Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 1\EX1_OPTReactantPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-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; 1/11=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; ------------------ EX1_OPTReactantPM6 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28286 -0.66716 -0.42522 H -3.08919 -1.26721 -0.02716 H -1.46928 -1.25878 -0.82624 C -2.28451 0.66021 -0.42286 H -1.47234 1.25527 -0.82164 H -3.09234 1.25682 -0.02268 C 0.85207 1.50675 0.62895 H 0.21988 1.11853 1.41582 H 0.87607 2.58617 0.5965 C 1.53647 0.73635 -0.22037 H 2.15974 1.18773 -0.99868 C 1.54258 -0.73197 -0.2167 H 2.17873 -1.18197 -0.98532 C 0.85407 -1.50386 0.62794 H 0.20896 -1.11703 1.40497 H 0.8871 -2.5832 0.60095 Add virtual bond connecting atoms C7 and H5 Dist= 5.20D+00. Add virtual bond connecting atoms H8 and H5 Dist= 5.31D+00. Add virtual bond connecting atoms C14 and H3 Dist= 5.20D+00. Add virtual bond connecting atoms H15 and H3 Dist= 5.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0829 estimate D2E/DX2 ! ! R3 R(1,4) 1.3274 estimate D2E/DX2 ! ! R4 R(3,14) 2.7519 estimate D2E/DX2 ! ! R5 R(3,15) 2.7955 estimate D2E/DX2 ! ! R6 R(4,5) 1.0829 estimate D2E/DX2 ! ! R7 R(4,6) 1.0811 estimate D2E/DX2 ! ! R8 R(5,7) 2.7514 estimate D2E/DX2 ! ! R9 R(5,8) 2.8087 estimate D2E/DX2 ! ! R10 R(7,8) 1.0814 estimate D2E/DX2 ! ! R11 R(7,9) 1.0802 estimate D2E/DX2 ! ! R12 R(7,10) 1.3354 estimate D2E/DX2 ! ! R13 R(10,11) 1.0945 estimate D2E/DX2 ! ! R14 R(10,12) 1.4683 estimate D2E/DX2 ! ! R15 R(12,13) 1.0945 estimate D2E/DX2 ! ! R16 R(12,14) 1.3354 estimate D2E/DX2 ! ! R17 R(14,15) 1.0815 estimate D2E/DX2 ! ! R18 R(14,16) 1.0802 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1704 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.6055 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.224 estimate D2E/DX2 ! ! A4 A(1,3,14) 119.1602 estimate D2E/DX2 ! ! A5 A(1,3,15) 97.3395 estimate D2E/DX2 ! ! A6 A(1,4,5) 123.223 estimate D2E/DX2 ! ! A7 A(1,4,6) 123.6055 estimate D2E/DX2 ! ! A8 A(5,4,6) 113.1713 estimate D2E/DX2 ! ! A9 A(4,5,7) 119.318 estimate D2E/DX2 ! ! A10 A(4,5,8) 97.5709 estimate D2E/DX2 ! ! A11 A(5,7,9) 95.409 estimate D2E/DX2 ! ! A12 A(5,7,10) 92.575 estimate D2E/DX2 ! ! A13 A(8,7,9) 113.1775 estimate D2E/DX2 ! ! A14 A(8,7,10) 123.7286 estimate D2E/DX2 ! ! A15 A(9,7,10) 123.0939 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.4105 estimate D2E/DX2 ! ! A17 A(7,10,12) 125.2712 estimate D2E/DX2 ! ! A18 A(11,10,12) 114.3182 estimate D2E/DX2 ! ! A19 A(10,12,13) 114.3174 estimate D2E/DX2 ! ! A20 A(10,12,14) 125.2718 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.4107 estimate D2E/DX2 ! ! A22 A(3,14,12) 92.842 estimate D2E/DX2 ! ! A23 A(3,14,16) 95.8315 estimate D2E/DX2 ! ! A24 A(12,14,15) 123.7275 estimate D2E/DX2 ! ! A25 A(12,14,16) 123.0934 estimate D2E/DX2 ! ! A26 A(15,14,16) 113.179 estimate D2E/DX2 ! ! D1 D(2,1,3,14) -103.984 estimate D2E/DX2 ! ! D2 D(2,1,3,15) -98.3092 estimate D2E/DX2 ! ! D3 D(4,1,3,14) 75.9134 estimate D2E/DX2 ! ! D4 D(4,1,3,15) 81.5883 estimate D2E/DX2 ! ! D5 D(2,1,4,5) 179.8771 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D7 D(3,1,4,5) -0.0097 estimate D2E/DX2 ! ! D8 D(3,1,4,6) -179.8869 estimate D2E/DX2 ! ! D9 D(1,3,14,12) -108.8377 estimate D2E/DX2 ! ! D10 D(1,3,14,16) 127.4797 estimate D2E/DX2 ! ! D11 D(1,4,5,7) -75.9559 estimate D2E/DX2 ! ! D12 D(1,4,5,8) -81.6649 estimate D2E/DX2 ! ! D13 D(6,4,5,7) 103.9328 estimate D2E/DX2 ! ! D14 D(6,4,5,8) 98.2239 estimate D2E/DX2 ! ! D15 D(4,5,7,9) -127.6876 estimate D2E/DX2 ! ! D16 D(4,5,7,10) 108.721 estimate D2E/DX2 ! ! D17 D(5,7,10,11) 98.0815 estimate D2E/DX2 ! ! D18 D(5,7,10,12) -82.0711 estimate D2E/DX2 ! ! D19 D(8,7,10,11) 179.909 estimate D2E/DX2 ! ! D20 D(8,7,10,12) -0.2436 estimate D2E/DX2 ! ! D21 D(9,7,10,11) -0.0788 estimate D2E/DX2 ! ! D22 D(9,7,10,12) 179.7687 estimate D2E/DX2 ! ! D23 D(7,10,12,13) -179.1793 estimate D2E/DX2 ! ! D24 D(7,10,12,14) 0.7119 estimate D2E/DX2 ! ! D25 D(11,10,12,13) 0.6764 estimate D2E/DX2 ! ! D26 D(11,10,12,14) -179.4324 estimate D2E/DX2 ! ! D27 D(10,12,14,3) 81.358 estimate D2E/DX2 ! ! D28 D(10,12,14,15) 0.2415 estimate D2E/DX2 ! ! D29 D(10,12,14,16) -179.796 estimate D2E/DX2 ! ! D30 D(13,12,14,3) -98.7569 estimate D2E/DX2 ! ! D31 D(13,12,14,15) -179.8735 estimate D2E/DX2 ! ! D32 D(13,12,14,16) 0.0891 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282855 -0.667156 -0.425219 2 1 0 -3.089188 -1.267206 -0.027160 3 1 0 -1.469282 -1.258783 -0.826244 4 6 0 -2.284512 0.660207 -0.422860 5 1 0 -1.472342 1.255271 -0.821643 6 1 0 -3.092340 1.256824 -0.022676 7 6 0 0.852065 1.506748 0.628953 8 1 0 0.219881 1.118526 1.415819 9 1 0 0.876065 2.586174 0.596500 10 6 0 1.536468 0.736346 -0.220367 11 1 0 2.159737 1.187726 -0.998676 12 6 0 1.542577 -0.731973 -0.216697 13 1 0 2.178731 -1.181967 -0.985324 14 6 0 0.854073 -1.503864 0.627940 15 1 0 0.208962 -1.117031 1.404968 16 1 0 0.887102 -2.583200 0.600949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082933 1.806295 0.000000 4 C 1.327366 2.125795 2.123639 0.000000 5 H 2.123631 3.099723 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099729 1.081057 1.806307 7 C 3.957886 4.864029 3.892867 3.414829 2.751425 8 H 3.583541 4.327106 3.678548 3.140506 2.808657 9 H 4.648316 5.564236 4.723192 3.838970 3.049172 10 C 4.074188 5.044625 3.658163 3.827099 3.111873 11 H 4.848305 5.875521 4.380059 4.512337 3.637018 12 C 3.831659 4.666438 3.117751 4.077656 3.661261 13 H 4.525980 5.355027 3.652288 4.861122 4.392864 14 C 3.413142 4.004306 2.751853 3.954504 3.889257 15 H 3.124280 3.598797 2.795515 3.566082 3.662294 16 H 3.843549 4.235238 3.056715 4.650485 4.724892 6 7 8 9 10 6 H 0.000000 7 C 4.005673 0.000000 8 H 3.613752 1.081449 0.000000 9 H 4.230696 1.080180 1.804398 0.000000 10 C 4.662171 1.335392 2.134612 2.127268 0.000000 11 H 5.342440 2.112098 3.098002 2.479528 1.094520 12 C 5.047317 2.490743 2.799818 3.480751 1.468336 13 H 5.887154 3.405161 3.859385 4.289288 2.162773 14 C 4.859925 3.010613 2.810673 4.090218 2.490749 15 H 4.309519 2.810693 2.235610 3.848685 2.799820 16 H 5.565128 4.090194 3.848633 5.169388 3.480750 11 12 13 14 15 11 H 0.000000 12 C 2.162781 0.000000 13 H 2.369807 1.094520 0.000000 14 C 3.405186 1.335390 2.112098 0.000000 15 H 3.859395 2.134618 3.098016 1.081471 0.000000 16 H 4.289322 2.127260 2.479520 1.080179 1.804431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.290282 -0.663754 -0.166086 2 1 0 -3.046279 -1.262580 0.322340 3 1 0 -1.529203 -1.256615 -0.658041 4 6 0 -2.289687 0.663610 -0.163832 5 1 0 -1.527982 1.257441 -0.653648 6 1 0 -3.045148 1.261452 0.326625 7 6 0 0.948431 1.505492 0.519462 8 1 0 0.410528 1.118248 1.373999 9 1 0 0.970134 2.584879 0.484232 10 6 0 1.529290 0.734032 -0.402885 11 1 0 2.059416 1.184448 -1.247909 12 6 0 1.533602 -0.734294 -0.399633 13 1 0 2.076306 -1.185271 -1.236334 14 6 0 0.945841 -1.505120 0.518860 15 1 0 0.395115 -1.117291 1.364950 16 1 0 0.973939 -2.584505 0.488471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260454 1.9641632 1.4819926 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.328005691903 -1.254313252803 -0.313856876817 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 H2 Shell 2 S 6 bf 5 - 5 -5.756633004512 -2.385930122845 0.609134554942 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 H3 Shell 3 S 6 bf 6 - 6 -2.889774965811 -2.374657737497 -1.243516806557 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 C4 Shell 4 SP 6 bf 7 - 10 -4.326880705467 1.254041342907 -0.309597331639 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 H5 Shell 5 S 6 bf 11 - 11 -2.887468106758 2.376219470222 -1.235216536199 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 H6 Shell 6 S 6 bf 12 - 12 -5.754496341183 2.383799223519 0.617231249150 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 C7 Shell 7 SP 6 bf 13 - 16 1.792273913890 2.844966767052 0.981640748117 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 H8 Shell 8 S 6 bf 17 - 17 0.775786047934 2.113181735525 2.596482615862 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 18 - 18 1.833286996031 4.884713674006 0.915066513939 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 C10 Shell 10 SP 6 bf 19 - 22 2.889939371366 1.387119795188 -0.761342257482 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 H11 Shell 11 S 6 bf 23 - 23 3.891732456292 2.238281881969 -2.358205801040 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 C12 Shell 12 SP 6 bf 24 - 27 2.898088698776 -1.387614901834 -0.755197478685 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 H13 Shell 13 S 6 bf 28 - 28 3.923649122031 -2.239836677586 -2.336332081429 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 C14 Shell 14 SP 6 bf 29 - 32 1.787381082262 -2.844264775047 0.980502724326 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 H15 Shell 15 S 6 bf 33 - 33 0.746658884790 -2.111373883829 2.579382337373 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 H16 Shell 16 S 6 bf 34 - 34 1.840478897645 -4.884007416261 0.923076787039 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9666723956 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713761520535E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.07334 0.59536 0.01413 -0.02040 -0.44375 2 1PX 0.00913 -0.00141 0.00507 0.01377 0.00121 3 1PY 0.01895 0.18298 -0.01094 -0.01324 0.32417 4 1PZ -0.00096 0.00121 -0.00101 -0.00039 -0.00054 5 2 H 1S 0.02617 0.22913 0.00761 -0.01062 -0.31487 6 3 H 1S 0.04036 0.22585 0.01948 0.00597 -0.30989 7 4 C 1S 0.07333 0.59534 -0.01461 -0.02077 0.44377 8 1PX 0.00911 -0.00158 -0.00503 0.01373 -0.00094 9 1PY -0.01896 -0.18299 -0.01081 0.01297 0.32415 10 1PZ -0.00104 0.00059 0.00103 -0.00037 0.00166 11 5 H 1S 0.04039 0.22582 -0.01970 0.00569 0.30987 12 6 H 1S 0.02616 0.22912 -0.00780 -0.01086 0.31488 13 7 C 1S 0.36988 -0.03688 -0.47500 0.36557 -0.00393 14 1PX 0.05524 -0.01881 -0.05578 -0.07468 -0.02504 15 1PY -0.11123 0.01433 0.01989 0.09099 0.00657 16 1PZ -0.09022 0.01438 0.08996 0.11741 0.01591 17 8 H 1S 0.15104 -0.00557 -0.16745 0.23258 0.01426 18 9 H 1S 0.12373 -0.01024 -0.21239 0.21837 0.00292 19 10 C 1S 0.49954 -0.07304 -0.32673 -0.29071 -0.03029 20 1PX -0.05169 -0.00183 0.05777 -0.13101 -0.00629 21 1PY -0.05613 0.01104 -0.22292 0.22198 -0.01817 22 1PZ 0.08095 -0.00763 -0.09075 0.20610 -0.00059 23 11 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01945 24 12 C 1S 0.49949 -0.07290 0.32687 -0.29066 0.03006 25 1PX -0.05277 -0.00171 -0.05807 -0.13132 0.00625 26 1PY 0.05621 -0.01117 -0.22282 -0.22187 -0.01861 27 1PZ 0.08021 -0.00744 0.09072 0.20605 0.00088 28 13 H 1S 0.17746 -0.02867 0.14407 -0.20637 0.01937 29 14 C 1S 0.36983 -0.03641 0.47504 0.36557 0.00427 30 1PX 0.05579 -0.01898 0.05660 -0.07521 0.02531 31 1PY 0.11117 -0.01427 0.01987 -0.09089 0.00629 32 1PZ -0.08991 0.01436 -0.08951 0.11709 -0.01587 33 15 H 1S 0.15106 -0.00508 0.16746 0.23255 -0.01445 34 16 H 1S 0.12370 -0.01009 0.21238 0.21836 -0.00252 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.02881 -0.00450 0.00076 -0.00669 -0.00168 2 1PX -0.00726 0.03018 0.46697 -0.02583 0.00594 3 1PY -0.02032 -0.00073 0.00605 -0.05554 -0.61010 4 1PZ 0.00096 -0.00980 -0.30195 0.03635 -0.00559 5 2 H 1S 0.02404 -0.01785 -0.30531 0.04264 0.24457 6 3 H 1S 0.01225 0.01482 0.30130 -0.00129 0.24878 7 4 C 1S -0.02843 -0.00415 0.00075 -0.00637 -0.00168 8 1PX 0.00633 0.03000 0.46698 -0.02618 0.00647 9 1PY -0.02070 0.00098 -0.00545 0.05567 0.61011 10 1PZ -0.00081 -0.00972 -0.30195 0.03667 -0.00352 11 5 H 1S -0.01281 0.01484 0.30131 -0.00145 0.24880 12 6 H 1S -0.02355 -0.01749 -0.30533 0.04313 0.24457 13 7 C 1S 0.23731 -0.05449 -0.01184 0.01602 -0.01120 14 1PX -0.17350 -0.07436 -0.04048 -0.23544 -0.00475 15 1PY 0.13612 -0.36322 0.02599 0.11689 -0.00692 16 1PZ 0.27779 0.11615 0.00418 0.37665 -0.05087 17 8 H 1S 0.26028 0.14081 0.00838 0.27947 -0.02918 18 9 H 1S 0.19622 -0.26262 0.01241 0.08460 -0.00886 19 10 C 1S -0.30566 0.01049 -0.00499 -0.01038 -0.00087 20 1PX -0.07282 -0.16398 -0.00036 0.16612 -0.03657 21 1PY -0.16471 -0.30628 -0.00638 -0.29725 0.02597 22 1PZ 0.11913 0.25834 -0.05749 -0.25979 -0.00005 23 11 H 1S -0.26381 -0.26118 0.02693 0.11404 -0.00593 24 12 C 1S 0.30569 0.01049 -0.00427 -0.01044 0.00042 25 1PX 0.07641 -0.16716 -0.00001 0.16605 -0.03947 26 1PY -0.16470 0.30644 0.00588 0.29709 -0.02598 27 1PZ -0.11675 0.25606 -0.05726 -0.25997 0.00478 28 13 H 1S 0.26381 -0.26117 0.02711 0.11397 -0.00922 29 14 C 1S -0.23733 -0.05450 -0.01222 0.01606 -0.01052 30 1PX 0.17676 -0.07693 -0.04027 -0.24007 -0.00444 31 1PY 0.13597 0.36326 -0.02451 -0.11672 0.01741 32 1PZ -0.27575 0.11423 0.00355 0.37377 -0.05033 33 15 H 1S -0.26023 0.14079 0.00859 0.27943 -0.02590 34 16 H 1S -0.19626 -0.26261 0.01104 0.08468 -0.01626 11 12 13 14 15 O O O O O Eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 1 1 C 1S -0.00153 -0.00405 0.00352 -0.00247 0.01225 2 1PX 0.00337 0.03504 -0.02566 -0.42007 0.00692 3 1PY 0.00795 0.00242 -0.00464 0.00180 -0.03778 4 1PZ 0.00024 -0.01821 -0.02784 0.27418 -0.05633 5 2 H 1S -0.00567 -0.02948 0.00855 0.34655 0.00065 6 3 H 1S -0.00200 0.02537 -0.00308 -0.34872 0.02667 7 4 C 1S 0.00120 0.00425 0.00350 0.00214 0.01227 8 1PX -0.00488 -0.03406 -0.00255 0.42095 0.01188 9 1PY -0.00548 0.00341 0.00476 0.00168 0.03799 10 1PZ 0.00148 0.01799 -0.04270 -0.27126 -0.05931 11 5 H 1S -0.00450 -0.02469 0.01599 0.34805 0.03066 12 6 H 1S 0.00125 0.02945 -0.01055 -0.34648 -0.00338 13 7 C 1S -0.04180 0.03543 -0.00273 -0.00775 -0.00199 14 1PX 0.01617 0.21727 0.08368 -0.02944 0.35941 15 1PY 0.49527 0.11197 0.32678 0.00143 -0.01862 16 1PZ -0.02950 -0.32711 -0.09108 -0.05501 0.24129 17 8 H 1S -0.15285 -0.28762 -0.20895 -0.02274 0.01547 18 9 H 1S 0.33679 0.11985 0.27384 -0.00057 -0.01684 19 10 C 1S -0.04867 -0.08270 0.05104 -0.00858 -0.00228 20 1PX 0.15199 -0.17848 -0.05362 -0.04028 0.47586 21 1PY 0.01357 0.00508 -0.42018 0.01089 0.02703 22 1PZ -0.24695 0.30687 0.14309 -0.00386 0.27979 23 11 H 1S 0.16876 -0.31504 -0.23526 -0.01498 0.02092 24 12 C 1S 0.04870 0.08272 0.05121 0.00579 -0.00491 25 1PX -0.15971 0.19839 -0.05539 0.03920 0.46506 26 1PY 0.01436 0.00514 0.42048 -0.01129 -0.02293 27 1PZ 0.24161 -0.29414 0.14189 -0.00626 0.29794 28 13 H 1S -0.16870 0.31491 -0.23502 0.02783 0.00796 29 14 C 1S 0.04207 -0.03544 -0.00212 0.00784 0.00101 30 1PX -0.02240 -0.21055 0.08872 0.02036 0.36325 31 1PY 0.49505 0.11200 -0.32612 0.01943 0.02326 32 1PZ 0.02615 0.33117 -0.08614 0.05837 0.23587 33 15 H 1S 0.15342 0.28747 -0.20798 0.03432 0.00843 34 16 H 1S -0.33652 -0.11967 0.27361 -0.01424 -0.01608 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00089 -0.01340 0.00671 0.00030 0.00607 2 1PX 0.38516 -0.03702 0.01159 -0.38329 0.02362 3 1PY -0.00273 0.00921 -0.00705 0.00076 -0.00411 4 1PZ 0.58985 0.03105 -0.00021 -0.59319 0.02401 5 2 H 1S -0.00100 0.02568 0.00072 0.00059 -0.00279 6 3 H 1S 0.00213 -0.02820 -0.00305 -0.00094 -0.00294 7 4 C 1S 0.00083 0.01348 0.00671 -0.00034 -0.00598 8 1PX 0.38492 0.03736 0.01156 0.38327 -0.02351 9 1PY 0.00034 0.00942 0.00703 -0.00163 -0.00393 10 1PZ 0.58999 -0.03083 -0.00020 0.59325 -0.02407 11 5 H 1S 0.00198 0.02828 -0.00304 0.00100 0.00286 12 6 H 1S -0.00084 -0.02569 0.00073 -0.00059 0.00278 13 7 C 1S -0.00805 -0.00029 -0.00003 -0.00452 0.00133 14 1PX 0.03045 0.47682 0.47090 -0.00986 -0.35884 15 1PY 0.01769 -0.00020 0.00014 0.00185 -0.00087 16 1PZ -0.00519 0.29853 0.29553 -0.01289 -0.22689 17 8 H 1S -0.01763 -0.00081 -0.00036 0.00091 0.00051 18 9 H 1S 0.01220 0.00000 0.00082 0.00062 -0.00135 19 10 C 1S 0.00271 -0.00016 0.00017 -0.00020 -0.00138 20 1PX 0.02915 0.35821 -0.36994 0.02514 0.47823 21 1PY -0.01204 0.00096 -0.00067 0.00084 0.00184 22 1PZ 0.02760 0.22617 -0.23210 0.01601 0.29964 23 11 H 1S -0.00989 -0.00066 -0.00090 -0.00107 -0.00039 24 12 C 1S 0.00254 -0.00003 0.00049 0.00015 0.00110 25 1PX 0.02852 -0.35637 -0.36702 -0.02494 -0.47423 26 1PY 0.01225 -0.00168 -0.00246 0.00065 -0.00177 27 1PZ 0.02872 -0.22905 -0.23654 -0.01634 -0.30602 28 13 H 1S -0.01070 -0.00124 0.00076 0.00102 -0.00193 29 14 C 1S -0.00812 0.00105 -0.00077 0.00470 -0.00010 30 1PX 0.03153 -0.47265 0.46653 0.00964 0.35688 31 1PY -0.01791 -0.00313 0.00311 0.00211 0.00300 32 1PZ -0.00569 -0.30504 0.30230 0.01315 0.23007 33 15 H 1S -0.01836 0.00063 -0.00041 -0.00101 -0.00038 34 16 H 1S 0.01251 -0.00039 0.00102 -0.00066 0.00100 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.00068 0.00050 -0.01226 -0.00178 0.05294 2 1PX -0.00009 -0.00186 0.36217 -0.00035 0.00641 3 1PY 0.00063 0.00002 0.01183 -0.01901 0.57271 4 1PZ 0.00128 0.00350 -0.23383 -0.00297 -0.00417 5 2 H 1S 0.00047 -0.00297 0.40622 -0.00827 0.26433 6 3 H 1S 0.00134 0.00357 -0.38524 -0.01020 0.25454 7 4 C 1S 0.00071 0.00043 -0.01227 0.00158 -0.05297 8 1PX 0.00011 -0.00197 0.36218 0.00043 -0.00597 9 1PY 0.00065 -0.00013 -0.01134 -0.01916 0.57269 10 1PZ -0.00124 0.00340 -0.23381 0.00273 0.00615 11 5 H 1S -0.00133 0.00362 -0.38522 0.01012 -0.25446 12 6 H 1S -0.00049 -0.00292 0.40620 0.00861 -0.26439 13 7 C 1S 0.01078 -0.09655 0.00389 0.13948 -0.03104 14 1PX 0.00302 -0.17070 -0.01268 -0.02336 -0.06774 15 1PY 0.14223 0.02426 0.01086 -0.17645 0.03689 16 1PZ -0.00342 0.26959 0.00076 0.03867 0.09390 17 8 H 1S 0.09150 -0.23763 -0.00124 -0.23482 -0.06910 18 9 H 1S -0.22335 0.08134 -0.00872 0.06393 -0.00014 19 10 C 1S -0.27559 -0.02259 0.00710 -0.37292 0.06036 20 1PX 0.01104 -0.21438 -0.00348 -0.10704 -0.04944 21 1PY 0.58446 0.01539 0.00375 -0.02153 0.03690 22 1PZ -0.02218 0.34374 0.00459 0.16821 0.07967 23 11 H 1S -0.05692 0.40074 0.00003 0.45739 0.02004 24 12 C 1S 0.27563 -0.02250 0.00685 0.37191 -0.05927 25 1PX -0.01446 -0.22041 -0.00344 0.10907 0.04954 26 1PY 0.58447 -0.01503 -0.00370 -0.02098 0.03616 27 1PZ 0.01961 0.33965 0.00460 -0.16786 -0.07888 28 13 H 1S 0.05688 0.40052 0.00018 -0.45716 -0.02048 29 14 C 1S -0.01078 -0.09656 0.00395 -0.13888 0.03058 30 1PX -0.00393 -0.17280 -0.01261 0.02539 0.06864 31 1PY 0.14214 -0.02413 -0.01072 -0.17481 0.03504 32 1PZ 0.00269 0.26800 0.00060 -0.03784 -0.09282 33 15 H 1S -0.09145 -0.23741 -0.00122 0.23421 0.06976 34 16 H 1S 0.22328 0.08129 -0.00866 -0.06280 -0.00120 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23256 0.23402 1 1 C 1S -0.01787 -0.00375 0.02466 0.02385 -0.01411 2 1PX -0.00444 0.00827 0.00048 0.00571 -0.00107 3 1PY -0.15518 0.00409 -0.01871 0.01376 0.01067 4 1PZ 0.00015 -0.00411 0.00485 -0.00302 -0.00148 5 2 H 1S -0.07059 0.01323 -0.02537 -0.00513 0.01354 6 3 H 1S -0.06647 -0.00472 -0.01665 -0.01319 0.01181 7 4 C 1S 0.01777 -0.00399 0.02481 -0.02367 -0.01402 8 1PX 0.00409 0.00816 0.00050 -0.00565 -0.00111 9 1PY -0.15524 -0.00269 0.01865 0.01388 -0.01069 10 1PZ -0.00065 -0.00415 0.00471 0.00306 -0.00141 11 5 H 1S 0.06668 -0.00526 -0.01688 0.01302 0.01184 12 6 H 1S 0.07049 0.01262 -0.02540 0.00499 0.01345 13 7 C 1S -0.15756 0.10497 0.43951 -0.19572 0.10457 14 1PX -0.22157 0.04935 -0.07664 -0.03872 0.17169 15 1PY 0.14688 -0.44882 0.05269 -0.37611 0.13924 16 1PZ 0.35498 -0.07832 0.12182 0.06149 -0.27144 17 8 H 1S -0.22085 -0.17053 -0.37979 -0.05088 0.22306 18 9 H 1S 0.00919 0.34642 -0.33487 0.46271 -0.21390 19 10 C 1S 0.26350 -0.25697 -0.05478 -0.04373 -0.29548 20 1PX -0.17282 0.08299 0.07017 0.06805 -0.05445 21 1PY 0.14941 -0.15938 -0.06742 0.23976 -0.23684 22 1PZ 0.27458 -0.13218 -0.11266 -0.10842 0.08693 23 11 H 1S 0.01648 0.10618 -0.03567 -0.15234 0.33691 24 12 C 1S -0.26158 -0.26030 -0.05507 0.04636 -0.29528 25 1PX 0.17388 0.08517 0.07193 -0.06975 -0.05743 26 1PY 0.14801 0.16076 0.06632 0.23785 0.23914 27 1PZ -0.27311 -0.13287 -0.11171 0.10549 0.08581 28 13 H 1S -0.01761 0.10785 -0.03594 0.14902 0.33820 29 14 C 1S 0.15691 0.10674 0.43829 0.19655 0.10668 30 1PX 0.22522 0.04930 -0.07812 0.03951 0.17625 31 1PY 0.14374 0.45028 -0.05109 -0.37539 -0.14267 32 1PZ -0.35191 -0.08244 0.12112 -0.05648 -0.26939 33 15 H 1S 0.22188 -0.16957 -0.37965 0.04739 0.22340 34 16 H 1S -0.01146 0.34633 -0.33275 -0.46241 -0.21819 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53876 -0.11095 -0.36531 0.02447 2 1PX 0.06874 -0.40732 0.01763 0.04436 3 1PY -0.20253 -0.00393 0.29841 0.00295 4 1PZ -0.04487 0.26181 -0.01040 -0.03395 5 2 H 1S 0.33562 -0.27512 0.37437 0.02359 6 3 H 1S 0.21925 0.42493 0.35153 -0.05936 7 4 C 1S 0.53886 0.05938 -0.37723 -0.02088 8 1PX -0.06890 0.40580 -0.03960 -0.04441 9 1PY -0.20254 -0.04463 -0.29507 0.00580 10 1PZ 0.04419 -0.26087 0.02515 0.03377 11 5 H 1S -0.21936 -0.37225 0.40739 0.05556 12 6 H 1S -0.33570 0.32422 0.33242 -0.02711 13 7 C 1S 0.00447 0.04467 0.01692 0.35939 14 1PX -0.00921 -0.01905 0.00009 -0.08875 15 1PY -0.01798 -0.01849 0.00399 -0.08850 16 1PZ 0.00090 0.01435 0.02265 0.14377 17 8 H 1S -0.01047 -0.05238 -0.03020 -0.41766 18 9 H 1S 0.01606 -0.00775 -0.01774 -0.14259 19 10 C 1S -0.00183 0.00132 0.00820 0.01963 20 1PX 0.00793 0.02090 0.00689 0.15677 21 1PY 0.00847 0.00446 0.00571 0.00361 22 1PZ -0.01146 -0.03268 -0.00759 -0.24850 23 11 H 1S -0.01107 -0.02770 -0.01514 -0.21082 24 12 C 1S 0.00195 -0.00019 0.00808 -0.01977 25 1PX -0.00809 -0.02023 0.00814 -0.15920 26 1PY 0.00836 0.00363 -0.00630 0.00387 27 1PZ 0.01131 0.03132 -0.00936 0.24734 28 13 H 1S 0.01095 0.02556 -0.01655 0.21117 29 14 C 1S -0.00458 -0.04229 0.01934 -0.35998 30 1PX 0.00924 0.01921 -0.00197 0.09110 31 1PY -0.01781 -0.01884 -0.00218 -0.08867 32 1PZ -0.00063 -0.01097 0.02306 -0.14283 33 15 H 1S 0.01035 0.04805 -0.03325 0.41857 34 16 H 1S -0.01581 0.00551 -0.01711 0.14292 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00196 1.09629 3 1PY -0.06644 -0.00269 1.03318 4 1PZ -0.00158 -0.06350 0.00196 1.04192 5 2 H 1S 0.55438 -0.58337 -0.42562 0.37694 0.85995 6 3 H 1S 0.55330 0.58384 -0.42130 -0.37855 -0.00606 7 4 C 1S 0.32464 -0.00068 0.51249 0.00125 -0.00363 8 1PX -0.00112 0.37774 -0.00175 0.40270 0.00994 9 1PY -0.51250 -0.00053 -0.61030 -0.00305 0.01769 10 1PZ -0.00046 0.40276 -0.00192 0.73899 -0.00737 11 5 H 1S -0.00362 -0.00880 -0.01481 0.00651 0.09098 12 6 H 1S -0.00364 0.00993 -0.01768 -0.00742 -0.02597 13 7 C 1S -0.00075 -0.00401 0.00056 -0.00485 -0.00063 14 1PX -0.00183 -0.00039 0.00267 0.00489 0.00034 15 1PY 0.00083 0.00150 -0.00009 0.00208 -0.00050 16 1PZ -0.00210 -0.00568 0.00179 -0.00435 0.00021 17 8 H 1S 0.00056 0.00061 0.00126 0.00014 0.00019 18 9 H 1S 0.00058 0.00082 0.00027 0.00080 -0.00045 19 10 C 1S -0.00059 -0.00059 0.00045 0.00016 -0.00006 20 1PX 0.00089 0.00546 -0.00275 0.00637 0.00185 21 1PY 0.00033 0.00026 -0.00026 0.00008 -0.00026 22 1PZ 0.00040 0.00397 -0.00148 0.00455 0.00119 23 11 H 1S 0.00015 -0.00018 -0.00002 -0.00085 -0.00013 24 12 C 1S -0.00206 -0.00201 0.00153 0.00148 0.00064 25 1PX 0.01151 0.01211 -0.00977 -0.00735 -0.00248 26 1PY 0.00052 0.00097 -0.00030 -0.00033 -0.00021 27 1PZ 0.00679 0.00744 -0.00564 -0.00455 -0.00113 28 13 H 1S -0.00033 0.00045 0.00023 0.00028 -0.00022 29 14 C 1S -0.00768 -0.00546 0.00454 0.00333 0.00076 30 1PX 0.00576 -0.00510 -0.00159 -0.01067 -0.00164 31 1PY -0.00016 0.00144 0.00021 0.00007 0.00022 32 1PZ -0.00077 -0.00487 0.00100 -0.00433 -0.00040 33 15 H 1S 0.00000 0.00535 0.00107 0.00879 0.00229 34 16 H 1S -0.00092 -0.00010 0.00048 0.00128 0.00012 6 7 8 9 10 6 3 H 1S 0.85181 7 4 C 1S -0.00362 1.11725 8 1PX -0.00881 0.00201 1.09626 9 1PY 0.01480 0.06645 0.00286 1.03317 10 1PZ 0.00653 -0.00138 -0.06353 -0.00193 1.04184 11 5 H 1S -0.02603 0.55330 0.58427 0.42205 -0.37706 12 6 H 1S 0.09098 0.55438 -0.58299 0.42486 0.37839 13 7 C 1S 0.00020 -0.00761 -0.00540 -0.00453 0.00335 14 1PX -0.00081 0.00572 -0.00515 0.00161 -0.01075 15 1PY -0.00044 0.00007 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0.00084 11 12 13 14 15 11 5 H 1S 0.85182 12 6 H 1S -0.00607 0.85996 13 7 C 1S 0.00618 0.00076 1.12078 14 1PX -0.02160 -0.00166 -0.02804 1.03648 15 1PY -0.00020 -0.00022 0.03621 0.02751 1.10283 16 1PZ -0.01382 -0.00041 0.04433 -0.02706 -0.04559 17 8 H 1S 0.00889 0.00223 0.55287 -0.39742 -0.31681 18 9 H 1S 0.00646 0.00013 0.55677 0.03267 0.80871 19 10 C 1S 0.00293 0.00065 0.32463 0.21904 -0.30625 20 1PX -0.00731 -0.00249 -0.22628 0.58579 0.18703 21 1PY 0.00100 0.00020 0.27857 0.18025 -0.10988 22 1PZ -0.00164 -0.00111 0.35876 0.60386 -0.29521 23 11 H 1S 0.00190 -0.00021 -0.00896 -0.01301 0.00388 24 12 C 1S 0.00086 -0.00005 -0.00330 0.00334 0.02076 25 1PX -0.00180 0.00182 0.00587 0.00620 0.00113 26 1PY 0.00104 0.00027 -0.01265 -0.00659 0.03180 27 1PZ -0.00039 0.00120 -0.00928 -0.00077 -0.00238 28 13 H 1S 0.00047 -0.00012 0.03978 0.02029 -0.03292 29 14 C 1S 0.00019 -0.00063 -0.01945 0.00478 0.01246 30 1PX -0.00079 0.00033 0.00384 -0.18929 -0.00173 31 1PY 0.00045 0.00049 -0.01246 0.00104 0.00438 32 1PZ -0.00081 0.00022 -0.00694 -0.10909 0.00324 33 15 H 1S 0.00147 0.00020 0.00206 0.00011 -0.01239 34 16 H 1S 0.00036 -0.00045 0.00669 -0.00303 -0.00203 16 17 18 19 20 16 1PZ 1.06433 17 8 H 1S 0.63332 0.84519 18 9 H 1S -0.05307 -0.00078 0.85258 19 10 C 1S -0.34800 0.00440 -0.01507 1.10525 20 1PX 0.60422 0.00840 0.00671 0.03293 0.99882 21 1PY -0.28243 -0.01016 0.00176 0.01504 0.01806 22 1PZ 0.00518 -0.01395 -0.00873 -0.05318 -0.03088 23 11 H 1S 0.02211 0.08889 -0.02247 0.56176 0.39088 24 12 C 1S -0.00574 -0.02034 0.05296 0.26360 -0.01451 25 1PX -0.00213 0.00046 -0.00447 -0.01759 0.20721 26 1PY 0.01118 -0.02746 0.07934 0.47549 -0.01303 27 1PZ 0.00761 -0.00050 0.00628 0.02338 0.07941 28 13 H 1S -0.03496 0.00670 -0.01331 -0.02343 0.00332 29 14 C 1S -0.00635 0.00206 0.00669 -0.00331 0.00577 30 1PX -0.10424 0.00046 -0.00277 0.00382 0.00644 31 1PY -0.00368 0.01239 0.00204 -0.02077 -0.00162 32 1PZ -0.08961 0.00004 0.00420 -0.00542 -0.00114 33 15 H 1S -0.00018 0.03338 -0.00271 -0.02034 0.00041 34 16 H 1S 0.00404 -0.00271 0.00712 0.05296 -0.00400 21 22 23 24 25 21 1PY 0.98068 22 1PZ -0.02860 1.02979 23 11 H 1S 0.33129 -0.62295 0.86293 24 12 C 1S -0.47547 0.02567 -0.02343 1.10525 25 1PX 0.01856 0.07854 0.00274 0.03363 0.99984 26 1PY -0.67124 0.02591 -0.02480 -0.01509 -0.01833 27 1PZ -0.02186 0.13321 -0.00442 -0.05273 -0.03133 28 13 H 1S 0.02480 -0.00407 -0.01268 0.56175 0.40002 29 14 C 1S 0.01264 -0.00935 0.03978 0.32463 -0.22884 30 1PX 0.00678 -0.00197 0.02264 0.22149 0.57294 31 1PY 0.03180 0.00205 0.03291 0.30601 -0.18404 32 1PZ -0.01108 0.00739 -0.03349 -0.34667 0.61031 33 15 H 1S 0.02746 -0.00055 0.00670 0.00440 0.00850 34 16 H 1S -0.07933 0.00663 -0.01331 -0.01507 0.00676 26 27 28 29 30 26 1PY 0.98070 27 1PZ 0.02848 1.02877 28 13 H 1S -0.33170 -0.61690 0.86293 29 14 C 1S -0.27832 0.35731 -0.00895 1.12080 30 1PX -0.17732 0.61001 -0.01349 -0.02829 1.03774 31 1PY -0.10945 0.29696 -0.00386 -0.03617 -0.02847 32 1PZ 0.28414 0.01761 0.02182 0.04424 -0.02768 33 15 H 1S 0.01015 -0.01389 0.08889 0.55286 -0.40706 34 16 H 1S -0.00177 -0.00867 -0.02247 0.55677 0.03779 31 32 33 34 31 1PY 1.10291 32 1PZ 0.04500 1.06302 33 15 H 1S 0.31723 0.62693 0.84511 34 16 H 1S -0.80873 -0.04923 -0.00078 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00000 1.09629 3 1PY 0.00000 0.00000 1.03318 4 1PZ 0.00000 0.00000 0.00000 1.04192 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85995 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85181 7 4 C 1S 0.00000 1.11725 8 1PX 0.00000 0.00000 1.09626 9 1PY 0.00000 0.00000 0.00000 1.03317 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04184 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 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0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.98068 22 1PZ 0.00000 1.02979 23 11 H 1S 0.00000 0.00000 0.86293 24 12 C 1S 0.00000 0.00000 0.00000 1.10525 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99984 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98070 27 1PZ 0.00000 1.02877 28 13 H 1S 0.00000 0.00000 0.86293 29 14 C 1S 0.00000 0.00000 0.00000 1.12080 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03774 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.10291 32 1PZ 0.00000 1.06302 33 15 H 1S 0.00000 0.00000 0.84511 34 16 H 1S 0.00000 0.00000 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.11725 2 1PX 1.09629 3 1PY 1.03318 4 1PZ 1.04192 5 2 H 1S 0.85995 6 3 H 1S 0.85181 7 4 C 1S 1.11725 8 1PX 1.09626 9 1PY 1.03317 10 1PZ 1.04184 11 5 H 1S 0.85182 12 6 H 1S 0.85996 13 7 C 1S 1.12078 14 1PX 1.03648 15 1PY 1.10283 16 1PZ 1.06433 17 8 H 1S 0.84519 18 9 H 1S 0.85258 19 10 C 1S 1.10525 20 1PX 0.99882 21 1PY 0.98068 22 1PZ 1.02979 23 11 H 1S 0.86293 24 12 C 1S 1.10525 25 1PX 0.99984 26 1PY 0.98070 27 1PZ 1.02877 28 13 H 1S 0.86293 29 14 C 1S 1.12080 30 1PX 1.03774 31 1PY 1.10291 32 1PZ 1.06302 33 15 H 1S 0.84511 34 16 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288643 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859947 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851808 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288518 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851820 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859957 7 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324426 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845190 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862930 0.000000 0.000000 0.000000 14 C 0.000000 4.324472 0.000000 0.000000 15 H 0.000000 0.000000 0.845114 0.000000 16 H 0.000000 0.000000 0.000000 0.852574 Mulliken charges: 1 1 C -0.288643 2 H 0.140053 3 H 0.148192 4 C -0.288518 5 H 0.148180 6 H 0.140043 7 C -0.324426 8 H 0.154810 9 H 0.147422 10 C -0.114539 11 H 0.137067 12 C -0.114553 13 H 0.137070 14 C -0.324472 15 H 0.154886 16 H 0.147426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000397 4 C -0.000295 7 C -0.022194 10 C 0.022528 12 C 0.022517 14 C -0.022159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= 0.0002 Z= -0.0481 Tot= 0.0949 N-N= 1.329666723956D+02 E-N=-2.239814409447D+02 KE=-2.079568364576D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934247 4 O -0.809424 -0.811145 5 O -0.752261 -0.773716 6 O -0.676068 -0.681790 7 O -0.620685 -0.599654 8 O -0.584405 -0.577316 9 O -0.550375 -0.498390 10 O -0.526688 -0.485388 11 O -0.520766 -0.505437 12 O -0.455677 -0.459180 13 O -0.439380 -0.442330 14 O -0.438291 -0.466721 15 O -0.436693 -0.417865 16 O -0.387497 -0.375511 17 O -0.350915 -0.350707 18 V 0.011038 -0.262944 19 V 0.046790 -0.239684 20 V 0.073959 -0.220880 21 V 0.161493 -0.180548 22 V 0.190060 -0.207061 23 V 0.205627 -0.232556 24 V 0.213643 -0.242721 25 V 0.215346 -0.156363 26 V 0.215856 -0.145939 27 V 0.216131 -0.181607 28 V 0.230467 -0.239182 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236313 -0.217052 32 V 0.243669 -0.191336 33 V 0.243686 -0.218398 34 V 0.245511 -0.208692 Total kinetic energy from orbitals=-2.079568364576D+01 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 -0.000232297 -0.000001124 -0.000017797 2 1 -0.000034712 0.000000837 -0.000036353 3 1 -0.000004834 0.000000524 0.000032352 4 6 -0.000226991 -0.000000714 -0.000009483 5 1 -0.000003993 -0.000001035 0.000033797 6 1 -0.000033549 -0.000000918 -0.000035081 7 6 0.000104105 0.000001398 -0.000005050 8 1 0.000008584 0.000000284 -0.000001096 9 1 0.000007693 -0.000000185 -0.000001479 10 6 0.000131165 -0.000000508 0.000016259 11 1 0.000011856 0.000000011 0.000001751 12 6 0.000149609 0.000000768 0.000033003 13 1 0.000018061 -0.000000159 0.000006990 14 6 0.000093471 0.000000568 -0.000012606 15 1 0.000002722 0.000000076 -0.000005208 16 1 0.000009109 0.000000178 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232297 RMS 0.000060292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267709 RMS 0.000079241 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00829 0.01246 0.01273 0.01356 0.01493 Eigenvalues --- 0.02104 0.02128 0.02177 0.02236 0.02541 Eigenvalues --- 0.03020 0.03192 0.05173 0.06086 0.06272 Eigenvalues --- 0.08300 0.10182 0.12088 0.13222 0.14856 Eigenvalues --- 0.15298 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16135 0.19406 0.20953 0.34195 0.34295 Eigenvalues --- 0.34296 0.34801 0.35140 0.35289 0.35775 Eigenvalues --- 0.35867 0.35867 0.35973 0.35973 0.56406 Eigenvalues --- 0.56967 0.59400 RFO step: Lambda=-9.32787259D-06 EMin= 8.28871321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389192 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R2 2.04645 0.00020 0.00000 0.00054 0.00054 2.04699 R3 2.50836 0.00003 0.00000 0.00004 0.00004 2.50840 R4 5.20025 0.00027 0.00000 0.01238 0.01238 5.21263 R5 5.28276 -0.00004 0.00000 0.00346 0.00346 5.28622 R6 2.04645 0.00020 0.00000 0.00055 0.00055 2.04700 R7 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R8 5.19944 0.00026 0.00000 0.01227 0.01227 5.21171 R9 5.30759 -0.00004 0.00000 0.00394 0.00394 5.31153 R10 2.04364 0.00003 0.00000 0.00007 0.00007 2.04371 R11 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R12 2.52352 0.00004 0.00000 0.00008 0.00008 2.52360 R13 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R14 2.77475 -0.00003 0.00000 -0.00007 -0.00007 2.77468 R15 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R16 2.52352 0.00005 0.00000 0.00008 0.00008 2.52360 R17 2.04368 0.00003 0.00000 0.00006 0.00006 2.04375 R18 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 A1 1.97520 0.00005 0.00000 0.00030 0.00030 1.97550 A2 2.15732 0.00003 0.00000 0.00019 0.00019 2.15751 A3 2.15066 -0.00008 0.00000 -0.00049 -0.00049 2.15018 A4 2.07974 0.00014 0.00000 0.00079 0.00079 2.08053 A5 1.69889 0.00013 0.00000 0.00124 0.00124 1.70014 A6 2.15065 -0.00008 0.00000 -0.00046 -0.00046 2.15019 A7 2.15732 0.00003 0.00000 0.00018 0.00017 2.15750 A8 1.97521 0.00005 0.00000 0.00029 0.00029 1.97550 A9 2.08249 0.00014 0.00000 0.00088 0.00088 2.08337 A10 1.70293 0.00014 0.00000 0.00136 0.00136 1.70429 A11 1.66520 -0.00001 0.00000 0.00000 0.00000 1.66520 A12 1.61574 0.00017 0.00000 0.00258 0.00258 1.61832 A13 1.97532 0.00000 0.00000 0.00007 0.00007 1.97539 A14 2.15947 0.00004 0.00000 -0.00007 -0.00007 2.15940 A15 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14839 A16 2.10156 0.00001 0.00000 0.00019 0.00019 2.10175 A17 2.18639 -0.00002 0.00000 -0.00034 -0.00035 2.18605 A18 1.99523 0.00001 0.00000 0.00016 0.00016 1.99538 A19 1.99522 0.00001 0.00000 0.00015 0.00015 1.99537 A20 2.18641 -0.00002 0.00000 -0.00034 -0.00034 2.18607 A21 2.10156 0.00001 0.00000 0.00018 0.00018 2.10175 A22 1.62040 0.00018 0.00000 0.00265 0.00265 1.62305 A23 1.67257 -0.00001 0.00000 0.00006 0.00006 1.67264 A24 2.15945 0.00004 0.00000 -0.00006 -0.00006 2.15939 A25 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14838 A26 1.97535 0.00000 0.00000 0.00007 0.00007 1.97541 D1 -1.81486 -0.00005 0.00000 -0.00259 -0.00259 -1.81745 D2 -1.71582 -0.00006 0.00000 -0.00293 -0.00293 -1.71875 D3 1.32494 -0.00007 0.00000 -0.00087 -0.00087 1.32407 D4 1.42398 -0.00007 0.00000 -0.00121 -0.00121 1.42277 D5 3.13945 -0.00002 0.00000 0.00221 0.00221 -3.14152 D6 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D7 -0.00017 0.00000 0.00000 0.00032 0.00032 0.00015 D8 -3.13962 0.00002 0.00000 -0.00198 -0.00198 3.14159 D9 -1.89958 -0.00005 0.00000 -0.00031 -0.00031 -1.89989 D10 2.22494 -0.00003 0.00000 -0.00072 -0.00072 2.22422 D11 -1.32568 0.00006 0.00000 0.00050 0.00050 -1.32518 D12 -1.42532 0.00007 0.00000 0.00071 0.00071 -1.42461 D13 1.81397 0.00005 0.00000 0.00258 0.00258 1.81655 D14 1.71433 0.00006 0.00000 0.00279 0.00279 1.71712 D15 -2.22857 0.00003 0.00000 0.00036 0.00036 -2.22821 D16 1.89754 0.00004 0.00000 0.00000 0.00000 1.89754 D17 1.71184 0.00008 0.00000 0.00174 0.00174 1.71359 D18 -1.43241 0.00011 0.00000 0.00137 0.00137 -1.43104 D19 3.14000 0.00001 0.00000 -0.00104 -0.00103 3.13897 D20 -0.00425 0.00005 0.00000 -0.00141 -0.00141 -0.00566 D21 -0.00138 -0.00002 0.00000 0.00003 0.00003 -0.00135 D22 3.13755 0.00001 0.00000 -0.00034 -0.00034 3.13721 D23 -3.12727 -0.00003 0.00000 0.00060 0.00060 -3.12667 D24 0.01243 0.00001 0.00000 0.00039 0.00039 0.01282 D25 0.01180 0.00000 0.00000 0.00025 0.00025 0.01205 D26 -3.13169 0.00004 0.00000 0.00004 0.00004 -3.13165 D27 1.41997 -0.00012 0.00000 -0.00168 -0.00168 1.41828 D28 0.00421 -0.00005 0.00000 0.00138 0.00138 0.00560 D29 -3.13803 -0.00001 0.00000 0.00017 0.00017 -3.13787 D30 -1.72363 -0.00008 0.00000 -0.00190 -0.00190 -1.72554 D31 -3.13938 -0.00001 0.00000 0.00116 0.00116 -3.13822 D32 0.00155 0.00003 0.00000 -0.00005 -0.00005 0.00150 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011095 0.001800 NO RMS Displacement 0.003894 0.001200 NO Predicted change in Energy=-4.663945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288174 -0.667218 -0.424773 2 1 0 -3.095059 -1.267512 -0.028155 3 1 0 -1.474292 -1.258492 -0.826462 4 6 0 -2.289781 0.660165 -0.422084 5 1 0 -1.477392 1.255041 -0.821489 6 1 0 -3.098153 1.256882 -0.023105 7 6 0 0.854966 1.506433 0.628695 8 1 0 0.220937 1.117831 1.413935 9 1 0 0.878954 2.585871 0.596628 10 6 0 1.540642 0.736329 -0.219934 11 1 0 2.165071 1.187819 -0.997261 12 6 0 1.546832 -0.731951 -0.216093 13 1 0 2.184378 -1.182148 -0.983460 14 6 0 0.856820 -1.503448 0.627741 15 1 0 0.209546 -1.116166 1.402791 16 1 0 0.889848 -2.582797 0.601291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081075 0.000000 3 H 1.083218 1.806727 0.000000 4 C 1.327388 2.125934 2.123626 0.000000 5 H 2.123637 3.099919 2.513539 1.083225 0.000000 6 H 2.125928 2.524401 3.099906 1.081075 1.806734 7 C 3.964074 4.871234 3.897144 3.421949 2.757920 8 H 3.586487 4.331896 3.679686 3.143904 2.810742 9 H 4.653660 5.570610 4.726740 3.845386 3.055246 10 C 4.083103 5.053898 3.665653 3.836509 3.120810 11 H 4.858014 5.885303 4.388459 4.522715 3.647321 12 C 3.841225 4.676463 3.126818 4.086566 3.668866 13 H 4.536629 5.365851 3.662833 4.871073 4.401668 14 C 3.420241 4.012881 2.758404 3.960360 3.893337 15 H 3.127323 3.604294 2.797345 3.568215 3.662759 16 H 3.849944 4.243308 3.062910 4.655549 4.728332 6 7 8 9 10 6 H 0.000000 7 C 4.014258 0.000000 8 H 3.619500 1.081483 0.000000 9 H 4.238828 1.080180 1.804471 0.000000 10 C 4.672059 1.335434 2.134641 2.127301 0.000000 11 H 5.353062 2.112255 3.098132 2.479743 1.094528 12 C 5.056540 2.490524 2.799408 3.480592 1.468298 13 H 5.897142 3.405121 3.859081 4.289379 2.162850 14 C 4.866707 3.009881 2.809547 4.089497 2.490535 15 H 4.313399 2.809594 2.234054 3.847477 2.799426 16 H 5.571100 4.089471 3.847400 5.168682 3.480595 11 12 13 14 15 11 H 0.000000 12 C 2.162859 0.000000 13 H 2.370086 1.094529 0.000000 14 C 3.405153 1.335432 2.112253 0.000000 15 H 3.859102 2.134652 3.098146 1.081505 0.000000 16 H 4.289419 2.127293 2.479731 1.080179 1.804500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.295898 -0.663685 -0.165885 2 1 0 -3.052795 -1.262703 0.320947 3 1 0 -1.534467 -1.256243 -0.658287 4 6 0 -2.295143 0.663700 -0.163333 5 1 0 -1.533108 1.257291 -0.653566 6 1 0 -3.051404 1.261693 0.325743 7 6 0 0.950803 1.505130 0.518990 8 1 0 0.410593 1.117554 1.371964 9 1 0 0.972609 2.584527 0.484133 10 6 0 1.533253 0.733918 -0.402622 11 1 0 2.064933 1.184398 -1.246645 12 6 0 1.537584 -0.734370 -0.399181 13 1 0 2.082050 -1.185596 -1.234612 14 6 0 0.947904 -1.504750 0.518517 15 1 0 0.394560 -1.116423 1.362713 16 1 0 0.976013 -2.584151 0.488695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1285239 1.9555888 1.4770796 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9062495029 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000027 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713676865948E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 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 -0.000166641 -0.000021960 -0.000164310 2 1 0.000018236 0.000011332 0.000007861 3 1 -0.000092970 0.000046976 0.000151625 4 6 -0.000177818 0.000023359 -0.000185331 5 1 -0.000086701 -0.000051575 0.000166814 6 1 0.000020121 -0.000010560 0.000012079 7 6 0.000052964 -0.000004299 -0.000102180 8 1 0.000049273 0.000013408 0.000012326 9 1 0.000013963 -0.000004655 0.000007755 10 6 0.000117411 0.000049930 0.000062317 11 1 0.000007670 -0.000001093 0.000022473 12 6 0.000125329 -0.000050620 0.000071500 13 1 0.000017068 0.000001155 0.000030305 14 6 0.000037192 0.000005640 -0.000116742 15 1 0.000045409 -0.000011682 0.000010986 16 1 0.000019495 0.000004644 0.000012523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185331 RMS 0.000075599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233784 RMS 0.000068719 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.47D-06 DEPred=-4.66D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0919D-02 Trust test= 1.82D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00263 0.00828 0.01353 0.01478 0.01493 Eigenvalues --- 0.01764 0.02128 0.02179 0.02236 0.02558 Eigenvalues --- 0.03020 0.03473 0.05051 0.05528 0.06080 Eigenvalues --- 0.07677 0.10186 0.12086 0.13027 0.14859 Eigenvalues --- 0.15140 0.15999 0.16000 0.16000 0.16020 Eigenvalues --- 0.16136 0.19030 0.20961 0.34205 0.34296 Eigenvalues --- 0.34298 0.35144 0.35295 0.35414 0.35829 Eigenvalues --- 0.35867 0.35971 0.35973 0.37362 0.56413 Eigenvalues --- 0.57188 0.59608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.75154934D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.44757 -4.44757 Iteration 1 RMS(Cart)= 0.02866238 RMS(Int)= 0.00013207 Iteration 2 RMS(Cart)= 0.00018157 RMS(Int)= 0.00003074 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 -0.00002 0.00015 -0.00031 -0.00016 2.04277 R2 2.04699 0.00005 0.00239 -0.00021 0.00219 2.04918 R3 2.50840 0.00000 0.00018 -0.00014 0.00005 2.50845 R4 5.21263 0.00023 0.05506 0.03733 0.09240 5.30503 R5 5.28622 -0.00004 0.01538 0.01451 0.02987 5.31608 R6 2.04700 0.00005 0.00243 -0.00021 0.00222 2.04922 R7 2.04293 -0.00002 0.00014 -0.00030 -0.00016 2.04278 R8 5.21171 0.00023 0.05459 0.03735 0.09195 5.30367 R9 5.31153 -0.00003 0.01753 0.01624 0.03375 5.34529 R10 2.04371 0.00001 0.00029 -0.00005 0.00026 2.04396 R11 2.04125 0.00000 0.00000 -0.00007 -0.00007 2.04118 R12 2.52360 -0.00001 0.00035 -0.00017 0.00017 2.52378 R13 2.06836 -0.00001 0.00007 -0.00022 -0.00015 2.06821 R14 2.77468 0.00001 -0.00032 0.00046 0.00013 2.77481 R15 2.06836 -0.00001 0.00007 -0.00021 -0.00014 2.06822 R16 2.52360 -0.00001 0.00036 -0.00019 0.00018 2.52378 R17 2.04375 0.00001 0.00028 -0.00005 0.00025 2.04400 R18 2.04124 0.00000 0.00000 -0.00007 -0.00007 2.04118 A1 1.97550 0.00003 0.00134 -0.00007 0.00126 1.97676 A2 2.15751 0.00002 0.00083 -0.00004 0.00078 2.15829 A3 2.15018 -0.00005 -0.00216 0.00012 -0.00204 2.14814 A4 2.08053 0.00014 0.00351 0.00285 0.00632 2.08684 A5 1.70014 0.00014 0.00553 0.00473 0.01033 1.71046 A6 2.15019 -0.00005 -0.00205 0.00013 -0.00192 2.14826 A7 2.15750 0.00002 0.00078 -0.00003 0.00074 2.15824 A8 1.97550 0.00003 0.00128 -0.00010 0.00118 1.97668 A9 2.08337 0.00015 0.00392 0.00331 0.00719 2.09056 A10 1.70429 0.00015 0.00604 0.00522 0.01131 1.71560 A11 1.66520 0.00000 -0.00002 0.00053 0.00049 1.66568 A12 1.61832 0.00017 0.01149 0.00964 0.02110 1.63942 A13 1.97539 -0.00001 0.00033 0.00007 0.00040 1.97580 A14 2.15940 0.00003 -0.00030 -0.00013 -0.00041 2.15899 A15 2.14839 -0.00002 -0.00003 0.00007 0.00000 2.14839 A16 2.10175 0.00000 0.00084 -0.00018 0.00067 2.10242 A17 2.18605 -0.00001 -0.00153 0.00002 -0.00156 2.18449 A18 1.99538 0.00001 0.00069 0.00017 0.00088 1.99626 A19 1.99537 0.00001 0.00068 0.00017 0.00087 1.99624 A20 2.18607 -0.00001 -0.00150 0.00001 -0.00152 2.18455 A21 2.10175 0.00000 0.00081 -0.00018 0.00065 2.10239 A22 1.62305 0.00017 0.01180 0.01011 0.02188 1.64493 A23 1.67264 0.00001 0.00028 0.00100 0.00126 1.67390 A24 2.15939 0.00003 -0.00027 -0.00015 -0.00038 2.15901 A25 2.14838 -0.00002 -0.00004 0.00010 0.00001 2.14839 A26 1.97541 -0.00001 0.00030 0.00005 0.00036 1.97577 D1 -1.81745 -0.00002 -0.01152 0.00405 -0.00743 -1.82489 D2 -1.71875 -0.00002 -0.01302 0.00420 -0.00887 -1.72762 D3 1.32407 -0.00007 -0.00388 -0.00345 -0.00727 1.31680 D4 1.42277 -0.00007 -0.00538 -0.00329 -0.00871 1.41406 D5 -3.14152 -0.00006 0.00984 -0.00853 0.00131 -3.14021 D6 -0.00008 0.00000 -0.00035 0.00046 0.00011 0.00002 D7 0.00015 0.00000 0.00140 -0.00026 0.00113 0.00128 D8 3.14159 0.00006 -0.00879 0.00874 -0.00007 3.14151 D9 -1.89989 -0.00001 -0.00137 0.00273 0.00146 -1.89843 D10 2.22422 -0.00001 -0.00322 0.00090 -0.00237 2.22184 D11 -1.32518 0.00007 0.00222 0.00351 0.00567 -1.31952 D12 -1.42461 0.00007 0.00317 0.00323 0.00643 -1.41818 D13 1.81655 0.00002 0.01146 -0.00464 0.00676 1.82331 D14 1.71712 0.00001 0.01241 -0.00492 0.00752 1.72464 D15 -2.22821 0.00001 0.00161 -0.00137 0.00027 -2.22793 D16 1.89754 0.00001 -0.00002 -0.00290 -0.00302 1.89452 D17 1.71359 0.00008 0.00775 0.00605 0.01379 1.72738 D18 -1.43104 0.00012 0.00610 0.00598 0.01207 -1.41896 D19 3.13897 0.00004 -0.00460 0.00139 -0.00320 3.13576 D20 -0.00566 0.00008 -0.00625 0.00132 -0.00492 -0.01058 D21 -0.00135 -0.00003 0.00014 -0.00102 -0.00089 -0.00224 D22 3.13721 0.00001 -0.00151 -0.00109 -0.00261 3.13461 D23 -3.12667 -0.00003 0.00267 0.00128 0.00394 -3.12273 D24 0.01282 0.00001 0.00174 0.00095 0.00269 0.01550 D25 0.01205 0.00001 0.00111 0.00121 0.00231 0.01437 D26 -3.13165 0.00005 0.00018 0.00088 0.00106 -3.13059 D27 1.41828 -0.00012 -0.00748 -0.00675 -0.01423 1.40405 D28 0.00560 -0.00008 0.00616 -0.00142 0.00472 0.01032 D29 -3.13787 -0.00001 0.00074 0.00122 0.00197 -3.13590 D30 -1.72554 -0.00008 -0.00846 -0.00710 -0.01556 -1.74109 D31 -3.13822 -0.00004 0.00518 -0.00177 0.00340 -3.13482 D32 0.00150 0.00004 -0.00024 0.00088 0.00064 0.00214 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.083153 0.001800 NO RMS Displacement 0.028794 0.001200 NO Predicted change in Energy=-3.026190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328468 -0.667538 -0.425237 2 1 0 -3.134360 -1.268811 -0.028317 3 1 0 -1.513469 -1.257255 -0.830066 4 6 0 -2.329796 0.659868 -0.420901 5 1 0 -1.516547 1.253976 -0.822881 6 1 0 -3.136906 1.256878 -0.020033 7 6 0 0.874461 1.505134 0.625184 8 1 0 0.227875 1.114761 1.399416 9 1 0 0.899167 2.584588 0.595514 10 6 0 1.571743 0.736398 -0.215333 11 1 0 2.206560 1.188485 -0.983739 12 6 0 1.578466 -0.731946 -0.210448 13 1 0 2.228381 -1.183197 -0.966632 14 6 0 0.875269 -1.501586 0.624296 15 1 0 0.213354 -1.112164 1.385977 16 1 0 0.909413 -2.580949 0.601463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080988 0.000000 3 H 1.084378 1.808375 0.000000 4 C 1.327413 2.126322 2.123479 0.000000 5 H 2.123571 3.100500 2.511243 1.084402 0.000000 6 H 2.126297 2.525704 3.100413 1.080991 1.808351 7 C 4.010317 4.918584 3.930744 3.475059 2.806580 8 H 3.611210 4.361703 3.691792 3.172092 2.828603 9 H 4.694239 5.613126 4.755296 3.894079 3.101298 10 C 4.150511 5.118910 3.724390 3.907701 3.189756 11 H 4.931858 5.956220 4.454646 4.601603 3.727156 12 C 3.913363 4.746801 3.196864 4.154028 3.728011 13 H 4.617779 5.444883 3.745074 4.946887 4.470455 14 C 3.472908 4.069055 2.807301 4.004593 3.925332 15 H 3.152625 3.637574 2.813150 3.587829 3.670181 16 H 3.898606 4.297724 3.109952 4.694742 4.756122 6 7 8 9 10 6 H 0.000000 7 C 4.070503 0.000000 8 H 3.654693 1.081619 0.000000 9 H 4.293203 1.080144 1.804794 0.000000 10 C 4.741352 1.335524 2.134608 2.127354 0.000000 11 H 5.430104 2.112673 3.098396 2.480407 1.094451 12 C 5.121172 2.489665 2.797514 3.480002 1.468368 13 H 5.969616 3.405011 3.857566 4.289908 2.163439 14 C 4.911398 3.006720 2.804497 4.086345 2.489704 15 H 4.337449 2.804660 2.227013 3.842024 2.797606 16 H 5.611405 4.086301 3.841809 5.165550 3.480033 11 12 13 14 15 11 H 0.000000 12 C 2.163455 0.000000 13 H 2.371844 1.094455 0.000000 14 C 3.405083 1.335525 2.112660 0.000000 15 H 3.857643 2.134636 3.098410 1.081638 0.000000 16 H 4.289999 2.127356 2.480384 1.080144 1.804796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.338164 -0.663245 -0.165637 2 1 0 -3.095018 -1.262956 0.320217 3 1 0 -1.575355 -1.254539 -0.659973 4 6 0 -2.336544 0.664162 -0.161632 5 1 0 -1.572966 1.256694 -0.653343 6 1 0 -3.091950 1.262734 0.327873 7 6 0 0.967135 1.503565 0.514490 8 1 0 0.411688 1.114504 1.357111 9 1 0 0.990313 2.582967 0.481844 10 6 0 1.563306 0.733416 -0.399335 11 1 0 2.107833 1.184213 -1.234855 12 6 0 1.567829 -0.734938 -0.394742 13 1 0 2.127076 -1.187503 -1.219519 14 6 0 0.962290 -1.503151 0.514543 15 1 0 0.391629 -1.112392 1.346163 16 1 0 0.991637 -2.582579 0.488359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1448270 1.8935922 1.4406338 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4599090368 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000231 0.000150 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713296591206E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0034 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 0.000418718 -0.000164971 -0.000359980 2 1 0.000065412 -0.000000452 0.000000835 3 1 -0.000550655 0.000225894 0.000433511 4 6 0.000358306 0.000182815 -0.000454842 5 1 -0.000522171 -0.000247996 0.000498393 6 1 0.000062552 0.000002337 -0.000001027 7 6 -0.000132992 -0.000016096 -0.000362322 8 1 0.000164114 0.000081942 0.000043711 9 1 -0.000006977 -0.000003485 0.000013218 10 6 0.000050639 0.000062107 0.000200479 11 1 0.000016913 -0.000016260 0.000053057 12 6 0.000034761 -0.000069102 0.000193646 13 1 0.000030224 0.000017617 0.000064909 14 6 -0.000161800 0.000015990 -0.000397261 15 1 0.000159462 -0.000074510 0.000046158 16 1 0.000013495 0.000004170 0.000027514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550655 RMS 0.000220605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601099 RMS 0.000119452 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.80D-05 DEPred=-3.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4147D-01 Trust test= 1.26D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00173 0.00818 0.01342 0.01478 0.01487 Eigenvalues --- 0.01766 0.02127 0.02179 0.02236 0.02560 Eigenvalues --- 0.03016 0.03487 0.05097 0.05421 0.06003 Eigenvalues --- 0.07804 0.10222 0.12085 0.13168 0.14889 Eigenvalues --- 0.15133 0.16000 0.16000 0.16006 0.16026 Eigenvalues --- 0.16144 0.18973 0.21025 0.34270 0.34296 Eigenvalues --- 0.34303 0.35224 0.35330 0.35450 0.35867 Eigenvalues --- 0.35882 0.35973 0.35973 0.39992 0.56463 Eigenvalues --- 0.57390 0.59692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.73090670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51037 -1.03706 0.52669 Iteration 1 RMS(Cart)= 0.01752635 RMS(Int)= 0.00005466 Iteration 2 RMS(Cart)= 0.00006756 RMS(Int)= 0.00002329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04277 -0.00005 -0.00010 -0.00009 -0.00019 2.04258 R2 2.04918 -0.00059 0.00083 -0.00168 -0.00084 2.04834 R3 2.50845 -0.00002 0.00000 -0.00003 -0.00002 2.50843 R4 5.30503 0.00006 0.04064 0.01308 0.05372 5.35875 R5 5.31608 -0.00002 0.01342 0.00518 0.01860 5.33468 R6 2.04922 -0.00060 0.00085 -0.00170 -0.00085 2.04837 R7 2.04278 -0.00005 -0.00010 -0.00008 -0.00018 2.04260 R8 5.30367 0.00005 0.04047 0.01306 0.05352 5.35719 R9 5.34529 -0.00002 0.01515 0.00654 0.02170 5.36698 R10 2.04396 -0.00007 0.00010 -0.00019 -0.00009 2.04387 R11 2.04118 0.00000 -0.00004 0.00000 -0.00004 2.04114 R12 2.52378 -0.00011 0.00005 -0.00009 -0.00005 2.52372 R13 2.06821 -0.00003 -0.00008 -0.00008 -0.00017 2.06805 R14 2.77481 0.00006 0.00011 0.00019 0.00029 2.77510 R15 2.06822 -0.00003 -0.00008 -0.00008 -0.00016 2.06806 R16 2.52378 -0.00012 0.00005 -0.00011 -0.00006 2.52371 R17 2.04400 -0.00007 0.00009 -0.00019 -0.00009 2.04391 R18 2.04118 0.00000 -0.00003 -0.00001 -0.00004 2.04114 A1 1.97676 -0.00006 0.00049 -0.00073 -0.00024 1.97652 A2 2.15829 0.00000 0.00030 -0.00029 0.00002 2.15831 A3 2.14814 0.00006 -0.00079 0.00102 0.00022 2.14836 A4 2.08684 0.00009 0.00281 0.00132 0.00409 2.09094 A5 1.71046 0.00011 0.00462 0.00228 0.00693 1.71739 A6 2.14826 0.00005 -0.00074 0.00097 0.00021 2.14848 A7 2.15824 0.00001 0.00029 -0.00026 0.00003 2.15827 A8 1.97668 -0.00006 0.00045 -0.00071 -0.00025 1.97643 A9 2.09056 0.00011 0.00320 0.00166 0.00483 2.09538 A10 1.71560 0.00013 0.00506 0.00263 0.00770 1.72331 A11 1.66568 0.00004 0.00025 0.00000 0.00025 1.66593 A12 1.63942 0.00009 0.00941 0.00489 0.01425 1.65367 A13 1.97580 -0.00006 0.00017 -0.00027 -0.00011 1.97569 A14 2.15899 0.00002 -0.00017 0.00035 0.00020 2.15919 A15 2.14839 0.00004 0.00001 -0.00007 -0.00009 2.14830 A16 2.10242 -0.00003 0.00024 -0.00056 -0.00029 2.10213 A17 2.18449 0.00006 -0.00061 0.00128 0.00063 2.18512 A18 1.99626 -0.00003 0.00037 -0.00072 -0.00033 1.99593 A19 1.99624 -0.00003 0.00036 -0.00071 -0.00033 1.99590 A20 2.18455 0.00005 -0.00060 0.00125 0.00063 2.18518 A21 2.10239 -0.00002 0.00023 -0.00054 -0.00029 2.10210 A22 1.64493 0.00010 0.00977 0.00528 0.01500 1.65993 A23 1.67390 0.00005 0.00061 0.00037 0.00097 1.67487 A24 2.15901 0.00001 -0.00016 0.00032 0.00019 2.15920 A25 2.14839 0.00004 0.00001 -0.00004 -0.00007 2.14832 A26 1.97577 -0.00006 0.00015 -0.00026 -0.00011 1.97566 D1 -1.82489 -0.00002 -0.00243 -0.00431 -0.00671 -1.83160 D2 -1.72762 0.00003 -0.00299 -0.00322 -0.00624 -1.73386 D3 1.31680 -0.00003 -0.00325 -0.00153 -0.00475 1.31205 D4 1.41406 0.00002 -0.00381 -0.00043 -0.00428 1.40979 D5 -3.14021 -0.00004 -0.00050 0.00240 0.00190 -3.13831 D6 0.00002 0.00000 0.00010 0.00010 0.00019 0.00022 D7 0.00128 -0.00002 0.00041 -0.00067 -0.00026 0.00102 D8 3.14151 0.00002 0.00100 -0.00297 -0.00197 3.13954 D9 -1.89843 0.00014 0.00091 0.00382 0.00481 -1.89362 D10 2.22184 0.00007 -0.00083 0.00289 0.00201 2.22385 D11 -1.31952 0.00004 0.00263 0.00203 0.00463 -1.31488 D12 -1.41818 -0.00001 0.00291 0.00101 0.00395 -1.41423 D13 1.82331 0.00001 0.00209 0.00412 0.00618 1.82949 D14 1.72464 -0.00004 0.00237 0.00310 0.00549 1.73014 D15 -2.22793 -0.00007 -0.00005 -0.00278 -0.00281 -2.23074 D16 1.89452 -0.00014 -0.00154 -0.00350 -0.00512 1.88940 D17 1.72738 0.00008 0.00612 0.00277 0.00890 1.73628 D18 -1.41896 0.00015 0.00544 0.00384 0.00930 -1.40966 D19 3.13576 0.00011 -0.00109 0.00269 0.00159 3.13736 D20 -0.01058 0.00018 -0.00177 0.00376 0.00199 -0.00859 D21 -0.00224 -0.00003 -0.00047 -0.00050 -0.00097 -0.00321 D22 3.13461 0.00004 -0.00115 0.00057 -0.00057 3.13403 D23 -3.12273 -0.00005 0.00169 -0.00031 0.00137 -3.12136 D24 0.01550 0.00001 0.00116 0.00051 0.00167 0.01717 D25 0.01437 0.00001 0.00105 0.00070 0.00175 0.01612 D26 -3.13059 0.00007 0.00052 0.00152 0.00205 -3.12854 D27 1.40405 -0.00015 -0.00638 -0.00434 -0.01074 1.39331 D28 0.01032 -0.00018 0.00168 -0.00369 -0.00201 0.00831 D29 -3.13590 -0.00002 0.00092 -0.00034 0.00057 -3.13532 D30 -1.74109 -0.00009 -0.00694 -0.00347 -0.01042 -1.75152 D31 -3.13482 -0.00011 0.00112 -0.00282 -0.00170 -3.13652 D32 0.00214 0.00004 0.00036 0.00053 0.00089 0.00304 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.051925 0.001800 NO RMS Displacement 0.017574 0.001200 NO Predicted change in Energy=-9.169085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352036 -0.667650 -0.424691 2 1 0 -3.158129 -1.268933 -0.028473 3 1 0 -1.538176 -1.257268 -0.830763 4 6 0 -2.353250 0.659744 -0.419942 5 1 0 -1.540933 1.253858 -0.822583 6 1 0 -3.160375 1.256676 -0.019249 7 6 0 0.885321 1.505970 0.621855 8 1 0 0.232663 1.116498 1.391365 9 1 0 0.910910 2.585373 0.591844 10 6 0 1.590482 0.736505 -0.211345 11 1 0 2.232243 1.188167 -0.974086 12 6 0 1.597556 -0.731987 -0.205956 13 1 0 2.255858 -1.182907 -0.954923 14 6 0 0.885589 -1.502246 0.620689 15 1 0 0.216249 -1.113604 1.376191 16 1 0 0.921170 -2.581552 0.598330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.083934 1.807777 0.000000 4 C 1.327403 2.126234 2.123218 0.000000 5 H 2.123299 3.100066 2.511141 1.083951 0.000000 6 H 2.126223 2.525627 3.100000 1.080895 1.807746 7 C 4.037370 4.946969 3.952078 3.505678 2.834902 8 H 3.627934 4.382202 3.702497 3.190047 2.840084 9 H 4.718296 5.638931 4.773649 3.922562 3.128110 10 C 4.190538 5.157958 3.761291 3.949990 3.232185 11 H 4.976093 5.998970 4.496304 4.648984 3.776788 12 C 3.956167 4.789191 3.240234 4.194231 3.764827 13 H 4.666832 5.493357 3.796793 4.992538 4.513420 14 C 3.503082 4.102134 2.835730 4.030780 3.945523 15 H 3.168301 3.658365 2.822993 3.601829 3.677930 16 H 3.927272 4.330881 3.137581 4.718548 4.774025 6 7 8 9 10 6 H 0.000000 7 C 4.103756 0.000000 8 H 3.677253 1.081571 0.000000 9 H 4.325995 1.080123 1.804674 0.000000 10 C 4.783107 1.335496 2.134653 2.127261 0.000000 11 H 5.476927 2.112398 3.098195 2.479968 1.094363 12 C 5.160188 2.490181 2.798440 3.480352 1.468520 13 H 6.013537 3.405093 3.858192 4.289675 2.163280 14 C 4.938724 3.008216 2.806791 4.087800 2.490213 15 H 4.355119 2.806928 2.230214 3.844501 2.798515 16 H 5.636702 4.087747 3.844284 5.166940 3.480382 11 12 13 14 15 11 H 0.000000 12 C 2.163295 0.000000 13 H 2.371270 1.094368 0.000000 14 C 3.405159 1.335492 2.112384 0.000000 15 H 3.858262 2.134673 3.098209 1.081592 0.000000 16 H 4.289778 2.127267 2.479959 1.080124 1.804675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.362744 -0.663084 -0.165067 2 1 0 -3.120451 -1.262700 0.319346 3 1 0 -1.600742 -1.254383 -0.659668 4 6 0 -2.360835 0.664311 -0.160742 5 1 0 -1.597678 1.256745 -0.652233 6 1 0 -3.116734 1.262910 0.327755 7 6 0 0.975828 1.504315 0.510713 8 1 0 0.412889 1.116272 1.348757 9 1 0 0.999988 2.583660 0.477589 10 6 0 1.581537 0.733308 -0.396048 11 1 0 2.134529 1.183563 -1.226169 12 6 0 1.586314 -0.735195 -0.390900 13 1 0 2.155532 -1.187550 -1.208829 14 6 0 0.970111 -1.503896 0.510726 15 1 0 0.390537 -1.113796 1.336412 16 1 0 1.000858 -2.583274 0.484947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1517737 1.8587543 1.4190175 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1936751543 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000191 0.000052 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713158663094E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 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 0.000304350 -0.000094877 -0.000418107 2 1 0.000029628 -0.000029674 0.000085934 3 1 -0.000337101 0.000118350 0.000425601 4 6 0.000259935 0.000113398 -0.000478463 5 1 -0.000310614 -0.000137621 0.000479279 6 1 0.000024393 0.000027994 0.000076086 7 6 -0.000046933 -0.000086740 -0.000239349 8 1 0.000095974 0.000062469 -0.000003738 9 1 -0.000048386 0.000011462 -0.000024452 10 6 -0.000027240 -0.000049246 0.000185318 11 1 0.000046234 0.000003307 0.000000889 12 6 -0.000025250 0.000044648 0.000186113 13 1 0.000055817 -0.000001740 0.000010234 14 6 -0.000079449 0.000085397 -0.000267370 15 1 0.000086560 -0.000055964 -0.000005962 16 1 -0.000027919 -0.000011163 -0.000012013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479279 RMS 0.000177728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439291 RMS 0.000089495 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-05 DEPred=-9.17D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 7.4246D-01 2.6603D-01 Trust test= 1.50D+00 RLast= 8.87D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00119 0.00813 0.01339 0.01481 0.01502 Eigenvalues --- 0.01760 0.02127 0.02179 0.02236 0.02558 Eigenvalues --- 0.03012 0.03606 0.04474 0.05342 0.05950 Eigenvalues --- 0.07968 0.10249 0.12097 0.13161 0.14912 Eigenvalues --- 0.15115 0.16000 0.16000 0.16001 0.16024 Eigenvalues --- 0.16147 0.18918 0.21063 0.34296 0.34303 Eigenvalues --- 0.34345 0.35263 0.35347 0.35524 0.35867 Eigenvalues --- 0.35961 0.35973 0.36028 0.38075 0.56498 Eigenvalues --- 0.57338 0.59651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.64806899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90698 -0.65966 -2.10401 1.85669 Iteration 1 RMS(Cart)= 0.01729864 RMS(Int)= 0.00005823 Iteration 2 RMS(Cart)= 0.00006699 RMS(Int)= 0.00002751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04258 0.00003 -0.00028 0.00038 0.00010 2.04268 R2 2.04834 -0.00043 -0.00122 -0.00044 -0.00165 2.04669 R3 2.50843 0.00001 -0.00008 0.00017 0.00009 2.50852 R4 5.35875 0.00001 0.04859 0.00173 0.05032 5.40907 R5 5.33468 -0.00005 0.01784 -0.00419 0.01366 5.34834 R6 2.04837 -0.00044 -0.00124 -0.00043 -0.00166 2.04671 R7 2.04260 0.00003 -0.00026 0.00037 0.00010 2.04270 R8 5.35719 0.00001 0.04849 0.00149 0.04997 5.40716 R9 5.36698 -0.00005 0.02071 -0.00294 0.01778 5.38476 R10 2.04387 -0.00006 -0.00014 -0.00008 -0.00023 2.04365 R11 2.04114 0.00001 -0.00005 0.00009 0.00004 2.04117 R12 2.52372 -0.00012 -0.00015 -0.00007 -0.00023 2.52349 R13 2.06805 0.00003 -0.00022 0.00031 0.00010 2.06814 R14 2.77510 -0.00006 0.00043 -0.00072 -0.00030 2.77480 R15 2.06806 0.00003 -0.00021 0.00031 0.00010 2.06815 R16 2.52371 -0.00012 -0.00016 -0.00007 -0.00023 2.52348 R17 2.04391 -0.00006 -0.00013 -0.00008 -0.00021 2.04370 R18 2.04114 0.00001 -0.00005 0.00009 0.00004 2.04117 A1 1.97652 -0.00005 -0.00046 -0.00041 -0.00085 1.97566 A2 2.15831 -0.00001 -0.00014 -0.00040 -0.00052 2.15778 A3 2.14836 0.00006 0.00060 0.00081 0.00138 2.14974 A4 2.09094 0.00005 0.00381 0.00067 0.00444 2.09538 A5 1.71739 0.00007 0.00653 0.00074 0.00726 1.72465 A6 2.14848 0.00005 0.00057 0.00079 0.00133 2.14981 A7 2.15827 -0.00001 -0.00011 -0.00041 -0.00050 2.15777 A8 1.97643 -0.00004 -0.00047 -0.00038 -0.00083 1.97560 A9 2.09538 0.00007 0.00452 0.00090 0.00538 2.10077 A10 1.72331 0.00009 0.00726 0.00101 0.00825 1.73155 A11 1.66593 -0.00002 0.00035 -0.00111 -0.00073 1.66520 A12 1.65367 0.00008 0.01335 0.00197 0.01525 1.66892 A13 1.97569 -0.00005 -0.00014 -0.00007 -0.00021 1.97548 A14 2.15919 0.00001 0.00020 0.00016 0.00039 2.15958 A15 2.14830 0.00004 -0.00006 -0.00010 -0.00018 2.14812 A16 2.10213 0.00000 -0.00045 0.00013 -0.00030 2.10182 A17 2.18512 0.00002 0.00083 0.00013 0.00092 2.18604 A18 1.99593 -0.00002 -0.00037 -0.00026 -0.00061 1.99531 A19 1.99590 -0.00002 -0.00037 -0.00026 -0.00062 1.99528 A20 2.18518 0.00002 0.00082 0.00012 0.00091 2.18608 A21 2.10210 0.00000 -0.00044 0.00014 -0.00029 2.10181 A22 1.65993 0.00009 0.01409 0.00223 0.01625 1.67618 A23 1.67487 -0.00001 0.00107 -0.00087 0.00022 1.67509 A24 2.15920 0.00001 0.00019 0.00016 0.00038 2.15958 A25 2.14832 0.00003 -0.00005 -0.00012 -0.00019 2.14812 A26 1.97566 -0.00004 -0.00014 -0.00005 -0.00019 1.97548 D1 -1.83160 0.00001 -0.00311 -0.00125 -0.00435 -1.83594 D2 -1.73386 0.00005 -0.00242 -0.00063 -0.00309 -1.73695 D3 1.31205 -0.00006 -0.00448 -0.00180 -0.00629 1.30576 D4 1.40979 -0.00003 -0.00379 -0.00119 -0.00502 1.40476 D5 -3.13831 -0.00010 -0.00206 -0.00053 -0.00261 -3.14091 D6 0.00022 0.00000 0.00035 -0.00049 -0.00014 0.00008 D7 0.00102 -0.00002 -0.00054 0.00008 -0.00047 0.00055 D8 3.13954 0.00008 0.00187 0.00012 0.00200 3.14155 D9 -1.89362 0.00011 0.00530 0.00178 0.00715 -1.88646 D10 2.22385 0.00006 0.00258 0.00163 0.00418 2.22803 D11 -1.31488 0.00007 0.00467 0.00153 0.00621 -1.30868 D12 -1.41423 0.00003 0.00385 0.00086 0.00475 -1.40948 D13 1.82949 -0.00002 0.00249 0.00149 0.00397 1.83346 D14 1.73014 -0.00005 0.00166 0.00082 0.00251 1.73265 D15 -2.23074 -0.00006 -0.00315 -0.00182 -0.00495 -2.23569 D16 1.88940 -0.00011 -0.00538 -0.00187 -0.00732 1.88208 D17 1.73628 0.00004 0.00825 0.00099 0.00927 1.74555 D18 -1.40966 0.00009 0.00887 0.00092 0.00985 -1.39981 D19 3.13736 0.00007 0.00257 -0.00030 0.00225 3.13961 D20 -0.00859 0.00012 0.00320 -0.00037 0.00283 -0.00575 D21 -0.00321 0.00001 -0.00116 0.00102 -0.00013 -0.00334 D22 3.13403 0.00005 -0.00053 0.00096 0.00045 3.13448 D23 -3.12136 -0.00003 0.00110 0.00043 0.00151 -3.11985 D24 0.01717 0.00001 0.00145 0.00065 0.00210 0.01927 D25 0.01612 0.00001 0.00170 0.00037 0.00206 0.01818 D26 -3.12854 0.00005 0.00205 0.00058 0.00265 -3.12589 D27 1.39331 -0.00009 -0.01014 -0.00150 -0.01170 1.38161 D28 0.00831 -0.00012 -0.00323 0.00049 -0.00274 0.00557 D29 -3.13532 -0.00004 0.00070 -0.00107 -0.00039 -3.13571 D30 -1.75152 -0.00004 -0.00977 -0.00127 -0.01108 -1.76260 D31 -3.13652 -0.00007 -0.00286 0.00072 -0.00212 -3.13864 D32 0.00304 0.00001 0.00107 -0.00084 0.00022 0.00326 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.053748 0.001800 NO RMS Displacement 0.017339 0.001200 NO Predicted change in Energy=-5.532041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374683 -0.667784 -0.424839 2 1 0 -3.180065 -1.268659 -0.026410 3 1 0 -1.562535 -1.258153 -0.830918 4 6 0 -2.375734 0.659656 -0.419685 5 1 0 -1.564778 1.254519 -0.821595 6 1 0 -3.182044 1.256136 -0.016536 7 6 0 0.895244 1.506905 0.617814 8 1 0 0.236204 1.118839 1.382413 9 1 0 0.921243 2.586282 0.586526 10 6 0 1.609011 0.736463 -0.206913 11 1 0 2.258525 1.187488 -0.963518 12 6 0 1.616540 -0.731864 -0.200924 13 1 0 2.284300 -1.182212 -0.941894 14 6 0 0.894880 -1.503014 0.616231 15 1 0 0.217379 -1.115666 1.364932 16 1 0 0.931655 -2.582292 0.593580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080942 0.000000 3 H 1.083061 1.806584 0.000000 4 C 1.327451 2.126032 2.123300 0.000000 5 H 2.123349 3.099661 2.512691 1.083071 0.000000 6 H 2.126032 2.524815 3.099626 1.080950 1.806564 7 C 4.063105 4.972617 3.973040 3.534619 2.861347 8 H 3.643476 4.399526 3.712733 3.206342 2.849491 9 H 4.740774 5.661889 4.791449 3.948975 3.152253 10 C 4.229565 5.195031 3.798234 3.991161 3.274012 11 H 5.019844 6.040620 4.538639 4.695820 3.826524 12 C 3.998013 4.829703 3.283350 4.233490 3.801544 13 H 4.715730 5.541198 3.849184 5.037966 4.557141 14 C 3.531498 4.131959 2.862356 4.055512 3.965003 15 H 3.181613 3.674489 2.830221 3.613982 3.684394 16 H 3.954035 4.360765 3.162834 4.740861 4.791244 6 7 8 9 10 6 H 0.000000 7 C 4.133952 0.000000 8 H 3.695988 1.081452 0.000000 9 H 4.355449 1.080143 1.804467 0.000000 10 C 4.822915 1.335372 2.134658 2.127063 0.000000 11 H 5.522797 2.112149 3.098045 2.479432 1.094415 12 C 5.197360 2.490519 2.799533 3.480461 1.468359 13 H 6.056628 3.404925 3.859007 4.289002 2.162760 14 C 4.963326 3.009919 2.809805 4.089488 2.490543 15 H 4.369208 2.809905 2.234653 3.847825 2.799592 16 H 5.659355 4.089431 3.847634 5.168589 3.480480 11 12 13 14 15 11 H 0.000000 12 C 2.162777 0.000000 13 H 2.369939 1.094419 0.000000 14 C 3.404986 1.335368 2.112145 0.000000 15 H 3.859077 2.134680 3.098069 1.081480 0.000000 16 H 4.289100 2.127061 2.479426 1.080142 1.804485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.386427 -0.662941 -0.165095 2 1 0 -3.143748 -1.262038 0.320686 3 1 0 -1.625672 -1.255101 -0.658673 4 6 0 -2.384179 0.664500 -0.160478 5 1 0 -1.621718 1.257573 -0.650336 6 1 0 -3.139445 1.262757 0.329536 7 6 0 0.983596 1.505164 0.506531 8 1 0 0.412857 1.118657 1.339842 9 1 0 1.008167 2.584477 0.472040 10 6 0 1.599666 0.733038 -0.392077 11 1 0 2.161958 1.182525 -1.216415 12 6 0 1.604807 -0.735300 -0.386275 13 1 0 2.185123 -1.187218 -1.196680 14 6 0 0.976893 -1.504747 0.506408 15 1 0 0.387627 -1.115808 1.325609 16 1 0 1.008711 -2.584106 0.480314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1595349 1.8262241 1.3985083 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9446757221 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000275 0.000054 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713079516520E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0034 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 0.000095810 0.000090567 -0.000129346 2 1 -0.000042858 -0.000027692 0.000030950 3 1 -0.000010148 -0.000019720 0.000205732 4 6 0.000067250 -0.000079619 -0.000168027 5 1 0.000009412 0.000008675 0.000239733 6 1 -0.000044030 0.000025163 0.000027607 7 6 -0.000012078 -0.000039403 -0.000055302 8 1 0.000002518 0.000020633 -0.000037219 9 1 -0.000072940 0.000019243 -0.000044338 10 6 0.000009888 -0.000009299 0.000055698 11 1 0.000034919 0.000030669 -0.000022702 12 6 0.000025829 0.000006348 0.000069366 13 1 0.000045271 -0.000030060 -0.000011984 14 6 -0.000046733 0.000040945 -0.000083394 15 1 -0.000006816 -0.000016411 -0.000043594 16 1 -0.000055294 -0.000020039 -0.000033178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239733 RMS 0.000068762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082015 RMS 0.000036279 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.91D-06 DEPred=-5.53D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 7.4246D-01 2.5159D-01 Trust test= 1.43D+00 RLast= 8.39D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00109 0.00807 0.01336 0.01479 0.01510 Eigenvalues --- 0.01762 0.02126 0.02178 0.02236 0.02556 Eigenvalues --- 0.03008 0.03248 0.03780 0.05292 0.05892 Eigenvalues --- 0.08145 0.10277 0.12115 0.13112 0.14934 Eigenvalues --- 0.15086 0.16000 0.16000 0.16015 0.16025 Eigenvalues --- 0.16149 0.18896 0.21101 0.34069 0.34296 Eigenvalues --- 0.34335 0.34930 0.35298 0.35363 0.35634 Eigenvalues --- 0.35867 0.35968 0.35973 0.36651 0.56530 Eigenvalues --- 0.57317 0.59588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.33227234D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50938 -0.62167 -0.01191 0.70049 -0.57628 Iteration 1 RMS(Cart)= 0.00654433 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04268 0.00006 0.00011 0.00014 0.00025 2.04294 R2 2.04669 -0.00007 -0.00071 0.00006 -0.00064 2.04605 R3 2.50852 -0.00006 0.00007 -0.00018 -0.00012 2.50840 R4 5.40907 -0.00001 0.01525 -0.00056 0.01469 5.42376 R5 5.34834 -0.00008 0.00315 -0.00456 -0.00141 5.34693 R6 2.04671 -0.00007 -0.00071 0.00007 -0.00064 2.04607 R7 2.04270 0.00006 0.00011 0.00013 0.00025 2.04294 R8 5.40716 -0.00002 0.01510 -0.00061 0.01448 5.42165 R9 5.38476 -0.00007 0.00470 -0.00351 0.00118 5.38594 R10 2.04365 -0.00001 -0.00010 -0.00001 -0.00011 2.04354 R11 2.04117 0.00002 0.00003 0.00005 0.00008 2.04126 R12 2.52349 0.00001 -0.00009 0.00008 -0.00001 2.52348 R13 2.06814 0.00005 0.00010 0.00012 0.00022 2.06836 R14 2.77480 0.00004 -0.00024 0.00034 0.00009 2.77489 R15 2.06815 0.00005 0.00009 0.00012 0.00021 2.06837 R16 2.52348 0.00001 -0.00009 0.00008 -0.00001 2.52347 R17 2.04370 -0.00001 -0.00009 -0.00002 -0.00011 2.04359 R18 2.04117 0.00002 0.00003 0.00005 0.00008 2.04125 A1 1.97566 -0.00001 -0.00039 -0.00009 -0.00048 1.97519 A2 2.15778 -0.00002 -0.00026 -0.00026 -0.00051 2.15727 A3 2.14974 0.00002 0.00065 0.00034 0.00099 2.15073 A4 2.09538 0.00003 0.00147 0.00062 0.00208 2.09746 A5 1.72465 0.00003 0.00235 0.00051 0.00287 1.72752 A6 2.14981 0.00002 0.00063 0.00035 0.00097 2.15078 A7 2.15777 -0.00002 -0.00025 -0.00027 -0.00052 2.15726 A8 1.97560 0.00000 -0.00037 -0.00008 -0.00045 1.97515 A9 2.10077 0.00005 0.00182 0.00086 0.00267 2.10343 A10 1.73155 0.00005 0.00271 0.00078 0.00349 1.73505 A11 1.66520 -0.00005 -0.00046 -0.00078 -0.00124 1.66396 A12 1.66892 0.00006 0.00504 0.00165 0.00668 1.67559 A13 1.97548 -0.00002 -0.00010 -0.00002 -0.00012 1.97536 A14 2.15958 0.00001 0.00019 -0.00003 0.00016 2.15974 A15 2.14812 0.00001 -0.00009 0.00005 -0.00003 2.14809 A16 2.10182 0.00000 -0.00010 -0.00014 -0.00024 2.10159 A17 2.18604 -0.00002 0.00039 -0.00004 0.00035 2.18639 A18 1.99531 0.00002 -0.00029 0.00018 -0.00011 1.99521 A19 1.99528 0.00002 -0.00030 0.00019 -0.00010 1.99518 A20 2.18608 -0.00002 0.00039 -0.00005 0.00033 2.18642 A21 2.10181 0.00000 -0.00009 -0.00014 -0.00023 2.10159 A22 1.67618 0.00007 0.00540 0.00194 0.00734 1.68351 A23 1.67509 -0.00004 -0.00012 -0.00051 -0.00062 1.67447 A24 2.15958 0.00001 0.00019 -0.00005 0.00014 2.15972 A25 2.14812 0.00001 -0.00010 0.00007 -0.00003 2.14810 A26 1.97548 -0.00002 -0.00009 -0.00002 -0.00011 1.97537 D1 -1.83594 -0.00002 -0.00203 -0.00111 -0.00313 -1.83908 D2 -1.73695 -0.00001 -0.00146 -0.00085 -0.00232 -1.73927 D3 1.30576 -0.00004 -0.00227 -0.00102 -0.00329 1.30248 D4 1.40476 -0.00003 -0.00169 -0.00077 -0.00248 1.40229 D5 -3.14091 -0.00004 -0.00043 0.00000 -0.00043 -3.14134 D6 0.00008 0.00000 -0.00015 0.00007 -0.00008 0.00000 D7 0.00055 -0.00001 -0.00017 -0.00009 -0.00025 0.00030 D8 3.14155 0.00002 0.00011 -0.00002 0.00009 -3.14155 D9 -1.88646 0.00003 0.00274 0.00095 0.00370 -1.88276 D10 2.22803 0.00001 0.00178 0.00060 0.00238 2.23042 D11 -1.30868 0.00004 0.00223 0.00094 0.00316 -1.30552 D12 -1.40948 0.00003 0.00159 0.00065 0.00224 -1.40724 D13 1.83346 0.00001 0.00197 0.00088 0.00285 1.83630 D14 1.73265 0.00000 0.00134 0.00059 0.00193 1.73458 D15 -2.23569 -0.00002 -0.00203 -0.00077 -0.00280 -2.23849 D16 1.88208 -0.00003 -0.00278 -0.00097 -0.00376 1.87832 D17 1.74555 0.00001 0.00302 0.00072 0.00374 1.74929 D18 -1.39981 0.00005 0.00327 0.00100 0.00427 -1.39554 D19 3.13961 0.00002 0.00077 0.00006 0.00083 3.14044 D20 -0.00575 0.00006 0.00102 0.00034 0.00136 -0.00440 D21 -0.00334 0.00003 0.00017 0.00054 0.00071 -0.00263 D22 3.13448 0.00007 0.00042 0.00082 0.00124 3.13572 D23 -3.11985 -0.00002 0.00047 0.00030 0.00077 -3.11908 D24 0.01927 0.00001 0.00077 0.00055 0.00132 0.02059 D25 0.01818 0.00001 0.00071 0.00056 0.00127 0.01945 D26 -3.12589 0.00004 0.00101 0.00081 0.00182 -3.12407 D27 1.38161 -0.00005 -0.00395 -0.00146 -0.00542 1.37619 D28 0.00557 -0.00006 -0.00096 -0.00033 -0.00130 0.00427 D29 -3.13571 -0.00005 -0.00041 -0.00073 -0.00115 -3.13686 D30 -1.76260 -0.00002 -0.00364 -0.00119 -0.00484 -1.76744 D31 -3.13864 -0.00002 -0.00064 -0.00007 -0.00071 -3.13935 D32 0.00326 -0.00002 -0.00010 -0.00047 -0.00056 0.00270 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022189 0.001800 NO RMS Displacement 0.006548 0.001200 NO Predicted change in Energy=-1.335169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382309 -0.667821 -0.424115 2 1 0 -3.188154 -1.268308 -0.025677 3 1 0 -1.570897 -1.258904 -0.829720 4 6 0 -2.383233 0.659558 -0.418708 5 1 0 -1.572785 1.255109 -0.819710 6 1 0 -3.189922 1.255644 -0.015388 7 6 0 0.898471 1.507356 0.615732 8 1 0 0.236695 1.119849 1.378165 9 1 0 0.923809 2.586757 0.583276 10 6 0 1.616164 0.736509 -0.205195 11 1 0 2.268915 1.187439 -0.959233 12 6 0 1.623981 -0.731863 -0.198840 13 1 0 2.296042 -1.182170 -0.936104 14 6 0 0.897694 -1.503357 0.613871 15 1 0 0.216332 -1.116483 1.359220 16 1 0 0.934340 -2.582672 0.590691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081076 0.000000 3 H 1.082721 1.806127 0.000000 4 C 1.327390 2.125803 2.123515 0.000000 5 H 2.123555 3.099604 2.514034 1.082733 0.000000 6 H 2.125798 2.523974 3.099570 1.081080 1.806120 7 C 4.071388 4.981588 3.979862 3.543785 2.869012 8 H 3.647350 4.404958 3.714917 3.210085 2.850117 9 H 4.747371 5.669268 4.796793 3.956590 3.158265 10 C 4.243566 5.208934 3.811701 4.005832 3.288764 11 H 5.036093 6.056553 4.554726 4.713100 3.844828 12 C 4.013130 4.845039 3.298943 4.247606 3.814820 13 H 4.734307 5.559920 3.869163 5.055223 4.574025 14 C 3.540333 4.142273 2.870131 4.063115 3.970839 15 H 3.183476 3.678521 2.829475 3.615673 3.684172 16 H 3.961900 4.370632 3.169564 4.747339 4.796193 6 7 8 9 10 6 H 0.000000 7 C 4.144470 0.000000 8 H 3.701640 1.081394 0.000000 9 H 4.364980 1.080186 1.804382 0.000000 10 C 4.837767 1.335368 2.134692 2.127077 0.000000 11 H 5.540253 2.112102 3.098050 2.479260 1.094530 12 C 5.211286 2.490782 2.800062 3.480688 1.468407 13 H 6.073423 3.405136 3.859539 4.289097 2.162820 14 C 4.971586 3.010714 2.811099 4.090312 2.490796 15 H 4.372540 2.811160 2.236505 3.849233 2.800090 16 H 5.666528 4.090261 3.849089 5.169444 3.480700 11 12 13 14 15 11 H 0.000000 12 C 2.162836 0.000000 13 H 2.369878 1.094532 0.000000 14 C 3.405186 1.335363 2.112099 0.000000 15 H 3.859583 2.134704 3.098068 1.081421 0.000000 16 H 4.289183 2.127076 2.479261 1.080185 1.804406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.394465 -0.662791 -0.165265 2 1 0 -3.152638 -1.261419 0.320062 3 1 0 -1.634080 -1.255745 -0.657713 4 6 0 -2.391967 0.664588 -0.160475 5 1 0 -1.629512 1.258269 -0.648855 6 1 0 -3.147899 1.262534 0.329178 7 6 0 0.985715 1.505559 0.504688 8 1 0 0.411389 1.119700 1.335758 9 1 0 1.009605 2.584893 0.469075 10 6 0 1.606694 0.732928 -0.390094 11 1 0 2.173112 1.182233 -1.211856 12 6 0 1.612047 -0.735455 -0.383884 13 1 0 2.197596 -1.187424 -1.190641 14 6 0 0.978344 -1.505146 0.504481 15 1 0 0.384309 -1.116588 1.320334 16 1 0 1.009913 -2.584544 0.477952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1632172 1.8153098 1.3913950 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8605392894 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000220 0.000039 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713054416504E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0034 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 -0.000047429 0.000034267 -0.000035063 2 1 -0.000027400 -0.000015812 0.000009397 3 1 0.000128804 -0.000047236 0.000133390 4 6 -0.000066476 -0.000027170 -0.000062015 5 1 0.000142177 0.000038129 0.000158054 6 1 -0.000026948 0.000015019 0.000010156 7 6 -0.000000856 -0.000048180 -0.000056980 8 1 -0.000025552 -0.000000210 -0.000039303 9 1 -0.000053029 0.000000617 -0.000034470 10 6 0.000022880 -0.000018920 0.000018221 11 1 0.000002794 0.000001760 0.000002557 12 6 0.000045990 0.000018033 0.000035768 13 1 0.000014285 -0.000001604 0.000013393 14 6 -0.000032696 0.000048762 -0.000081932 15 1 -0.000037361 0.000003620 -0.000045336 16 1 -0.000039183 -0.000001076 -0.000025836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158054 RMS 0.000052440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089500 RMS 0.000030663 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-06 DEPred=-1.34D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 7.4246D-01 8.3081D-02 Trust test= 1.88D+00 RLast= 2.77D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00760 0.00811 0.01339 0.01487 Eigenvalues --- 0.01552 0.02122 0.02177 0.02234 0.02548 Eigenvalues --- 0.02750 0.03016 0.03674 0.05383 0.05859 Eigenvalues --- 0.07763 0.10287 0.12121 0.13438 0.14941 Eigenvalues --- 0.15020 0.16000 0.16000 0.16008 0.16032 Eigenvalues --- 0.16148 0.18895 0.21115 0.34295 0.34343 Eigenvalues --- 0.34506 0.35295 0.35366 0.35379 0.35867 Eigenvalues --- 0.35888 0.35973 0.36045 0.39251 0.56543 Eigenvalues --- 0.57460 0.59662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.91829341D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.78216 -1.76630 -0.20259 0.21315 -0.02642 Iteration 1 RMS(Cart)= 0.01131921 RMS(Int)= 0.00003743 Iteration 2 RMS(Cart)= 0.00004348 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04294 0.00003 0.00048 0.00005 0.00054 2.04347 R2 2.04605 0.00006 -0.00096 0.00009 -0.00087 2.04518 R3 2.50840 0.00001 -0.00020 0.00012 -0.00008 2.50833 R4 5.42376 -0.00002 0.01939 -0.00187 0.01753 5.44129 R5 5.34693 -0.00009 -0.00498 -0.00831 -0.01329 5.33364 R6 2.04607 0.00006 -0.00095 0.00009 -0.00086 2.04521 R7 2.04294 0.00003 0.00047 0.00006 0.00053 2.04347 R8 5.42165 -0.00003 0.01904 -0.00208 0.01696 5.43860 R9 5.38594 -0.00008 -0.00077 -0.00628 -0.00705 5.37889 R10 2.04354 0.00001 -0.00017 0.00001 -0.00016 2.04337 R11 2.04126 0.00000 0.00015 -0.00004 0.00011 2.04136 R12 2.52348 -0.00002 0.00000 -0.00015 -0.00015 2.52333 R13 2.06836 0.00000 0.00042 -0.00015 0.00027 2.06863 R14 2.77489 -0.00005 0.00011 -0.00038 -0.00027 2.77462 R15 2.06837 0.00000 0.00041 -0.00014 0.00026 2.06863 R16 2.52347 -0.00001 0.00000 -0.00015 -0.00015 2.52332 R17 2.04359 0.00001 -0.00018 0.00002 -0.00016 2.04343 R18 2.04125 0.00000 0.00015 -0.00004 0.00011 2.04136 A1 1.97519 0.00001 -0.00079 -0.00010 -0.00088 1.97431 A2 2.15727 0.00001 -0.00090 0.00000 -0.00089 2.15638 A3 2.15073 -0.00002 0.00169 0.00010 0.00177 2.15250 A4 2.09746 0.00003 0.00318 0.00110 0.00425 2.10171 A5 1.72752 0.00002 0.00421 0.00079 0.00501 1.73252 A6 2.15078 -0.00002 0.00166 0.00010 0.00173 2.15251 A7 2.15726 0.00001 -0.00091 0.00000 -0.00090 2.15636 A8 1.97515 0.00001 -0.00074 -0.00011 -0.00084 1.97431 A9 2.10343 0.00005 0.00412 0.00153 0.00563 2.10906 A10 1.73505 0.00004 0.00521 0.00128 0.00650 1.74154 A11 1.66396 -0.00005 -0.00226 -0.00088 -0.00313 1.66083 A12 1.67559 0.00007 0.01004 0.00287 0.01289 1.68848 A13 1.97536 0.00000 -0.00019 0.00001 -0.00019 1.97518 A14 2.15974 0.00001 0.00023 -0.00005 0.00018 2.15992 A15 2.14809 0.00000 -0.00005 0.00004 0.00000 2.14809 A16 2.10159 0.00001 -0.00035 0.00017 -0.00018 2.10141 A17 2.18639 -0.00002 0.00047 -0.00024 0.00021 2.18660 A18 1.99521 0.00001 -0.00012 0.00008 -0.00003 1.99518 A19 1.99518 0.00001 -0.00011 0.00008 -0.00002 1.99516 A20 2.18642 -0.00002 0.00045 -0.00025 0.00018 2.18660 A21 2.10159 0.00001 -0.00034 0.00017 -0.00016 2.10142 A22 1.68351 0.00007 0.01111 0.00337 0.01446 1.69797 A23 1.67447 -0.00004 -0.00125 -0.00043 -0.00168 1.67279 A24 2.15972 0.00001 0.00021 -0.00005 0.00017 2.15989 A25 2.14810 -0.00001 -0.00004 0.00004 0.00000 2.14809 A26 1.97537 0.00000 -0.00017 0.00001 -0.00017 1.97520 D1 -1.83908 -0.00002 -0.00460 -0.00201 -0.00659 -1.84567 D2 -1.73927 -0.00002 -0.00325 -0.00185 -0.00512 -1.74439 D3 1.30248 -0.00004 -0.00527 -0.00160 -0.00686 1.29562 D4 1.40229 -0.00005 -0.00392 -0.00144 -0.00539 1.39690 D5 -3.14134 -0.00003 -0.00112 0.00050 -0.00063 3.14121 D6 0.00000 0.00000 -0.00018 0.00003 -0.00015 -0.00015 D7 0.00030 -0.00001 -0.00038 0.00005 -0.00034 -0.00004 D8 -3.14155 0.00002 0.00056 -0.00041 0.00015 -3.14140 D9 -1.88276 -0.00001 0.00585 0.00086 0.00674 -1.87602 D10 2.23042 -0.00001 0.00387 0.00022 0.00410 2.23452 D11 -1.30552 0.00004 0.00502 0.00123 0.00624 -1.29928 D12 -1.40724 0.00004 0.00350 0.00096 0.00447 -1.40277 D13 1.83630 0.00001 0.00416 0.00165 0.00580 1.84210 D14 1.73458 0.00002 0.00264 0.00138 0.00403 1.73861 D15 -2.23849 0.00001 -0.00454 -0.00065 -0.00521 -2.24370 D16 1.87832 0.00001 -0.00594 -0.00105 -0.00700 1.87132 D17 1.74929 0.00001 0.00552 0.00130 0.00682 1.75612 D18 -1.39554 0.00002 0.00635 0.00156 0.00793 -1.38761 D19 3.14044 0.00002 0.00113 0.00060 0.00172 -3.14103 D20 -0.00440 0.00004 0.00196 0.00086 0.00283 -0.00157 D21 -0.00263 0.00002 0.00142 0.00041 0.00183 -0.00080 D22 3.13572 0.00004 0.00226 0.00067 0.00293 3.13865 D23 -3.11908 -0.00001 0.00125 0.00080 0.00204 -3.11704 D24 0.02059 0.00001 0.00215 0.00113 0.00328 0.02387 D25 0.01945 0.00001 0.00204 0.00105 0.00308 0.02253 D26 -3.12407 0.00003 0.00294 0.00138 0.00432 -3.11975 D27 1.37619 -0.00003 -0.00821 -0.00253 -0.01076 1.36543 D28 0.00427 -0.00004 -0.00185 -0.00083 -0.00269 0.00158 D29 -3.13686 -0.00003 -0.00211 -0.00072 -0.00283 -3.13970 D30 -1.76744 -0.00001 -0.00726 -0.00218 -0.00945 -1.77688 D31 -3.13935 -0.00001 -0.00090 -0.00048 -0.00138 -3.14073 D32 0.00270 -0.00001 -0.00115 -0.00037 -0.00152 0.00117 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.040870 0.001800 NO RMS Displacement 0.011316 0.001200 NO Predicted change in Energy=-2.700202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394062 -0.667977 -0.421866 2 1 0 -3.201180 -1.267843 -0.024300 3 1 0 -1.583539 -1.260389 -0.826085 4 6 0 -2.394639 0.659358 -0.415672 5 1 0 -1.584612 1.256243 -0.814311 6 1 0 -3.202346 1.254766 -0.012641 7 6 0 0.902914 1.507619 0.611109 8 1 0 0.236155 1.120657 1.369343 9 1 0 0.926145 2.587051 0.576307 10 6 0 1.628446 0.736482 -0.202490 11 1 0 2.287239 1.187331 -0.951515 12 6 0 1.636978 -0.731740 -0.195178 13 1 0 2.317670 -1.182150 -0.924628 14 6 0 0.901111 -1.503318 0.608657 15 1 0 0.211973 -1.116748 1.346859 16 1 0 0.936890 -2.582700 0.584676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081359 0.000000 3 H 1.082263 1.805457 0.000000 4 C 1.327349 2.125508 2.124088 0.000000 5 H 2.124110 3.099745 2.516659 1.082279 0.000000 6 H 2.125495 2.522637 3.099715 1.081358 1.805475 7 C 4.082929 4.995050 3.988714 3.556358 2.877986 8 H 3.650436 4.411627 3.714912 3.212500 2.846388 9 H 4.755557 5.679414 4.802916 3.965807 3.163664 10 C 4.266286 5.232051 3.833172 4.029467 3.311830 11 H 5.063326 6.083613 4.581482 4.741926 3.874894 12 C 4.037913 4.870768 3.324040 4.270563 3.835889 13 H 4.766294 5.592463 3.903237 5.084884 4.602797 14 C 3.552173 4.157508 2.879406 4.072884 3.977289 15 H 3.181384 3.681375 2.822442 3.613239 3.678242 16 H 3.971717 4.384441 3.176683 4.755073 4.801314 6 7 8 9 10 6 H 0.000000 7 C 4.160067 0.000000 8 H 3.708255 1.081307 0.000000 9 H 4.377931 1.080242 1.804245 0.000000 10 C 4.862223 1.335287 2.134648 2.127054 0.000000 11 H 5.569701 2.112045 3.098027 2.479119 1.094674 12 C 5.234366 2.490718 2.800251 3.480638 1.468265 13 H 6.102529 3.405126 3.859783 4.289059 2.162790 14 C 4.983111 3.010939 2.811771 4.090573 2.490719 15 H 4.373773 2.811766 2.237649 3.849924 2.800239 16 H 5.675932 4.090545 3.849881 5.169768 3.480639 11 12 13 14 15 11 H 0.000000 12 C 2.162803 0.000000 13 H 2.369829 1.094672 0.000000 14 C 3.405155 1.335285 2.112049 0.000000 15 H 3.859797 2.134655 3.098047 1.081337 0.000000 16 H 4.289109 2.127052 2.479131 1.080241 1.804285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.406844 -0.662459 -0.165936 2 1 0 -3.167345 -1.260250 0.317408 3 1 0 -1.646455 -1.256954 -0.655504 4 6 0 -2.403657 0.664875 -0.160562 5 1 0 -1.640388 1.259677 -0.645288 6 1 0 -3.161369 1.262359 0.327517 7 6 0 0.987949 1.505672 0.501068 8 1 0 0.406683 1.120588 1.327546 9 1 0 1.009769 2.585032 0.463259 10 6 0 1.618925 0.732499 -0.386099 11 1 0 2.193421 1.181492 -1.202598 12 6 0 1.624787 -0.735736 -0.378822 13 1 0 2.221084 -1.188044 -1.177668 14 6 0 0.978886 -1.505253 0.500746 15 1 0 0.374996 -1.116762 1.309252 16 1 0 1.009335 -2.584726 0.473705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1729313 1.7987515 1.3804918 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7419137972 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000559 0.000103 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713008233255E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0034 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 -0.000273627 -0.000005780 0.000117155 2 1 0.000022813 0.000025976 -0.000037823 3 1 0.000317187 -0.000049088 0.000027280 4 6 -0.000280790 0.000006102 0.000101279 5 1 0.000323013 0.000043198 0.000040608 6 1 0.000026317 -0.000023699 -0.000030116 7 6 -0.000046623 0.000045765 -0.000008840 8 1 -0.000079584 -0.000027214 -0.000036826 9 1 -0.000004718 -0.000019203 -0.000001017 10 6 0.000098203 0.000051559 -0.000095085 11 1 -0.000042130 -0.000024784 0.000025423 12 6 0.000128888 -0.000052757 -0.000067131 13 1 -0.000026061 0.000023958 0.000039626 14 6 -0.000073103 -0.000042864 -0.000036000 15 1 -0.000092827 0.000029454 -0.000043245 16 1 0.000003042 0.000019378 0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323013 RMS 0.000099862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246361 RMS 0.000053520 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.62D-06 DEPred=-2.70D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 7.4246D-01 1.3849D-01 Trust test= 1.71D+00 RLast= 4.62D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00276 0.00803 0.01341 0.01486 Eigenvalues --- 0.01550 0.02123 0.02176 0.02234 0.02544 Eigenvalues --- 0.02927 0.03039 0.03873 0.05516 0.05812 Eigenvalues --- 0.07510 0.10305 0.12141 0.13688 0.14950 Eigenvalues --- 0.15003 0.16000 0.16000 0.16009 0.16037 Eigenvalues --- 0.16152 0.18952 0.21140 0.34295 0.34361 Eigenvalues --- 0.34560 0.35323 0.35375 0.35867 0.35876 Eigenvalues --- 0.35973 0.36013 0.36503 0.44216 0.56558 Eigenvalues --- 0.57803 0.60259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.73616548D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53556 -1.45254 -0.48584 0.35541 0.04740 Iteration 1 RMS(Cart)= 0.01382826 RMS(Int)= 0.00007413 Iteration 2 RMS(Cart)= 0.00010251 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04347 -0.00005 0.00081 -0.00019 0.00062 2.04409 R2 2.04518 0.00025 -0.00068 0.00015 -0.00053 2.04465 R3 2.50833 0.00003 -0.00016 0.00002 -0.00015 2.50817 R4 5.44129 -0.00002 0.00532 -0.00235 0.00296 5.44425 R5 5.33364 -0.00010 -0.02691 -0.01303 -0.03994 5.29370 R6 2.04521 0.00024 -0.00066 0.00015 -0.00052 2.04469 R7 2.04347 -0.00004 0.00079 -0.00019 0.00061 2.04408 R8 5.43860 -0.00003 0.00458 -0.00272 0.00185 5.44046 R9 5.37889 -0.00009 -0.01891 -0.00995 -0.02885 5.35004 R10 2.04337 0.00006 -0.00017 0.00011 -0.00006 2.04331 R11 2.04136 -0.00002 0.00016 -0.00006 0.00010 2.04146 R12 2.52333 0.00007 -0.00014 0.00017 0.00003 2.52336 R13 2.06863 -0.00005 0.00040 -0.00019 0.00022 2.06885 R14 2.77462 0.00002 -0.00030 0.00026 -0.00003 2.77459 R15 2.06863 -0.00005 0.00039 -0.00019 0.00021 2.06884 R16 2.52332 0.00007 -0.00013 0.00016 0.00003 2.52336 R17 2.04343 0.00006 -0.00016 0.00011 -0.00005 2.04339 R18 2.04136 -0.00002 0.00016 -0.00006 0.00010 2.04146 A1 1.97431 0.00003 -0.00103 0.00006 -0.00094 1.97337 A2 2.15638 0.00003 -0.00120 0.00022 -0.00095 2.15543 A3 2.15250 -0.00006 0.00223 -0.00028 0.00189 2.15439 A4 2.10171 0.00005 0.00472 0.00161 0.00629 2.10800 A5 1.73252 0.00003 0.00467 0.00112 0.00581 1.73834 A6 2.15251 -0.00006 0.00219 -0.00027 0.00186 2.15437 A7 2.15636 0.00003 -0.00122 0.00022 -0.00096 2.15540 A8 1.97431 0.00003 -0.00098 0.00005 -0.00090 1.97342 A9 2.10906 0.00007 0.00646 0.00227 0.00871 2.11776 A10 1.74154 0.00005 0.00658 0.00188 0.00845 1.75000 A11 1.66083 -0.00001 -0.00463 -0.00060 -0.00523 1.65560 A12 1.68848 0.00005 0.01353 0.00393 0.01743 1.70592 A13 1.97518 0.00002 -0.00021 -0.00005 -0.00028 1.97490 A14 2.15992 0.00000 0.00013 -0.00004 0.00008 2.16000 A15 2.14809 -0.00002 0.00008 0.00009 0.00020 2.14829 A16 2.10141 0.00002 -0.00016 0.00011 -0.00003 2.10139 A17 2.18660 -0.00003 -0.00005 -0.00014 -0.00022 2.18637 A18 1.99518 0.00001 0.00021 0.00003 0.00025 1.99543 A19 1.99516 0.00001 0.00022 0.00004 0.00028 1.99543 A20 2.18660 -0.00002 -0.00008 -0.00016 -0.00027 2.18634 A21 2.10142 0.00001 -0.00014 0.00012 -0.00001 2.10141 A22 1.69797 0.00005 0.01555 0.00468 0.02022 1.71819 A23 1.67279 -0.00001 -0.00276 0.00007 -0.00270 1.67009 A24 2.15989 0.00001 0.00010 -0.00004 0.00007 2.15996 A25 2.14809 -0.00003 0.00008 0.00010 0.00019 2.14828 A26 1.97520 0.00002 -0.00018 -0.00006 -0.00026 1.97494 D1 -1.84567 -0.00002 -0.00831 -0.00111 -0.00940 -1.85507 D2 -1.74439 -0.00004 -0.00652 -0.00105 -0.00760 -1.75199 D3 1.29562 -0.00002 -0.00805 -0.00162 -0.00965 1.28597 D4 1.39690 -0.00004 -0.00626 -0.00156 -0.00785 1.38905 D5 3.14121 -0.00001 -0.00005 -0.00039 -0.00044 3.14078 D6 -0.00015 0.00000 -0.00019 0.00004 -0.00015 -0.00029 D7 -0.00004 0.00000 -0.00034 0.00017 -0.00017 -0.00021 D8 -3.14140 0.00000 -0.00048 0.00060 0.00012 -3.14128 D9 -1.87602 -0.00007 0.00755 0.00077 0.00836 -1.86766 D10 2.23452 -0.00005 0.00472 -0.00034 0.00440 2.23892 D11 -1.29928 0.00001 0.00713 0.00095 0.00807 -1.29121 D12 -1.40277 0.00003 0.00495 0.00066 0.00562 -1.39715 D13 1.84210 0.00001 0.00725 0.00056 0.00781 1.84991 D14 1.73861 0.00003 0.00508 0.00027 0.00536 1.74397 D15 -2.24370 0.00004 -0.00611 -0.00044 -0.00660 -2.25030 D16 1.87132 0.00006 -0.00787 -0.00115 -0.00905 1.86228 D17 1.75612 0.00001 0.00663 0.00209 0.00873 1.76484 D18 -1.38761 0.00001 0.00812 0.00253 0.01065 -1.37696 D19 -3.14103 0.00000 0.00173 0.00023 0.00196 -3.13907 D20 -0.00157 0.00000 0.00322 0.00067 0.00388 0.00231 D21 -0.00080 0.00000 0.00297 0.00011 0.00307 0.00227 D22 3.13865 0.00000 0.00446 0.00055 0.00500 -3.13953 D23 -3.11704 0.00001 0.00252 0.00128 0.00379 -3.11325 D24 0.02387 0.00002 0.00422 0.00180 0.00602 0.02989 D25 0.02253 0.00001 0.00392 0.00169 0.00561 0.02814 D26 -3.11975 0.00002 0.00562 0.00222 0.00784 -3.11191 D27 1.36543 -0.00002 -0.01175 -0.00407 -0.01583 1.34960 D28 0.00158 -0.00001 -0.00304 -0.00068 -0.00372 -0.00214 D29 -3.13970 0.00000 -0.00432 -0.00071 -0.00502 3.13847 D30 -1.77688 -0.00001 -0.00995 -0.00352 -0.01348 -1.79037 D31 -3.14073 0.00001 -0.00124 -0.00013 -0.00137 3.14108 D32 0.00117 0.00001 -0.00252 -0.00016 -0.00267 -0.00149 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.052194 0.001800 NO RMS Displacement 0.013794 0.001200 NO Predicted change in Energy=-2.636547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404276 -0.668271 -0.417024 2 1 0 -3.213651 -1.267540 -0.022263 3 1 0 -1.593977 -1.262158 -0.818766 4 6 0 -2.404168 0.658973 -0.409137 5 1 0 -1.593664 1.257460 -0.803637 6 1 0 -3.213576 1.253604 -0.007511 7 6 0 0.905440 1.507691 0.603597 8 1 0 0.231973 1.120876 1.355906 9 1 0 0.924433 2.587133 0.565117 10 6 0 1.642263 0.736536 -0.199802 11 1 0 2.308878 1.187423 -0.942019 12 6 0 1.652097 -0.731654 -0.190640 13 1 0 2.345290 -1.182546 -0.908084 14 6 0 0.901761 -1.502779 0.600180 15 1 0 0.200884 -1.115847 1.327017 16 1 0 0.935434 -2.582260 0.575328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081687 0.000000 3 H 1.081981 1.804935 0.000000 4 C 1.327268 2.125179 2.124841 0.000000 5 H 2.124853 3.100085 2.519663 1.082004 0.000000 6 H 2.125153 2.521187 3.100048 1.081680 1.804979 7 C 4.090318 5.006048 3.992776 3.563630 2.878966 8 H 3.646113 4.413185 3.707039 3.205927 2.831118 9 H 4.758421 5.685706 4.803599 3.968193 3.159483 10 C 4.288957 5.256210 3.853718 4.052585 3.332747 11 H 5.092450 6.113192 4.609546 4.772424 3.905623 12 C 4.063180 4.898064 3.348578 4.293585 3.855814 13 H 4.802499 5.629718 3.941083 5.118348 4.634641 14 C 3.558229 4.168859 2.880974 4.076893 3.977029 15 H 3.166839 3.674590 2.801306 3.598682 3.659600 16 H 3.975145 4.393234 3.175545 4.756858 4.800138 6 7 8 9 10 6 H 0.000000 7 C 4.171847 0.000000 8 H 3.707875 1.081274 0.000000 9 H 4.385125 1.080295 1.804095 0.000000 10 C 4.887076 1.335305 2.134681 2.127226 0.000000 11 H 5.601356 2.112141 3.098132 2.479382 1.094788 12 C 5.258286 2.490577 2.800075 3.480662 1.468251 13 H 6.135703 3.405250 3.859730 4.289480 2.163051 14 C 4.990285 3.010474 2.811281 4.090125 2.490551 15 H 4.365067 2.811172 2.237125 3.849166 2.800013 16 H 5.680479 4.090158 3.849334 5.169415 3.480638 11 12 13 14 15 11 H 0.000000 12 C 2.163051 0.000000 13 H 2.370492 1.094782 0.000000 14 C 3.405223 1.335303 2.112151 0.000000 15 H 3.859691 2.134691 3.098161 1.081313 0.000000 16 H 4.289429 2.127218 2.479396 1.080292 1.804153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.417589 -0.661830 -0.167492 2 1 0 -3.182357 -1.258608 0.311081 3 1 0 -1.655882 -1.258208 -0.652071 4 6 0 -2.413041 0.665413 -0.160808 5 1 0 -1.647125 1.261407 -0.639239 6 1 0 -3.173873 1.262534 0.323561 7 6 0 0.987328 1.505462 0.495899 8 1 0 0.396056 1.120961 1.315478 9 1 0 1.005083 2.584825 0.454695 10 6 0 1.633057 0.731791 -0.380175 11 1 0 2.218756 1.180389 -1.189049 12 6 0 1.639814 -0.736415 -0.370832 13 1 0 2.252108 -1.189653 -1.157101 14 6 0 0.975127 -1.504987 0.495494 15 1 0 0.356010 -1.115682 1.291970 16 1 0 1.003052 -2.584572 0.468158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1885740 1.7847562 1.3706799 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6539163287 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000098 0.001028 0.000196 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712929155330E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0034 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 -0.000460517 -0.000135964 0.000249873 2 1 0.000091679 0.000075002 -0.000091383 3 1 0.000437647 0.000003956 -0.000058879 4 6 -0.000463118 0.000130194 0.000233079 5 1 0.000440868 -0.000008510 -0.000047941 6 1 0.000097951 -0.000068933 -0.000077028 7 6 -0.000074700 0.000084474 -0.000064086 8 1 -0.000110282 -0.000047672 -0.000041501 9 1 0.000096080 -0.000047950 0.000058345 10 6 0.000092793 0.000105069 -0.000122161 11 1 -0.000088647 -0.000064275 0.000055312 12 6 0.000129638 -0.000105144 -0.000088246 13 1 -0.000064890 0.000062718 0.000075470 14 6 -0.000097840 -0.000081753 -0.000096768 15 1 -0.000123920 0.000049469 -0.000047955 16 1 0.000097258 0.000049319 0.000063870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463118 RMS 0.000159549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353513 RMS 0.000081457 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.91D-06 DEPred=-2.64D-06 R= 3.00D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 7.4246D-01 2.1192D-01 Trust test= 3.00D+00 RLast= 7.06D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00119 0.00799 0.01343 0.01484 Eigenvalues --- 0.01546 0.02124 0.02176 0.02235 0.02543 Eigenvalues --- 0.02978 0.03100 0.04032 0.05715 0.05926 Eigenvalues --- 0.07618 0.10322 0.12174 0.13941 0.14951 Eigenvalues --- 0.15014 0.16000 0.16000 0.16015 0.16067 Eigenvalues --- 0.16158 0.19329 0.21167 0.34295 0.34376 Eigenvalues --- 0.34593 0.35341 0.35381 0.35867 0.35899 Eigenvalues --- 0.35973 0.36016 0.36743 0.48574 0.56571 Eigenvalues --- 0.57813 0.60639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.15447424D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.43360 -3.28478 -0.89535 2.08562 -0.33910 Iteration 1 RMS(Cart)= 0.02385945 RMS(Int)= 0.00025510 Iteration 2 RMS(Cart)= 0.00036286 RMS(Int)= 0.00006653 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04409 -0.00014 0.00064 -0.00022 0.00042 2.04451 R2 2.04465 0.00035 0.00001 -0.00006 -0.00005 2.04460 R3 2.50817 0.00009 -0.00008 -0.00005 -0.00014 2.50804 R4 5.44425 -0.00002 -0.01631 -0.00331 -0.01966 5.42460 R5 5.29370 -0.00010 -0.07880 -0.01975 -0.09853 5.19517 R6 2.04469 0.00035 0.00002 -0.00005 -0.00004 2.04465 R7 2.04408 -0.00014 0.00064 -0.00022 0.00042 2.04450 R8 5.44046 -0.00003 -0.01828 -0.00390 -0.02221 5.41825 R9 5.35004 -0.00009 -0.06026 -0.01502 -0.07525 5.27479 R10 2.04331 0.00008 0.00010 0.00000 0.00009 2.04340 R11 2.04146 -0.00005 0.00002 -0.00005 -0.00003 2.04143 R12 2.52336 0.00001 0.00014 -0.00022 -0.00009 2.52327 R13 2.06885 -0.00012 -0.00005 -0.00007 -0.00012 2.06873 R14 2.77459 -0.00001 -0.00009 0.00013 0.00004 2.77463 R15 2.06884 -0.00012 -0.00007 -0.00007 -0.00013 2.06871 R16 2.52336 0.00001 0.00015 -0.00024 -0.00007 2.52328 R17 2.04339 0.00009 0.00014 -0.00001 0.00015 2.04354 R18 2.04146 -0.00005 0.00002 -0.00005 -0.00003 2.04142 A1 1.97337 0.00005 -0.00100 0.00011 -0.00081 1.97255 A2 2.15543 0.00006 -0.00084 0.00014 -0.00062 2.15481 A3 2.15439 -0.00012 0.00183 -0.00026 0.00144 2.15582 A4 2.10800 0.00008 0.00955 0.00220 0.01166 2.11965 A5 1.73834 0.00005 0.00734 0.00161 0.00900 1.74734 A6 2.15437 -0.00012 0.00182 -0.00022 0.00144 2.15581 A7 2.15540 0.00007 -0.00085 0.00013 -0.00064 2.15475 A8 1.97342 0.00005 -0.00096 0.00009 -0.00080 1.97262 A9 2.11776 0.00009 0.01357 0.00328 0.01678 2.13454 A10 1.75000 0.00006 0.01173 0.00278 0.01449 1.76448 A11 1.65560 0.00006 -0.00814 0.00005 -0.00810 1.64749 A12 1.70592 0.00002 0.02497 0.00532 0.03022 1.73613 A13 1.97490 0.00005 -0.00038 0.00003 -0.00038 1.97452 A14 2.16000 0.00000 -0.00010 -0.00003 -0.00013 2.15987 A15 2.14829 -0.00005 0.00048 -0.00001 0.00051 2.14880 A16 2.10139 0.00002 0.00040 -0.00004 0.00042 2.10181 A17 2.18637 -0.00001 -0.00102 0.00009 -0.00106 2.18531 A18 1.99543 -0.00001 0.00062 -0.00005 0.00064 1.99606 A19 1.99543 -0.00002 0.00066 -0.00003 0.00069 1.99612 A20 2.18634 0.00000 -0.00108 0.00005 -0.00114 2.18519 A21 2.10141 0.00002 0.00042 -0.00003 0.00044 2.10186 A22 1.71819 0.00003 0.02960 0.00656 0.03607 1.75426 A23 1.67009 0.00007 -0.00400 0.00113 -0.00293 1.66716 A24 2.15996 0.00001 -0.00008 -0.00008 -0.00009 2.15987 A25 2.14828 -0.00006 0.00044 0.00008 0.00046 2.14874 A26 1.97494 0.00005 -0.00036 0.00001 -0.00037 1.97457 D1 -1.85507 -0.00001 -0.01327 -0.00332 -0.01650 -1.87157 D2 -1.75199 -0.00004 -0.01113 -0.00309 -0.01434 -1.76633 D3 1.28597 0.00001 -0.01402 -0.00230 -0.01623 1.26975 D4 1.38905 -0.00003 -0.01188 -0.00206 -0.01406 1.37499 D5 3.14078 0.00002 -0.00067 0.00111 0.00042 3.14120 D6 -0.00029 0.00000 -0.00014 0.00013 -0.00003 -0.00032 D7 -0.00021 0.00000 0.00016 -0.00003 0.00011 -0.00009 D8 -3.14128 -0.00002 0.00069 -0.00101 -0.00033 3.14158 D9 -1.86766 -0.00011 0.01057 0.00172 0.01254 -1.85512 D10 2.23892 -0.00008 0.00448 -0.00011 0.00434 2.24326 D11 -1.29121 -0.00002 0.01092 0.00156 0.01243 -1.27878 D12 -1.39715 0.00002 0.00758 0.00098 0.00858 -1.38857 D13 1.84991 0.00000 0.01044 0.00245 0.01283 1.86274 D14 1.74397 0.00003 0.00710 0.00187 0.00898 1.75295 D15 -2.25030 0.00007 -0.00841 -0.00108 -0.00956 -2.25986 D16 1.86228 0.00010 -0.01197 -0.00213 -0.01426 1.84802 D17 1.76484 0.00002 0.01204 0.00356 0.01563 1.78048 D18 -1.37696 0.00000 0.01506 0.00350 0.01861 -1.35835 D19 -3.13907 -0.00001 0.00262 0.00026 0.00284 -3.13623 D20 0.00231 -0.00003 0.00564 0.00020 0.00582 0.00813 D21 0.00227 -0.00005 0.00463 -0.00018 0.00443 0.00670 D22 -3.13953 -0.00007 0.00765 -0.00023 0.00740 -3.13213 D23 -3.11325 0.00003 0.00666 0.00277 0.00941 -3.10384 D24 0.02989 0.00002 0.01025 0.00276 0.01300 0.04288 D25 0.02814 0.00001 0.00952 0.00272 0.01222 0.04037 D26 -3.11191 0.00000 0.01311 0.00271 0.01582 -3.09609 D27 1.34960 -0.00001 -0.02388 -0.00591 -0.02989 1.31971 D28 -0.00214 0.00003 -0.00543 -0.00030 -0.00572 -0.00785 D29 3.13847 0.00007 -0.00793 0.00010 -0.00781 3.13066 D30 -1.79037 -0.00003 -0.02008 -0.00592 -0.02609 -1.81646 D31 3.14108 0.00001 -0.00164 -0.00031 -0.00192 3.13917 D32 -0.00149 0.00006 -0.00413 0.00009 -0.00401 -0.00551 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.087284 0.001800 NO RMS Displacement 0.023754 0.001200 NO Predicted change in Energy=-3.017988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415744 -0.668962 -0.406089 2 1 0 -3.229145 -1.267988 -0.018695 3 1 0 -1.604197 -1.263908 -0.803651 4 6 0 -2.414121 0.658180 -0.394238 5 1 0 -1.601050 1.258150 -0.781066 6 1 0 -3.226212 1.252128 0.003560 7 6 0 0.905567 1.507248 0.588510 8 1 0 0.220139 1.119924 1.329745 9 1 0 0.917217 2.586552 0.544167 10 6 0 1.662440 0.736648 -0.196494 11 1 0 2.342481 1.187490 -0.926363 12 6 0 1.675005 -0.731510 -0.183104 13 1 0 2.391479 -1.183434 -0.876519 14 6 0 0.897976 -1.500966 0.583116 15 1 0 0.174720 -1.112383 1.286904 16 1 0 0.928588 -2.580527 0.558479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081909 0.000000 3 H 1.081954 1.804613 0.000000 4 C 1.327196 2.124952 2.125563 0.000000 5 H 2.125581 3.100529 2.522161 1.081982 0.000000 6 H 2.124914 2.520216 3.100478 1.081901 1.804668 7 C 4.093437 5.016620 3.989528 3.564693 2.867214 8 H 3.627825 4.406583 3.682694 3.181926 2.791300 9 H 4.754997 5.689166 4.795851 3.961949 3.140472 10 C 4.318710 5.289403 3.878374 4.082109 3.356196 11 H 5.133986 6.155993 4.647653 4.815453 3.946839 12 C 4.097299 4.936144 3.379599 4.323975 3.879283 13 H 4.857507 5.686336 3.997150 5.168938 4.680890 14 C 3.556894 4.177269 2.870572 4.072728 3.964700 15 H 3.126236 3.648986 2.749168 3.558543 3.612380 16 H 3.971024 4.398026 3.162891 4.750852 4.788412 6 7 8 9 10 6 H 0.000000 7 C 4.180771 0.000000 8 H 3.695075 1.081323 0.000000 9 H 4.386451 1.080278 1.803898 0.000000 10 C 4.919823 1.335257 2.134605 2.127459 0.000000 11 H 5.646174 2.112299 3.098213 2.480163 1.094725 12 C 5.290708 2.489871 2.798777 3.480331 1.468273 13 H 6.185867 3.404998 3.858467 4.290057 2.163480 14 C 4.992428 3.008228 2.808199 4.087749 2.489803 15 H 4.336384 2.807909 2.233179 3.845137 2.798696 16 H 5.679748 4.087949 3.845788 5.167111 3.480255 11 12 13 14 15 11 H 0.000000 12 C 2.163451 0.000000 13 H 2.371954 1.094712 0.000000 14 C 3.404838 1.335264 2.112324 0.000000 15 H 3.858388 2.134676 3.098301 1.081395 0.000000 16 H 4.289732 2.127427 2.480149 1.080275 1.803986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.429360 -0.660577 -0.170574 2 1 0 -3.202340 -1.256233 0.296569 3 1 0 -1.663470 -1.258887 -0.646033 4 6 0 -2.421859 0.666561 -0.160738 5 1 0 -1.649147 1.263164 -0.627286 6 1 0 -3.188270 1.263877 0.315012 7 6 0 0.982071 1.504436 0.485996 8 1 0 0.372355 1.120363 1.292218 9 1 0 0.993084 2.583646 0.439254 10 6 0 1.654419 0.730289 -0.369315 11 1 0 2.260130 1.177911 -1.163778 12 6 0 1.663045 -0.737891 -0.355254 13 1 0 2.305430 -1.193126 -1.115844 14 6 0 0.963310 -1.503734 0.485453 15 1 0 0.314984 -1.111803 1.257125 16 1 0 0.987492 -2.583423 0.459356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2208153 1.7702478 1.3594639 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5947666209 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000215 0.002050 0.000412 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712781473655E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0034 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 -0.000543754 -0.000268712 0.000298794 2 1 0.000139096 0.000110510 -0.000111023 3 1 0.000456407 0.000093388 -0.000111771 4 6 -0.000551831 0.000259945 0.000271956 5 1 0.000471241 -0.000099350 -0.000087409 6 1 0.000145507 -0.000102199 -0.000095866 7 6 -0.000171330 0.000204168 -0.000066252 8 1 -0.000134752 -0.000051738 -0.000052291 9 1 0.000246661 -0.000043293 0.000148328 10 6 0.000075087 0.000084523 -0.000162256 11 1 -0.000095662 -0.000077891 0.000039181 12 6 0.000119324 -0.000088138 -0.000116236 13 1 -0.000061716 0.000075466 0.000069955 14 6 -0.000190680 -0.000199955 -0.000121173 15 1 -0.000144970 0.000054964 -0.000067017 16 1 0.000241373 0.000048313 0.000163080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551831 RMS 0.000201723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376913 RMS 0.000105817 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.48D-05 DEPred=-3.02D-06 R= 4.89D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 7.4246D-01 4.6661D-01 Trust test= 4.89D+00 RLast= 1.56D-01 DXMaxT set to 4.67D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00104 0.00793 0.01343 0.01483 Eigenvalues --- 0.01542 0.02124 0.02174 0.02237 0.02541 Eigenvalues --- 0.02988 0.03155 0.03917 0.05582 0.05826 Eigenvalues --- 0.08766 0.10341 0.12250 0.13926 0.14944 Eigenvalues --- 0.15029 0.16000 0.16000 0.16013 0.16090 Eigenvalues --- 0.16171 0.20292 0.21208 0.34295 0.34389 Eigenvalues --- 0.34581 0.35361 0.35383 0.35867 0.35890 Eigenvalues --- 0.35973 0.36012 0.36867 0.46774 0.56578 Eigenvalues --- 0.57851 0.61023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.72980385D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.50254 -5.53337 2.21840 3.74833 -2.93590 Iteration 1 RMS(Cart)= 0.03137894 RMS(Int)= 0.00046354 Iteration 2 RMS(Cart)= 0.00065381 RMS(Int)= 0.00011547 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 -0.00021 -0.00052 0.00021 -0.00031 2.04421 R2 2.04460 0.00038 0.00030 0.00032 0.00066 2.04526 R3 2.50804 0.00016 -0.00015 0.00039 0.00027 2.50831 R4 5.42460 0.00000 -0.02927 -0.00143 -0.03078 5.39381 R5 5.19517 -0.00010 -0.11885 -0.02305 -0.14184 5.05333 R6 2.04465 0.00037 0.00029 0.00037 0.00066 2.04531 R7 2.04450 -0.00020 -0.00050 0.00021 -0.00029 2.04421 R8 5.41825 -0.00001 -0.03244 -0.00270 -0.03518 5.38307 R9 5.27479 -0.00008 -0.09165 -0.01696 -0.10856 5.16623 R10 2.04340 0.00010 0.00024 0.00008 0.00032 2.04372 R11 2.04143 -0.00005 -0.00023 0.00011 -0.00012 2.04131 R12 2.52327 0.00006 -0.00022 0.00032 0.00006 2.52333 R13 2.06873 -0.00012 -0.00053 0.00017 -0.00037 2.06836 R14 2.77463 0.00001 0.00066 -0.00037 0.00026 2.77489 R15 2.06871 -0.00012 -0.00054 0.00016 -0.00038 2.06833 R16 2.52328 0.00006 -0.00020 0.00026 0.00007 2.52335 R17 2.04354 0.00010 0.00033 0.00004 0.00042 2.04396 R18 2.04142 -0.00005 -0.00022 0.00011 -0.00011 2.04131 A1 1.97255 0.00007 0.00013 -0.00005 0.00010 1.97265 A2 2.15481 0.00008 0.00054 -0.00021 0.00034 2.15515 A3 2.15582 -0.00015 -0.00066 0.00027 -0.00044 2.15539 A4 2.11965 0.00011 0.01277 0.00238 0.01500 2.13465 A5 1.74734 0.00008 0.00927 0.00199 0.01145 1.75879 A6 2.15581 -0.00014 -0.00060 0.00032 -0.00036 2.15546 A7 2.15475 0.00008 0.00053 -0.00024 0.00032 2.15507 A8 1.97262 0.00006 0.00007 -0.00007 0.00004 1.97266 A9 2.13454 0.00013 0.01885 0.00380 0.02252 2.15707 A10 1.76448 0.00010 0.01561 0.00345 0.01906 1.78354 A11 1.64749 0.00019 -0.00553 0.00051 -0.00502 1.64247 A12 1.73613 -0.00005 0.03192 0.00585 0.03759 1.77373 A13 1.97452 0.00007 -0.00031 0.00002 -0.00028 1.97424 A14 2.15987 0.00000 -0.00028 0.00002 -0.00020 2.15966 A15 2.14880 -0.00007 0.00058 -0.00003 0.00048 2.14928 A16 2.10181 0.00001 0.00059 0.00013 0.00082 2.10263 A17 2.18531 0.00005 -0.00114 0.00012 -0.00121 2.18410 A18 1.99606 -0.00006 0.00054 -0.00025 0.00039 1.99645 A19 1.99612 -0.00006 0.00059 -0.00018 0.00049 1.99661 A20 2.18519 0.00005 -0.00122 0.00002 -0.00135 2.18384 A21 2.10186 0.00000 0.00060 0.00016 0.00085 2.10271 A22 1.75426 -0.00004 0.03878 0.00740 0.04598 1.80024 A23 1.66716 0.00020 0.00040 0.00185 0.00214 1.66929 A24 2.15987 0.00000 -0.00017 -0.00015 -0.00012 2.15975 A25 2.14874 -0.00007 0.00049 0.00017 0.00041 2.14914 A26 1.97457 0.00007 -0.00033 -0.00002 -0.00029 1.97428 D1 -1.87157 0.00000 -0.01666 -0.00260 -0.01913 -1.89070 D2 -1.76633 -0.00003 -0.01549 -0.00221 -0.01790 -1.78423 D3 1.26975 0.00004 -0.01546 -0.00381 -0.01913 1.25062 D4 1.37499 0.00001 -0.01430 -0.00342 -0.01790 1.35709 D5 3.14120 0.00004 0.00164 -0.00105 0.00055 -3.14144 D6 -0.00032 0.00000 0.00027 -0.00021 0.00004 -0.00028 D7 -0.00009 0.00000 0.00032 0.00028 0.00055 0.00046 D8 3.14158 -0.00005 -0.00106 0.00112 0.00004 -3.14157 D9 -1.85512 -0.00011 0.01143 0.00290 0.01476 -1.84036 D10 2.24326 -0.00008 0.00117 0.00033 0.00122 2.24448 D11 -1.27878 -0.00005 0.01085 0.00243 0.01319 -1.26559 D12 -1.38857 -0.00003 0.00737 0.00142 0.00885 -1.37972 D13 1.86274 -0.00002 0.01209 0.00167 0.01366 1.87640 D14 1.75295 0.00001 0.00862 0.00066 0.00932 1.76227 D15 -2.25986 0.00006 -0.00792 -0.00222 -0.01006 -2.26992 D16 1.84802 0.00010 -0.01361 -0.00353 -0.01744 1.83058 D17 1.78048 0.00006 0.01811 0.00441 0.02260 1.80308 D18 -1.35835 0.00000 0.02038 0.00336 0.02387 -1.33448 D19 -3.13623 -0.00002 0.00220 -0.00038 0.00176 -3.13447 D20 0.00813 -0.00008 0.00447 -0.00143 0.00302 0.01115 D21 0.00670 -0.00012 0.00237 -0.00031 0.00205 0.00875 D22 -3.13213 -0.00018 0.00465 -0.00136 0.00332 -3.12881 D23 -3.10384 0.00008 0.01266 0.00433 0.01693 -3.08692 D24 0.04288 0.00003 0.01552 0.00370 0.01920 0.06208 D25 0.04037 0.00002 0.01481 0.00333 0.01812 0.05849 D26 -3.09609 -0.00003 0.01767 0.00271 0.02040 -3.07569 D27 1.31971 -0.00002 -0.03397 -0.00665 -0.04082 1.27889 D28 -0.00785 0.00007 -0.00464 0.00143 -0.00318 -0.01103 D29 3.13066 0.00018 -0.00540 0.00102 -0.00440 3.12626 D30 -1.81646 -0.00007 -0.03094 -0.00731 -0.03842 -1.85488 D31 3.13917 0.00002 -0.00162 0.00077 -0.00078 3.13839 D32 -0.00551 0.00013 -0.00238 0.00036 -0.00199 -0.00750 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.110579 0.001800 NO RMS Displacement 0.031199 0.001200 NO Predicted change in Energy=-9.511465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429485 -0.670080 -0.391341 2 1 0 -3.246879 -1.269628 -0.013732 3 1 0 -1.615208 -1.264452 -0.785116 4 6 0 -2.425566 0.657130 -0.373250 5 1 0 -1.607958 1.257281 -0.751106 6 1 0 -3.239586 1.250913 0.020413 7 6 0 0.904487 1.507131 0.567868 8 1 0 0.202074 1.119452 1.293089 9 1 0 0.910836 2.586194 0.518433 10 6 0 1.685757 0.736814 -0.193204 11 1 0 2.383416 1.186909 -0.906424 12 6 0 1.702171 -0.731369 -0.173186 13 1 0 2.449995 -1.184160 -0.831740 14 6 0 0.891554 -1.498843 0.559555 15 1 0 0.137018 -1.108229 1.228874 16 1 0 0.922517 -2.578422 0.539129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081748 0.000000 3 H 1.082305 1.804829 0.000000 4 C 1.327339 2.125136 2.125745 0.000000 5 H 2.125807 3.100814 2.521973 1.082331 0.000000 6 H 2.125093 2.520783 3.100733 1.081747 1.804853 7 C 4.095815 5.028169 3.982600 3.563350 2.848596 8 H 3.600672 4.394401 3.647527 3.145620 2.733852 9 H 4.752763 5.695362 4.786190 3.955751 3.118022 10 C 4.353599 5.328125 3.905355 4.116035 3.380931 11 H 5.184374 6.207390 4.691789 4.867366 3.995014 12 C 4.137865 4.980787 3.415207 4.359606 3.904570 13 H 4.926211 5.755937 4.066263 5.231793 4.736466 14 C 3.552514 4.184234 2.854283 4.064681 3.944820 15 H 3.066596 3.608445 2.674109 3.500019 3.544136 16 H 3.967804 4.404822 3.149634 4.744565 4.772906 6 7 8 9 10 6 H 0.000000 7 C 4.187922 0.000000 8 H 3.671786 1.081492 0.000000 9 H 4.388280 1.080213 1.803820 0.000000 10 C 4.956706 1.335291 2.134665 2.127707 0.000000 11 H 5.699234 2.112655 3.098494 2.481272 1.094530 12 C 5.328028 2.489245 2.797462 3.480053 1.468411 13 H 6.247165 3.404489 3.856770 4.290402 2.163776 14 C 4.991808 3.006013 2.805160 4.085289 2.489089 15 H 4.292712 2.804647 2.229556 3.840869 2.797335 16 H 5.679435 4.085694 3.842105 5.164671 3.479890 11 12 13 14 15 11 H 0.000000 12 C 2.163683 0.000000 13 H 2.373180 1.094511 0.000000 14 C 3.404117 1.335300 2.112691 0.000000 15 H 3.856613 2.134830 3.098670 1.081615 0.000000 16 H 4.289706 2.127642 2.481217 1.080217 1.803948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.442962 -0.659023 -0.174042 2 1 0 -3.225221 -1.253986 0.277920 3 1 0 -1.670873 -1.257977 -0.639356 4 6 0 -2.431193 0.668180 -0.159121 5 1 0 -1.648740 1.263743 -0.611349 6 1 0 -3.203039 1.266543 0.306060 7 6 0 0.974878 1.503548 0.471989 8 1 0 0.339879 1.120459 1.259163 9 1 0 0.981734 2.582485 0.419957 10 6 0 1.679707 0.728215 -0.355706 11 1 0 2.311361 1.173762 -1.130623 12 6 0 1.691008 -0.739996 -0.334245 13 1 0 2.373387 -1.197478 -1.057448 14 6 0 0.947168 -1.502337 0.471089 15 1 0 0.258798 -1.106981 1.205754 16 1 0 0.971081 -2.582086 0.450144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2635507 1.7545738 1.3466226 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5440714501 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000309 0.002522 0.000557 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712592463492E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0034 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 -0.000354218 -0.000089007 0.000248696 2 1 0.000084474 0.000088502 -0.000086784 3 1 0.000284408 0.000159992 -0.000123211 4 6 -0.000389773 0.000086204 0.000183732 5 1 0.000332121 -0.000173478 -0.000062654 6 1 0.000089819 -0.000081876 -0.000073720 7 6 -0.000166260 0.000229279 -0.000076457 8 1 -0.000095547 -0.000037023 -0.000077525 9 1 0.000325307 -0.000021252 0.000183617 10 6 -0.000038823 0.000021194 -0.000086640 11 1 -0.000075452 -0.000038484 0.000001918 12 6 0.000004945 -0.000022748 -0.000032680 13 1 -0.000032624 0.000038583 0.000045034 14 6 -0.000193307 -0.000236120 -0.000163279 15 1 -0.000097607 0.000043992 -0.000101115 16 1 0.000322538 0.000032242 0.000221068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389773 RMS 0.000161880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289045 RMS 0.000100075 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.89D-05 DEPred=-9.51D-07 R= 1.99D+01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 7.8475D-01 6.5100D-01 Trust test= 1.99D+01 RLast= 2.17D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00100 0.00785 0.01339 0.01476 Eigenvalues --- 0.01508 0.02126 0.02174 0.02241 0.02535 Eigenvalues --- 0.02991 0.03206 0.03690 0.05138 0.05484 Eigenvalues --- 0.09464 0.10371 0.12368 0.13409 0.14925 Eigenvalues --- 0.15053 0.16000 0.16000 0.16012 0.16038 Eigenvalues --- 0.16189 0.20104 0.21252 0.34296 0.34395 Eigenvalues --- 0.34581 0.35358 0.35382 0.35854 0.35867 Eigenvalues --- 0.35973 0.35992 0.36534 0.39437 0.56576 Eigenvalues --- 0.57882 0.59952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.07411443D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.73142 -5.44379 1.82518 2.91028 -2.02308 Iteration 1 RMS(Cart)= 0.03411836 RMS(Int)= 0.00054530 Iteration 2 RMS(Cart)= 0.00071006 RMS(Int)= 0.00017056 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04421 -0.00014 -0.00144 0.00039 -0.00105 2.04316 R2 2.04526 0.00025 0.00067 0.00015 0.00086 2.04612 R3 2.50831 -0.00002 0.00109 -0.00123 -0.00007 2.50824 R4 5.39381 0.00003 0.00207 0.00225 0.00433 5.39814 R5 5.05333 -0.00007 -0.11164 -0.01550 -0.12713 4.92620 R6 2.04531 0.00025 0.00064 0.00022 0.00089 2.04620 R7 2.04421 -0.00014 -0.00140 0.00039 -0.00102 2.04319 R8 5.38307 0.00000 -0.00320 0.00009 -0.00306 5.38000 R9 5.16623 -0.00005 -0.08109 -0.01042 -0.09160 5.07464 R10 2.04372 0.00005 0.00034 -0.00012 0.00026 2.04398 R11 2.04131 -0.00003 -0.00012 0.00002 -0.00010 2.04121 R12 2.52333 0.00000 0.00008 -0.00017 -0.00014 2.52320 R13 2.06836 -0.00007 -0.00032 0.00007 -0.00025 2.06811 R14 2.77489 0.00001 0.00008 0.00037 0.00038 2.77527 R15 2.06833 -0.00007 -0.00033 0.00006 -0.00027 2.06806 R16 2.52335 -0.00001 0.00005 -0.00019 -0.00018 2.52317 R17 2.04396 0.00004 0.00044 -0.00018 0.00032 2.04427 R18 2.04131 -0.00003 -0.00009 0.00000 -0.00008 2.04123 A1 1.97265 0.00007 0.00152 0.00024 0.00152 1.97417 A2 2.15515 0.00005 0.00167 -0.00033 0.00110 2.15625 A3 2.15539 -0.00011 -0.00320 0.00009 -0.00262 2.15277 A4 2.13465 0.00010 0.01237 0.00145 0.01371 2.14836 A5 1.75879 0.00009 0.01182 0.00154 0.01368 1.77247 A6 2.15546 -0.00011 -0.00304 0.00017 -0.00240 2.15306 A7 2.15507 0.00005 0.00166 -0.00039 0.00104 2.15611 A8 1.97266 0.00006 0.00137 0.00022 0.00136 1.97401 A9 2.15707 0.00014 0.01967 0.00299 0.02252 2.17959 A10 1.78354 0.00012 0.01843 0.00293 0.02156 1.80510 A11 1.64247 0.00028 0.00656 0.00011 0.00669 1.64916 A12 1.77373 -0.00012 0.03132 0.00393 0.03512 1.80885 A13 1.97424 0.00009 0.00013 0.00033 0.00064 1.97488 A14 2.15966 -0.00002 0.00011 -0.00023 0.00005 2.15972 A15 2.14928 -0.00007 -0.00024 -0.00011 -0.00070 2.14858 A16 2.10263 -0.00003 0.00075 -0.00068 -0.00003 2.10260 A17 2.18410 0.00009 0.00020 0.00024 0.00064 2.18474 A18 1.99645 -0.00006 -0.00095 0.00044 -0.00061 1.99584 A19 1.99661 -0.00006 -0.00081 0.00039 -0.00051 1.99611 A20 2.18384 0.00010 0.00002 0.00025 0.00047 2.18431 A21 2.10271 -0.00004 0.00078 -0.00064 0.00005 2.10276 A22 1.80024 -0.00010 0.03905 0.00552 0.04445 1.84469 A23 1.66929 0.00029 0.01279 0.00154 0.01429 1.68358 A24 2.15975 -0.00002 0.00019 -0.00046 -0.00015 2.15961 A25 2.14914 -0.00006 -0.00029 0.00021 -0.00043 2.14872 A26 1.97428 0.00009 0.00010 0.00025 0.00058 1.97486 D1 -1.89070 0.00000 -0.01248 -0.00472 -0.01732 -1.90802 D2 -1.78423 -0.00002 -0.01362 -0.00469 -0.01822 -1.80245 D3 1.25062 0.00007 -0.01355 -0.00274 -0.01643 1.23419 D4 1.35709 0.00005 -0.01470 -0.00271 -0.01733 1.33976 D5 -3.14144 0.00006 -0.00052 0.00237 0.00182 -3.13962 D6 -0.00028 0.00000 0.00001 0.00013 0.00014 -0.00014 D7 0.00046 -0.00002 0.00066 0.00018 0.00083 0.00129 D8 -3.14157 -0.00008 0.00119 -0.00206 -0.00085 3.14076 D9 -1.84036 -0.00005 0.01252 0.00259 0.01510 -1.82526 D10 2.24448 -0.00006 -0.00404 0.00020 -0.00446 2.24002 D11 -1.26559 -0.00008 0.00779 0.00102 0.00885 -1.25674 D12 -1.37972 -0.00007 0.00497 0.00048 0.00548 -1.37424 D13 1.87640 -0.00002 0.00731 0.00304 0.01037 1.88677 D14 1.76227 -0.00001 0.00449 0.00250 0.00701 1.76928 D15 -2.26992 0.00003 -0.00624 -0.00172 -0.00740 -2.27732 D16 1.83058 0.00004 -0.01510 -0.00256 -0.01768 1.81289 D17 1.80308 0.00008 0.02540 0.00259 0.02799 1.83107 D18 -1.33448 0.00001 0.02131 0.00245 0.02380 -1.31068 D19 -3.13447 -0.00003 -0.00115 -0.00112 -0.00223 -3.13670 D20 0.01115 -0.00010 -0.00524 -0.00127 -0.00642 0.00474 D21 0.00875 -0.00015 -0.00543 -0.00032 -0.00568 0.00307 D22 -3.12881 -0.00023 -0.00952 -0.00046 -0.00987 -3.13868 D23 -3.08692 0.00010 0.02148 0.00349 0.02495 -3.06196 D24 0.06208 0.00004 0.01847 0.00355 0.02207 0.08415 D25 0.05849 0.00003 0.01760 0.00335 0.02099 0.07948 D26 -3.07569 -0.00003 0.01460 0.00342 0.01810 -3.05759 D27 1.27889 -0.00003 -0.03815 -0.00569 -0.04387 1.23502 D28 -0.01103 0.00010 0.00468 0.00122 0.00587 -0.00516 D29 3.12626 0.00024 0.00790 0.00046 0.00825 3.13451 D30 -1.85488 -0.00010 -0.04133 -0.00563 -0.04692 -1.90180 D31 3.13839 0.00003 0.00151 0.00128 0.00282 3.14121 D32 -0.00750 0.00017 0.00473 0.00053 0.00520 -0.00230 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.123399 0.001800 NO RMS Displacement 0.033902 0.001200 NO Predicted change in Energy=-2.804843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453977 -0.671250 -0.378490 2 1 0 -3.273987 -1.271662 -0.009616 3 1 0 -1.637406 -1.263175 -0.772458 4 6 0 -2.447026 0.655785 -0.352778 5 1 0 -1.624845 1.254254 -0.724679 6 1 0 -3.260920 1.249900 0.039164 7 6 0 0.909288 1.509129 0.547515 8 1 0 0.186438 1.123207 1.253541 9 1 0 0.920538 2.588104 0.498178 10 6 0 1.710938 0.736987 -0.190024 11 1 0 2.427096 1.185283 -0.885622 12 6 0 1.731657 -0.731211 -0.162106 13 1 0 2.512693 -1.183622 -0.780934 14 6 0 0.891046 -1.498758 0.535763 15 1 0 0.101372 -1.108218 1.163574 16 1 0 0.932238 -2.578112 0.527235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081193 0.000000 3 H 1.082762 1.805656 0.000000 4 C 1.327302 2.125247 2.124623 0.000000 5 H 2.124823 3.100199 2.517914 1.082801 0.000000 6 H 2.125184 2.522067 3.100012 1.081210 1.805607 7 C 4.113768 5.054006 3.989191 3.578208 2.846975 8 H 3.585442 4.393802 3.622968 3.119917 2.685382 9 H 4.772765 5.722734 4.794783 3.974729 3.123061 10 C 4.400587 5.377424 3.943512 4.161940 3.417728 11 H 5.246787 6.269475 4.746360 4.931669 4.055723 12 C 4.191652 5.037043 3.464982 4.406984 3.940135 13 H 5.009221 5.838522 4.150870 5.307122 4.802668 14 C 3.565082 4.206722 2.856573 4.071153 3.936686 15 H 3.016407 3.577169 2.606834 3.450415 3.482327 16 H 3.990352 4.437043 3.165649 4.759405 4.774201 6 7 8 9 10 6 H 0.000000 7 C 4.209069 0.000000 8 H 3.657191 1.081630 0.000000 9 H 4.414304 1.080161 1.804273 0.000000 10 C 5.003497 1.335218 2.134747 2.127201 0.000000 11 H 5.763067 2.112462 3.098455 2.480428 1.094399 12 C 5.375048 2.489774 2.798325 3.480192 1.468610 13 H 6.318955 3.403908 3.856424 4.289172 2.163499 14 C 5.004054 3.007966 2.808270 4.087141 2.489487 15 H 4.257937 2.807626 2.234857 3.844031 2.797804 16 H 5.698637 4.087356 3.844931 5.166311 3.480045 11 12 13 14 15 11 H 0.000000 12 C 2.163345 0.000000 13 H 2.372762 1.094368 0.000000 14 C 3.403508 1.335207 2.112520 0.000000 15 H 3.855949 2.134804 3.098591 1.081783 0.000000 16 H 4.288812 2.127276 2.480674 1.080173 1.804399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.467211 -0.657357 -0.175855 2 1 0 -3.256621 -1.251927 0.262662 3 1 0 -1.690311 -1.255136 -0.635700 4 6 0 -2.450365 0.669668 -0.154587 5 1 0 -1.659058 1.262276 -0.596297 6 1 0 -3.224757 1.269616 0.303008 7 6 0 0.974931 1.504762 0.456589 8 1 0 0.312065 1.124875 1.222237 9 1 0 0.988273 2.583531 0.403417 10 6 0 1.706889 0.726058 -0.343827 11 1 0 2.364332 1.168383 -1.098696 12 6 0 1.721318 -0.742169 -0.313592 13 1 0 2.444632 -1.200747 -0.994889 14 6 0 0.938197 -1.502979 0.454956 15 1 0 0.206675 -1.106196 1.146109 16 1 0 0.972218 -2.582579 0.446043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3011542 1.7269793 1.3262108 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3786648510 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000318 0.001894 0.000561 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712336280614E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0034 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 0.000013754 -0.000078743 0.000056219 2 1 -0.000055802 -0.000049207 0.000014114 3 1 0.000040473 0.000067890 -0.000069892 4 6 -0.000065094 0.000103752 -0.000050641 5 1 0.000128623 -0.000107548 0.000046889 6 1 -0.000052420 0.000050504 0.000024596 7 6 -0.000104893 0.000145783 0.000085973 8 1 0.000000504 -0.000002235 -0.000062565 9 1 0.000122439 0.000014116 0.000072669 10 6 -0.000020669 -0.000171878 -0.000095104 11 1 -0.000015702 0.000014180 -0.000046325 12 6 0.000016112 0.000173808 0.000001135 13 1 0.000032644 -0.000006642 0.000004848 14 6 -0.000172704 -0.000169307 -0.000020989 15 1 -0.000021591 0.000011094 -0.000074013 16 1 0.000154325 0.000004435 0.000113085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173808 RMS 0.000081531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144134 RMS 0.000050656 Search for a local minimum. Step number 11 out of a maximum of 86 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 8 9 10 11 DE= -2.56D-05 DEPred=-2.80D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.0949D+00 5.9371D-01 Trust test= 9.13D-01 RLast= 1.98D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00110 0.00774 0.01198 0.01359 Eigenvalues --- 0.01498 0.02057 0.02141 0.02229 0.02255 Eigenvalues --- 0.02551 0.02995 0.03367 0.03945 0.05308 Eigenvalues --- 0.06440 0.10211 0.12484 0.12987 0.14781 Eigenvalues --- 0.14913 0.16000 0.16000 0.16012 0.16023 Eigenvalues --- 0.16196 0.17470 0.21303 0.34295 0.34400 Eigenvalues --- 0.34579 0.35308 0.35394 0.35849 0.35867 Eigenvalues --- 0.35973 0.35992 0.36731 0.39336 0.56577 Eigenvalues --- 0.57952 0.60038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.00615214D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61735 0.02268 -1.94607 2.39880 -1.09276 Iteration 1 RMS(Cart)= 0.02593599 RMS(Int)= 0.00039139 Iteration 2 RMS(Cart)= 0.00040696 RMS(Int)= 0.00024959 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00007 -0.00071 0.00056 -0.00015 2.04301 R2 2.04612 0.00006 0.00044 -0.00012 0.00040 2.04652 R3 2.50824 0.00012 0.00014 0.00011 0.00032 2.50855 R4 5.39814 0.00003 0.01188 0.00015 0.01179 5.40993 R5 4.92620 -0.00002 -0.08423 -0.00589 -0.08989 4.83631 R6 2.04620 0.00005 0.00046 -0.00008 0.00037 2.04657 R7 2.04319 0.00008 -0.00069 0.00057 -0.00013 2.04306 R8 5.38000 -0.00001 0.00662 -0.00245 0.00408 5.38408 R9 5.07464 -0.00001 -0.05929 -0.00228 -0.06148 5.01315 R10 2.04398 -0.00003 0.00017 -0.00022 -0.00002 2.04397 R11 2.04121 0.00001 0.00001 0.00003 0.00004 2.04125 R12 2.52320 0.00009 0.00011 -0.00004 -0.00002 2.52318 R13 2.06811 0.00002 0.00000 0.00010 0.00010 2.06821 R14 2.77527 -0.00007 0.00032 -0.00049 -0.00024 2.77503 R15 2.06806 0.00002 -0.00001 0.00009 0.00007 2.06813 R16 2.52317 0.00010 0.00007 -0.00002 0.00006 2.52323 R17 2.04427 -0.00002 0.00021 -0.00020 0.00018 2.04446 R18 2.04123 0.00000 0.00003 -0.00002 0.00000 2.04123 A1 1.97417 0.00001 0.00104 -0.00010 0.00092 1.97509 A2 2.15625 0.00003 0.00067 0.00017 0.00082 2.15707 A3 2.15277 -0.00004 -0.00171 -0.00008 -0.00174 2.15102 A4 2.14836 0.00001 0.00971 -0.00006 0.00918 2.15753 A5 1.77247 0.00002 0.01036 0.00002 0.01096 1.78343 A6 2.15306 -0.00005 -0.00155 -0.00005 -0.00165 2.15141 A7 2.15611 0.00003 0.00063 0.00016 0.00081 2.15692 A8 1.97401 0.00001 0.00092 -0.00010 0.00084 1.97485 A9 2.17959 0.00009 0.01592 0.00129 0.01679 2.19638 A10 1.80510 0.00009 0.01582 0.00113 0.01703 1.82213 A11 1.64916 0.00011 0.00579 -0.00041 0.00538 1.65454 A12 1.80885 -0.00007 0.02533 0.00035 0.02529 1.83414 A13 1.97488 0.00004 0.00041 0.00018 0.00064 1.97553 A14 2.15972 -0.00003 0.00017 -0.00022 0.00010 2.15982 A15 2.14858 -0.00001 -0.00057 0.00005 -0.00075 2.14783 A16 2.10260 -0.00002 -0.00008 -0.00014 -0.00009 2.10251 A17 2.18474 0.00003 0.00077 -0.00012 0.00037 2.18511 A18 1.99584 -0.00001 -0.00068 0.00026 -0.00029 1.99555 A19 1.99611 -0.00004 -0.00059 0.00006 -0.00043 1.99567 A20 2.18431 0.00007 0.00062 0.00009 0.00051 2.18482 A21 2.10276 -0.00003 -0.00002 -0.00015 -0.00007 2.10269 A22 1.84469 -0.00006 0.03185 0.00163 0.03304 1.87773 A23 1.68358 0.00014 0.01106 0.00079 0.01155 1.69513 A24 2.15961 -0.00001 0.00002 -0.00021 0.00026 2.15987 A25 2.14872 -0.00002 -0.00039 0.00010 -0.00093 2.14779 A26 1.97486 0.00004 0.00037 0.00011 0.00067 1.97553 D1 -1.90802 -0.00001 -0.01166 -0.00161 -0.01308 -1.92111 D2 -1.80245 -0.00001 -0.01228 -0.00171 -0.01434 -1.81679 D3 1.23419 0.00002 -0.01173 -0.00133 -0.01288 1.22131 D4 1.33976 0.00002 -0.01236 -0.00143 -0.01414 1.32562 D5 -3.13962 0.00001 0.00045 0.00041 0.00075 -3.13887 D6 -0.00014 0.00000 -0.00002 0.00008 0.00002 -0.00012 D7 0.00129 -0.00003 0.00054 0.00010 0.00052 0.00181 D8 3.14076 -0.00004 0.00007 -0.00023 -0.00020 3.14056 D9 -1.82526 -0.00001 0.01153 0.00081 0.01314 -1.81212 D10 2.24002 -0.00002 -0.00282 -0.00023 -0.00380 2.23622 D11 -1.25674 -0.00003 0.00649 -0.00035 0.00605 -1.25069 D12 -1.37424 -0.00003 0.00399 -0.00038 0.00375 -1.37048 D13 1.88677 -0.00002 0.00692 -0.00005 0.00671 1.89348 D14 1.76928 -0.00002 0.00442 -0.00008 0.00441 1.77369 D15 -2.27732 0.00001 -0.00573 -0.00023 -0.00565 -2.28297 D16 1.81289 0.00000 -0.01334 -0.00023 -0.01409 1.79881 D17 1.83107 0.00003 0.02087 -0.00027 0.02076 1.85183 D18 -1.31068 -0.00001 0.01731 -0.00055 0.01702 -1.29366 D19 -3.13670 -0.00001 -0.00182 -0.00007 -0.00200 -3.13870 D20 0.00474 -0.00005 -0.00538 -0.00035 -0.00574 -0.00100 D21 0.00307 -0.00005 -0.00462 -0.00003 -0.00465 -0.00158 D22 -3.13868 -0.00009 -0.00818 -0.00031 -0.00839 3.13611 D23 -3.06196 0.00008 0.01810 0.00284 0.02083 -3.04113 D24 0.08415 0.00005 0.01551 0.00289 0.01837 0.10252 D25 0.07948 0.00004 0.01473 0.00258 0.01729 0.09677 D26 -3.05759 0.00001 0.01214 0.00262 0.01483 -3.04276 D27 1.23502 -0.00002 -0.03148 -0.00225 -0.03416 1.20085 D28 -0.00516 0.00005 0.00499 0.00033 0.00545 0.00029 D29 3.13451 0.00011 0.00699 0.00011 0.00704 3.14155 D30 -1.90180 -0.00004 -0.03422 -0.00220 -0.03676 -1.93856 D31 3.14121 0.00003 0.00225 0.00038 0.00285 -3.13912 D32 -0.00230 0.00009 0.00426 0.00016 0.00444 0.00214 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.096686 0.001800 NO RMS Displacement 0.025817 0.001200 NO Predicted change in Energy=-6.867275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474073 -0.672264 -0.369883 2 1 0 -3.296099 -1.273263 -0.006732 3 1 0 -1.656524 -1.262686 -0.764656 4 6 0 -2.464259 0.654783 -0.337900 5 1 0 -1.638808 1.251791 -0.705459 6 1 0 -3.277591 1.249560 0.054016 7 6 0 0.914164 1.510680 0.532634 8 1 0 0.176982 1.126246 1.224498 9 1 0 0.929434 2.589635 0.483463 10 6 0 1.729855 0.737064 -0.187745 11 1 0 2.458895 1.184053 -0.870771 12 6 0 1.753950 -0.730807 -0.152955 13 1 0 2.559216 -1.182820 -0.740286 14 6 0 0.891959 -1.498688 0.518005 15 1 0 0.076341 -1.108927 1.112410 16 1 0 0.941700 -2.577715 0.519624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.082973 1.806313 0.000000 4 C 1.327469 2.125793 2.123969 0.000000 5 H 2.124210 3.100118 2.515236 1.082999 0.000000 6 H 2.125733 2.523623 3.099914 1.081142 1.806217 7 C 4.130367 5.076177 3.997870 3.592232 2.849134 8 H 3.578377 4.397257 3.609083 3.104757 2.652845 9 H 4.790829 5.746077 4.804723 3.991921 3.130372 10 C 4.437611 5.416124 3.974845 4.197607 3.446862 11 H 5.294429 6.317035 4.788995 4.980113 4.101596 12 C 4.233990 5.081205 3.505483 4.443799 3.968219 13 H 5.072659 5.901779 4.216567 5.364140 4.853035 14 C 3.577918 4.226819 2.862810 4.078506 3.932783 15 H 2.982026 3.557083 2.559266 3.415951 3.437932 16 H 4.011169 4.465153 3.182679 4.773358 4.777548 6 7 8 9 10 6 H 0.000000 7 C 4.227064 0.000000 8 H 3.649563 1.081620 0.000000 9 H 4.436134 1.080183 1.804667 0.000000 10 C 5.039406 1.335207 2.134785 2.126785 0.000000 11 H 5.810921 2.112445 3.098487 2.479690 1.094452 12 C 5.411201 2.489886 2.798723 3.479969 1.468481 13 H 6.373045 3.403155 3.855801 4.287793 2.163122 14 C 5.015307 3.009486 2.810802 4.088641 2.489727 15 H 4.234563 2.810770 2.240244 3.847428 2.798605 16 H 5.715527 4.088509 3.847203 5.167491 3.479845 11 12 13 14 15 11 H 0.000000 12 C 2.163075 0.000000 13 H 2.372589 1.094407 0.000000 14 C 3.403100 1.335238 2.112538 0.000000 15 H 3.855817 2.135063 3.098808 1.081879 0.000000 16 H 4.287888 2.126778 2.479811 1.080174 1.804877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.487381 -0.656125 -0.176759 2 1 0 -3.281793 -1.250326 0.252938 3 1 0 -1.707989 -1.253371 -0.633572 4 6 0 -2.466096 0.670906 -0.150172 5 1 0 -1.668649 1.261079 -0.584523 6 1 0 -3.241483 1.272469 0.303441 7 6 0 0.976778 1.505639 0.444783 8 1 0 0.294662 1.128340 1.194628 9 1 0 0.995343 2.584316 0.390885 10 6 0 1.727064 0.724290 -0.335821 11 1 0 2.402192 1.164224 -1.076418 12 6 0 1.743966 -0.743608 -0.298080 13 1 0 2.496660 -1.202911 -0.946324 14 6 0 0.933188 -1.503530 0.442200 15 1 0 0.170321 -1.106385 1.098533 16 1 0 0.975624 -2.582870 0.443506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3290014 1.7046929 1.3101011 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2361387998 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000221 0.001169 0.000432 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712260715030E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0034 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 0.000137392 0.000147913 0.000023520 2 1 -0.000048272 -0.000034353 0.000018704 3 1 -0.000109083 -0.000006771 -0.000061777 4 6 0.000028128 -0.000115420 -0.000124717 5 1 0.000017827 -0.000038713 0.000091493 6 1 -0.000044447 0.000030977 0.000027019 7 6 -0.000000867 0.000122969 0.000141012 8 1 0.000049454 0.000011274 -0.000011054 9 1 -0.000048467 0.000015418 -0.000019932 10 6 0.000008647 -0.000108960 -0.000102941 11 1 -0.000017322 0.000025735 -0.000038402 12 6 -0.000010444 0.000090367 0.000061408 13 1 0.000039665 -0.000025881 0.000023347 14 6 -0.000063806 -0.000097448 -0.000016374 15 1 0.000063839 -0.000000580 -0.000044056 16 1 -0.000002245 -0.000016527 0.000032749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147913 RMS 0.000065535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122643 RMS 0.000036770 Search for a local minimum. Step number 12 out of a maximum of 86 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 9 10 11 12 DE= -7.56D-06 DEPred=-6.87D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.0949D+00 4.3204D-01 Trust test= 1.10D+00 RLast= 1.44D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00110 0.00762 0.01044 0.01366 Eigenvalues --- 0.01512 0.01904 0.02149 0.02229 0.02331 Eigenvalues --- 0.02561 0.02991 0.03372 0.03871 0.05256 Eigenvalues --- 0.06289 0.10145 0.12551 0.13061 0.14714 Eigenvalues --- 0.14901 0.16000 0.16000 0.16014 0.16040 Eigenvalues --- 0.16203 0.17438 0.21331 0.34296 0.34394 Eigenvalues --- 0.34578 0.35244 0.35392 0.35857 0.35867 Eigenvalues --- 0.35973 0.35989 0.36588 0.39723 0.56581 Eigenvalues --- 0.58080 0.60308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.79076062D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05514 0.13782 -0.42010 0.48859 -0.26146 Iteration 1 RMS(Cart)= 0.00876050 RMS(Int)= 0.00013557 Iteration 2 RMS(Cart)= 0.00004824 RMS(Int)= 0.00013086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04301 0.00006 -0.00003 0.00016 0.00013 2.04314 R2 2.04652 -0.00004 0.00002 -0.00006 -0.00001 2.04652 R3 2.50855 -0.00010 -0.00009 -0.00002 -0.00010 2.50846 R4 5.40993 0.00003 0.00334 0.00209 0.00528 5.41520 R5 4.83631 0.00001 -0.02303 -0.00603 -0.02893 4.80739 R6 2.04657 -0.00004 0.00003 0.00002 0.00004 2.04661 R7 2.04306 0.00006 -0.00003 0.00016 0.00013 2.04319 R8 5.38408 -0.00004 0.00182 -0.00080 0.00095 5.38503 R9 5.01315 0.00003 -0.01608 -0.00202 -0.01803 4.99512 R10 2.04397 -0.00004 0.00000 -0.00006 -0.00005 2.04392 R11 2.04125 0.00002 0.00000 0.00004 0.00005 2.04129 R12 2.52318 0.00012 -0.00007 0.00031 0.00021 2.52338 R13 2.06821 0.00002 0.00001 0.00005 0.00006 2.06828 R14 2.77503 0.00004 0.00001 0.00010 0.00010 2.77512 R15 2.06813 0.00003 0.00000 0.00007 0.00007 2.06820 R16 2.52323 0.00006 -0.00007 0.00016 0.00011 2.52334 R17 2.04446 -0.00007 0.00002 -0.00019 -0.00009 2.04437 R18 2.04123 0.00002 0.00000 0.00004 0.00004 2.04128 A1 1.97509 -0.00002 0.00011 -0.00002 0.00015 1.97524 A2 2.15707 -0.00002 0.00002 0.00005 0.00013 2.15720 A3 2.15102 0.00003 -0.00013 -0.00003 -0.00027 2.15075 A4 2.15753 -0.00003 0.00279 0.00010 0.00266 2.16019 A5 1.78343 -0.00001 0.00300 0.00041 0.00363 1.78706 A6 2.15141 0.00002 -0.00010 0.00005 -0.00021 2.15120 A7 2.15692 -0.00001 0.00000 0.00000 0.00009 2.15700 A8 1.97485 -0.00001 0.00009 -0.00005 0.00012 1.97498 A9 2.19638 0.00005 0.00454 0.00164 0.00598 2.20236 A10 1.82213 0.00006 0.00456 0.00163 0.00617 1.82830 A11 1.65454 -0.00001 0.00061 -0.00059 0.00002 1.65456 A12 1.83414 -0.00006 0.00753 0.00103 0.00836 1.84250 A13 1.97553 -0.00001 0.00012 0.00000 0.00010 1.97563 A14 2.15982 -0.00004 0.00003 -0.00013 -0.00006 2.15976 A15 2.14783 0.00005 -0.00015 0.00013 -0.00005 2.14779 A16 2.10251 -0.00002 -0.00009 -0.00014 -0.00012 2.10240 A17 2.18511 0.00000 0.00014 0.00013 0.00006 2.18517 A18 1.99555 0.00002 -0.00006 0.00000 0.00006 1.99561 A19 1.99567 0.00000 -0.00005 -0.00006 -0.00002 1.99565 A20 2.18482 0.00004 0.00013 0.00023 0.00018 2.18500 A21 2.10269 -0.00004 -0.00007 -0.00017 -0.00015 2.10253 A22 1.87773 -0.00003 0.00939 0.00247 0.01164 1.88937 A23 1.69513 0.00002 0.00214 0.00073 0.00272 1.69786 A24 2.15987 -0.00004 -0.00001 -0.00034 -0.00013 2.15974 A25 2.14779 0.00004 -0.00011 0.00039 0.00004 2.14782 A26 1.97553 0.00000 0.00012 -0.00005 0.00009 1.97562 D1 -1.92111 -0.00001 -0.00403 -0.00136 -0.00524 -1.92635 D2 -1.81679 -0.00002 -0.00399 -0.00155 -0.00577 -1.82257 D3 1.22131 0.00001 -0.00378 -0.00156 -0.00518 1.21612 D4 1.32562 0.00000 -0.00373 -0.00175 -0.00571 1.31991 D5 -3.13887 -0.00002 0.00038 -0.00003 0.00029 -3.13858 D6 -0.00012 -0.00001 0.00001 -0.00001 -0.00002 -0.00014 D7 0.00181 -0.00004 0.00009 0.00019 0.00022 0.00204 D8 3.14056 -0.00003 -0.00027 0.00021 -0.00008 3.14048 D9 -1.81212 0.00003 0.00356 0.00139 0.00540 -1.80671 D10 2.23622 -0.00002 -0.00021 -0.00042 -0.00087 2.23535 D11 -1.25069 -0.00001 0.00229 -0.00033 0.00189 -1.24880 D12 -1.37048 -0.00002 0.00150 -0.00061 0.00097 -1.36951 D13 1.89348 -0.00002 0.00262 -0.00035 0.00217 1.89565 D14 1.77369 -0.00003 0.00183 -0.00063 0.00125 1.77494 D15 -2.28297 -0.00001 -0.00195 -0.00084 -0.00279 -2.28576 D16 1.79881 -0.00004 -0.00396 -0.00106 -0.00530 1.79351 D17 1.85183 0.00000 0.00550 0.00021 0.00581 1.85764 D18 -1.29366 0.00000 0.00497 0.00018 0.00530 -1.28836 D19 -3.13870 0.00000 -0.00020 0.00007 -0.00021 -3.13890 D20 -0.00100 0.00000 -0.00072 0.00004 -0.00072 -0.00172 D21 -0.00158 0.00003 -0.00066 0.00013 -0.00055 -0.00213 D22 3.13611 0.00003 -0.00118 0.00010 -0.00106 3.13506 D23 -3.04113 0.00005 0.00458 0.00312 0.00764 -3.03349 D24 0.10252 0.00006 0.00431 0.00337 0.00765 0.11018 D25 0.09677 0.00005 0.00408 0.00309 0.00716 0.10393 D26 -3.04276 0.00006 0.00381 0.00334 0.00717 -3.03559 D27 1.20085 -0.00003 -0.00889 -0.00343 -0.01257 1.18828 D28 0.00029 0.00000 0.00066 -0.00014 0.00060 0.00089 D29 3.14155 0.00000 0.00094 -0.00020 0.00073 -3.14091 D30 -1.93856 -0.00002 -0.00918 -0.00317 -0.01256 -1.95111 D31 -3.13912 0.00002 0.00038 0.00012 0.00062 -3.13851 D32 0.00214 0.00002 0.00065 0.00007 0.00075 0.00288 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.033491 0.001800 NO RMS Displacement 0.008747 0.001200 NO Predicted change in Energy=-7.416279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480901 -0.672606 -0.367339 2 1 0 -3.304002 -1.273560 -0.006346 3 1 0 -1.663421 -1.262905 -0.762432 4 6 0 -2.469654 0.654313 -0.332733 5 1 0 -1.643096 1.250956 -0.698452 6 1 0 -3.282798 1.249337 0.059392 7 6 0 0.915991 1.511346 0.527803 8 1 0 0.175247 1.127383 1.216073 9 1 0 0.931047 2.590267 0.477307 10 6 0 1.736291 0.737158 -0.186908 11 1 0 2.468690 1.183758 -0.866643 12 6 0 1.761829 -0.730667 -0.149219 13 1 0 2.575174 -1.182644 -0.725410 14 6 0 0.892366 -1.498731 0.511937 15 1 0 0.068392 -1.109081 1.094687 16 1 0 0.943985 -2.577683 0.516545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081183 0.000000 3 H 1.082970 1.806457 0.000000 4 C 1.327418 2.125879 2.123766 0.000000 5 H 2.124063 3.100129 2.514757 1.083019 0.000000 6 H 2.125795 2.523842 3.099861 1.081212 1.806365 7 C 4.136399 5.084226 4.001817 3.596890 2.849636 8 H 3.578027 4.400456 3.606752 3.101306 2.643302 9 H 4.795952 5.753148 4.807822 3.996104 3.130875 10 C 4.450247 5.429562 3.986167 4.209288 3.456287 11 H 5.309787 6.332653 4.803266 4.995259 4.115773 12 C 4.248730 5.096841 3.520177 4.456153 3.977688 13 H 5.094335 5.923684 4.239517 5.383205 4.870004 14 C 3.582532 4.234244 2.865602 4.080716 3.931207 15 H 2.971013 3.551389 2.543959 3.404227 3.422617 16 H 4.017513 4.474321 3.187944 4.777029 4.777832 6 7 8 9 10 6 H 0.000000 7 C 4.232952 0.000000 8 H 3.648405 1.081594 0.000000 9 H 4.441761 1.080207 1.804726 0.000000 10 C 5.051163 1.335317 2.134828 2.126879 0.000000 11 H 5.825930 2.112503 3.098510 2.479681 1.094486 12 C 5.423302 2.490065 2.798860 3.480135 1.468531 13 H 6.391110 3.403089 3.855546 4.287720 2.163180 14 C 5.018832 3.010211 2.811857 4.089327 2.489938 15 H 4.226635 2.811836 2.242303 3.848442 2.798745 16 H 5.720207 4.089141 3.848092 5.168115 3.480053 11 12 13 14 15 11 H 0.000000 12 C 2.163186 0.000000 13 H 2.373003 1.094445 0.000000 14 C 3.403090 1.335295 2.112530 0.000000 15 H 3.855562 2.135001 3.098730 1.081831 0.000000 16 H 4.287933 2.126870 2.479791 1.080196 1.804912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.494445 -0.655596 -0.177153 2 1 0 -3.290909 -1.249371 0.249498 3 1 0 -1.714708 -1.253099 -0.633034 4 6 0 -2.471106 0.671305 -0.148355 5 1 0 -1.671597 1.260729 -0.579974 6 1 0 -3.246720 1.273491 0.304209 7 6 0 0.977634 1.506046 0.440722 8 1 0 0.290501 1.129651 1.186389 9 1 0 0.996331 2.584667 0.385284 10 6 0 1.733789 0.723660 -0.333342 11 1 0 2.413718 1.162777 -1.070072 12 6 0 1.751797 -0.744191 -0.292443 13 1 0 2.514176 -1.203900 -0.929040 14 6 0 0.931492 -1.503810 0.437689 15 1 0 0.158589 -1.106328 1.081884 16 1 0 0.975660 -2.583094 0.442149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3381005 1.6972207 1.3046837 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1862564807 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000358 0.000166 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712248935759E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0034 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 0.000122120 0.000075031 0.000035380 2 1 -0.000018500 -0.000013846 0.000008927 3 1 -0.000127003 -0.000036855 -0.000074177 4 6 0.000005094 -0.000034005 -0.000126944 5 1 0.000004681 -0.000021039 0.000098547 6 1 -0.000015168 0.000012980 0.000017111 7 6 0.000102125 0.000025340 0.000064910 8 1 0.000055945 0.000009197 0.000008040 9 1 -0.000061619 -0.000004316 -0.000035268 10 6 -0.000079765 -0.000054586 -0.000032941 11 1 -0.000027082 0.000006699 -0.000025961 12 6 -0.000045878 0.000063662 0.000082626 13 1 0.000037065 -0.000008100 0.000038002 14 6 0.000011208 -0.000027664 -0.000060675 15 1 0.000047976 0.000006326 -0.000011068 16 1 -0.000011201 0.000001174 0.000013491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127003 RMS 0.000052496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065372 RMS 0.000028413 Search for a local minimum. Step number 13 out of a maximum of 86 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 9 10 11 12 13 DE= -1.18D-06 DEPred=-7.42D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.0949D+00 1.4375D-01 Trust test= 1.59D+00 RLast= 4.79D-02 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00102 0.00703 0.00848 0.01376 Eigenvalues --- 0.01481 0.01831 0.02151 0.02229 0.02318 Eigenvalues --- 0.02621 0.02989 0.03445 0.03843 0.04773 Eigenvalues --- 0.06270 0.09938 0.12501 0.12847 0.14712 Eigenvalues --- 0.14895 0.15990 0.16000 0.16005 0.16019 Eigenvalues --- 0.16113 0.17646 0.21222 0.34296 0.34411 Eigenvalues --- 0.34584 0.35198 0.35350 0.35867 0.35896 Eigenvalues --- 0.35973 0.36260 0.36731 0.38753 0.56639 Eigenvalues --- 0.60208 0.62675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.01733350D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39834 -1.39291 0.03185 -0.15579 0.11852 Iteration 1 RMS(Cart)= 0.01579014 RMS(Int)= 0.00011690 Iteration 2 RMS(Cart)= 0.00014905 RMS(Int)= 0.00002161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 0.00002 0.00018 0.00012 0.00030 2.04344 R2 2.04652 -0.00004 -0.00005 -0.00010 -0.00015 2.04637 R3 2.50846 -0.00004 -0.00017 0.00005 -0.00011 2.50835 R4 5.41520 0.00003 0.01125 0.00878 0.02002 5.43522 R5 4.80739 0.00002 -0.02886 -0.01291 -0.04175 4.76564 R6 2.04661 -0.00005 0.00001 -0.00004 -0.00002 2.04659 R7 2.04319 0.00002 0.00018 0.00013 0.00031 2.04350 R8 5.38503 -0.00004 0.00541 0.00240 0.00783 5.39286 R9 4.99512 0.00004 -0.01610 -0.00357 -0.01969 4.97543 R10 2.04392 -0.00003 -0.00010 -0.00007 -0.00018 2.04374 R11 2.04129 0.00000 0.00007 -0.00003 0.00004 2.04134 R12 2.52338 -0.00003 0.00028 -0.00012 0.00015 2.52354 R13 2.06828 0.00000 0.00012 -0.00002 0.00010 2.06838 R14 2.77512 -0.00002 0.00012 -0.00024 -0.00013 2.77499 R15 2.06820 0.00001 0.00014 0.00003 0.00017 2.06837 R16 2.52334 -0.00003 0.00014 -0.00011 0.00002 2.52336 R17 2.04437 -0.00004 -0.00016 -0.00013 -0.00029 2.04408 R18 2.04128 0.00000 0.00007 -0.00003 0.00004 2.04132 A1 1.97524 -0.00001 0.00026 -0.00012 0.00011 1.97535 A2 2.15720 -0.00001 0.00018 -0.00007 0.00009 2.15728 A3 2.15075 0.00003 -0.00044 0.00019 -0.00020 2.15055 A4 2.16019 -0.00005 0.00250 0.00068 0.00319 2.16337 A5 1.78706 -0.00004 0.00429 0.00181 0.00612 1.79319 A6 2.15120 0.00001 -0.00035 0.00027 -0.00003 2.15118 A7 2.15700 0.00000 0.00013 -0.00011 -0.00001 2.15699 A8 1.97498 0.00000 0.00022 -0.00016 0.00004 1.97501 A9 2.20236 0.00004 0.00663 0.00414 0.01079 2.21315 A10 1.82830 0.00005 0.00727 0.00445 0.01170 1.84000 A11 1.65456 -0.00004 0.00090 -0.00147 -0.00053 1.65403 A12 1.84250 -0.00004 0.00869 0.00408 0.01280 1.85530 A13 1.97563 -0.00001 0.00021 0.00010 0.00031 1.97595 A14 2.15976 -0.00003 -0.00006 -0.00011 -0.00018 2.15957 A15 2.14779 0.00004 -0.00015 0.00000 -0.00014 2.14765 A16 2.10240 -0.00001 -0.00026 -0.00009 -0.00036 2.10204 A17 2.18517 0.00001 0.00025 0.00006 0.00034 2.18551 A18 1.99561 0.00001 0.00001 0.00002 0.00002 1.99563 A19 1.99565 -0.00001 -0.00011 -0.00006 -0.00018 1.99547 A20 2.18500 0.00004 0.00043 0.00013 0.00058 2.18559 A21 2.10253 -0.00002 -0.00031 -0.00007 -0.00040 2.10213 A22 1.88937 -0.00001 0.01266 0.00733 0.02001 1.90938 A23 1.69786 0.00000 0.00415 0.00140 0.00554 1.70340 A24 2.15974 -0.00003 -0.00017 -0.00027 -0.00045 2.15929 A25 2.14782 0.00003 -0.00002 0.00027 0.00024 2.14806 A26 1.97562 0.00000 0.00019 0.00000 0.00021 1.97583 D1 -1.92635 -0.00002 -0.00578 -0.00444 -0.01025 -1.93660 D2 -1.82257 -0.00002 -0.00671 -0.00471 -0.01139 -1.83395 D3 1.21612 -0.00001 -0.00566 -0.00458 -0.01027 1.20585 D4 1.31991 -0.00001 -0.00659 -0.00485 -0.01141 1.30850 D5 -3.13858 -0.00003 0.00041 0.00004 0.00045 -3.13813 D6 -0.00014 -0.00001 -0.00002 0.00003 0.00001 -0.00013 D7 0.00204 -0.00004 0.00028 0.00019 0.00047 0.00251 D8 3.14048 -0.00002 -0.00016 0.00019 0.00003 3.14051 D9 -1.80671 0.00003 0.00644 0.00424 0.01063 -1.79608 D10 2.23535 0.00000 -0.00154 0.00009 -0.00147 2.23388 D11 -1.24880 0.00000 0.00144 0.00060 0.00207 -1.24673 D12 -1.36951 -0.00001 0.00053 -0.00009 0.00042 -1.36910 D13 1.89565 -0.00002 0.00184 0.00061 0.00247 1.89812 D14 1.77494 -0.00003 0.00093 -0.00008 0.00081 1.77575 D15 -2.28576 -0.00002 -0.00302 -0.00254 -0.00556 -2.29132 D16 1.79351 -0.00004 -0.00608 -0.00321 -0.00921 1.78430 D17 1.85764 -0.00001 0.00660 0.00155 0.00814 1.86578 D18 -1.28836 -0.00002 0.00556 0.00128 0.00683 -1.28153 D19 -3.13890 0.00001 -0.00059 0.00063 0.00006 -3.13884 D20 -0.00172 0.00000 -0.00163 0.00036 -0.00125 -0.00297 D21 -0.00213 0.00004 -0.00125 0.00033 -0.00090 -0.00303 D22 3.13506 0.00004 -0.00229 0.00006 -0.00222 3.13284 D23 -3.03349 0.00006 0.00972 0.00728 0.01701 -3.01648 D24 0.11018 0.00007 0.00935 0.00750 0.01686 0.12704 D25 0.10393 0.00005 0.00874 0.00702 0.01577 0.11970 D26 -3.03559 0.00006 0.00837 0.00724 0.01562 -3.01997 D27 1.18828 -0.00002 -0.01456 -0.00864 -0.02321 1.16507 D28 0.00089 0.00000 0.00147 -0.00043 0.00106 0.00195 D29 -3.14091 0.00000 0.00189 -0.00047 0.00142 -3.13949 D30 -1.95111 -0.00001 -0.01495 -0.00840 -0.02337 -1.97448 D31 -3.13851 0.00001 0.00108 -0.00020 0.00090 -3.13760 D32 0.00288 0.00001 0.00150 -0.00023 0.00126 0.00414 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.059599 0.001800 NO RMS Displacement 0.015756 0.001200 NO Predicted change in Energy=-1.759114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495319 -0.673305 -0.364462 2 1 0 -3.320733 -1.273636 -0.007256 3 1 0 -1.678848 -1.263995 -0.760838 4 6 0 -2.480387 0.653359 -0.324167 5 1 0 -1.651763 1.249205 -0.686456 6 1 0 -3.292572 1.249076 0.069339 7 6 0 0.920830 1.512779 0.520333 8 1 0 0.176103 1.129951 1.204779 9 1 0 0.935159 2.591573 0.466543 10 6 0 1.747360 0.737302 -0.185906 11 1 0 2.483646 1.183018 -0.862097 12 6 0 1.776413 -0.730211 -0.141885 13 1 0 2.604368 -1.181746 -0.697414 14 6 0 0.894639 -1.499042 0.501867 15 1 0 0.055842 -1.109920 1.063149 16 1 0 0.950403 -2.577764 0.512734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081343 0.000000 3 H 1.082891 1.806589 0.000000 4 C 1.327360 2.126012 2.123533 0.000000 5 H 2.123985 3.100242 2.514446 1.083006 0.000000 6 H 2.125875 2.524032 3.099810 1.081374 1.806510 7 C 4.151132 5.102285 4.013750 3.608332 2.853777 8 H 3.584793 4.412949 3.610466 3.101895 2.632885 9 H 4.808136 5.768617 4.817146 4.005977 3.134250 10 C 4.474597 5.455397 4.009318 4.230840 3.473706 11 H 5.337009 6.360560 4.829542 5.021108 4.139667 12 C 4.277905 5.127800 3.550613 4.479714 3.995878 13 H 5.135773 5.965868 4.284474 5.418639 4.901458 14 C 3.595021 4.251985 2.876196 4.087293 3.930539 15 H 2.955863 3.545960 2.521867 3.386186 3.397426 16 H 4.033539 4.495969 3.203269 4.786531 4.780692 6 7 8 9 10 6 H 0.000000 7 C 4.245667 0.000000 8 H 3.651728 1.081500 0.000000 9 H 4.453513 1.080229 1.804854 0.000000 10 C 5.072275 1.335398 2.134720 2.126895 0.000000 11 H 5.851208 2.112403 3.098314 2.479339 1.094539 12 C 5.445806 2.490293 2.799054 3.480250 1.468460 13 H 6.424227 3.402597 3.854705 4.287072 2.163064 14 C 5.027123 3.011991 2.814602 4.090967 2.490260 15 H 4.214783 2.814499 2.247564 3.850998 2.798857 16 H 5.730980 4.090657 3.850405 5.169566 3.480359 11 12 13 14 15 11 H 0.000000 12 C 2.163176 0.000000 13 H 2.373563 1.094534 0.000000 14 C 3.402762 1.335306 2.112374 0.000000 15 H 3.854655 2.134631 3.098342 1.081680 0.000000 16 H 4.287712 2.127033 2.479703 1.080218 1.804927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.509534 -0.654573 -0.178006 2 1 0 -3.309837 -1.246979 0.243743 3 1 0 -1.730404 -1.253206 -0.633250 4 6 0 -2.481250 0.672060 -0.144402 5 1 0 -1.678170 1.259938 -0.571445 6 1 0 -3.256287 1.275675 0.307633 7 6 0 0.981194 1.506963 0.433944 8 1 0 0.288069 1.132542 1.174910 9 1 0 0.999751 2.585412 0.374800 10 6 0 1.745206 0.722388 -0.330266 11 1 0 2.431035 1.159791 -1.062613 12 6 0 1.766133 -0.745149 -0.282589 13 1 0 2.545616 -1.205280 -0.897967 14 6 0 0.930253 -1.504595 0.429865 15 1 0 0.139915 -1.106767 1.052063 16 1 0 0.978298 -2.583687 0.440850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3521987 1.6818498 1.2939227 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0754879169 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000449 0.000318 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712218504172E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0034 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 0.000071227 -0.000008139 0.000079799 2 1 0.000041169 0.000030083 -0.000013315 3 1 -0.000127981 -0.000084989 -0.000108039 4 6 -0.000063537 0.000073359 -0.000112147 5 1 0.000007035 -0.000005745 0.000105682 6 1 0.000042630 -0.000025771 -0.000008214 7 6 0.000207012 -0.000087398 0.000021698 8 1 0.000036093 0.000008819 0.000050638 9 1 -0.000099810 -0.000022672 -0.000061393 10 6 -0.000136765 0.000075956 0.000009550 11 1 -0.000032792 -0.000020566 -0.000031975 12 6 0.000003243 -0.000057278 0.000060603 13 1 0.000036181 0.000017686 0.000050384 14 6 0.000070646 0.000063961 -0.000075391 15 1 -0.000029971 0.000018410 0.000060660 16 1 -0.000024380 0.000024285 -0.000028541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207012 RMS 0.000066833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139677 RMS 0.000038084 Search for a local minimum. Step number 14 out of a maximum of 86 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 10 11 12 13 14 DE= -3.04D-06 DEPred=-1.76D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 1.0949D+00 2.4149D-01 Trust test= 1.73D+00 RLast= 8.05D-02 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00090 0.00490 0.00785 0.01372 Eigenvalues --- 0.01433 0.01797 0.02151 0.02211 0.02303 Eigenvalues --- 0.02584 0.02988 0.03383 0.03821 0.04370 Eigenvalues --- 0.06489 0.09768 0.12433 0.12952 0.14878 Eigenvalues --- 0.14943 0.15986 0.16000 0.16004 0.16018 Eigenvalues --- 0.16236 0.18442 0.21209 0.34294 0.34421 Eigenvalues --- 0.34597 0.35214 0.35565 0.35867 0.35934 Eigenvalues --- 0.35975 0.36215 0.37937 0.39545 0.56705 Eigenvalues --- 0.60399 0.66493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.51366090D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.16415 0.69819 -1.84369 -0.06372 0.04508 Iteration 1 RMS(Cart)= 0.04784038 RMS(Int)= 0.00123442 Iteration 2 RMS(Cart)= 0.00140284 RMS(Int)= 0.00061009 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00061009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04344 -0.00005 0.00064 0.00030 0.00094 2.04439 R2 2.04637 -0.00002 -0.00022 -0.00035 -0.00037 2.04600 R3 2.50835 0.00002 -0.00030 -0.00002 -0.00016 2.50819 R4 5.43522 0.00003 0.03316 0.02799 0.05999 5.49521 R5 4.76564 0.00003 -0.09841 -0.02875 -0.12601 4.63962 R6 2.04659 -0.00006 0.00001 -0.00024 -0.00027 2.04632 R7 2.04350 -0.00005 0.00065 0.00032 0.00096 2.04446 R8 5.39286 -0.00005 0.01109 0.00960 0.02047 5.41332 R9 4.97543 0.00005 -0.05352 -0.00319 -0.05647 4.91896 R10 2.04374 0.00001 -0.00031 -0.00017 -0.00053 2.04321 R11 2.04134 -0.00002 0.00014 -0.00003 0.00011 2.04144 R12 2.52354 -0.00014 0.00057 -0.00016 0.00019 2.52373 R13 2.06838 -0.00001 0.00025 0.00007 0.00032 2.06870 R14 2.77499 -0.00002 0.00000 -0.00038 -0.00053 2.77446 R15 2.06837 -0.00001 0.00034 0.00019 0.00053 2.06890 R16 2.52336 -0.00006 0.00024 -0.00014 0.00012 2.52349 R17 2.04408 0.00005 -0.00051 -0.00019 -0.00007 2.04401 R18 2.04132 -0.00003 0.00013 -0.00006 0.00007 2.04139 A1 1.97535 -0.00001 0.00035 -0.00025 0.00014 1.97549 A2 2.15728 -0.00001 0.00031 -0.00022 0.00012 2.15741 A3 2.15055 0.00003 -0.00066 0.00047 -0.00026 2.15029 A4 2.16337 -0.00008 0.00821 0.00081 0.00810 2.17148 A5 1.79319 -0.00008 0.01348 0.00451 0.01930 1.81249 A6 2.15118 0.00000 -0.00034 0.00062 -0.00002 2.15115 A7 2.15699 0.00000 0.00012 -0.00029 -0.00002 2.15697 A8 1.97501 0.00000 0.00022 -0.00033 0.00004 1.97505 A9 2.21315 0.00004 0.02300 0.01058 0.03294 2.24609 A10 1.84000 0.00003 0.02446 0.01166 0.03583 1.87583 A11 1.65403 -0.00008 -0.00078 -0.00355 -0.00408 1.64995 A12 1.85530 0.00000 0.02936 0.00911 0.03776 1.89305 A13 1.97595 -0.00002 0.00054 0.00025 0.00071 1.97665 A14 2.15957 -0.00001 -0.00032 -0.00012 -0.00043 2.15914 A15 2.14765 0.00003 -0.00022 -0.00014 -0.00029 2.14737 A16 2.10204 0.00002 -0.00064 -0.00021 -0.00039 2.10164 A17 2.18551 -0.00001 0.00048 0.00016 -0.00028 2.18523 A18 1.99563 -0.00001 0.00015 0.00004 0.00065 1.99628 A19 1.99547 -0.00001 -0.00024 -0.00013 0.00001 1.99547 A20 2.18559 -0.00001 0.00100 0.00034 0.00057 2.18616 A21 2.10213 0.00002 -0.00076 -0.00021 -0.00058 2.10155 A22 1.90938 0.00002 0.04358 0.01821 0.06082 1.97020 A23 1.70340 -0.00003 0.01110 0.00436 0.01457 1.71797 A24 2.15929 0.00003 -0.00075 -0.00031 0.00010 2.15939 A25 2.14806 -0.00001 0.00035 0.00026 -0.00076 2.14730 A26 1.97583 -0.00001 0.00040 0.00005 0.00066 1.97649 D1 -1.93660 -0.00003 -0.02116 -0.01146 -0.03202 -1.96862 D2 -1.83395 -0.00002 -0.02345 -0.01233 -0.03680 -1.87076 D3 1.20585 -0.00002 -0.02111 -0.01177 -0.03222 1.17364 D4 1.30850 -0.00002 -0.02340 -0.01264 -0.03700 1.27150 D5 -3.13813 -0.00004 0.00099 0.00008 0.00080 -3.13733 D6 -0.00013 -0.00001 -0.00003 0.00004 -0.00011 -0.00024 D7 0.00251 -0.00005 0.00094 0.00041 0.00102 0.00353 D8 3.14051 -0.00001 -0.00009 0.00038 0.00011 3.14062 D9 -1.79608 -0.00001 0.02201 0.01116 0.03494 -1.76114 D10 2.23388 0.00001 -0.00320 0.00007 -0.00439 2.22949 D11 -1.24673 0.00001 0.00565 0.00046 0.00598 -1.24075 D12 -1.36910 0.00001 0.00211 -0.00124 0.00094 -1.36816 D13 1.89812 -0.00002 0.00658 0.00049 0.00680 1.90493 D14 1.77575 -0.00002 0.00304 -0.00121 0.00177 1.77752 D15 -2.29132 -0.00002 -0.01144 -0.00638 -0.01787 -2.30919 D16 1.78430 -0.00001 -0.02006 -0.00763 -0.02839 1.75591 D17 1.86578 -0.00004 0.01942 0.00286 0.02267 1.88845 D18 -1.28153 -0.00004 0.01706 0.00198 0.01964 -1.26189 D19 -3.13884 0.00001 -0.00025 0.00126 0.00071 -3.13814 D20 -0.00297 0.00001 -0.00261 0.00038 -0.00232 -0.00529 D21 -0.00303 0.00006 -0.00191 0.00051 -0.00141 -0.00445 D22 3.13284 0.00006 -0.00426 -0.00037 -0.00444 3.12840 D23 -3.01648 0.00006 0.03329 0.02046 0.05352 -2.96296 D24 0.12704 0.00008 0.03323 0.02090 0.05405 0.18109 D25 0.11970 0.00006 0.03106 0.01963 0.05065 0.17035 D26 -3.01997 0.00007 0.03100 0.02007 0.05118 -2.96879 D27 1.16507 0.00000 -0.04909 -0.02267 -0.07317 1.09190 D28 0.00195 -0.00001 0.00219 -0.00050 0.00245 0.00440 D29 -3.13949 -0.00002 0.00277 -0.00086 0.00184 -3.13765 D30 -1.97448 0.00002 -0.04915 -0.02221 -0.07262 -2.04710 D31 -3.13760 0.00000 0.00213 -0.00004 0.00301 -3.13460 D32 0.00414 -0.00001 0.00271 -0.00039 0.00240 0.00654 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.187463 0.001800 NO RMS Displacement 0.047534 0.001200 NO Predicted change in Energy=-4.751285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537633 -0.675448 -0.355978 2 1 0 -3.370349 -1.273257 -0.010156 3 1 0 -1.724835 -1.267953 -0.756639 4 6 0 -2.510732 0.650281 -0.297851 5 1 0 -1.675545 1.243193 -0.649300 6 1 0 -3.319538 1.248410 0.100327 7 6 0 0.935098 1.516281 0.497846 8 1 0 0.180485 1.136439 1.172619 9 1 0 0.944835 2.594531 0.432297 10 6 0 1.779911 0.737823 -0.183224 11 1 0 2.526255 1.180743 -0.850443 12 6 0 1.819275 -0.728388 -0.118227 13 1 0 2.688882 -1.178450 -0.607972 14 6 0 0.901251 -1.498811 0.470754 15 1 0 0.019652 -1.112157 0.963947 16 1 0 0.968130 -2.576592 0.500262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081842 0.000000 3 H 1.082697 1.806926 0.000000 4 C 1.327275 2.126431 2.123144 0.000000 5 H 2.123774 3.100546 2.513922 1.082866 0.000000 6 H 2.126222 2.524598 3.099928 1.081884 1.806844 7 C 4.194348 5.155236 4.049806 3.640993 2.864607 8 H 3.606620 4.451293 3.624000 3.105041 2.603004 9 H 4.841666 5.811743 4.843499 4.031646 3.140439 10 C 4.546248 5.531688 4.078625 4.293066 3.523180 11 H 5.415986 6.441905 4.906799 5.094898 4.207075 12 C 4.363711 5.219268 3.641348 4.547742 4.047584 13 H 5.256708 6.089389 4.417127 5.520545 4.991421 14 C 3.631437 4.304499 2.907940 4.104994 3.925937 15 H 2.910778 3.530855 2.455183 3.331842 3.320231 16 H 4.078954 4.558685 3.247213 4.811670 4.785526 6 7 8 9 10 6 H 0.000000 7 C 4.281554 0.000000 8 H 3.662309 1.081221 0.000000 9 H 4.484097 1.080285 1.805088 0.000000 10 C 5.132785 1.335501 2.134331 2.126871 0.000000 11 H 5.922993 2.112404 3.097965 2.478933 1.094710 12 C 5.510254 2.489951 2.798125 3.479873 1.468179 13 H 6.518624 3.400025 3.849841 4.284769 2.163040 14 C 5.049703 3.015404 2.820756 4.093755 2.490435 15 H 4.179511 2.822052 2.263978 3.857221 2.799454 16 H 5.759747 4.093006 3.854744 5.171622 3.480156 11 12 13 14 15 11 H 0.000000 12 C 2.163503 0.000000 13 H 2.377190 1.094816 0.000000 14 C 3.400914 1.335372 2.112323 0.000000 15 H 3.851294 2.134718 3.098405 1.081645 0.000000 16 H 4.285992 2.126695 2.478703 1.080257 1.805321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.554134 -0.651289 -0.180098 2 1 0 -3.366068 -1.238864 0.227211 3 1 0 -1.777751 -1.254006 -0.634185 4 6 0 -2.510041 0.674356 -0.131279 5 1 0 -1.696089 1.256982 -0.544349 6 1 0 -3.282562 1.282645 0.320017 7 6 0 0.992007 1.508694 0.413125 8 1 0 0.283495 1.139832 1.141817 9 1 0 1.007745 2.586464 0.341154 10 6 0 1.778565 0.718374 -0.321914 11 1 0 2.479991 1.150430 -1.042829 12 6 0 1.807919 -0.747839 -0.251857 13 1 0 2.636048 -1.209130 -0.799611 14 6 0 0.926454 -1.505987 0.404993 15 1 0 0.085982 -1.107960 0.957385 16 1 0 0.984580 -2.584245 0.435574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979274 1.6381363 1.2635279 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7659913732 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000472 0.001172 0.000982 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712136091544E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0034 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 -0.000106125 -0.000162825 0.000218988 2 1 0.000221709 0.000166789 -0.000087991 3 1 -0.000146410 -0.000184097 -0.000200302 4 6 -0.000281048 0.000248709 -0.000038889 5 1 0.000044949 0.000059990 0.000095988 6 1 0.000218597 -0.000159909 -0.000092078 7 6 0.000415954 -0.000199483 -0.000061649 8 1 -0.000030168 -0.000000352 0.000175954 9 1 -0.000173367 -0.000060483 -0.000105375 10 6 -0.000218124 0.000414696 0.000036718 11 1 -0.000073250 -0.000118861 -0.000024229 12 6 0.000048796 -0.000398233 0.000072549 13 1 -0.000008573 0.000108520 0.000120887 14 6 0.000204112 0.000214617 -0.000188589 15 1 -0.000020800 0.000040005 0.000127561 16 1 -0.000096253 0.000030919 -0.000049541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415954 RMS 0.000169936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290946 RMS 0.000087422 Search for a local minimum. Step number 15 out of a maximum of 86 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 11 12 13 14 15 DE= -8.24D-06 DEPred=-4.75D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.0949D+00 7.4120D-01 Trust test= 1.73D+00 RLast= 2.47D-01 DXMaxT set to 7.41D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00088 0.00457 0.00764 0.01379 Eigenvalues --- 0.01428 0.01800 0.02152 0.02201 0.02363 Eigenvalues --- 0.02692 0.02980 0.03276 0.03702 0.04194 Eigenvalues --- 0.06695 0.09606 0.12489 0.12985 0.14819 Eigenvalues --- 0.14897 0.16000 0.16002 0.16013 0.16030 Eigenvalues --- 0.16428 0.18900 0.21306 0.34300 0.34398 Eigenvalues --- 0.34604 0.35025 0.35471 0.35867 0.35960 Eigenvalues --- 0.35977 0.36544 0.38625 0.43629 0.56708 Eigenvalues --- 0.60471 0.71259 Eigenvalue 1 is 4.64D-05 Eigenvector: R5 D27 D30 R4 A22 1 0.49807 0.30272 0.29918 -0.23942 -0.23888 D24 D23 D26 D25 R9 1 -0.22954 -0.22619 -0.21921 -0.21586 0.21410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.42636268D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.61094 5.55859 -0.16039 -2.66357 -0.12369 Iteration 1 RMS(Cart)= 0.03625215 RMS(Int)= 0.00106311 Iteration 2 RMS(Cart)= 0.00082152 RMS(Int)= 0.00084685 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00084685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04439 -0.00029 -0.00123 0.00112 -0.00010 2.04428 R2 2.04600 0.00004 0.00055 -0.00050 0.00032 2.04632 R3 2.50819 0.00009 -0.00013 0.00006 0.00015 2.50833 R4 5.49521 0.00004 -0.08145 0.02558 -0.05733 5.43788 R5 4.63962 0.00006 0.11421 -0.03359 0.08207 4.72169 R6 2.04632 -0.00002 0.00077 -0.00059 0.00015 2.04646 R7 2.04446 -0.00029 -0.00126 0.00115 -0.00011 2.04436 R8 5.41332 -0.00008 -0.02722 0.00750 -0.02003 5.39329 R9 4.91896 0.00008 0.03153 -0.00655 0.02532 4.94428 R10 2.04321 0.00013 0.00071 -0.00067 0.00000 2.04321 R11 2.04144 -0.00006 -0.00002 -0.00002 -0.00003 2.04141 R12 2.52373 -0.00027 0.00053 -0.00049 -0.00026 2.52347 R13 2.06870 -0.00008 -0.00036 0.00034 -0.00002 2.06868 R14 2.77446 0.00010 0.00123 -0.00134 -0.00032 2.77414 R15 2.06890 -0.00011 -0.00069 0.00062 -0.00006 2.06884 R16 2.52349 -0.00020 0.00005 0.00007 0.00016 2.52364 R17 2.04401 0.00008 -0.00090 0.00047 0.00031 2.04432 R18 2.04139 -0.00004 0.00004 -0.00020 -0.00015 2.04123 A1 1.97549 -0.00001 0.00049 -0.00042 0.00012 1.97561 A2 2.15741 -0.00003 0.00040 -0.00025 0.00019 2.15760 A3 2.15029 0.00004 -0.00089 0.00067 -0.00032 2.14997 A4 2.17148 -0.00011 -0.00322 0.00066 -0.00386 2.16761 A5 1.81249 -0.00013 -0.02087 0.00541 -0.01361 1.79887 A6 2.15115 -0.00001 -0.00080 0.00058 -0.00064 2.15051 A7 2.15697 0.00000 0.00036 -0.00017 0.00040 2.15737 A8 1.97505 0.00001 0.00044 -0.00041 0.00024 1.97529 A9 2.24609 0.00002 -0.03545 0.01104 -0.02539 2.22070 A10 1.87583 -0.00001 -0.03975 0.01214 -0.02793 1.84790 A11 1.64995 -0.00015 0.00981 -0.00401 0.00605 1.65600 A12 1.89305 0.00001 -0.03442 0.00964 -0.02577 1.86729 A13 1.97665 -0.00006 -0.00055 0.00043 -0.00018 1.97647 A14 2.15914 0.00003 0.00044 -0.00050 0.00003 2.15918 A15 2.14737 0.00003 0.00013 0.00007 0.00016 2.14753 A16 2.10164 0.00009 -0.00038 -0.00040 -0.00016 2.10148 A17 2.18523 0.00000 0.00194 -0.00066 0.00003 2.18527 A18 1.99628 -0.00009 -0.00153 0.00105 0.00014 1.99642 A19 1.99547 -0.00003 -0.00068 0.00034 0.00017 1.99564 A20 2.18616 -0.00007 0.00078 0.00009 -0.00012 2.18604 A21 2.10155 0.00010 -0.00010 -0.00044 -0.00004 2.10151 A22 1.97020 0.00007 -0.06329 0.01864 -0.04595 1.92425 A23 1.71797 -0.00010 -0.01269 0.00382 -0.01016 1.70781 A24 2.15939 0.00002 -0.00191 0.00094 0.00061 2.16000 A25 2.14730 0.00002 0.00267 -0.00125 -0.00052 2.14678 A26 1.97649 -0.00004 -0.00075 0.00031 -0.00009 1.97640 D1 -1.96862 -0.00004 0.03716 -0.01171 0.02626 -1.94236 D2 -1.87076 -0.00005 0.04467 -0.01298 0.03028 -1.84048 D3 1.17364 -0.00004 0.03781 -0.01237 0.02633 1.19996 D4 1.27150 -0.00004 0.04532 -0.01364 0.03035 1.30185 D5 -3.13733 -0.00007 0.00013 -0.00046 -0.00070 -3.13803 D6 -0.00024 -0.00001 0.00026 -0.00004 0.00006 -0.00018 D7 0.00353 -0.00008 -0.00059 0.00027 -0.00077 0.00276 D8 3.14062 -0.00002 -0.00046 0.00069 -0.00001 3.14061 D9 -1.76114 -0.00001 -0.04320 0.01272 -0.02789 -1.78903 D10 2.22949 0.00000 0.00425 0.00101 0.00338 2.23287 D11 -1.24075 0.00004 -0.00347 0.00111 -0.00260 -1.24335 D12 -1.36816 0.00001 0.00193 -0.00056 0.00155 -1.36661 D13 1.90493 -0.00002 -0.00359 0.00073 -0.00330 1.90163 D14 1.77752 -0.00004 0.00181 -0.00094 0.00085 1.77838 D15 -2.30919 -0.00004 0.02180 -0.00696 0.01492 -2.29427 D16 1.75591 0.00000 0.03045 -0.00851 0.02079 1.77670 D17 1.88845 -0.00007 -0.01643 0.00355 -0.01228 1.87617 D18 -1.26189 -0.00007 -0.01427 0.00263 -0.01075 -1.27264 D19 -3.13814 0.00003 -0.00249 0.00118 -0.00173 -3.13987 D20 -0.00529 0.00003 -0.00033 0.00027 -0.00020 -0.00549 D21 -0.00445 0.00010 -0.00108 0.00112 0.00001 -0.00444 D22 3.12840 0.00010 0.00109 0.00021 0.00154 3.12994 D23 -2.96296 0.00008 -0.06574 0.02042 -0.04562 -3.00858 D24 0.18109 0.00010 -0.06781 0.02128 -0.04660 0.13449 D25 0.17035 0.00009 -0.06368 0.01954 -0.04417 0.12618 D26 -2.96879 0.00010 -0.06575 0.02041 -0.04515 -3.01394 D27 1.09190 0.00002 0.08336 -0.02412 0.05729 1.14919 D28 0.00440 -0.00005 -0.00092 0.00074 0.00079 0.00519 D29 -3.13765 -0.00005 0.00228 -0.00181 0.00041 -3.13723 D30 -2.04710 0.00004 0.08118 -0.02320 0.05626 -1.99084 D31 -3.13460 -0.00003 -0.00311 0.00166 -0.00024 -3.13483 D32 0.00654 -0.00003 0.00009 -0.00089 -0.00062 0.00593 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.141262 0.001800 NO RMS Displacement 0.036367 0.001200 NO Predicted change in Energy=-1.761128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503264 -0.673716 -0.360251 2 1 0 -3.329818 -1.274624 -0.005304 3 1 0 -1.686384 -1.263742 -0.756707 4 6 0 -2.487311 0.652844 -0.317273 5 1 0 -1.657455 1.248111 -0.677493 6 1 0 -3.299691 1.249023 0.076377 7 6 0 0.922762 1.513332 0.513091 8 1 0 0.171367 1.130766 1.189913 9 1 0 0.938414 2.592141 0.459219 10 6 0 1.755983 0.737270 -0.184523 11 1 0 2.498472 1.183020 -0.854137 12 6 0 1.785699 -0.729676 -0.137187 13 1 0 2.623248 -1.181739 -0.678205 14 6 0 0.894651 -1.498689 0.493757 15 1 0 0.044539 -1.110541 1.038700 16 1 0 0.953930 -2.577138 0.508287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081789 0.000000 3 H 1.082867 1.807097 0.000000 4 C 1.327352 2.126563 2.123179 0.000000 5 H 2.123549 3.100456 2.513269 1.082942 0.000000 6 H 2.126468 2.525148 3.100126 1.081828 1.807004 7 C 4.157351 5.111347 4.016487 3.613661 2.854006 8 H 3.579499 4.412792 3.601976 3.093313 2.616402 9 H 4.814821 5.778014 4.820360 4.012407 3.136409 10 C 4.490317 5.472221 4.022602 4.246210 3.486478 11 H 5.358056 6.381966 4.848624 5.042554 4.160188 12 C 4.295125 5.146151 3.567127 4.494709 4.007353 13 H 5.161425 5.991695 4.311127 5.441855 4.922254 14 C 3.599408 4.259742 2.877604 4.089564 3.928102 15 H 2.939249 3.535980 2.498610 3.370231 3.377180 16 H 4.040985 4.506752 3.208812 4.791291 4.780997 6 7 8 9 10 6 H 0.000000 7 C 4.253198 0.000000 8 H 3.647217 1.081221 0.000000 9 H 4.462294 1.080267 1.804963 0.000000 10 C 5.088202 1.335363 2.134226 2.126822 0.000000 11 H 5.872726 2.112175 3.097788 2.478772 1.094699 12 C 5.460958 2.489700 2.797947 3.479664 1.468009 13 H 6.446643 3.402094 3.853474 4.286557 2.162976 14 C 5.031564 3.012214 2.814570 4.091210 2.490274 15 H 4.204461 2.816425 2.249979 3.852878 2.799950 16 H 5.737539 4.090591 3.850398 5.169536 3.479737 11 12 13 14 15 11 H 0.000000 12 C 2.163438 0.000000 13 H 2.374575 1.094783 0.000000 14 C 3.403031 1.335454 2.112344 0.000000 15 H 3.855521 2.135277 3.098802 1.081810 0.000000 16 H 4.287260 2.126404 2.478210 1.080175 1.805335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.517657 -0.653801 -0.178156 2 1 0 -3.320364 -1.246352 0.239951 3 1 0 -1.737517 -1.252198 -0.631921 4 6 0 -2.487601 0.672720 -0.142071 5 1 0 -1.682040 1.259585 -0.565658 6 1 0 -3.263412 1.277222 0.308535 7 6 0 0.981889 1.507023 0.428124 8 1 0 0.279937 1.133315 1.160685 9 1 0 1.002378 2.585460 0.368695 10 6 0 1.754327 0.721379 -0.326394 11 1 0 2.448457 1.158371 -1.051370 12 6 0 1.775389 -0.745587 -0.275231 13 1 0 2.566496 -1.206722 -0.875276 14 6 0 0.927569 -1.504697 0.423619 15 1 0 0.123700 -1.107354 1.028784 16 1 0 0.978867 -2.583554 0.438228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3663921 1.6730955 1.2875181 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0240143369 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000409 -0.000691 -0.000755 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712256042731E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0034 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 -0.000095879 -0.000088701 0.000174712 2 1 0.000216287 0.000173886 -0.000092541 3 1 -0.000162882 -0.000143529 -0.000132162 4 6 -0.000232502 0.000141669 -0.000034059 5 1 0.000001663 0.000070282 0.000096704 6 1 0.000217495 -0.000175574 -0.000096381 7 6 0.000237780 0.000006060 -0.000009177 8 1 -0.000054258 0.000000406 0.000193824 9 1 -0.000151664 -0.000039603 -0.000087043 10 6 -0.000045091 0.000356178 -0.000057329 11 1 -0.000050866 -0.000104876 -0.000007888 12 6 -0.000026398 -0.000430061 0.000078032 13 1 -0.000007765 0.000078197 0.000128336 14 6 0.000155437 0.000165286 -0.000228073 15 1 0.000109531 0.000016590 0.000079126 16 1 -0.000110887 -0.000026209 -0.000006079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430061 RMS 0.000144291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295150 RMS 0.000080428 Search for a local minimum. Step number 16 out of a maximum of 86 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 10 11 12 13 14 15 16 DE= 1.20D-05 DEPred=-1.76D-05 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.88D-01 DXMaxT set to 3.71D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00135 0.00010 0.00086 0.00761 0.01033 Eigenvalues --- 0.01379 0.01771 0.01797 0.02151 0.02229 Eigenvalues --- 0.02534 0.02971 0.03080 0.03707 0.04195 Eigenvalues --- 0.05579 0.09562 0.11950 0.12384 0.14122 Eigenvalues --- 0.14806 0.15062 0.15922 0.16000 0.16009 Eigenvalues --- 0.16016 0.17000 0.20917 0.29953 0.33708 Eigenvalues --- 0.34319 0.34639 0.34771 0.35389 0.35838 Eigenvalues --- 0.35872 0.35969 0.36077 0.37899 0.54001 Eigenvalues --- 0.58326 0.60515 Use linear search instead of GDIIS. RFO step: Lambda=-1.38953331D-03 EMin=-1.35219100D-03 I= 1 Eig= -1.35D-03 Dot1= 1.36D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.36D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.84D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08794895 RMS(Int)= 0.00649564 Iteration 2 RMS(Cart)= 0.00775964 RMS(Int)= 0.00163643 Iteration 3 RMS(Cart)= 0.00004865 RMS(Int)= 0.00163595 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00163595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04428 -0.00029 0.00000 0.00054 0.00054 2.04483 R2 2.04632 0.00001 0.00000 -0.00227 -0.00196 2.04436 R3 2.50833 0.00000 0.00000 0.00247 0.00359 2.51192 R4 5.43788 0.00002 0.00000 0.09439 0.09445 5.53233 R5 4.72169 0.00007 0.00000 0.00343 0.00363 4.72532 R6 2.04646 -0.00004 0.00000 -0.00228 -0.00135 2.04512 R7 2.04436 -0.00030 0.00000 0.00129 0.00129 2.04565 R8 5.39329 -0.00007 0.00000 -0.14260 -0.14301 5.25028 R9 4.94428 0.00007 0.00000 0.23429 0.23432 5.17860 R10 2.04321 0.00015 0.00000 -0.00240 -0.00137 2.04184 R11 2.04141 -0.00004 0.00000 -0.00143 -0.00143 2.03998 R12 2.52347 0.00001 0.00000 -0.01576 -0.01599 2.50748 R13 2.06868 -0.00007 0.00000 -0.00214 -0.00214 2.06654 R14 2.77414 0.00026 0.00000 -0.00903 -0.01022 2.76392 R15 2.06884 -0.00010 0.00000 -0.00186 -0.00186 2.06698 R16 2.52364 -0.00021 0.00000 0.00000 -0.00105 2.52259 R17 2.04432 -0.00004 0.00000 0.00620 0.00611 2.05044 R18 2.04123 0.00002 0.00000 -0.00465 -0.00465 2.03658 A1 1.97561 -0.00002 0.00000 -0.00437 -0.00513 1.97048 A2 2.15760 -0.00005 0.00000 0.00001 -0.00072 2.15688 A3 2.14997 0.00007 0.00000 0.00438 0.00578 2.15576 A4 2.16761 -0.00007 0.00000 -0.06055 -0.06097 2.10664 A5 1.79887 -0.00006 0.00000 -0.05035 -0.05035 1.74853 A6 2.15051 0.00003 0.00000 0.00497 0.00699 2.15750 A7 2.15737 -0.00003 0.00000 0.00086 -0.00019 2.15719 A8 1.97529 0.00000 0.00000 -0.00579 -0.00683 1.96846 A9 2.22070 0.00001 0.00000 0.03922 0.03779 2.25849 A10 1.84790 -0.00002 0.00000 0.02629 0.03149 1.87939 A11 1.65600 -0.00010 0.00000 -0.09149 -0.09308 1.56292 A12 1.86729 -0.00003 0.00000 -0.07872 -0.08160 1.78569 A13 1.97647 -0.00007 0.00000 -0.00061 0.00139 1.97786 A14 2.15918 0.00003 0.00000 -0.00222 -0.00007 2.15910 A15 2.14753 0.00005 0.00000 0.00288 -0.00131 2.14622 A16 2.10148 0.00008 0.00000 0.00903 0.01017 2.11164 A17 2.18527 0.00002 0.00000 -0.00989 -0.01217 2.17310 A18 1.99642 -0.00009 0.00000 0.00088 0.00202 1.99844 A19 1.99564 -0.00002 0.00000 -0.00160 0.00021 1.99585 A20 2.18604 -0.00004 0.00000 -0.01409 -0.01804 2.16799 A21 2.10151 0.00006 0.00000 0.01565 0.01746 2.11897 A22 1.92425 0.00004 0.00000 0.01295 0.01197 1.93622 A23 1.70781 -0.00009 0.00000 -0.01097 -0.01028 1.69753 A24 2.16000 -0.00004 0.00000 0.00607 0.00482 2.16482 A25 2.14678 0.00008 0.00000 -0.00093 -0.00029 2.14650 A26 1.97640 -0.00004 0.00000 -0.00517 -0.00538 1.97102 D1 -1.94236 -0.00003 0.00000 -0.05083 -0.04959 -1.99195 D2 -1.84048 -0.00005 0.00000 -0.04932 -0.04814 -1.88861 D3 1.19996 -0.00002 0.00000 -0.06358 -0.06218 1.13778 D4 1.30185 -0.00003 0.00000 -0.06208 -0.06074 1.24111 D5 -3.13803 -0.00006 0.00000 -0.01560 -0.01401 3.13115 D6 -0.00018 -0.00001 0.00000 -0.00107 -0.00045 -0.00064 D7 0.00276 -0.00007 0.00000 -0.00152 -0.00008 0.00268 D8 3.14061 -0.00003 0.00000 0.01301 0.01348 -3.12910 D9 -1.78903 0.00004 0.00000 0.01677 0.01796 -1.77108 D10 2.23287 -0.00002 0.00000 0.01809 0.01865 2.25152 D11 -1.24335 0.00003 0.00000 -0.06239 -0.06334 -1.30669 D12 -1.36661 -0.00001 0.00000 -0.06353 -0.06322 -1.42983 D13 1.90163 -0.00001 0.00000 -0.07556 -0.07560 1.82604 D14 1.77838 -0.00005 0.00000 -0.07671 -0.07548 1.70290 D15 -2.29427 -0.00005 0.00000 -0.01329 -0.00732 -2.30159 D16 1.77670 -0.00005 0.00000 0.05061 0.04537 1.82207 D17 1.87617 -0.00004 0.00000 -0.14915 -0.14762 1.72855 D18 -1.27264 -0.00003 0.00000 -0.14531 -0.14314 -1.41578 D19 -3.13987 0.00002 0.00000 0.01954 0.01906 -3.12081 D20 -0.00549 0.00004 0.00000 0.02338 0.02354 0.01805 D21 -0.00444 0.00009 0.00000 0.03018 0.02984 0.02541 D22 3.12994 0.00010 0.00000 0.03402 0.03432 -3.11893 D23 -3.00858 0.00005 0.00000 0.18020 0.17993 -2.82865 D24 0.13449 0.00007 0.00000 0.20772 0.20758 0.34207 D25 0.12618 0.00007 0.00000 0.18387 0.18418 0.31036 D26 -3.01394 0.00008 0.00000 0.21139 0.21183 -2.80211 D27 1.14919 -0.00001 0.00000 -0.06944 -0.07031 1.07887 D28 0.00519 -0.00006 0.00000 -0.02761 -0.02761 -0.02241 D29 -3.13723 -0.00004 0.00000 -0.07385 -0.07419 3.07176 D30 -1.99084 0.00000 0.00000 -0.04035 -0.04079 -2.03162 D31 -3.13483 -0.00004 0.00000 0.00149 0.00192 -3.13291 D32 0.00593 -0.00002 0.00000 -0.04476 -0.04467 -0.03874 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.351450 0.001800 NO RMS Displacement 0.091210 0.001200 NO Predicted change in Energy=-3.662867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502054 -0.676204 -0.407443 2 1 0 -3.353886 -1.252225 -0.070591 3 1 0 -1.714416 -1.291915 -0.820825 4 6 0 -2.424795 0.647268 -0.310668 5 1 0 -1.569249 1.223082 -0.638841 6 1 0 -3.207429 1.263614 0.112927 7 6 0 0.928078 1.502503 0.546224 8 1 0 0.313366 1.123718 1.350044 9 1 0 0.857749 2.572556 0.422186 10 6 0 1.692528 0.735403 -0.220482 11 1 0 2.312493 1.168702 -1.010283 12 6 0 1.792394 -0.718805 -0.100018 13 1 0 2.673125 -1.151965 -0.582802 14 6 0 0.885889 -1.485491 0.510225 15 1 0 -0.005949 -1.102397 0.995181 16 1 0 0.947297 -2.561202 0.533428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082076 0.000000 3 H 1.081830 1.803410 0.000000 4 C 1.329253 2.128127 2.127281 0.000000 5 H 2.128605 3.104027 2.525747 1.082228 0.000000 6 H 2.128669 2.526771 3.103498 1.082512 1.802895 7 C 4.173973 5.128763 4.081711 3.564750 2.778326 8 H 3.775588 4.594785 3.828819 3.237668 2.740397 9 H 4.746683 5.710486 4.805751 3.875423 2.972739 10 C 4.429685 5.425812 4.009701 4.119253 3.324461 11 H 5.191046 6.233118 4.722979 4.816975 3.899852 12 C 4.305648 5.173935 3.625705 4.437928 3.919426 13 H 5.199959 6.049569 4.396222 5.412955 4.862276 14 C 3.602113 4.285727 2.927585 4.022829 3.832026 15 H 2.894742 3.516675 2.500531 3.258432 3.243730 16 H 4.041841 4.536347 3.244967 4.730516 4.693402 6 7 8 9 10 6 H 0.000000 7 C 4.165001 0.000000 8 H 3.734438 1.080497 0.000000 9 H 4.281897 1.079511 1.804551 0.000000 10 C 4.939610 1.326900 2.125895 2.117783 0.000000 11 H 5.633839 2.109678 3.093489 2.477710 1.093567 12 C 5.382709 2.469591 2.772200 3.461114 1.462603 13 H 6.395309 3.371363 3.805665 4.263525 2.157546 14 C 4.946784 2.988508 2.800187 4.059099 2.473251 15 H 4.077481 2.803475 2.276725 3.818321 2.782117 16 H 5.662843 4.063771 3.827188 5.135744 3.462854 11 12 13 14 15 11 H 0.000000 12 C 2.159113 0.000000 13 H 2.387109 1.093798 0.000000 14 C 3.375186 1.334899 2.121358 0.000000 15 H 3.815095 2.140244 3.109651 1.085044 0.000000 16 H 4.261337 2.123646 2.492068 1.077713 1.802778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.525054 -0.647638 -0.200117 2 1 0 -3.352215 -1.211287 0.210971 3 1 0 -1.782612 -1.275200 -0.674778 4 6 0 -2.424027 0.675241 -0.118277 5 1 0 -1.592435 1.238680 -0.521029 6 1 0 -3.160613 1.303427 0.366134 7 6 0 0.999284 1.492944 0.447183 8 1 0 0.450210 1.125920 1.302335 9 1 0 0.931561 2.563150 0.323010 10 6 0 1.686946 0.712509 -0.376654 11 1 0 2.243092 1.134048 -1.218613 12 6 0 1.779191 -0.742203 -0.256196 13 1 0 2.610710 -1.188742 -0.808984 14 6 0 0.918377 -1.494435 0.433080 15 1 0 0.075374 -1.097808 0.989275 16 1 0 0.968622 -2.570698 0.457566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774242 1.7063930 1.3162142 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4328679482 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000656 -0.002619 0.001588 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.714168679091E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0034 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 0.000001237 0.002500783 0.001353772 2 1 0.000006734 0.000503385 -0.000438065 3 1 0.000134990 0.000252033 -0.000722597 4 6 -0.000649692 -0.002289718 0.000751088 5 1 0.000361803 -0.000426167 -0.000480039 6 1 0.000049516 -0.000627924 -0.000524079 7 6 -0.006265879 0.007780041 0.005237598 8 1 -0.000649789 0.000160132 0.000790748 9 1 0.000097663 0.001041920 0.000855110 10 6 0.006337138 -0.001871193 -0.005486642 11 1 0.000192991 0.000392378 -0.000854244 12 6 -0.000166967 -0.003892023 -0.000246269 13 1 -0.000150576 -0.001065877 0.000510766 14 6 -0.002051699 -0.001136425 -0.002052969 15 1 0.001712039 -0.000004167 -0.000496869 16 1 0.001040491 -0.001317177 0.001802691 ------------------------------------------------------------------- Cartesian Forces: Max 0.007780041 RMS 0.002313922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012321946 RMS 0.001761879 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 16 17 15 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75163. Iteration 1 RMS(Cart)= 0.07262800 RMS(Int)= 0.00314178 Iteration 2 RMS(Cart)= 0.00370583 RMS(Int)= 0.00034800 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00034797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04483 -0.00041 -0.00033 0.00000 -0.00033 2.04450 R2 2.04436 0.00097 0.00123 0.00000 0.00120 2.04556 R3 2.51192 -0.00241 -0.00281 0.00000 -0.00296 2.50896 R4 5.53233 -0.00002 -0.02790 0.00000 -0.02790 5.50444 R5 4.72532 0.00016 -0.06441 0.00000 -0.06451 4.66081 R6 2.04512 0.00051 0.00091 0.00000 0.00077 2.04588 R7 2.04565 -0.00060 -0.00089 0.00000 -0.00089 2.04476 R8 5.25028 -0.00020 0.12255 0.00000 0.12277 5.37305 R9 5.17860 0.00029 -0.19515 0.00000 -0.19525 4.98335 R10 2.04184 0.00080 0.00103 0.00000 0.00079 2.04263 R11 2.03998 0.00093 0.00110 0.00000 0.00110 2.04108 R12 2.50748 0.01232 0.01222 0.00000 0.01223 2.51971 R13 2.06654 0.00088 0.00162 0.00000 0.00162 2.06817 R14 2.76392 0.00651 0.00792 0.00000 0.00809 2.77201 R15 2.06698 0.00008 0.00145 0.00000 0.00145 2.06842 R16 2.52259 0.00036 0.00067 0.00000 0.00083 2.52343 R17 2.05044 -0.00140 -0.00483 0.00000 -0.00481 2.04563 R18 2.03658 0.00141 0.00361 0.00000 0.00361 2.04020 A1 1.97048 -0.00029 0.00376 0.00000 0.00386 1.97434 A2 2.15688 -0.00090 0.00039 0.00000 0.00049 2.15737 A3 2.15576 0.00120 -0.00411 0.00000 -0.00428 2.15147 A4 2.10664 0.00077 0.04873 0.00000 0.04888 2.15552 A5 1.74853 0.00102 0.04808 0.00000 0.04817 1.79670 A6 2.15750 0.00061 -0.00477 0.00000 -0.00505 2.15245 A7 2.15719 -0.00071 -0.00016 0.00000 -0.00001 2.15717 A8 1.96846 0.00010 0.00496 0.00000 0.00510 1.97356 A9 2.25849 0.00014 -0.00932 0.00000 -0.00884 2.24964 A10 1.87939 0.00008 -0.00268 0.00000 -0.00369 1.87570 A11 1.56292 0.00138 0.06541 0.00000 0.06587 1.62878 A12 1.78569 -0.00174 0.08070 0.00000 0.08140 1.86709 A13 1.97786 -0.00069 -0.00090 0.00000 -0.00129 1.97656 A14 2.15910 -0.00016 0.00003 0.00000 -0.00060 2.15851 A15 2.14622 0.00085 0.00086 0.00000 0.00189 2.14811 A16 2.11164 -0.00017 -0.00752 0.00000 -0.00768 2.10397 A17 2.17310 0.00016 0.00912 0.00000 0.00944 2.18254 A18 1.99844 0.00001 -0.00162 0.00000 -0.00178 1.99666 A19 1.99585 0.00108 -0.00028 0.00000 -0.00055 1.99530 A20 2.16799 0.00024 0.01365 0.00000 0.01424 2.18224 A21 2.11897 -0.00131 -0.01309 0.00000 -0.01336 2.10561 A22 1.93622 -0.00057 0.02554 0.00000 0.02577 1.96199 A23 1.69753 0.00134 0.01536 0.00000 0.01536 1.71289 A24 2.16482 -0.00093 -0.00408 0.00000 -0.00393 2.16089 A25 2.14650 0.00062 0.00061 0.00000 0.00062 2.14712 A26 1.97102 0.00036 0.00411 0.00000 0.00410 1.97512 D1 -1.99195 -0.00017 0.01753 0.00000 0.01733 -1.97461 D2 -1.88861 -0.00036 0.01342 0.00000 0.01319 -1.87542 D3 1.13778 0.00060 0.02695 0.00000 0.02679 1.16457 D4 1.24111 0.00041 0.02284 0.00000 0.02265 1.26376 D5 3.13115 0.00040 0.01106 0.00000 0.01081 -3.14123 D6 -0.00064 -0.00013 0.00029 0.00000 0.00016 -0.00047 D7 0.00268 -0.00046 0.00064 0.00000 0.00035 0.00302 D8 -3.12910 -0.00099 -0.01012 0.00000 -0.01030 -3.13940 D9 -1.77108 0.00046 0.00747 0.00000 0.00718 -1.76390 D10 2.25152 -0.00079 -0.01656 0.00000 -0.01654 2.23499 D11 -1.30669 -0.00051 0.04956 0.00000 0.04979 -1.25691 D12 -1.42983 -0.00094 0.04635 0.00000 0.04602 -1.38380 D13 1.82604 -0.00003 0.05930 0.00000 0.05940 1.88544 D14 1.70290 -0.00046 0.05609 0.00000 0.05564 1.75854 D15 -2.30159 0.00011 -0.00571 0.00000 -0.00705 -2.30864 D16 1.82207 -0.00088 -0.04973 0.00000 -0.04854 1.77353 D17 1.72855 0.00047 0.12018 0.00000 0.11981 1.84836 D18 -1.41578 0.00092 0.11567 0.00000 0.11519 -1.30059 D19 -3.12081 -0.00046 -0.01303 0.00000 -0.01290 -3.13370 D20 0.01805 -0.00001 -0.01754 0.00000 -0.01752 0.00053 D21 0.02541 -0.00029 -0.02244 0.00000 -0.02243 0.00298 D22 -3.11893 0.00015 -0.02696 0.00000 -0.02705 3.13721 D23 -2.82865 -0.00012 -0.10095 0.00000 -0.10095 -2.92961 D24 0.34207 -0.00031 -0.12100 0.00000 -0.12104 0.22103 D25 0.31036 0.00030 -0.10524 0.00000 -0.10534 0.20502 D26 -2.80211 0.00011 -0.12528 0.00000 -0.12542 -2.92753 D27 1.07887 -0.00061 0.00979 0.00000 0.00998 1.08885 D28 -0.02241 -0.00014 0.02015 0.00000 0.02011 -0.00231 D29 3.07176 0.00118 0.05546 0.00000 0.05551 3.12727 D30 -2.03162 -0.00085 -0.01163 0.00000 -0.01154 -2.04316 D31 -3.13291 -0.00038 -0.00126 0.00000 -0.00141 -3.13432 D32 -0.03874 0.00094 0.03404 0.00000 0.03399 -0.00475 Item Value Threshold Converged? Maximum Force 0.012322 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.309418 0.001800 NO RMS Displacement 0.072058 0.001200 NO Predicted change in Energy=-3.950122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529393 -0.675768 -0.368714 2 1 0 -3.366899 -1.268299 -0.025203 3 1 0 -1.722667 -1.274000 -0.772500 4 6 0 -2.489981 0.649604 -0.301018 5 1 0 -1.649500 1.238100 -0.646503 6 1 0 -3.292327 1.252602 0.103266 7 6 0 0.933269 1.512872 0.510274 8 1 0 0.211463 1.131761 1.218885 9 1 0 0.923768 2.589899 0.429517 10 6 0 1.759302 0.737641 -0.192981 11 1 0 2.476230 1.179095 -0.892195 12 6 0 1.812829 -0.726124 -0.113772 13 1 0 2.685173 -1.172397 -0.601547 14 6 0 0.897510 -1.495618 0.480537 15 1 0 0.013368 -1.109834 0.971728 16 1 0 0.962996 -2.572892 0.508491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081900 0.000000 3 H 1.082465 1.806096 0.000000 4 C 1.327685 2.126831 2.123987 0.000000 5 H 2.124681 3.101211 2.516322 1.082634 0.000000 6 H 2.126839 2.525273 3.100728 1.082040 1.805892 7 C 4.189605 5.149086 4.057851 3.622440 2.843295 8 H 3.646906 4.484721 3.673440 3.136939 2.637075 9 H 4.819344 5.788115 4.835099 3.994009 3.099498 10 C 4.519016 5.507256 4.062837 4.251568 3.475064 11 H 5.363842 6.394026 4.864436 5.029225 4.133460 12 C 4.349991 5.208779 3.637832 4.521268 4.016179 13 H 5.243334 6.080209 4.412324 5.494746 4.960031 14 C 3.624505 4.300305 2.912823 4.085082 3.902651 15 H 2.907031 3.527774 2.466394 3.313949 3.300999 16 H 4.070055 4.553546 3.246666 4.791955 4.762646 6 7 8 9 10 6 H 0.000000 7 C 4.253123 0.000000 8 H 3.679097 1.080915 0.000000 9 H 4.435116 1.080093 1.804618 0.000000 10 C 5.086443 1.333372 2.131783 2.125202 0.000000 11 H 5.854280 2.111648 3.096460 2.479401 1.094426 12 C 5.479514 2.485188 2.791430 3.475860 1.466884 13 H 6.489059 3.393521 3.839578 4.280247 2.161575 14 C 5.024915 3.008849 2.814060 4.085920 2.486716 15 H 4.154870 2.817400 2.263863 3.848486 2.796067 16 H 5.736408 4.085872 3.846286 5.163544 3.476463 11 12 13 14 15 11 H 0.000000 12 C 2.162384 0.000000 13 H 2.378581 1.094563 0.000000 14 C 3.395709 1.335340 2.114502 0.000000 15 H 3.844358 2.136259 3.101234 1.082499 0.000000 16 H 4.281262 2.126024 2.481827 1.079625 1.804694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.547405 -0.650328 -0.185748 2 1 0 -3.363348 -1.232066 0.222085 3 1 0 -1.779115 -1.259222 -0.644780 4 6 0 -2.489184 0.674845 -0.128538 5 1 0 -1.670463 1.252507 -0.538538 6 1 0 -3.253019 1.288460 0.330639 7 6 0 0.993612 1.504694 0.422415 8 1 0 0.322300 1.134848 1.184603 9 1 0 0.989459 2.581363 0.336584 10 6 0 1.757123 0.717173 -0.335703 11 1 0 2.424900 1.147456 -1.088495 12 6 0 1.801005 -0.746693 -0.252518 13 1 0 2.630105 -1.204753 -0.801009 14 6 0 0.924181 -1.503336 0.412165 15 1 0 0.082936 -1.105615 0.965273 16 1 0 0.980250 -2.581113 0.441198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919773 1.6541298 1.2758727 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9221077158 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000690 0.000239 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000233 0.002631 -0.000588 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.711917169952E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0034 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 -0.000117733 0.000396885 0.000484314 2 1 0.000165386 0.000245194 -0.000182322 3 1 -0.000073449 -0.000099454 -0.000330643 4 6 -0.000358950 -0.000290710 0.000193993 5 1 0.000154664 -0.000014449 -0.000057693 6 1 0.000182688 -0.000281407 -0.000196389 7 6 -0.001299647 0.001703421 0.001104815 8 1 -0.000275020 0.000029630 0.000375200 9 1 -0.000070491 0.000164555 0.000097673 10 6 0.001526918 -0.000168842 -0.001197344 11 1 0.000018088 0.000022299 -0.000223352 12 6 -0.000117120 -0.001233842 0.000067765 13 1 -0.000051927 -0.000189447 0.000207599 14 6 -0.000293605 -0.000020654 -0.000705291 15 1 0.000424142 0.000032749 -0.000041978 16 1 0.000186056 -0.000295928 0.000403651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703421 RMS 0.000533652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002772256 RMS 0.000405449 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 16 17 15 18 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00085 0.00110 0.00753 0.01006 Eigenvalues --- 0.01387 0.01781 0.01986 0.02161 0.02276 Eigenvalues --- 0.02524 0.02986 0.03276 0.03782 0.04314 Eigenvalues --- 0.06092 0.09540 0.12268 0.12995 0.14282 Eigenvalues --- 0.15026 0.15785 0.16001 0.16006 0.16065 Eigenvalues --- 0.16360 0.17297 0.21112 0.32828 0.34327 Eigenvalues --- 0.34549 0.34711 0.35432 0.35864 0.35897 Eigenvalues --- 0.35979 0.36572 0.37197 0.41747 0.58349 Eigenvalues --- 0.60255 1.38310 RFO step: Lambda=-9.72592220D-05 EMin= 1.77932761D-05 Quartic linear search produced a step of -0.00592. Maximum step size ( 0.371) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.09992053 RMS(Int)= 0.00994990 Iteration 2 RMS(Cart)= 0.01078875 RMS(Int)= 0.00269922 Iteration 3 RMS(Cart)= 0.00010283 RMS(Int)= 0.00269836 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00269836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04450 -0.00032 0.00000 0.00238 0.00238 2.04687 R2 2.04556 0.00028 0.00000 -0.00077 0.00028 2.04584 R3 2.50896 -0.00043 0.00000 0.00058 0.00153 2.51049 R4 5.50444 0.00003 -0.00005 0.15250 0.14538 5.64982 R5 4.66081 0.00009 -0.00013 -0.27311 -0.26608 4.39473 R6 2.04588 0.00013 0.00000 -0.00046 -0.00046 2.04543 R7 2.04476 -0.00037 0.00000 0.00266 0.00265 2.04741 R8 5.37305 -0.00012 0.00024 -0.01093 -0.01108 5.36196 R9 4.98335 0.00011 -0.00038 -0.04803 -0.04794 4.93541 R10 2.04263 0.00039 0.00000 -0.00214 -0.00256 2.04008 R11 2.04108 0.00016 0.00000 -0.00001 -0.00001 2.04107 R12 2.51971 0.00277 0.00002 -0.00348 -0.00454 2.51516 R13 2.06817 0.00016 0.00000 0.00045 0.00045 2.06862 R14 2.77201 0.00159 0.00001 -0.00392 -0.00481 2.76720 R15 2.06842 -0.00006 0.00000 0.00088 0.00089 2.06931 R16 2.52343 -0.00019 0.00000 0.00039 0.00035 2.52378 R17 2.04563 -0.00030 -0.00001 0.00163 0.00647 2.05210 R18 2.04020 0.00032 0.00001 -0.00118 -0.00117 2.03902 A1 1.97434 -0.00008 0.00001 -0.00014 -0.00060 1.97374 A2 2.15737 -0.00023 0.00000 0.00092 0.00045 2.15782 A3 2.15147 0.00031 -0.00001 -0.00079 0.00014 2.15162 A4 2.15552 0.00010 0.00009 -0.00665 -0.00956 2.14596 A5 1.79670 0.00015 0.00009 0.02378 0.03006 1.82676 A6 2.15245 0.00013 -0.00001 0.00005 -0.00008 2.15237 A7 2.15717 -0.00017 0.00000 0.00081 0.00087 2.15805 A8 1.97356 0.00004 0.00001 -0.00086 -0.00080 1.97277 A9 2.24964 0.00002 -0.00002 0.08276 0.08116 2.33081 A10 1.87570 -0.00003 0.00000 0.08392 0.08253 1.95823 A11 1.62878 0.00021 0.00013 -0.02895 -0.02709 1.60169 A12 1.86709 -0.00041 0.00015 0.04501 0.04242 1.90950 A13 1.97656 -0.00020 0.00000 0.00182 0.00159 1.97815 A14 2.15851 0.00004 0.00000 -0.00238 -0.00340 2.15511 A15 2.14811 0.00016 0.00000 0.00056 0.00181 2.14992 A16 2.10397 0.00006 -0.00001 0.00161 0.00375 2.10772 A17 2.18254 -0.00003 0.00002 -0.00336 -0.00766 2.17488 A18 1.99666 -0.00002 0.00000 0.00170 0.00385 2.00051 A19 1.99530 0.00024 0.00000 -0.00040 0.00162 1.99693 A20 2.18224 0.00002 0.00002 -0.00276 -0.00682 2.17542 A21 2.10561 -0.00026 -0.00002 0.00310 0.00511 2.11072 A22 1.96199 -0.00004 0.00005 0.12553 0.12142 2.08340 A23 1.71289 0.00021 0.00003 0.03852 0.03527 1.74817 A24 2.16089 -0.00021 -0.00001 0.00137 0.00609 2.16698 A25 2.14712 0.00014 0.00000 -0.00198 -0.00729 2.13983 A26 1.97512 0.00007 0.00001 0.00049 0.00091 1.97603 D1 -1.97461 -0.00008 0.00004 -0.07922 -0.07676 -2.05138 D2 -1.87542 -0.00014 0.00003 -0.09271 -0.09646 -1.97188 D3 1.16457 0.00011 0.00005 -0.08226 -0.07918 1.08539 D4 1.26376 0.00004 0.00005 -0.09574 -0.09887 1.16489 D5 -3.14123 0.00003 0.00002 -0.00201 -0.00274 3.13921 D6 -0.00047 -0.00004 0.00000 -0.00060 -0.00107 -0.00154 D7 0.00302 -0.00017 0.00000 0.00134 -0.00008 0.00295 D8 -3.13940 -0.00025 -0.00002 0.00275 0.00160 -3.13780 D9 -1.76390 0.00009 0.00002 0.07768 0.08434 -1.67956 D10 2.23499 -0.00020 -0.00003 -0.01428 -0.01906 2.21593 D11 -1.25691 -0.00007 0.00010 -0.01635 -0.01636 -1.27326 D12 -1.38380 -0.00023 0.00009 -0.02864 -0.02969 -1.41350 D13 1.88544 0.00000 0.00012 -0.01763 -0.01787 1.86757 D14 1.75854 -0.00016 0.00011 -0.02991 -0.03121 1.72733 D15 -2.30864 -0.00003 0.00000 -0.03913 -0.03998 -2.34862 D16 1.77353 -0.00018 -0.00010 -0.04083 -0.04258 1.73095 D17 1.84836 0.00004 0.00024 -0.00123 -0.00006 1.84831 D18 -1.30059 0.00013 0.00023 -0.00929 -0.00727 -1.30786 D19 -3.13370 -0.00007 -0.00003 0.00333 0.00241 -3.13129 D20 0.00053 0.00002 -0.00003 -0.00474 -0.00480 -0.00427 D21 0.00298 0.00000 -0.00004 0.00163 0.00166 0.00464 D22 3.13721 0.00009 -0.00005 -0.00643 -0.00555 3.13166 D23 -2.92961 0.00006 -0.00020 0.18107 0.17994 -2.74966 D24 0.22103 0.00002 -0.00024 0.18800 0.18717 0.40819 D25 0.20502 0.00015 -0.00021 0.17344 0.17313 0.37815 D26 -2.92753 0.00011 -0.00024 0.18038 0.18035 -2.74718 D27 1.08885 -0.00011 0.00002 -0.18040 -0.18610 0.90275 D28 -0.00231 -0.00006 0.00004 0.00364 0.00798 0.00567 D29 3.12727 0.00026 0.00011 -0.00931 -0.00984 3.11743 D30 -2.04316 -0.00016 -0.00002 -0.17304 -0.17841 -2.22157 D31 -3.13432 -0.00011 0.00000 0.01100 0.01567 -3.11866 D32 -0.00475 0.00022 0.00007 -0.00194 -0.00215 -0.00690 Item Value Threshold Converged? Maximum Force 0.002772 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.461575 0.001800 NO RMS Displacement 0.103329 0.001200 NO Predicted change in Energy=-4.333233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609273 -0.680687 -0.366283 2 1 0 -3.468994 -1.259180 -0.050914 3 1 0 -1.820726 -1.289072 -0.790680 4 6 0 -2.524613 0.639231 -0.241589 5 1 0 -1.661973 1.212123 -0.556581 6 1 0 -3.308504 1.253398 0.185218 7 6 0 0.963148 1.519987 0.475391 8 1 0 0.262394 1.148978 1.208023 9 1 0 0.923046 2.591946 0.349338 10 6 0 1.799490 0.737586 -0.202735 11 1 0 2.499096 1.162764 -0.929416 12 6 0 1.888627 -0.715861 -0.048348 13 1 0 2.843727 -1.147058 -0.366071 14 6 0 0.906399 -1.491454 0.417821 15 1 0 -0.066907 -1.122651 0.727473 16 1 0 1.000206 -2.563407 0.497616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083158 0.000000 3 H 1.082613 1.806913 0.000000 4 C 1.328495 2.128890 2.124926 0.000000 5 H 2.125164 3.102960 2.517138 1.082392 0.000000 6 H 2.129264 2.528748 3.103227 1.083444 1.806387 7 C 4.279436 5.257817 4.152554 3.668006 2.837429 8 H 3.751344 4.615994 3.778662 3.182551 2.611705 9 H 4.868215 5.855031 4.887763 4.006076 3.067071 10 C 4.634160 5.636226 4.190344 4.325396 3.511712 11 H 5.459933 6.500437 4.969066 5.097534 4.178031 12 C 4.509259 5.385099 3.826085 4.620639 4.072122 13 H 5.472907 6.321577 4.685891 5.659099 5.089534 14 C 3.692169 4.406555 2.989757 4.092247 3.854261 15 H 2.802723 3.492666 2.325589 3.175473 3.105511 16 H 4.161645 4.687818 3.352803 4.819509 4.738476 6 7 8 9 10 6 H 0.000000 7 C 4.289788 0.000000 8 H 3.715959 1.079562 0.000000 9 H 4.441245 1.080090 1.804428 0.000000 10 C 5.148609 1.330967 2.126533 2.124050 0.000000 11 H 5.914292 2.111925 3.093812 2.482279 1.094665 12 C 5.562617 2.475849 2.775017 3.468730 1.464339 13 H 6.626919 3.370128 3.796423 4.263916 2.160785 14 C 5.035249 3.012526 2.830378 4.084009 2.480185 15 H 4.055564 2.847472 2.345136 3.862800 2.794496 16 H 5.764597 4.083623 3.851084 5.158063 3.467838 11 12 13 14 15 11 H 0.000000 12 C 2.162912 0.000000 13 H 2.402375 1.095032 0.000000 14 C 3.375886 1.335526 2.118096 0.000000 15 H 3.814811 2.142776 3.109377 1.085922 0.000000 16 H 4.262329 2.121508 2.480034 1.079004 1.807580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.634467 -0.638246 -0.194858 2 1 0 -3.480865 -1.198750 0.182868 3 1 0 -1.886798 -1.264021 -0.665439 4 6 0 -2.518946 0.680939 -0.088525 5 1 0 -1.669707 1.235796 -0.466017 6 1 0 -3.261709 1.312433 0.384094 7 6 0 1.023736 1.505411 0.384675 8 1 0 0.367531 1.152952 1.166098 9 1 0 0.993683 2.576841 0.251530 10 6 0 1.799042 0.702717 -0.340623 11 1 0 2.455434 1.109404 -1.116541 12 6 0 1.873360 -0.750766 -0.178914 13 1 0 2.797395 -1.201472 -0.555899 14 6 0 0.911498 -1.504917 0.359331 15 1 0 -0.032315 -1.116336 0.730070 16 1 0 0.992018 -2.577676 0.442722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4830832 1.5868087 1.2301948 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4881262495 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001308 0.000879 0.003042 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.711604122007E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0034 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 -0.000397993 0.001207679 0.000945051 2 1 0.000625566 0.000689833 -0.000433625 3 1 -0.000321791 0.000005895 -0.000407966 4 6 -0.000857951 -0.001202129 0.000418923 5 1 0.000198538 0.000047018 -0.000172508 6 1 0.000612512 -0.000817617 -0.000527051 7 6 -0.002932507 0.003897968 0.001994745 8 1 -0.000820841 0.000032531 0.001149133 9 1 -0.000128517 0.000243834 0.000113378 10 6 0.003523605 0.000432400 -0.002744500 11 1 0.000007622 -0.000177583 -0.000279494 12 6 -0.000709434 -0.003241022 0.000221479 13 1 -0.000333971 -0.000188159 0.000582626 14 6 -0.000743775 -0.000075076 -0.001738811 15 1 0.002471291 -0.000095489 -0.000142792 16 1 -0.000192355 -0.000760084 0.001021412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003897968 RMS 0.001295879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006114470 RMS 0.000993973 Search for a local minimum. Step number 19 out of a maximum of 86 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 18 19 DE= -3.13D-05 DEPred=-4.33D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 6.2327D-01 1.8227D+00 Trust test= 7.22D-01 RLast= 6.08D-01 DXMaxT set to 6.23D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00082 0.00116 0.00712 0.00959 Eigenvalues --- 0.01371 0.01788 0.01885 0.02165 0.02289 Eigenvalues --- 0.02536 0.02976 0.03249 0.03574 0.04096 Eigenvalues --- 0.06225 0.09347 0.12129 0.12704 0.14094 Eigenvalues --- 0.14991 0.15815 0.16001 0.16008 0.16101 Eigenvalues --- 0.16367 0.17409 0.21017 0.29574 0.34288 Eigenvalues --- 0.34519 0.34740 0.35390 0.35677 0.35869 Eigenvalues --- 0.35979 0.36422 0.37184 0.42961 0.58260 Eigenvalues --- 0.60497 1.43794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.75996572D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65686 0.34314 Iteration 1 RMS(Cart)= 0.01163627 RMS(Int)= 0.00100925 Iteration 2 RMS(Cart)= 0.00009922 RMS(Int)= 0.00100656 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00100656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04687 -0.00099 -0.00082 0.00036 -0.00046 2.04641 R2 2.04584 0.00036 -0.00010 -0.00027 -0.00074 2.04511 R3 2.51049 -0.00166 -0.00053 -0.00014 -0.00100 2.50949 R4 5.64982 -0.00025 -0.04989 0.07051 0.02342 5.67325 R5 4.39473 0.00063 0.09130 -0.05176 0.03670 4.43142 R6 2.04543 0.00016 0.00016 -0.00036 -0.00021 2.04522 R7 2.04741 -0.00111 -0.00091 0.00042 -0.00049 2.04692 R8 5.36196 -0.00031 0.00380 -0.00509 -0.00120 5.36077 R9 4.93541 0.00021 0.01645 0.02891 0.04526 4.98066 R10 2.04008 0.00120 0.00088 -0.00057 0.00048 2.04056 R11 2.04107 0.00023 0.00000 -0.00006 -0.00006 2.04101 R12 2.51516 0.00611 0.00156 -0.00088 0.00106 2.51622 R13 2.06862 0.00012 -0.00016 -0.00004 -0.00020 2.06842 R14 2.76720 0.00406 0.00165 -0.00018 0.00179 2.76899 R15 2.06931 -0.00039 -0.00030 -0.00005 -0.00035 2.06896 R16 2.52378 -0.00076 -0.00012 -0.00020 -0.00030 2.52347 R17 2.05210 -0.00184 -0.00222 0.00092 -0.00316 2.04894 R18 2.03902 0.00081 0.00040 -0.00011 0.00029 2.03932 A1 1.97374 -0.00022 0.00020 -0.00041 -0.00003 1.97371 A2 2.15782 -0.00055 -0.00015 -0.00010 -0.00008 2.15774 A3 2.15162 0.00077 -0.00005 0.00051 0.00011 2.15173 A4 2.14596 0.00040 0.00328 -0.01258 -0.00824 2.13772 A5 1.82676 0.00069 -0.01031 0.00535 -0.00721 1.81954 A6 2.15237 0.00038 0.00003 0.00056 0.00061 2.15298 A7 2.15805 -0.00044 -0.00030 -0.00014 -0.00045 2.15760 A8 1.97277 0.00006 0.00027 -0.00042 -0.00016 1.97261 A9 2.33081 -0.00012 -0.02785 0.02687 -0.00042 2.33039 A10 1.95823 -0.00028 -0.02832 0.02694 -0.00080 1.95742 A11 1.60169 0.00057 0.00930 -0.01016 -0.00152 1.60017 A12 1.90950 -0.00102 -0.01455 -0.00417 -0.01779 1.89171 A13 1.97815 -0.00048 -0.00054 0.00029 -0.00018 1.97797 A14 2.15511 0.00022 0.00117 -0.00133 0.00024 2.15534 A15 2.14992 0.00026 -0.00062 0.00103 -0.00006 2.14986 A16 2.10772 0.00021 -0.00129 0.00184 -0.00018 2.10754 A17 2.17488 0.00004 0.00263 -0.00227 0.00184 2.17672 A18 2.00051 -0.00024 -0.00132 0.00040 -0.00167 1.99884 A19 1.99693 0.00041 -0.00056 0.00013 -0.00114 1.99579 A20 2.17542 0.00006 0.00234 -0.00234 0.00143 2.17685 A21 2.11072 -0.00047 -0.00175 0.00222 -0.00025 2.11047 A22 2.08340 -0.00013 -0.04166 0.03032 -0.01002 2.07339 A23 1.74817 0.00002 -0.01210 0.01615 0.00519 1.75336 A24 2.16698 -0.00097 -0.00209 -0.00003 -0.00384 2.16314 A25 2.13983 0.00087 0.00250 0.00020 0.00462 2.14445 A26 1.97603 0.00012 -0.00031 -0.00023 -0.00066 1.97537 D1 -2.05138 -0.00002 0.02634 -0.02556 -0.00010 -2.05148 D2 -1.97188 -0.00035 0.03310 -0.03385 0.00063 -1.97125 D3 1.08539 0.00037 0.02717 -0.02580 0.00027 1.08566 D4 1.16489 0.00004 0.03393 -0.03410 0.00101 1.16589 D5 3.13921 0.00009 0.00094 -0.00128 -0.00005 3.13916 D6 -0.00154 -0.00005 0.00037 -0.00011 0.00042 -0.00112 D7 0.00295 -0.00034 0.00003 -0.00101 -0.00046 0.00249 D8 -3.13780 -0.00048 -0.00055 0.00015 0.00001 -3.13779 D9 -1.67956 0.00050 -0.02894 0.02963 -0.00168 -1.68124 D10 2.21593 -0.00066 0.00654 -0.01314 -0.00490 2.21103 D11 -1.27326 -0.00007 0.00561 -0.01894 -0.01336 -1.28662 D12 -1.41350 -0.00051 0.01019 -0.02321 -0.01258 -1.42607 D13 1.86757 0.00006 0.00613 -0.02000 -0.01379 1.85378 D14 1.72733 -0.00039 0.01071 -0.02426 -0.01300 1.71433 D15 -2.34862 -0.00013 0.01372 -0.00891 0.00512 -2.34350 D16 1.73095 -0.00037 0.01461 -0.00415 0.01096 1.74191 D17 1.84831 0.00014 0.00002 -0.01595 -0.01626 1.83204 D18 -1.30786 0.00041 0.00249 -0.01897 -0.01711 -1.32497 D19 -3.13129 -0.00011 -0.00083 0.00133 0.00077 -3.13052 D20 -0.00427 0.00015 0.00165 -0.00169 -0.00008 -0.00436 D21 0.00464 0.00005 -0.00057 0.00008 -0.00054 0.00411 D22 3.13166 0.00031 0.00190 -0.00294 -0.00139 3.13028 D23 -2.74966 0.00006 -0.06174 0.07962 0.01818 -2.73149 D24 0.40819 -0.00007 -0.06422 0.07955 0.01550 0.42370 D25 0.37815 0.00031 -0.05941 0.07678 0.01738 0.39553 D26 -2.74718 0.00018 -0.06189 0.07671 0.01471 -2.73247 D27 0.90275 -0.00035 0.06386 -0.06446 0.00164 0.90439 D28 0.00567 -0.00012 -0.00274 0.00227 -0.00223 0.00344 D29 3.11743 0.00056 0.00338 -0.00009 0.00353 3.12096 D30 -2.22157 -0.00049 0.06122 -0.06451 -0.00119 -2.22276 D31 -3.11866 -0.00027 -0.00538 0.00222 -0.00506 -3.12372 D32 -0.00690 0.00041 0.00074 -0.00013 0.00070 -0.00620 Item Value Threshold Converged? Maximum Force 0.006114 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.046573 0.001800 NO RMS Displacement 0.011658 0.001200 NO Predicted change in Energy=-3.630331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609677 -0.680291 -0.373841 2 1 0 -3.471208 -1.255619 -0.058454 3 1 0 -1.825330 -1.290794 -0.801970 4 6 0 -2.518745 0.638307 -0.245315 5 1 0 -1.654527 1.208715 -0.560118 6 1 0 -3.298834 1.254140 0.185378 7 6 0 0.964565 1.523011 0.483425 8 1 0 0.278026 1.155023 1.231257 9 1 0 0.921952 2.594429 0.353925 10 6 0 1.788871 0.737789 -0.207163 11 1 0 2.474451 1.160345 -0.948438 12 6 0 1.884313 -0.715854 -0.049421 13 1 0 2.841015 -1.142610 -0.367676 14 6 0 0.908192 -1.495504 0.422312 15 1 0 -0.062379 -1.127558 0.735696 16 1 0 1.004456 -2.566888 0.508666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082916 0.000000 3 H 1.082224 1.806368 0.000000 4 C 1.327964 2.128158 2.124175 0.000000 5 H 2.124936 3.102408 2.516984 1.082284 0.000000 6 H 2.128306 2.527460 3.102057 1.083183 1.805983 7 C 4.285399 5.262176 4.165724 3.667044 2.836795 8 H 3.779358 4.640184 3.813154 3.204558 2.635654 9 H 4.870917 5.856003 4.896796 4.002986 3.064950 10 C 4.624495 5.627096 4.187051 4.308933 3.493327 11 H 5.437505 6.479183 4.951531 5.069409 4.147480 12 C 4.505824 5.382660 3.828621 4.610753 4.060562 13 H 5.470266 6.320802 4.688853 5.649218 5.076973 14 C 3.697815 4.412236 3.002152 4.091793 3.852985 15 H 2.814223 3.502455 2.345008 3.180315 3.110023 16 H 4.171334 4.698151 3.369551 4.822313 4.740007 6 7 8 9 10 6 H 0.000000 7 C 4.282253 0.000000 8 H 3.727950 1.079816 0.000000 9 H 4.431683 1.080058 1.804506 0.000000 10 C 5.128883 1.331527 2.127390 2.124496 0.000000 11 H 5.884314 2.112229 3.094411 2.482539 1.094560 12 C 5.549866 2.478382 2.778575 3.470851 1.465288 13 H 6.614228 3.369120 3.795342 4.262508 2.160711 14 C 5.031476 3.019659 2.841971 4.090528 2.481820 15 H 4.055858 2.853729 2.360431 3.868830 2.792065 16 H 5.763946 4.090171 3.860371 5.164295 3.471110 11 12 13 14 15 11 H 0.000000 12 C 2.162549 0.000000 13 H 2.403176 1.094845 0.000000 14 C 3.374264 1.335364 2.117645 0.000000 15 H 3.808715 2.139046 3.106018 1.084251 0.000000 16 H 4.263367 2.124131 2.483846 1.079160 1.805920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.635173 -0.637385 -0.196376 2 1 0 -3.482684 -1.194289 0.183480 3 1 0 -1.893036 -1.265680 -0.671439 4 6 0 -2.512692 0.680446 -0.087708 5 1 0 -1.662546 1.232387 -0.467117 6 1 0 -3.250313 1.314015 0.389566 7 6 0 1.027515 1.508664 0.390004 8 1 0 0.388061 1.159729 1.187091 9 1 0 0.994652 2.579490 0.252976 10 6 0 1.788323 0.702645 -0.347879 11 1 0 2.428220 1.106213 -1.138907 12 6 0 1.869196 -0.751030 -0.182477 13 1 0 2.794040 -1.197747 -0.561676 14 6 0 0.914655 -1.508768 0.363308 15 1 0 -0.025381 -1.120642 0.739196 16 1 0 0.998047 -2.580907 0.453592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4602167 1.5902775 1.2324028 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4748105771 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000596 0.000076 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.710893688393E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 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 -0.000429847 0.000619928 0.000859695 2 1 0.000512933 0.000582328 -0.000382570 3 1 -0.000158540 -0.000131618 -0.000472948 4 6 -0.000803994 -0.000537378 0.000506796 5 1 0.000283515 0.000066426 -0.000190065 6 1 0.000497853 -0.000675044 -0.000471155 7 6 -0.002421472 0.003096235 0.001768206 8 1 -0.000690674 0.000023195 0.000988126 9 1 -0.000124273 0.000216077 0.000076279 10 6 0.002907238 0.000277277 -0.002384525 11 1 0.000005611 -0.000125480 -0.000313917 12 6 -0.000424862 -0.002828213 0.000326670 13 1 -0.000252638 -0.000211241 0.000412667 14 6 -0.000381030 0.000139759 -0.001468482 15 1 0.001442067 0.000040514 0.000001635 16 1 0.000038114 -0.000552765 0.000743590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096235 RMS 0.001048970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005107823 RMS 0.000788533 Search for a local minimum. Step number 20 out of a maximum of 86 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 19 20 DE= -7.10D-05 DEPred=-3.63D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.0482D+00 2.5355D-01 Trust test= 1.96D+00 RLast= 8.45D-02 DXMaxT set to 6.23D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00064 0.00098 0.00714 0.00969 Eigenvalues --- 0.01366 0.01766 0.01842 0.02155 0.02270 Eigenvalues --- 0.02557 0.02962 0.03080 0.03518 0.04070 Eigenvalues --- 0.06075 0.09396 0.12236 0.13170 0.14106 Eigenvalues --- 0.14918 0.15755 0.15997 0.16007 0.16062 Eigenvalues --- 0.16163 0.17538 0.20950 0.30321 0.34167 Eigenvalues --- 0.34328 0.34737 0.34868 0.35571 0.35866 Eigenvalues --- 0.35964 0.36026 0.37180 0.38659 0.57737 Eigenvalues --- 0.61613 0.72286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-7.60572456D-05. DidBck=T Rises=F RFO-DIIS coefs: -3.99358 1.64227 3.35131 Iteration 1 RMS(Cart)= 0.12360373 RMS(Int)= 0.04832578 Iteration 2 RMS(Cart)= 0.06066376 RMS(Int)= 0.00606097 Iteration 3 RMS(Cart)= 0.00627215 RMS(Int)= 0.00129947 Iteration 4 RMS(Cart)= 0.00002322 RMS(Int)= 0.00129930 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00129930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04641 -0.00083 -0.00568 0.00406 -0.00162 2.04479 R2 2.04511 0.00045 0.00274 -0.00275 -0.00034 2.04477 R3 2.50949 -0.00093 -0.00012 -0.00252 -0.00312 2.50637 R4 5.67325 -0.00010 -0.60420 0.34540 -0.25531 5.41794 R5 4.43142 0.00039 0.70848 -0.23230 0.47206 4.90348 R6 2.04522 0.00023 0.00256 -0.00270 -0.00035 2.04487 R7 2.04692 -0.00093 -0.00643 0.00438 -0.00204 2.04487 R8 5.36077 -0.00026 0.04313 0.02330 0.06609 5.42686 R9 4.98066 0.00018 -0.06532 0.11914 0.05459 5.03525 R10 2.04056 0.00103 0.00617 -0.00481 0.00149 2.04205 R11 2.04101 0.00021 0.00032 -0.00013 0.00020 2.04121 R12 2.51622 0.00511 0.00994 -0.00483 0.00534 2.52156 R13 2.06842 0.00017 -0.00052 0.00028 -0.00025 2.06817 R14 2.76899 0.00324 0.00715 -0.00355 0.00410 2.77310 R15 2.06896 -0.00026 -0.00120 0.00100 -0.00020 2.06876 R16 2.52347 -0.00072 0.00035 0.00091 0.00158 2.52505 R17 2.04894 -0.00100 -0.00591 -0.00089 -0.00754 2.04140 R18 2.03932 0.00061 0.00246 -0.00021 0.00225 2.04157 A1 1.97371 -0.00015 0.00215 -0.00173 0.00099 1.97470 A2 2.15774 -0.00044 -0.00111 -0.00016 -0.00069 2.15705 A3 2.15173 0.00059 -0.00102 0.00188 -0.00029 2.15143 A4 2.13772 0.00028 0.07318 -0.05199 0.02135 2.15907 A5 1.81954 0.00042 -0.06471 0.03302 -0.03422 1.78532 A6 2.15298 0.00024 -0.00279 0.00276 -0.00106 2.15192 A7 2.15760 -0.00033 -0.00067 -0.00070 -0.00086 2.15674 A8 1.97261 0.00008 0.00347 -0.00206 0.00192 1.97453 A9 2.33039 -0.00007 -0.26992 0.12051 -0.14839 2.18200 A10 1.95742 -0.00021 -0.27257 0.12558 -0.14620 1.81123 A11 1.60017 0.00039 0.09837 -0.03421 0.06348 1.66366 A12 1.89171 -0.00075 -0.05330 -0.00823 -0.06141 1.83030 A13 1.97797 -0.00039 -0.00441 0.00255 -0.00204 1.97593 A14 2.15534 0.00022 0.01023 -0.00742 0.00252 2.15787 A15 2.14986 0.00017 -0.00577 0.00485 -0.00047 2.14939 A16 2.10754 0.00021 -0.01166 0.00382 -0.00819 2.09935 A17 2.17672 -0.00006 0.01650 -0.00601 0.01127 2.18799 A18 1.99884 -0.00015 -0.00459 0.00195 -0.00301 1.99583 A19 1.99579 0.00039 0.00024 -0.00165 -0.00192 1.99387 A20 2.17685 -0.00001 0.01573 -0.00444 0.01225 2.18910 A21 2.11047 -0.00038 -0.01587 0.00613 -0.01026 2.10022 A22 2.07339 -0.00001 -0.35688 0.13939 -0.21698 1.85641 A23 1.75336 0.00009 -0.14414 0.07935 -0.06226 1.69110 A24 2.16314 -0.00057 -0.00125 -0.00319 -0.00568 2.15747 A25 2.14445 0.00043 0.00137 0.00392 0.00748 2.15192 A26 1.97537 0.00015 0.00024 -0.00088 -0.00158 1.97379 D1 -2.05148 -0.00007 0.25775 -0.10718 0.15054 -1.90093 D2 -1.97125 -0.00030 0.32010 -0.14568 0.17459 -1.79666 D3 1.08566 0.00024 0.26397 -0.10857 0.15514 1.24081 D4 1.16589 0.00002 0.32632 -0.14708 0.17919 1.34508 D5 3.13916 0.00007 0.00944 -0.00850 0.00113 3.14028 D6 -0.00112 -0.00005 0.00147 0.00076 0.00218 0.00106 D7 0.00249 -0.00027 0.00256 -0.00696 -0.00396 -0.00147 D8 -3.13779 -0.00040 -0.00540 0.00231 -0.00291 -3.14070 D9 -1.68124 0.00024 -0.27428 0.13767 -0.13860 -1.81984 D10 2.21103 -0.00046 0.08835 -0.06744 0.02318 2.23421 D11 -1.28662 -0.00005 0.12153 -0.07926 0.04223 -1.24439 D12 -1.42607 -0.00040 0.16231 -0.09847 0.06358 -1.36249 D13 1.85378 0.00006 0.12874 -0.08764 0.04128 1.89506 D14 1.71433 -0.00029 0.16952 -0.10686 0.06263 1.77696 D15 -2.34350 -0.00010 0.10843 -0.04357 0.06391 -2.27959 D16 1.74191 -0.00025 0.08796 -0.03180 0.05615 1.79806 D17 1.83204 0.00006 0.08140 -0.04850 0.03158 1.86363 D18 -1.32497 0.00028 0.10981 -0.06806 0.04026 -1.28471 D19 -3.13052 -0.00010 -0.01191 0.00327 -0.00921 -3.13974 D20 -0.00436 0.00012 0.01650 -0.01629 -0.00053 -0.00489 D21 0.00411 0.00003 -0.00290 -0.00020 -0.00342 0.00069 D22 3.13028 0.00025 0.02551 -0.01975 0.00526 3.13554 D23 -2.73149 0.00005 -0.69380 0.35375 -0.34076 -3.07225 D24 0.42370 -0.00003 -0.70467 0.34929 -0.35666 0.06703 D25 0.39553 0.00025 -0.66700 0.33530 -0.33258 0.06295 D26 -2.73247 0.00018 -0.67788 0.33084 -0.34848 -3.08095 D27 0.90439 -0.00022 0.61549 -0.29749 0.32164 1.22603 D28 0.00344 -0.00014 -0.01560 0.01855 -0.00024 0.00320 D29 3.12096 0.00043 0.01536 0.01037 0.02544 -3.13678 D30 -2.22276 -0.00031 0.60384 -0.30216 0.30476 -1.91800 D31 -3.12372 -0.00023 -0.02724 0.01387 -0.01711 -3.14083 D32 -0.00620 0.00034 0.00371 0.00569 0.00856 0.00237 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.771871 0.001800 NO RMS Displacement 0.182495 0.001200 NO Predicted change in Energy=-6.432113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469611 -0.670063 -0.371252 2 1 0 -3.285164 -1.274952 0.002686 3 1 0 -1.650679 -1.257206 -0.765503 4 6 0 -2.470079 0.656087 -0.350380 5 1 0 -1.651218 1.256371 -0.724637 6 1 0 -3.285849 1.248064 0.043352 7 6 0 0.915903 1.511814 0.536987 8 1 0 0.169120 1.127423 1.216888 9 1 0 0.940168 2.590966 0.497107 10 6 0 1.729587 0.736568 -0.182321 11 1 0 2.468351 1.185048 -0.853789 12 6 0 1.743580 -0.730664 -0.160631 13 1 0 2.532197 -1.181699 -0.771451 14 6 0 0.897004 -1.503237 0.526300 15 1 0 0.100349 -1.115218 1.144153 16 1 0 0.941482 -2.582659 0.520755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082057 0.000000 3 H 1.082045 1.806093 0.000000 4 C 1.326315 2.125543 2.122366 0.000000 5 H 2.122686 3.099415 2.513909 1.082101 0.000000 6 H 2.125407 2.523344 3.099098 1.082101 1.806072 7 C 4.128825 5.069567 3.993908 3.603410 2.871769 8 H 3.565957 4.379243 3.595553 3.105456 2.664541 9 H 4.797390 5.748322 4.807817 4.011455 3.160551 10 C 4.432558 5.406308 3.967548 4.203798 3.463256 11 H 5.296956 6.315701 4.789447 4.992125 4.122210 12 C 4.218887 5.060749 3.487708 4.440046 3.973797 13 H 5.043809 5.869384 4.183562 5.345795 4.842245 14 C 3.582440 4.220997 2.867050 4.094936 3.959005 15 H 3.016506 3.576332 2.594811 3.460961 3.490673 16 H 4.011141 4.454551 3.182858 4.784047 4.797004 6 7 8 9 10 6 H 0.000000 7 C 4.238864 0.000000 8 H 3.650829 1.080605 0.000000 9 H 4.457410 1.080161 1.804040 0.000000 10 C 5.046500 1.334351 2.132044 2.126875 0.000000 11 H 5.824058 2.109769 3.094752 2.477271 1.094429 12 C 5.408524 2.490065 2.798030 3.480132 1.467459 13 H 6.357462 3.402856 3.856122 4.286817 2.161251 14 C 5.029827 3.015130 2.815511 4.094535 2.492402 15 H 4.273547 2.816927 2.244874 3.854837 2.800547 16 H 5.724743 4.094586 3.853032 5.173680 3.483202 11 12 13 14 15 11 H 0.000000 12 C 2.162339 0.000000 13 H 2.369039 1.094738 0.000000 14 C 3.405973 1.336201 2.112203 0.000000 15 H 3.858812 2.133202 3.096425 1.080260 0.000000 16 H 4.291424 2.130149 2.482511 1.080352 1.802641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.482068 -0.656755 -0.172780 2 1 0 -3.267407 -1.256222 0.268501 3 1 0 -1.701626 -1.249358 -0.631641 4 6 0 -2.473481 0.669416 -0.155213 5 1 0 -1.684897 1.264258 -0.597073 6 1 0 -3.250788 1.266834 0.302857 7 6 0 0.978733 1.507553 0.448366 8 1 0 0.288332 1.128800 1.188367 9 1 0 1.005601 2.586467 0.403961 10 6 0 1.726148 0.726229 -0.333551 11 1 0 2.409604 1.169131 -1.064646 12 6 0 1.733763 -0.741013 -0.309465 13 1 0 2.466919 -1.197772 -0.982001 14 6 0 0.942342 -1.507357 0.446712 15 1 0 0.201404 -1.113553 1.127074 16 1 0 0.980241 -2.587024 0.440190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3104826 1.7040756 1.3098885 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1987254592 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002621 -0.002095 -0.005348 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712491295193E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0034 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 -0.000502271 -0.001426320 0.000289493 2 1 0.000219476 0.000177674 -0.000176804 3 1 0.000280588 -0.000320032 -0.000216899 4 6 -0.000455969 0.001463796 0.000548910 5 1 0.000289209 0.000261639 -0.000200666 6 1 0.000211720 -0.000163546 -0.000224947 7 6 -0.000827190 0.000554560 0.000503698 8 1 -0.000426106 -0.000055199 0.000461702 9 1 0.000024083 0.000026373 -0.000024216 10 6 0.000831676 -0.000001816 -0.000585109 11 1 0.000149899 -0.000079933 -0.000282445 12 6 -0.000242574 -0.001680270 0.000475074 13 1 -0.000042300 -0.000069699 -0.000028657 14 6 0.000866886 0.000814496 -0.000709357 15 1 -0.000612317 0.000261041 0.000445547 16 1 0.000235190 0.000237235 -0.000275326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680270 RMS 0.000546319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559771 RMS 0.000343740 Search for a local minimum. Step number 21 out of a maximum of 86 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 9 10 11 12 13 14 16 15 18 20 21 DE= 1.60D-04 DEPred=-6.43D-04 R=-2.48D-01 Trust test=-2.48D-01 RLast= 1.11D+00 DXMaxT set to 3.12D-01 ITU= -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00002 0.00051 0.00079 0.00712 0.00794 Eigenvalues --- 0.01348 0.01660 0.01821 0.02165 0.02250 Eigenvalues --- 0.02321 0.02992 0.03251 0.03838 0.04580 Eigenvalues --- 0.05975 0.08760 0.09874 0.12409 0.14329 Eigenvalues --- 0.14985 0.15723 0.15956 0.16004 0.16085 Eigenvalues --- 0.16442 0.16843 0.21146 0.29141 0.33732 Eigenvalues --- 0.34287 0.34698 0.35224 0.35736 0.35867 Eigenvalues --- 0.35971 0.36496 0.37098 0.45275 0.56688 Eigenvalues --- 0.59905 2.39517 Eigenvalue 1 is 2.46D-05 Eigenvector: R5 D24 D23 D26 D25 1 0.42446 -0.32252 -0.31342 -0.31242 -0.30332 D27 D30 R4 A22 D4 1 0.27506 0.26546 -0.25277 -0.20829 0.15780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-2.14382808D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81930 -2.72696 1.63135 1.27632 Iteration 1 RMS(Cart)= 0.09451419 RMS(Int)= 0.00966304 Iteration 2 RMS(Cart)= 0.00805429 RMS(Int)= 0.00742652 Iteration 3 RMS(Cart)= 0.00006677 RMS(Int)= 0.00742639 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00742639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04479 -0.00033 -0.00141 -0.00037 -0.00178 2.04301 R2 2.04477 0.00045 0.00184 0.00050 0.00572 2.05049 R3 2.50637 0.00145 0.00153 0.00078 0.00718 2.51355 R4 5.41794 0.00010 -0.20753 -0.00692 -0.22522 5.19272 R5 4.90348 -0.00007 0.14760 -0.02777 0.13010 5.03358 R6 2.04487 0.00029 0.00124 0.00056 0.00379 2.04866 R7 2.04487 -0.00033 -0.00158 -0.00036 -0.00195 2.04293 R8 5.42686 -0.00011 0.00569 -0.00253 0.00465 5.43151 R9 5.03525 0.00004 -0.08026 -0.02579 -0.10696 4.92829 R10 2.04205 0.00056 0.00160 0.00049 0.00117 2.04321 R11 2.04121 0.00003 0.00015 0.00007 0.00022 2.04143 R12 2.52156 0.00156 0.00176 0.00161 -0.00034 2.52121 R13 2.06817 0.00024 0.00005 0.00034 0.00038 2.06855 R14 2.77310 0.00056 0.00018 0.00083 -0.00388 2.76921 R15 2.06876 0.00001 -0.00007 0.00001 -0.00006 2.06870 R16 2.52505 -0.00122 0.00015 -0.00095 -0.00265 2.52241 R17 2.04140 0.00079 0.00229 -0.00012 0.00548 2.04687 R18 2.04157 -0.00023 0.00023 -0.00018 0.00005 2.04162 A1 1.97470 0.00000 0.00067 0.00013 -0.00190 1.97280 A2 2.15705 0.00002 -0.00022 0.00023 -0.00268 2.15437 A3 2.15143 -0.00002 -0.00045 -0.00036 0.00457 2.15601 A4 2.15907 0.00006 0.03230 0.00384 0.02875 2.18782 A5 1.78532 -0.00009 -0.01121 0.00343 0.01262 1.79795 A6 2.15192 -0.00018 -0.00149 -0.00022 0.00231 2.15423 A7 2.15674 0.00011 0.00035 0.00016 -0.00151 2.15523 A8 1.97453 0.00007 0.00113 0.00006 -0.00080 1.97372 A9 2.18200 -0.00010 -0.07556 0.00263 -0.07547 2.10653 A10 1.81123 -0.00019 -0.07658 0.00265 -0.07520 1.73602 A11 1.66366 -0.00005 0.02752 0.00510 0.03705 1.70071 A12 1.83030 0.00005 0.00870 0.00705 0.01065 1.84096 A13 1.97593 -0.00012 -0.00113 -0.00007 -0.00042 1.97551 A14 2.15787 0.00023 0.00320 0.00044 -0.00034 2.15753 A15 2.14939 -0.00012 -0.00205 -0.00037 0.00076 2.15015 A16 2.09935 0.00025 -0.00277 -0.00001 0.00541 2.10475 A17 2.18799 -0.00010 0.00240 0.00095 -0.01309 2.17490 A18 1.99583 -0.00015 0.00047 -0.00095 0.00769 2.00352 A19 1.99387 0.00017 0.00158 0.00005 0.00798 2.00185 A20 2.18910 -0.00019 0.00234 0.00039 -0.00995 2.17915 A21 2.10022 0.00002 -0.00394 -0.00044 0.00197 2.10219 A22 1.85641 0.00030 -0.08663 0.00608 -0.09181 1.76460 A23 1.69110 -0.00006 -0.04886 0.00384 -0.05581 1.63529 A24 2.15747 0.00031 0.00441 -0.00027 0.01394 2.17140 A25 2.15192 -0.00049 -0.00548 -0.00034 -0.02025 2.13167 A26 1.97379 0.00017 0.00104 0.00061 0.00631 1.98011 D1 -1.90093 -0.00010 0.07106 -0.00131 0.07552 -1.82541 D2 -1.79666 -0.00011 0.08972 -0.00178 0.07912 -1.71754 D3 1.24081 -0.00009 0.07222 -0.00084 0.08019 1.32100 D4 1.34508 -0.00009 0.09088 -0.00131 0.08379 1.42887 D5 3.14028 -0.00002 0.00344 0.00100 0.00329 -3.13961 D6 0.00106 -0.00005 -0.00026 -0.00050 -0.00238 -0.00132 D7 -0.00147 -0.00004 0.00215 0.00048 -0.00185 -0.00332 D8 -3.14070 -0.00007 -0.00154 -0.00102 -0.00752 3.13496 D9 -1.81984 -0.00034 -0.07772 0.00164 -0.05338 -1.87322 D10 2.23421 0.00011 0.03439 -0.00207 0.01554 2.24975 D11 -1.24439 0.00006 0.05209 0.00342 0.05353 -1.19085 D12 -1.36249 -0.00004 0.06298 0.00200 0.05881 -1.30368 D13 1.89506 0.00009 0.05544 0.00478 0.05867 1.95374 D14 1.77696 -0.00001 0.06632 0.00335 0.06395 1.84091 D15 -2.27959 -0.00009 0.02460 -0.00209 0.02187 -2.25772 D16 1.79806 0.00004 0.01233 -0.00591 0.00169 1.79975 D17 1.86363 -0.00013 0.04165 0.00870 0.05430 1.91792 D18 -1.28471 -0.00010 0.05176 0.00699 0.06469 -1.22002 D19 -3.13974 0.00000 -0.00364 -0.00075 -0.00475 3.13870 D20 -0.00489 0.00003 0.00646 -0.00247 0.00564 0.00075 D21 0.00069 -0.00005 0.00005 -0.00304 -0.00241 -0.00172 D22 3.13554 -0.00002 0.01016 -0.00476 0.00799 -3.13966 D23 -3.07225 -0.00002 -0.22093 0.00136 -0.22092 2.99002 D24 0.06703 0.00000 -0.21952 -0.00092 -0.21857 -0.15153 D25 0.06295 0.00000 -0.21141 -0.00026 -0.21106 -0.14811 D26 -3.08095 0.00003 -0.20999 -0.00254 -0.20871 2.99352 D27 1.22603 0.00008 0.17463 -0.00579 0.14980 1.37583 D28 0.00320 -0.00006 -0.00365 0.00319 0.00683 0.01004 D29 -3.13678 -0.00003 -0.00230 0.00398 0.00244 -3.13434 D30 -1.91800 0.00010 0.17609 -0.00820 0.15228 -1.76573 D31 -3.14083 -0.00003 -0.00219 0.00078 0.00931 -3.13152 D32 0.00237 0.00000 -0.00084 0.00157 0.00493 0.00729 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.381302 0.001800 NO RMS Displacement 0.099187 0.001200 NO Predicted change in Energy=-7.409226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380298 -0.663200 -0.346204 2 1 0 -3.168565 -1.283950 0.056429 3 1 0 -1.534854 -1.235640 -0.713515 4 6 0 -2.443869 0.664624 -0.391444 5 1 0 -1.654101 1.286879 -0.796847 6 1 0 -3.289117 1.233932 -0.030668 7 6 0 0.881017 1.497209 0.541112 8 1 0 0.075577 1.104963 1.146464 9 1 0 0.940553 2.575689 0.559395 10 6 0 1.718451 0.731221 -0.160296 11 1 0 2.516138 1.181642 -0.759490 12 6 0 1.664797 -0.732381 -0.209308 13 1 0 2.330421 -1.189999 -0.948169 14 6 0 0.885343 -1.493441 0.562008 15 1 0 0.197825 -1.109278 1.305626 16 1 0 0.885825 -2.571627 0.493170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081115 0.000000 3 H 1.085071 1.806698 0.000000 4 C 1.330114 2.126668 2.130972 0.000000 5 H 2.129143 3.103360 2.526711 1.084106 0.000000 6 H 2.127116 2.522270 3.105238 1.081071 1.806408 7 C 4.011343 4.936484 3.857329 3.552143 2.874230 8 H 3.374282 4.173672 3.395796 2.984403 2.607937 9 H 4.726369 5.659915 4.719552 4.001321 3.198852 10 C 4.333441 5.290634 3.841691 4.169264 3.476789 11 H 5.248746 6.249857 4.717617 5.000443 4.171734 12 C 4.048003 4.871985 3.277997 4.343493 3.929084 13 H 4.778154 5.590786 3.872660 5.152030 4.694065 14 C 3.489780 4.090680 2.747867 4.080437 4.003180 15 H 3.094228 3.594939 2.663658 3.606289 3.686678 16 H 3.874817 4.276323 3.016727 4.726809 4.796190 6 7 8 9 10 6 H 0.000000 7 C 4.217376 0.000000 8 H 3.566993 1.081222 0.000000 9 H 4.476448 1.080277 1.804403 0.000000 10 C 5.034407 1.334169 2.132214 2.127238 0.000000 11 H 5.851059 2.113000 3.097560 2.483001 1.094631 12 C 5.332876 2.479619 2.782008 3.472573 1.465405 13 H 6.188413 3.397030 3.839096 4.287760 2.164795 14 C 5.021548 2.990726 2.783705 4.069506 2.482925 15 H 4.408523 2.800894 2.223317 3.832426 2.801547 16 H 5.673343 4.069121 3.821074 5.148033 3.468298 11 12 13 14 15 11 H 0.000000 12 C 2.165863 0.000000 13 H 2.386372 1.094707 0.000000 14 C 3.400283 1.334800 2.112099 0.000000 15 H 3.858444 2.142215 3.103881 1.083157 0.000000 16 H 4.279498 2.117333 2.464389 1.080381 1.808838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.384933 -0.665653 -0.149171 2 1 0 -3.134834 -1.288688 0.318038 3 1 0 -1.573741 -1.235832 -0.589900 4 6 0 -2.453595 0.662217 -0.184552 5 1 0 -1.702440 1.286768 -0.654645 6 1 0 -3.265153 1.229284 0.249640 7 6 0 0.938488 1.496402 0.460143 8 1 0 0.188733 1.101225 1.131518 9 1 0 0.998224 2.574900 0.476632 10 6 0 1.713067 0.733687 -0.313355 11 1 0 2.455567 1.187009 -0.977742 12 6 0 1.656951 -0.729828 -0.362185 13 1 0 2.256798 -1.184290 -1.157190 14 6 0 0.947807 -1.494290 0.471125 15 1 0 0.326637 -1.113326 1.272526 16 1 0 0.943500 -2.572258 0.399090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3078582 1.7766644 1.3605554 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8349902320 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001631 -0.000792 -0.003045 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712984665940E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0034 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 0.000212579 0.003229546 -0.000699908 2 1 0.000021522 0.000039091 0.000055265 3 1 -0.000727237 0.001148700 0.000476243 4 6 0.000734055 -0.003495321 -0.000269133 5 1 -0.000486918 -0.000801027 0.000258598 6 1 0.000050497 -0.000059690 0.000117627 7 6 -0.000753934 0.002065905 0.000641264 8 1 -0.000443157 0.000056462 0.000226276 9 1 0.000056883 -0.000026382 0.000016956 10 6 0.001032105 0.001271024 -0.000760701 11 1 -0.000059287 -0.000306356 0.000083820 12 6 0.000085248 -0.000671616 -0.000521302 13 1 0.000199782 0.000249674 0.000262552 14 6 -0.000440380 -0.002097135 -0.000043879 15 1 0.001332013 -0.000092741 -0.000691416 16 1 -0.000813772 -0.000510135 0.000847739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495321 RMS 0.000969352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769387 RMS 0.000729305 Search for a local minimum. Step number 22 out of a maximum of 86 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 21 22 DE= 4.93D-05 DEPred=-7.41D-04 R=-6.66D-02 Trust test=-6.66D-02 RLast= 6.22D-01 DXMaxT set to 1.56D-01 ITU= -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00004 0.00030 0.00108 0.00772 0.00905 Eigenvalues --- 0.01325 0.01752 0.01839 0.02142 0.02200 Eigenvalues --- 0.02343 0.02972 0.03122 0.03880 0.04315 Eigenvalues --- 0.05318 0.09827 0.11106 0.12894 0.14476 Eigenvalues --- 0.14631 0.15671 0.15806 0.15971 0.16005 Eigenvalues --- 0.16119 0.17970 0.20836 0.26163 0.33845 Eigenvalues --- 0.34315 0.34876 0.35216 0.35735 0.35872 Eigenvalues --- 0.36004 0.36412 0.37496 0.42701 0.55585 Eigenvalues --- 0.59199 0.80200 Eigenvalue 1 is 4.32D-05 Eigenvector: D24 D23 D26 D25 R4 1 -0.36335 -0.35882 -0.35336 -0.34883 -0.28922 R5 D27 D30 R9 D4 1 0.22942 0.21970 0.21492 -0.17064 0.15000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.91543811D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.177D+01 DidBck=T Rises=T En-DIIS coefs: 0.10292 0.18855 0.00000 0.70853 0.00000 Iteration 1 RMS(Cart)= 0.14468607 RMS(Int)= 0.21062264 Iteration 2 RMS(Cart)= 0.12705029 RMS(Int)= 0.12216519 Iteration 3 RMS(Cart)= 0.09417163 RMS(Int)= 0.04875248 Iteration 4 RMS(Cart)= 0.05566601 RMS(Int)= 0.01687799 Iteration 5 RMS(Cart)= 0.00254217 RMS(Int)= 0.01676024 Iteration 6 RMS(Cart)= 0.00004367 RMS(Int)= 0.01676022 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.01676022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04301 -0.00002 0.00307 -0.00255 0.00052 2.04353 R2 2.05049 -0.00076 -0.00437 -0.00853 -0.00742 2.04307 R3 2.51355 -0.00377 -0.00352 -0.01493 -0.00322 2.51033 R4 5.19272 0.00010 0.36634 0.39613 0.76015 5.95287 R5 5.03358 0.00017 -0.47718 0.17684 -0.29731 4.73628 R6 2.04866 -0.00066 -0.00301 -0.00477 0.00399 2.05266 R7 2.04293 -0.00003 0.00354 -0.00277 0.00077 2.04370 R8 5.43151 0.00001 -0.05015 -0.27877 -0.31944 5.11207 R9 4.92829 -0.00002 0.02521 0.71547 0.73074 5.65903 R10 2.04321 0.00042 -0.00244 0.00534 0.01404 2.05725 R11 2.04143 -0.00002 -0.00029 0.00005 -0.00024 2.04118 R12 2.52121 0.00195 -0.00422 0.01359 0.00385 2.52506 R13 2.06855 -0.00022 -0.00003 -0.00072 -0.00075 2.06780 R14 2.76921 0.00246 -0.00070 0.02563 0.00873 2.77794 R15 2.06870 -0.00016 0.00045 -0.00242 -0.00197 2.06673 R16 2.52241 0.00135 0.00147 0.00256 -0.01015 2.51226 R17 2.04687 -0.00122 0.00267 0.00771 0.01295 2.05982 R18 2.04162 0.00045 -0.00185 0.00043 -0.00143 2.04020 A1 1.97280 -0.00020 0.00103 0.00884 -0.00357 1.96922 A2 2.15437 -0.00026 0.00295 0.00770 -0.00274 2.15163 A3 2.15601 0.00046 -0.00397 -0.01650 0.00632 2.16233 A4 2.18782 0.00067 -0.03508 -0.18049 -0.20452 1.98330 A5 1.79795 0.00087 0.01803 -0.15623 -0.11728 1.68067 A6 2.15423 0.00045 -0.00176 -0.01363 0.01642 2.17065 A7 2.15523 -0.00029 0.00228 0.00603 -0.00766 2.14756 A8 1.97372 -0.00017 -0.00053 0.00758 -0.00890 1.96482 A9 2.10653 0.00022 0.17314 0.09736 0.26629 2.37282 A10 1.73602 0.00019 0.17162 0.06371 0.27921 2.01523 A11 1.70071 0.00061 -0.07714 -0.12153 -0.21032 1.49039 A12 1.84096 -0.00080 0.04656 -0.29157 -0.25920 1.58176 A13 1.97551 -0.00011 0.00195 -0.00457 0.01270 1.98821 A14 2.15753 -0.00005 -0.00165 0.01249 0.02191 2.17944 A15 2.15015 0.00016 -0.00031 -0.00791 -0.03472 2.11543 A16 2.10475 0.00009 0.00108 -0.00702 0.00836 2.11311 A17 2.17490 0.00031 0.00245 0.03215 0.00601 2.18091 A18 2.00352 -0.00040 -0.00359 -0.02513 -0.01437 1.98915 A19 2.00185 -0.00031 -0.00499 -0.01426 0.00548 2.00733 A20 2.17915 0.00017 -0.00077 0.01458 -0.03565 2.14350 A21 2.10219 0.00014 0.00568 -0.00032 0.02999 2.13218 A22 1.76460 -0.00059 0.24319 -0.01721 0.20275 1.96735 A23 1.63529 0.00025 0.09050 0.11735 0.19697 1.83226 A24 2.17140 -0.00128 -0.00576 -0.02758 -0.04650 2.12490 A25 2.13167 0.00152 0.00960 0.03983 0.05158 2.18326 A26 1.98011 -0.00024 -0.00408 -0.01221 -0.00508 1.97502 D1 -1.82541 0.00022 -0.17435 -0.13864 -0.30639 -2.13180 D2 -1.71754 -0.00001 -0.19513 -0.15203 -0.32593 -2.04347 D3 1.32100 0.00044 -0.18206 -0.14751 -0.31308 1.00792 D4 1.42887 0.00022 -0.20284 -0.16090 -0.33262 1.09625 D5 -3.13961 0.00012 -0.00372 0.00901 0.02529 -3.11432 D6 -0.00132 -0.00003 0.00029 0.00280 0.00836 0.00704 D7 -0.00332 -0.00013 0.00479 0.01879 0.03266 0.02934 D8 3.13496 -0.00028 0.00880 0.01258 0.01573 -3.13249 D9 -1.87322 0.00074 0.14728 0.02140 0.19133 -1.68189 D10 2.24975 -0.00079 -0.02689 -0.04921 -0.07831 2.17144 D11 -1.19085 -0.00032 -0.06848 -0.25775 -0.34737 -1.53822 D12 -1.30368 -0.00053 -0.08890 -0.26205 -0.35728 -1.66096 D13 1.95374 -0.00019 -0.07212 -0.25213 -0.33199 1.62174 D14 1.84091 -0.00040 -0.09253 -0.25642 -0.34191 1.49900 D15 -2.25772 -0.00010 -0.06853 -0.00991 -0.03631 -2.29403 D16 1.79975 -0.00025 -0.04906 0.16349 0.07300 1.87275 D17 1.91792 0.00029 -0.05956 -0.38920 -0.43354 1.48439 D18 -1.22002 0.00055 -0.07444 -0.38971 -0.44310 -1.66312 D19 3.13870 -0.00021 0.01025 0.00836 0.02047 -3.12402 D20 0.00075 0.00005 -0.00463 0.00786 0.01090 0.01166 D21 -0.00172 0.00004 0.00496 0.00636 0.00269 0.00097 D22 -3.13966 0.00030 -0.00991 0.00586 -0.00687 3.13665 D23 2.99002 -0.00028 0.42674 0.54763 0.97370 -2.31946 D24 -0.15153 -0.00017 0.43779 0.55714 0.99340 0.84187 D25 -0.14811 -0.00003 0.41267 0.54713 0.96470 0.81659 D26 2.99352 0.00008 0.42372 0.55664 0.98440 -2.30526 D27 1.37583 -0.00064 -0.36343 -0.16281 -0.52532 0.85051 D28 0.01004 -0.00031 -0.00438 -0.03713 -0.03906 -0.02902 D29 -3.13434 -0.00023 -0.02272 -0.01757 -0.03733 3.11152 D30 -1.76573 -0.00053 -0.35169 -0.15279 -0.50422 -2.26995 D31 -3.13152 -0.00020 0.00736 -0.02711 -0.01796 3.13371 D32 0.00729 -0.00012 -0.01098 -0.00755 -0.01623 -0.00894 Item Value Threshold Converged? Maximum Force 0.003769 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 1.245731 0.001800 NO RMS Displacement 0.397902 0.001200 NO Predicted change in Energy=-8.444373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572919 -0.675673 -0.515987 2 1 0 -3.493922 -1.179265 -0.256076 3 1 0 -1.862834 -1.326812 -1.006572 4 6 0 -2.344556 0.606661 -0.254951 5 1 0 -1.436672 1.136078 -0.529427 6 1 0 -3.061927 1.243758 0.244134 7 6 0 0.984372 1.559576 0.600723 8 1 0 0.659199 1.289677 1.604006 9 1 0 0.821756 2.598101 0.352248 10 6 0 1.553722 0.720486 -0.269456 11 1 0 1.872119 1.063083 -1.258698 12 6 0 1.819067 -0.703086 -0.016473 13 1 0 2.822573 -1.041949 -0.288957 14 6 0 0.904950 -1.528461 0.484056 15 1 0 -0.090949 -1.181896 0.760095 16 1 0 1.051164 -2.583638 0.659598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081390 0.000000 3 H 1.081146 1.801517 0.000000 4 C 1.328409 2.123811 2.129626 0.000000 5 H 2.138616 3.109310 2.544623 1.086219 0.000000 6 H 2.121587 2.511548 3.099987 1.081481 1.803176 7 C 4.347149 5.318879 4.361332 3.566789 2.705188 8 H 4.336307 5.177257 4.474570 3.597885 2.994629 9 H 4.795336 5.767463 4.945539 3.789466 2.831141 10 C 4.363394 5.393324 4.050632 3.899966 3.030306 11 H 4.830451 5.901506 4.441288 4.358460 3.388992 12 C 4.420386 5.339664 3.863382 4.371277 3.774319 13 H 5.412674 6.318073 4.748595 5.423863 4.789864 14 C 3.717917 4.474350 3.150121 3.957798 3.689188 15 H 2.836340 3.551456 2.506330 3.050901 2.974364 16 H 4.261022 4.844433 3.584287 4.748191 4.630269 6 7 8 9 10 6 H 0.000000 7 C 4.074240 0.000000 8 H 3.962087 1.088650 0.000000 9 H 4.114477 1.080148 1.818048 0.000000 10 C 4.673521 1.336205 2.152675 2.108964 0.000000 11 H 5.161003 2.119445 3.117305 2.460628 1.094234 12 C 5.261389 2.489435 2.818217 3.468201 1.470022 13 H 6.335297 3.307333 3.701348 4.202902 2.171760 14 C 4.845500 3.091260 3.042463 4.129505 2.458952 15 H 3.869977 2.949132 2.717274 3.909955 2.717347 16 H 5.633745 4.144170 4.006009 5.195913 3.468853 11 12 13 14 15 11 H 0.000000 12 C 2.159928 0.000000 13 H 2.504979 1.093664 0.000000 14 C 3.269359 1.329429 2.124034 0.000000 15 H 3.601262 2.116713 3.099791 1.090009 0.000000 16 H 4.201476 2.140846 2.532676 1.079626 1.810912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.619008 -0.609017 -0.216621 2 1 0 -3.518469 -1.076799 0.159617 3 1 0 -1.986478 -1.294906 -0.762825 4 6 0 -2.327855 0.672455 -0.022380 5 1 0 -1.442353 1.166040 -0.412423 6 1 0 -2.967052 1.344773 0.533512 7 6 0 1.100822 1.546329 0.427629 8 1 0 0.882959 1.314363 1.468727 9 1 0 0.939807 2.582075 0.166816 10 6 0 1.545851 0.666456 -0.474157 11 1 0 1.760544 0.971653 -1.502802 12 6 0 1.798891 -0.757028 -0.208399 13 1 0 2.755873 -1.133857 -0.580269 14 6 0 0.924461 -1.539875 0.416025 15 1 0 -0.024355 -1.155486 0.790341 16 1 0 1.060549 -2.593774 0.606731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2453121 1.7101291 1.3136586 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1299970329 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.010663 -0.011321 0.013116 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712150416635E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0034 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 0.000711019 0.001726745 0.000747436 2 1 0.000001749 -0.000176046 0.000448473 3 1 0.000396204 0.000469143 -0.000707739 4 6 -0.000541046 0.000028150 -0.001684763 5 1 -0.000648297 -0.002533369 0.000955153 6 1 -0.000091126 0.000271889 0.000223326 7 6 0.001749658 -0.002163616 -0.001147603 8 1 0.001617124 -0.000035101 -0.004997065 9 1 -0.001042526 0.001108321 0.002102824 10 6 -0.000429851 0.002300286 0.002578967 11 1 0.000073056 0.000162900 -0.000093878 12 6 0.002977037 0.001224363 -0.000754831 13 1 -0.000444334 0.000361797 -0.000201347 14 6 -0.007167219 -0.001488231 0.003451697 15 1 0.001543205 -0.002263442 -0.000489833 16 1 0.001295347 0.001006211 -0.000430818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007167219 RMS 0.001820835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685190 RMS 0.001247121 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 23 20 DE= 1.26D-04 DEPred=-8.44D-04 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.44D+00 DXMaxT set to 7.79D-02 ITU= -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50355. Iteration 1 RMS(Cart)= 0.11117136 RMS(Int)= 0.01746609 Iteration 2 RMS(Cart)= 0.01726981 RMS(Int)= 0.00209222 Iteration 3 RMS(Cart)= 0.00022430 RMS(Int)= 0.00208272 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00208272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04353 0.00019 0.00145 0.00000 0.00145 2.04498 R2 2.04307 0.00008 0.00103 0.00000 0.00126 2.04433 R3 2.51033 -0.00166 -0.00042 0.00000 -0.00107 2.50926 R4 5.95287 -0.00032 -0.14080 0.00000 -0.14043 5.81243 R5 4.73628 0.00025 -0.15351 0.00000 -0.15423 4.58205 R6 2.05266 -0.00090 -0.00374 0.00000 -0.00470 2.04795 R7 2.04370 0.00032 0.00162 0.00000 0.00162 2.04532 R8 5.11207 0.00139 0.12523 0.00000 0.12414 5.23620 R9 5.65903 -0.00108 -0.34159 0.00000 -0.33978 5.31924 R10 2.05725 -0.00431 -0.00841 0.00000 -0.01020 2.04705 R11 2.04118 0.00074 -0.00009 0.00000 -0.00009 2.04110 R12 2.52506 -0.00418 -0.00445 0.00000 -0.00480 2.52026 R13 2.06780 0.00016 0.00031 0.00000 0.00031 2.06811 R14 2.77794 0.00046 -0.00450 0.00000 -0.00362 2.77432 R15 2.06673 -0.00047 0.00112 0.00000 0.00112 2.06785 R16 2.51226 0.00469 0.00565 0.00000 0.00675 2.51901 R17 2.05982 -0.00229 -0.00548 0.00000 -0.00562 2.05419 R18 2.04020 -0.00088 -0.00044 0.00000 -0.00044 2.03975 A1 1.96922 0.00001 0.00226 0.00000 0.00230 1.97153 A2 2.15163 -0.00004 0.00308 0.00000 0.00311 2.15474 A3 2.16233 0.00002 -0.00534 0.00000 -0.00541 2.15692 A4 1.98330 -0.00095 0.07776 0.00000 0.07760 2.06090 A5 1.68067 -0.00026 0.06993 0.00000 0.07000 1.75067 A6 2.17065 0.00015 -0.00890 0.00000 -0.01011 2.16054 A7 2.14756 0.00007 0.00505 0.00000 0.00568 2.15324 A8 1.96482 -0.00022 0.00392 0.00000 0.00456 1.96938 A9 2.37282 0.00098 -0.02137 0.00000 -0.01910 2.35372 A10 2.01523 0.00148 -0.02911 0.00000 -0.03522 1.98001 A11 1.49039 0.00040 0.05528 0.00000 0.05915 1.54954 A12 1.58176 0.00041 0.15607 0.00000 0.15826 1.74002 A13 1.98821 -0.00013 -0.00516 0.00000 -0.00709 1.98112 A14 2.17944 -0.00235 -0.01213 0.00000 -0.01552 2.16392 A15 2.11543 0.00247 0.01733 0.00000 0.02268 2.13811 A16 2.11311 0.00068 -0.00281 0.00000 -0.00378 2.10933 A17 2.18091 -0.00159 -0.00211 0.00000 -0.00014 2.18077 A18 1.98915 0.00091 0.00488 0.00000 0.00389 1.99304 A19 2.00733 -0.00072 -0.00581 0.00000 -0.00765 1.99968 A20 2.14350 0.00085 0.01679 0.00000 0.02043 2.16393 A21 2.13218 -0.00013 -0.01093 0.00000 -0.01273 2.11945 A22 1.96735 -0.00092 0.05339 0.00000 0.05429 2.02164 A23 1.83226 0.00173 -0.03973 0.00000 -0.03974 1.79252 A24 2.12490 0.00201 0.01926 0.00000 0.02074 2.14564 A25 2.18326 -0.00159 -0.01954 0.00000 -0.02098 2.16228 A26 1.97502 -0.00042 0.00018 0.00000 0.00017 1.97520 D1 -2.13180 0.00034 0.04045 0.00000 0.03906 -2.09274 D2 -2.04347 0.00111 0.03637 0.00000 0.03474 -2.00872 D3 1.00792 0.00019 0.03915 0.00000 0.03734 1.04526 D4 1.09625 0.00096 0.03507 0.00000 0.03302 1.12927 D5 -3.11432 0.00027 -0.01496 0.00000 -0.01691 -3.13123 D6 0.00704 0.00030 -0.00411 0.00000 -0.00488 0.00215 D7 0.02934 0.00043 -0.01352 0.00000 -0.01500 0.01434 D8 -3.13249 0.00047 -0.00267 0.00000 -0.00298 -3.13547 D9 -1.68189 -0.00064 0.00033 0.00000 -0.00175 -1.68364 D10 2.17144 0.00077 0.01994 0.00000 0.01802 2.18945 D11 -1.53822 -0.00016 0.12669 0.00000 0.13002 -1.40820 D12 -1.66096 0.00089 0.11828 0.00000 0.11591 -1.54505 D13 1.62174 -0.00019 0.11684 0.00000 0.11909 1.74084 D14 1.49900 0.00086 0.10843 0.00000 0.10498 1.60399 D15 -2.29403 0.00245 -0.02491 0.00000 -0.03158 -2.32561 D16 1.87275 0.00002 -0.06589 0.00000 -0.05837 1.81439 D17 1.48439 0.00060 0.17506 0.00000 0.17345 1.65784 D18 -1.66312 0.00074 0.17027 0.00000 0.16864 -1.49448 D19 -3.12402 0.00036 -0.00327 0.00000 -0.00455 -3.12858 D20 0.01166 0.00050 -0.00806 0.00000 -0.00936 0.00230 D21 0.00097 -0.00001 0.00158 0.00000 0.00267 0.00365 D22 3.13665 0.00013 -0.00321 0.00000 -0.00213 3.13452 D23 -2.31946 0.00018 -0.20748 0.00000 -0.20849 -2.52795 D24 0.84187 0.00044 -0.21057 0.00000 -0.21146 0.63041 D25 0.81659 0.00031 -0.21202 0.00000 -0.21303 0.60355 D26 -2.30526 0.00057 -0.21512 0.00000 -0.21601 -2.52127 D27 0.85051 -0.00018 0.02713 0.00000 0.02624 0.87675 D28 -0.02902 0.00048 0.01635 0.00000 0.01560 -0.01342 D29 3.11152 -0.00025 0.00475 0.00000 0.00414 3.11566 D30 -2.26995 0.00010 0.02376 0.00000 0.02298 -2.24697 D31 3.13371 0.00076 0.01297 0.00000 0.01234 -3.13714 D32 -0.00894 0.00003 0.00138 0.00000 0.00087 -0.00806 Item Value Threshold Converged? Maximum Force 0.004685 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.611522 0.001800 NO RMS Displacement 0.120127 0.001200 NO Predicted change in Energy=-3.284630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594903 -0.680135 -0.444421 2 1 0 -3.486813 -1.221619 -0.157440 3 1 0 -1.846219 -1.312660 -0.902354 4 6 0 -2.435779 0.623747 -0.250154 5 1 0 -1.548886 1.173037 -0.543709 6 1 0 -3.185011 1.252420 0.213393 7 6 0 0.972129 1.540877 0.545763 8 1 0 0.451057 1.211963 1.436680 9 1 0 0.874552 2.599637 0.355692 10 6 0 1.678882 0.732834 -0.245579 11 1 0 2.195722 1.122640 -1.127982 12 6 0 1.854077 -0.709326 -0.033858 13 1 0 2.835130 -1.096248 -0.325799 14 6 0 0.907420 -1.511269 0.453603 15 1 0 -0.076289 -1.153930 0.747312 16 1 0 1.030073 -2.575326 0.587116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082159 0.000000 3 H 1.081812 1.804089 0.000000 4 C 1.327844 2.125711 2.126645 0.000000 5 H 2.130318 3.104697 2.528976 1.083731 0.000000 6 H 2.125022 2.519816 3.101111 1.082338 1.804553 7 C 4.317068 5.292263 4.264129 3.617795 2.770879 8 H 4.049253 4.895954 4.137908 3.394882 2.814823 9 H 4.840889 5.821238 4.928625 3.902497 2.952484 10 C 4.505691 5.523772 4.128163 4.116109 3.271261 11 H 5.164043 6.223240 4.724287 4.740282 3.790252 12 C 4.467979 5.366827 3.848440 4.497414 3.922167 13 H 5.447244 6.325427 4.721681 5.544960 4.941329 14 C 3.709918 4.445960 3.075807 4.028715 3.772740 15 H 2.826326 3.529140 2.424715 3.118054 3.041389 16 H 4.218562 4.773798 3.476478 4.790325 4.688285 6 7 8 9 10 6 H 0.000000 7 C 4.180370 0.000000 8 H 3.836543 1.083252 0.000000 9 H 4.279638 1.080102 1.809288 0.000000 10 C 4.913053 1.333663 2.137082 2.119771 0.000000 11 H 5.546929 2.115071 3.103116 2.475540 1.094398 12 C 5.413132 2.485399 2.796838 3.472816 1.468109 13 H 6.484525 3.344372 3.757390 4.238851 2.165383 14 C 4.944055 3.054223 2.930991 4.112204 2.473865 15 H 3.967335 2.898584 2.520074 3.891880 2.761582 16 H 5.705983 4.116819 3.924357 5.182469 3.472500 11 12 13 14 15 11 H 0.000000 12 C 2.161002 0.000000 13 H 2.444546 1.094259 0.000000 14 C 3.331458 1.333001 2.120324 0.000000 15 H 3.723108 2.129370 3.103426 1.087033 0.000000 16 H 4.239723 2.132264 2.505856 1.079391 1.808332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.629067 -0.625773 -0.213309 2 1 0 -3.504179 -1.140779 0.160876 3 1 0 -1.937642 -1.283833 -0.722432 4 6 0 -2.424621 0.677139 -0.059065 5 1 0 -1.554909 1.199953 -0.439512 6 1 0 -3.116185 1.331461 0.455772 7 6 0 1.059461 1.526594 0.418475 8 1 0 0.611339 1.225763 1.357689 9 1 0 0.969120 2.583903 0.217086 10 6 0 1.675998 0.688277 -0.415649 11 1 0 2.122005 1.050223 -1.347197 12 6 0 1.837029 -0.753735 -0.192012 13 1 0 2.779875 -1.168940 -0.560859 14 6 0 0.919191 -1.524289 0.391694 15 1 0 -0.026803 -1.138560 0.763109 16 1 0 1.029429 -2.588475 0.534666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3398136 1.6448686 1.2701216 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7349399152 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002719 -0.005827 0.001947 Ang= 0.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.003962 0.008380 -0.002585 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.708794567699E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0034 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 0.000008282 0.000660082 0.000746133 2 1 0.000257152 0.000193153 0.000002845 3 1 0.000062206 0.000190226 -0.000578429 4 6 -0.000647601 -0.000005371 -0.000427344 5 1 0.000105624 -0.000960996 0.000369532 6 1 0.000180839 -0.000213247 -0.000165177 7 6 -0.000494481 0.000222654 0.000648533 8 1 0.000770807 0.000095447 -0.001114686 9 1 -0.000452518 0.000419740 0.000739499 10 6 0.000760331 0.000807325 -0.000764960 11 1 0.000082620 0.000018172 -0.000226458 12 6 0.000741438 -0.000833556 0.000175716 13 1 -0.000290167 0.000059020 0.000082975 14 6 -0.003282099 0.000112541 0.000726937 15 1 0.001548952 -0.000980219 -0.000406817 16 1 0.000648615 0.000215030 0.000191704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282099 RMS 0.000726343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001755225 RMS 0.000458919 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 24 ITU= 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00035 0.00093 0.00670 0.00858 Eigenvalues --- 0.01301 0.01514 0.01679 0.02121 0.02237 Eigenvalues --- 0.02278 0.02883 0.03033 0.03071 0.04209 Eigenvalues --- 0.06013 0.09175 0.10936 0.12701 0.14012 Eigenvalues --- 0.14921 0.15384 0.15961 0.15994 0.16047 Eigenvalues --- 0.16105 0.16810 0.20882 0.26811 0.32531 Eigenvalues --- 0.34243 0.34459 0.34889 0.35470 0.35849 Eigenvalues --- 0.35954 0.36055 0.36411 0.39388 0.58971 Eigenvalues --- 0.60885 0.70807 RFO step: Lambda=-2.60246276D-04 EMin= 3.18424046D-05 Quartic linear search produced a step of -0.00100. Maximum step size ( 0.078) exceeded in Quadratic search. -- Step size scaled by 0.205 Iteration 1 RMS(Cart)= 0.02463255 RMS(Int)= 0.00039159 Iteration 2 RMS(Cart)= 0.00044496 RMS(Int)= 0.00018173 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04498 -0.00031 0.00000 -0.00038 -0.00038 2.04460 R2 2.04433 0.00013 0.00000 0.00022 0.00029 2.04462 R3 2.50926 -0.00091 0.00000 0.00000 0.00006 2.50932 R4 5.81243 -0.00019 -0.00014 0.04928 0.04860 5.86103 R5 4.58205 0.00021 -0.00015 -0.04349 -0.04307 4.53898 R6 2.04795 -0.00018 0.00000 -0.00030 -0.00030 2.04765 R7 2.04532 -0.00032 0.00000 -0.00034 -0.00034 2.04498 R8 5.23620 0.00021 0.00012 0.00328 0.00341 5.23961 R9 5.31924 -0.00015 -0.00034 0.00721 0.00686 5.32611 R10 2.04705 -0.00116 -0.00001 -0.00112 -0.00114 2.04591 R11 2.04110 0.00032 0.00000 0.00009 0.00009 2.04118 R12 2.52026 0.00066 0.00000 -0.00038 -0.00045 2.51981 R13 2.06811 0.00023 0.00000 0.00009 0.00009 2.06820 R14 2.77432 0.00123 -0.00001 0.00072 0.00065 2.77497 R15 2.06785 -0.00030 0.00000 -0.00029 -0.00029 2.06756 R16 2.51901 0.00109 0.00000 0.00003 0.00002 2.51902 R17 2.05419 -0.00176 -0.00001 -0.00150 -0.00113 2.05307 R18 2.03975 -0.00011 0.00000 -0.00014 -0.00014 2.03962 A1 1.97153 -0.00003 0.00000 0.00012 0.00006 1.97158 A2 2.15474 -0.00015 0.00000 0.00017 0.00011 2.15484 A3 2.15692 0.00018 -0.00001 -0.00029 -0.00016 2.15676 A4 2.06090 -0.00042 0.00008 -0.00640 -0.00644 2.05447 A5 1.75067 0.00000 0.00007 0.00688 0.00736 1.75802 A6 2.16054 0.00018 -0.00001 -0.00056 -0.00049 2.16004 A7 2.15324 -0.00013 0.00000 0.00031 0.00028 2.15353 A8 1.96938 -0.00005 0.00000 0.00025 0.00022 1.96960 A9 2.35372 0.00043 -0.00002 0.01841 0.01828 2.37200 A10 1.98001 0.00057 -0.00002 0.01861 0.01848 1.99849 A11 1.54954 0.00008 0.00005 -0.00187 -0.00169 1.54784 A12 1.74002 -0.00002 0.00015 0.00142 0.00144 1.74146 A13 1.98112 -0.00014 0.00000 -0.00047 -0.00048 1.98064 A14 2.16392 -0.00070 -0.00001 -0.00277 -0.00282 2.16110 A15 2.13811 0.00084 0.00001 0.00323 0.00328 2.14139 A16 2.10933 0.00057 0.00000 0.00254 0.00263 2.11196 A17 2.18077 -0.00103 0.00000 -0.00315 -0.00334 2.17742 A18 1.99304 0.00046 0.00001 0.00059 0.00069 1.99373 A19 1.99968 -0.00016 0.00000 -0.00056 -0.00043 1.99925 A20 2.16393 0.00042 0.00001 -0.00053 -0.00077 2.16316 A21 2.11945 -0.00027 -0.00001 0.00111 0.00123 2.12067 A22 2.02164 -0.00021 0.00005 0.02268 0.02247 2.04411 A23 1.79252 0.00074 -0.00004 0.01351 0.01322 1.80575 A24 2.14564 0.00066 0.00002 0.00149 0.00175 2.14740 A25 2.16228 -0.00063 -0.00002 -0.00164 -0.00200 2.16028 A26 1.97520 -0.00003 0.00000 0.00015 0.00024 1.97543 D1 -2.09274 0.00002 0.00004 -0.01447 -0.01433 -2.10707 D2 -2.00872 0.00017 0.00004 -0.01863 -0.01875 -2.02748 D3 1.04526 0.00006 0.00004 -0.01347 -0.01329 1.03196 D4 1.12927 0.00021 0.00004 -0.01763 -0.01772 1.11155 D5 -3.13123 0.00001 -0.00001 -0.00216 -0.00222 -3.13344 D6 0.00215 0.00004 0.00000 -0.00047 -0.00049 0.00166 D7 0.01434 -0.00004 -0.00001 -0.00327 -0.00336 0.01098 D8 -3.13547 0.00000 0.00000 -0.00157 -0.00163 -3.13710 D9 -1.68364 -0.00034 0.00000 0.02169 0.02210 -1.66154 D10 2.18945 0.00001 0.00002 -0.00905 -0.00939 2.18006 D11 -1.40820 -0.00008 0.00012 -0.01392 -0.01380 -1.42200 D12 -1.54505 0.00026 0.00012 -0.01381 -0.01373 -1.55878 D13 1.74084 -0.00011 0.00011 -0.01546 -0.01537 1.72547 D14 1.60399 0.00023 0.00011 -0.01535 -0.01530 1.58868 D15 -2.32561 0.00090 -0.00002 0.00290 0.00287 -2.32274 D16 1.81439 0.00003 -0.00007 -0.00015 -0.00027 1.81411 D17 1.65784 0.00025 0.00017 -0.00300 -0.00274 1.65510 D18 -1.49448 0.00031 0.00017 -0.00561 -0.00529 -1.49977 D19 -3.12858 0.00011 0.00000 0.00030 0.00029 -3.12829 D20 0.00230 0.00017 -0.00001 -0.00231 -0.00227 0.00003 D21 0.00365 -0.00002 0.00000 -0.00240 -0.00237 0.00127 D22 3.13452 0.00004 0.00000 -0.00501 -0.00493 3.12959 D23 -2.52795 0.00014 -0.00020 0.05071 0.05049 -2.47746 D24 0.63041 0.00020 -0.00021 0.04937 0.04917 0.67958 D25 0.60355 0.00019 -0.00021 0.04827 0.04810 0.65165 D26 -2.52127 0.00026 -0.00021 0.04692 0.04678 -2.47449 D27 0.87675 -0.00014 0.00003 -0.04584 -0.04619 0.83056 D28 -0.01342 0.00015 0.00002 0.00345 0.00382 -0.00960 D29 3.11566 0.00011 0.00001 0.00282 0.00277 3.11843 D30 -2.24697 -0.00007 0.00002 -0.04726 -0.04758 -2.29455 D31 -3.13714 0.00022 0.00001 0.00203 0.00243 -3.13471 D32 -0.00806 0.00018 0.00000 0.00140 0.00138 -0.00668 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.111767 0.001800 NO RMS Displacement 0.024618 0.001200 NO Predicted change in Energy=-5.080258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614686 -0.680010 -0.445200 2 1 0 -3.511021 -1.215463 -0.161463 3 1 0 -1.873350 -1.315213 -0.911658 4 6 0 -2.442458 0.620418 -0.239082 5 1 0 -1.549971 1.162866 -0.527774 6 1 0 -3.184436 1.252195 0.231444 7 6 0 0.980220 1.545790 0.539595 8 1 0 0.469572 1.221152 1.437355 9 1 0 0.875840 2.602833 0.343415 10 6 0 1.684080 0.732965 -0.249023 11 1 0 2.192743 1.113305 -1.140322 12 6 0 1.867673 -0.705533 -0.018011 13 1 0 2.864197 -1.082360 -0.267016 14 6 0 0.911436 -1.513891 0.439244 15 1 0 -0.087840 -1.167730 0.688168 16 1 0 1.043143 -2.574682 0.588591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081958 0.000000 3 H 1.081964 1.804081 0.000000 4 C 1.327877 2.125631 2.126713 0.000000 5 H 2.129936 3.104247 2.528402 1.083572 0.000000 6 H 2.125059 2.519993 3.101163 1.082159 1.804403 7 C 4.341355 5.318576 4.293523 3.630066 2.772684 8 H 4.083023 4.933399 4.176158 3.413392 2.818454 9 H 4.856206 5.837707 4.948165 3.909012 2.952462 10 C 4.529280 5.549154 4.158056 4.128085 3.274386 11 H 5.177890 6.238129 4.741635 4.747659 3.792832 12 C 4.502742 5.404716 3.894300 4.514892 3.928239 13 H 5.496526 6.377481 4.786872 5.573224 4.959225 14 C 3.729763 4.473034 3.101523 4.032866 3.762802 15 H 2.812000 3.527366 2.401924 3.098627 3.007993 16 H 4.247143 4.811494 3.513253 4.800325 4.683992 6 7 8 9 10 6 H 0.000000 7 C 4.186349 0.000000 8 H 3.847982 1.082647 0.000000 9 H 4.280491 1.080148 1.808535 0.000000 10 C 4.919644 1.333425 2.134765 2.121471 0.000000 11 H 5.551134 2.116454 3.102478 2.480806 1.094446 12 C 5.423904 2.483336 2.790142 3.472700 1.468452 13 H 6.502659 3.332741 3.734337 4.231647 2.165273 14 C 4.946775 3.062100 2.944814 4.117993 2.473672 15 H 3.956456 2.919935 2.564907 3.907004 2.762367 16 H 5.713578 4.121244 3.931633 5.186016 3.471733 11 12 13 14 15 11 H 0.000000 12 C 2.161811 0.000000 13 H 2.456514 1.094103 0.000000 14 C 3.322490 1.333010 2.120920 0.000000 15 H 3.707770 2.129870 3.103899 1.086436 0.000000 16 H 4.232254 2.131087 2.505060 1.079319 1.807914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.650367 -0.620922 -0.213235 2 1 0 -3.531142 -1.127876 0.158068 3 1 0 -1.968009 -1.283399 -0.729140 4 6 0 -2.429634 0.678200 -0.049479 5 1 0 -1.552955 1.192155 -0.425527 6 1 0 -3.112360 1.337344 0.470603 7 6 0 1.069149 1.529368 0.410316 8 1 0 0.631094 1.234439 1.355435 9 1 0 0.973475 2.584979 0.202344 10 6 0 1.681821 0.684429 -0.419582 11 1 0 2.119800 1.035200 -1.359234 12 6 0 1.850259 -0.753848 -0.175984 13 1 0 2.811930 -1.160659 -0.502719 14 6 0 0.918405 -1.528858 0.378925 15 1 0 -0.046750 -1.152628 0.706445 16 1 0 1.037119 -2.589775 0.537956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3479755 1.6298117 1.2595942 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6153217841 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000331 -0.000245 0.000837 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.708348629008E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0034 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 0.000084369 0.000696167 0.000619972 2 1 0.000170876 0.000141935 0.000005647 3 1 0.000007249 0.000214664 -0.000489432 4 6 -0.000556901 -0.000163058 -0.000350093 5 1 0.000139729 -0.000852665 0.000273042 6 1 0.000118291 -0.000174567 -0.000123790 7 6 -0.000360535 0.000352176 0.000615422 8 1 0.000477272 0.000056050 -0.000777671 9 1 -0.000413097 0.000274851 0.000536769 10 6 0.000851103 0.000840424 -0.000854746 11 1 0.000018999 -0.000020540 -0.000140593 12 6 0.000512564 -0.000810697 0.000261577 13 1 -0.000241567 0.000035470 0.000057078 14 6 -0.002784897 0.000055103 0.000339094 15 1 0.001439961 -0.000739612 -0.000192069 16 1 0.000536584 0.000094297 0.000219792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784897 RMS 0.000623555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472586 RMS 0.000383961 Search for a local minimum. Step number 25 out of a maximum of 86 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 24 25 DE= -4.46D-05 DEPred=-5.08D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.3103D-01 4.4750D-01 Trust test= 8.78D-01 RLast= 1.49D-01 DXMaxT set to 1.31D-01 ITU= 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00029 0.00036 0.00093 0.00545 0.00764 Eigenvalues --- 0.01293 0.01513 0.01674 0.02105 0.02232 Eigenvalues --- 0.02270 0.02724 0.02977 0.03069 0.04234 Eigenvalues --- 0.06068 0.09031 0.10065 0.11843 0.13518 Eigenvalues --- 0.14793 0.15368 0.15861 0.15988 0.16010 Eigenvalues --- 0.16105 0.16622 0.19376 0.25606 0.32168 Eigenvalues --- 0.33906 0.34351 0.34789 0.35075 0.35855 Eigenvalues --- 0.35967 0.36137 0.36297 0.39359 0.58768 Eigenvalues --- 0.60642 0.69632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-3.50527042D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.04292 -2.04292 Maximum step size ( 0.131) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.02750330 RMS(Int)= 0.00046109 Iteration 2 RMS(Cart)= 0.00046276 RMS(Int)= 0.00031918 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 -0.00021 -0.00034 -0.00200 -0.00235 2.04226 R2 2.04462 0.00007 0.00026 -0.00046 -0.00010 2.04451 R3 2.50932 -0.00094 0.00006 -0.00284 -0.00276 2.50656 R4 5.86103 -0.00022 0.04417 -0.02204 0.02127 5.88230 R5 4.53898 0.00027 -0.03915 0.11820 0.08005 4.61903 R6 2.04765 -0.00012 -0.00027 -0.00156 -0.00190 2.04575 R7 2.04498 -0.00024 -0.00031 -0.00211 -0.00242 2.04256 R8 5.23961 0.00017 0.00310 -0.00737 -0.00425 5.23536 R9 5.32611 -0.00014 0.00624 0.07110 0.07717 5.40328 R10 2.04591 -0.00076 -0.00104 -0.00175 -0.00276 2.04315 R11 2.04118 0.00021 0.00008 0.00051 0.00059 2.04178 R12 2.51981 0.00073 -0.00041 0.00157 0.00110 2.52090 R13 2.06820 0.00012 0.00008 0.00012 0.00020 2.06840 R14 2.77497 0.00119 0.00059 0.00568 0.00620 2.78117 R15 2.06756 -0.00025 -0.00027 -0.00106 -0.00132 2.06623 R16 2.51902 0.00086 0.00001 0.00250 0.00256 2.52158 R17 2.05307 -0.00147 -0.00103 -0.00293 -0.00334 2.04973 R18 2.03962 0.00000 -0.00012 0.00007 -0.00006 2.03956 A1 1.97158 -0.00002 0.00005 0.00323 0.00334 1.97493 A2 2.15484 -0.00014 0.00010 0.00213 0.00230 2.15714 A3 2.15676 0.00016 -0.00015 -0.00536 -0.00564 2.15112 A4 2.05447 -0.00030 -0.00585 -0.01017 -0.01620 2.03827 A5 1.75802 0.00004 0.00669 -0.02642 -0.01924 1.73879 A6 2.16004 0.00016 -0.00045 -0.00655 -0.00730 2.15275 A7 2.15353 -0.00013 0.00026 0.00280 0.00320 2.15673 A8 1.96960 -0.00002 0.00020 0.00377 0.00411 1.97371 A9 2.37200 0.00037 0.01661 -0.02685 -0.01092 2.36108 A10 1.99849 0.00046 0.01680 -0.02780 -0.01113 1.98736 A11 1.54784 0.00006 -0.00154 0.00733 0.00629 1.55414 A12 1.74146 -0.00005 0.00131 -0.04229 -0.04137 1.70009 A13 1.98064 -0.00012 -0.00044 -0.00244 -0.00293 1.97771 A14 2.16110 -0.00051 -0.00256 -0.00320 -0.00575 2.15535 A15 2.14139 0.00062 0.00298 0.00563 0.00864 2.15002 A16 2.11196 0.00049 0.00239 0.00097 0.00353 2.11549 A17 2.17742 -0.00088 -0.00304 0.00044 -0.00294 2.17448 A18 1.99373 0.00039 0.00063 -0.00138 -0.00058 1.99315 A19 1.99925 -0.00012 -0.00040 -0.00389 -0.00403 1.99521 A20 2.16316 0.00036 -0.00070 0.00716 0.00594 2.16910 A21 2.12067 -0.00023 0.00111 -0.00321 -0.00185 2.11883 A22 2.04411 -0.00018 0.02042 -0.05174 -0.03173 2.01238 A23 1.80575 0.00062 0.01202 0.00412 0.01585 1.82160 A24 2.14740 0.00047 0.00159 0.00324 0.00520 2.15260 A25 2.16028 -0.00048 -0.00182 -0.00178 -0.00397 2.15631 A26 1.97543 0.00001 0.00022 -0.00138 -0.00118 1.97425 D1 -2.10707 0.00001 -0.01303 0.02662 0.01385 -2.09322 D2 -2.02748 0.00012 -0.01705 0.04013 0.02265 -2.00482 D3 1.03196 0.00006 -0.01208 0.02841 0.01658 1.04855 D4 1.11155 0.00017 -0.01610 0.04191 0.02539 1.13695 D5 -3.13344 0.00001 -0.00202 -0.00398 -0.00615 -3.13959 D6 0.00166 0.00003 -0.00044 0.00027 -0.00018 0.00148 D7 0.01098 -0.00004 -0.00306 -0.00595 -0.00917 0.00181 D8 -3.13710 -0.00003 -0.00148 -0.00170 -0.00321 -3.14031 D9 -1.66154 -0.00027 0.02009 -0.03660 -0.01597 -1.67750 D10 2.18006 -0.00005 -0.00854 0.01229 0.00355 2.18362 D11 -1.42200 -0.00008 -0.01254 -0.02660 -0.03909 -1.46108 D12 -1.55878 0.00017 -0.01248 -0.00516 -0.01748 -1.57626 D13 1.72547 -0.00010 -0.01397 -0.03045 -0.04449 1.68098 D14 1.58868 0.00015 -0.01391 -0.00901 -0.02288 1.56580 D15 -2.32274 0.00071 0.00260 0.05415 0.05675 -2.26599 D16 1.81411 0.00007 -0.00025 0.05060 0.05005 1.86416 D17 1.65510 0.00020 -0.00249 -0.02449 -0.02681 1.62829 D18 -1.49977 0.00030 -0.00481 -0.02104 -0.02555 -1.52532 D19 -3.12829 0.00003 0.00026 -0.00512 -0.00478 -3.13307 D20 0.00003 0.00013 -0.00206 -0.00166 -0.00352 -0.00349 D21 0.00127 0.00002 -0.00216 -0.00678 -0.00880 -0.00752 D22 3.12959 0.00013 -0.00448 -0.00333 -0.00753 3.12206 D23 -2.47746 0.00006 0.04589 -0.03883 0.00709 -2.47037 D24 0.67958 0.00013 0.04469 -0.04300 0.00181 0.68139 D25 0.65165 0.00016 0.04372 -0.03557 0.00831 0.65996 D26 -2.47449 0.00023 0.04252 -0.03974 0.00302 -2.47147 D27 0.83056 -0.00014 -0.04199 0.07082 0.02813 0.85869 D28 -0.00960 0.00007 0.00347 -0.00157 0.00254 -0.00706 D29 3.11843 0.00010 0.00252 0.00675 0.00925 3.12767 D30 -2.29455 -0.00007 -0.04325 0.06637 0.02250 -2.27205 D31 -3.13471 0.00014 0.00221 -0.00602 -0.00309 -3.13780 D32 -0.00668 0.00017 0.00125 0.00229 0.00362 -0.00307 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.099105 0.001800 NO RMS Displacement 0.027657 0.001200 NO Predicted change in Energy=-7.691043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606813 -0.678551 -0.454790 2 1 0 -3.501800 -1.208324 -0.161049 3 1 0 -1.871454 -1.315477 -0.928182 4 6 0 -2.424535 0.620322 -0.257087 5 1 0 -1.526931 1.147305 -0.554653 6 1 0 -3.155012 1.261166 0.216221 7 6 0 0.979218 1.549470 0.555661 8 1 0 0.496454 1.217625 1.464385 9 1 0 0.869164 2.609081 0.375359 10 6 0 1.659049 0.737472 -0.255548 11 1 0 2.140299 1.115317 -1.163111 12 6 0 1.848216 -0.704183 -0.027869 13 1 0 2.839206 -1.076914 -0.300896 14 6 0 0.908664 -1.518108 0.457201 15 1 0 -0.084908 -1.182988 0.734714 16 1 0 1.056325 -2.576572 0.607907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.081909 1.804994 0.000000 4 C 1.326417 2.124539 2.122165 0.000000 5 H 2.123645 3.099035 2.514660 1.082566 0.000000 6 H 2.124448 2.522097 3.097784 1.080879 1.804955 7 C 4.341049 5.310237 4.305350 3.620692 2.770436 8 H 4.112053 4.951090 4.212834 3.442733 2.859291 9 H 4.855933 5.828005 4.961085 3.899180 2.956854 10 C 4.499155 5.516286 4.139020 4.085264 3.226126 11 H 5.123939 6.183584 4.696607 4.680129 3.717502 12 C 4.475511 5.375367 3.875589 4.479202 3.885502 13 H 5.462737 6.343909 4.758226 5.530777 4.906596 14 C 3.727621 4.464347 3.112780 4.024091 3.749720 15 H 2.833616 3.532447 2.444284 3.115999 3.028558 16 H 4.260327 4.820778 3.538618 4.804657 4.678890 6 7 8 9 10 6 H 0.000000 7 C 4.158148 0.000000 8 H 3.859146 1.081186 0.000000 9 H 4.246904 1.080461 1.805836 0.000000 10 C 4.865388 1.334005 2.130808 2.127177 0.000000 11 H 5.473952 2.119145 3.101037 2.492791 1.094550 12 C 5.380935 2.484878 2.783420 3.478341 1.471731 13 H 6.454818 3.330336 3.724193 4.233786 2.164907 14 C 4.929087 3.069969 2.944244 4.128190 2.481679 15 H 3.958315 2.937814 2.575528 3.926726 2.776720 16 H 5.711130 4.127094 3.929751 5.194238 3.477315 11 12 13 14 15 11 H 0.000000 12 C 2.164409 0.000000 13 H 2.457186 1.093404 0.000000 14 C 3.328253 1.334363 2.120461 0.000000 15 H 3.719610 2.132547 3.103898 1.084668 0.000000 16 H 4.235747 2.130058 2.500712 1.079288 1.805705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.642635 -0.617245 -0.210069 2 1 0 -3.519705 -1.117855 0.174746 3 1 0 -1.970303 -1.281512 -0.736611 4 6 0 -2.410369 0.679438 -0.054994 5 1 0 -1.531116 1.177124 -0.443804 6 1 0 -3.077751 1.347489 0.470942 7 6 0 1.076088 1.530783 0.423795 8 1 0 0.671062 1.227352 1.379225 9 1 0 0.976480 2.589766 0.233978 10 6 0 1.657583 0.687317 -0.430605 11 1 0 2.062363 1.036785 -1.385626 12 6 0 1.830731 -0.754835 -0.193523 13 1 0 2.782637 -1.158497 -0.549141 14 6 0 0.919826 -1.535035 0.391343 15 1 0 -0.035180 -1.168821 0.752390 16 1 0 1.054166 -2.594376 0.548220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3077403 1.6465746 1.2708680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6876360056 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000499 -0.001490 0.000537 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707874390494E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0034 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 0.000032226 -0.001033947 -0.000040118 2 1 -0.000288308 -0.000219144 0.000071244 3 1 -0.000015024 -0.000347373 -0.000377389 4 6 0.000025968 0.001128531 0.000157671 5 1 0.000489930 0.000126047 0.000074745 6 1 -0.000238412 0.000202269 0.000093357 7 6 0.000560414 -0.000265217 -0.000037759 8 1 -0.000049312 -0.000042439 0.000068517 9 1 -0.000178697 -0.000237859 -0.000033918 10 6 0.000029605 -0.000675209 -0.000377915 11 1 -0.000035212 -0.000034719 0.000245179 12 6 -0.001063717 0.000410726 0.000763825 13 1 0.000011734 -0.000125240 -0.000121956 14 6 -0.000616975 0.001387587 -0.000141254 15 1 0.000912354 -0.000185994 -0.000336286 16 1 0.000423428 -0.000088018 -0.000007943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387587 RMS 0.000449361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001401831 RMS 0.000327667 Search for a local minimum. Step number 26 out of a maximum of 86 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 23 24 25 26 DE= -4.74D-05 DEPred=-7.69D-05 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.2036D-01 5.3954D-01 Trust test= 6.17D-01 RLast= 1.80D-01 DXMaxT set to 2.20D-01 ITU= 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00047 0.00105 0.00639 0.00905 Eigenvalues --- 0.01316 0.01534 0.01684 0.02122 0.02241 Eigenvalues --- 0.02343 0.02790 0.02990 0.03124 0.04316 Eigenvalues --- 0.05939 0.09259 0.10021 0.12126 0.13527 Eigenvalues --- 0.14847 0.15371 0.15888 0.15988 0.16019 Eigenvalues --- 0.16097 0.16622 0.19096 0.25228 0.32252 Eigenvalues --- 0.34302 0.34475 0.34952 0.35442 0.35861 Eigenvalues --- 0.35979 0.36225 0.36731 0.41128 0.59587 Eigenvalues --- 0.60914 0.79624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-1.35421031D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74282 1.67102 -1.41385 Iteration 1 RMS(Cart)= 0.03877755 RMS(Int)= 0.00082034 Iteration 2 RMS(Cart)= 0.00095733 RMS(Int)= 0.00032949 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00032949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04226 0.00037 0.00007 0.00071 0.00077 2.04303 R2 2.04451 0.00023 0.00043 -0.00060 -0.00005 2.04446 R3 2.50656 0.00140 0.00080 0.00034 0.00142 2.50799 R4 5.88230 -0.00005 0.06323 0.03548 0.09817 5.98048 R5 4.61903 0.00014 -0.08148 0.07363 -0.00731 4.61172 R6 2.04575 0.00036 0.00006 0.00030 0.00055 2.04630 R7 2.04256 0.00032 0.00014 0.00058 0.00073 2.04329 R8 5.23536 -0.00005 0.00591 -0.00531 0.00089 5.23626 R9 5.40328 -0.00006 -0.01015 0.08055 0.07015 5.47343 R10 2.04315 0.00010 -0.00091 0.00078 -0.00003 2.04312 R11 2.04178 -0.00021 -0.00003 -0.00041 -0.00044 2.04133 R12 2.52090 -0.00044 -0.00092 -0.00025 -0.00129 2.51961 R13 2.06840 -0.00023 0.00008 -0.00072 -0.00065 2.06775 R14 2.78117 -0.00118 -0.00068 -0.00014 -0.00110 2.78007 R15 2.06623 0.00008 -0.00007 -0.00016 -0.00023 2.06600 R16 2.52158 -0.00120 -0.00064 -0.00122 -0.00208 2.51950 R17 2.04973 -0.00092 -0.00074 -0.00296 -0.00333 2.04640 R18 2.03956 0.00014 -0.00018 0.00037 0.00019 2.03975 A1 1.97493 0.00002 -0.00078 0.00018 -0.00106 1.97386 A2 2.15714 0.00012 -0.00044 0.00053 -0.00037 2.15677 A3 2.15112 -0.00013 0.00122 -0.00071 0.00143 2.15255 A4 2.03827 -0.00033 -0.00493 -0.01612 -0.02070 2.01757 A5 1.73879 -0.00016 0.01535 -0.01688 -0.00091 1.73787 A6 2.15275 -0.00018 0.00118 -0.00052 0.00164 2.15439 A7 2.15673 0.00009 -0.00042 0.00021 -0.00071 2.15602 A8 1.97371 0.00009 -0.00075 0.00031 -0.00093 1.97278 A9 2.36108 -0.00005 0.02865 -0.00195 0.02663 2.38770 A10 1.98736 -0.00007 0.02899 0.00032 0.02944 2.01680 A11 1.55414 -0.00016 -0.00401 -0.01085 -0.01469 1.53945 A12 1.70009 0.00010 0.01268 -0.03395 -0.02116 1.67893 A13 1.97771 -0.00002 0.00007 -0.00003 0.00016 1.97788 A14 2.15535 0.00002 -0.00251 0.00032 -0.00209 2.15327 A15 2.15002 0.00000 0.00242 -0.00022 0.00196 2.15198 A16 2.11549 0.00020 0.00281 0.00193 0.00485 2.12035 A17 2.17448 -0.00047 -0.00397 -0.00243 -0.00664 2.16784 A18 1.99315 0.00027 0.00112 0.00054 0.00178 1.99493 A19 1.99521 -0.00009 0.00042 -0.00044 0.00032 1.99554 A20 2.16910 0.00035 -0.00262 -0.00007 -0.00339 2.16571 A21 2.11883 -0.00026 0.00221 0.00049 0.00305 2.12187 A22 2.01238 0.00030 0.03993 -0.01770 0.02167 2.03405 A23 1.82160 0.00008 0.01462 0.00541 0.01999 1.84159 A24 2.15260 0.00021 0.00114 -0.00169 -0.00059 2.15202 A25 2.15631 -0.00046 -0.00181 0.00097 -0.00113 2.15519 A26 1.97425 0.00025 0.00064 0.00074 0.00172 1.97597 D1 -2.09322 -0.00008 -0.02382 -0.00188 -0.02592 -2.11914 D2 -2.00482 -0.00021 -0.03234 0.00117 -0.03085 -2.03567 D3 1.04855 -0.00014 -0.02306 -0.00286 -0.02600 1.02255 D4 1.13695 -0.00027 -0.03158 0.00018 -0.03093 1.10601 D5 -3.13959 -0.00018 -0.00156 -0.00033 -0.00180 -3.14139 D6 0.00148 -0.00006 -0.00064 -0.00047 -0.00110 0.00038 D7 0.00181 -0.00011 -0.00240 0.00075 -0.00170 0.00010 D8 -3.14031 0.00000 -0.00148 0.00062 -0.00101 -3.14131 D9 -1.67750 -0.00026 0.03536 -0.00624 0.02956 -1.64794 D10 2.18362 0.00005 -0.01419 0.00332 -0.01173 2.17189 D11 -1.46108 0.00011 -0.00946 -0.02897 -0.03871 -1.49979 D12 -1.57626 0.00013 -0.01492 -0.02021 -0.03514 -1.61140 D13 1.68098 0.00000 -0.01029 -0.02884 -0.03934 1.64164 D14 1.56580 0.00002 -0.01575 -0.02009 -0.03577 1.53003 D15 -2.26599 0.00006 -0.01055 0.02081 0.01065 -2.25534 D16 1.86416 0.00007 -0.01326 0.02484 0.01159 1.87575 D17 1.62829 0.00006 0.00303 -0.03198 -0.02876 1.59952 D18 -1.52532 -0.00006 -0.00091 -0.02913 -0.02977 -1.55509 D19 -3.13307 0.00010 0.00164 -0.00208 -0.00029 -3.13337 D20 -0.00349 -0.00002 -0.00230 0.00076 -0.00130 -0.00479 D21 -0.00752 0.00018 -0.00109 0.00370 0.00265 -0.00487 D22 3.12206 0.00006 -0.00503 0.00655 0.00165 3.12371 D23 -2.47037 0.00017 0.06956 0.02171 0.09133 -2.37904 D24 0.68139 0.00023 0.06905 0.02364 0.09286 0.77425 D25 0.65996 0.00006 0.06587 0.02440 0.09041 0.75037 D26 -2.47147 0.00012 0.06536 0.02632 0.09195 -2.37952 D27 0.85869 0.00009 -0.07255 0.01104 -0.06165 0.79704 D28 -0.00706 0.00012 0.00474 -0.00628 -0.00124 -0.00829 D29 3.12767 0.00006 0.00154 -0.00107 0.00014 3.12781 D30 -2.27205 0.00015 -0.07306 0.01310 -0.05999 -2.33204 D31 -3.13780 0.00018 0.00423 -0.00423 0.00043 -3.13737 D32 -0.00307 0.00012 0.00102 0.00098 0.00180 -0.00127 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.149651 0.001800 NO RMS Displacement 0.038833 0.001200 NO Predicted change in Energy=-3.389817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634054 -0.678300 -0.468133 2 1 0 -3.539787 -1.194421 -0.181607 3 1 0 -1.915028 -1.322388 -0.956620 4 6 0 -2.423123 0.612850 -0.244934 5 1 0 -1.515073 1.127641 -0.533058 6 1 0 -3.139279 1.259411 0.243136 7 6 0 0.995889 1.557766 0.556894 8 1 0 0.554159 1.238413 1.490607 9 1 0 0.863687 2.611549 0.359532 10 6 0 1.651467 0.736022 -0.263289 11 1 0 2.093327 1.094205 -1.198037 12 6 0 1.861927 -0.696741 -0.004115 13 1 0 2.873381 -1.050122 -0.221704 14 6 0 0.915602 -1.521820 0.444552 15 1 0 -0.095468 -1.202909 0.665282 16 1 0 1.077515 -2.574514 0.619757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081124 0.000000 3 H 1.081882 1.804678 0.000000 4 C 1.327169 2.125365 2.123630 0.000000 5 H 2.125501 3.100799 2.518334 1.082857 0.000000 6 H 2.125059 2.522321 3.099014 1.081264 1.804961 7 C 4.384878 5.356517 4.365713 3.636680 2.770909 8 H 4.204183 5.047313 4.317813 3.502519 2.896414 9 H 4.872610 5.845410 4.992932 3.894008 2.942312 10 C 4.517517 5.539169 4.175840 4.076493 3.202049 11 H 5.101242 6.164650 4.686695 4.640952 3.669315 12 C 4.519901 5.427495 3.945135 4.487169 3.874569 13 H 5.525470 6.414917 4.852122 5.551484 4.908984 14 C 3.760928 4.511071 3.164731 4.022349 3.726063 15 H 2.829181 3.546918 2.440418 3.089248 2.980396 16 H 4.307537 4.885317 3.606674 4.812634 4.664380 6 7 8 9 10 6 H 0.000000 7 C 4.157773 0.000000 8 H 3.898475 1.081172 0.000000 9 H 4.226767 1.080226 1.805724 0.000000 10 C 4.845786 1.333321 2.128998 2.127465 0.000000 11 H 5.429958 2.121094 3.101394 2.498073 1.094208 12 C 5.375847 2.479427 2.772955 3.474696 1.471148 13 H 6.457716 3.306398 3.680787 4.217172 2.164513 14 C 4.921166 3.082680 2.973846 4.134569 2.477979 15 H 3.937767 2.970545 2.657674 3.945067 2.770104 16 H 5.711582 4.133564 3.945972 5.196988 3.474023 11 12 13 14 15 11 H 0.000000 12 C 2.164829 0.000000 13 H 2.481904 1.093280 0.000000 14 C 3.305861 1.333262 2.121153 0.000000 15 H 3.679608 2.129718 3.102282 1.082908 0.000000 16 H 4.218500 2.128508 2.501391 1.079387 1.805343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.674553 -0.606932 -0.210781 2 1 0 -3.563324 -1.089133 0.171840 3 1 0 -2.024451 -1.282303 -0.750883 4 6 0 -2.405959 0.681153 -0.037374 5 1 0 -1.515074 1.161921 -0.421775 6 1 0 -3.053173 1.358897 0.501986 7 6 0 1.099951 1.535175 0.415041 8 1 0 0.740407 1.247790 1.393341 9 1 0 0.980064 2.588523 0.207744 10 6 0 1.650080 0.677805 -0.445203 11 1 0 2.010780 1.003970 -1.425408 12 6 0 1.842767 -0.755495 -0.175393 13 1 0 2.818140 -1.144153 -0.480112 14 6 0 0.920154 -1.542050 0.379318 15 1 0 -0.055536 -1.187790 0.687894 16 1 0 1.067518 -2.595658 0.561719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3089946 1.6307557 1.2607991 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5614386535 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001044 -0.001613 0.001831 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707514539584E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0034 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 0.000080288 -0.000118475 0.000141655 2 1 -0.000144858 -0.000049719 -0.000000142 3 1 -0.000011378 -0.000189006 -0.000325395 4 6 -0.000133741 0.000250924 0.000082191 5 1 0.000350977 -0.000101587 0.000057941 6 1 -0.000111742 0.000054276 0.000029788 7 6 0.000087874 0.000210068 0.000038622 8 1 -0.000115864 0.000005396 0.000167213 9 1 -0.000057927 -0.000133581 -0.000019030 10 6 0.000163785 -0.000205790 -0.000472021 11 1 0.000001221 0.000011428 0.000207257 12 6 -0.000103200 0.000207749 0.000125717 13 1 0.000116288 -0.000145468 -0.000133303 14 6 -0.000436155 0.000348935 0.000110496 15 1 0.000034399 0.000013990 -0.000022726 16 1 0.000280032 -0.000159141 0.000011736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472021 RMS 0.000173802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288411 RMS 0.000102870 Search for a local minimum. Step number 27 out of a maximum of 86 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 23 24 25 26 27 DE= -3.60D-05 DEPred=-3.39D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 3.7060D-01 7.9989D-01 Trust test= 1.06D+00 RLast= 2.67D-01 DXMaxT set to 3.71D-01 ITU= 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00055 0.00103 0.00616 0.00923 Eigenvalues --- 0.01421 0.01543 0.01685 0.02136 0.02240 Eigenvalues --- 0.02354 0.02785 0.02968 0.03111 0.04277 Eigenvalues --- 0.06233 0.09200 0.10972 0.11854 0.13508 Eigenvalues --- 0.14987 0.15365 0.15899 0.16011 0.16042 Eigenvalues --- 0.16109 0.16745 0.18902 0.26311 0.32977 Eigenvalues --- 0.34449 0.34487 0.34960 0.35428 0.35861 Eigenvalues --- 0.35966 0.36229 0.37417 0.41181 0.59952 Eigenvalues --- 0.62463 0.80714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-2.12750434D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35645 -0.12302 -0.38223 0.14880 Iteration 1 RMS(Cart)= 0.02718883 RMS(Int)= 0.00041382 Iteration 2 RMS(Cart)= 0.00050522 RMS(Int)= 0.00017281 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04303 0.00015 -0.00022 0.00011 -0.00011 2.04292 R2 2.04446 0.00018 -0.00009 0.00049 0.00042 2.04488 R3 2.50799 0.00029 -0.00015 0.00027 0.00014 2.50813 R4 5.98048 0.00001 0.03273 0.00430 0.03693 6.01740 R5 4.61172 0.00004 0.02249 0.02922 0.05191 4.66363 R6 2.04630 0.00023 -0.00020 0.00070 0.00051 2.04681 R7 2.04329 0.00012 -0.00025 0.00003 -0.00022 2.04307 R8 5.23626 -0.00003 -0.00118 -0.02248 -0.02347 5.21279 R9 5.47343 -0.00004 0.04200 0.03455 0.07624 5.54967 R10 2.04312 0.00021 -0.00048 0.00092 0.00061 2.04373 R11 2.04133 -0.00012 -0.00003 -0.00027 -0.00030 2.04103 R12 2.51961 0.00018 -0.00014 0.00050 0.00037 2.51998 R13 2.06775 -0.00017 -0.00020 -0.00060 -0.00079 2.06696 R14 2.78007 -0.00019 0.00096 0.00016 0.00104 2.78111 R15 2.06600 0.00018 -0.00035 0.00051 0.00016 2.06616 R16 2.51950 0.00004 -0.00015 0.00027 0.00009 2.51959 R17 2.04640 -0.00003 -0.00180 0.00136 -0.00033 2.04607 R18 2.03975 0.00020 0.00007 0.00059 0.00066 2.04041 A1 1.97386 0.00001 0.00039 0.00056 0.00096 1.97482 A2 2.15677 -0.00001 0.00039 0.00019 0.00058 2.15736 A3 2.15255 -0.00001 -0.00078 -0.00076 -0.00154 2.15101 A4 2.01757 -0.00014 -0.01020 -0.01040 -0.02047 1.99710 A5 1.73787 -0.00013 -0.00591 -0.01300 -0.01886 1.71901 A6 2.15439 -0.00005 -0.00104 -0.00108 -0.00214 2.15225 A7 2.15602 -0.00001 0.00045 0.00028 0.00074 2.15676 A8 1.97278 0.00006 0.00059 0.00080 0.00140 1.97418 A9 2.38770 0.00011 0.00422 -0.00302 0.00066 2.38837 A10 2.01680 0.00007 0.00515 -0.00268 0.00274 2.01954 A11 1.53945 0.00000 -0.00351 -0.00293 -0.00626 1.53319 A12 1.67893 -0.00001 -0.01741 -0.02409 -0.04171 1.63722 A13 1.97788 -0.00003 -0.00055 -0.00018 -0.00063 1.97725 A14 2.15327 0.00007 -0.00167 0.00137 -0.00003 2.15324 A15 2.15198 -0.00004 0.00222 -0.00118 0.00067 2.15265 A16 2.12035 0.00004 0.00216 -0.00014 0.00208 2.12243 A17 2.16784 -0.00018 -0.00255 0.00019 -0.00249 2.16535 A18 1.99493 0.00014 0.00040 -0.00005 0.00041 1.99534 A19 1.99554 0.00003 -0.00076 0.00019 -0.00039 1.99514 A20 2.16571 0.00007 0.00029 -0.00007 -0.00012 2.16559 A21 2.12187 -0.00010 0.00047 -0.00014 0.00050 2.12238 A22 2.03405 0.00005 -0.00303 -0.01493 -0.01816 2.01588 A23 1.84159 0.00012 0.00886 0.00498 0.01392 1.85551 A24 2.15202 0.00014 0.00074 0.00065 0.00133 2.15334 A25 2.15519 -0.00026 -0.00103 -0.00138 -0.00229 2.15290 A26 1.97597 0.00012 0.00030 0.00073 0.00097 1.97694 D1 -2.11914 -0.00008 -0.00387 -0.00091 -0.00473 -2.12387 D2 -2.03567 -0.00008 -0.00292 0.00316 0.00024 -2.03543 D3 1.02255 -0.00005 -0.00342 -0.00075 -0.00410 1.01845 D4 1.10601 -0.00005 -0.00246 0.00333 0.00087 1.10689 D5 -3.14139 -0.00003 -0.00175 0.00229 0.00055 -3.14084 D6 0.00038 -0.00004 -0.00036 -0.00011 -0.00044 -0.00005 D7 0.00010 -0.00007 -0.00225 0.00210 -0.00014 -0.00004 D8 -3.14131 -0.00007 -0.00086 -0.00030 -0.00113 3.14074 D9 -1.64794 -0.00015 0.00352 -0.00664 -0.00309 -1.65104 D10 2.17189 0.00006 -0.00195 0.00567 0.00389 2.17578 D11 -1.49979 -0.00002 -0.02087 -0.02305 -0.04405 -1.54384 D12 -1.61140 -0.00004 -0.01456 -0.01653 -0.03082 -1.64221 D13 1.64164 -0.00002 -0.02212 -0.02087 -0.04316 1.59849 D14 1.53003 -0.00004 -0.01581 -0.01435 -0.02992 1.50011 D15 -2.25534 0.00001 0.01662 0.01673 0.03383 -2.22151 D16 1.87575 0.00005 0.01586 0.01905 0.03434 1.91010 D17 1.59952 0.00007 -0.01610 -0.01808 -0.03411 1.56541 D18 -1.55509 0.00004 -0.01579 -0.01831 -0.03397 -1.58905 D19 -3.13337 0.00003 -0.00126 0.00022 -0.00084 -3.13421 D20 -0.00479 -0.00001 -0.00095 -0.00001 -0.00070 -0.00548 D21 -0.00487 0.00009 -0.00075 0.00152 0.00083 -0.00404 D22 3.12371 0.00006 -0.00044 0.00129 0.00097 3.12468 D23 -2.37904 0.00002 0.02670 0.00922 0.03602 -2.34302 D24 0.77425 0.00005 0.02621 0.01096 0.03732 0.81157 D25 0.75037 -0.00001 0.02701 0.00901 0.03617 0.78654 D26 -2.37952 0.00002 0.02652 0.01074 0.03747 -2.34205 D27 0.79704 0.00007 -0.00854 0.01242 0.00386 0.80089 D28 -0.00829 0.00003 -0.00042 0.00075 0.00045 -0.00784 D29 3.12781 0.00002 0.00180 -0.00124 0.00056 3.12837 D30 -2.33204 0.00011 -0.00905 0.01428 0.00525 -2.32679 D31 -3.13737 0.00006 -0.00093 0.00261 0.00185 -3.13553 D32 -0.00127 0.00005 0.00128 0.00061 0.00195 0.00068 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.132362 0.001800 NO RMS Displacement 0.027360 0.001200 NO Predicted change in Energy=-9.461383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630466 -0.677526 -0.483263 2 1 0 -3.542042 -1.183641 -0.197638 3 1 0 -1.921423 -1.326467 -0.980334 4 6 0 -2.400553 0.608800 -0.250699 5 1 0 -1.485583 1.111314 -0.539605 6 1 0 -3.105313 1.262095 0.244677 7 6 0 0.998932 1.563068 0.570514 8 1 0 0.598188 1.250402 1.525123 9 1 0 0.852528 2.614124 0.369546 10 6 0 1.622825 0.736279 -0.269395 11 1 0 2.023285 1.085236 -1.225550 12 6 0 1.849098 -0.693294 -0.002901 13 1 0 2.862567 -1.037837 -0.225642 14 6 0 0.913484 -1.524927 0.456156 15 1 0 -0.099660 -1.216092 0.680829 16 1 0 1.089275 -2.574891 0.636445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081067 0.000000 3 H 1.082103 1.805387 0.000000 4 C 1.327245 2.125713 2.123015 0.000000 5 H 2.124590 3.100449 2.515348 1.083124 0.000000 6 H 2.125443 2.523490 3.098855 1.081147 1.805924 7 C 4.393545 5.362361 4.391243 3.625124 2.758489 8 H 4.263183 5.102350 4.389307 3.543678 2.936759 9 H 4.867596 5.835835 5.004522 3.871508 2.924339 10 C 4.487212 5.510635 4.161977 4.025441 3.142589 11 H 5.031472 6.097316 4.630028 4.554961 3.575381 12 C 4.505274 5.416895 3.946278 4.451560 3.829459 13 H 5.510862 6.406330 4.851744 5.514751 4.860435 14 C 3.763001 4.516153 3.184272 4.004407 3.700922 15 H 2.837277 3.552851 2.467887 3.080923 2.971037 16 H 4.323218 4.907175 3.638246 4.806435 4.647697 6 7 8 9 10 6 H 0.000000 7 C 4.128145 0.000000 8 H 3.918622 1.081496 0.000000 9 H 4.184266 1.080066 1.805488 0.000000 10 C 4.784981 1.333518 2.129436 2.127888 0.000000 11 H 5.338105 2.122138 3.102319 2.500500 1.093788 12 C 5.332076 2.478458 2.770846 3.474318 1.471699 13 H 6.412993 3.297227 3.664510 4.210858 2.164800 14 C 4.895196 3.091293 2.990745 4.140406 2.478435 15 H 3.919897 2.990452 2.698782 3.959055 2.771576 16 H 5.698290 4.139470 3.957750 5.201265 3.474056 11 12 13 14 15 11 H 0.000000 12 C 2.165267 0.000000 13 H 2.492318 1.093363 0.000000 14 C 3.297384 1.333311 2.121563 0.000000 15 H 3.665690 2.130366 3.102943 1.082736 0.000000 16 H 4.211404 2.127557 2.500058 1.079736 1.806065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.673684 -0.600163 -0.210223 2 1 0 -3.567077 -1.069445 0.177500 3 1 0 -2.039415 -1.282507 -0.760730 4 6 0 -2.381068 0.682136 -0.032276 5 1 0 -1.484745 1.147638 -0.423519 6 1 0 -3.011112 1.368652 0.516012 7 6 0 1.112446 1.537884 0.420026 8 1 0 0.800878 1.258235 1.417199 9 1 0 0.979540 2.588995 0.210160 10 6 0 1.621711 0.673766 -0.458734 11 1 0 1.933980 0.989657 -1.458271 12 6 0 1.828778 -0.756933 -0.182834 13 1 0 2.803123 -1.139812 -0.498269 14 6 0 0.918827 -1.547168 0.387462 15 1 0 -0.056122 -1.199942 0.705624 16 1 0 1.078893 -2.598594 0.573775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2832248 1.6461318 1.2712390 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6515496557 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000492 -0.001916 0.001186 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707407487470E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0034 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 0.000153802 -0.000069434 0.000074356 2 1 -0.000110815 -0.000052222 0.000006570 3 1 -0.000129745 -0.000223029 -0.000226309 4 6 -0.000067014 0.000130857 -0.000097174 5 1 0.000248770 -0.000005018 0.000183036 6 1 -0.000071720 0.000051427 0.000064117 7 6 0.000159699 -0.000081526 -0.000194562 8 1 -0.000017536 -0.000002946 0.000002147 9 1 0.000013423 -0.000070496 -0.000039275 10 6 -0.000185635 -0.000301413 0.000150555 11 1 0.000065098 0.000069765 0.000133968 12 6 -0.000291081 0.000286342 -0.000008792 13 1 0.000085679 -0.000094127 -0.000077560 14 6 -0.000019941 0.000340399 0.000030174 15 1 0.000056193 0.000085994 -0.000004677 16 1 0.000110823 -0.000064574 0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340399 RMS 0.000136206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432994 RMS 0.000094805 Search for a local minimum. Step number 28 out of a maximum of 86 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 23 25 26 27 28 DE= -1.07D-05 DEPred=-9.46D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 6.2327D-01 5.1397D-01 Trust test= 1.13D+00 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00066 0.00102 0.00567 0.00912 Eigenvalues --- 0.01404 0.01567 0.01680 0.02144 0.02286 Eigenvalues --- 0.02394 0.02777 0.02988 0.03173 0.04211 Eigenvalues --- 0.06218 0.08782 0.10826 0.12388 0.13614 Eigenvalues --- 0.14956 0.15307 0.15901 0.16013 0.16049 Eigenvalues --- 0.16119 0.16992 0.18577 0.26109 0.33084 Eigenvalues --- 0.34354 0.34528 0.34997 0.35362 0.35856 Eigenvalues --- 0.35935 0.36252 0.36950 0.40709 0.60173 Eigenvalues --- 0.63925 0.81779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.39771454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32825 -0.09563 -0.15286 -0.47196 0.39221 Iteration 1 RMS(Cart)= 0.02337527 RMS(Int)= 0.00027850 Iteration 2 RMS(Cart)= 0.00030588 RMS(Int)= 0.00017609 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04292 0.00012 0.00011 0.00014 0.00025 2.04317 R2 2.04488 0.00006 0.00000 -0.00002 -0.00005 2.04483 R3 2.50813 0.00021 0.00013 -0.00004 0.00003 2.50816 R4 6.01740 0.00000 0.01760 -0.00139 0.01627 6.03367 R5 4.66363 0.00006 0.03862 0.02151 0.06016 4.72379 R6 2.04681 0.00014 0.00026 0.00018 0.00040 2.04720 R7 2.04307 0.00011 0.00004 0.00013 0.00016 2.04324 R8 5.21279 -0.00003 -0.00917 -0.01108 -0.02013 5.19266 R9 5.54967 -0.00005 0.04481 0.01309 0.05765 5.60732 R10 2.04373 0.00003 0.00042 -0.00030 0.00029 2.04402 R11 2.04103 -0.00006 -0.00019 0.00000 -0.00019 2.04084 R12 2.51998 -0.00031 0.00009 -0.00046 -0.00032 2.51966 R13 2.06696 -0.00007 -0.00043 -0.00007 -0.00050 2.06646 R14 2.78111 -0.00043 0.00033 -0.00085 -0.00051 2.78060 R15 2.06616 0.00012 0.00001 0.00036 0.00037 2.06653 R16 2.51959 -0.00023 -0.00026 0.00002 -0.00020 2.51939 R17 2.04607 -0.00001 -0.00070 -0.00023 -0.00093 2.04514 R18 2.04041 0.00008 0.00031 0.00015 0.00046 2.04087 A1 1.97482 0.00000 0.00031 -0.00003 0.00044 1.97526 A2 2.15736 0.00001 0.00025 -0.00011 0.00030 2.15766 A3 2.15101 -0.00001 -0.00056 0.00014 -0.00074 2.15026 A4 1.99710 -0.00015 -0.01030 -0.00472 -0.01505 1.98205 A5 1.71901 -0.00017 -0.01082 -0.00723 -0.01823 1.70079 A6 2.15225 -0.00002 -0.00071 0.00007 -0.00097 2.15128 A7 2.15676 0.00000 0.00022 -0.00012 0.00027 2.15703 A8 1.97418 0.00003 0.00049 0.00005 0.00070 1.97488 A9 2.38837 0.00005 -0.00163 -0.00308 -0.00518 2.38319 A10 2.01954 0.00004 -0.00039 -0.00287 -0.00295 2.01659 A11 1.53319 0.00002 -0.00431 0.00131 -0.00295 1.53023 A12 1.63722 0.00000 -0.02248 -0.01205 -0.03483 1.60239 A13 1.97725 0.00003 -0.00021 0.00011 0.00001 1.97725 A14 2.15324 0.00001 0.00015 -0.00022 0.00019 2.15342 A15 2.15265 -0.00003 0.00008 0.00010 -0.00018 2.15247 A16 2.12243 -0.00006 0.00106 -0.00076 0.00033 2.12276 A17 2.16535 -0.00003 -0.00129 0.00051 -0.00083 2.16452 A18 1.99534 0.00009 0.00023 0.00022 0.00048 1.99582 A19 1.99514 0.00003 -0.00020 0.00006 -0.00009 1.99506 A20 2.16559 0.00003 -0.00005 0.00039 0.00022 2.16581 A21 2.12238 -0.00006 0.00025 -0.00042 -0.00012 2.12226 A22 2.01588 0.00009 -0.01227 -0.00995 -0.02223 1.99365 A23 1.85551 -0.00004 0.00530 0.00162 0.00695 1.86246 A24 2.15334 0.00001 0.00003 -0.00033 -0.00034 2.15300 A25 2.15290 -0.00011 -0.00055 -0.00007 -0.00043 2.15247 A26 1.97694 0.00009 0.00053 0.00040 0.00077 1.97771 D1 -2.12387 -0.00007 -0.00086 0.00030 -0.00040 -2.12426 D2 -2.03543 -0.00011 0.00207 0.00283 0.00479 -2.03064 D3 1.01845 -0.00007 -0.00086 0.00018 -0.00055 1.01790 D4 1.10689 -0.00011 0.00207 0.00272 0.00464 1.11153 D5 -3.14084 -0.00009 0.00014 -0.00027 -0.00012 -3.14096 D6 -0.00005 -0.00003 -0.00022 0.00081 0.00063 0.00058 D7 -0.00004 -0.00008 0.00014 -0.00015 0.00004 0.00000 D8 3.14074 -0.00002 -0.00022 0.00094 0.00080 3.14154 D9 -1.65104 -0.00006 -0.00408 -0.00441 -0.00857 -1.65960 D10 2.17578 0.00004 0.00252 0.00431 0.00727 2.18306 D11 -1.54384 0.00002 -0.02117 -0.00837 -0.02959 -1.57343 D12 -1.64221 0.00001 -0.01430 -0.00413 -0.01818 -1.66039 D13 1.59849 -0.00004 -0.02084 -0.00936 -0.03027 1.56821 D14 1.50011 -0.00005 -0.01397 -0.00511 -0.01887 1.48125 D15 -2.22151 -0.00004 0.01699 0.01034 0.02779 -2.19372 D16 1.91010 -0.00001 0.01807 0.01015 0.02756 1.93765 D17 1.56541 0.00008 -0.01895 -0.00488 -0.02385 1.54156 D18 -1.58905 0.00002 -0.01804 -0.00756 -0.02558 -1.61463 D19 -3.13421 0.00006 -0.00084 0.00184 0.00117 -3.13304 D20 -0.00548 0.00000 0.00008 -0.00083 -0.00056 -0.00605 D21 -0.00404 0.00006 0.00112 0.00147 0.00259 -0.00146 D22 3.12468 -0.00001 0.00203 -0.00121 0.00086 3.12554 D23 -2.34302 0.00005 0.01383 -0.00092 0.01299 -2.33003 D24 0.81157 0.00003 0.01471 -0.00312 0.01167 0.82324 D25 0.78654 -0.00001 0.01470 -0.00342 0.01137 0.79791 D26 -2.34205 -0.00003 0.01558 -0.00562 0.01005 -2.33200 D27 0.80089 0.00012 0.00729 0.01382 0.02110 0.82199 D28 -0.00784 0.00004 -0.00143 0.00258 0.00117 -0.00667 D29 3.12837 0.00005 -0.00013 0.00306 0.00306 3.13143 D30 -2.32679 0.00010 0.00823 0.01146 0.01968 -2.30710 D31 -3.13553 0.00002 -0.00049 0.00022 -0.00024 -3.13577 D32 0.00068 0.00003 0.00081 0.00071 0.00164 0.00233 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.104151 0.001800 NO RMS Displacement 0.023486 0.001200 NO Predicted change in Energy=-3.981047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621672 -0.677421 -0.495481 2 1 0 -3.536922 -1.176582 -0.208878 3 1 0 -1.919106 -1.330680 -0.996029 4 6 0 -2.379829 0.606232 -0.260169 5 1 0 -1.460641 1.100597 -0.550529 6 1 0 -3.077149 1.264542 0.239269 7 6 0 0.998876 1.564785 0.583451 8 1 0 0.628411 1.254378 1.551109 9 1 0 0.843906 2.614733 0.383658 10 6 0 1.597211 0.736566 -0.273209 11 1 0 1.968170 1.083214 -1.241720 12 6 0 1.833536 -0.691483 -0.008767 13 1 0 2.844079 -1.032761 -0.250026 14 6 0 0.910385 -1.525504 0.470433 15 1 0 -0.098899 -1.219858 0.713700 16 1 0 1.094786 -2.574117 0.651452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081197 0.000000 3 H 1.082078 1.805736 0.000000 4 C 1.327262 2.126010 2.122589 0.000000 5 H 2.124234 3.100518 2.513915 1.083334 0.000000 6 H 2.125686 2.524146 3.098742 1.081233 1.806587 7 C 4.393171 5.358763 4.403759 3.611948 2.747837 8 H 4.299235 5.133919 4.433991 3.570761 2.967267 9 H 4.860185 5.823816 5.010395 3.852410 2.911401 10 C 4.455079 5.479379 4.142518 3.979196 3.091906 11 H 4.972259 6.039825 4.582375 4.482862 3.497828 12 C 4.481737 5.396035 3.932630 4.415848 3.789019 13 H 5.482786 6.382754 4.830445 5.474999 4.813744 14 C 3.758677 4.512399 3.192880 3.987930 3.682463 15 H 2.849691 3.559919 2.499721 3.079881 2.972731 16 H 4.327236 4.913858 3.652927 4.797773 4.634489 6 7 8 9 10 6 H 0.000000 7 C 4.101534 0.000000 8 H 3.930929 1.081647 0.000000 9 H 4.149523 1.079965 1.805532 0.000000 10 C 4.731916 1.333348 2.129516 2.127547 0.000000 11 H 5.261317 2.121955 3.102281 2.500275 1.093522 12 C 5.291728 2.477524 2.769822 3.473389 1.471429 13 H 6.370082 3.293433 3.658452 4.207905 2.164656 14 C 4.872188 3.093621 2.995849 4.141680 2.478244 15 H 3.907340 2.996050 2.711472 3.962563 2.770988 16 H 5.684210 4.140572 3.960336 5.201810 3.473910 11 12 13 14 15 11 H 0.000000 12 C 2.165145 0.000000 13 H 2.495601 1.093559 0.000000 14 C 3.294813 1.333204 2.121563 0.000000 15 H 3.660681 2.129658 3.102401 1.082244 0.000000 16 H 4.209866 2.127428 2.499693 1.079982 1.806315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.666780 -0.595665 -0.209243 2 1 0 -3.562422 -1.055960 0.184383 3 1 0 -2.043575 -1.283612 -0.765335 4 6 0 -2.358731 0.683098 -0.031775 5 1 0 -1.459736 1.138385 -0.429435 6 1 0 -2.976672 1.375883 0.522538 7 6 0 1.120550 1.537749 0.426859 8 1 0 0.845046 1.260553 1.435432 9 1 0 0.980191 2.588251 0.219332 10 6 0 1.596463 0.671429 -0.468024 11 1 0 1.873573 0.984801 -1.478370 12 6 0 1.811980 -0.758433 -0.195719 13 1 0 2.779204 -1.140336 -0.534096 14 6 0 0.917849 -1.549092 0.398268 15 1 0 -0.049096 -1.202795 0.739367 16 1 0 1.085503 -2.599692 0.583990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2633491 1.6636752 1.2835568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7777637952 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000219 -0.001577 0.000868 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707356308131E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0034 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 0.000105687 -0.000068761 0.000100021 2 1 -0.000030434 -0.000009062 -0.000014160 3 1 -0.000148421 -0.000270136 -0.000221514 4 6 -0.000049333 0.000126848 -0.000083532 5 1 0.000151204 0.000022334 0.000237071 6 1 -0.000017941 0.000019293 0.000005944 7 6 -0.000035065 0.000024100 -0.000066176 8 1 0.000003005 0.000008416 -0.000076621 9 1 0.000044095 0.000014447 0.000002322 10 6 -0.000097405 -0.000263953 0.000153518 11 1 0.000070650 0.000084001 -0.000017189 12 6 -0.000010681 0.000071049 0.000002656 13 1 0.000021830 -0.000064557 -0.000092723 14 6 0.000173719 0.000190041 0.000140216 15 1 -0.000204704 0.000097152 0.000021564 16 1 0.000023794 0.000018789 -0.000091397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270136 RMS 0.000109144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212649 RMS 0.000068925 Search for a local minimum. Step number 29 out of a maximum of 86 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 23 26 27 28 29 DE= -5.12D-06 DEPred=-3.98D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.6440D-01 3.8854D-01 Trust test= 1.29D+00 RLast= 1.30D-01 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00059 0.00101 0.00480 0.00947 Eigenvalues --- 0.01349 0.01587 0.01675 0.02135 0.02276 Eigenvalues --- 0.02373 0.02850 0.02991 0.03196 0.04065 Eigenvalues --- 0.06142 0.08108 0.10572 0.12313 0.14007 Eigenvalues --- 0.14955 0.15221 0.15901 0.16014 0.16046 Eigenvalues --- 0.16112 0.17158 0.18499 0.27291 0.33029 Eigenvalues --- 0.34209 0.34542 0.35046 0.35186 0.35856 Eigenvalues --- 0.35951 0.36239 0.36994 0.40071 0.60132 Eigenvalues --- 0.64710 0.80263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.01832335D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21545 0.03747 -0.30426 -0.01549 0.06683 Iteration 1 RMS(Cart)= 0.00987575 RMS(Int)= 0.00006968 Iteration 2 RMS(Cart)= 0.00005184 RMS(Int)= 0.00006028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04317 0.00003 0.00014 0.00002 0.00017 2.04333 R2 2.04483 0.00007 0.00011 0.00011 0.00021 2.04505 R3 2.50816 0.00021 0.00015 0.00014 0.00029 2.50845 R4 6.03367 0.00004 0.00638 0.00204 0.00830 6.04197 R5 4.72379 0.00000 0.02111 0.00651 0.02777 4.75156 R6 2.04720 0.00008 0.00031 0.00010 0.00041 2.04761 R7 2.04324 0.00003 0.00010 -0.00002 0.00009 2.04332 R8 5.19266 -0.00001 -0.01003 -0.00139 -0.01138 5.18128 R9 5.60732 -0.00006 0.02294 -0.00461 0.01827 5.62559 R10 2.04402 -0.00004 0.00040 -0.00032 0.00013 2.04415 R11 2.04084 0.00001 -0.00013 0.00007 -0.00007 2.04077 R12 2.51966 -0.00005 0.00002 0.00018 0.00020 2.51987 R13 2.06646 0.00007 -0.00029 0.00019 -0.00010 2.06636 R14 2.78060 -0.00017 -0.00020 -0.00013 -0.00034 2.78026 R15 2.06653 0.00006 0.00022 0.00017 0.00039 2.06692 R16 2.51939 -0.00007 -0.00008 -0.00006 -0.00014 2.51925 R17 2.04514 0.00020 0.00011 0.00007 0.00027 2.04541 R18 2.04087 -0.00003 0.00026 0.00007 0.00033 2.04120 A1 1.97526 -0.00002 0.00017 -0.00030 -0.00011 1.97515 A2 2.15766 -0.00001 0.00008 -0.00039 -0.00029 2.15737 A3 2.15026 0.00003 -0.00025 0.00069 0.00039 2.15066 A4 1.98205 -0.00015 -0.00627 -0.00083 -0.00716 1.97488 A5 1.70079 -0.00020 -0.00736 -0.00110 -0.00841 1.69237 A6 2.15128 0.00002 -0.00035 0.00053 0.00012 2.15140 A7 2.15703 -0.00001 0.00007 -0.00036 -0.00026 2.15677 A8 1.97488 -0.00001 0.00028 -0.00017 0.00014 1.97502 A9 2.38319 0.00007 -0.00159 0.00080 -0.00091 2.38228 A10 2.01659 0.00007 -0.00071 0.00024 -0.00039 2.01620 A11 1.53023 0.00006 -0.00189 0.00117 -0.00073 1.52951 A12 1.60239 -0.00001 -0.01420 0.00003 -0.01429 1.58810 A13 1.97725 0.00001 0.00003 -0.00020 -0.00014 1.97711 A14 2.15342 -0.00002 0.00052 -0.00038 0.00020 2.15362 A15 2.15247 0.00001 -0.00055 0.00058 -0.00005 2.15242 A16 2.12276 -0.00006 0.00011 -0.00016 -0.00003 2.12273 A17 2.16452 0.00001 -0.00027 -0.00047 -0.00078 2.16374 A18 1.99582 0.00005 0.00015 0.00064 0.00081 1.99663 A19 1.99506 0.00004 0.00013 0.00031 0.00048 1.99554 A20 2.16581 -0.00003 -0.00021 0.00015 -0.00013 2.16568 A21 2.12226 -0.00001 0.00007 -0.00047 -0.00036 2.12190 A22 1.99365 0.00010 -0.00838 0.00107 -0.00735 1.98630 A23 1.86246 -0.00010 0.00293 -0.00181 0.00102 1.86348 A24 2.15300 0.00005 -0.00006 0.00076 0.00075 2.15376 A25 2.15247 -0.00009 -0.00035 -0.00162 -0.00201 2.15046 A26 1.97771 0.00004 0.00040 0.00085 0.00126 1.97897 D1 -2.12426 -0.00007 -0.00088 -0.00391 -0.00471 -2.12897 D2 -2.03064 -0.00009 0.00116 -0.00321 -0.00211 -2.03274 D3 1.01790 -0.00007 -0.00093 -0.00372 -0.00457 1.01333 D4 1.11153 -0.00008 0.00111 -0.00303 -0.00197 1.10956 D5 -3.14096 -0.00008 0.00062 0.00024 0.00086 -3.14010 D6 0.00058 -0.00003 0.00009 -0.00002 0.00009 0.00066 D7 0.00000 -0.00008 0.00067 0.00004 0.00071 0.00071 D8 3.14154 -0.00003 0.00015 -0.00022 -0.00006 3.14147 D9 -1.65960 -0.00005 -0.00308 0.00193 -0.00106 -1.66066 D10 2.18306 0.00008 0.00292 0.00516 0.00810 2.19116 D11 -1.57343 0.00001 -0.01292 -0.00229 -0.01523 -1.58866 D12 -1.66039 0.00000 -0.00874 -0.00044 -0.00913 -1.66953 D13 1.56821 -0.00002 -0.01244 -0.00206 -0.01453 1.55369 D14 1.48125 -0.00004 -0.00827 -0.00021 -0.00843 1.47282 D15 -2.19372 -0.00003 0.01020 0.00498 0.01530 -2.17842 D16 1.93765 -0.00005 0.01068 0.00438 0.01488 1.95254 D17 1.54156 0.00006 -0.01050 0.00295 -0.00753 1.53403 D18 -1.61463 0.00003 -0.01087 0.00312 -0.00771 -1.62234 D19 -3.13304 0.00003 0.00037 0.00092 0.00134 -3.13170 D20 -0.00605 0.00000 0.00000 0.00110 0.00116 -0.00489 D21 -0.00146 0.00000 0.00122 0.00153 0.00273 0.00128 D22 3.12554 -0.00003 0.00085 0.00170 0.00255 3.12809 D23 -2.33003 0.00001 0.00675 -0.00580 0.00096 -2.32907 D24 0.82324 0.00001 0.00706 -0.00553 0.00155 0.82478 D25 0.79791 -0.00002 0.00640 -0.00564 0.00079 0.79870 D26 -2.33200 -0.00001 0.00672 -0.00537 0.00137 -2.33063 D27 0.82199 0.00012 0.00681 0.00436 0.01106 0.83306 D28 -0.00667 0.00003 0.00026 0.00070 0.00106 -0.00561 D29 3.13143 -0.00001 0.00017 0.00073 0.00094 3.13237 D30 -2.30710 0.00013 0.00715 0.00464 0.01168 -2.29543 D31 -3.13577 0.00003 0.00060 0.00098 0.00168 -3.13409 D32 0.00233 -0.00001 0.00051 0.00101 0.00156 0.00388 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.037495 0.001800 NO RMS Displacement 0.009897 0.001200 NO Predicted change in Energy=-2.556149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619181 -0.678386 -0.500155 2 1 0 -3.537601 -1.172121 -0.213962 3 1 0 -1.920540 -1.335825 -1.000968 4 6 0 -2.369892 0.603856 -0.264050 5 1 0 -1.447920 1.093401 -0.554554 6 1 0 -3.063697 1.265756 0.235641 7 6 0 0.998868 1.565583 0.589044 8 1 0 0.640004 1.255393 1.561210 9 1 0 0.839389 2.614978 0.390093 10 6 0 1.588024 0.737546 -0.274296 11 1 0 1.948329 1.084439 -1.246678 12 6 0 1.827136 -0.690177 -0.011597 13 1 0 2.835359 -1.031970 -0.262581 14 6 0 0.908645 -1.524083 0.476469 15 1 0 -0.098964 -1.219402 0.728367 16 1 0 1.097185 -2.572347 0.656278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081285 0.000000 3 H 1.082192 1.805841 0.000000 4 C 1.327417 2.126064 2.123048 0.000000 5 H 2.124627 3.100864 2.514716 1.083550 0.000000 6 H 2.125718 2.523880 3.099070 1.081280 1.806890 7 C 4.394544 5.359047 4.412397 3.605722 2.741813 8 H 4.314048 5.147470 4.453713 3.579882 2.976932 9 H 4.858034 5.819368 5.016086 3.843436 2.905054 10 C 4.444822 5.470146 4.139680 3.960187 3.069549 11 H 4.952473 6.021128 4.570142 4.454610 3.466067 12 C 4.473093 5.390141 3.929478 4.399239 3.768547 13 H 5.471148 6.374686 4.822460 5.456241 4.790504 14 C 3.756934 4.513277 3.197273 3.978103 3.669827 15 H 2.855426 3.565731 2.514418 3.076732 2.968944 16 H 4.328487 4.919267 3.658158 4.791231 4.624001 6 7 8 9 10 6 H 0.000000 7 C 4.088915 0.000000 8 H 3.933783 1.081715 0.000000 9 H 4.132595 1.079929 1.805475 0.000000 10 C 4.709305 1.333456 2.129787 2.127585 0.000000 11 H 5.229775 2.121992 3.102446 2.500263 1.093472 12 C 5.273239 2.476944 2.769160 3.472902 1.471251 13 H 6.350325 3.293212 3.657571 4.208338 2.164987 14 C 4.860113 3.093032 2.995717 4.140542 2.477937 15 H 3.899799 2.996796 2.713727 3.961996 2.771446 16 H 5.676346 4.139643 3.959736 5.200544 3.473080 11 12 13 14 15 11 H 0.000000 12 C 2.165497 0.000000 13 H 2.496889 1.093768 0.000000 14 C 3.294627 1.333130 2.121462 0.000000 15 H 3.660587 2.130138 3.102799 1.082386 0.000000 16 H 4.209248 2.126370 2.497662 1.080155 1.807327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.665776 -0.592321 -0.208493 2 1 0 -3.564438 -1.045354 0.186911 3 1 0 -2.048987 -1.285613 -0.765321 4 6 0 -2.347675 0.684289 -0.032107 5 1 0 -1.446098 1.132913 -0.432075 6 1 0 -2.959626 1.381832 0.522976 7 6 0 1.125288 1.536690 0.429597 8 1 0 0.863351 1.260235 1.442054 9 1 0 0.981961 2.586996 0.223294 10 6 0 1.588025 0.669585 -0.471574 11 1 0 1.852653 0.982653 -1.485300 12 6 0 1.804153 -0.760368 -0.201206 13 1 0 2.766639 -1.144736 -0.550794 14 6 0 0.915421 -1.549101 0.403187 15 1 0 -0.047654 -1.201815 0.754527 16 1 0 1.085584 -2.599757 0.587310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2579414 1.6706389 1.2887045 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8321049904 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000198 -0.000618 0.000773 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707320081600E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0034 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 0.000137574 0.000084666 0.000124375 2 1 0.000019201 0.000002264 -0.000012193 3 1 -0.000178387 -0.000189711 -0.000176644 4 6 -0.000061242 -0.000037409 -0.000201661 5 1 0.000062561 -0.000050859 0.000296077 6 1 0.000020678 0.000005590 0.000000753 7 6 -0.000073528 -0.000019496 -0.000160370 8 1 0.000012853 -0.000000533 -0.000128237 9 1 0.000114858 0.000051359 0.000032425 10 6 -0.000153905 -0.000085581 0.000299769 11 1 0.000048681 0.000046440 -0.000040521 12 6 0.000145539 0.000078881 -0.000119065 13 1 -0.000046331 0.000009501 -0.000041943 14 6 0.000178854 0.000012863 0.000180004 15 1 -0.000082250 0.000060336 0.000016026 16 1 -0.000145156 0.000031690 -0.000068795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299769 RMS 0.000113760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171833 RMS 0.000060626 Search for a local minimum. Step number 30 out of a maximum of 86 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 23 26 27 28 29 30 DE= -3.62D-06 DEPred=-2.56D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 8.6440D-01 1.7164D-01 Trust test= 1.42D+00 RLast= 5.72D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00058 0.00109 0.00319 0.00951 Eigenvalues --- 0.01284 0.01584 0.01708 0.02109 0.02290 Eigenvalues --- 0.02369 0.02836 0.02992 0.03190 0.03863 Eigenvalues --- 0.06066 0.07036 0.10569 0.13395 0.14321 Eigenvalues --- 0.14957 0.15873 0.15899 0.16008 0.16045 Eigenvalues --- 0.16149 0.16580 0.18853 0.26645 0.33061 Eigenvalues --- 0.34491 0.34687 0.35049 0.35160 0.35864 Eigenvalues --- 0.36000 0.36349 0.37404 0.40498 0.60116 Eigenvalues --- 0.65819 0.82936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.37586162D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23567 -1.08430 -0.60404 0.41031 0.04237 Iteration 1 RMS(Cart)= 0.00889120 RMS(Int)= 0.00013745 Iteration 2 RMS(Cart)= 0.00005636 RMS(Int)= 0.00013006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04333 -0.00002 0.00026 -0.00008 0.00018 2.04351 R2 2.04505 -0.00001 0.00007 0.00003 0.00010 2.04515 R3 2.50845 -0.00002 0.00024 0.00003 0.00026 2.50871 R4 6.04197 0.00002 -0.00816 0.00691 -0.00119 6.04078 R5 4.75156 0.00003 0.02024 0.00570 0.02583 4.77740 R6 2.04761 -0.00002 0.00031 -0.00005 0.00025 2.04786 R7 2.04332 -0.00001 0.00020 -0.00007 0.00013 2.04345 R8 5.18128 0.00001 -0.00653 0.00046 -0.00627 5.17501 R9 5.62559 -0.00007 -0.00619 -0.00464 -0.01056 5.61503 R10 2.04415 -0.00008 -0.00007 -0.00010 -0.00033 2.04382 R11 2.04077 0.00003 0.00004 -0.00006 -0.00001 2.04076 R12 2.51987 -0.00016 0.00009 -0.00005 0.00002 2.51989 R13 2.06636 0.00007 0.00019 -0.00005 0.00015 2.06651 R14 2.78026 -0.00007 -0.00092 -0.00004 -0.00092 2.77934 R15 2.06692 -0.00004 0.00048 -0.00011 0.00038 2.06730 R16 2.51925 0.00009 -0.00016 0.00034 0.00021 2.51946 R17 2.04541 0.00009 0.00048 -0.00060 -0.00017 2.04525 R18 2.04120 -0.00007 0.00017 0.00006 0.00023 2.04142 A1 1.97515 -0.00003 -0.00045 -0.00015 -0.00060 1.97455 A2 2.15737 -0.00001 -0.00056 -0.00003 -0.00059 2.15679 A3 2.15066 0.00005 0.00101 0.00017 0.00119 2.15185 A4 1.97488 -0.00012 -0.00099 -0.00161 -0.00270 1.97218 A5 1.69237 -0.00015 -0.00458 -0.00093 -0.00549 1.68689 A6 2.15140 0.00005 0.00090 0.00008 0.00097 2.15237 A7 2.15677 0.00000 -0.00059 0.00003 -0.00055 2.15622 A8 1.97502 -0.00004 -0.00032 -0.00011 -0.00042 1.97460 A9 2.38228 0.00009 -0.00334 0.00224 -0.00072 2.38156 A10 2.01620 0.00010 -0.00342 0.00165 -0.00203 2.01417 A11 1.52951 0.00011 0.00211 0.00293 0.00499 1.53449 A12 1.58810 -0.00002 -0.00316 -0.00019 -0.00321 1.58489 A13 1.97711 0.00003 0.00010 -0.00010 -0.00010 1.97701 A14 2.15362 -0.00005 0.00038 -0.00034 -0.00017 2.15345 A15 2.15242 0.00002 -0.00048 0.00044 0.00028 2.15270 A16 2.12273 -0.00006 -0.00114 0.00012 -0.00104 2.12169 A17 2.16374 0.00007 0.00031 -0.00025 0.00012 2.16386 A18 1.99663 -0.00002 0.00082 0.00012 0.00091 1.99754 A19 1.99554 0.00002 0.00074 -0.00001 0.00065 1.99618 A20 2.16568 -0.00005 0.00008 0.00001 0.00027 2.16596 A21 2.12190 0.00004 -0.00082 -0.00001 -0.00092 2.12098 A22 1.98630 0.00006 -0.00515 0.00164 -0.00341 1.98288 A23 1.86348 -0.00017 -0.00483 -0.00116 -0.00609 1.85739 A24 2.15376 -0.00003 0.00030 0.00020 0.00056 2.15431 A25 2.15046 0.00007 -0.00147 -0.00047 -0.00205 2.14841 A26 1.97897 -0.00004 0.00116 0.00027 0.00150 1.98046 D1 -2.12897 -0.00005 -0.00264 -0.00343 -0.00613 -2.13510 D2 -2.03274 -0.00007 -0.00068 -0.00358 -0.00423 -2.03698 D3 1.01333 -0.00004 -0.00278 -0.00305 -0.00590 1.00743 D4 1.10956 -0.00006 -0.00082 -0.00320 -0.00400 1.10555 D5 -3.14010 -0.00008 0.00088 -0.00047 0.00039 -3.13971 D6 0.00066 -0.00003 0.00045 -0.00015 0.00028 0.00094 D7 0.00071 -0.00008 0.00103 -0.00089 0.00014 0.00085 D8 3.14147 -0.00004 0.00060 -0.00057 0.00002 3.14150 D9 -1.66066 0.00000 -0.00246 0.00159 -0.00085 -1.66151 D10 2.19116 0.00002 0.00985 0.00187 0.01155 2.20271 D11 -1.58866 0.00000 -0.00172 -0.00379 -0.00539 -1.59405 D12 -1.66953 0.00000 0.00140 -0.00209 -0.00086 -1.67039 D13 1.55369 -0.00004 -0.00133 -0.00408 -0.00528 1.54840 D14 1.47282 -0.00004 0.00179 -0.00238 -0.00076 1.47206 D15 -2.17842 -0.00003 0.00735 0.00461 0.01154 -2.16688 D16 1.95254 -0.00005 0.00652 0.00418 0.01118 1.96372 D17 1.53403 0.00007 0.00375 0.00317 0.00693 1.54096 D18 -1.62234 0.00005 0.00324 0.00263 0.00586 -1.61649 D19 -3.13170 0.00002 0.00223 -0.00017 0.00188 -3.12982 D20 -0.00489 0.00000 0.00172 -0.00071 0.00081 -0.00408 D21 0.00128 -0.00005 0.00328 -0.00021 0.00307 0.00435 D22 3.12809 -0.00007 0.00277 -0.00075 0.00200 3.13008 D23 -2.32907 0.00001 -0.01702 -0.00178 -0.01886 -2.34793 D24 0.82478 0.00000 -0.01715 -0.00182 -0.01906 0.80572 D25 0.79870 -0.00001 -0.01751 -0.00228 -0.01988 0.77882 D26 -2.33063 -0.00002 -0.01764 -0.00233 -0.02008 -2.35071 D27 0.83306 0.00010 0.01773 0.00141 0.01914 0.85220 D28 -0.00561 0.00003 0.00134 0.00143 0.00271 -0.00290 D29 3.13237 -0.00003 0.00137 0.00100 0.00236 3.13472 D30 -2.29543 0.00009 0.01758 0.00137 0.01892 -2.27651 D31 -3.13409 0.00002 0.00118 0.00139 0.00249 -3.13160 D32 0.00388 -0.00003 0.00121 0.00095 0.00213 0.00602 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.040230 0.001800 NO RMS Displacement 0.008893 0.001200 NO Predicted change in Energy=-2.507267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.618268 -0.681170 -0.500228 2 1 0 -3.539233 -1.170239 -0.213838 3 1 0 -1.921766 -1.343736 -0.997363 4 6 0 -2.365060 0.601193 -0.268227 5 1 0 -1.441222 1.087591 -0.558581 6 1 0 -3.057938 1.266788 0.227978 7 6 0 0.997594 1.564606 0.592071 8 1 0 0.634699 1.249955 1.561109 9 1 0 0.839760 2.615123 0.397816 10 6 0 1.588337 0.739913 -0.273403 11 1 0 1.954080 1.092584 -1.241755 12 6 0 1.822892 -0.689367 -0.017883 13 1 0 2.825493 -1.036939 -0.283870 14 6 0 0.906886 -1.519623 0.481257 15 1 0 -0.096097 -1.211226 0.746371 16 1 0 1.094985 -2.568811 0.656809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081380 0.000000 3 H 1.082244 1.805606 0.000000 4 C 1.327552 2.125937 2.123887 0.000000 5 H 2.125407 3.101336 2.516903 1.083680 0.000000 6 H 2.125591 2.523083 3.099546 1.081350 1.806808 7 C 4.394438 5.358327 4.416720 3.602183 2.738498 8 H 4.308149 5.140961 4.450677 3.572942 2.971346 9 H 4.861069 5.820538 5.024452 3.843227 2.907048 10 C 4.445948 5.472129 4.145665 3.955833 3.062750 11 H 4.960084 6.029383 4.584492 4.454682 3.463355 12 C 4.467284 5.387209 3.925563 4.389437 3.755579 13 H 5.459663 6.366507 4.810370 5.442936 4.774301 14 C 3.754068 4.513668 3.196643 3.970543 3.659568 15 H 2.862921 3.574753 2.528089 3.076111 2.965943 16 H 4.323213 4.918334 3.652106 4.782941 4.612894 6 7 8 9 10 6 H 0.000000 7 C 4.082719 0.000000 8 H 3.925950 1.081542 0.000000 9 H 4.127820 1.079922 1.805266 0.000000 10 C 4.702855 1.333469 2.129554 2.127748 0.000000 11 H 5.225972 2.121458 3.101867 2.499605 1.093549 12 C 5.263981 2.476601 2.768752 3.472608 1.470765 13 H 6.339077 3.297957 3.665161 4.212527 2.165149 14 C 4.852635 3.087552 2.985084 4.136132 2.477780 15 H 3.896381 2.987509 2.693561 3.954524 2.772039 16 H 5.669434 4.135071 3.951277 5.196670 3.472225 11 12 13 14 15 11 H 0.000000 12 C 2.165738 0.000000 13 H 2.492343 1.093967 0.000000 14 C 3.299851 1.333242 2.121193 0.000000 15 H 3.669252 2.130479 3.102815 1.082298 0.000000 16 H 4.212885 2.125410 2.495229 1.080275 1.808241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.666207 -0.589276 -0.207797 2 1 0 -3.568139 -1.035475 0.188194 3 1 0 -2.053015 -1.288972 -0.760675 4 6 0 -2.341736 0.686511 -0.036104 5 1 0 -1.437480 1.129847 -0.436277 6 1 0 -2.951315 1.389071 0.515385 7 6 0 1.128019 1.533192 0.432571 8 1 0 0.861159 1.253063 1.442545 9 1 0 0.989205 2.584949 0.230660 10 6 0 1.590078 0.668193 -0.470987 11 1 0 1.861256 0.986205 -1.481522 12 6 0 1.797670 -0.763741 -0.207133 13 1 0 2.751782 -1.156170 -0.571046 14 6 0 0.911094 -1.546634 0.408170 15 1 0 -0.044951 -1.193343 0.772221 16 1 0 1.077988 -2.598647 0.588196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2605821 1.6733063 1.2914210 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8668524413 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000042 0.000951 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707252937141E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 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 0.000135820 0.000227526 0.000145670 2 1 0.000046898 0.000009832 -0.000008444 3 1 -0.000152812 -0.000073722 -0.000142872 4 6 -0.000071129 -0.000184739 -0.000240312 5 1 0.000004912 -0.000163149 0.000295887 6 1 0.000038431 -0.000002188 -0.000011881 7 6 -0.000198332 0.000064609 -0.000143578 8 1 -0.000032840 -0.000006593 -0.000028637 9 1 0.000183252 0.000064903 0.000040854 10 6 -0.000045492 0.000137469 0.000140287 11 1 -0.000001615 -0.000019836 -0.000063814 12 6 0.000239738 -0.000078352 -0.000114845 13 1 -0.000102633 0.000073438 0.000015865 14 6 0.000338860 -0.000097604 0.000117037 15 1 -0.000067702 0.000028098 0.000053858 16 1 -0.000315353 0.000020309 -0.000055077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338860 RMS 0.000132963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254187 RMS 0.000078490 Search for a local minimum. Step number 31 out of a maximum of 86 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 23 26 27 28 29 30 31 DE= -6.71D-06 DEPred=-2.51D-06 R= 2.68D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 8.6440D-01 1.8695D-01 Trust test= 2.68D+00 RLast= 6.23D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00053 0.00104 0.00169 0.00946 Eigenvalues --- 0.01220 0.01593 0.01719 0.02079 0.02326 Eigenvalues --- 0.02382 0.02783 0.03002 0.03242 0.03648 Eigenvalues --- 0.05705 0.06485 0.10660 0.13507 0.13851 Eigenvalues --- 0.14895 0.15646 0.15893 0.16009 0.16040 Eigenvalues --- 0.16222 0.17728 0.19335 0.26941 0.33536 Eigenvalues --- 0.34506 0.34921 0.35086 0.35440 0.35863 Eigenvalues --- 0.36167 0.36322 0.36882 0.42295 0.60109 Eigenvalues --- 0.65692 0.90732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.21090827D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01258 -0.76517 -0.26387 -0.03356 0.05002 Iteration 1 RMS(Cart)= 0.01153403 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008487 RMS(Int)= 0.00004872 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04351 -0.00005 0.00023 -0.00006 0.00017 2.04368 R2 2.04515 -0.00004 0.00013 0.00003 0.00018 2.04533 R3 2.50871 -0.00025 0.00032 -0.00010 0.00023 2.50894 R4 6.04078 0.00000 -0.00127 0.00295 0.00162 6.04240 R5 4.77740 0.00003 0.02944 0.00440 0.03395 4.81134 R6 2.04786 -0.00010 0.00032 -0.00001 0.00031 2.04817 R7 2.04345 -0.00003 0.00016 -0.00004 0.00012 2.04357 R8 5.17501 0.00001 -0.00766 -0.00864 -0.01631 5.15870 R9 5.61503 -0.00005 -0.01093 -0.00827 -0.01921 5.59582 R10 2.04382 0.00002 -0.00033 0.00022 -0.00012 2.04370 R11 2.04076 0.00003 -0.00001 -0.00003 -0.00004 2.04071 R12 2.51989 -0.00001 0.00006 -0.00003 0.00003 2.51992 R13 2.06651 0.00005 0.00017 -0.00001 0.00016 2.06667 R14 2.77934 0.00015 -0.00106 0.00002 -0.00107 2.77827 R15 2.06730 -0.00012 0.00046 -0.00023 0.00023 2.06753 R16 2.51946 0.00016 0.00018 0.00006 0.00022 2.51969 R17 2.04525 0.00009 -0.00007 0.00000 -0.00001 2.04524 R18 2.04142 -0.00008 0.00027 -0.00007 0.00020 2.04162 A1 1.97455 -0.00004 -0.00069 -0.00009 -0.00080 1.97376 A2 2.15679 -0.00001 -0.00070 0.00006 -0.00065 2.15614 A3 2.15185 0.00005 0.00139 0.00003 0.00145 2.15329 A4 1.97218 -0.00006 -0.00324 -0.00304 -0.00632 1.96586 A5 1.68689 -0.00009 -0.00639 -0.00304 -0.00930 1.67759 A6 2.15237 0.00005 0.00113 0.00003 0.00118 2.15354 A7 2.15622 0.00000 -0.00066 0.00010 -0.00057 2.15565 A8 1.97460 -0.00005 -0.00047 -0.00013 -0.00061 1.97399 A9 2.38156 0.00013 -0.00090 0.00332 0.00240 2.38396 A10 2.01417 0.00012 -0.00224 0.00236 0.00010 2.01426 A11 1.53449 0.00016 0.00523 0.00298 0.00828 1.54277 A12 1.58489 -0.00004 -0.00412 -0.00235 -0.00649 1.57840 A13 1.97701 0.00003 -0.00011 0.00005 -0.00008 1.97693 A14 2.15345 -0.00002 -0.00012 0.00008 -0.00006 2.15340 A15 2.15270 -0.00001 0.00024 -0.00013 0.00014 2.15284 A16 2.12169 -0.00001 -0.00117 0.00017 -0.00098 2.12071 A17 2.16386 0.00009 0.00007 -0.00014 -0.00011 2.16375 A18 1.99754 -0.00008 0.00109 -0.00002 0.00109 1.99862 A19 1.99618 -0.00001 0.00079 0.00020 0.00105 1.99723 A20 2.16596 -0.00006 0.00025 -0.00054 -0.00040 2.16556 A21 2.12098 0.00007 -0.00104 0.00034 -0.00065 2.12033 A22 1.98288 0.00001 -0.00400 0.00114 -0.00294 1.97994 A23 1.85739 -0.00023 -0.00672 -0.00238 -0.00923 1.84816 A24 2.15431 -0.00008 0.00069 -0.00008 0.00062 2.15493 A25 2.14841 0.00022 -0.00245 0.00021 -0.00232 2.14609 A26 1.98046 -0.00013 0.00177 -0.00014 0.00170 1.98216 D1 -2.13510 -0.00003 -0.00713 -0.00453 -0.01166 -2.14676 D2 -2.03698 -0.00005 -0.00490 -0.00462 -0.00947 -2.04645 D3 1.00743 -0.00001 -0.00689 -0.00435 -0.01123 0.99620 D4 1.10555 -0.00003 -0.00466 -0.00444 -0.00904 1.09652 D5 -3.13971 -0.00006 0.00058 -0.00026 0.00035 -3.13936 D6 0.00094 -0.00003 0.00031 -0.00020 0.00013 0.00108 D7 0.00085 -0.00009 0.00032 -0.00047 -0.00013 0.00072 D8 3.14150 -0.00006 0.00005 -0.00041 -0.00034 3.14115 D9 -1.66151 0.00003 -0.00083 0.00099 0.00027 -1.66125 D10 2.20271 -0.00006 0.01339 0.00199 0.01530 2.21801 D11 -1.59405 -0.00003 -0.00653 -0.00751 -0.01403 -1.60807 D12 -1.67039 -0.00003 -0.00129 -0.00522 -0.00650 -1.67689 D13 1.54840 -0.00005 -0.00629 -0.00756 -0.01383 1.53458 D14 1.47206 -0.00006 -0.00105 -0.00527 -0.00630 1.46576 D15 -2.16688 -0.00004 0.01332 0.00619 0.01946 -2.14742 D16 1.96372 -0.00003 0.01283 0.00627 0.01918 1.98290 D17 1.54096 0.00006 0.00725 0.00149 0.00882 1.54978 D18 -1.61649 0.00007 0.00614 0.00177 0.00802 -1.60847 D19 -3.12982 -0.00001 0.00226 -0.00025 0.00201 -3.12782 D20 -0.00408 0.00000 0.00115 0.00003 0.00120 -0.00288 D21 0.00435 -0.00010 0.00370 -0.00053 0.00318 0.00753 D22 3.13008 -0.00009 0.00259 -0.00025 0.00238 3.13246 D23 -2.34793 -0.00001 -0.02088 -0.00040 -0.02125 -2.36919 D24 0.80572 -0.00001 -0.02098 -0.00008 -0.02102 0.78470 D25 0.77882 0.00000 -0.02193 -0.00014 -0.02203 0.75679 D26 -2.35071 0.00000 -0.02203 0.00019 -0.02179 -2.37250 D27 0.85220 0.00005 0.02158 0.00205 0.02359 0.87578 D28 -0.00290 -0.00001 0.00297 0.00043 0.00346 0.00056 D29 3.13472 -0.00008 0.00254 -0.00023 0.00232 3.13704 D30 -2.27651 0.00005 0.02146 0.00240 0.02383 -2.25268 D31 -3.13160 0.00000 0.00285 0.00078 0.00370 -3.12790 D32 0.00602 -0.00007 0.00242 0.00012 0.00256 0.00858 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.047137 0.001800 NO RMS Displacement 0.011542 0.001200 NO Predicted change in Energy=-5.007213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.617655 -0.685654 -0.501195 2 1 0 -3.543384 -1.166475 -0.215866 3 1 0 -1.925735 -1.355949 -0.994562 4 6 0 -2.355621 0.595597 -0.272165 5 1 0 -1.427741 1.075532 -0.560985 6 1 0 -3.045430 1.267316 0.220188 7 6 0 0.996011 1.564427 0.595983 8 1 0 0.629617 1.244874 1.562027 9 1 0 0.839956 2.616161 0.407086 10 6 0 1.587593 0.743525 -0.272540 11 1 0 1.958303 1.102445 -1.236796 12 6 0 1.816923 -0.687457 -0.025196 13 1 0 2.812397 -1.041893 -0.308814 14 6 0 0.903530 -1.512896 0.486870 15 1 0 -0.093909 -1.199655 0.766792 16 1 0 1.090287 -2.563254 0.657435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081470 0.000000 3 H 1.082339 1.805285 0.000000 4 C 1.327675 2.125758 2.124898 0.000000 5 H 2.126322 3.101878 2.519541 1.083843 0.000000 6 H 2.125435 2.522189 3.100137 1.081413 1.806635 7 C 4.396048 5.359386 4.426627 3.595239 2.729866 8 H 4.304486 5.137066 4.453118 3.563351 2.961180 9 H 4.866418 5.823235 5.038980 3.841324 2.907430 10 C 4.447352 5.475238 4.156030 3.945988 3.047240 11 H 4.967674 6.038116 4.603056 4.449421 3.452932 12 C 4.460051 5.385044 3.923524 4.372339 3.731360 13 H 5.445124 6.357681 4.797789 5.421358 4.746141 14 C 3.749579 4.515405 3.197501 3.955242 3.637690 15 H 2.870763 3.586863 2.546052 3.068827 2.952724 16 H 4.314700 4.917779 3.644595 4.766212 4.589748 6 7 8 9 10 6 H 0.000000 7 C 4.069734 0.000000 8 H 3.912417 1.081480 0.000000 9 H 4.117103 1.079898 1.805148 0.000000 10 C 4.688500 1.333485 2.129485 2.127820 0.000000 11 H 5.214146 2.120970 3.101468 2.498876 1.093636 12 C 5.246315 2.476033 2.768190 3.472063 1.470197 13 H 6.318736 3.303153 3.673401 4.217155 2.165451 14 C 4.836836 3.080645 2.972590 4.130318 2.477112 15 H 3.885382 2.976113 2.670508 3.944863 2.771932 16 H 5.654079 4.129215 3.941110 5.191501 3.470872 11 12 13 14 15 11 H 0.000000 12 C 2.166035 0.000000 13 H 2.487732 1.094090 0.000000 14 C 3.305084 1.333360 2.121021 0.000000 15 H 3.677717 2.130932 3.102972 1.082294 0.000000 16 H 4.216505 2.124289 2.492758 1.080381 1.809332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.668295 -0.582672 -0.207128 2 1 0 -3.576490 -1.016311 0.188745 3 1 0 -2.062795 -1.292788 -0.755365 4 6 0 -2.329876 0.690255 -0.040241 5 1 0 -1.419962 1.122842 -0.439794 6 1 0 -2.933331 1.401679 0.506724 7 6 0 1.133807 1.528346 0.435419 8 1 0 0.862132 1.245199 1.443199 9 1 0 1.001845 2.581813 0.238000 10 6 0 1.592446 0.664486 -0.470990 11 1 0 1.870237 0.986800 -1.478454 12 6 0 1.787824 -0.769800 -0.213831 13 1 0 2.730809 -1.173466 -0.594442 14 6 0 0.902333 -1.543521 0.414747 15 1 0 -0.044718 -1.180992 0.792939 16 1 0 1.062843 -2.597342 0.590591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2655943 1.6781260 1.2959058 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9296832812 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000370 -0.000006 0.001830 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707186044148E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0034 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 0.000136227 0.000346029 0.000141568 2 1 0.000066798 0.000014434 0.000000167 3 1 -0.000124527 0.000074315 -0.000087233 4 6 -0.000076549 -0.000317670 -0.000285315 5 1 -0.000063324 -0.000293441 0.000285915 6 1 0.000051366 -0.000012442 -0.000013242 7 6 -0.000330518 0.000179359 -0.000087646 8 1 -0.000056699 0.000001221 0.000016545 9 1 0.000249319 0.000093154 0.000060879 10 6 0.000085922 0.000406415 -0.000031315 11 1 -0.000053838 -0.000084276 -0.000078413 12 6 0.000274051 -0.000240850 -0.000128814 13 1 -0.000132335 0.000137427 0.000099665 14 6 0.000479983 -0.000279819 0.000012681 15 1 -0.000001061 -0.000019937 0.000109715 16 1 -0.000504814 -0.000003921 -0.000015158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504814 RMS 0.000190606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468492 RMS 0.000129317 Search for a local minimum. Step number 32 out of a maximum of 86 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 23 26 27 28 29 30 31 32 DE= -6.69D-06 DEPred=-5.01D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.6440D-01 2.5472D-01 Trust test= 1.34D+00 RLast= 8.49D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00057 0.00101 0.00120 0.00951 Eigenvalues --- 0.01191 0.01596 0.01713 0.02067 0.02351 Eigenvalues --- 0.02396 0.02771 0.03007 0.03281 0.03635 Eigenvalues --- 0.05484 0.06419 0.10646 0.13190 0.13675 Eigenvalues --- 0.14896 0.15485 0.15896 0.16010 0.16049 Eigenvalues --- 0.16183 0.18311 0.19924 0.27094 0.33661 Eigenvalues --- 0.34527 0.34944 0.35130 0.35544 0.35860 Eigenvalues --- 0.36094 0.36353 0.36798 0.43519 0.60148 Eigenvalues --- 0.65920 0.96579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.01812508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82615 -0.97016 -0.11725 0.10252 0.15874 Iteration 1 RMS(Cart)= 0.00942611 RMS(Int)= 0.00007415 Iteration 2 RMS(Cart)= 0.00005364 RMS(Int)= 0.00004896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04368 -0.00006 0.00003 0.00009 0.00012 2.04380 R2 2.04533 -0.00010 0.00009 -0.00003 0.00003 2.04536 R3 2.50894 -0.00047 0.00007 0.00011 0.00018 2.50913 R4 6.04240 -0.00004 -0.00324 0.01091 0.00776 6.05016 R5 4.81134 0.00005 0.00752 0.00539 0.01281 4.82415 R6 2.04817 -0.00017 0.00005 0.00011 0.00018 2.04834 R7 2.04357 -0.00005 0.00003 0.00007 0.00010 2.04368 R8 5.15870 0.00003 -0.00641 -0.00312 -0.00951 5.14918 R9 5.59582 -0.00003 -0.02827 -0.00891 -0.03718 5.55864 R10 2.04370 0.00007 -0.00013 0.00010 -0.00003 2.04367 R11 2.04071 0.00004 0.00001 -0.00002 0.00000 2.04071 R12 2.51992 0.00016 0.00002 0.00010 0.00014 2.52006 R13 2.06667 0.00002 0.00022 -0.00002 0.00019 2.06687 R14 2.77827 0.00045 -0.00058 0.00010 -0.00047 2.77780 R15 2.06753 -0.00019 -0.00002 -0.00003 -0.00006 2.06747 R16 2.51969 0.00026 0.00022 -0.00008 0.00012 2.51981 R17 2.04524 0.00005 0.00010 -0.00012 -0.00010 2.04514 R18 2.04162 -0.00009 -0.00003 0.00005 0.00002 2.04164 A1 1.97376 -0.00004 -0.00061 -0.00014 -0.00076 1.97300 A2 2.15614 -0.00002 -0.00043 -0.00004 -0.00047 2.15566 A3 2.15329 0.00006 0.00104 0.00018 0.00123 2.15452 A4 1.96586 0.00003 -0.00057 -0.00312 -0.00365 1.96221 A5 1.67759 0.00000 -0.00180 -0.00196 -0.00384 1.67374 A6 2.15354 0.00007 0.00095 0.00025 0.00126 2.15481 A7 2.15565 -0.00001 -0.00037 -0.00010 -0.00050 2.15515 A8 1.97399 -0.00006 -0.00059 -0.00015 -0.00076 1.97323 A9 2.38396 0.00017 0.00315 0.00556 0.00882 2.39279 A10 2.01426 0.00015 0.00094 0.00459 0.00554 2.01980 A11 1.54277 0.00023 0.00678 0.00401 0.01072 1.55349 A12 1.57840 -0.00008 0.00436 -0.00064 0.00385 1.58225 A13 1.97693 0.00003 -0.00001 0.00013 0.00013 1.97707 A14 2.15340 0.00000 -0.00010 0.00016 0.00006 2.15345 A15 2.15284 -0.00003 0.00012 -0.00029 -0.00019 2.15265 A16 2.12071 0.00002 -0.00071 -0.00007 -0.00080 2.11991 A17 2.16375 0.00012 0.00023 0.00002 0.00028 2.16403 A18 1.99862 -0.00014 0.00048 0.00006 0.00052 1.99914 A19 1.99723 -0.00005 0.00066 0.00015 0.00079 1.99802 A20 2.16556 -0.00003 -0.00037 -0.00013 -0.00045 2.16511 A21 2.12033 0.00008 -0.00029 -0.00002 -0.00034 2.11999 A22 1.97994 -0.00007 0.00351 0.00437 0.00796 1.98790 A23 1.84816 -0.00028 -0.00812 -0.00208 -0.01012 1.83804 A24 2.15493 -0.00015 0.00029 -0.00014 0.00008 2.15501 A25 2.14609 0.00040 -0.00103 0.00015 -0.00079 2.14529 A26 1.98216 -0.00025 0.00074 -0.00001 0.00071 1.98287 D1 -2.14676 -0.00001 -0.00746 -0.00714 -0.01464 -2.16140 D2 -2.04645 -0.00002 -0.00742 -0.00774 -0.01507 -2.06152 D3 0.99620 0.00004 -0.00714 -0.00701 -0.01419 0.98202 D4 1.09652 0.00003 -0.00711 -0.00760 -0.01462 1.08189 D5 -3.13936 -0.00003 0.00003 0.00010 0.00016 -3.13919 D6 0.00108 -0.00003 -0.00005 -0.00014 -0.00019 0.00089 D7 0.00072 -0.00008 -0.00032 -0.00005 -0.00033 0.00039 D8 3.14115 -0.00008 -0.00040 -0.00029 -0.00068 3.14047 D9 -1.66125 0.00008 0.00198 0.00362 0.00554 -1.65571 D10 2.21801 -0.00015 0.00770 0.00146 0.00921 2.22722 D11 -1.60807 -0.00007 -0.00214 -0.00916 -0.01131 -1.61938 D12 -1.67689 -0.00008 0.00003 -0.00698 -0.00697 -1.68386 D13 1.53458 -0.00007 -0.00206 -0.00894 -0.01099 1.52358 D14 1.46576 -0.00008 0.00010 -0.00676 -0.00666 1.45910 D15 -2.14742 -0.00004 0.00600 0.00587 0.01190 -2.13553 D16 1.98290 -0.00001 0.00598 0.00618 0.01220 1.99510 D17 1.54978 0.00007 0.01204 0.00423 0.01626 1.56604 D18 -1.60847 0.00012 0.01185 0.00438 0.01618 -1.59229 D19 -3.12782 -0.00004 0.00085 -0.00003 0.00083 -3.12698 D20 -0.00288 0.00001 0.00066 0.00012 0.00076 -0.00213 D21 0.00753 -0.00015 0.00106 -0.00015 0.00090 0.00842 D22 3.13246 -0.00010 0.00088 -0.00001 0.00082 3.13328 D23 -2.36919 -0.00003 -0.01716 0.00185 -0.01528 -2.38447 D24 0.78470 -0.00002 -0.01687 0.00161 -0.01525 0.76946 D25 0.75679 0.00001 -0.01734 0.00198 -0.01536 0.74143 D26 -2.37250 0.00003 -0.01706 0.00175 -0.01533 -2.38783 D27 0.87578 -0.00002 0.01049 -0.00115 0.00947 0.88526 D28 0.00056 -0.00005 0.00201 0.00003 0.00197 0.00254 D29 3.13704 -0.00012 0.00084 0.00089 0.00173 3.13877 D30 -2.25268 -0.00001 0.01079 -0.00140 0.00950 -2.24317 D31 -3.12790 -0.00004 0.00230 -0.00022 0.00201 -3.12589 D32 0.00858 -0.00011 0.00114 0.00064 0.00177 0.01034 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.038224 0.001800 NO RMS Displacement 0.009418 0.001200 NO Predicted change in Energy=-3.599267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624035 -0.690672 -0.499514 2 1 0 -3.554407 -1.164234 -0.216923 3 1 0 -1.936298 -1.367115 -0.990370 4 6 0 -2.353561 0.588889 -0.270288 5 1 0 -1.421673 1.063224 -0.555787 6 1 0 -3.040683 1.265524 0.219203 7 6 0 0.996599 1.565878 0.594865 8 1 0 0.618706 1.243074 1.555362 9 1 0 0.845275 2.618786 0.408684 10 6 0 1.595806 0.747267 -0.270701 11 1 0 1.978530 1.110471 -1.228755 12 6 0 1.818188 -0.685338 -0.027937 13 1 0 2.810528 -1.045176 -0.315586 14 6 0 0.901631 -1.506781 0.485070 15 1 0 -0.093613 -1.188923 0.767384 16 1 0 1.084149 -2.558230 0.653556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081532 0.000000 3 H 1.082357 1.804898 0.000000 4 C 1.327772 2.125634 2.125696 0.000000 5 H 2.127203 3.102410 2.521954 1.083937 0.000000 6 H 2.125289 2.521476 3.100568 1.081468 1.806302 7 C 4.404393 5.368814 4.440417 3.595354 2.724831 8 H 4.298518 5.133322 4.452178 3.548990 2.941503 9 H 4.879902 5.836079 5.057856 3.848900 2.913594 10 C 4.463976 5.493762 4.179031 3.952542 3.047341 11 H 4.995949 6.067246 4.639088 4.467406 3.466482 12 C 4.467186 5.397205 3.935386 4.368739 3.719246 13 H 5.449218 6.366812 4.805344 5.416644 4.734403 14 C 3.750435 4.523981 3.201605 3.944449 3.617465 15 H 2.873381 3.598133 2.552830 3.056918 2.930306 16 H 4.309057 4.921093 3.639279 4.751389 4.566901 6 7 8 9 10 6 H 0.000000 7 C 4.065831 0.000000 8 H 3.895760 1.081462 0.000000 9 H 4.119209 1.079897 1.805210 0.000000 10 C 4.691015 1.333558 2.129566 2.127779 0.000000 11 H 5.226195 2.120653 3.101291 2.498097 1.093738 12 C 5.241713 2.476057 2.768459 3.471949 1.469946 13 H 6.313636 3.307092 3.679757 4.220355 2.165736 14 C 4.826821 3.076086 2.964334 4.126659 2.476651 15 H 3.874279 2.967702 2.653850 3.938124 2.771387 16 H 5.641276 4.125455 3.934438 5.188306 3.470210 11 12 13 14 15 11 H 0.000000 12 C 2.166241 0.000000 13 H 2.484534 1.094059 0.000000 14 C 3.308612 1.333425 2.120853 0.000000 15 H 3.683145 2.130989 3.102825 1.082241 0.000000 16 H 4.219287 2.123905 2.491778 1.080391 1.809718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.677545 -0.575183 -0.207344 2 1 0 -3.592853 -0.996659 0.185441 3 1 0 -2.078853 -1.294669 -0.750855 4 6 0 -2.325030 0.694239 -0.042177 5 1 0 -1.408495 1.116351 -0.438034 6 1 0 -2.923250 1.413857 0.499907 7 6 0 1.140534 1.524741 0.433959 8 1 0 0.854057 1.241263 1.437518 9 1 0 1.018832 2.579582 0.237295 10 6 0 1.604271 0.659641 -0.468773 11 1 0 1.897676 0.983278 -1.471487 12 6 0 1.785093 -0.776623 -0.213443 13 1 0 2.722862 -1.190497 -0.595884 14 6 0 0.892303 -1.541261 0.416062 15 1 0 -0.050867 -1.169279 0.794619 16 1 0 1.043139 -2.596544 0.591768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2769197 1.6743180 1.2941772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9254726567 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000553 0.000445 0.002014 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.707100032895E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 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 0.000140362 0.000460406 0.000138198 2 1 0.000070451 0.000022912 0.000009514 3 1 -0.000078987 0.000174498 -0.000055055 4 6 -0.000098960 -0.000411707 -0.000308939 5 1 -0.000097712 -0.000408439 0.000256450 6 1 0.000053815 -0.000023716 -0.000001437 7 6 -0.000335026 0.000189535 -0.000089331 8 1 -0.000061771 0.000013080 0.000028765 9 1 0.000257914 0.000099674 0.000078899 10 6 0.000136383 0.000551730 -0.000131968 11 1 -0.000076001 -0.000125627 -0.000062684 12 6 0.000246572 -0.000261804 -0.000114859 13 1 -0.000110582 0.000170565 0.000134023 14 6 0.000544933 -0.000373861 -0.000016403 15 1 -0.000012255 -0.000049366 0.000153238 16 1 -0.000579134 -0.000027881 -0.000018411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579134 RMS 0.000224877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649569 RMS 0.000156868 Search for a local minimum. Step number 33 out of a maximum of 86 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 23 26 27 28 29 30 31 32 33 DE= -8.60D-06 DEPred=-3.60D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 8.6440D-01 2.2050D-01 Trust test= 2.39D+00 RLast= 7.35D-02 DXMaxT set to 5.14D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00039 0.00076 0.00110 0.00969 Eigenvalues --- 0.01128 0.01630 0.01696 0.02048 0.02341 Eigenvalues --- 0.02400 0.02837 0.02985 0.03331 0.03654 Eigenvalues --- 0.05033 0.06293 0.10610 0.12195 0.13609 Eigenvalues --- 0.14870 0.15403 0.15897 0.16011 0.16052 Eigenvalues --- 0.16154 0.18497 0.19998 0.27336 0.33489 Eigenvalues --- 0.34533 0.34837 0.35152 0.35419 0.35858 Eigenvalues --- 0.35972 0.36340 0.36858 0.42490 0.60195 Eigenvalues --- 0.66020 0.96975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.45926441D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.61645 -1.40438 -2.57729 1.18050 0.18471 Iteration 1 RMS(Cart)= 0.03355164 RMS(Int)= 0.00095084 Iteration 2 RMS(Cart)= 0.00074793 RMS(Int)= 0.00031417 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00031417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 -0.00007 0.00023 0.00016 0.00040 2.04420 R2 2.04536 -0.00013 0.00013 -0.00009 -0.00006 2.04530 R3 2.50913 -0.00065 0.00036 -0.00008 0.00049 2.50961 R4 6.05016 -0.00006 0.02235 0.02822 0.05032 6.10047 R5 4.82415 0.00005 0.03426 0.02339 0.05775 4.88190 R6 2.04834 -0.00021 0.00042 -0.00005 0.00070 2.04905 R7 2.04368 -0.00005 0.00022 0.00017 0.00039 2.04406 R8 5.14918 0.00005 -0.03401 -0.00847 -0.04196 5.10722 R9 5.55864 -0.00003 -0.10953 -0.01508 -0.12499 5.43365 R10 2.04367 0.00008 0.00019 -0.00031 0.00013 2.04380 R11 2.04071 0.00005 -0.00003 0.00002 -0.00001 2.04070 R12 2.52006 0.00017 0.00033 -0.00020 0.00022 2.52028 R13 2.06687 -0.00001 0.00052 -0.00003 0.00049 2.06735 R14 2.77780 0.00054 -0.00122 -0.00005 -0.00144 2.77636 R15 2.06747 -0.00019 -0.00046 0.00009 -0.00037 2.06710 R16 2.51981 0.00033 0.00033 0.00016 0.00015 2.51995 R17 2.04514 0.00006 -0.00009 0.00020 0.00009 2.04523 R18 2.04164 -0.00007 -0.00008 0.00000 -0.00008 2.04157 A1 1.97300 -0.00002 -0.00211 -0.00005 -0.00250 1.97050 A2 2.15566 -0.00002 -0.00117 0.00000 -0.00150 2.15416 A3 2.15452 0.00004 0.00328 0.00005 0.00399 2.15852 A4 1.96221 0.00008 -0.01219 -0.00990 -0.02192 1.94029 A5 1.67374 0.00005 -0.01229 -0.00774 -0.02017 1.65357 A6 2.15481 0.00007 0.00339 -0.00005 0.00444 2.15924 A7 2.15515 -0.00001 -0.00120 0.00005 -0.00169 2.15346 A8 1.97323 -0.00005 -0.00219 -0.00001 -0.00275 1.97048 A9 2.39279 0.00020 0.02715 0.01190 0.03902 2.43181 A10 2.01980 0.00018 0.01745 0.00999 0.02806 2.04786 A11 1.55349 0.00025 0.03140 0.01012 0.04122 1.59471 A12 1.58225 -0.00010 0.00922 -0.00605 0.00387 1.58611 A13 1.97707 0.00002 0.00041 -0.00011 0.00043 1.97749 A14 2.15345 0.00001 0.00027 -0.00026 0.00045 2.15390 A15 2.15265 -0.00003 -0.00069 0.00037 -0.00087 2.15178 A16 2.11991 0.00005 -0.00185 -0.00012 -0.00216 2.11775 A17 2.16403 0.00011 0.00057 0.00009 0.00103 2.16506 A18 1.99914 -0.00017 0.00128 0.00003 0.00113 2.00027 A19 1.99802 -0.00010 0.00236 -0.00030 0.00216 2.00017 A20 2.16511 0.00001 -0.00200 0.00045 -0.00174 2.16337 A21 2.11999 0.00009 -0.00036 -0.00016 -0.00042 2.11956 A22 1.98790 -0.00014 0.02328 0.00655 0.02962 2.01752 A23 1.83804 -0.00027 -0.02955 -0.00591 -0.03507 1.80297 A24 2.15501 -0.00016 0.00006 0.00061 0.00039 2.15540 A25 2.14529 0.00046 -0.00171 -0.00017 -0.00156 2.14374 A26 1.98287 -0.00031 0.00165 -0.00044 0.00115 1.98403 D1 -2.16140 0.00001 -0.04319 -0.01533 -0.05840 -2.21980 D2 -2.06152 0.00002 -0.04474 -0.01570 -0.06012 -2.12164 D3 0.98202 0.00006 -0.04183 -0.01554 -0.05724 0.92478 D4 1.08189 0.00007 -0.04338 -0.01591 -0.05895 1.02294 D5 -3.13919 -0.00001 0.00016 -0.00042 0.00004 -3.13915 D6 0.00089 -0.00003 -0.00072 -0.00012 -0.00074 0.00015 D7 0.00039 -0.00007 -0.00134 -0.00019 -0.00125 -0.00086 D8 3.14047 -0.00009 -0.00222 0.00010 -0.00202 3.13845 D9 -1.65571 0.00009 0.01617 0.00642 0.02222 -1.63350 D10 2.22722 -0.00018 0.02537 0.00648 0.03200 2.25922 D11 -1.61938 -0.00010 -0.03642 -0.02723 -0.06408 -1.68346 D12 -1.68386 -0.00011 -0.02326 -0.01971 -0.04267 -1.72653 D13 1.52358 -0.00008 -0.03562 -0.02750 -0.06338 1.46021 D14 1.45910 -0.00009 -0.02246 -0.01998 -0.04196 1.41714 D15 -2.13553 -0.00002 0.03613 0.01984 0.05664 -2.07889 D16 1.99510 0.00001 0.03716 0.01937 0.05671 2.05181 D17 1.56604 0.00007 0.04516 0.00849 0.05365 1.61969 D18 -1.59229 0.00014 0.04548 0.00841 0.05380 -1.53849 D19 -3.12698 -0.00006 0.00180 0.00001 0.00212 -3.12486 D20 -0.00213 0.00001 0.00213 -0.00007 0.00227 0.00015 D21 0.00842 -0.00017 0.00151 0.00035 0.00179 0.01021 D22 3.13328 -0.00010 0.00183 0.00027 0.00194 3.13522 D23 -2.38447 -0.00004 -0.04017 0.00349 -0.03652 -2.42099 D24 0.76946 -0.00002 -0.03962 0.00373 -0.03563 0.73382 D25 0.74143 0.00002 -0.03990 0.00341 -0.03641 0.70502 D26 -2.38783 0.00005 -0.03935 0.00365 -0.03552 -2.42335 D27 0.88526 -0.00007 0.02520 0.00093 0.02614 0.91140 D28 0.00254 -0.00009 0.00546 -0.00004 0.00549 0.00803 D29 3.13877 -0.00017 0.00395 -0.00101 0.00282 3.14159 D30 -2.24317 -0.00004 0.02577 0.00119 0.02707 -2.21610 D31 -3.12589 -0.00006 0.00604 0.00023 0.00642 -3.11947 D32 0.01034 -0.00014 0.00452 -0.00074 0.00375 0.01409 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.105127 0.001800 NO RMS Displacement 0.033477 0.001200 NO Predicted change in Energy=-1.660121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650291 -0.709461 -0.498585 2 1 0 -3.599991 -1.151549 -0.228785 3 1 0 -1.982947 -1.409216 -0.984821 4 6 0 -2.340105 0.559643 -0.260205 5 1 0 -1.390638 1.008167 -0.530511 6 1 0 -3.011888 1.255772 0.223659 7 6 0 1.001710 1.575759 0.591407 8 1 0 0.593164 1.246652 1.537183 9 1 0 0.864857 2.631680 0.411231 10 6 0 1.619628 0.761135 -0.264891 11 1 0 2.034161 1.133628 -1.206292 12 6 0 1.821764 -0.675557 -0.033440 13 1 0 2.806336 -1.050180 -0.328081 14 6 0 0.893864 -1.485328 0.477932 15 1 0 -0.096711 -1.154485 0.761927 16 1 0 1.062227 -2.540018 0.640535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081741 0.000000 3 H 1.082327 1.803556 0.000000 4 C 1.328030 2.125201 2.128153 0.000000 5 H 2.130255 3.104295 2.530013 1.084308 0.000000 6 H 2.124743 2.519081 3.101823 1.081672 1.805140 7 C 4.443807 5.411707 4.505857 3.595199 2.702627 8 H 4.300084 5.143205 4.477777 3.508083 2.875362 9 H 4.934294 5.887046 5.136905 3.875041 2.934269 10 C 4.522109 5.559144 4.266998 3.964859 3.032043 11 H 5.083494 6.158021 4.759439 4.512066 3.493089 12 C 4.496307 5.446113 3.989888 4.347216 3.660810 13 H 5.469912 6.407899 4.847417 5.392772 4.678928 14 C 3.757205 4.561314 3.228232 3.896833 3.528941 15 H 2.882309 3.640671 2.583390 3.002633 2.832262 16 H 4.293172 4.941643 3.632297 4.689893 4.469621 6 7 8 9 10 6 H 0.000000 7 C 4.043092 0.000000 8 H 3.836903 1.081533 0.000000 9 H 4.117943 1.079890 1.805517 0.000000 10 C 4.683406 1.333672 2.129983 2.127384 0.000000 11 H 5.246169 2.119707 3.100952 2.495558 1.093995 12 C 5.211556 2.476155 2.769693 3.471486 1.469187 13 H 6.282799 3.316277 3.694967 4.227531 2.166363 14 C 4.778408 3.065087 2.945530 4.117651 2.474897 15 H 3.820645 2.947853 2.615800 3.922072 2.769436 16 H 5.583926 4.116515 3.919549 5.180541 3.468155 11 12 13 14 15 11 H 0.000000 12 C 2.166528 0.000000 13 H 2.477202 1.093864 0.000000 14 C 3.315995 1.333503 2.120509 0.000000 15 H 3.694586 2.131320 3.102689 1.082289 0.000000 16 H 4.225057 2.123053 2.489930 1.080351 1.810407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.715988 -0.542159 -0.208970 2 1 0 -3.659004 -0.911337 0.171282 3 1 0 -2.150793 -1.297777 -0.739091 4 6 0 -2.299897 0.708193 -0.044190 5 1 0 -1.356744 1.083793 -0.425125 6 1 0 -2.869984 1.460441 0.484145 7 6 0 1.172331 1.513583 0.425317 8 1 0 0.844766 1.236664 1.418157 9 1 0 1.086848 2.571638 0.226883 10 6 0 1.642047 0.637666 -0.463962 11 1 0 1.978857 0.957554 -1.454445 12 6 0 1.772727 -0.803357 -0.209234 13 1 0 2.694170 -1.251724 -0.591919 14 6 0 0.852621 -1.534781 0.420571 15 1 0 -0.078769 -1.129929 0.794678 16 1 0 0.967606 -2.594200 0.598243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173090 1.6616815 1.2884884 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9210170702 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002570 0.001064 0.008274 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.706849729111E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0034 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 0.000162369 0.000778661 0.000143734 2 1 0.000077168 0.000054509 0.000028872 3 1 0.000102270 0.000463746 0.000031903 4 6 -0.000182436 -0.000615733 -0.000343896 5 1 -0.000256836 -0.000791247 0.000125473 6 1 0.000057278 -0.000061499 0.000028926 7 6 -0.000357807 0.000269173 0.000014645 8 1 -0.000042432 0.000054066 -0.000000247 9 1 0.000249808 0.000132243 0.000143514 10 6 0.000321063 0.000979533 -0.000445406 11 1 -0.000116891 -0.000217498 -0.000045893 12 6 0.000137665 -0.000330317 -0.000085045 13 1 -0.000003262 0.000230357 0.000241181 14 6 0.000513895 -0.000721273 -0.000143009 15 1 0.000047347 -0.000121463 0.000288417 16 1 -0.000709200 -0.000103259 0.000016830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979533 RMS 0.000336382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152998 RMS 0.000248488 Search for a local minimum. Step number 34 out of a maximum of 86 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 28 29 30 31 32 33 34 DE= -2.50D-05 DEPred=-1.66D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.6440D-01 8.2849D-01 Trust test= 1.51D+00 RLast= 2.76D-01 DXMaxT set to 8.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00034 0.00075 0.00111 0.00983 Eigenvalues --- 0.01107 0.01635 0.01667 0.02036 0.02333 Eigenvalues --- 0.02395 0.02876 0.02952 0.03290 0.03829 Eigenvalues --- 0.04960 0.06295 0.10632 0.11855 0.13636 Eigenvalues --- 0.14810 0.15407 0.15901 0.16012 0.16060 Eigenvalues --- 0.16147 0.18551 0.20426 0.27416 0.33348 Eigenvalues --- 0.34512 0.34895 0.35170 0.35344 0.35857 Eigenvalues --- 0.35942 0.36339 0.36912 0.42381 0.60212 Eigenvalues --- 0.66061 0.98630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.42467645D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88206 -6.60568 1.36985 6.15987 -2.80609 Iteration 1 RMS(Cart)= 0.01919766 RMS(Int)= 0.00047994 Iteration 2 RMS(Cart)= 0.00026272 RMS(Int)= 0.00039152 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00039152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04420 -0.00008 0.00013 -0.00028 -0.00015 2.04404 R2 2.04530 -0.00017 -0.00059 0.00017 -0.00027 2.04503 R3 2.50961 -0.00115 -0.00001 -0.00081 -0.00091 2.50870 R4 6.10047 -0.00015 0.04929 0.00623 0.05551 6.15599 R5 4.88190 0.00007 0.00684 0.03416 0.04080 4.92270 R6 2.04905 -0.00033 0.00015 -0.00080 -0.00089 2.04816 R7 2.04406 -0.00006 0.00020 -0.00025 -0.00005 2.04402 R8 5.10722 0.00017 0.00310 0.00409 0.00675 5.11397 R9 5.43365 0.00000 -0.02480 -0.01161 -0.03577 5.39788 R10 2.04380 0.00004 -0.00011 -0.00010 -0.00054 2.04326 R11 2.04070 0.00007 0.00010 0.00011 0.00021 2.04090 R12 2.52028 0.00028 -0.00028 0.00028 -0.00023 2.52005 R13 2.06735 -0.00008 -0.00013 0.00036 0.00023 2.06758 R14 2.77636 0.00090 0.00056 0.00051 0.00130 2.77767 R15 2.06710 -0.00015 -0.00014 -0.00010 -0.00024 2.06686 R16 2.51995 0.00058 -0.00045 0.00045 0.00033 2.52028 R17 2.04523 0.00004 0.00020 0.00007 0.00027 2.04550 R18 2.04157 -0.00001 -0.00027 -0.00005 -0.00032 2.04125 A1 1.97050 0.00002 -0.00013 0.00077 0.00082 1.97132 A2 2.15416 -0.00005 -0.00006 0.00057 0.00069 2.15485 A3 2.15852 0.00003 0.00019 -0.00135 -0.00151 2.15701 A4 1.94029 0.00021 -0.01041 -0.00387 -0.01431 1.92598 A5 1.65357 0.00019 -0.00400 -0.00648 -0.01048 1.64309 A6 2.15924 0.00005 0.00116 -0.00227 -0.00185 2.15739 A7 2.15346 -0.00003 -0.00046 0.00124 0.00115 2.15461 A8 1.97048 -0.00002 -0.00070 0.00103 0.00070 1.97119 A9 2.43181 0.00028 0.02169 0.00134 0.02313 2.45493 A10 2.04786 0.00027 0.02064 0.00018 0.02021 2.06807 A11 1.59471 0.00030 0.01320 0.01119 0.02436 1.61908 A12 1.58611 -0.00011 0.00187 -0.00238 -0.00109 1.58502 A13 1.97749 0.00000 0.00016 -0.00030 -0.00018 1.97731 A14 2.15390 0.00000 0.00028 -0.00022 -0.00060 2.15330 A15 2.15178 -0.00001 -0.00045 0.00051 0.00078 2.15255 A16 2.11775 0.00015 0.00008 0.00037 0.00065 2.11840 A17 2.16506 0.00006 0.00134 -0.00026 0.00070 2.16576 A18 2.00027 -0.00021 -0.00142 -0.00011 -0.00134 1.99892 A19 2.00017 -0.00021 -0.00137 -0.00032 -0.00190 1.99827 A20 2.16337 0.00013 0.00095 0.00068 0.00203 2.16540 A21 2.11956 0.00008 0.00042 -0.00035 -0.00013 2.11943 A22 2.01752 -0.00036 0.01842 -0.00263 0.01584 2.03336 A23 1.80297 -0.00018 -0.00432 -0.00811 -0.01260 1.79037 A24 2.15540 -0.00019 -0.00015 0.00055 0.00092 2.15632 A25 2.14374 0.00062 0.00283 -0.00022 0.00219 2.14593 A26 1.98403 -0.00043 -0.00269 -0.00032 -0.00311 1.98092 D1 -2.21980 0.00006 -0.01887 -0.00370 -0.02276 -2.24256 D2 -2.12164 0.00012 -0.02207 -0.00328 -0.02620 -2.14784 D3 0.92478 0.00014 -0.01961 -0.00316 -0.02294 0.90184 D4 1.02294 0.00021 -0.02281 -0.00274 -0.02638 0.99656 D5 -3.13915 0.00009 -0.00078 -0.00018 -0.00156 -3.14071 D6 0.00015 0.00000 -0.00018 -0.00001 -0.00052 -0.00037 D7 -0.00086 0.00000 0.00004 -0.00078 -0.00136 -0.00222 D8 3.13845 -0.00009 0.00064 -0.00060 -0.00032 3.13812 D9 -1.63350 0.00011 0.01237 -0.00596 0.00655 -1.62695 D10 2.25922 -0.00027 -0.00217 0.00437 0.00194 2.26117 D11 -1.68346 -0.00021 -0.03526 -0.01314 -0.04808 -1.73154 D12 -1.72653 -0.00019 -0.02799 -0.00686 -0.03544 -1.76197 D13 1.46021 -0.00012 -0.03580 -0.01329 -0.04903 1.41118 D14 1.41714 -0.00010 -0.02853 -0.00701 -0.03638 1.38076 D15 -2.07889 0.00006 0.01753 0.01580 0.03257 -2.04632 D16 2.05181 0.00006 0.01614 0.01500 0.03084 2.08266 D17 1.61969 0.00009 0.01404 0.01014 0.02378 1.64347 D18 -1.53849 0.00020 0.01437 0.01027 0.02432 -1.51417 D19 -3.12486 -0.00009 -0.00140 -0.00102 -0.00294 -3.12781 D20 0.00015 0.00002 -0.00107 -0.00089 -0.00240 -0.00225 D21 0.01021 -0.00019 -0.00294 -0.00172 -0.00472 0.00550 D22 3.13522 -0.00008 -0.00260 -0.00158 -0.00417 3.13105 D23 -2.42099 -0.00008 0.02180 -0.01692 0.00435 -2.41664 D24 0.73382 -0.00003 0.02194 -0.01718 0.00411 0.73794 D25 0.70502 0.00003 0.02213 -0.01680 0.00488 0.70990 D26 -2.42335 0.00008 0.02227 -0.01705 0.00464 -2.41871 D27 0.91140 -0.00022 -0.02094 0.01688 -0.00450 0.90690 D28 0.00803 -0.00019 -0.00299 -0.00065 -0.00379 0.00423 D29 3.14159 -0.00026 -0.00403 0.00032 -0.00368 3.13791 D30 -2.21610 -0.00017 -0.02079 0.01661 -0.00475 -2.22085 D31 -3.11947 -0.00014 -0.00284 -0.00092 -0.00404 -3.12351 D32 0.01409 -0.00021 -0.00388 0.00005 -0.00392 0.01017 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.061374 0.001800 NO RMS Displacement 0.019269 0.001200 NO Predicted change in Energy=-2.292281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672215 -0.717983 -0.502999 2 1 0 -3.629217 -1.147639 -0.239303 3 1 0 -2.015067 -1.422208 -0.996295 4 6 0 -2.341132 0.542541 -0.250314 5 1 0 -1.383286 0.975689 -0.514173 6 1 0 -3.000937 1.245436 0.240149 7 6 0 1.011964 1.586714 0.587156 8 1 0 0.592810 1.259881 1.528743 9 1 0 0.884108 2.643844 0.406797 10 6 0 1.633055 0.768173 -0.262898 11 1 0 2.056599 1.136727 -1.201979 12 6 0 1.827531 -0.669811 -0.028546 13 1 0 2.814757 -1.045937 -0.311691 14 6 0 0.892400 -1.478398 0.471864 15 1 0 -0.100109 -1.146281 0.748046 16 1 0 1.053881 -2.534108 0.633706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081661 0.000000 3 H 1.082182 1.803858 0.000000 4 C 1.327549 2.125086 2.126745 0.000000 5 H 2.128377 3.102947 2.526163 1.083839 0.000000 6 H 2.124934 2.520202 3.101139 1.081646 1.805148 7 C 4.480317 5.449796 4.552345 3.610388 2.706196 8 H 4.324386 5.171813 4.513363 3.505372 2.856436 9 H 4.977654 5.929830 5.187163 3.905053 2.961756 10 C 4.560884 5.600214 4.317920 3.980607 3.033894 11 H 5.127398 6.202707 4.813411 4.538586 3.511669 12 C 4.524946 5.481681 4.033385 4.347036 3.640446 13 H 5.500092 6.445182 4.892593 5.395388 4.663854 14 C 3.772939 4.589137 3.257609 3.880910 3.489063 15 H 2.892107 3.664623 2.604981 2.978427 2.782534 16 H 4.298163 4.961436 3.648516 4.666195 4.424487 6 7 8 9 10 6 H 0.000000 7 C 4.042308 0.000000 8 H 3.817813 1.081247 0.000000 9 H 4.132419 1.080000 1.805262 0.000000 10 C 4.685586 1.333550 2.129287 2.127806 0.000000 11 H 5.260249 2.120084 3.100756 2.496858 1.094118 12 C 5.201391 2.477124 2.770089 3.472734 1.469877 13 H 6.275126 3.314942 3.693377 4.225886 2.165593 14 C 4.757209 3.069609 2.950410 4.122764 2.476999 15 H 3.793820 2.954972 2.622831 3.930672 2.773266 16 H 5.557103 4.121298 3.925306 5.185701 3.470504 11 12 13 14 15 11 H 0.000000 12 C 2.166333 0.000000 13 H 2.476174 1.093735 0.000000 14 C 3.316020 1.333676 2.120480 0.000000 15 H 3.696771 2.132115 3.103153 1.082429 0.000000 16 H 4.224951 2.124315 2.491809 1.080182 1.808544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.744700 -0.522071 -0.212058 2 1 0 -3.698778 -0.867558 0.162595 3 1 0 -2.198024 -1.288884 -0.745219 4 6 0 -2.294304 0.714574 -0.038159 5 1 0 -1.339141 1.063470 -0.413181 6 1 0 -2.844011 1.480197 0.492503 7 6 0 1.197451 1.512125 0.416223 8 1 0 0.855309 1.244529 1.406388 9 1 0 1.132089 2.570903 0.213452 10 6 0 1.662441 0.624792 -0.463993 11 1 0 2.012366 0.933682 -1.453556 12 6 0 1.770588 -0.817352 -0.201189 13 1 0 2.691433 -1.277744 -0.570434 14 6 0 0.834147 -1.535907 0.419655 15 1 0 -0.096005 -1.119138 0.784038 16 1 0 0.931026 -2.596421 0.600536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3303612 1.6459873 1.2788308 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8154464919 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001443 0.000150 0.004495 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.706483697885E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0034 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 -0.000020262 0.000203089 0.000068308 2 1 0.000037505 0.000029727 -0.000000331 3 1 0.000095246 0.000273242 0.000008029 4 6 -0.000123291 -0.000117721 -0.000113452 5 1 -0.000034892 -0.000464169 0.000037666 6 1 0.000039808 -0.000074406 0.000018497 7 6 -0.000260276 0.000281778 0.000023980 8 1 -0.000077726 0.000037404 0.000178049 9 1 0.000174126 0.000033073 0.000047958 10 6 0.000279848 0.000470597 -0.000461804 11 1 -0.000089814 -0.000174914 0.000057591 12 6 -0.000171975 -0.000216001 0.000014345 13 1 0.000032381 0.000120602 0.000159091 14 6 0.000471013 -0.000292721 -0.000185190 15 1 0.000092753 0.000001036 0.000136808 16 1 -0.000444444 -0.000110615 0.000010455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471013 RMS 0.000197476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444730 RMS 0.000132218 Search for a local minimum. Step number 35 out of a maximum of 86 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 30 31 32 33 34 35 DE= -3.66D-05 DEPred=-2.29D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.3934D+00 4.4043D-01 Trust test= 1.60D+00 RLast= 1.47D-01 DXMaxT set to 8.28D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00036 0.00073 0.00127 0.00762 Eigenvalues --- 0.01073 0.01467 0.01658 0.02007 0.02170 Eigenvalues --- 0.02401 0.02545 0.02941 0.03088 0.03651 Eigenvalues --- 0.04164 0.06333 0.10247 0.10796 0.13627 Eigenvalues --- 0.14842 0.15264 0.15779 0.15946 0.16027 Eigenvalues --- 0.16106 0.16314 0.18554 0.27183 0.32999 Eigenvalues --- 0.34432 0.34726 0.35118 0.35374 0.35867 Eigenvalues --- 0.35954 0.36287 0.37232 0.39934 0.60262 Eigenvalues --- 0.66553 0.80120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.21591357D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.93555 -0.91472 0.00000 -2.75310 1.73227 Iteration 1 RMS(Cart)= 0.07992981 RMS(Int)= 0.01075855 Iteration 2 RMS(Cart)= 0.01182748 RMS(Int)= 0.00356288 Iteration 3 RMS(Cart)= 0.00013723 RMS(Int)= 0.00356159 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00356159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04404 -0.00005 -0.00006 0.00020 0.00014 2.04419 R2 2.04503 -0.00008 -0.00087 -0.00023 -0.00110 2.04393 R3 2.50870 -0.00043 -0.00148 0.00100 0.00362 2.51232 R4 6.15599 -0.00010 0.16392 0.09180 0.25110 6.40709 R5 4.92270 0.00005 0.09220 0.11977 0.21234 5.13504 R6 2.04816 -0.00010 -0.00135 0.00080 0.00407 2.05223 R7 2.04402 -0.00006 0.00020 -0.00006 0.00014 2.04415 R8 5.11397 0.00006 -0.01123 -0.04096 -0.04666 5.06731 R9 5.39788 0.00004 -0.20150 0.04282 -0.15960 5.23828 R10 2.04326 0.00018 -0.00074 0.00090 0.00104 2.04430 R11 2.04090 0.00000 0.00046 -0.00015 0.00032 2.04122 R12 2.52005 0.00033 -0.00014 0.00011 -0.00039 2.51965 R13 2.06758 -0.00014 0.00086 -0.00073 0.00013 2.06771 R14 2.77767 0.00044 0.00243 -0.00088 -0.00036 2.77730 R15 2.06686 -0.00005 -0.00131 0.00094 -0.00037 2.06649 R16 2.52028 0.00008 0.00052 -0.00150 -0.00526 2.51502 R17 2.04550 -0.00001 0.00052 -0.00002 0.00046 2.04595 R18 2.04125 0.00004 -0.00102 0.00072 -0.00030 2.04094 A1 1.97132 0.00003 -0.00036 0.00003 -0.00547 1.96585 A2 2.15485 -0.00001 0.00045 -0.00027 -0.00496 2.14989 A3 2.15701 -0.00002 -0.00009 0.00025 0.01043 2.16744 A4 1.92598 0.00014 -0.04285 -0.04333 -0.08468 1.84130 A5 1.64309 0.00012 -0.02869 -0.04036 -0.06958 1.57351 A6 2.15739 0.00001 0.00020 0.00032 0.01547 2.17286 A7 2.15461 -0.00003 0.00097 -0.00065 -0.00715 2.14745 A8 1.97119 0.00002 -0.00117 0.00033 -0.00831 1.96287 A9 2.45493 0.00015 0.08944 0.02634 0.11364 2.56857 A10 2.06807 0.00012 0.07325 0.02681 0.10390 2.17197 A11 1.61908 0.00019 0.08584 0.01942 0.10040 1.71948 A12 1.58502 -0.00009 0.01701 -0.05660 -0.03108 1.55394 A13 1.97731 -0.00001 0.00035 -0.00002 0.00061 1.97792 A14 2.15330 0.00007 -0.00056 0.00095 0.00328 2.15658 A15 2.15255 -0.00006 0.00018 -0.00092 -0.00395 2.14860 A16 2.11840 0.00010 -0.00005 0.00174 0.00003 2.11843 A17 2.16576 0.00005 0.00289 -0.00225 0.00399 2.16975 A18 1.99892 -0.00015 -0.00280 0.00050 -0.00401 1.99492 A19 1.99827 -0.00013 -0.00249 0.00046 -0.00104 1.99724 A20 2.16540 0.00010 0.00240 -0.00157 -0.00122 2.16418 A21 2.11943 0.00003 0.00009 0.00111 0.00224 2.12168 A22 2.03336 -0.00016 0.07412 -0.00797 0.06136 2.09472 A23 1.79037 -0.00018 -0.05454 -0.00353 -0.05443 1.73594 A24 2.15632 -0.00020 0.00118 -0.00048 -0.00030 2.15601 A25 2.14593 0.00040 0.00586 -0.00121 0.00583 2.15176 A26 1.98092 -0.00020 -0.00705 0.00169 -0.00554 1.97538 D1 -2.24256 0.00002 -0.09841 -0.04049 -0.13749 -2.38005 D2 -2.14784 0.00000 -0.11107 -0.03864 -0.14841 -2.29625 D3 0.90184 0.00007 -0.09786 -0.04154 -0.13779 0.76405 D4 0.99656 0.00006 -0.11052 -0.03970 -0.14871 0.84785 D5 -3.14071 0.00003 -0.00342 0.00104 -0.00012 -3.14084 D6 -0.00037 -0.00001 -0.00219 0.00088 -0.00114 -0.00151 D7 -0.00222 -0.00003 -0.00403 0.00221 0.00021 -0.00201 D8 3.13812 -0.00007 -0.00279 0.00204 -0.00081 3.13731 D9 -1.62695 0.00004 0.04054 0.00112 0.03788 -1.58907 D10 2.26117 -0.00021 0.01933 0.01318 0.03074 2.29191 D11 -1.73154 -0.00013 -0.14573 -0.11361 -0.26459 -1.99613 D12 -1.76197 -0.00015 -0.10802 -0.07820 -0.18465 -1.94662 D13 1.41118 -0.00009 -0.14685 -0.11346 -0.26367 1.14752 D14 1.38076 -0.00011 -0.10914 -0.07805 -0.18373 1.19703 D15 -2.04632 -0.00002 0.09930 0.08283 0.18522 -1.86109 D16 2.08266 0.00004 0.09681 0.08662 0.18647 2.26913 D17 1.64347 0.00007 0.10211 -0.01050 0.08961 1.73307 D18 -1.51417 0.00012 0.10464 -0.01141 0.09058 -1.42358 D19 -3.12781 -0.00004 -0.00616 0.00203 -0.00331 -3.13112 D20 -0.00225 0.00001 -0.00363 0.00112 -0.00233 -0.00459 D21 0.00550 -0.00010 -0.01191 0.00365 -0.00987 -0.00437 D22 3.13105 -0.00004 -0.00938 0.00274 -0.00889 3.12216 D23 -2.41664 -0.00003 -0.00764 0.03773 0.02882 -2.38783 D24 0.73794 -0.00001 -0.00757 0.03822 0.03017 0.76810 D25 0.70990 0.00003 -0.00526 0.03689 0.02976 0.73966 D26 -2.41871 0.00005 -0.00519 0.03738 0.03111 -2.38760 D27 0.90690 -0.00012 -0.01321 0.01678 0.00008 0.90698 D28 0.00423 -0.00012 -0.00572 -0.00094 -0.00664 -0.00240 D29 3.13791 -0.00015 -0.00649 -0.00003 -0.00853 3.12938 D30 -2.22085 -0.00010 -0.01313 0.01731 0.00156 -2.21929 D31 -3.12351 -0.00009 -0.00563 -0.00041 -0.00516 -3.12868 D32 0.01017 -0.00013 -0.00640 0.00051 -0.00706 0.00310 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.293786 0.001800 NO RMS Displacement 0.086987 0.001200 NO Predicted change in Energy=-1.831658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750925 -0.755112 -0.535132 2 1 0 -3.753355 -1.097982 -0.316661 3 1 0 -2.158989 -1.500108 -1.049383 4 6 0 -2.307384 0.453926 -0.205022 5 1 0 -1.306660 0.820224 -0.414198 6 1 0 -2.917240 1.186582 0.306258 7 6 0 1.048624 1.632201 0.577675 8 1 0 0.614474 1.324265 1.519468 9 1 0 0.946978 2.690260 0.385471 10 6 0 1.663704 0.795835 -0.258967 11 1 0 2.099019 1.148082 -1.199001 12 6 0 1.837674 -0.642720 -0.013470 13 1 0 2.831149 -1.026918 -0.260920 14 6 0 0.879328 -1.439130 0.454047 15 1 0 -0.117853 -1.095296 0.698147 16 1 0 1.016598 -2.497468 0.619951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081737 0.000000 3 H 1.081601 1.800164 0.000000 4 C 1.329464 2.124080 2.133826 0.000000 5 H 2.140610 3.110522 2.552228 1.085991 0.000000 6 H 2.122681 2.511244 3.103387 1.081720 1.802011 7 C 4.623222 5.595779 4.769430 3.641941 2.681507 8 H 4.457702 5.321333 4.718917 3.502657 2.771981 9 H 5.137372 6.077573 5.409716 3.992586 3.035686 10 C 4.687287 5.738851 4.528697 3.986145 2.974518 11 H 5.252126 6.330372 5.016565 4.570145 3.510278 12 C 4.619525 5.617722 4.216818 4.291949 3.491078 13 H 5.595411 6.585123 5.074156 5.347947 4.533970 14 C 3.824277 4.708728 3.390485 3.764726 3.261452 15 H 2.927417 3.774482 2.717346 2.830166 2.513919 16 H 4.308626 5.058484 3.723675 4.521079 4.180200 6 7 8 9 10 6 H 0.000000 7 C 4.000040 0.000000 8 H 3.736822 1.081796 0.000000 9 H 4.147228 1.080168 1.806225 0.000000 10 C 4.632193 1.333342 2.131420 2.125522 0.000000 11 H 5.237379 2.119972 3.102416 2.493203 1.094185 12 C 5.104682 2.479378 2.777615 3.472931 1.469685 13 H 6.185890 3.309312 3.689375 4.217265 2.164569 14 C 4.618455 3.078477 2.973487 4.130513 2.473601 15 H 3.632782 2.968909 2.658034 3.944878 2.768825 16 H 5.398676 4.130009 3.946705 5.193491 3.469450 11 12 13 14 15 11 H 0.000000 12 C 2.163505 0.000000 13 H 2.479240 1.093540 0.000000 14 C 3.303616 1.330890 2.119127 0.000000 15 H 3.680548 2.129627 3.101789 1.082671 0.000000 16 H 4.215478 2.124965 2.496206 1.080021 1.805320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.853701 -0.427726 -0.228753 2 1 0 -3.861748 -0.633096 0.105643 3 1 0 -2.414360 -1.259890 -0.761991 4 6 0 -2.234015 0.727026 -0.005119 5 1 0 -1.223821 0.956179 -0.331271 6 1 0 -2.692857 1.549109 0.527573 7 6 0 1.304108 1.500498 0.378498 8 1 0 0.937430 1.284711 1.373117 9 1 0 1.312286 2.555120 0.145112 10 6 0 1.721187 0.562957 -0.472892 11 1 0 2.094592 0.822588 -1.468081 12 6 0 1.743705 -0.876021 -0.174883 13 1 0 2.651378 -1.391348 -0.501070 14 6 0 0.750227 -1.527383 0.425117 15 1 0 -0.166370 -1.051725 0.750350 16 1 0 0.774404 -2.587745 0.628817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4141955 1.6039839 1.2575406 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6666556846 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.007205 -0.000639 0.019644 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.706666211517E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0034 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 0.001132675 0.002720687 0.000723537 2 1 -0.000113439 0.000048332 0.000042733 3 1 0.000716658 0.000868527 0.000103045 4 6 -0.000609887 -0.001853646 -0.000705339 5 1 -0.001200353 -0.001859572 -0.000396366 6 1 -0.000073069 0.000098456 0.000140316 7 6 0.000049820 0.000333498 0.000350662 8 1 0.000184324 -0.000003424 -0.000211068 9 1 -0.000227090 0.000048714 0.000102554 10 6 0.000423640 0.000727908 -0.000628136 11 1 0.000024279 0.000071514 0.000023168 12 6 0.001915205 0.001355032 -0.000885736 13 1 0.000211880 0.000027255 0.000016164 14 6 -0.002327151 -0.002341507 0.001103249 15 1 -0.000094040 -0.000058712 0.000146532 16 1 -0.000013451 -0.000183062 0.000074685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720687 RMS 0.000911879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003392187 RMS 0.000609702 Search for a local minimum. Step number 36 out of a maximum of 86 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 35 36 DE= 1.83D-05 DEPred=-1.83D-05 R=-9.96D-01 Trust test=-9.96D-01 RLast= 7.56D-01 DXMaxT set to 4.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00053 0.00077 0.00133 0.00661 Eigenvalues --- 0.01106 0.01492 0.01607 0.01988 0.02166 Eigenvalues --- 0.02400 0.02530 0.02855 0.03048 0.03772 Eigenvalues --- 0.04304 0.06440 0.10087 0.10486 0.13411 Eigenvalues --- 0.14664 0.15182 0.15866 0.15950 0.16031 Eigenvalues --- 0.16128 0.16491 0.18411 0.27119 0.32451 Eigenvalues --- 0.34466 0.34620 0.35171 0.35293 0.35868 Eigenvalues --- 0.35952 0.36172 0.37229 0.39904 0.60486 Eigenvalues --- 0.66747 0.84692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.40403852D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22050 1.80582 -0.97536 -1.90227 1.85132 Iteration 1 RMS(Cart)= 0.05566886 RMS(Int)= 0.00440359 Iteration 2 RMS(Cart)= 0.00350243 RMS(Int)= 0.00076833 Iteration 3 RMS(Cart)= 0.00002356 RMS(Int)= 0.00076815 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04419 0.00010 -0.00046 0.00007 -0.00039 2.04380 R2 2.04393 -0.00005 0.00051 -0.00014 0.00055 2.04448 R3 2.51232 -0.00339 -0.00407 0.00000 -0.00467 2.50765 R4 6.40709 -0.00033 -0.15055 0.00432 -0.14569 6.26140 R5 5.13504 -0.00015 -0.14441 0.02693 -0.11766 5.01738 R6 2.05223 -0.00095 -0.00437 -0.00014 -0.00534 2.04688 R7 2.04415 0.00017 -0.00033 -0.00006 -0.00038 2.04377 R8 5.06731 0.00067 0.05877 0.00112 0.05880 5.12611 R9 5.23828 0.00009 0.15017 0.00796 0.15881 5.39710 R10 2.04430 -0.00022 -0.00129 0.00065 -0.00112 2.04318 R11 2.04122 0.00005 -0.00003 -0.00006 -0.00009 2.04113 R12 2.51965 0.00019 -0.00017 0.00072 0.00039 2.52004 R13 2.06771 0.00001 -0.00019 -0.00015 -0.00034 2.06737 R14 2.77730 0.00072 0.00243 -0.00035 0.00257 2.77987 R15 2.06649 0.00018 0.00013 0.00033 0.00046 2.06695 R16 2.51502 0.00312 0.00422 0.00010 0.00520 2.52022 R17 2.04595 0.00003 0.00011 -0.00048 -0.00036 2.04559 R18 2.04094 0.00019 -0.00013 0.00030 0.00016 2.04111 A1 1.96585 0.00002 0.00638 0.00054 0.00784 1.97369 A2 2.14989 -0.00015 0.00537 0.00058 0.00687 2.15676 A3 2.16744 0.00013 -0.01175 -0.00112 -0.01471 2.15273 A4 1.84130 0.00029 0.05695 -0.00463 0.05216 1.89346 A5 1.57351 0.00028 0.04957 -0.00695 0.04256 1.61607 A6 2.17286 -0.00009 -0.01607 -0.00128 -0.02020 2.15266 A7 2.14745 0.00005 0.00759 0.00048 0.00949 2.15694 A8 1.96287 0.00004 0.00848 0.00081 0.01071 1.97358 A9 2.56857 0.00026 -0.07919 -0.00026 -0.07930 2.48927 A10 2.17197 0.00034 -0.06907 0.00040 -0.07012 2.10185 A11 1.71948 -0.00034 -0.07100 0.00484 -0.06549 1.65399 A12 1.55394 0.00049 0.01617 -0.00702 0.00733 1.56127 A13 1.97792 0.00010 -0.00088 0.00021 -0.00075 1.97717 A14 2.15658 -0.00013 -0.00326 0.00090 -0.00336 2.15322 A15 2.14860 0.00002 0.00418 -0.00111 0.00415 2.15275 A16 2.11843 0.00008 0.00201 -0.00025 0.00221 2.12064 A17 2.16975 -0.00029 -0.00286 -0.00006 -0.00381 2.16594 A18 1.99492 0.00021 0.00085 0.00031 0.00159 1.99651 A19 1.99724 0.00006 -0.00249 0.00071 -0.00204 1.99520 A20 2.16418 -0.00030 0.00378 -0.00057 0.00373 2.16791 A21 2.12168 0.00024 -0.00127 -0.00014 -0.00166 2.12001 A22 2.09472 -0.00088 -0.04480 -0.00543 -0.04961 2.04511 A23 1.73594 0.00058 0.04645 -0.00296 0.04296 1.77890 A24 2.15601 -0.00019 0.00105 -0.00138 0.00028 2.15629 A25 2.15176 0.00024 -0.00091 0.00012 -0.00124 2.15052 A26 1.97538 -0.00004 -0.00013 0.00127 0.00098 1.97636 D1 -2.38005 0.00025 0.10794 -0.00249 0.10500 -2.27505 D2 -2.29625 0.00036 0.11364 -0.00255 0.11007 -2.18618 D3 0.76405 0.00037 0.10722 -0.00246 0.10426 0.86831 D4 0.84785 0.00048 0.11291 -0.00252 0.10933 0.95717 D5 -3.14084 0.00046 -0.00181 0.00131 -0.00148 3.14087 D6 -0.00151 0.00012 0.00066 0.00063 0.00095 -0.00056 D7 -0.00201 0.00032 -0.00101 0.00128 -0.00066 -0.00267 D8 3.13731 -0.00002 0.00146 0.00060 0.00177 3.13908 D9 -1.58907 -0.00016 -0.03193 -0.00884 -0.04012 -1.62919 D10 2.29191 -0.00034 -0.03739 -0.00115 -0.03845 2.25346 D11 -1.99613 -0.00046 0.17457 -0.01559 0.16011 -1.83602 D12 -1.94662 -0.00019 0.11830 -0.00999 0.10763 -1.83899 D13 1.14752 -0.00014 0.17233 -0.01498 0.15791 1.30543 D14 1.19703 0.00013 0.11606 -0.00937 0.10542 1.30245 D15 -1.86109 0.00047 -0.13009 0.01174 -0.11948 -1.98057 D16 2.26913 0.00039 -0.13340 0.01367 -0.12063 2.14850 D17 1.73307 -0.00015 -0.07280 0.00216 -0.07077 1.66230 D18 -1.42358 -0.00004 -0.07286 0.00179 -0.07101 -1.49460 D19 -3.13112 -0.00009 -0.00188 0.00147 -0.00097 -3.13208 D20 -0.00459 0.00002 -0.00193 0.00109 -0.00121 -0.00580 D21 -0.00437 -0.00006 0.00128 0.00109 0.00253 -0.00184 D22 3.12216 0.00005 0.00123 0.00071 0.00229 3.12445 D23 -2.38783 -0.00035 0.00844 -0.00567 0.00241 -2.38541 D24 0.76810 -0.00027 0.00711 -0.00623 0.00032 0.76843 D25 0.73966 -0.00024 0.00840 -0.00603 0.00219 0.74185 D26 -2.38760 -0.00017 0.00707 -0.00658 0.00010 -2.38750 D27 0.90698 -0.00046 -0.02089 0.01383 -0.00708 0.89990 D28 -0.00240 -0.00021 -0.00210 0.00074 -0.00147 -0.00387 D29 3.12938 -0.00029 -0.00019 0.00202 0.00213 3.13151 D30 -2.21929 -0.00038 -0.02230 0.01323 -0.00932 -2.22861 D31 -3.12868 -0.00012 -0.00351 0.00014 -0.00370 -3.13238 D32 0.00310 -0.00020 -0.00160 0.00142 -0.00010 0.00300 Item Value Threshold Converged? Maximum Force 0.003392 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.183082 0.001800 NO RMS Displacement 0.057027 0.001200 NO Predicted change in Energy=-9.924364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703123 -0.730023 -0.521398 2 1 0 -3.672214 -1.138986 -0.269763 3 1 0 -2.064502 -1.436984 -1.034093 4 6 0 -2.333486 0.511607 -0.233950 5 1 0 -1.361548 0.917107 -0.487228 6 1 0 -2.969407 1.222163 0.276335 7 6 0 1.032293 1.607626 0.585633 8 1 0 0.621086 1.291146 1.534184 9 1 0 0.912360 2.664845 0.399722 10 6 0 1.638253 0.777986 -0.264581 11 1 0 2.051417 1.133082 -1.213288 12 6 0 1.829019 -0.659837 -0.019130 13 1 0 2.822067 -1.034092 -0.283981 14 6 0 0.887831 -1.468448 0.469664 15 1 0 -0.107609 -1.136049 0.734937 16 1 0 1.042703 -2.524500 0.635201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081531 0.000000 3 H 1.081890 1.804921 0.000000 4 C 1.326990 2.125543 2.123580 0.000000 5 H 2.124624 3.100642 2.516933 1.083163 0.000000 6 H 2.125633 2.523328 3.099539 1.081516 1.805906 7 C 4.543506 5.514341 4.635008 3.633378 2.712623 8 H 4.400103 5.252827 4.609894 3.530365 2.856021 9 H 5.044334 5.994635 5.267118 3.946326 3.001987 10 C 4.602998 5.645871 4.382766 3.980779 3.011268 11 H 5.153205 6.229966 4.855733 4.535715 3.496018 12 C 4.560428 5.527745 4.098001 4.329535 3.589650 13 H 5.538642 6.495144 4.960197 5.382510 4.620728 14 C 3.797687 4.631339 3.313388 3.846111 3.415586 15 H 2.912032 3.703490 2.655082 2.933946 2.698426 16 H 4.311506 4.996904 3.691064 4.622989 4.345680 6 7 8 9 10 6 H 0.000000 7 C 4.032102 0.000000 8 H 3.805074 1.081203 0.000000 9 H 4.143027 1.080119 1.805241 0.000000 10 C 4.660517 1.333549 2.129205 2.128016 0.000000 11 H 5.237899 2.121302 3.101521 2.499109 1.094003 12 C 5.162763 2.478285 2.770960 3.474076 1.471044 13 H 6.240659 3.307294 3.681952 4.218597 2.164583 14 C 4.706916 3.081648 2.969801 4.133958 2.479660 15 H 3.736492 2.974797 2.657267 3.949620 2.776796 16 H 5.501209 4.132437 3.942726 5.196320 3.474291 11 12 13 14 15 11 H 0.000000 12 C 2.165648 0.000000 13 H 2.480757 1.093782 0.000000 14 C 3.309716 1.333644 2.120829 0.000000 15 H 3.688621 2.132117 3.103481 1.082478 0.000000 16 H 4.220464 2.126831 2.496467 1.080108 1.805814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.787563 -0.484820 -0.219762 2 1 0 -3.758258 -0.790186 0.146588 3 1 0 -2.276129 -1.265208 -0.767408 4 6 0 -2.274970 0.722963 -0.021242 5 1 0 -1.301956 1.024559 -0.389383 6 1 0 -2.783652 1.506594 0.523589 7 6 0 1.246624 1.510621 0.402327 8 1 0 0.911125 1.263576 1.400029 9 1 0 1.206891 2.568567 0.188247 10 6 0 1.678276 0.601439 -0.472555 11 1 0 2.019305 0.886707 -1.472137 12 6 0 1.758904 -0.840274 -0.191607 13 1 0 2.678705 -1.316801 -0.542673 14 6 0 0.803764 -1.538967 0.423328 15 1 0 -0.122270 -1.103835 0.776712 16 1 0 0.876022 -2.599743 0.613502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404265 1.6285371 1.2692730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6996811322 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.004769 -0.000265 -0.011901 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.706089703722E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0034 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 -0.000254650 -0.000438722 0.000026335 2 1 0.000030258 0.000024654 -0.000049405 3 1 -0.000001604 -0.000149461 -0.000097661 4 6 -0.000086635 0.000380746 0.000166226 5 1 0.000315873 0.000159927 0.000006973 6 1 0.000025007 -0.000082216 -0.000025911 7 6 0.000041047 0.000108381 -0.000108938 8 1 -0.000035020 0.000013129 0.000190144 9 1 0.000019528 -0.000069164 -0.000052282 10 6 -0.000017811 -0.000208622 -0.000056114 11 1 -0.000014640 -0.000019564 0.000133800 12 6 -0.000283430 -0.000050796 0.000052163 13 1 -0.000033799 -0.000012644 0.000000585 14 6 0.000315105 0.000217415 -0.000057449 15 1 -0.000008305 0.000126378 -0.000092224 16 1 -0.000010925 0.000000559 -0.000036241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438722 RMS 0.000144801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507062 RMS 0.000101923 Search for a local minimum. Step number 37 out of a maximum of 86 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 34 35 36 37 DE= -5.77D-05 DEPred=-9.92D-05 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 6.9668D-01 1.5019D+00 Trust test= 5.81D-01 RLast= 5.01D-01 DXMaxT set to 6.97D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00061 0.00070 0.00128 0.00737 Eigenvalues --- 0.01117 0.01397 0.01569 0.01965 0.02180 Eigenvalues --- 0.02384 0.02457 0.02882 0.03108 0.03935 Eigenvalues --- 0.04338 0.06169 0.10069 0.10506 0.13262 Eigenvalues --- 0.14830 0.15294 0.15845 0.15970 0.16052 Eigenvalues --- 0.16139 0.16616 0.18452 0.27180 0.32378 Eigenvalues --- 0.34393 0.34612 0.35150 0.35229 0.35868 Eigenvalues --- 0.35953 0.36180 0.37041 0.40430 0.60479 Eigenvalues --- 0.66665 0.89130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.59728126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27603 0.21880 -0.83722 0.34590 -0.00351 Iteration 1 RMS(Cart)= 0.02459515 RMS(Int)= 0.00057418 Iteration 2 RMS(Cart)= 0.00063244 RMS(Int)= 0.00012634 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00012634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 -0.00005 0.00002 -0.00008 -0.00006 2.04374 R2 2.04448 0.00009 -0.00030 0.00016 -0.00010 2.04438 R3 2.50765 0.00051 0.00081 -0.00029 0.00048 2.50812 R4 6.26140 0.00002 0.06521 0.00810 0.07336 6.33476 R5 5.01738 -0.00001 0.05883 0.00931 0.06806 5.08543 R6 2.04688 0.00029 0.00084 0.00004 0.00079 2.04767 R7 2.04377 -0.00008 -0.00002 -0.00009 -0.00011 2.04366 R8 5.12611 -0.00008 -0.00931 0.00349 -0.00590 5.12022 R9 5.39710 0.00003 -0.02333 0.00540 -0.01785 5.37924 R10 2.04318 0.00016 0.00039 0.00012 0.00045 2.04362 R11 2.04113 -0.00006 0.00006 -0.00011 -0.00005 2.04108 R12 2.52004 0.00002 -0.00001 -0.00004 -0.00010 2.51994 R13 2.06737 -0.00013 -0.00011 -0.00015 -0.00026 2.06711 R14 2.77987 -0.00019 0.00008 -0.00027 -0.00012 2.77975 R15 2.06695 -0.00003 0.00003 0.00007 0.00010 2.06704 R16 2.52022 -0.00039 -0.00128 0.00052 -0.00065 2.51958 R17 2.04559 0.00002 0.00003 0.00021 0.00025 2.04584 R18 2.04111 -0.00001 0.00000 0.00005 0.00005 2.04116 A1 1.97369 0.00002 -0.00083 0.00032 -0.00049 1.97319 A2 2.15676 0.00003 -0.00080 0.00017 -0.00061 2.15615 A3 2.15273 -0.00005 0.00163 -0.00049 0.00111 2.15384 A4 1.89346 -0.00004 -0.02268 -0.00320 -0.02574 1.86772 A5 1.61607 -0.00006 -0.01916 -0.00316 -0.02214 1.59392 A6 2.15266 -0.00001 0.00273 -0.00077 0.00178 2.15444 A7 2.15694 -0.00003 -0.00132 0.00020 -0.00103 2.15591 A8 1.97358 0.00004 -0.00141 0.00057 -0.00075 1.97283 A9 2.48927 -0.00001 0.02656 0.00184 0.02815 2.51742 A10 2.10185 -0.00004 0.02524 0.00218 0.02715 2.12900 A11 1.65399 0.00004 0.02341 0.00169 0.02509 1.67908 A12 1.56127 -0.00007 -0.01297 -0.00286 -0.01588 1.54538 A13 1.97717 -0.00002 0.00016 -0.00007 0.00003 1.97720 A14 2.15322 0.00006 0.00091 0.00009 0.00076 2.15398 A15 2.15275 -0.00004 -0.00108 -0.00002 -0.00081 2.15194 A16 2.12064 -0.00005 0.00040 -0.00040 0.00008 2.12072 A17 2.16594 0.00008 0.00069 -0.00013 0.00039 2.16633 A18 1.99651 -0.00002 -0.00108 0.00052 -0.00047 1.99604 A19 1.99520 0.00000 -0.00042 0.00038 -0.00008 1.99512 A20 2.16791 0.00004 -0.00028 -0.00028 -0.00049 2.16742 A21 2.12001 -0.00004 0.00069 -0.00010 0.00056 2.12057 A22 2.04511 0.00013 0.01135 0.00026 0.01148 2.05659 A23 1.77890 -0.00013 -0.01088 -0.00123 -0.01205 1.76684 A24 2.15629 -0.00009 -0.00038 -0.00009 -0.00043 2.15587 A25 2.15052 0.00000 0.00179 -0.00090 0.00086 2.15138 A26 1.97636 0.00010 -0.00140 0.00098 -0.00044 1.97591 D1 -2.27505 -0.00005 -0.03147 -0.00332 -0.03510 -2.31015 D2 -2.18618 -0.00013 -0.03430 -0.00408 -0.03854 -2.22472 D3 0.86831 -0.00004 -0.03175 -0.00305 -0.03509 0.83322 D4 0.95717 -0.00012 -0.03458 -0.00381 -0.03853 0.91865 D5 3.14087 -0.00007 0.00007 0.00113 0.00091 -3.14141 D6 -0.00056 -0.00003 -0.00013 0.00049 0.00024 -0.00033 D7 -0.00267 -0.00007 0.00038 0.00084 0.00089 -0.00178 D8 3.13908 -0.00003 0.00019 0.00019 0.00022 3.13931 D9 -1.62919 -0.00003 0.00551 -0.00224 0.00326 -1.62593 D10 2.25346 0.00000 0.00404 0.00004 0.00401 2.25746 D11 -1.83602 0.00002 -0.07049 -0.01033 -0.08074 -1.91676 D12 -1.83899 -0.00003 -0.04968 -0.00733 -0.05711 -1.89611 D13 1.30543 -0.00002 -0.07032 -0.00974 -0.08013 1.22530 D14 1.30245 -0.00007 -0.04950 -0.00675 -0.05651 1.24595 D15 -1.98057 -0.00010 0.04772 0.00689 0.05427 -1.92630 D16 2.14850 -0.00006 0.04862 0.00710 0.05566 2.20416 D17 1.66230 0.00005 0.01685 0.00215 0.01900 1.68130 D18 -1.49460 0.00002 0.01708 0.00193 0.01902 -1.47558 D19 -3.13208 0.00004 -0.00089 0.00157 0.00064 -3.13145 D20 -0.00580 0.00001 -0.00066 0.00135 0.00066 -0.00514 D21 -0.00184 0.00004 -0.00256 0.00202 -0.00055 -0.00238 D22 3.12445 0.00002 -0.00233 0.00180 -0.00053 3.12392 D23 -2.38541 0.00006 0.01331 0.00006 0.01334 -2.37207 D24 0.76843 0.00005 0.01349 0.00057 0.01402 0.78245 D25 0.74185 0.00003 0.01353 -0.00015 0.01336 0.75521 D26 -2.38750 0.00002 0.01371 0.00036 0.01404 -2.37346 D27 0.89990 0.00008 -0.00028 0.00265 0.00246 0.90236 D28 -0.00387 0.00004 -0.00237 0.00144 -0.00101 -0.00488 D29 3.13151 0.00001 -0.00236 -0.00012 -0.00252 3.12899 D30 -2.22861 0.00007 -0.00008 0.00319 0.00320 -2.22541 D31 -3.13238 0.00004 -0.00217 0.00198 -0.00027 -3.13265 D32 0.00300 0.00000 -0.00217 0.00042 -0.00179 0.00122 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.085705 0.001800 NO RMS Displacement 0.024819 0.001200 NO Predicted change in Energy=-8.503417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724012 -0.739776 -0.534132 2 1 0 -3.705448 -1.126199 -0.295173 3 1 0 -2.102577 -1.455124 -1.056121 4 6 0 -2.322594 0.486144 -0.221794 5 1 0 -1.338888 0.871754 -0.462151 6 1 0 -2.942861 1.203433 0.298123 7 6 0 1.045044 1.621188 0.585044 8 1 0 0.638261 1.311440 1.537983 9 1 0 0.929164 2.678016 0.394547 10 6 0 1.642659 0.785331 -0.264902 11 1 0 2.051711 1.134375 -1.217473 12 6 0 1.829255 -0.652144 -0.014644 13 1 0 2.823619 -1.028617 -0.271506 14 6 0 0.882843 -1.457461 0.468536 15 1 0 -0.113732 -1.121773 0.725835 16 1 0 1.032699 -2.513947 0.636093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081499 0.000000 3 H 1.081839 1.804557 0.000000 4 C 1.327242 2.125399 2.124389 0.000000 5 H 2.126212 3.101661 2.519996 1.083580 0.000000 6 H 2.125231 2.522048 3.099674 1.081456 1.805756 7 C 4.586120 5.557886 4.697301 3.644215 2.709502 8 H 4.450397 5.307575 4.679257 3.541835 2.846573 9 H 5.088167 6.035511 5.327170 3.969649 3.023338 10 C 4.633168 5.679534 4.435364 3.976758 2.989314 11 H 5.175609 6.253456 4.897924 4.532784 3.483625 12 C 4.583643 5.562046 4.145932 4.310042 3.543960 13 H 5.561350 6.529839 5.006490 5.364745 4.579762 14 C 3.811799 4.663196 3.352211 3.811690 3.350747 15 H 2.923526 3.734019 2.691096 2.891794 2.624208 16 H 4.316247 5.024254 3.716806 4.581977 4.277094 6 7 8 9 10 6 H 0.000000 7 C 4.019979 0.000000 8 H 3.791220 1.081439 0.000000 9 H 4.144426 1.080094 1.805436 0.000000 10 C 4.638835 1.333495 2.129789 2.127488 0.000000 11 H 5.219918 2.121186 3.101892 2.498309 1.093868 12 C 5.129724 2.478437 2.772144 3.473840 1.470979 13 H 6.209574 3.304311 3.677759 4.215651 2.164513 14 C 4.663196 3.085119 2.978313 4.136398 2.478985 15 H 3.686936 2.981010 2.673127 3.954211 2.775520 16 H 5.453275 4.135469 3.950010 5.198610 3.474058 11 12 13 14 15 11 H 0.000000 12 C 2.165164 0.000000 13 H 2.483793 1.093833 0.000000 14 C 3.305525 1.333302 2.120892 0.000000 15 H 3.681819 2.131679 3.103449 1.082612 0.000000 16 H 4.217149 2.127033 2.497466 1.080137 1.805686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.817479 -0.456213 -0.225303 2 1 0 -3.802993 -0.723620 0.130922 3 1 0 -2.336086 -1.252336 -0.777411 4 6 0 -2.255992 0.726982 -0.010002 5 1 0 -1.268471 0.993285 -0.367816 6 1 0 -2.736247 1.524838 0.539842 7 6 0 1.280987 1.506820 0.392410 8 1 0 0.948778 1.274643 1.395028 9 1 0 1.258794 2.563361 0.169182 10 6 0 1.690531 0.583170 -0.477850 11 1 0 2.029221 0.854141 -1.482046 12 6 0 1.748404 -0.857410 -0.186026 13 1 0 2.663247 -1.349809 -0.528189 14 6 0 0.779132 -1.537006 0.427453 15 1 0 -0.142206 -1.084861 0.772054 16 1 0 0.832465 -2.597706 0.624342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3597379 1.6181944 1.2647363 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6661278859 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001991 -0.000554 0.005851 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705926167176E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0034 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 -0.000086569 -0.000096104 0.000076897 2 1 0.000006252 0.000006516 -0.000026714 3 1 0.000041293 -0.000066585 -0.000085687 4 6 -0.000099337 0.000136263 0.000040931 5 1 0.000131123 -0.000013006 0.000000650 6 1 0.000009751 -0.000023668 -0.000000179 7 6 0.000068139 0.000092445 0.000002693 8 1 0.000016396 0.000004079 0.000031489 9 1 -0.000037359 -0.000028387 -0.000026984 10 6 -0.000027583 -0.000142813 0.000023277 11 1 0.000018822 0.000021926 0.000048740 12 6 -0.000023355 0.000024354 -0.000054528 13 1 -0.000047356 -0.000006760 -0.000003275 14 6 -0.000027223 -0.000006745 0.000023767 15 1 0.000010643 0.000062165 -0.000059258 16 1 0.000046364 0.000036319 0.000008180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142813 RMS 0.000055179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136634 RMS 0.000035804 Search for a local minimum. Step number 38 out of a maximum of 86 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 35 36 37 38 DE= -1.64D-05 DEPred=-8.50D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.1717D+00 6.4775D-01 Trust test= 1.92D+00 RLast= 2.16D-01 DXMaxT set to 6.97D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00048 0.00071 0.00126 0.00685 Eigenvalues --- 0.01125 0.01302 0.01572 0.01958 0.02181 Eigenvalues --- 0.02371 0.02452 0.02863 0.03099 0.03836 Eigenvalues --- 0.04344 0.06193 0.10133 0.10624 0.13192 Eigenvalues --- 0.14776 0.15340 0.15859 0.15984 0.16079 Eigenvalues --- 0.16144 0.16697 0.18393 0.27153 0.32133 Eigenvalues --- 0.34349 0.34597 0.35149 0.35284 0.35869 Eigenvalues --- 0.35952 0.36189 0.37154 0.40440 0.60541 Eigenvalues --- 0.66654 0.84952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.71431253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18871 0.05943 0.08385 -0.54126 0.20927 Iteration 1 RMS(Cart)= 0.01947950 RMS(Int)= 0.00043981 Iteration 2 RMS(Cart)= 0.00039381 RMS(Int)= 0.00030118 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00030118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 -0.00001 -0.00003 0.00000 -0.00003 2.04371 R2 2.04438 0.00008 -0.00019 0.00010 -0.00005 2.04432 R3 2.50812 0.00014 0.00032 -0.00014 0.00050 2.50863 R4 6.33476 -0.00001 0.04944 0.01131 0.06044 6.39520 R5 5.08543 -0.00001 0.04560 0.02185 0.06738 5.15282 R6 2.04767 0.00013 0.00036 -0.00003 0.00066 2.04833 R7 2.04366 -0.00002 -0.00006 0.00000 -0.00006 2.04359 R8 5.12022 0.00000 -0.00342 0.00316 0.00014 5.12036 R9 5.37924 0.00001 -0.00946 0.01136 0.00189 5.38113 R10 2.04362 0.00002 0.00026 -0.00008 0.00021 2.04383 R11 2.04108 -0.00002 0.00003 -0.00003 0.00000 2.04108 R12 2.51994 0.00001 0.00000 0.00005 -0.00004 2.51990 R13 2.06711 -0.00003 -0.00014 0.00005 -0.00009 2.06702 R14 2.77975 -0.00009 0.00022 -0.00024 -0.00015 2.77960 R15 2.06704 -0.00004 0.00006 0.00000 0.00006 2.06711 R16 2.51958 -0.00007 -0.00065 0.00030 -0.00064 2.51894 R17 2.04584 -0.00001 0.00005 -0.00008 -0.00005 2.04579 R18 2.04116 -0.00003 0.00002 0.00002 0.00004 2.04120 A1 1.97319 0.00000 -0.00013 0.00015 -0.00045 1.97274 A2 2.15615 0.00001 -0.00020 0.00014 -0.00053 2.15562 A3 2.15384 -0.00001 0.00034 -0.00029 0.00098 2.15482 A4 1.86772 -0.00002 -0.01703 -0.00497 -0.02180 1.84592 A5 1.59392 -0.00003 -0.01452 -0.00540 -0.01981 1.57411 A6 2.15444 -0.00002 0.00085 -0.00071 0.00138 2.15582 A7 2.15591 0.00000 -0.00045 0.00029 -0.00078 2.15513 A8 1.97283 0.00002 -0.00039 0.00042 -0.00059 1.97224 A9 2.51742 0.00001 0.01852 0.00068 0.01882 2.53624 A10 2.12900 0.00001 0.01799 0.00159 0.01974 2.14874 A11 1.67908 -0.00001 0.01672 0.00282 0.01913 1.69822 A12 1.54538 -0.00002 -0.01127 -0.00721 -0.01772 1.52767 A13 1.97720 0.00000 0.00006 -0.00001 -0.00003 1.97717 A14 2.15398 0.00000 0.00053 -0.00015 0.00044 2.15442 A15 2.15194 0.00000 -0.00060 0.00017 -0.00041 2.15153 A16 2.12072 -0.00005 0.00044 -0.00040 -0.00006 2.12067 A17 2.16633 0.00004 0.00031 -0.00010 0.00041 2.16674 A18 1.99604 0.00001 -0.00074 0.00049 -0.00035 1.99568 A19 1.99512 0.00002 -0.00047 0.00031 -0.00009 1.99503 A20 2.16742 0.00000 0.00000 0.00001 -0.00012 2.16731 A21 2.12057 -0.00002 0.00046 -0.00032 0.00021 2.12078 A22 2.05659 0.00004 0.00691 -0.00341 0.00290 2.05949 A23 1.76684 -0.00001 -0.00705 -0.00009 -0.00676 1.76009 A24 2.15587 -0.00004 -0.00030 0.00016 -0.00021 2.15565 A25 2.15138 -0.00003 0.00133 -0.00114 0.00025 2.15163 A26 1.97591 0.00008 -0.00103 0.00098 -0.00004 1.97588 D1 -2.31015 -0.00002 -0.02145 -0.00350 -0.02508 -2.33523 D2 -2.22472 -0.00005 -0.02375 -0.00310 -0.02680 -2.25152 D3 0.83322 0.00000 -0.02170 -0.00304 -0.02485 0.80837 D4 0.91865 -0.00004 -0.02399 -0.00265 -0.02656 0.89208 D5 -3.14141 -0.00002 0.00009 0.00027 0.00035 -3.14106 D6 -0.00033 0.00000 0.00001 0.00049 0.00043 0.00010 D7 -0.00178 -0.00003 0.00036 -0.00023 0.00009 -0.00169 D8 3.13931 -0.00002 0.00028 -0.00001 0.00017 3.13947 D9 -1.62593 -0.00003 0.00187 -0.00345 -0.00192 -1.62786 D10 2.25746 -0.00001 0.00101 0.00123 0.00194 2.25940 D11 -1.91676 -0.00001 -0.05328 -0.01408 -0.06781 -1.98456 D12 -1.89611 -0.00001 -0.03796 -0.00846 -0.04630 -1.94240 D13 1.22530 -0.00002 -0.05321 -0.01428 -0.06788 1.15742 D14 1.24595 -0.00003 -0.03788 -0.00866 -0.04637 1.19958 D15 -1.92630 -0.00002 0.03527 0.01233 0.04749 -1.87881 D16 2.20416 -0.00001 0.03602 0.01286 0.04931 2.25348 D17 1.68130 0.00003 0.01080 0.00045 0.01114 1.69244 D18 -1.47558 0.00002 0.01095 -0.00006 0.01073 -1.46485 D19 -3.13145 0.00002 -0.00060 0.00090 0.00031 -3.13113 D20 -0.00514 0.00001 -0.00045 0.00039 -0.00009 -0.00524 D21 -0.00238 0.00005 -0.00176 0.00180 -0.00011 -0.00249 D22 3.12392 0.00003 -0.00161 0.00129 -0.00051 3.12340 D23 -2.37207 0.00002 0.01177 -0.00075 0.01090 -2.36117 D24 0.78245 0.00002 0.01188 -0.00106 0.01079 0.79324 D25 0.75521 0.00001 0.01192 -0.00123 0.01052 0.76573 D26 -2.37346 0.00000 0.01203 -0.00154 0.01041 -2.36304 D27 0.90236 0.00004 -0.00032 0.00784 0.00733 0.90969 D28 -0.00488 0.00003 -0.00196 0.00187 -0.00020 -0.00508 D29 3.12899 0.00003 -0.00201 0.00215 -0.00011 3.12888 D30 -2.22541 0.00003 -0.00020 0.00751 0.00721 -2.21820 D31 -3.13265 0.00002 -0.00184 0.00153 -0.00032 -3.13297 D32 0.00122 0.00002 -0.00189 0.00181 -0.00023 0.00099 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.067862 0.001800 NO RMS Displacement 0.019629 0.001200 NO Predicted change in Energy=-5.372501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738291 -0.746702 -0.546619 2 1 0 -3.728795 -1.115354 -0.317253 3 1 0 -2.130581 -1.467790 -1.076744 4 6 0 -2.312542 0.465999 -0.214391 5 1 0 -1.320011 0.835843 -0.444603 6 1 0 -2.920423 1.187729 0.313870 7 6 0 1.055840 1.631857 0.586661 8 1 0 0.657125 1.327460 1.544846 9 1 0 0.942369 2.688402 0.393178 10 6 0 1.642162 0.790790 -0.265974 11 1 0 2.043335 1.134989 -1.223592 12 6 0 1.826487 -0.646379 -0.012746 13 1 0 2.820557 -1.024709 -0.268153 14 6 0 0.878729 -1.449024 0.471313 15 1 0 -0.117351 -1.111009 0.727362 16 1 0 1.026533 -2.505462 0.641109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081485 0.000000 3 H 1.081810 1.804252 0.000000 4 C 1.327509 2.125330 2.125159 0.000000 5 H 2.127528 3.102520 2.522569 1.083929 0.000000 6 H 2.125002 2.521105 3.099909 1.081422 1.805665 7 C 4.619231 5.590793 4.746368 3.653342 2.709578 8 H 4.495022 5.354535 4.738931 3.557521 2.847571 9 H 5.121564 6.065727 5.373791 3.987814 3.041745 10 C 4.650915 5.699403 4.471255 3.968354 2.967896 11 H 5.182954 6.261229 4.921139 4.521029 3.465315 12 C 4.596987 5.583352 4.179139 4.290642 3.504844 13 H 5.572757 6.550163 5.036259 5.345447 4.542806 14 C 3.822601 4.686411 3.384196 3.784404 3.300602 15 H 2.936848 3.759490 2.726754 2.862292 2.571016 16 H 4.321786 5.046186 3.741009 4.550921 4.224849 6 7 8 9 10 6 H 0.000000 7 C 4.010278 0.000000 8 H 3.785984 1.081549 0.000000 9 H 4.144812 1.080092 1.805509 0.000000 10 C 4.616380 1.333474 2.130113 2.127233 0.000000 11 H 5.196679 2.121095 3.102076 2.497832 1.093822 12 C 5.099391 2.478618 2.773002 3.473788 1.470902 13 H 6.180007 3.301860 3.674249 4.213329 2.164407 14 C 4.627182 3.088122 2.985037 4.138652 2.478545 15 H 3.648614 2.986552 2.685931 3.958561 2.774787 16 H 5.415275 4.137781 3.955312 5.200459 3.473769 11 12 13 14 15 11 H 0.000000 12 C 2.164819 0.000000 13 H 2.486209 1.093865 0.000000 14 C 3.302444 1.332966 2.120742 0.000000 15 H 3.676860 2.131232 3.103192 1.082585 0.000000 16 H 4.214722 2.126886 2.497581 1.080156 1.805660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.838706 -0.433316 -0.229840 2 1 0 -3.834259 -0.671060 0.119391 3 1 0 -2.381714 -1.240199 -0.786985 4 6 0 -2.239882 0.729127 -0.000892 5 1 0 -1.242281 0.967778 -0.351234 6 1 0 -2.697172 1.536605 0.554389 7 6 0 1.309436 1.503388 0.386109 8 1 0 0.985734 1.281890 1.394030 9 1 0 1.299889 2.558826 0.156854 10 6 0 1.695762 0.569293 -0.483587 11 1 0 2.026615 0.829997 -1.493051 12 6 0 1.737239 -0.870344 -0.184790 13 1 0 2.645954 -1.374935 -0.525619 14 6 0 0.761081 -1.535296 0.433072 15 1 0 -0.154270 -1.070433 0.776620 16 1 0 0.801919 -2.595590 0.635177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714713 1.6119110 1.2627832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6518321799 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001413 -0.000728 0.004526 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705882139059E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0034 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 0.000065339 0.000254021 0.000128885 2 1 -0.000006997 -0.000002099 -0.000009708 3 1 0.000086671 0.000011411 -0.000057476 4 6 -0.000127238 -0.000147097 -0.000052525 5 1 -0.000039753 -0.000141356 -0.000024066 6 1 0.000000487 0.000013441 0.000006556 7 6 0.000074748 0.000045877 0.000043618 8 1 0.000044694 -0.000006502 -0.000050024 9 1 -0.000063596 -0.000012198 -0.000014834 10 6 -0.000023306 -0.000031181 0.000038489 11 1 0.000031112 0.000041739 0.000000124 12 6 0.000257912 0.000152053 -0.000136400 13 1 -0.000038862 0.000004123 -0.000021349 14 6 -0.000269961 -0.000227919 0.000177946 15 1 -0.000033175 0.000013088 -0.000032762 16 1 0.000041924 0.000032599 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269961 RMS 0.000097426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303347 RMS 0.000053365 Search for a local minimum. Step number 39 out of a maximum of 86 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 36 37 38 39 DE= -4.40D-06 DEPred=-5.37D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.1717D+00 5.3844D-01 Trust test= 8.20D-01 RLast= 1.79D-01 DXMaxT set to 6.97D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00054 0.00073 0.00128 0.00630 Eigenvalues --- 0.01090 0.01244 0.01580 0.01956 0.02176 Eigenvalues --- 0.02358 0.02458 0.02846 0.03116 0.03895 Eigenvalues --- 0.04321 0.06221 0.10140 0.10633 0.13118 Eigenvalues --- 0.14752 0.15342 0.15867 0.15985 0.16067 Eigenvalues --- 0.16161 0.16810 0.18326 0.27143 0.32059 Eigenvalues --- 0.34326 0.34584 0.35138 0.35326 0.35869 Eigenvalues --- 0.35952 0.36184 0.37267 0.40298 0.60488 Eigenvalues --- 0.66751 0.85619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.89120452D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09162 -1.09633 0.07691 -0.17524 0.10305 Iteration 1 RMS(Cart)= 0.01252601 RMS(Int)= 0.00012411 Iteration 2 RMS(Cart)= 0.00012192 RMS(Int)= 0.00010359 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04371 0.00001 -0.00007 0.00003 -0.00004 2.04367 R2 2.04432 0.00007 0.00009 0.00009 0.00016 2.04449 R3 2.50863 -0.00026 -0.00016 -0.00013 -0.00041 2.50822 R4 6.39520 -0.00002 0.02924 0.00550 0.03477 6.42997 R5 5.15282 -0.00002 0.04286 0.01093 0.05390 5.20672 R6 2.04833 -0.00001 -0.00009 0.00003 -0.00016 2.04817 R7 2.04359 0.00001 -0.00011 0.00004 -0.00008 2.04351 R8 5.12036 0.00006 0.00924 0.00273 0.01187 5.13223 R9 5.38113 0.00001 0.03005 0.00272 0.03273 5.41386 R10 2.04383 -0.00005 0.00004 -0.00012 -0.00008 2.04376 R11 2.04108 0.00000 -0.00004 0.00000 -0.00005 2.04103 R12 2.51990 -0.00003 0.00003 -0.00009 -0.00002 2.51988 R13 2.06702 0.00002 -0.00013 0.00016 0.00002 2.06705 R14 2.77960 -0.00001 0.00006 -0.00009 0.00002 2.77962 R15 2.06711 -0.00003 0.00014 -0.00016 -0.00002 2.06708 R16 2.51894 0.00030 0.00023 0.00018 0.00050 2.51944 R17 2.04579 0.00001 -0.00013 0.00011 0.00003 2.04582 R18 2.04120 -0.00003 0.00008 -0.00014 -0.00006 2.04114 A1 1.97274 -0.00001 0.00064 -0.00014 0.00067 1.97341 A2 2.15562 0.00000 0.00043 0.00009 0.00069 2.15631 A3 2.15482 0.00001 -0.00107 0.00005 -0.00136 2.15346 A4 1.84592 0.00001 -0.01118 -0.00162 -0.01290 1.83302 A5 1.57411 0.00000 -0.01127 -0.00191 -0.01324 1.56088 A6 2.15582 -0.00003 -0.00156 -0.00005 -0.00203 2.15378 A7 2.15513 0.00002 0.00057 0.00016 0.00095 2.15608 A8 1.97224 0.00000 0.00099 -0.00011 0.00109 1.97332 A9 2.53624 0.00003 0.00298 0.00022 0.00319 2.53943 A10 2.14874 0.00005 0.00565 0.00052 0.00616 2.15490 A11 1.69822 -0.00006 0.00569 0.00098 0.00684 1.70505 A12 1.52767 0.00005 -0.01553 -0.00127 -0.01705 1.51062 A13 1.97717 0.00002 -0.00015 0.00008 -0.00006 1.97711 A14 2.15442 -0.00003 -0.00011 -0.00007 -0.00016 2.15427 A15 2.15153 0.00001 0.00026 0.00000 0.00022 2.15175 A16 2.12067 -0.00003 0.00009 -0.00022 -0.00011 2.12055 A17 2.16674 -0.00001 -0.00024 0.00017 -0.00010 2.16664 A18 1.99568 0.00003 0.00014 0.00005 0.00021 1.99589 A19 1.99503 0.00002 -0.00014 0.00005 -0.00009 1.99494 A20 2.16731 -0.00004 0.00027 -0.00009 0.00017 2.16747 A21 2.12078 0.00002 -0.00012 0.00003 -0.00008 2.12070 A22 2.05949 -0.00006 -0.00679 -0.00115 -0.00787 2.05163 A23 1.76009 0.00006 0.00139 -0.00194 -0.00066 1.75943 A24 2.15565 -0.00001 -0.00018 0.00022 0.00010 2.15575 A25 2.15163 -0.00002 -0.00042 -0.00010 -0.00055 2.15108 A26 1.97588 0.00003 0.00061 -0.00013 0.00045 1.97633 D1 -2.33523 0.00001 -0.00547 -0.00096 -0.00639 -2.34162 D2 -2.25152 0.00001 -0.00584 -0.00080 -0.00668 -2.25820 D3 0.80837 0.00003 -0.00523 -0.00096 -0.00618 0.80220 D4 0.89208 0.00003 -0.00560 -0.00079 -0.00647 0.88561 D5 -3.14106 0.00003 0.00029 -0.00014 0.00011 -3.14094 D6 0.00010 0.00001 0.00065 -0.00024 0.00044 0.00054 D7 -0.00169 0.00001 0.00003 -0.00015 -0.00012 -0.00180 D8 3.13947 -0.00001 0.00039 -0.00024 0.00021 3.13968 D9 -1.62786 -0.00004 -0.00891 -0.00166 -0.01044 -1.63829 D10 2.25940 -0.00002 -0.00384 0.00140 -0.00236 2.25705 D11 -1.98456 -0.00004 -0.03481 -0.00357 -0.03821 -2.02277 D12 -1.94240 -0.00001 -0.02347 -0.00209 -0.02554 -1.96794 D13 1.15742 -0.00002 -0.03515 -0.00348 -0.03850 1.11892 D14 1.19958 0.00001 -0.02381 -0.00200 -0.02583 1.17375 D15 -1.87881 0.00004 0.02387 0.00323 0.02715 -1.85166 D16 2.25348 0.00003 0.02564 0.00336 0.02887 2.28234 D17 1.69244 -0.00001 -0.00228 0.00105 -0.00114 1.69130 D18 -1.46485 0.00000 -0.00284 0.00108 -0.00165 -1.46650 D19 -3.13113 0.00001 0.00061 0.00035 0.00098 -3.13015 D20 -0.00524 0.00001 0.00005 0.00038 0.00048 -0.00476 D21 -0.00249 0.00003 0.00108 0.00070 0.00184 -0.00066 D22 3.12340 0.00003 0.00052 0.00073 0.00133 3.12474 D23 -2.36117 -0.00002 0.00904 -0.00327 0.00583 -2.35534 D24 0.79324 -0.00002 0.00863 -0.00262 0.00606 0.79930 D25 0.76573 -0.00002 0.00852 -0.00325 0.00536 0.77109 D26 -2.36304 -0.00001 0.00810 -0.00260 0.00559 -2.35745 D27 0.90969 -0.00001 0.00747 0.00390 0.01138 0.92107 D28 -0.00508 0.00001 0.00037 0.00050 0.00094 -0.00414 D29 3.12888 -0.00001 0.00092 -0.00087 0.00011 3.12898 D30 -2.21820 0.00000 0.00702 0.00459 0.01162 -2.20658 D31 -3.13297 0.00002 -0.00008 0.00119 0.00119 -3.13178 D32 0.00099 0.00000 0.00048 -0.00018 0.00035 0.00134 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.038257 0.001800 NO RMS Displacement 0.012585 0.001200 NO Predicted change in Energy=-8.334143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743314 -0.749505 -0.556722 2 1 0 -3.736906 -1.111910 -0.330880 3 1 0 -2.141074 -1.470250 -1.093687 4 6 0 -2.306690 0.456059 -0.213675 5 1 0 -1.310525 0.817101 -0.441753 6 1 0 -2.907062 1.178929 0.321487 7 6 0 1.063681 1.637533 0.590691 8 1 0 0.677370 1.336170 1.554852 9 1 0 0.948788 2.693666 0.395942 10 6 0 1.636931 0.793212 -0.267578 11 1 0 2.026629 1.134507 -1.230972 12 6 0 1.821391 -0.643759 -0.013278 13 1 0 2.813096 -1.023643 -0.275422 14 6 0 0.876151 -1.444809 0.479004 15 1 0 -0.118018 -1.105628 0.740934 16 1 0 1.024694 -2.501030 0.649320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.081895 1.804705 0.000000 4 C 1.327293 2.125507 2.124269 0.000000 5 H 2.126113 3.101725 2.519287 1.083843 0.000000 6 H 2.125305 2.522333 3.099613 1.081381 1.806207 7 C 4.637641 5.608419 4.771363 3.660913 2.715861 8 H 4.528781 5.388405 4.778533 3.578672 2.864889 9 H 5.137569 6.080000 5.394853 3.997080 3.054132 10 C 4.652969 5.701896 4.480964 3.958373 2.952694 11 H 5.172665 6.250990 4.916640 4.502536 3.443865 12 C 4.598156 5.587011 4.189451 4.276775 3.482326 13 H 5.570276 6.550831 5.041113 5.329685 4.518878 14 C 3.828408 4.695427 3.402595 3.771417 3.278046 15 H 2.950070 3.774278 2.755275 2.853144 2.552980 16 H 4.326691 5.056014 3.758014 4.537318 4.201628 6 7 8 9 10 6 H 0.000000 7 C 4.006193 0.000000 8 H 3.793951 1.081510 0.000000 9 H 4.143375 1.080066 1.805419 0.000000 10 C 4.598222 1.333462 2.129979 2.127328 0.000000 11 H 5.172369 2.121028 3.101932 2.497912 1.093835 12 C 5.078634 2.478547 2.772712 3.473802 1.470911 13 H 6.158558 3.300374 3.671505 4.212453 2.164345 14 C 4.606682 3.090061 2.988446 4.139946 2.478893 15 H 3.629587 2.990638 2.693971 3.961278 2.775344 16 H 5.395208 4.139162 3.957868 5.201425 3.473840 11 12 13 14 15 11 H 0.000000 12 C 2.164978 0.000000 13 H 2.487814 1.093852 0.000000 14 C 3.301588 1.333229 2.120918 0.000000 15 H 3.675068 2.131540 3.103407 1.082601 0.000000 16 H 4.213846 2.126786 2.497239 1.080127 1.805915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.847579 -0.420639 -0.232398 2 1 0 -3.846287 -0.646217 0.115832 3 1 0 -2.402441 -1.229574 -0.796289 4 6 0 -2.230783 0.730552 0.004308 5 1 0 -1.229957 0.954377 -0.346355 6 1 0 -2.674022 1.541296 0.566107 7 6 0 1.327868 1.500893 0.384915 8 1 0 1.018569 1.283460 1.398187 9 1 0 1.321991 2.555949 0.153901 10 6 0 1.693117 0.562373 -0.489094 11 1 0 2.010732 0.818987 -1.503857 12 6 0 1.727657 -0.877062 -0.188404 13 1 0 2.629514 -1.388324 -0.537367 14 6 0 0.752903 -1.534706 0.439975 15 1 0 -0.156392 -1.063488 0.790916 16 1 0 0.789200 -2.594938 0.643112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3707845 1.6103430 1.2634592 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6495919627 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000534 -0.000813 0.002439 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705873550297E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 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 -0.000050233 -0.000032084 0.000026836 2 1 0.000011935 -0.000004827 -0.000006743 3 1 0.000009960 -0.000058858 -0.000042554 4 6 -0.000031104 0.000040003 0.000013459 5 1 0.000033769 0.000062486 0.000023245 6 1 0.000010891 0.000002287 -0.000014741 7 6 0.000012594 -0.000002917 0.000022762 8 1 0.000018528 -0.000012239 -0.000036868 9 1 -0.000016693 0.000002745 -0.000007289 10 6 -0.000016399 -0.000010977 0.000057876 11 1 0.000010956 0.000008022 -0.000015867 12 6 0.000016899 -0.000041992 -0.000019050 13 1 -0.000032334 0.000005025 -0.000000338 14 6 -0.000002323 0.000026526 -0.000012871 15 1 0.000014340 -0.000003176 -0.000007534 16 1 0.000009213 0.000019976 0.000019676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062486 RMS 0.000025449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082947 RMS 0.000017098 Search for a local minimum. Step number 40 out of a maximum of 86 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 36 37 38 39 40 DE= -8.59D-07 DEPred=-8.33D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.12D-01 DXMaxT set to 6.97D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00051 0.00075 0.00135 0.00693 Eigenvalues --- 0.01112 0.01294 0.01578 0.01960 0.02163 Eigenvalues --- 0.02355 0.02468 0.02818 0.03149 0.03891 Eigenvalues --- 0.04234 0.06252 0.10186 0.10554 0.13165 Eigenvalues --- 0.14777 0.15319 0.15864 0.15903 0.16030 Eigenvalues --- 0.16159 0.16815 0.18227 0.27121 0.32171 Eigenvalues --- 0.34355 0.34593 0.35076 0.35279 0.35868 Eigenvalues --- 0.35940 0.36142 0.37136 0.39958 0.60083 Eigenvalues --- 0.66667 0.87187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-4.34668479D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85966 0.06860 -0.12431 0.16852 0.02753 Iteration 1 RMS(Cart)= 0.00693106 RMS(Int)= 0.00012677 Iteration 2 RMS(Cart)= 0.00003907 RMS(Int)= 0.00012130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 -0.00001 0.00003 -0.00004 -0.00001 2.04366 R2 2.04449 0.00006 -0.00001 0.00011 0.00010 2.04458 R3 2.50822 0.00008 0.00006 0.00002 -0.00006 2.50816 R4 6.42997 0.00001 -0.01959 0.00268 -0.01677 6.41320 R5 5.20672 0.00001 -0.02250 0.00012 -0.02237 5.18434 R6 2.04817 0.00004 -0.00003 0.00010 -0.00008 2.04808 R7 2.04351 -0.00001 0.00005 -0.00006 -0.00001 2.04351 R8 5.13223 0.00000 -0.00214 0.00466 0.00235 5.13458 R9 5.41386 -0.00001 -0.00560 -0.00094 -0.00652 5.40734 R10 2.04376 -0.00003 -0.00006 0.00000 -0.00008 2.04367 R11 2.04103 0.00001 0.00002 -0.00001 0.00001 2.04104 R12 2.51988 -0.00001 0.00002 0.00004 0.00008 2.51996 R13 2.06705 0.00002 0.00006 0.00001 0.00007 2.06712 R14 2.77962 0.00000 -0.00004 0.00003 0.00005 2.77967 R15 2.06708 -0.00003 -0.00003 -0.00007 -0.00010 2.06698 R16 2.51944 -0.00003 -0.00004 0.00004 0.00013 2.51957 R17 2.04582 -0.00001 -0.00004 -0.00008 -0.00011 2.04571 R18 2.04114 -0.00002 -0.00001 0.00000 -0.00001 2.04113 A1 1.97341 -0.00001 -0.00018 -0.00005 -0.00005 1.97336 A2 2.15631 0.00001 -0.00013 0.00002 0.00008 2.15639 A3 2.15346 0.00001 0.00031 0.00003 -0.00002 2.15344 A4 1.83302 -0.00001 0.00699 0.00066 0.00760 1.84061 A5 1.56088 -0.00001 0.00645 0.00091 0.00734 1.56822 A6 2.15378 -0.00001 0.00039 0.00001 -0.00010 2.15369 A7 2.15608 0.00002 -0.00014 0.00001 0.00012 2.15620 A8 1.97332 -0.00001 -0.00026 -0.00002 -0.00003 1.97330 A9 2.53943 0.00000 -0.00513 0.00088 -0.00413 2.53531 A10 2.15490 0.00001 -0.00567 0.00083 -0.00495 2.14994 A11 1.70505 -0.00001 -0.00545 0.00011 -0.00517 1.69988 A12 1.51062 0.00000 0.00658 0.00234 0.00861 1.51922 A13 1.97711 0.00001 0.00002 0.00008 0.00012 1.97723 A14 2.15427 -0.00002 -0.00007 -0.00005 -0.00018 2.15409 A15 2.15175 0.00001 0.00004 -0.00003 0.00006 2.15181 A16 2.12055 0.00000 -0.00006 -0.00003 -0.00003 2.12052 A17 2.16664 0.00000 0.00001 -0.00003 -0.00013 2.16651 A18 1.99589 0.00000 0.00005 0.00006 0.00017 1.99606 A19 1.99494 0.00001 0.00009 0.00012 0.00018 1.99512 A20 2.16747 0.00000 -0.00002 -0.00014 -0.00010 2.16737 A21 2.12070 0.00000 -0.00007 0.00002 -0.00007 2.12062 A22 2.05163 0.00002 0.00001 0.00191 0.00214 2.05377 A23 1.75943 0.00000 0.00176 -0.00074 0.00088 1.76031 A24 2.15575 0.00001 0.00008 -0.00017 -0.00006 2.15569 A25 2.15108 -0.00001 -0.00007 0.00005 -0.00005 2.15102 A26 1.97633 0.00000 0.00000 0.00013 0.00012 1.97645 D1 -2.34162 0.00000 0.00669 -0.00076 0.00593 -2.33569 D2 -2.25820 -0.00001 0.00739 -0.00136 0.00598 -2.25222 D3 0.80220 -0.00001 0.00666 -0.00062 0.00603 0.80823 D4 0.88561 -0.00001 0.00736 -0.00123 0.00608 0.89169 D5 -3.14094 -0.00001 -0.00018 0.00023 0.00000 -3.14094 D6 0.00054 0.00000 -0.00016 0.00002 -0.00013 0.00041 D7 -0.00180 -0.00001 -0.00015 0.00008 -0.00011 -0.00191 D8 3.13968 0.00000 -0.00013 -0.00012 -0.00025 3.13944 D9 -1.63829 -0.00001 0.00207 0.00030 0.00250 -1.63579 D10 2.25705 0.00000 0.00046 -0.00065 -0.00008 2.25697 D11 -2.02277 0.00002 0.02165 0.00135 0.02318 -1.99959 D12 -1.96794 0.00002 0.01514 0.00073 0.01581 -1.95213 D13 1.11892 0.00001 0.02164 0.00154 0.02331 1.14222 D14 1.17375 0.00001 0.01513 0.00092 0.01593 1.18968 D15 -1.85166 0.00000 -0.01457 -0.00120 -0.01579 -1.86745 D16 2.28234 -0.00001 -0.01518 -0.00145 -0.01680 2.26554 D17 1.69130 0.00000 -0.00242 0.00205 -0.00033 1.69097 D18 -1.46650 0.00000 -0.00231 0.00207 -0.00018 -1.46668 D19 -3.13015 0.00001 -0.00026 0.00035 0.00007 -3.13008 D20 -0.00476 0.00000 -0.00016 0.00037 0.00022 -0.00454 D21 -0.00066 0.00001 -0.00021 0.00038 0.00022 -0.00043 D22 3.12474 0.00001 -0.00011 0.00040 0.00037 3.12511 D23 -2.35534 0.00001 -0.00428 -0.00109 -0.00534 -2.36068 D24 0.79930 0.00000 -0.00438 -0.00126 -0.00564 0.79367 D25 0.77109 0.00001 -0.00419 -0.00107 -0.00520 0.76589 D26 -2.35745 0.00000 -0.00429 -0.00123 -0.00550 -2.36295 D27 0.92107 0.00002 -0.00241 -0.00066 -0.00297 0.91809 D28 -0.00414 0.00001 0.00012 0.00020 0.00035 -0.00379 D29 3.12898 0.00003 0.00043 0.00048 0.00100 3.12999 D30 -2.20658 0.00001 -0.00252 -0.00083 -0.00330 -2.20987 D31 -3.13178 0.00001 0.00001 0.00003 0.00003 -3.13175 D32 0.00134 0.00002 0.00032 0.00031 0.00068 0.00202 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020795 0.001800 NO RMS Displacement 0.006932 0.001200 NO Predicted change in Energy=-1.714808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741221 -0.748035 -0.551648 2 1 0 -3.732306 -1.115577 -0.323143 3 1 0 -2.134777 -1.467836 -1.085240 4 6 0 -2.312037 0.462098 -0.215495 5 1 0 -1.318364 0.828105 -0.446311 6 1 0 -2.916550 1.184173 0.316057 7 6 0 1.060743 1.634040 0.589532 8 1 0 0.668641 1.330291 1.550553 9 1 0 0.945912 2.690420 0.396059 10 6 0 1.640311 0.791885 -0.266689 11 1 0 2.035886 1.135452 -1.226916 12 6 0 1.824228 -0.645448 -0.013886 13 1 0 2.816128 -1.025319 -0.275090 14 6 0 0.878178 -1.446830 0.476489 15 1 0 -0.116200 -1.107675 0.737417 16 1 0 1.026571 -2.503102 0.646573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 H 1.081947 1.804710 0.000000 4 C 1.327261 2.125514 2.124270 0.000000 5 H 2.125991 3.101642 2.519147 1.083800 0.000000 6 H 2.125342 2.522476 3.099670 1.081377 1.806153 7 C 4.629417 5.600597 4.757923 3.660213 2.717103 8 H 4.512854 5.372276 4.757738 3.571712 2.861441 9 H 5.129920 6.073598 5.382935 3.994202 3.050369 10 C 4.652997 5.701457 4.475227 3.966413 2.964344 11 H 5.179215 6.257474 4.918497 4.514511 3.457572 12 C 4.598156 5.584956 4.183042 4.286722 3.497747 13 H 5.571131 6.549232 5.036231 5.339853 4.534150 14 C 3.826935 4.691024 3.393720 3.781576 3.294189 15 H 2.946484 3.768431 2.743437 2.862504 2.567811 16 H 4.325766 5.050989 3.750343 4.547733 4.217826 6 7 8 9 10 6 H 0.000000 7 C 4.011985 0.000000 8 H 3.794592 1.081466 0.000000 9 H 4.146540 1.080073 1.805460 0.000000 10 C 4.610691 1.333506 2.129881 2.127407 0.000000 11 H 5.187462 2.121079 3.101879 2.498003 1.093871 12 C 5.092283 2.478525 2.772435 3.473832 1.470939 13 H 6.172107 3.301687 3.673359 4.213652 2.164450 14 C 4.620376 3.088343 2.984949 4.138586 2.478912 15 H 3.643085 2.987318 2.687164 3.958553 2.775228 16 H 5.408645 4.137676 3.954769 5.200186 3.473854 11 12 13 14 15 11 H 0.000000 12 C 2.165144 0.000000 13 H 2.486701 1.093798 0.000000 14 C 3.303038 1.333301 2.120894 0.000000 15 H 3.677187 2.131519 3.103305 1.082542 0.000000 16 H 4.215182 2.126815 2.497162 1.080121 1.805933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.843367 -0.428191 -0.230766 2 1 0 -3.839540 -0.662499 0.118934 3 1 0 -2.390407 -1.234845 -0.791787 4 6 0 -2.238095 0.730075 0.000937 5 1 0 -1.239810 0.962464 -0.351261 6 1 0 -2.689106 1.538677 0.559622 7 6 0 1.318972 1.501955 0.386459 8 1 0 1.002993 1.281212 1.396904 9 1 0 1.310159 2.557395 0.157271 10 6 0 1.694863 0.566538 -0.486431 11 1 0 2.019108 0.826369 -1.498314 12 6 0 1.732995 -0.873286 -0.187910 13 1 0 2.637153 -1.381422 -0.535317 14 6 0 0.758675 -1.534711 0.437316 15 1 0 -0.152816 -1.066659 0.786613 16 1 0 0.798007 -2.594974 0.639694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3697197 1.6096269 1.2623010 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6339839978 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000353 0.000374 -0.001415 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705871353109E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0034 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 -0.000057157 -0.000085167 0.000003592 2 1 0.000007965 -0.000002658 -0.000004015 3 1 0.000000274 -0.000048365 -0.000031027 4 6 -0.000007874 0.000076058 0.000015543 5 1 0.000054285 0.000060407 0.000029281 6 1 0.000006169 -0.000004730 -0.000007460 7 6 0.000026349 -0.000013960 -0.000026338 8 1 0.000006477 -0.000002553 -0.000008147 9 1 -0.000006045 -0.000005877 -0.000003383 10 6 -0.000025451 -0.000026479 0.000044144 11 1 -0.000001213 -0.000002112 0.000010246 12 6 -0.000039235 -0.000024616 0.000008316 13 1 -0.000017324 0.000001655 -0.000004775 14 6 0.000071062 0.000057855 -0.000008826 15 1 -0.000016351 0.000006660 -0.000012037 16 1 -0.000001929 0.000013885 -0.000005114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085167 RMS 0.000030435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123897 RMS 0.000021635 Search for a local minimum. Step number 41 out of a maximum of 86 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 36 37 38 39 40 41 DE= -2.20D-07 DEPred=-1.71D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.91D-02 DXMaxT set to 6.97D-01 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00015 0.00054 0.00073 0.00120 0.00701 Eigenvalues --- 0.01169 0.01258 0.01571 0.01960 0.02193 Eigenvalues --- 0.02346 0.02487 0.02793 0.03136 0.03527 Eigenvalues --- 0.04429 0.06215 0.10125 0.10469 0.13194 Eigenvalues --- 0.14736 0.15232 0.15675 0.15875 0.16030 Eigenvalues --- 0.16131 0.16813 0.18200 0.27109 0.31952 Eigenvalues --- 0.34354 0.34588 0.34655 0.35182 0.35865 Eigenvalues --- 0.35925 0.36064 0.36660 0.39914 0.59559 Eigenvalues --- 0.66674 0.91463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-5.08116865D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05565 -0.11760 0.16702 -0.05962 -0.04544 Iteration 1 RMS(Cart)= 0.00212990 RMS(Int)= 0.00004941 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00004920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 -0.00001 0.00000 0.00000 0.00000 2.04366 R2 2.04458 0.00003 -0.00001 0.00010 0.00009 2.04467 R3 2.50816 0.00012 0.00010 0.00002 0.00017 2.50833 R4 6.41320 0.00001 0.00660 -0.00122 0.00533 6.41853 R5 5.18434 0.00000 0.00559 0.00147 0.00705 5.19139 R6 2.04808 0.00005 0.00011 0.00011 0.00027 2.04836 R7 2.04351 -0.00001 -0.00001 0.00000 0.00000 2.04350 R8 5.13458 -0.00002 -0.00086 -0.00097 -0.00176 5.13282 R9 5.40734 0.00000 -0.00300 0.00032 -0.00269 5.40465 R10 2.04367 -0.00001 0.00004 -0.00007 -0.00002 2.04365 R11 2.04104 0.00000 0.00000 -0.00001 0.00000 2.04104 R12 2.51996 -0.00004 0.00000 -0.00008 -0.00009 2.51987 R13 2.06712 -0.00001 -0.00002 0.00001 -0.00001 2.06711 R14 2.77967 -0.00004 -0.00002 -0.00008 -0.00013 2.77955 R15 2.06698 -0.00002 0.00001 -0.00007 -0.00007 2.06691 R16 2.51957 -0.00008 -0.00012 0.00006 -0.00012 2.51946 R17 2.04571 0.00001 0.00000 0.00007 0.00007 2.04577 R18 2.04113 -0.00001 0.00001 -0.00006 -0.00005 2.04109 A1 1.97336 0.00000 -0.00011 -0.00010 -0.00029 1.97307 A2 2.15639 0.00001 -0.00012 0.00001 -0.00019 2.15620 A3 2.15344 -0.00001 0.00024 0.00009 0.00048 2.15392 A4 1.84061 -0.00001 -0.00224 -0.00032 -0.00253 1.83808 A5 1.56822 -0.00002 -0.00186 -0.00064 -0.00249 1.56573 A6 2.15369 0.00000 0.00035 0.00010 0.00065 2.15434 A7 2.15620 0.00000 -0.00018 0.00000 -0.00028 2.15592 A8 1.97330 0.00000 -0.00017 -0.00011 -0.00037 1.97292 A9 2.53531 0.00001 0.00283 -0.00029 0.00248 2.53779 A10 2.14994 0.00001 0.00265 -0.00027 0.00243 2.15237 A11 1.69988 0.00000 0.00244 -0.00026 0.00211 1.70199 A12 1.51922 -0.00001 -0.00105 -0.00058 -0.00150 1.51772 A13 1.97723 0.00000 0.00001 0.00002 0.00002 1.97725 A14 2.15409 -0.00001 0.00008 -0.00011 -0.00001 2.15408 A15 2.15181 0.00001 -0.00009 0.00010 0.00000 2.15181 A16 2.12052 -0.00001 0.00000 -0.00010 -0.00012 2.12040 A17 2.16651 0.00001 0.00006 0.00006 0.00016 2.16667 A18 1.99606 -0.00001 -0.00006 0.00004 -0.00004 1.99601 A19 1.99512 0.00000 0.00000 0.00007 0.00009 1.99520 A20 2.16737 0.00001 -0.00005 -0.00012 -0.00019 2.16718 A21 2.12062 -0.00001 0.00005 0.00004 0.00010 2.12073 A22 2.05377 0.00002 0.00143 -0.00092 0.00043 2.05420 A23 1.76031 -0.00002 -0.00117 -0.00047 -0.00158 1.75873 A24 2.15569 0.00001 -0.00005 0.00002 -0.00005 2.15564 A25 2.15102 -0.00001 0.00010 -0.00001 0.00010 2.15112 A26 1.97645 0.00000 -0.00004 -0.00001 -0.00005 1.97640 D1 -2.33569 -0.00001 -0.00350 0.00029 -0.00322 -2.33891 D2 -2.25222 -0.00001 -0.00382 0.00045 -0.00335 -2.25558 D3 0.80823 -0.00001 -0.00349 0.00032 -0.00316 0.80506 D4 0.89169 -0.00002 -0.00380 0.00049 -0.00329 0.88840 D5 -3.14094 -0.00002 0.00007 -0.00011 -0.00002 -3.14096 D6 0.00041 0.00000 0.00002 0.00002 0.00003 0.00044 D7 -0.00191 -0.00001 0.00005 -0.00015 -0.00008 -0.00199 D8 3.13944 0.00000 0.00000 -0.00003 -0.00003 3.13940 D9 -1.63579 -0.00001 0.00073 -0.00086 -0.00018 -1.63597 D10 2.25697 0.00001 0.00053 0.00038 0.00086 2.25784 D11 -1.99959 0.00002 -0.00714 0.00048 -0.00672 -2.00632 D12 -1.95213 0.00001 -0.00500 0.00051 -0.00447 -1.95660 D13 1.14222 0.00000 -0.00709 0.00037 -0.00677 1.13545 D14 1.18968 0.00000 -0.00495 0.00040 -0.00451 1.18517 D15 -1.86745 -0.00001 0.00489 -0.00001 0.00488 -1.86257 D16 2.26554 -0.00002 0.00499 -0.00004 0.00502 2.27057 D17 1.69097 0.00000 0.00209 -0.00027 0.00180 1.69277 D18 -1.46668 0.00000 0.00208 -0.00029 0.00177 -1.46490 D19 -3.13008 0.00001 0.00000 0.00012 0.00013 -3.12994 D20 -0.00454 0.00000 0.00000 0.00011 0.00011 -0.00443 D21 -0.00043 0.00001 -0.00014 0.00042 0.00026 -0.00017 D22 3.12511 0.00000 -0.00014 0.00041 0.00024 3.12535 D23 -2.36068 0.00001 0.00109 -0.00119 -0.00011 -2.36079 D24 0.79367 0.00001 0.00108 -0.00108 0.00000 0.79367 D25 0.76589 0.00001 0.00109 -0.00121 -0.00014 0.76575 D26 -2.36295 0.00001 0.00108 -0.00109 -0.00002 -2.36297 D27 0.91809 0.00002 0.00001 0.00181 0.00179 0.91989 D28 -0.00379 0.00001 -0.00011 0.00041 0.00029 -0.00350 D29 3.12999 0.00001 -0.00008 -0.00008 -0.00020 3.12979 D30 -2.20987 0.00002 0.00000 0.00194 0.00192 -2.20795 D31 -3.13175 0.00001 -0.00012 0.00054 0.00042 -3.13133 D32 0.00202 0.00001 -0.00009 0.00004 -0.00007 0.00195 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006941 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-8.932552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742296 -0.748955 -0.552854 2 1 0 -3.734471 -1.114302 -0.325572 3 1 0 -2.137493 -1.469790 -1.087011 4 6 0 -2.310514 0.459785 -0.214658 5 1 0 -1.315810 0.824432 -0.443861 6 1 0 -2.913982 1.182336 0.317431 7 6 0 1.061660 1.635065 0.589632 8 1 0 0.669948 1.331693 1.550919 9 1 0 0.947098 2.691432 0.395941 10 6 0 1.640370 0.792497 -0.266686 11 1 0 2.035652 1.135824 -1.227115 12 6 0 1.823761 -0.644847 -0.013953 13 1 0 2.815266 -1.025265 -0.275714 14 6 0 0.877482 -1.445564 0.476898 15 1 0 -0.116668 -1.105765 0.738003 16 1 0 1.025140 -2.501933 0.646864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 H 1.081995 1.804578 0.000000 4 C 1.327353 2.125490 2.124664 0.000000 5 H 2.126567 3.102032 2.520369 1.083945 0.000000 6 H 2.125266 2.522142 3.099865 1.081375 1.806049 7 C 4.632376 5.603525 4.762965 3.660563 2.716173 8 H 4.516455 5.376153 4.763266 3.572204 2.860016 9 H 5.133040 6.076288 5.387914 3.995637 3.051509 10 C 4.654646 5.703356 4.479188 3.965210 2.961657 11 H 5.180328 6.258607 4.921787 4.513453 3.455828 12 C 4.598927 5.586720 4.186110 4.284009 3.492923 13 H 5.571324 6.550532 5.038415 5.336921 4.529397 14 C 3.827328 4.692953 3.396538 3.777820 3.288040 15 H 2.947464 3.770910 2.747166 2.858579 2.561328 16 H 4.325023 5.052232 3.751518 4.543191 4.211227 6 7 8 9 10 6 H 0.000000 7 C 4.010584 0.000000 8 H 3.793198 1.081455 0.000000 9 H 4.146260 1.080071 1.805457 0.000000 10 C 4.608176 1.333456 2.129821 2.127358 0.000000 11 H 5.185235 2.120960 3.101771 2.497834 1.093867 12 C 5.088676 2.478530 2.772511 3.473803 1.470872 13 H 6.168436 3.301713 3.673448 4.213669 2.164421 14 C 4.615895 3.088188 2.984919 4.138373 2.478675 15 H 3.638303 2.987075 2.687154 3.958195 2.774883 16 H 5.403614 4.137555 3.954764 5.200009 3.473666 11 12 13 14 15 11 H 0.000000 12 C 2.165052 0.000000 13 H 2.486617 1.093763 0.000000 14 C 3.302814 1.333239 2.120869 0.000000 15 H 3.676804 2.131466 3.103279 1.082577 0.000000 16 H 4.214998 2.126792 2.497249 1.080096 1.805912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.845253 -0.425647 -0.231313 2 1 0 -3.842615 -0.656354 0.117387 3 1 0 -2.395153 -1.233878 -0.792461 4 6 0 -2.235920 0.730320 0.001748 5 1 0 -1.236363 0.959952 -0.349096 6 1 0 -2.684727 1.540016 0.560619 7 6 0 1.321857 1.501355 0.385746 8 1 0 1.006194 1.281665 1.396507 9 1 0 1.314539 2.556674 0.155963 10 6 0 1.695591 0.564885 -0.486866 11 1 0 2.019685 0.823777 -1.499033 12 6 0 1.731479 -0.874833 -0.187885 13 1 0 2.634455 -1.384696 -0.535722 14 6 0 0.756339 -1.534159 0.438148 15 1 0 -0.154215 -1.064264 0.787524 16 1 0 0.793654 -2.594410 0.640840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718511 1.6093408 1.2623938 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6381699309 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000051 0.000524 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705870211565E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.0034 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 0.000011085 0.000020248 0.000013828 2 1 0.000001506 -0.000000285 0.000000450 3 1 0.000009688 0.000007160 -0.000008022 4 6 -0.000004571 -0.000013369 -0.000018129 5 1 -0.000021139 -0.000014427 0.000017329 6 1 -0.000000277 0.000001869 -0.000003432 7 6 -0.000011037 0.000018345 0.000017759 8 1 0.000002977 -0.000000961 0.000001027 9 1 -0.000001533 -0.000000373 0.000000940 10 6 0.000019260 -0.000004403 -0.000019094 11 1 0.000001679 -0.000000637 -0.000005919 12 6 -0.000001737 -0.000009957 -0.000001150 13 1 0.000001009 -0.000003743 -0.000001255 14 6 -0.000009479 0.000000265 -0.000003416 15 1 -0.000002453 -0.000002088 0.000003761 16 1 0.000005022 0.000002355 0.000005323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021139 RMS 0.000009488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030869 RMS 0.000006807 Search for a local minimum. Step number 42 out of a maximum of 86 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 36 37 38 39 40 41 42 DE= -1.14D-07 DEPred=-8.93D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.90D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00015 0.00057 0.00070 0.00125 0.00740 Eigenvalues --- 0.01144 0.01248 0.01529 0.01914 0.02214 Eigenvalues --- 0.02338 0.02527 0.02588 0.03095 0.03329 Eigenvalues --- 0.04229 0.06233 0.09826 0.10494 0.13195 Eigenvalues --- 0.14706 0.15214 0.15654 0.15947 0.16028 Eigenvalues --- 0.16129 0.17050 0.18199 0.26956 0.32268 Eigenvalues --- 0.34371 0.34566 0.34690 0.35258 0.35866 Eigenvalues --- 0.35914 0.36074 0.36667 0.39990 0.60331 Eigenvalues --- 0.67234 0.88997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-6.52073132D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96134 0.21423 -0.12038 -0.04213 -0.01306 Iteration 1 RMS(Cart)= 0.00059261 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 0.00000 0.00000 -0.00002 -0.00002 2.04363 R2 2.04467 0.00000 0.00002 0.00003 0.00005 2.04472 R3 2.50833 -0.00003 -0.00003 0.00000 -0.00003 2.50830 R4 6.41853 -0.00001 -0.00044 -0.00109 -0.00153 6.41699 R5 5.19139 0.00000 -0.00035 0.00032 -0.00002 5.19137 R6 2.04836 -0.00002 -0.00003 0.00001 -0.00001 2.04835 R7 2.04350 0.00000 -0.00001 -0.00002 -0.00002 2.04348 R8 5.13282 0.00001 0.00114 -0.00046 0.00069 5.13351 R9 5.40465 0.00000 0.00079 0.00023 0.00102 5.40567 R10 2.04365 0.00000 -0.00002 0.00001 -0.00001 2.04365 R11 2.04104 0.00000 0.00000 0.00000 0.00000 2.04103 R12 2.51987 0.00003 0.00002 0.00003 0.00004 2.51991 R13 2.06711 0.00001 0.00001 0.00000 0.00001 2.06712 R14 2.77955 0.00001 0.00001 0.00001 0.00002 2.77956 R15 2.06691 0.00000 -0.00002 -0.00001 -0.00003 2.06689 R16 2.51946 0.00000 0.00005 -0.00003 0.00001 2.51947 R17 2.04577 0.00000 -0.00002 0.00002 0.00000 2.04577 R18 2.04109 0.00000 0.00000 -0.00001 -0.00001 2.04107 A1 1.97307 0.00000 0.00003 0.00001 0.00004 1.97311 A2 2.15620 0.00000 0.00005 0.00003 0.00007 2.15627 A3 2.15392 0.00001 -0.00008 -0.00003 -0.00011 2.15380 A4 1.83808 0.00000 0.00043 -0.00010 0.00034 1.83842 A5 1.56573 0.00000 0.00040 -0.00030 0.00009 1.56583 A6 2.15434 -0.00001 -0.00014 -0.00004 -0.00017 2.15417 A7 2.15592 0.00000 0.00007 0.00003 0.00010 2.15602 A8 1.97292 0.00000 0.00006 0.00002 0.00007 1.97300 A9 2.53779 0.00001 -0.00040 -0.00007 -0.00048 2.53731 A10 2.15237 0.00001 -0.00037 -0.00007 -0.00044 2.15193 A11 1.70199 0.00000 -0.00036 0.00000 -0.00037 1.70163 A12 1.51772 0.00000 0.00040 -0.00031 0.00009 1.51781 A13 1.97725 0.00000 0.00002 0.00001 0.00003 1.97727 A14 2.15408 0.00000 -0.00003 -0.00002 -0.00005 2.15402 A15 2.15181 0.00000 0.00002 0.00001 0.00003 2.15183 A16 2.12040 0.00001 -0.00001 0.00003 0.00002 2.12042 A17 2.16667 -0.00001 -0.00003 -0.00002 -0.00005 2.16662 A18 1.99601 0.00000 0.00004 -0.00001 0.00003 1.99604 A19 1.99520 0.00000 0.00002 0.00003 0.00005 1.99525 A20 2.16718 0.00000 0.00000 -0.00003 -0.00004 2.16714 A21 2.12073 0.00000 -0.00002 0.00001 -0.00001 2.12072 A22 2.05420 -0.00001 -0.00004 -0.00052 -0.00056 2.05363 A23 1.75873 0.00001 0.00009 -0.00003 0.00007 1.75880 A24 2.15564 0.00000 -0.00001 -0.00001 -0.00001 2.15563 A25 2.15112 0.00000 -0.00004 0.00003 -0.00001 2.15110 A26 1.97640 0.00000 0.00005 -0.00002 0.00003 1.97643 D1 -2.33891 0.00000 0.00049 0.00030 0.00078 -2.33813 D2 -2.25558 0.00000 0.00046 0.00032 0.00078 -2.25480 D3 0.80506 0.00000 0.00052 0.00033 0.00085 0.80591 D4 0.88840 0.00000 0.00049 0.00035 0.00084 0.88924 D5 -3.14096 0.00000 0.00001 -0.00002 -0.00001 -3.14096 D6 0.00044 0.00000 0.00000 -0.00003 -0.00003 0.00041 D7 -0.00199 0.00000 -0.00002 -0.00005 -0.00008 -0.00207 D8 3.13940 0.00000 -0.00003 -0.00007 -0.00010 3.13931 D9 -1.63597 -0.00001 -0.00015 -0.00072 -0.00088 -1.63685 D10 2.25784 -0.00001 -0.00015 -0.00030 -0.00045 2.25739 D11 -2.00632 0.00000 0.00134 0.00026 0.00160 -2.00472 D12 -1.95660 0.00000 0.00093 0.00016 0.00110 -1.95550 D13 1.13545 0.00000 0.00134 0.00028 0.00162 1.13707 D14 1.18517 0.00000 0.00094 0.00018 0.00112 1.18629 D15 -1.86257 0.00000 -0.00084 -0.00027 -0.00112 -1.86369 D16 2.27057 0.00000 -0.00091 -0.00024 -0.00114 2.26942 D17 1.69277 0.00000 -0.00004 -0.00023 -0.00028 1.69249 D18 -1.46490 0.00000 -0.00005 -0.00021 -0.00026 -1.46516 D19 -3.12994 0.00000 0.00007 -0.00004 0.00003 -3.12991 D20 -0.00443 0.00000 0.00006 -0.00001 0.00005 -0.00438 D21 -0.00017 0.00000 0.00013 -0.00003 0.00010 -0.00007 D22 3.12535 0.00000 0.00012 0.00000 0.00012 3.12546 D23 -2.36079 0.00000 -0.00047 -0.00024 -0.00071 -2.36150 D24 0.79367 0.00000 -0.00051 -0.00026 -0.00077 0.79290 D25 0.76575 0.00000 -0.00047 -0.00021 -0.00069 0.76507 D26 -2.36297 0.00000 -0.00052 -0.00024 -0.00076 -2.36373 D27 0.91989 0.00000 0.00013 0.00074 0.00087 0.92075 D28 -0.00350 0.00000 0.00010 0.00004 0.00014 -0.00336 D29 3.12979 0.00000 0.00019 0.00010 0.00028 3.13007 D30 -2.20795 0.00000 0.00008 0.00071 0.00079 -2.20716 D31 -3.13133 0.00000 0.00005 0.00001 0.00007 -3.13127 D32 0.00195 0.00000 0.00014 0.00007 0.00021 0.00216 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001924 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.893698D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741825 -0.748929 -0.552794 2 1 0 -3.733720 -1.114912 -0.325370 3 1 0 -2.136539 -1.469418 -1.086925 4 6 0 -2.310772 0.460140 -0.214911 5 1 0 -1.316284 0.825198 -0.444369 6 1 0 -2.914562 1.182498 0.317050 7 6 0 1.061655 1.634838 0.589778 8 1 0 0.669973 1.331231 1.550999 9 1 0 0.947074 2.691242 0.396310 10 6 0 1.640308 0.792407 -0.266747 11 1 0 2.035613 1.135901 -1.227113 12 6 0 1.823548 -0.645013 -0.014281 13 1 0 2.814761 -1.025672 -0.276732 14 6 0 0.877408 -1.445513 0.477206 15 1 0 -0.116493 -1.105476 0.738950 16 1 0 1.024997 -2.501880 0.647211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.082021 1.804613 0.000000 4 C 1.327336 2.125506 2.124609 0.000000 5 H 2.126452 3.101966 2.520112 1.083940 0.000000 6 H 2.125295 2.522264 3.099859 1.081363 1.806077 7 C 4.631876 5.603057 4.761952 3.660697 2.716536 8 H 4.515902 5.375583 4.762225 3.572405 2.860555 9 H 5.132597 6.075975 5.386998 3.995618 3.051499 10 C 4.654098 5.702761 4.478071 3.965365 2.962104 11 H 5.179884 6.258155 4.920793 4.513565 3.456072 12 C 4.598198 5.585769 4.184794 4.284183 3.493571 13 H 5.570318 6.549270 5.036735 5.336905 4.529830 14 C 3.826875 4.692113 3.395726 3.778231 3.289029 15 H 2.947558 3.770571 2.747155 2.859347 2.562664 16 H 4.324557 5.051236 3.750802 4.543586 4.212195 6 7 8 9 10 6 H 0.000000 7 C 4.011146 0.000000 8 H 3.793895 1.081452 0.000000 9 H 4.146664 1.080069 1.805470 0.000000 10 C 4.608669 1.333479 2.129809 2.127391 0.000000 11 H 5.185638 2.120996 3.101779 2.497900 1.093872 12 C 5.089132 2.478526 2.772432 3.473815 1.470882 13 H 6.168771 3.301899 3.673651 4.213869 2.164452 14 C 4.616398 3.087909 2.984354 4.138133 2.478663 15 H 3.638958 2.986571 2.686167 3.957732 2.774840 16 H 5.404051 4.137279 3.954189 5.199763 3.473651 11 12 13 14 15 11 H 0.000000 12 C 2.165084 0.000000 13 H 2.486503 1.093748 0.000000 14 C 3.303005 1.333245 2.120856 0.000000 15 H 3.677055 2.131465 3.103261 1.082577 0.000000 16 H 4.215197 2.126784 2.497222 1.080090 1.805923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.844714 -0.425992 -0.231297 2 1 0 -3.841832 -0.657491 0.117539 3 1 0 -2.394003 -1.233863 -0.792524 4 6 0 -2.236227 0.730442 0.001564 5 1 0 -1.236890 0.960631 -0.349525 6 1 0 -2.685479 1.539906 0.560389 7 6 0 1.321687 1.501275 0.385974 8 1 0 1.006049 1.281265 1.396670 9 1 0 1.314257 2.556650 0.156459 10 6 0 1.695461 0.565022 -0.486888 11 1 0 2.019571 0.824162 -1.498993 12 6 0 1.731329 -0.874770 -0.188215 13 1 0 2.633969 -1.384740 -0.536723 14 6 0 0.756502 -1.534018 0.438400 15 1 0 -0.153758 -1.064017 0.788398 16 1 0 0.793878 -2.594260 0.641090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715222 1.6095176 1.2625374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6390884892 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000003 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705869944081E-01 A.U. after 8 cycles NFock= 7 Conv=0.98D-08 -V/T= 1.0034 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 0.000008552 -0.000005413 -0.000001603 2 1 -0.000001066 -0.000000843 0.000002039 3 1 0.000000552 0.000006753 -0.000000639 4 6 0.000008335 0.000000398 -0.000018112 5 1 -0.000015991 -0.000001921 0.000021904 6 1 -0.000002083 0.000001363 -0.000000339 7 6 -0.000002606 0.000001207 -0.000003115 8 1 0.000001521 0.000002121 0.000003460 9 1 0.000002449 -0.000001686 0.000001538 10 6 0.000010949 0.000002607 -0.000010147 11 1 -0.000001724 -0.000001143 -0.000000220 12 6 -0.000008691 0.000001607 0.000002206 13 1 0.000006356 -0.000003338 -0.000002093 14 6 -0.000004639 0.000004154 0.000003462 15 1 -0.000003154 -0.000003478 0.000002718 16 1 0.000001241 -0.000002390 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021904 RMS 0.000006141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015276 RMS 0.000004029 Search for a local minimum. Step number 43 out of a maximum of 86 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 36 37 38 39 40 41 42 43 DE= -2.67D-08 DEPred=-1.89D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.75D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00049 0.00067 0.00124 0.00535 Eigenvalues --- 0.01112 0.01293 0.01536 0.01811 0.02211 Eigenvalues --- 0.02309 0.02451 0.02561 0.03119 0.03338 Eigenvalues --- 0.04587 0.06428 0.09445 0.10327 0.13199 Eigenvalues --- 0.14676 0.15094 0.15504 0.15897 0.16028 Eigenvalues --- 0.16054 0.16766 0.18262 0.26808 0.32829 Eigenvalues --- 0.34312 0.34620 0.35100 0.35244 0.35864 Eigenvalues --- 0.35912 0.36136 0.37041 0.40024 0.61509 Eigenvalues --- 0.67731 0.89071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.51716764D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.72917 -0.63537 -0.05476 -0.01998 -0.01907 Iteration 1 RMS(Cart)= 0.00076601 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00000 -0.00002 0.00000 -0.00002 2.04361 R2 2.04472 -0.00001 0.00005 0.00001 0.00006 2.04479 R3 2.50830 0.00000 -0.00002 0.00001 0.00000 2.50830 R4 6.41699 0.00000 -0.00061 -0.00077 -0.00138 6.41561 R5 5.19137 0.00000 0.00080 0.00016 0.00096 5.19233 R6 2.04835 -0.00001 0.00001 0.00001 0.00002 2.04837 R7 2.04348 0.00000 -0.00002 0.00000 -0.00002 2.04346 R8 5.13351 0.00000 0.00065 0.00031 0.00096 5.13447 R9 5.40567 0.00000 0.00086 0.00081 0.00167 5.40733 R10 2.04365 0.00000 -0.00001 0.00000 -0.00001 2.04364 R11 2.04103 0.00000 0.00000 -0.00001 -0.00001 2.04102 R12 2.51991 0.00001 0.00002 -0.00001 0.00001 2.51992 R13 2.06712 0.00000 0.00001 -0.00001 0.00000 2.06712 R14 2.77956 0.00000 0.00000 0.00001 0.00001 2.77957 R15 2.06689 0.00001 -0.00003 0.00000 -0.00003 2.06686 R16 2.51947 0.00000 0.00001 0.00001 0.00002 2.51949 R17 2.04577 0.00000 0.00000 0.00001 0.00001 2.04578 R18 2.04107 0.00000 -0.00001 -0.00001 -0.00002 2.04105 A1 1.97311 0.00000 0.00001 0.00000 0.00001 1.97312 A2 2.15627 0.00000 0.00005 0.00001 0.00007 2.15634 A3 2.15380 0.00000 -0.00006 -0.00001 -0.00007 2.15373 A4 1.83842 0.00000 0.00006 -0.00007 -0.00001 1.83841 A5 1.56583 0.00000 -0.00013 -0.00023 -0.00036 1.56547 A6 2.15417 0.00000 -0.00010 -0.00001 -0.00011 2.15406 A7 2.15602 0.00000 0.00007 0.00001 0.00007 2.15609 A8 1.97300 0.00000 0.00004 0.00000 0.00004 1.97303 A9 2.53731 0.00002 -0.00022 0.00009 -0.00013 2.53718 A10 2.15193 0.00001 -0.00017 0.00011 -0.00005 2.15188 A11 1.70163 0.00000 -0.00014 -0.00013 -0.00027 1.70136 A12 1.51781 0.00000 -0.00006 -0.00012 -0.00018 1.51764 A13 1.97727 0.00000 0.00003 0.00001 0.00003 1.97731 A14 2.15402 0.00000 -0.00005 -0.00001 -0.00006 2.15396 A15 2.15183 0.00000 0.00002 0.00001 0.00003 2.15187 A16 2.12042 0.00000 0.00000 0.00002 0.00002 2.12043 A17 2.16662 -0.00001 -0.00003 -0.00001 -0.00004 2.16658 A18 1.99604 0.00000 0.00003 0.00000 0.00003 1.99607 A19 1.99525 0.00000 0.00005 -0.00001 0.00004 1.99530 A20 2.16714 0.00000 -0.00005 -0.00001 -0.00005 2.16709 A21 2.12072 0.00000 0.00000 0.00001 0.00001 2.12073 A22 2.05363 -0.00001 -0.00044 -0.00043 -0.00086 2.05277 A23 1.75880 0.00001 -0.00008 -0.00003 -0.00011 1.75869 A24 2.15563 0.00001 -0.00001 0.00000 -0.00001 2.15562 A25 2.15110 0.00000 -0.00001 0.00006 0.00004 2.15115 A26 1.97643 0.00000 0.00003 -0.00006 -0.00003 1.97639 D1 -2.33813 0.00000 0.00038 0.00048 0.00086 -2.33727 D2 -2.25480 0.00000 0.00036 0.00041 0.00077 -2.25403 D3 0.80591 0.00000 0.00044 0.00048 0.00092 0.80683 D4 0.88924 0.00000 0.00042 0.00041 0.00083 0.89007 D5 -3.14096 0.00000 0.00000 -0.00002 -0.00003 -3.14099 D6 0.00041 0.00000 -0.00001 -0.00003 -0.00004 0.00037 D7 -0.00207 0.00000 -0.00007 -0.00003 -0.00010 -0.00217 D8 3.13931 0.00000 -0.00008 -0.00003 -0.00011 3.13919 D9 -1.63685 -0.00001 -0.00076 -0.00086 -0.00162 -1.63847 D10 2.25739 0.00000 -0.00029 -0.00056 -0.00085 2.25654 D11 -2.00472 0.00000 0.00071 0.00072 0.00143 -2.00328 D12 -1.95550 0.00000 0.00051 0.00029 0.00080 -1.95470 D13 1.13707 0.00000 0.00072 0.00073 0.00145 1.13852 D14 1.18629 0.00000 0.00052 0.00029 0.00081 1.18710 D15 -1.86369 0.00000 -0.00045 -0.00101 -0.00146 -1.86515 D16 2.26942 0.00000 -0.00047 -0.00100 -0.00147 2.26795 D17 1.69249 0.00000 -0.00007 -0.00025 -0.00032 1.69217 D18 -1.46516 0.00000 -0.00006 -0.00023 -0.00029 -1.46545 D19 -3.12991 0.00000 0.00006 0.00000 0.00005 -3.12986 D20 -0.00438 0.00000 0.00007 0.00002 0.00008 -0.00429 D21 -0.00007 0.00000 0.00014 -0.00003 0.00011 0.00004 D22 3.12546 0.00000 0.00015 -0.00001 0.00014 3.12561 D23 -2.36150 0.00000 -0.00062 0.00005 -0.00057 -2.36207 D24 0.79290 0.00000 -0.00067 0.00005 -0.00061 0.79228 D25 0.76507 0.00000 -0.00062 0.00007 -0.00055 0.76452 D26 -2.36373 0.00000 -0.00066 0.00008 -0.00059 -2.36431 D27 0.92075 0.00000 0.00090 0.00041 0.00131 0.92206 D28 -0.00336 0.00000 0.00016 -0.00001 0.00015 -0.00320 D29 3.13007 0.00000 0.00023 -0.00009 0.00014 3.13021 D30 -2.20716 0.00000 0.00085 0.00042 0.00127 -2.20589 D31 -3.13127 0.00000 0.00011 0.00000 0.00011 -3.13116 D32 0.00216 0.00000 0.00018 -0.00008 0.00010 0.00226 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002563 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.947979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741218 -0.749030 -0.553078 2 1 0 -3.732815 -1.115795 -0.325664 3 1 0 -2.135437 -1.468942 -1.087493 4 6 0 -2.310957 0.460260 -0.214987 5 1 0 -1.316697 0.825933 -0.444504 6 1 0 -2.915132 1.182154 0.317143 7 6 0 1.061962 1.634789 0.589936 8 1 0 0.670637 1.331106 1.551274 9 1 0 0.947420 2.691216 0.396613 10 6 0 1.640128 0.792326 -0.266898 11 1 0 2.035151 1.135826 -1.227377 12 6 0 1.823108 -0.645164 -0.014612 13 1 0 2.813928 -1.026198 -0.277947 14 6 0 0.877102 -1.445289 0.477769 15 1 0 -0.116464 -1.104870 0.740307 16 1 0 1.024425 -2.501680 0.647781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081433 0.000000 3 H 1.082055 1.804636 0.000000 4 C 1.327333 2.125530 2.124593 0.000000 5 H 2.126396 3.101944 2.519965 1.083950 0.000000 6 H 2.125324 2.522375 3.099876 1.081351 1.806099 7 C 4.631766 5.603028 4.761331 3.661148 2.717045 8 H 4.516195 5.375928 4.762080 3.573227 2.861437 9 H 5.132568 6.076152 5.386417 3.996028 3.051718 10 C 4.653372 5.702008 4.476785 3.965355 2.962345 11 H 5.178906 6.257181 4.919165 4.513311 3.455981 12 C 4.597152 5.584490 4.183272 4.283995 3.493896 13 H 5.568856 6.547530 5.034640 5.336475 4.529921 14 C 3.826181 4.690992 3.394996 3.778194 3.289649 15 H 2.947677 3.770200 2.747663 2.859724 2.563657 16 H 4.323646 5.049714 3.749994 4.543373 4.212713 6 7 8 9 10 6 H 0.000000 7 C 4.012053 0.000000 8 H 3.795128 1.081447 0.000000 9 H 4.147636 1.080061 1.805478 0.000000 10 C 4.609063 1.333486 2.129776 2.127411 0.000000 11 H 5.185845 2.121011 3.101763 2.497948 1.093871 12 C 5.089211 2.478510 2.772333 3.473812 1.470887 13 H 6.168717 3.302038 3.673775 4.214031 2.164476 14 C 4.616307 3.087658 2.983858 4.137899 2.478641 15 H 3.638968 2.986140 2.685363 3.957303 2.774785 16 H 5.403708 4.137044 3.953696 5.199537 3.473644 11 12 13 14 15 11 H 0.000000 12 C 2.165106 0.000000 13 H 2.486414 1.093734 0.000000 14 C 3.303143 1.333254 2.120858 0.000000 15 H 3.677219 2.131472 3.103260 1.082582 0.000000 16 H 4.215356 2.126807 2.497266 1.080079 1.805898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.844174 -0.425994 -0.231493 2 1 0 -3.841090 -0.658250 0.117384 3 1 0 -2.393016 -1.233379 -0.793122 4 6 0 -2.236335 0.730723 0.001642 5 1 0 -1.237158 0.961493 -0.349557 6 1 0 -2.685925 1.539797 0.560737 7 6 0 1.322138 1.501105 0.386075 8 1 0 1.006893 1.280977 1.396863 9 1 0 1.314820 2.556508 0.156721 10 6 0 1.695291 0.564865 -0.487079 11 1 0 2.019075 0.824042 -1.499277 12 6 0 1.730799 -0.874978 -0.188586 13 1 0 2.632857 -1.385349 -0.537967 14 6 0 0.756240 -1.533792 0.438922 15 1 0 -0.153508 -1.063379 0.789711 16 1 0 0.793295 -2.594033 0.641624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711547 1.6097493 1.2627650 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6406585093 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000013 0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705869638053E-01 A.U. after 9 cycles NFock= 8 Conv=0.18D-08 -V/T= 1.0034 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 0.000016066 -0.000015083 -0.000014637 2 1 -0.000003968 0.000000010 0.000003812 3 1 -0.000008278 0.000012260 0.000009929 4 6 0.000019986 -0.000000564 -0.000023390 5 1 -0.000019333 0.000002921 0.000025699 6 1 -0.000004246 0.000000551 0.000003120 7 6 -0.000001903 -0.000007237 -0.000010637 8 1 -0.000001648 0.000005627 0.000007490 9 1 0.000006125 0.000000407 0.000001993 10 6 0.000009674 0.000002160 -0.000010985 11 1 -0.000003332 -0.000001226 0.000001048 12 6 -0.000019571 0.000003012 0.000009142 13 1 0.000010709 -0.000004126 -0.000001835 14 6 -0.000003234 0.000010534 -0.000000123 15 1 -0.000001287 -0.000002456 0.000003612 16 1 0.000004240 -0.000006791 -0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025699 RMS 0.000009611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019721 RMS 0.000005340 Search for a local minimum. Step number 44 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 DE= -3.06D-08 DEPred=-1.95D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.34D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00014 0.00038 0.00067 0.00120 0.00307 Eigenvalues --- 0.01028 0.01316 0.01577 0.01772 0.02213 Eigenvalues --- 0.02324 0.02449 0.02556 0.03117 0.03344 Eigenvalues --- 0.04669 0.06891 0.09174 0.10278 0.13179 Eigenvalues --- 0.14705 0.14980 0.15393 0.15967 0.16028 Eigenvalues --- 0.16134 0.16873 0.18309 0.26852 0.33346 Eigenvalues --- 0.34386 0.34611 0.35209 0.35752 0.35873 Eigenvalues --- 0.35977 0.36414 0.38635 0.41133 0.62186 Eigenvalues --- 0.69007 0.89175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.48531127D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.49481 -1.23300 -0.13819 -0.14479 0.02118 Iteration 1 RMS(Cart)= 0.00180101 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 0.00000 -0.00004 -0.00001 -0.00004 2.04357 R2 2.04479 -0.00002 0.00012 -0.00001 0.00011 2.04490 R3 2.50830 0.00000 0.00001 0.00000 0.00001 2.50831 R4 6.41561 -0.00001 -0.00145 -0.00164 -0.00309 6.41252 R5 5.19233 0.00000 0.00277 -0.00063 0.00214 5.19447 R6 2.04837 -0.00002 0.00006 -0.00001 0.00005 2.04842 R7 2.04346 0.00000 -0.00004 0.00000 -0.00004 2.04341 R8 5.13447 0.00000 0.00135 0.00041 0.00176 5.13623 R9 5.40733 0.00000 0.00256 0.00027 0.00283 5.41016 R10 2.04364 0.00001 -0.00001 0.00002 0.00001 2.04365 R11 2.04102 0.00000 -0.00002 -0.00001 -0.00003 2.04099 R12 2.51992 0.00000 0.00002 0.00002 0.00004 2.51996 R13 2.06712 0.00000 0.00000 -0.00001 -0.00001 2.06711 R14 2.77957 0.00000 0.00000 0.00000 0.00001 2.77958 R15 2.06686 0.00001 -0.00005 0.00001 -0.00004 2.06682 R16 2.51949 0.00000 0.00001 -0.00003 -0.00002 2.51947 R17 2.04578 0.00000 0.00002 0.00000 0.00002 2.04580 R18 2.04105 0.00001 -0.00004 0.00001 -0.00003 2.04102 A1 1.97312 0.00000 -0.00001 0.00000 -0.00001 1.97311 A2 2.15634 0.00000 0.00009 -0.00001 0.00008 2.15642 A3 2.15373 0.00000 -0.00008 0.00001 -0.00007 2.15366 A4 1.83841 0.00000 -0.00040 0.00001 -0.00039 1.83802 A5 1.56547 0.00000 -0.00098 -0.00024 -0.00122 1.56425 A6 2.15406 0.00000 -0.00013 0.00002 -0.00011 2.15395 A7 2.15609 0.00000 0.00010 -0.00002 0.00008 2.15618 A8 1.97303 0.00000 0.00003 0.00000 0.00003 1.97306 A9 2.53718 0.00002 0.00007 0.00040 0.00047 2.53764 A10 2.15188 0.00001 0.00021 0.00036 0.00057 2.15245 A11 1.70136 0.00001 -0.00012 -0.00004 -0.00017 1.70119 A12 1.51764 0.00000 -0.00061 0.00014 -0.00047 1.51717 A13 1.97731 -0.00001 0.00005 0.00000 0.00006 1.97736 A14 2.15396 0.00001 -0.00011 0.00002 -0.00009 2.15387 A15 2.15187 0.00000 0.00006 -0.00002 0.00003 2.15190 A16 2.12043 0.00000 0.00001 0.00003 0.00004 2.12047 A17 2.16658 0.00000 -0.00005 -0.00002 -0.00007 2.16650 A18 1.99607 0.00000 0.00004 0.00000 0.00004 1.99611 A19 1.99530 0.00000 0.00009 0.00001 0.00009 1.99539 A20 2.16709 0.00001 -0.00011 0.00000 -0.00012 2.16697 A21 2.12073 0.00000 0.00003 0.00000 0.00002 2.12075 A22 2.05277 -0.00001 -0.00143 -0.00037 -0.00180 2.05096 A23 1.75869 0.00001 -0.00036 0.00000 -0.00036 1.75833 A24 2.15562 0.00001 -0.00002 0.00001 -0.00001 2.15562 A25 2.15115 0.00000 0.00007 0.00002 0.00009 2.15124 A26 1.97639 0.00000 -0.00005 -0.00003 -0.00008 1.97631 D1 -2.33727 0.00000 0.00096 0.00061 0.00158 -2.33570 D2 -2.25403 0.00000 0.00081 0.00044 0.00125 -2.25279 D3 0.80683 0.00000 0.00108 0.00062 0.00169 0.80852 D4 0.89007 0.00000 0.00092 0.00044 0.00137 0.89143 D5 -3.14099 0.00000 -0.00004 0.00000 -0.00005 -3.14104 D6 0.00037 0.00000 -0.00007 -0.00004 -0.00010 0.00027 D7 -0.00217 0.00000 -0.00017 0.00000 -0.00018 -0.00235 D8 3.13919 0.00000 -0.00020 -0.00004 -0.00023 3.13896 D9 -1.63847 0.00000 -0.00272 -0.00126 -0.00398 -1.64245 D10 2.25654 0.00000 -0.00128 -0.00098 -0.00226 2.25427 D11 -2.00328 0.00000 0.00124 0.00131 0.00255 -2.00074 D12 -1.95470 0.00000 0.00059 0.00048 0.00107 -1.95363 D13 1.13852 0.00000 0.00126 0.00134 0.00260 1.14112 D14 1.18710 0.00000 0.00061 0.00051 0.00112 1.18823 D15 -1.86515 -0.00001 -0.00154 -0.00186 -0.00340 -1.86855 D16 2.26795 -0.00001 -0.00152 -0.00185 -0.00337 2.26458 D17 1.69217 0.00000 -0.00032 -0.00006 -0.00038 1.69178 D18 -1.46545 0.00000 -0.00028 -0.00003 -0.00031 -1.46576 D19 -3.12986 0.00000 0.00010 -0.00004 0.00006 -3.12980 D20 -0.00429 0.00000 0.00015 -0.00001 0.00014 -0.00416 D21 0.00004 0.00000 0.00022 -0.00010 0.00012 0.00016 D22 3.12561 0.00000 0.00027 -0.00007 0.00020 3.12581 D23 -2.36207 0.00000 -0.00095 0.00006 -0.00088 -2.36296 D24 0.79228 0.00000 -0.00100 0.00004 -0.00096 0.79133 D25 0.76452 0.00000 -0.00090 0.00009 -0.00081 0.76371 D26 -2.36431 0.00000 -0.00096 0.00007 -0.00088 -2.36520 D27 0.92206 0.00000 0.00247 0.00043 0.00290 0.92496 D28 -0.00320 0.00000 0.00029 -0.00004 0.00026 -0.00295 D29 3.13021 0.00000 0.00024 0.00001 0.00024 3.13046 D30 -2.20589 0.00000 0.00241 0.00041 0.00282 -2.20307 D31 -3.13116 0.00000 0.00023 -0.00006 0.00018 -3.13098 D32 0.00226 0.00000 0.00018 -0.00001 0.00017 0.00243 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005144 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-4.335896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739818 -0.749415 -0.553994 2 1 0 -3.730850 -1.117849 -0.326923 3 1 0 -2.133036 -1.467886 -1.089325 4 6 0 -2.311199 0.460126 -0.214696 5 1 0 -1.317395 0.827294 -0.443939 6 1 0 -2.916278 1.180715 0.318126 7 6 0 1.062898 1.634955 0.590126 8 1 0 0.672381 1.331373 1.551828 9 1 0 0.948699 2.691433 0.396960 10 6 0 1.639743 0.792179 -0.267322 11 1 0 2.034066 1.135453 -1.228162 12 6 0 1.821964 -0.645446 -0.015234 13 1 0 2.811952 -1.027418 -0.280242 14 6 0 0.876089 -1.444594 0.478956 15 1 0 -0.116756 -1.103226 0.743029 16 1 0 1.022684 -2.501052 0.649075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081410 0.000000 3 H 1.082112 1.804658 0.000000 4 C 1.327338 2.125561 2.124606 0.000000 5 H 2.126361 3.101941 2.519851 1.083979 0.000000 6 H 2.125354 2.522501 3.099916 1.081327 1.806122 7 C 4.631941 5.603474 4.760481 3.662307 2.717977 8 H 4.517440 5.377437 4.762553 3.575112 2.862933 9 H 5.133118 6.077237 5.385729 3.997473 3.052426 10 C 4.651801 5.700441 4.474086 3.965221 2.962616 11 H 5.176601 6.254906 4.915424 4.512705 3.455757 12 C 4.594663 5.581581 4.179965 4.283120 3.494042 13 H 5.565463 6.543593 5.030063 5.335144 4.529708 14 C 3.824271 4.688292 3.393359 3.777290 3.290074 15 H 2.947525 3.769175 2.748797 2.859526 2.564631 16 H 4.321115 5.045979 3.748071 4.541966 4.212901 6 7 8 9 10 6 H 0.000000 7 C 4.014244 0.000000 8 H 3.797788 1.081450 0.000000 9 H 4.150486 1.080046 1.805501 0.000000 10 C 4.609885 1.333507 2.129748 2.127435 0.000000 11 H 5.186421 2.121048 3.101760 2.498023 1.093865 12 C 5.088903 2.478482 2.772190 3.473796 1.470891 13 H 6.168186 3.302266 3.673981 4.214281 2.164526 14 C 4.615210 3.087213 2.983043 4.137477 2.478559 15 H 3.637891 2.985397 2.684057 3.956563 2.774645 16 H 5.401885 4.136623 3.952867 5.199128 3.473602 11 12 13 14 15 11 H 0.000000 12 C 2.165129 0.000000 13 H 2.486296 1.093713 0.000000 14 C 3.303302 1.333244 2.120845 0.000000 15 H 3.677405 2.131469 3.103250 1.082593 0.000000 16 H 4.215576 2.126835 2.497339 1.080062 1.805843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.843074 -0.425509 -0.232206 2 1 0 -3.839724 -0.659114 0.116457 3 1 0 -2.391219 -1.231812 -0.794938 4 6 0 -2.236228 0.731480 0.002190 5 1 0 -1.237238 0.963410 -0.348866 6 1 0 -2.686428 1.539585 0.562149 7 6 0 1.323761 1.500676 0.385998 8 1 0 1.009386 1.280713 1.397096 9 1 0 1.317182 2.556086 0.156726 10 6 0 1.695063 0.564100 -0.487616 11 1 0 2.018085 0.822973 -1.500130 12 6 0 1.729269 -0.875792 -0.189188 13 1 0 2.629979 -1.387397 -0.540172 14 6 0 0.754975 -1.533204 0.440178 15 1 0 -0.153563 -1.061532 0.792445 16 1 0 0.790936 -2.593423 0.643098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706485 1.6103226 1.2633355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6455202713 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000028 0.000196 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705869002046E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0034 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 0.000035598 -0.000019237 -0.000035580 2 1 -0.000011570 0.000000400 0.000007347 3 1 -0.000020380 0.000025598 0.000029783 4 6 0.000038197 -0.000010861 -0.000037637 5 1 -0.000030783 0.000003383 0.000030657 6 1 -0.000008674 0.000001595 0.000011600 7 6 0.000005254 -0.000028144 -0.000026640 8 1 -0.000003943 0.000012077 0.000007871 9 1 0.000009871 0.000005175 0.000002959 10 6 0.000002086 0.000011163 -0.000005199 11 1 -0.000004842 0.000001190 0.000002664 12 6 -0.000015706 0.000020119 0.000010765 13 1 0.000018207 -0.000003849 -0.000002130 14 6 -0.000025074 -0.000002201 0.000008428 15 1 0.000001899 -0.000001254 0.000005090 16 1 0.000009860 -0.000015155 -0.000009977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038197 RMS 0.000017385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044132 RMS 0.000009495 Search for a local minimum. Step number 45 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 DE= -6.36D-08 DEPred=-4.34D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.09D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00014 0.00029 0.00069 0.00119 0.00214 Eigenvalues --- 0.00984 0.01272 0.01617 0.01775 0.02214 Eigenvalues --- 0.02334 0.02490 0.02552 0.03093 0.03350 Eigenvalues --- 0.04454 0.06996 0.09110 0.10273 0.13196 Eigenvalues --- 0.14677 0.15042 0.15338 0.15887 0.16034 Eigenvalues --- 0.16156 0.16925 0.18247 0.26890 0.33627 Eigenvalues --- 0.34409 0.34611 0.35140 0.35736 0.35873 Eigenvalues --- 0.36031 0.36502 0.38420 0.41626 0.62723 Eigenvalues --- 0.71692 0.96552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.21788706D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.93707 -4.72631 -0.31678 1.74322 0.36279 Iteration 1 RMS(Cart)= 0.00401228 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04357 0.00001 -0.00004 0.00002 -0.00003 2.04354 R2 2.04490 -0.00004 0.00007 0.00000 0.00007 2.04496 R3 2.50831 0.00000 0.00004 0.00000 0.00004 2.50835 R4 6.41252 -0.00001 -0.00531 -0.00390 -0.00921 6.40331 R5 5.19447 0.00000 0.00206 -0.00234 -0.00027 5.19420 R6 2.04842 -0.00003 0.00005 0.00000 0.00004 2.04847 R7 2.04341 0.00001 -0.00004 0.00002 -0.00003 2.04339 R8 5.13623 0.00000 0.00265 -0.00036 0.00228 5.13851 R9 5.41016 0.00000 0.00416 -0.00034 0.00382 5.41398 R10 2.04365 0.00001 0.00005 -0.00003 0.00003 2.04367 R11 2.04099 0.00000 -0.00005 0.00002 -0.00003 2.04096 R12 2.51996 -0.00002 0.00004 -0.00002 0.00002 2.51998 R13 2.06711 0.00000 -0.00005 0.00001 -0.00004 2.06707 R14 2.77958 0.00000 0.00001 -0.00001 0.00000 2.77958 R15 2.06682 0.00002 0.00001 -0.00001 0.00000 2.06682 R16 2.51947 0.00002 -0.00007 0.00002 -0.00005 2.51942 R17 2.04580 0.00000 0.00002 0.00001 0.00003 2.04584 R18 2.04102 0.00001 -0.00002 0.00001 -0.00001 2.04101 A1 1.97311 0.00000 -0.00002 -0.00001 -0.00002 1.97308 A2 2.15642 -0.00001 0.00004 -0.00002 0.00002 2.15644 A3 2.15366 0.00000 -0.00001 0.00003 0.00000 2.15366 A4 1.83802 0.00000 -0.00094 0.00030 -0.00065 1.83737 A5 1.56425 0.00000 -0.00222 -0.00011 -0.00234 1.56191 A6 2.15395 0.00001 -0.00002 0.00003 0.00000 2.15395 A7 2.15618 -0.00001 0.00001 -0.00001 0.00000 2.15617 A8 1.97306 0.00000 0.00001 -0.00002 0.00000 1.97306 A9 2.53764 0.00002 0.00172 0.00019 0.00189 2.53953 A10 2.15245 0.00002 0.00182 0.00008 0.00190 2.15435 A11 1.70119 0.00001 0.00000 -0.00036 -0.00036 1.70084 A12 1.51717 0.00000 -0.00070 0.00028 -0.00043 1.51674 A13 1.97736 -0.00001 0.00005 -0.00001 0.00004 1.97740 A14 2.15387 0.00001 -0.00003 -0.00001 -0.00004 2.15383 A15 2.15190 0.00000 -0.00002 0.00002 0.00000 2.15190 A16 2.12047 0.00000 0.00009 -0.00004 0.00004 2.12052 A17 2.16650 0.00000 -0.00010 0.00004 -0.00006 2.16645 A18 1.99611 0.00000 0.00001 0.00000 0.00001 1.99612 A19 1.99539 -0.00001 0.00006 -0.00001 0.00006 1.99545 A20 2.16697 0.00001 -0.00010 0.00002 -0.00008 2.16689 A21 2.12075 0.00000 0.00004 -0.00001 0.00002 2.12077 A22 2.05096 -0.00001 -0.00272 -0.00071 -0.00344 2.04752 A23 1.75833 0.00001 -0.00043 0.00018 -0.00025 1.75809 A24 2.15562 0.00000 0.00004 0.00000 0.00004 2.15566 A25 2.15124 -0.00001 0.00018 -0.00004 0.00014 2.15138 A26 1.97631 0.00000 -0.00023 0.00004 -0.00019 1.97612 D1 -2.33570 0.00000 0.00262 0.00123 0.00384 -2.33185 D2 -2.25279 0.00001 0.00187 0.00109 0.00295 -2.24983 D3 0.80852 0.00000 0.00270 0.00121 0.00391 0.81243 D4 0.89143 0.00000 0.00195 0.00108 0.00302 0.89445 D5 -3.14104 0.00000 -0.00007 -0.00001 -0.00009 -3.14113 D6 0.00027 0.00000 -0.00017 0.00006 -0.00012 0.00015 D7 -0.00235 0.00000 -0.00016 0.00001 -0.00016 -0.00250 D8 3.13896 0.00000 -0.00026 0.00007 -0.00019 3.13877 D9 -1.64245 0.00000 -0.00689 -0.00162 -0.00851 -1.65096 D10 2.25427 0.00001 -0.00449 -0.00114 -0.00563 2.24864 D11 -2.00074 0.00000 0.00399 0.00273 0.00673 -1.99400 D12 -1.95363 -0.00001 0.00104 0.00134 0.00238 -1.95125 D13 1.14112 0.00000 0.00408 0.00267 0.00676 1.14788 D14 1.18823 -0.00001 0.00113 0.00128 0.00241 1.19063 D15 -1.86855 -0.00001 -0.00678 -0.00310 -0.00989 -1.87843 D16 2.26458 -0.00001 -0.00668 -0.00315 -0.00983 2.25476 D17 1.69178 0.00000 -0.00061 -0.00023 -0.00084 1.69094 D18 -1.46576 0.00000 -0.00048 -0.00027 -0.00075 -1.46650 D19 -3.12980 0.00000 -0.00003 -0.00004 -0.00007 -3.12987 D20 -0.00416 0.00000 0.00010 -0.00008 0.00002 -0.00413 D21 0.00016 -0.00001 -0.00015 0.00001 -0.00013 0.00003 D22 3.12581 0.00000 -0.00001 -0.00003 -0.00004 3.12577 D23 -2.36296 0.00000 -0.00004 -0.00020 -0.00024 -2.36319 D24 0.79133 0.00000 -0.00008 -0.00020 -0.00028 0.79105 D25 0.76371 0.00000 0.00009 -0.00024 -0.00015 0.76356 D26 -2.36520 0.00000 0.00005 -0.00024 -0.00019 -2.36538 D27 0.92496 0.00000 0.00369 0.00067 0.00435 0.92931 D28 -0.00295 0.00000 0.00008 0.00004 0.00012 -0.00282 D29 3.13046 -0.00001 -0.00006 0.00006 0.00000 3.13046 D30 -2.20307 0.00000 0.00365 0.00067 0.00431 -2.19876 D31 -3.13098 0.00000 0.00003 0.00004 0.00008 -3.13090 D32 0.00243 -0.00001 -0.00010 0.00006 -0.00004 0.00238 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011496 0.001800 NO RMS Displacement 0.004020 0.001200 NO Predicted change in Energy=-1.824687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736122 -0.750073 -0.556000 2 1 0 -3.725800 -1.122641 -0.329844 3 1 0 -2.126953 -1.464844 -1.093643 4 6 0 -2.311642 0.459965 -0.213202 5 1 0 -1.319122 0.831248 -0.441481 6 1 0 -2.919148 1.176893 0.321765 7 6 0 1.064834 1.635603 0.589892 8 1 0 0.675895 1.332971 1.552546 9 1 0 0.951769 2.692143 0.396499 10 6 0 1.638720 0.791614 -0.268364 11 1 0 2.031479 1.133826 -1.230202 12 6 0 1.819381 -0.646146 -0.015920 13 1 0 2.808177 -1.029784 -0.282961 14 6 0 0.873415 -1.443517 0.480890 15 1 0 -0.118346 -1.100506 0.746966 16 1 0 1.018604 -2.500113 0.651321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081395 0.000000 3 H 1.082148 1.804661 0.000000 4 C 1.327360 2.125580 2.124659 0.000000 5 H 2.126401 3.101974 2.519909 1.084001 0.000000 6 H 2.125363 2.522526 3.099956 1.081314 1.806128 7 C 4.631608 5.603927 4.757580 3.664379 2.719184 8 H 4.519613 5.380366 4.762987 3.578461 2.864954 9 H 5.133872 6.079457 5.383270 4.000525 3.053209 10 C 4.647449 5.696159 4.466876 3.964643 2.963169 11 H 5.170459 6.248883 4.905536 4.511216 3.455453 12 C 4.588584 5.574462 4.171967 4.281093 3.494852 13 H 5.558061 6.534805 5.020158 5.332613 4.530249 14 C 3.819001 4.681136 3.388483 3.774864 3.291283 15 H 2.945043 3.764802 2.748652 2.857891 2.566309 16 H 4.314885 5.036813 3.743155 4.538722 4.213922 6 7 8 9 10 6 H 0.000000 7 C 4.019257 0.000000 8 H 3.803093 1.081464 0.000000 9 H 4.157591 1.080028 1.805519 0.000000 10 C 4.612034 1.333517 2.129746 2.127430 0.000000 11 H 5.188368 2.121066 3.101766 2.498056 1.093846 12 C 5.088336 2.478453 2.772102 3.473761 1.470891 13 H 6.167444 3.302333 3.674007 4.214340 2.164563 14 C 4.612528 3.086990 2.982675 4.137263 2.478484 15 H 3.634809 2.985110 2.683578 3.956281 2.774580 16 H 5.397673 4.136431 3.952492 5.198935 3.473590 11 12 13 14 15 11 H 0.000000 12 C 2.165124 0.000000 13 H 2.486309 1.093712 0.000000 14 C 3.303277 1.333219 2.120836 0.000000 15 H 3.677387 2.131484 3.103270 1.082610 0.000000 16 H 4.215632 2.126887 2.497463 1.080056 1.805741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.839969 -0.424432 -0.234148 2 1 0 -3.836033 -0.661517 0.113792 3 1 0 -2.386274 -1.227851 -0.799590 4 6 0 -2.235807 0.733226 0.003974 5 1 0 -1.237334 0.968606 -0.346319 6 1 0 -2.687899 1.538483 0.566479 7 6 0 1.327087 1.500074 0.385289 8 1 0 1.014435 1.281221 1.397176 9 1 0 1.322418 2.555381 0.155579 10 6 0 1.694387 0.562274 -0.488718 11 1 0 2.015711 0.819915 -1.502065 12 6 0 1.725971 -0.877544 -0.189645 13 1 0 2.624627 -1.391464 -0.542505 14 6 0 0.751649 -1.532270 0.442418 15 1 0 -0.154980 -1.058289 0.796549 16 1 0 0.785423 -2.592449 0.645891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3691582 1.6121070 1.2647611 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6590914444 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000031 0.000428 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705867187621E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0034 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 0.000055290 0.000002218 -0.000042889 2 1 -0.000017375 0.000001262 0.000008400 3 1 -0.000024103 0.000036941 0.000043752 4 6 0.000040279 -0.000035160 -0.000051498 5 1 -0.000041509 -0.000005068 0.000031298 6 1 -0.000010554 0.000002809 0.000017980 7 6 0.000011703 -0.000040536 -0.000027738 8 1 -0.000001929 0.000016792 0.000001612 9 1 0.000006025 0.000011817 0.000001855 10 6 -0.000007107 0.000014031 0.000003987 11 1 -0.000000056 0.000006449 -0.000001244 12 6 0.000003482 0.000032561 0.000004492 13 1 0.000017381 -0.000001443 -0.000002357 14 6 -0.000061838 -0.000031546 0.000020036 15 1 0.000007606 0.000005479 0.000004472 16 1 0.000022706 -0.000016605 -0.000012157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061838 RMS 0.000024499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057630 RMS 0.000013591 Search for a local minimum. Step number 46 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 DE= -1.81D-07 DEPred=-1.82D-08 R= 9.94D+00 Trust test= 9.94D+00 RLast= 2.49D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00024 0.00071 0.00111 0.00150 Eigenvalues --- 0.00958 0.01237 0.01619 0.01789 0.02213 Eigenvalues --- 0.02336 0.02514 0.02597 0.03056 0.03358 Eigenvalues --- 0.04159 0.06906 0.09048 0.10343 0.13302 Eigenvalues --- 0.14595 0.15210 0.15346 0.15829 0.16038 Eigenvalues --- 0.16199 0.16905 0.18211 0.26931 0.33517 Eigenvalues --- 0.34483 0.34618 0.35027 0.35704 0.35874 Eigenvalues --- 0.36056 0.36655 0.37668 0.41411 0.62704 Eigenvalues --- 0.71675 1.09899 Eigenvalue 1 is 8.10D-05 Eigenvector: R4 D16 D15 D13 D11 1 -0.40946 -0.38934 -0.38389 0.34814 0.34661 R5 D9 D14 D12 D10 1 -0.22720 -0.20661 0.17605 0.17452 -0.15339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.96334289D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.99366 -5.43188 2.17804 1.65830 -1.39811 Iteration 1 RMS(Cart)= 0.00883563 RMS(Int)= 0.00006142 Iteration 2 RMS(Cart)= 0.00007242 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04354 0.00002 0.00000 0.00002 0.00002 2.04356 R2 2.04496 -0.00006 -0.00001 -0.00002 -0.00002 2.04494 R3 2.50835 -0.00003 0.00006 -0.00003 0.00002 2.50837 R4 6.40331 -0.00001 -0.02183 -0.00064 -0.02249 6.38082 R5 5.19420 0.00000 -0.00633 0.00008 -0.00622 5.18798 R6 2.04847 -0.00004 -0.00003 -0.00003 -0.00007 2.04840 R7 2.04339 0.00002 0.00001 0.00002 0.00002 2.04341 R8 5.13851 0.00000 0.00324 0.00143 0.00468 5.14319 R9 5.41398 0.00000 0.00553 0.00070 0.00622 5.42020 R10 2.04367 0.00000 0.00006 -0.00004 0.00002 2.04369 R11 2.04096 0.00001 -0.00003 0.00002 -0.00001 2.04095 R12 2.51998 -0.00003 0.00001 -0.00001 0.00000 2.51998 R13 2.06707 0.00000 -0.00007 0.00005 -0.00002 2.06705 R14 2.77958 0.00001 0.00001 -0.00002 0.00000 2.77958 R15 2.06682 0.00002 0.00006 -0.00002 0.00004 2.06686 R16 2.51942 0.00004 -0.00009 0.00004 -0.00004 2.51938 R17 2.04584 0.00000 0.00004 -0.00005 0.00000 2.04584 R18 2.04101 0.00002 0.00003 0.00000 0.00003 2.04104 A1 1.97308 0.00001 0.00000 -0.00002 0.00001 1.97309 A2 2.15644 -0.00001 -0.00005 -0.00003 -0.00006 2.15638 A3 2.15366 0.00000 0.00004 0.00005 0.00005 2.15372 A4 1.83737 0.00000 -0.00049 -0.00020 -0.00072 1.83665 A5 1.56191 0.00000 -0.00381 -0.00041 -0.00423 1.55768 A6 2.15395 0.00001 0.00008 0.00001 0.00004 2.15399 A7 2.15617 -0.00001 -0.00009 0.00000 -0.00007 2.15610 A8 1.97306 0.00000 0.00001 -0.00001 0.00003 1.97309 A9 2.53953 0.00002 0.00389 0.00101 0.00481 2.54435 A10 2.15435 0.00002 0.00370 0.00103 0.00473 2.15909 A11 1.70084 0.00001 -0.00110 -0.00002 -0.00109 1.69975 A12 1.51674 0.00000 0.00002 0.00025 0.00024 1.51697 A13 1.97740 -0.00001 0.00001 -0.00002 -0.00001 1.97739 A14 2.15383 0.00001 0.00004 0.00001 0.00005 2.15388 A15 2.15190 0.00000 -0.00005 0.00001 -0.00004 2.15186 A16 2.12052 -0.00001 0.00006 -0.00004 0.00001 2.12053 A17 2.16645 0.00000 -0.00005 0.00001 -0.00002 2.16643 A18 1.99612 0.00001 -0.00001 0.00003 0.00001 1.99613 A19 1.99545 -0.00001 -0.00001 0.00000 0.00000 1.99545 A20 2.16689 0.00001 0.00001 0.00000 -0.00002 2.16687 A21 2.12077 0.00000 0.00000 0.00000 0.00002 2.12079 A22 2.04752 -0.00002 -0.00646 -0.00016 -0.00668 2.04085 A23 1.75809 0.00002 0.00026 0.00001 0.00030 1.75838 A24 2.15566 0.00000 0.00013 -0.00006 0.00010 2.15575 A25 2.15138 -0.00001 0.00017 -0.00015 0.00002 2.15140 A26 1.97612 0.00001 -0.00031 0.00021 -0.00012 1.97601 D1 -2.33185 0.00000 0.00854 0.00027 0.00880 -2.32305 D2 -2.24983 0.00001 0.00669 -0.00010 0.00654 -2.24329 D3 0.81243 0.00000 0.00851 0.00028 0.00877 0.82120 D4 0.89445 0.00001 0.00666 -0.00009 0.00651 0.90097 D5 -3.14113 0.00000 -0.00015 0.00012 -0.00007 -3.14120 D6 0.00015 0.00000 -0.00013 0.00008 -0.00005 0.00009 D7 -0.00250 0.00000 -0.00012 0.00010 -0.00004 -0.00254 D8 3.13877 0.00000 -0.00010 0.00007 -0.00002 3.13875 D9 -1.65096 0.00001 -0.01656 -0.00157 -0.01811 -1.66907 D10 2.24864 0.00002 -0.01174 -0.00124 -0.01299 2.23566 D11 -1.99400 0.00000 0.01581 0.00072 0.01658 -1.97742 D12 -1.95125 -0.00001 0.00583 -0.00013 0.00572 -1.94553 D13 1.14788 0.00000 0.01579 0.00075 0.01657 1.16444 D14 1.19063 -0.00001 0.00582 -0.00010 0.00570 1.19634 D15 -1.87843 -0.00001 -0.02249 -0.00189 -0.02438 -1.90281 D16 2.25476 -0.00001 -0.02243 -0.00193 -0.02435 2.23041 D17 1.69094 0.00000 -0.00189 0.00045 -0.00142 1.68953 D18 -1.46650 0.00000 -0.00178 0.00038 -0.00135 -1.46786 D19 -3.12987 0.00000 -0.00033 0.00024 -0.00009 -3.12997 D20 -0.00413 0.00000 -0.00021 0.00017 -0.00003 -0.00416 D21 0.00003 0.00000 -0.00058 0.00031 -0.00027 -0.00024 D22 3.12577 0.00000 -0.00046 0.00024 -0.00020 3.12556 D23 -2.36319 0.00000 0.00061 0.00021 0.00082 -2.36238 D24 0.79105 0.00000 0.00058 0.00031 0.00091 0.79196 D25 0.76356 0.00000 0.00072 0.00015 0.00088 0.76443 D26 -2.36538 0.00000 0.00069 0.00025 0.00097 -2.36442 D27 0.92931 -0.00001 0.00683 0.00032 0.00710 0.93641 D28 -0.00282 -0.00001 -0.00010 -0.00005 -0.00013 -0.00296 D29 3.13046 -0.00001 -0.00024 -0.00002 -0.00028 3.13018 D30 -2.19876 0.00000 0.00680 0.00043 0.00720 -2.19156 D31 -3.13090 0.00000 -0.00012 0.00006 -0.00004 -3.13093 D32 0.00238 0.00000 -0.00026 0.00009 -0.00018 0.00221 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.026415 0.001800 NO RMS Displacement 0.008874 0.001200 NO Predicted change in Energy=-7.981744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727787 -0.751210 -0.560122 2 1 0 -3.714307 -1.133429 -0.336238 3 1 0 -2.112975 -1.457234 -1.102851 4 6 0 -2.313172 0.459889 -0.209063 5 1 0 -1.323846 0.840917 -0.434963 6 1 0 -2.926462 1.168035 0.331003 7 6 0 1.069000 1.637156 0.588619 8 1 0 0.682970 1.337229 1.553303 9 1 0 0.958585 2.693765 0.394103 10 6 0 1.636829 0.790099 -0.270643 11 1 0 2.026707 1.129609 -1.234595 12 6 0 1.814074 -0.647820 -0.016693 13 1 0 2.800890 -1.034767 -0.286365 14 6 0 0.867340 -1.441668 0.484220 15 1 0 -0.122557 -1.095421 0.753043 16 1 0 1.009851 -2.498508 0.655506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.082136 1.804663 0.000000 4 C 1.327370 2.125562 2.124687 0.000000 5 H 2.126402 3.101950 2.519979 1.083965 0.000000 6 H 2.125342 2.522429 3.099957 1.081326 1.806125 7 C 4.630280 5.604599 4.749872 3.668970 2.721659 8 H 4.523430 5.386146 4.762508 3.585043 2.868247 9 H 5.134953 6.084137 5.376443 4.007294 3.054486 10 C 4.637813 5.686732 4.450180 3.964258 2.965667 11 H 5.157288 6.235995 4.883245 4.509412 3.456727 12 C 4.575425 5.558860 4.154107 4.277638 3.498261 13 H 5.542709 6.516135 4.999120 5.328565 4.533621 14 C 3.806878 4.664724 3.376583 3.769910 3.294903 15 H 2.937705 3.753485 2.745362 2.853670 2.569797 16 H 4.301249 5.016440 3.732038 4.532337 4.217466 6 7 8 9 10 6 H 0.000000 7 C 4.031148 0.000000 8 H 3.814531 1.081476 0.000000 9 H 4.174377 1.080023 1.805519 0.000000 10 C 4.618273 1.333517 2.129784 2.127404 0.000000 11 H 5.194849 2.121065 3.101792 2.498024 1.093835 12 C 5.088311 2.478438 2.772130 3.473731 1.470890 13 H 6.167337 3.302153 3.673735 4.214152 2.164583 14 C 4.607272 3.087187 2.983153 4.137421 2.478450 15 H 3.628117 2.985602 2.684600 3.956720 2.774627 16 H 5.389193 4.136628 3.952944 5.199101 3.473584 11 12 13 14 15 11 H 0.000000 12 C 2.165122 0.000000 13 H 2.486569 1.093735 0.000000 14 C 3.303017 1.333197 2.120845 0.000000 15 H 3.677064 2.131521 3.103319 1.082612 0.000000 16 H 4.215413 2.126892 2.497494 1.080073 1.805689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.832743 -0.422387 -0.238715 2 1 0 -3.827471 -0.667928 0.107207 3 1 0 -2.374246 -1.218824 -0.810105 4 6 0 -2.235466 0.736979 0.008351 5 1 0 -1.238343 0.980914 -0.339818 6 1 0 -2.692499 1.535237 0.576833 7 6 0 1.333834 1.499164 0.383194 8 1 0 1.024353 1.283359 1.396723 9 1 0 1.333256 2.554125 0.151882 10 6 0 1.693173 0.558334 -0.490867 11 1 0 2.011405 0.812909 -1.505951 12 6 0 1.719361 -0.881146 -0.189653 13 1 0 2.614550 -1.399621 -0.544725 14 6 0 0.744222 -1.530533 0.446599 15 1 0 -0.159111 -1.052038 0.803082 16 1 0 0.773817 -2.590595 0.651419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3657890 1.6160007 1.2676955 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6871732578 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000012 0.000858 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705864304077E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0034 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 0.000039813 0.000016720 -0.000035315 2 1 -0.000014872 0.000001095 0.000004941 3 1 -0.000014108 0.000032745 0.000040189 4 6 0.000020643 -0.000036842 -0.000046765 5 1 -0.000026617 -0.000007717 0.000027405 6 1 -0.000006082 0.000002101 0.000016353 7 6 0.000016322 -0.000041092 -0.000022294 8 1 0.000001866 0.000014845 -0.000010404 9 1 -0.000002223 0.000013416 -0.000000124 10 6 -0.000016345 0.000018987 0.000018944 11 1 0.000005271 0.000007210 -0.000003817 12 6 0.000019814 0.000033667 -0.000010892 13 1 0.000007022 0.000004240 -0.000000495 14 6 -0.000068453 -0.000065107 0.000027305 15 1 0.000009839 0.000014215 0.000002975 16 1 0.000028109 -0.000008482 -0.000008007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068453 RMS 0.000024456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056269 RMS 0.000013635 Search for a local minimum. Step number 47 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.88D-07 DEPred=-7.98D-08 R= 3.61D+00 Trust test= 3.61D+00 RLast= 5.80D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00025 0.00072 0.00105 0.00135 Eigenvalues --- 0.00930 0.01222 0.01597 0.01786 0.02208 Eigenvalues --- 0.02328 0.02501 0.02586 0.03044 0.03378 Eigenvalues --- 0.03871 0.06651 0.08974 0.10324 0.13420 Eigenvalues --- 0.14517 0.15274 0.15473 0.15755 0.16037 Eigenvalues --- 0.16185 0.16697 0.18353 0.26935 0.32433 Eigenvalues --- 0.34489 0.34610 0.34758 0.35570 0.35874 Eigenvalues --- 0.36069 0.36344 0.36717 0.40374 0.62748 Eigenvalues --- 0.71460 1.02572 Eigenvalue 1 is 6.79D-05 Eigenvector: R4 D16 D15 D13 D11 1 -0.40467 -0.40157 -0.39641 0.34259 0.34244 R5 D9 D14 D12 D10 1 -0.24833 -0.20628 0.16388 0.16373 -0.16284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.84984228D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.91383 -2.05242 0.44938 1.13143 -0.44221 Iteration 1 RMS(Cart)= 0.00314693 RMS(Int)= 0.00001450 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00001 0.00007 0.00000 0.00007 2.04363 R2 2.04494 -0.00004 -0.00015 0.00002 -0.00013 2.04481 R3 2.50837 -0.00004 -0.00004 0.00002 -0.00002 2.50835 R4 6.38082 -0.00001 -0.00854 -0.00043 -0.00894 6.37187 R5 5.18798 0.00001 -0.00642 -0.00016 -0.00660 5.18138 R6 2.04840 -0.00003 -0.00014 0.00003 -0.00011 2.04829 R7 2.04341 0.00001 0.00007 -0.00001 0.00006 2.04347 R8 5.14319 0.00000 0.00089 0.00017 0.00106 5.14425 R9 5.42020 0.00000 0.00013 0.00036 0.00049 5.42069 R10 2.04369 -0.00001 -0.00001 -0.00003 -0.00004 2.04366 R11 2.04095 0.00001 0.00004 0.00001 0.00005 2.04100 R12 2.51998 -0.00003 -0.00004 -0.00002 -0.00006 2.51993 R13 2.06705 0.00001 0.00003 0.00001 0.00004 2.06709 R14 2.77958 0.00001 0.00000 0.00001 0.00000 2.77958 R15 2.06686 0.00000 0.00006 -0.00002 0.00004 2.06690 R16 2.51938 0.00006 0.00004 0.00000 0.00004 2.51942 R17 2.04584 0.00000 -0.00004 -0.00001 -0.00007 2.04577 R18 2.04104 0.00001 0.00006 -0.00001 0.00005 2.04109 A1 1.97309 0.00001 0.00005 -0.00002 0.00002 1.97311 A2 2.15638 -0.00001 -0.00011 -0.00001 -0.00012 2.15625 A3 2.15372 0.00000 0.00006 0.00003 0.00010 2.15382 A4 1.83665 0.00001 0.00034 0.00011 0.00047 1.83711 A5 1.55768 0.00001 -0.00053 0.00004 -0.00048 1.55720 A6 2.15399 0.00001 0.00007 0.00004 0.00012 2.15411 A7 2.15610 -0.00001 -0.00009 -0.00001 -0.00010 2.15600 A8 1.97309 0.00000 0.00002 -0.00003 -0.00001 1.97308 A9 2.54435 0.00002 0.00186 0.00025 0.00213 2.54648 A10 2.15909 0.00002 0.00174 0.00026 0.00201 2.16110 A11 1.69975 0.00000 -0.00059 -0.00017 -0.00077 1.69898 A12 1.51697 0.00000 0.00095 0.00004 0.00101 1.51798 A13 1.97739 -0.00001 -0.00008 0.00000 -0.00008 1.97731 A14 2.15388 0.00001 0.00012 -0.00002 0.00010 2.15399 A15 2.15186 0.00000 -0.00004 0.00002 -0.00003 2.15183 A16 2.12053 -0.00001 -0.00006 0.00000 -0.00005 2.12048 A17 2.16643 0.00001 0.00008 0.00003 0.00010 2.16653 A18 1.99613 0.00000 -0.00002 -0.00003 -0.00005 1.99608 A19 1.99545 -0.00001 -0.00010 -0.00004 -0.00014 1.99531 A20 2.16687 0.00001 0.00013 0.00004 0.00018 2.16705 A21 2.12079 0.00000 -0.00003 0.00000 -0.00003 2.12076 A22 2.04085 -0.00003 -0.00133 -0.00035 -0.00164 2.03920 A23 1.75838 0.00003 0.00075 0.00033 0.00108 1.75947 A24 2.15575 -0.00001 0.00004 -0.00009 -0.00007 2.15569 A25 2.15140 -0.00001 -0.00019 0.00000 -0.00018 2.15122 A26 1.97601 0.00002 0.00015 0.00009 0.00025 1.97625 D1 -2.32305 0.00000 0.00296 0.00029 0.00324 -2.31981 D2 -2.24329 0.00001 0.00210 0.00023 0.00235 -2.24094 D3 0.82120 0.00000 0.00281 0.00032 0.00313 0.82433 D4 0.90097 0.00001 0.00195 0.00025 0.00223 0.90320 D5 -3.14120 0.00001 0.00006 0.00002 0.00009 -3.14110 D6 0.00009 0.00000 0.00014 0.00006 0.00020 0.00029 D7 -0.00254 0.00001 0.00023 -0.00001 0.00022 -0.00232 D8 3.13875 0.00001 0.00031 0.00003 0.00033 3.13908 D9 -1.66907 0.00001 -0.00484 -0.00046 -0.00531 -1.67439 D10 2.23566 0.00002 -0.00428 -0.00049 -0.00476 2.23090 D11 -1.97742 0.00000 0.00637 0.00089 0.00725 -1.97017 D12 -1.94553 -0.00001 0.00213 0.00042 0.00254 -1.94299 D13 1.16444 0.00000 0.00629 0.00086 0.00715 1.17160 D14 1.19634 -0.00001 0.00206 0.00039 0.00244 1.19878 D15 -1.90281 0.00000 -0.00933 -0.00107 -0.01040 -1.91322 D16 2.23041 -0.00001 -0.00939 -0.00109 -0.01048 2.21993 D17 1.68953 0.00000 -0.00021 -0.00016 -0.00038 1.68914 D18 -1.46786 0.00000 -0.00030 -0.00026 -0.00057 -1.46843 D19 -3.12997 0.00000 -0.00002 0.00000 -0.00002 -3.12999 D20 -0.00416 0.00000 -0.00011 -0.00009 -0.00021 -0.00437 D21 -0.00024 0.00000 -0.00013 0.00001 -0.00012 -0.00036 D22 3.12556 0.00000 -0.00022 -0.00009 -0.00031 3.12526 D23 -2.36238 0.00000 0.00137 0.00029 0.00166 -2.36072 D24 0.79196 0.00000 0.00153 0.00019 0.00172 0.79367 D25 0.76443 0.00000 0.00129 0.00020 0.00149 0.76592 D26 -2.36442 0.00000 0.00145 0.00010 0.00154 -2.36288 D27 0.93641 -0.00001 0.00012 0.00005 0.00020 0.93661 D28 -0.00296 0.00000 -0.00037 0.00005 -0.00033 -0.00329 D29 3.13018 0.00000 -0.00036 0.00019 -0.00016 3.13002 D30 -2.19156 -0.00001 0.00029 -0.00006 0.00026 -2.19130 D31 -3.13093 0.00000 -0.00020 -0.00005 -0.00027 -3.13121 D32 0.00221 0.00000 -0.00019 0.00008 -0.00011 0.00210 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009629 0.001800 NO RMS Displacement 0.003152 0.001200 NO Predicted change in Energy=-1.851736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724892 -0.751222 -0.561271 2 1 0 -3.710246 -1.137083 -0.338332 3 1 0 -2.107880 -1.453946 -1.105648 4 6 0 -2.314186 0.460292 -0.207098 5 1 0 -1.326193 0.845197 -0.431992 6 1 0 -2.929806 1.164958 0.334932 7 6 0 1.070221 1.637706 0.587614 8 1 0 0.684844 1.339164 1.552966 9 1 0 0.960764 2.694285 0.392245 10 6 0 1.636316 0.789308 -0.271426 11 1 0 2.025532 1.127600 -1.236095 12 6 0 1.812661 -0.648525 -0.016363 13 1 0 2.799452 -1.036064 -0.285354 14 6 0 0.865378 -1.441706 0.484623 15 1 0 -0.124372 -1.094797 0.752993 16 1 0 1.007548 -2.498526 0.656470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081440 0.000000 3 H 1.082068 1.804648 0.000000 4 C 1.327361 2.125515 2.124679 0.000000 5 H 2.126411 3.101921 2.520100 1.083908 0.000000 6 H 2.125304 2.522254 3.099918 1.081360 1.806099 7 C 4.629233 5.604436 4.746132 3.670433 2.722218 8 H 4.523938 5.387544 4.761197 3.586701 2.868507 9 H 5.134664 6.085348 5.372902 4.009393 3.054287 10 C 4.634369 5.683413 4.443773 3.964700 2.967383 11 H 5.152853 6.231687 4.875089 4.509688 3.458381 12 C 4.571308 5.553815 4.147998 4.277467 3.500908 13 H 5.538560 6.510698 4.992936 5.328649 4.536694 14 C 3.802723 4.659012 3.371850 3.769045 3.297437 15 H 2.933946 3.748503 2.741867 2.852256 2.571408 16 H 4.297333 5.010064 3.728551 4.531476 4.220377 6 7 8 9 10 6 H 0.000000 7 C 4.035784 0.000000 8 H 3.818331 1.081456 0.000000 9 H 4.180749 1.080050 1.805479 0.000000 10 C 4.621498 1.333488 2.129799 2.127384 0.000000 11 H 5.198547 2.121024 3.101784 2.497944 1.093855 12 C 5.089511 2.478479 2.772305 3.473768 1.470891 13 H 6.168764 3.301721 3.673240 4.213718 2.164501 14 C 4.606574 3.087935 2.984491 4.138121 2.478584 15 H 3.626531 2.986800 2.686811 3.957878 2.774762 16 H 5.387695 4.137280 3.954201 5.199739 3.473643 11 12 13 14 15 11 H 0.000000 12 C 2.165105 0.000000 13 H 2.486826 1.093755 0.000000 14 C 3.302750 1.333217 2.120862 0.000000 15 H 3.676630 2.131470 3.103283 1.082577 0.000000 16 H 4.215079 2.126833 2.497349 1.080099 1.805828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.829981 -0.422211 -0.240419 2 1 0 -3.824196 -0.671344 0.104520 3 1 0 -2.369191 -1.215814 -0.813776 4 6 0 -2.235959 0.738060 0.010172 5 1 0 -1.239480 0.985842 -0.336945 6 1 0 -2.695400 1.533331 0.580957 7 6 0 1.335341 1.499323 0.382153 8 1 0 1.026608 1.284911 1.396184 9 1 0 1.335835 2.554099 0.149871 10 6 0 1.692732 0.557306 -0.491384 11 1 0 2.010230 0.810652 -1.507027 12 6 0 1.717861 -0.881935 -0.188941 13 1 0 2.612963 -1.401151 -0.543210 14 6 0 0.742084 -1.530387 0.447328 15 1 0 -0.161016 -1.051089 0.803216 16 1 0 0.771183 -2.590369 0.652766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3641262 1.6172706 1.2684702 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6940312225 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000030 0.000155 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705863329699E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0034 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 0.000001820 0.000017977 -0.000012253 2 1 -0.000002357 -0.000000083 0.000000800 3 1 0.000003425 0.000016687 0.000015170 4 6 -0.000004166 -0.000018954 -0.000023355 5 1 -0.000002352 -0.000006931 0.000021859 6 1 0.000000150 0.000000593 0.000003297 7 6 0.000005122 -0.000011498 -0.000007677 8 1 0.000000351 0.000004237 -0.000005586 9 1 -0.000006594 0.000002289 -0.000001852 10 6 -0.000002845 0.000008474 0.000007030 11 1 0.000002714 0.000000914 -0.000002212 12 6 0.000009549 0.000009867 -0.000010292 13 1 0.000001002 0.000002444 -0.000002260 14 6 -0.000010009 -0.000037360 0.000017688 15 1 -0.000007442 0.000007961 0.000003505 16 1 0.000011632 0.000003383 -0.000003862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037360 RMS 0.000010545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026997 RMS 0.000007177 Search for a local minimum. Step number 48 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -9.74D-08 DEPred=-1.85D-08 R= 5.26D+00 Trust test= 5.26D+00 RLast= 2.38D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00026 0.00068 0.00096 0.00129 Eigenvalues --- 0.00913 0.01192 0.01576 0.01781 0.02178 Eigenvalues --- 0.02326 0.02474 0.02506 0.02951 0.03365 Eigenvalues --- 0.03763 0.05585 0.08369 0.10178 0.12503 Eigenvalues --- 0.14212 0.14775 0.15337 0.15691 0.16035 Eigenvalues --- 0.16155 0.16313 0.18229 0.27153 0.30213 Eigenvalues --- 0.34226 0.34583 0.34657 0.35192 0.35864 Eigenvalues --- 0.35974 0.36080 0.36727 0.39499 0.62682 Eigenvalues --- 0.69125 0.87201 Eigenvalue 1 is 7.84D-05 Eigenvector: D16 R4 D15 D13 D11 1 -0.40061 -0.39859 -0.39379 0.34838 0.34829 R5 D9 D14 D12 D10 1 -0.29236 -0.17852 0.16976 0.16967 -0.15085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-7.60172232D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19916 0.07691 -0.85233 0.67808 -0.10183 Iteration 1 RMS(Cart)= 0.00121050 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00000 0.00003 0.00000 0.00003 2.04365 R2 2.04481 -0.00001 -0.00006 0.00001 -0.00005 2.04476 R3 2.50835 -0.00003 -0.00002 0.00000 -0.00002 2.50833 R4 6.37187 0.00000 -0.00299 -0.00004 -0.00303 6.36884 R5 5.18138 0.00000 -0.00266 0.00039 -0.00227 5.17911 R6 2.04829 -0.00001 -0.00006 0.00001 -0.00005 2.04824 R7 2.04347 0.00000 0.00003 -0.00001 0.00002 2.04350 R8 5.14425 0.00000 0.00037 -0.00023 0.00013 5.14438 R9 5.42069 0.00000 -0.00010 0.00010 0.00000 5.42070 R10 2.04366 0.00000 -0.00002 0.00000 -0.00002 2.04364 R11 2.04100 0.00000 0.00002 0.00000 0.00003 2.04102 R12 2.51993 -0.00001 -0.00002 0.00000 -0.00002 2.51991 R13 2.06709 0.00000 0.00002 0.00000 0.00003 2.06711 R14 2.77958 0.00000 0.00000 0.00000 0.00000 2.77958 R15 2.06690 0.00000 0.00002 0.00000 0.00001 2.06691 R16 2.51942 0.00002 0.00002 0.00000 0.00002 2.51944 R17 2.04577 0.00001 -0.00003 0.00004 0.00000 2.04578 R18 2.04109 0.00000 0.00002 -0.00001 0.00001 2.04110 A1 1.97311 0.00000 0.00002 -0.00001 0.00000 1.97311 A2 2.15625 0.00000 -0.00005 0.00000 -0.00004 2.15621 A3 2.15382 0.00000 0.00003 0.00001 0.00004 2.15386 A4 1.83711 0.00002 0.00022 -0.00004 0.00019 1.83731 A5 1.55720 0.00001 -0.00004 -0.00010 -0.00014 1.55706 A6 2.15411 0.00000 0.00002 0.00001 0.00004 2.15414 A7 2.15600 0.00000 -0.00003 0.00001 -0.00003 2.15597 A8 1.97308 0.00000 0.00001 -0.00001 -0.00001 1.97307 A9 2.54648 0.00002 0.00071 0.00032 0.00105 2.54753 A10 2.16110 0.00002 0.00067 0.00032 0.00099 2.16209 A11 1.69898 -0.00001 -0.00027 -0.00010 -0.00037 1.69861 A12 1.51798 0.00000 0.00047 -0.00007 0.00040 1.51838 A13 1.97731 0.00000 -0.00003 -0.00001 -0.00004 1.97727 A14 2.15399 0.00000 0.00005 0.00001 0.00005 2.15404 A15 2.15183 0.00000 -0.00001 0.00000 -0.00001 2.15182 A16 2.12048 0.00000 -0.00003 0.00001 -0.00002 2.12046 A17 2.16653 0.00000 0.00004 0.00001 0.00005 2.16657 A18 1.99608 0.00000 -0.00001 -0.00002 -0.00003 1.99606 A19 1.99531 0.00000 -0.00005 -0.00001 -0.00006 1.99525 A20 2.16705 0.00000 0.00006 -0.00001 0.00006 2.16710 A21 2.12076 0.00000 -0.00001 0.00002 0.00000 2.12076 A22 2.03920 -0.00002 -0.00037 -0.00032 -0.00068 2.03852 A23 1.75947 0.00002 0.00040 0.00013 0.00053 1.76000 A24 2.15569 0.00000 -0.00001 -0.00002 -0.00004 2.15564 A25 2.15122 0.00000 -0.00010 -0.00003 -0.00013 2.15109 A26 1.97625 0.00001 0.00012 0.00005 0.00017 1.97642 D1 -2.31981 0.00000 0.00102 0.00006 0.00108 -2.31873 D2 -2.24094 0.00000 0.00070 0.00003 0.00075 -2.24019 D3 0.82433 0.00000 0.00096 0.00005 0.00101 0.82534 D4 0.90320 0.00000 0.00064 0.00002 0.00068 0.90388 D5 -3.14110 0.00000 0.00005 0.00000 0.00005 -3.14105 D6 0.00029 0.00000 0.00008 0.00000 0.00008 0.00037 D7 -0.00232 0.00000 0.00011 0.00001 0.00013 -0.00219 D8 3.13908 0.00000 0.00014 0.00001 0.00015 3.13923 D9 -1.67439 0.00000 -0.00156 -0.00042 -0.00199 -1.67637 D10 2.23090 0.00000 -0.00152 -0.00024 -0.00176 2.22914 D11 -1.97017 0.00000 0.00240 0.00013 0.00252 -1.96765 D12 -1.94299 0.00000 0.00082 -0.00003 0.00079 -1.94220 D13 1.17160 0.00000 0.00237 0.00013 0.00249 1.17409 D14 1.19878 0.00000 0.00079 -0.00003 0.00076 1.19954 D15 -1.91322 0.00000 -0.00345 -0.00038 -0.00383 -1.91705 D16 2.21993 0.00000 -0.00349 -0.00037 -0.00385 2.21607 D17 1.68914 0.00000 -0.00002 -0.00013 -0.00016 1.68899 D18 -1.46843 0.00000 -0.00009 -0.00013 -0.00022 -1.46865 D19 -3.12999 0.00000 0.00002 0.00002 0.00003 -3.12995 D20 -0.00437 0.00000 -0.00005 0.00002 -0.00003 -0.00440 D21 -0.00036 0.00000 -0.00001 0.00004 0.00003 -0.00033 D22 3.12526 0.00000 -0.00008 0.00004 -0.00004 3.12522 D23 -2.36072 0.00000 0.00060 0.00010 0.00070 -2.36002 D24 0.79367 0.00000 0.00065 0.00011 0.00077 0.79444 D25 0.76592 0.00000 0.00054 0.00010 0.00064 0.76656 D26 -2.36288 0.00000 0.00059 0.00012 0.00070 -2.36217 D27 0.93661 0.00000 -0.00021 0.00016 -0.00004 0.93657 D28 -0.00329 0.00000 -0.00015 0.00001 -0.00015 -0.00344 D29 3.13002 0.00000 -0.00008 -0.00004 -0.00012 3.12990 D30 -2.19130 0.00000 -0.00016 0.00018 0.00003 -2.19127 D31 -3.13121 0.00000 -0.00009 0.00003 -0.00007 -3.13128 D32 0.00210 0.00000 -0.00003 -0.00002 -0.00005 0.00205 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003529 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-1.779909D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723862 -0.751153 -0.561801 2 1 0 -3.708837 -1.138329 -0.339391 3 1 0 -2.106012 -1.452623 -1.106789 4 6 0 -2.314570 0.460425 -0.206253 5 1 0 -1.327030 0.846729 -0.430611 6 1 0 -2.931061 1.163766 0.336532 7 6 0 1.070669 1.637917 0.587187 8 1 0 0.685654 1.339975 1.552859 9 1 0 0.961450 2.694455 0.391395 10 6 0 1.636084 0.788976 -0.271746 11 1 0 2.024966 1.126754 -1.236746 12 6 0 1.812176 -0.648799 -0.016182 13 1 0 2.798980 -1.036512 -0.284897 14 6 0 0.864709 -1.441760 0.484833 15 1 0 -0.125022 -1.094623 0.752985 16 1 0 1.006849 -2.498555 0.656887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.082040 1.804640 0.000000 4 C 1.327350 2.125493 2.124668 0.000000 5 H 2.126400 3.101899 2.520129 1.083883 0.000000 6 H 2.125288 2.522191 3.099899 1.081372 1.806083 7 C 4.628855 5.604441 4.744712 3.670950 2.722288 8 H 4.524313 5.388334 4.760854 3.587399 2.868509 9 H 5.134426 6.085709 5.371419 4.010035 3.054002 10 C 4.633062 5.682187 4.441323 3.964833 2.967932 11 H 5.151064 6.229954 4.871863 4.509710 3.458923 12 C 4.569882 5.552088 4.145812 4.277446 3.501853 13 H 5.537138 6.508842 4.990752 5.328734 4.537818 14 C 3.801345 4.657116 3.370247 3.768783 3.298324 15 H 2.932678 3.746855 2.740665 2.851742 2.571881 16 H 4.296141 5.008042 3.727524 4.531270 4.221442 6 7 8 9 10 6 H 0.000000 7 C 4.037510 0.000000 8 H 3.819834 1.081447 0.000000 9 H 4.183021 1.080063 1.805458 0.000000 10 C 4.622692 1.333477 2.129812 2.127378 0.000000 11 H 5.199882 2.121015 3.101792 2.497918 1.093868 12 C 5.090000 2.478499 2.772393 3.473788 1.470890 13 H 6.169342 3.301540 3.673035 4.213550 2.164465 14 C 4.606368 3.088253 2.985095 4.138402 2.478632 15 H 3.625963 2.987296 2.687799 3.958318 2.774800 16 H 5.387241 4.137551 3.954775 5.199991 3.473638 11 12 13 14 15 11 H 0.000000 12 C 2.165096 0.000000 13 H 2.486933 1.093761 0.000000 14 C 3.302619 1.333228 2.120876 0.000000 15 H 3.676410 2.131458 3.103283 1.082579 0.000000 16 H 4.214887 2.126775 2.497251 1.080103 1.805933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.828990 -0.422169 -0.241136 2 1 0 -3.823069 -0.672637 0.103271 3 1 0 -2.367300 -1.214672 -0.815238 4 6 0 -2.236167 0.738370 0.010985 5 1 0 -1.239883 0.987581 -0.335590 6 1 0 -2.696532 1.532480 0.582666 7 6 0 1.335838 1.499435 0.381709 8 1 0 1.027537 1.285593 1.395982 9 1 0 1.336558 2.554127 0.148984 10 6 0 1.692495 0.556960 -0.491616 11 1 0 2.009599 0.809817 -1.507517 12 6 0 1.717378 -0.882176 -0.188652 13 1 0 2.612494 -1.401588 -0.542615 14 6 0 0.741410 -1.530353 0.447628 15 1 0 -0.161660 -1.050806 0.803263 16 1 0 0.770464 -2.590300 0.653273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3634539 1.6177131 1.2687421 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6963204012 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000007 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705863075507E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 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 -0.000016643 0.000008626 -0.000003917 2 1 0.000002415 -0.000000611 -0.000000815 3 1 0.000010287 0.000010059 0.000004058 4 6 -0.000011848 -0.000003421 -0.000012509 5 1 0.000009465 -0.000005154 0.000019901 6 1 0.000001843 0.000000174 -0.000001785 7 6 -0.000000628 0.000000899 -0.000004343 8 1 -0.000000376 -0.000001259 -0.000004069 9 1 -0.000005902 -0.000002635 -0.000001735 10 6 0.000003298 0.000006709 0.000002257 11 1 -0.000000309 -0.000001969 0.000000501 12 6 0.000001825 0.000002047 -0.000010714 13 1 -0.000000781 0.000000941 -0.000001571 14 6 0.000013297 -0.000019336 0.000010012 15 1 -0.000006223 0.000000070 0.000003212 16 1 0.000000279 0.000004858 0.000001517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019901 RMS 0.000007108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017026 RMS 0.000005479 Search for a local minimum. Step number 49 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -2.54D-08 DEPred=-1.78D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.56D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00024 0.00067 0.00091 0.00133 Eigenvalues --- 0.00829 0.01116 0.01586 0.01782 0.02106 Eigenvalues --- 0.02331 0.02450 0.02535 0.02923 0.03294 Eigenvalues --- 0.04088 0.04955 0.07425 0.09815 0.11645 Eigenvalues --- 0.14012 0.15206 0.15485 0.15735 0.16041 Eigenvalues --- 0.16196 0.16637 0.17947 0.26642 0.31595 Eigenvalues --- 0.34479 0.34602 0.34764 0.35317 0.35869 Eigenvalues --- 0.36064 0.36164 0.36796 0.39704 0.62731 Eigenvalues --- 0.69039 0.84410 Eigenvalue 1 is 6.49D-05 Eigenvector: D16 D15 R4 D11 D13 1 -0.40946 -0.40403 -0.39415 0.34362 0.34336 R5 D9 D10 D12 D14 1 -0.23965 -0.21211 -0.16961 0.16104 0.16078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.23962931D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.28295 -1.25043 -0.29487 0.63650 -0.37415 Iteration 1 RMS(Cart)= 0.00109008 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04365 0.00000 0.00002 0.00000 0.00002 2.04367 R2 2.04476 0.00001 -0.00004 0.00000 -0.00004 2.04472 R3 2.50833 -0.00001 -0.00002 0.00000 -0.00002 2.50831 R4 6.36884 0.00000 -0.00172 -0.00007 -0.00180 6.36704 R5 5.17911 0.00000 -0.00160 0.00026 -0.00133 5.17777 R6 2.04824 0.00000 -0.00003 0.00000 -0.00003 2.04821 R7 2.04350 0.00000 0.00002 0.00000 0.00002 2.04351 R8 5.14438 -0.00001 -0.00017 -0.00028 -0.00045 5.14393 R9 5.42070 0.00000 -0.00018 -0.00026 -0.00045 5.42025 R10 2.04364 0.00000 -0.00002 0.00000 -0.00002 2.04362 R11 2.04102 0.00000 0.00002 0.00000 0.00002 2.04105 R12 2.51991 0.00000 -0.00002 0.00000 -0.00002 2.51988 R13 2.06711 0.00000 0.00003 0.00000 0.00002 2.06713 R14 2.77958 0.00000 0.00000 0.00001 0.00001 2.77959 R15 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R16 2.51944 0.00001 0.00002 0.00000 0.00002 2.51946 R17 2.04578 0.00001 0.00001 0.00000 0.00001 2.04579 R18 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A1 1.97311 0.00000 0.00000 0.00001 0.00000 1.97312 A2 2.15621 0.00000 -0.00004 0.00001 -0.00002 2.15619 A3 2.15386 -0.00001 0.00004 -0.00002 0.00002 2.15388 A4 1.83731 0.00002 0.00021 0.00002 0.00023 1.83753 A5 1.55706 0.00002 0.00004 -0.00003 0.00001 1.55707 A6 2.15414 -0.00001 0.00004 -0.00002 0.00002 2.15416 A7 2.15597 0.00000 -0.00002 0.00001 -0.00001 2.15596 A8 1.97307 0.00000 -0.00002 0.00001 -0.00001 1.97306 A9 2.54753 0.00002 0.00086 0.00048 0.00133 2.54886 A10 2.16209 0.00002 0.00081 0.00045 0.00126 2.16335 A11 1.69861 -0.00001 -0.00035 -0.00005 -0.00040 1.69821 A12 1.51838 0.00000 0.00032 0.00006 0.00038 1.51876 A13 1.97727 0.00000 -0.00004 0.00000 -0.00004 1.97723 A14 2.15404 0.00000 0.00005 0.00000 0.00005 2.15409 A15 2.15182 0.00000 -0.00001 0.00000 -0.00001 2.15181 A16 2.12046 0.00000 -0.00001 0.00000 -0.00001 2.12045 A17 2.16657 0.00000 0.00005 0.00000 0.00005 2.16662 A18 1.99606 0.00000 -0.00004 0.00000 -0.00004 1.99602 A19 1.99525 0.00000 -0.00006 0.00000 -0.00006 1.99519 A20 2.16710 0.00000 0.00006 0.00000 0.00005 2.16716 A21 2.12076 0.00000 0.00000 0.00000 0.00001 2.12077 A22 2.03852 -0.00002 -0.00046 -0.00031 -0.00077 2.03775 A23 1.76000 0.00001 0.00054 0.00018 0.00072 1.76072 A24 2.15564 0.00000 -0.00007 -0.00001 -0.00007 2.15558 A25 2.15109 0.00000 -0.00012 0.00000 -0.00012 2.15097 A26 1.97642 0.00000 0.00018 0.00000 0.00019 1.97661 D1 -2.31873 0.00000 0.00062 0.00006 0.00068 -2.31805 D2 -2.24019 0.00000 0.00042 0.00000 0.00042 -2.23978 D3 0.82534 0.00000 0.00056 0.00005 0.00062 0.82596 D4 0.90388 0.00000 0.00036 0.00000 0.00035 0.90423 D5 -3.14105 0.00000 0.00006 -0.00001 0.00004 -3.14101 D6 0.00037 0.00000 0.00008 -0.00001 0.00007 0.00045 D7 -0.00219 0.00000 0.00012 0.00000 0.00011 -0.00208 D8 3.13923 0.00000 0.00014 0.00000 0.00014 3.13937 D9 -1.67637 0.00000 -0.00115 -0.00051 -0.00166 -1.67803 D10 2.22914 0.00000 -0.00111 -0.00043 -0.00155 2.22759 D11 -1.96765 0.00000 0.00164 0.00017 0.00181 -1.96584 D12 -1.94220 0.00000 0.00048 -0.00003 0.00045 -1.94175 D13 1.17409 0.00000 0.00162 0.00017 0.00179 1.17588 D14 1.19954 0.00000 0.00046 -0.00003 0.00042 1.19996 D15 -1.91705 0.00000 -0.00255 -0.00047 -0.00302 -1.92007 D16 2.21607 0.00000 -0.00257 -0.00048 -0.00305 2.21302 D17 1.68899 0.00000 -0.00016 -0.00003 -0.00018 1.68880 D18 -1.46865 0.00000 -0.00023 -0.00003 -0.00026 -1.46891 D19 -3.12995 0.00000 0.00004 0.00001 0.00005 -3.12990 D20 -0.00440 0.00000 -0.00003 0.00000 -0.00003 -0.00443 D21 -0.00033 0.00000 0.00005 -0.00001 0.00004 -0.00029 D22 3.12522 0.00000 -0.00002 -0.00002 -0.00003 3.12518 D23 -2.36002 0.00000 0.00065 0.00012 0.00077 -2.35925 D24 0.79444 0.00000 0.00070 0.00010 0.00080 0.79524 D25 0.76656 0.00000 0.00058 0.00011 0.00069 0.76725 D26 -2.36217 0.00000 0.00063 0.00010 0.00073 -2.36145 D27 0.93657 0.00000 -0.00028 0.00008 -0.00020 0.93637 D28 -0.00344 0.00000 -0.00012 0.00001 -0.00011 -0.00354 D29 3.12990 0.00000 -0.00008 0.00002 -0.00006 3.12984 D30 -2.19127 0.00000 -0.00023 0.00007 -0.00016 -2.19144 D31 -3.13128 0.00000 -0.00006 -0.00001 -0.00007 -3.13135 D32 0.00205 0.00000 -0.00003 0.00000 -0.00003 0.00203 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003041 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-1.722347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723124 -0.750943 -0.562420 2 1 0 -3.707878 -1.139140 -0.340763 3 1 0 -2.104531 -1.451332 -1.107912 4 6 0 -2.314929 0.460560 -0.205389 5 1 0 -1.327658 0.847931 -0.429002 6 1 0 -2.932160 1.162775 0.338029 7 6 0 1.070989 1.638067 0.586742 8 1 0 0.686469 1.340704 1.552779 9 1 0 0.961830 2.694539 0.390493 10 6 0 1.635778 0.788632 -0.272096 11 1 0 2.024205 1.125902 -1.237470 12 6 0 1.811854 -0.649051 -0.015985 13 1 0 2.798729 -1.036787 -0.284432 14 6 0 0.864347 -1.441913 0.485139 15 1 0 -0.125411 -1.094663 0.753070 16 1 0 1.006631 -2.498640 0.657481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.082018 1.804634 0.000000 4 C 1.327341 2.125482 2.124652 0.000000 5 H 2.126387 3.101883 2.520131 1.083864 0.000000 6 H 2.125282 2.522163 3.099882 1.081380 1.806070 7 C 4.628525 5.604526 4.743434 3.671299 2.722051 8 H 4.524862 5.389380 4.760717 3.588063 2.868273 9 H 5.134032 6.085886 5.369919 4.010348 3.053407 10 C 4.631912 5.681169 4.439137 3.964866 2.968180 11 H 5.149308 6.228264 4.868817 4.509540 3.459173 12 C 4.568917 5.550956 4.144157 4.277552 3.502582 13 H 5.536230 6.507656 4.989181 5.328958 4.538737 14 C 3.800627 4.656074 3.369293 3.768823 3.299079 15 H 2.932025 3.746000 2.739960 2.851552 2.572229 16 H 4.295775 5.007128 3.727304 4.531465 4.222427 6 7 8 9 10 6 H 0.000000 7 C 4.038931 0.000000 8 H 3.821223 1.081438 0.000000 9 H 4.184759 1.080075 1.805437 0.000000 10 C 4.623666 1.333465 2.129822 2.127372 0.000000 11 H 5.200876 2.121010 3.101801 2.497904 1.093880 12 C 5.090551 2.478522 2.772479 3.473811 1.470894 13 H 6.169977 3.301344 3.672799 4.213374 2.164431 14 C 4.606463 3.088576 2.985708 4.138683 2.478677 15 H 3.625758 2.987784 2.688810 3.958738 2.774806 16 H 5.387215 4.137813 3.955329 5.200231 3.473629 11 12 13 14 15 11 H 0.000000 12 C 2.165081 0.000000 13 H 2.487045 1.093766 0.000000 14 C 3.302473 1.333239 2.120896 0.000000 15 H 3.676140 2.131434 3.103281 1.082585 0.000000 16 H 4.214689 2.126716 2.497164 1.080102 1.806048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.828239 -0.422246 -0.241865 2 1 0 -3.822295 -0.673861 0.101807 3 1 0 -2.365681 -1.213737 -0.816622 4 6 0 -2.236425 0.738442 0.011892 5 1 0 -1.240208 0.988853 -0.333952 6 1 0 -2.697647 1.531500 0.584358 7 6 0 1.336050 1.499635 0.381282 8 1 0 1.028359 1.286258 1.395829 9 1 0 1.336695 2.554246 0.148135 10 6 0 1.692109 0.556807 -0.491888 11 1 0 2.008646 0.809264 -1.508080 12 6 0 1.717150 -0.882226 -0.188432 13 1 0 2.612401 -1.401585 -0.542150 14 6 0 0.741211 -1.530386 0.447930 15 1 0 -0.161932 -1.050808 0.803355 16 1 0 0.770521 -2.590280 0.653806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3627028 1.6180113 1.2689274 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6974278681 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000005 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705862670876E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0034 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 -0.000030360 0.000001396 0.000003356 2 1 0.000006243 -0.000000329 -0.000001853 3 1 0.000015433 0.000004068 -0.000005502 4 6 -0.000017056 0.000008310 -0.000003690 5 1 0.000018190 -0.000003530 0.000018297 6 1 0.000002304 -0.000000306 -0.000006131 7 6 -0.000006073 0.000012222 -0.000000499 8 1 -0.000001414 -0.000006430 -0.000002423 9 1 -0.000004942 -0.000006840 -0.000001772 10 6 0.000010932 0.000002252 -0.000004105 11 1 -0.000003868 -0.000003653 0.000002663 12 6 -0.000004494 -0.000002979 -0.000009076 13 1 -0.000002869 -0.000000864 -0.000001127 14 6 0.000034035 0.000002707 0.000002672 15 1 -0.000004351 -0.000010091 0.000002995 16 1 -0.000011709 0.000004068 0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034035 RMS 0.000009640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017145 RMS 0.000006138 Search for a local minimum. Step number 50 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -4.05D-08 DEPred=-1.72D-08 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.66D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00025 0.00067 0.00075 0.00134 Eigenvalues --- 0.00472 0.01022 0.01596 0.01790 0.01974 Eigenvalues --- 0.02323 0.02416 0.02590 0.02764 0.03111 Eigenvalues --- 0.03722 0.05186 0.06906 0.09575 0.11310 Eigenvalues --- 0.13912 0.15285 0.15716 0.15817 0.16041 Eigenvalues --- 0.16192 0.17533 0.18193 0.26390 0.32561 Eigenvalues --- 0.34576 0.34690 0.34946 0.35665 0.35890 Eigenvalues --- 0.36075 0.36325 0.37033 0.40900 0.62842 Eigenvalues --- 0.70792 0.87985 Eigenvalue 1 is 6.02D-05 Eigenvector: D16 D15 R4 D11 D13 1 -0.41725 -0.41179 -0.38605 0.34074 0.34070 R5 D9 D10 D12 D14 1 -0.23194 -0.22055 -0.17846 0.15460 0.15456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-9.10056330D-09. DidBck=F Rises=F RFO-DIIS coefs: 4.89477 -5.29124 1.30611 0.13838 -0.04802 Iteration 1 RMS(Cart)= 0.00327782 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 -0.00001 0.00004 0.00000 0.00004 2.04371 R2 2.04472 0.00002 -0.00008 0.00000 -0.00008 2.04463 R3 2.50831 0.00000 -0.00003 0.00000 -0.00004 2.50827 R4 6.36704 0.00001 -0.00306 -0.00015 -0.00321 6.36383 R5 5.17777 0.00000 -0.00172 -0.00002 -0.00173 5.17604 R6 2.04821 0.00001 -0.00006 0.00000 -0.00006 2.04814 R7 2.04351 0.00000 0.00002 0.00000 0.00003 2.04354 R8 5.14393 -0.00001 -0.00180 -0.00062 -0.00242 5.14151 R9 5.42025 0.00000 -0.00149 -0.00151 -0.00300 5.41725 R10 2.04362 0.00000 -0.00004 0.00001 -0.00003 2.04359 R11 2.04105 -0.00001 0.00005 0.00000 0.00005 2.04109 R12 2.51988 0.00001 -0.00005 0.00000 -0.00005 2.51983 R13 2.06713 0.00000 0.00005 0.00000 0.00005 2.06719 R14 2.77959 0.00000 0.00002 -0.00001 0.00001 2.77960 R15 2.06692 0.00000 0.00002 0.00000 0.00002 2.06694 R16 2.51946 0.00000 0.00004 -0.00001 0.00004 2.51949 R17 2.04579 0.00001 0.00004 -0.00002 0.00002 2.04581 R18 2.04110 0.00000 -0.00002 0.00001 -0.00001 2.04108 A1 1.97312 0.00000 0.00001 -0.00001 0.00001 1.97312 A2 2.15619 0.00001 -0.00002 -0.00002 -0.00003 2.15615 A3 2.15388 -0.00001 0.00001 0.00003 0.00003 2.15391 A4 1.83753 0.00002 0.00054 0.00022 0.00076 1.83829 A5 1.55707 0.00002 0.00007 0.00017 0.00024 1.55731 A6 2.15416 -0.00001 0.00001 0.00004 0.00004 2.15420 A7 2.15596 0.00001 0.00001 -0.00002 -0.00001 2.15595 A8 1.97306 0.00000 -0.00002 -0.00001 -0.00003 1.97304 A9 2.54886 0.00001 0.00377 0.00126 0.00502 2.55388 A10 2.16335 0.00001 0.00357 0.00114 0.00471 2.16806 A11 1.69821 -0.00001 -0.00101 -0.00018 -0.00117 1.69704 A12 1.51876 0.00000 0.00084 0.00060 0.00143 1.52019 A13 1.97723 0.00000 -0.00009 0.00000 -0.00009 1.97714 A14 2.15409 0.00000 0.00011 0.00000 0.00011 2.15420 A15 2.15181 0.00000 -0.00002 0.00000 -0.00002 2.15179 A16 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A17 2.16662 0.00000 0.00011 -0.00001 0.00009 2.16671 A18 1.99602 0.00000 -0.00011 0.00002 -0.00010 1.99592 A19 1.99519 0.00000 -0.00014 0.00001 -0.00013 1.99506 A20 2.16716 0.00000 0.00010 0.00000 0.00009 2.16724 A21 2.12077 0.00000 0.00004 0.00000 0.00004 2.12081 A22 2.03775 -0.00001 -0.00224 -0.00032 -0.00257 2.03518 A23 1.76072 0.00000 0.00200 0.00025 0.00225 1.76297 A24 2.15558 0.00001 -0.00019 0.00001 -0.00018 2.15540 A25 2.15097 0.00001 -0.00027 0.00001 -0.00025 2.15072 A26 1.97661 -0.00001 0.00046 -0.00003 0.00044 1.97704 D1 -2.31805 0.00000 0.00126 -0.00008 0.00118 -2.31687 D2 -2.23978 0.00000 0.00068 -0.00022 0.00046 -2.23932 D3 0.82596 0.00000 0.00112 -0.00007 0.00104 0.82700 D4 0.90423 0.00000 0.00054 -0.00021 0.00032 0.90455 D5 -3.14101 0.00000 0.00009 0.00003 0.00010 -3.14090 D6 0.00045 0.00000 0.00015 -0.00001 0.00014 0.00059 D7 -0.00208 0.00000 0.00024 0.00002 0.00026 -0.00182 D8 3.13937 0.00000 0.00031 -0.00002 0.00029 3.13966 D9 -1.67803 -0.00001 -0.00407 -0.00079 -0.00486 -1.68289 D10 2.22759 -0.00001 -0.00376 -0.00078 -0.00454 2.22306 D11 -1.96584 0.00000 0.00368 0.00079 0.00448 -1.96136 D12 -1.94175 0.00000 0.00070 0.00019 0.00088 -1.94087 D13 1.17588 0.00000 0.00362 0.00082 0.00445 1.18033 D14 1.19996 0.00001 0.00064 0.00022 0.00085 1.20082 D15 -1.92007 0.00000 -0.00666 -0.00133 -0.00799 -1.92806 D16 2.21302 0.00001 -0.00672 -0.00139 -0.00811 2.20491 D17 1.68880 -0.00001 -0.00053 0.00019 -0.00033 1.68847 D18 -1.46891 0.00000 -0.00072 0.00023 -0.00048 -1.46939 D19 -3.12990 0.00000 0.00014 0.00000 0.00014 -3.12976 D20 -0.00443 0.00000 -0.00005 0.00005 0.00000 -0.00443 D21 -0.00029 0.00000 0.00013 0.00001 0.00014 -0.00015 D22 3.12518 0.00000 -0.00006 0.00005 -0.00001 3.12518 D23 -2.35925 0.00000 0.00189 0.00003 0.00192 -2.35733 D24 0.79524 0.00000 0.00194 0.00008 0.00202 0.79725 D25 0.76725 0.00000 0.00171 0.00007 0.00179 0.76904 D26 -2.36145 0.00000 0.00176 0.00012 0.00188 -2.35956 D27 0.93637 0.00000 -0.00041 -0.00011 -0.00053 0.93584 D28 -0.00354 0.00000 -0.00019 -0.00004 -0.00024 -0.00378 D29 3.12984 0.00000 -0.00008 -0.00007 -0.00016 3.12968 D30 -2.19144 0.00000 -0.00036 -0.00006 -0.00043 -2.19187 D31 -3.13135 0.00000 -0.00014 0.00000 -0.00014 -3.13149 D32 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00197 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010859 0.001800 NO RMS Displacement 0.003288 0.001200 NO Predicted change in Energy=-4.300792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721433 -0.750106 -0.564534 2 1 0 -3.705822 -1.140943 -0.345819 3 1 0 -2.100632 -1.447410 -1.111379 4 6 0 -2.316135 0.460879 -0.202550 5 1 0 -1.329324 0.850983 -0.423256 6 1 0 -2.935551 1.159931 0.342487 7 6 0 1.071819 1.638390 0.585252 8 1 0 0.688844 1.342651 1.552383 9 1 0 0.962558 2.694615 0.387602 10 6 0 1.634972 0.787582 -0.273261 11 1 0 2.021967 1.123372 -1.239757 12 6 0 1.811245 -0.649778 -0.015439 13 1 0 2.798280 -1.037534 -0.283308 14 6 0 0.863811 -1.442337 0.486353 15 1 0 -0.126000 -1.094821 0.753793 16 1 0 1.006544 -2.498833 0.659696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081486 0.000000 3 H 1.081973 1.804616 0.000000 4 C 1.327322 2.125462 2.124612 0.000000 5 H 2.126361 3.101855 2.520127 1.083830 0.000000 6 H 2.125270 2.522122 3.099846 1.081395 1.806039 7 C 4.627708 5.605126 4.739743 3.672246 2.720769 8 H 4.526694 5.393004 4.760383 3.589876 2.866686 9 H 5.132685 6.086311 5.365301 4.010946 3.051097 10 C 4.628994 5.678781 4.433099 3.965221 2.968766 11 H 5.144482 6.223650 4.860167 4.509304 3.460062 12 C 4.566918 5.548732 4.140058 4.278298 3.504536 13 H 5.534342 6.505225 4.985283 5.330010 4.541278 14 C 3.799674 4.654556 3.367595 3.769465 3.300992 15 H 2.931397 3.745184 2.739043 2.851575 2.572856 16 H 4.295881 5.006128 3.727833 4.532499 4.224965 6 7 8 9 10 6 H 0.000000 7 C 4.043127 0.000000 8 H 3.825373 1.081422 0.000000 9 H 4.189576 1.080099 1.805392 0.000000 10 C 4.626821 1.333439 2.129844 2.127359 0.000000 11 H 5.204020 2.121010 3.101830 2.497889 1.093908 12 C 5.092665 2.478567 2.772657 3.473856 1.470900 13 H 6.172301 3.300854 3.672161 4.212948 2.164356 14 C 4.607347 3.089324 2.987171 4.139308 2.478758 15 H 3.625832 2.988915 2.691280 3.959656 2.774761 16 H 5.387698 4.138407 3.956618 5.200757 3.473594 11 12 13 14 15 11 H 0.000000 12 C 2.165044 0.000000 13 H 2.487362 1.093777 0.000000 14 C 3.302067 1.333258 2.120947 0.000000 15 H 3.675375 2.131360 3.103268 1.082597 0.000000 16 H 4.214187 2.126583 2.496992 1.080094 1.806311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.826462 -0.422679 -0.244257 2 1 0 -3.820718 -0.677489 0.096536 3 1 0 -2.361193 -1.211175 -0.820854 4 6 0 -2.237460 0.738217 0.014931 5 1 0 -1.241129 0.991926 -0.328064 6 1 0 -2.701352 1.528210 0.589501 7 6 0 1.336244 1.500323 0.379938 8 1 0 1.030475 1.288127 1.395296 9 1 0 1.336200 2.554691 0.145580 10 6 0 1.690924 0.556621 -0.492810 11 1 0 2.005651 0.808029 -1.509852 12 6 0 1.716940 -0.882095 -0.187905 13 1 0 2.612613 -1.401080 -0.541137 14 6 0 0.741430 -1.530411 0.448996 15 1 0 -0.161973 -1.050978 0.803993 16 1 0 0.771728 -2.590119 0.655649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3606286 1.6184914 1.2692780 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6981636427 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000026 -0.000127 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705861200787E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0034 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 -0.000056886 -0.000015218 0.000017830 2 1 0.000013076 0.000000587 -0.000003355 3 1 0.000026373 -0.000008273 -0.000025144 4 6 -0.000026012 0.000034690 0.000013950 5 1 0.000034535 -0.000001597 0.000014327 6 1 0.000002235 -0.000001373 -0.000014282 7 6 -0.000018100 0.000036347 0.000008667 8 1 -0.000003441 -0.000017443 -0.000000399 9 1 -0.000001312 -0.000014917 -0.000001258 10 6 0.000027065 -0.000006010 -0.000018611 11 1 -0.000012456 -0.000006609 0.000007772 12 6 -0.000014294 -0.000012709 -0.000006691 13 1 -0.000007065 -0.000005386 0.000000311 14 6 0.000076799 0.000052422 -0.000014190 15 1 -0.000001975 -0.000034553 0.000003645 16 1 -0.000038543 0.000000043 0.000017427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076799 RMS 0.000022835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042822 RMS 0.000011938 Search for a local minimum. Step number 51 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.47D-07 DEPred=-4.30D-08 R= 3.42D+00 Trust test= 3.42D+00 RLast= 1.80D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00024 0.00050 0.00070 0.00134 Eigenvalues --- 0.00273 0.01008 0.01588 0.01777 0.01897 Eigenvalues --- 0.02311 0.02389 0.02597 0.02690 0.03098 Eigenvalues --- 0.03615 0.05328 0.06974 0.09507 0.11242 Eigenvalues --- 0.13888 0.15277 0.15681 0.15863 0.16041 Eigenvalues --- 0.16201 0.17407 0.20548 0.26544 0.32724 Eigenvalues --- 0.34578 0.34694 0.35009 0.35766 0.35909 Eigenvalues --- 0.36032 0.36333 0.37671 0.42750 0.62832 Eigenvalues --- 0.72173 0.94197 Eigenvalue 1 is 5.58D-05 Eigenvector: D16 D15 R4 D11 D13 1 -0.43017 -0.42438 -0.36506 0.33674 0.33631 D9 R5 D10 D12 D14 1 -0.23565 -0.21055 -0.19408 0.14424 0.14381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.88063361D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.69505 0.00000 -4.86994 3.44209 -0.26720 Iteration 1 RMS(Cart)= 0.00617518 RMS(Int)= 0.00004872 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04371 -0.00001 0.00003 0.00000 0.00003 2.04374 R2 2.04463 0.00004 -0.00008 0.00002 -0.00006 2.04457 R3 2.50827 0.00002 -0.00003 -0.00001 -0.00004 2.50823 R4 6.36383 0.00001 -0.00127 -0.00144 -0.00271 6.36112 R5 5.17604 0.00001 0.00025 0.00079 0.00105 5.17709 R6 2.04814 0.00002 -0.00004 0.00000 -0.00005 2.04809 R7 2.04354 -0.00001 0.00002 0.00000 0.00002 2.04356 R8 5.14151 -0.00001 -0.00500 -0.00043 -0.00544 5.13607 R9 5.41725 -0.00001 -0.00572 -0.00151 -0.00722 5.41003 R10 2.04359 0.00001 -0.00003 0.00000 -0.00003 2.04356 R11 2.04109 -0.00001 0.00005 0.00000 0.00005 2.04114 R12 2.51983 0.00002 -0.00007 0.00001 -0.00006 2.51978 R13 2.06719 -0.00001 0.00006 0.00000 0.00006 2.06725 R14 2.77960 0.00000 0.00003 -0.00001 0.00002 2.77962 R15 2.06694 0.00000 0.00003 -0.00001 0.00001 2.06695 R16 2.51949 -0.00003 0.00004 0.00000 0.00004 2.51954 R17 2.04581 0.00000 0.00003 0.00001 0.00004 2.04585 R18 2.04108 0.00000 -0.00004 0.00001 -0.00003 2.04105 A1 1.97312 0.00000 0.00001 0.00000 0.00002 1.97314 A2 2.15615 0.00001 0.00001 -0.00003 0.00000 2.15615 A3 2.15391 -0.00001 -0.00002 0.00003 -0.00002 2.15389 A4 1.83829 0.00002 0.00119 0.00010 0.00128 1.83957 A5 1.55731 0.00002 0.00073 -0.00031 0.00041 1.55772 A6 2.15420 -0.00002 0.00001 0.00001 -0.00002 2.15418 A7 2.15595 0.00001 0.00003 -0.00002 0.00003 2.15598 A8 1.97304 0.00001 -0.00004 0.00001 -0.00001 1.97303 A9 2.55388 0.00001 0.00801 0.00260 0.01059 2.56447 A10 2.16806 0.00001 0.00749 0.00246 0.00995 2.17801 A11 1.69704 -0.00001 -0.00168 -0.00024 -0.00190 1.69514 A12 1.52019 0.00000 0.00206 0.00070 0.00273 1.52291 A13 1.97714 0.00001 -0.00010 0.00002 -0.00008 1.97706 A14 2.15420 -0.00001 0.00012 -0.00001 0.00009 2.15429 A15 2.15179 0.00000 -0.00001 -0.00001 -0.00001 2.15178 A16 2.12045 0.00000 0.00003 -0.00001 0.00002 2.12048 A17 2.16671 0.00000 0.00012 -0.00003 0.00008 2.16679 A18 1.99592 0.00000 -0.00015 0.00004 -0.00011 1.99581 A19 1.99506 0.00001 -0.00018 0.00004 -0.00013 1.99493 A20 2.16724 0.00000 0.00010 -0.00003 0.00004 2.16729 A21 2.12081 -0.00001 0.00008 -0.00001 0.00008 2.12090 A22 2.03518 -0.00001 -0.00394 -0.00139 -0.00534 2.02984 A23 1.76297 -0.00001 0.00366 0.00044 0.00411 1.76708 A24 2.15540 0.00002 -0.00030 0.00008 -0.00023 2.15517 A25 2.15072 0.00002 -0.00028 0.00000 -0.00027 2.15045 A26 1.97704 -0.00004 0.00059 -0.00008 0.00050 1.97755 D1 -2.31687 -0.00001 0.00059 0.00046 0.00104 -2.31583 D2 -2.23932 0.00000 -0.00025 0.00006 -0.00020 -2.23952 D3 0.82700 -0.00001 0.00043 0.00048 0.00089 0.82789 D4 0.90455 0.00000 -0.00041 0.00008 -0.00035 0.90420 D5 -3.14090 0.00000 0.00011 0.00002 0.00011 -3.14079 D6 0.00059 0.00000 0.00016 -0.00002 0.00014 0.00072 D7 -0.00182 0.00000 0.00029 0.00000 0.00027 -0.00155 D8 3.13966 0.00000 0.00033 -0.00003 0.00030 3.13996 D9 -1.68289 -0.00001 -0.00616 -0.00313 -0.00928 -1.69217 D10 2.22306 -0.00002 -0.00600 -0.00242 -0.00841 2.21465 D11 -1.96136 0.00000 0.00461 0.00215 0.00679 -1.95456 D12 -1.94087 0.00001 0.00045 0.00045 0.00088 -1.93999 D13 1.18033 0.00000 0.00456 0.00218 0.00677 1.18710 D14 1.20082 0.00001 0.00040 0.00048 0.00086 1.20168 D15 -1.92806 0.00001 -0.00929 -0.00377 -0.01306 -1.94112 D16 2.20491 0.00001 -0.00948 -0.00385 -0.01333 2.19158 D17 1.68847 -0.00001 -0.00048 0.00020 -0.00028 1.68819 D18 -1.46939 -0.00001 -0.00070 0.00027 -0.00041 -1.46980 D19 -3.12976 0.00000 0.00021 -0.00002 0.00019 -3.12957 D20 -0.00443 0.00000 0.00000 0.00005 0.00005 -0.00438 D21 -0.00015 0.00000 0.00018 0.00002 0.00021 0.00006 D22 3.12518 0.00000 -0.00004 0.00009 0.00007 3.12525 D23 -2.35733 0.00000 0.00278 0.00001 0.00278 -2.35455 D24 0.79725 0.00000 0.00280 0.00007 0.00287 0.80012 D25 0.76904 0.00000 0.00258 0.00008 0.00265 0.77169 D26 -2.35956 0.00000 0.00260 0.00014 0.00274 -2.35682 D27 0.93584 0.00000 -0.00106 0.00086 -0.00022 0.93562 D28 -0.00378 0.00001 -0.00021 0.00004 -0.00017 -0.00395 D29 3.12968 0.00000 -0.00005 -0.00005 -0.00011 3.12957 D30 -2.19187 0.00000 -0.00104 0.00093 -0.00012 -2.19199 D31 -3.13149 0.00001 -0.00018 0.00011 -0.00007 -3.13156 D32 0.00197 0.00000 -0.00002 0.00001 -0.00001 0.00196 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.022249 0.001800 NO RMS Displacement 0.006212 0.001200 NO Predicted change in Energy=-7.101804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718976 -0.748374 -0.568927 2 1 0 -3.703070 -1.143487 -0.356583 3 1 0 -2.094138 -1.440143 -1.118133 4 6 0 -2.318458 0.461183 -0.197063 5 1 0 -1.331998 0.855586 -0.411482 6 1 0 -2.941806 1.154675 0.350607 7 6 0 1.073326 1.638852 0.582417 8 1 0 0.693375 1.345844 1.551552 9 1 0 0.963596 2.694588 0.382297 10 6 0 1.633573 0.785693 -0.275615 11 1 0 2.017705 1.118866 -1.244192 12 6 0 1.810425 -0.651045 -0.014676 13 1 0 2.797504 -1.038957 -0.282186 14 6 0 0.863464 -1.442865 0.489233 15 1 0 -0.126285 -1.094865 0.756364 16 1 0 1.006903 -2.498907 0.664650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081502 0.000000 3 H 1.081940 1.804612 0.000000 4 C 1.327300 2.125456 2.124554 0.000000 5 H 2.126308 3.101821 2.520037 1.083805 0.000000 6 H 2.125274 2.522140 3.099809 1.081405 1.806022 7 C 4.626661 5.606878 4.733382 3.674056 2.717889 8 H 4.530598 5.400600 4.760165 3.593246 2.862864 9 H 5.130317 6.087244 5.356961 4.011937 3.046599 10 C 4.624292 5.675214 4.422670 3.966110 2.969505 11 H 5.136021 6.215574 4.844757 4.509028 3.461681 12 C 4.564223 5.545992 4.133510 4.279952 3.507451 13 H 5.531565 6.501840 4.978747 5.332048 4.545195 14 C 3.799460 4.653844 3.366162 3.771077 3.303667 15 H 2.932320 3.746253 2.739599 2.852355 2.573299 16 H 4.297470 5.006388 3.730382 4.534612 4.228610 6 7 8 9 10 6 H 0.000000 7 C 4.050858 0.000000 8 H 3.833192 1.081405 0.000000 9 H 4.198155 1.080124 1.805350 0.000000 10 C 4.632753 1.333408 2.129854 2.127345 0.000000 11 H 5.209743 2.121023 3.101862 2.497901 1.093939 12 C 5.096838 2.478601 2.772803 3.473898 1.470912 13 H 6.176741 3.300150 3.671134 4.212377 2.164284 14 C 4.609394 3.090259 2.989038 4.140045 2.478816 15 H 3.626600 2.990406 2.694666 3.960773 2.774631 16 H 5.388839 4.139109 3.958157 5.201345 3.473530 11 12 13 14 15 11 H 0.000000 12 C 2.165008 0.000000 13 H 2.487920 1.093783 0.000000 14 C 3.301439 1.333281 2.121023 0.000000 15 H 3.674170 2.131273 3.103265 1.082620 0.000000 16 H 4.213512 2.126435 2.496839 1.080080 1.806616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.823861 -0.423518 -0.248990 2 1 0 -3.818843 -0.683738 0.085587 3 1 0 -2.353575 -1.206544 -0.828899 4 6 0 -2.239578 0.737286 0.020958 5 1 0 -1.242582 0.996434 -0.315901 6 1 0 -2.708358 1.521781 0.599101 7 6 0 1.336380 1.501573 0.377433 8 1 0 1.034355 1.291181 1.394267 9 1 0 1.334673 2.555511 0.141046 10 6 0 1.688704 0.556503 -0.494741 11 1 0 1.999819 0.806205 -1.513348 12 6 0 1.716893 -0.881647 -0.187313 13 1 0 2.613042 -1.399933 -0.540385 14 6 0 0.742723 -1.530225 0.451418 15 1 0 -0.160973 -1.051183 0.806266 16 1 0 0.774873 -2.589548 0.659680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3571223 1.6188278 1.2697227 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6965861420 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000073 -0.000300 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705858366352E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 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 -0.000079174 -0.000036454 0.000028977 2 1 0.000018930 0.000002242 -0.000004174 3 1 0.000034273 -0.000019692 -0.000042314 4 6 -0.000029003 0.000061995 0.000032251 5 1 0.000046573 0.000001562 0.000009504 6 1 0.000000736 -0.000002762 -0.000022370 7 6 -0.000033259 0.000061095 0.000019085 8 1 -0.000005577 -0.000027919 0.000002751 9 1 0.000005321 -0.000022621 0.000000303 10 6 0.000046130 -0.000014618 -0.000038799 11 1 -0.000022403 -0.000009627 0.000013682 12 6 -0.000030039 -0.000024179 0.000000927 13 1 -0.000010574 -0.000010675 0.000002685 14 6 0.000122283 0.000113879 -0.000036552 15 1 0.000005118 -0.000064761 0.000004839 16 1 -0.000069334 -0.000007463 0.000029204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122283 RMS 0.000038943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076590 RMS 0.000019717 Search for a local minimum. Step number 52 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -2.83D-07 DEPred=-7.10D-08 R= 3.99D+00 Trust test= 3.99D+00 RLast= 3.15D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00023 0.00034 0.00070 0.00134 Eigenvalues --- 0.00201 0.00996 0.01571 0.01758 0.01890 Eigenvalues --- 0.02303 0.02376 0.02586 0.02671 0.03090 Eigenvalues --- 0.03570 0.05332 0.06854 0.09466 0.11217 Eigenvalues --- 0.13872 0.15276 0.15644 0.15865 0.16041 Eigenvalues --- 0.16201 0.17287 0.21755 0.26906 0.32592 Eigenvalues --- 0.34576 0.34687 0.35032 0.35714 0.35893 Eigenvalues --- 0.35977 0.36269 0.37998 0.43280 0.62865 Eigenvalues --- 0.72742 0.98286 Eigenvalue 1 is 5.08D-05 Eigenvector: D16 D15 D11 D13 R4 1 -0.44489 -0.43827 0.33039 0.32972 -0.32476 D9 D10 R5 A9 A10 1 -0.25684 -0.21504 -0.16609 0.13897 0.13115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-4.03193255D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.66681 -3.97337 0.00000 0.00000 1.30656 Iteration 1 RMS(Cart)= 0.01192033 RMS(Int)= 0.00018320 Iteration 2 RMS(Cart)= 0.00023146 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 -0.00002 -0.00003 0.00001 -0.00002 2.04372 R2 2.04457 0.00006 0.00007 0.00000 0.00007 2.04464 R3 2.50823 0.00005 -0.00001 0.00001 0.00000 2.50823 R4 6.36112 0.00001 0.00328 -0.00471 -0.00145 6.35967 R5 5.17709 0.00001 0.00977 -0.00109 0.00871 5.18580 R6 2.04809 0.00003 0.00007 -0.00001 0.00004 2.04814 R7 2.04356 -0.00001 -0.00004 0.00001 -0.00003 2.04353 R8 5.13607 -0.00001 -0.01094 -0.00014 -0.01109 5.12497 R9 5.41003 -0.00001 -0.01476 -0.00142 -0.01616 5.39387 R10 2.04356 0.00001 0.00000 0.00000 -0.00002 2.04354 R11 2.04114 -0.00002 0.00000 -0.00001 0.00000 2.04114 R12 2.51978 0.00004 -0.00004 0.00002 -0.00003 2.51975 R13 2.06725 -0.00002 0.00003 -0.00002 0.00001 2.06725 R14 2.77962 0.00000 0.00003 0.00000 0.00005 2.77967 R15 2.06695 -0.00001 -0.00002 0.00000 -0.00002 2.06693 R16 2.51954 -0.00005 0.00001 -0.00003 0.00000 2.51954 R17 2.04585 -0.00002 0.00007 -0.00005 0.00003 2.04588 R18 2.04105 0.00000 -0.00006 0.00003 -0.00003 2.04102 A1 1.97314 0.00000 0.00003 0.00001 0.00006 1.97321 A2 2.15615 0.00001 0.00013 -0.00005 0.00011 2.15627 A3 2.15389 -0.00001 -0.00016 0.00005 -0.00018 2.15371 A4 1.83957 0.00001 0.00187 0.00047 0.00230 1.84188 A5 1.55772 0.00002 0.00096 -0.00030 0.00064 1.55836 A6 2.15418 -0.00002 -0.00018 0.00004 -0.00022 2.15396 A7 2.15598 0.00001 0.00014 -0.00006 0.00012 2.15609 A8 1.97303 0.00001 0.00004 0.00002 0.00010 1.97313 A9 2.56447 0.00001 0.01858 0.00325 0.02179 2.58626 A10 2.17801 0.00000 0.01745 0.00310 0.02054 2.19855 A11 1.69514 -0.00001 -0.00252 -0.00052 -0.00300 1.69214 A12 1.52291 0.00000 0.00439 0.00113 0.00544 1.52835 A13 1.97706 0.00002 0.00000 0.00003 0.00005 1.97711 A14 2.15429 -0.00001 -0.00003 -0.00002 -0.00009 2.15420 A15 2.15178 0.00000 0.00003 -0.00001 0.00004 2.15182 A16 2.12048 0.00001 0.00010 -0.00001 0.00011 2.12059 A17 2.16679 -0.00001 -0.00003 -0.00004 -0.00010 2.16669 A18 1.99581 0.00001 -0.00007 0.00005 0.00000 1.99581 A19 1.99493 0.00001 -0.00001 0.00001 0.00003 1.99495 A20 2.16729 0.00000 -0.00015 0.00003 -0.00017 2.16712 A21 2.12090 -0.00002 0.00016 -0.00004 0.00015 2.12104 A22 2.02984 0.00000 -0.00900 -0.00229 -0.01133 2.01852 A23 1.76708 -0.00003 0.00637 0.00082 0.00722 1.77431 A24 2.15517 0.00004 -0.00023 0.00012 -0.00009 2.15508 A25 2.15045 0.00003 -0.00008 0.00010 0.00003 2.15047 A26 1.97755 -0.00008 0.00031 -0.00022 0.00006 1.97761 D1 -2.31583 -0.00001 -0.00108 0.00170 0.00059 -2.31524 D2 -2.23952 0.00000 -0.00266 0.00108 -0.00161 -2.24113 D3 0.82789 -0.00001 -0.00113 0.00174 0.00058 0.82847 D4 0.90420 0.00000 -0.00270 0.00113 -0.00162 0.90258 D5 -3.14079 0.00000 0.00003 0.00000 -0.00002 -3.14081 D6 0.00072 0.00000 -0.00002 -0.00002 -0.00006 0.00067 D7 -0.00155 0.00000 0.00008 -0.00005 -0.00001 -0.00156 D8 3.13996 0.00000 0.00003 -0.00007 -0.00005 3.13992 D9 -1.69217 -0.00001 -0.01364 -0.00505 -0.01867 -1.71085 D10 2.21465 -0.00003 -0.01218 -0.00411 -0.01627 2.19838 D11 -1.95456 0.00000 0.00660 0.00556 0.01225 -1.94232 D12 -1.93999 0.00002 -0.00042 0.00201 0.00154 -1.93845 D13 1.18710 0.00000 0.00665 0.00558 0.01228 1.19939 D14 1.20168 0.00002 -0.00037 0.00202 0.00157 1.20325 D15 -1.94112 0.00001 -0.01545 -0.00779 -0.02324 -1.96437 D16 2.19158 0.00002 -0.01593 -0.00790 -0.02384 2.16773 D17 1.68819 -0.00001 0.00014 -0.00009 0.00006 1.68825 D18 -1.46980 -0.00001 0.00015 -0.00005 0.00013 -1.46966 D19 -3.12957 -0.00001 0.00020 -0.00013 0.00004 -3.12953 D20 -0.00438 0.00000 0.00021 -0.00009 0.00012 -0.00425 D21 0.00006 -0.00001 0.00028 -0.00020 0.00008 0.00013 D22 3.12525 0.00000 0.00029 -0.00017 0.00016 3.12541 D23 -2.35455 0.00000 0.00299 0.00025 0.00320 -2.35135 D24 0.80012 0.00000 0.00297 0.00022 0.00317 0.80329 D25 0.77169 0.00001 0.00301 0.00028 0.00328 0.77497 D26 -2.35682 0.00000 0.00299 0.00026 0.00324 -2.35358 D27 0.93562 0.00001 0.00043 0.00125 0.00162 0.93725 D28 -0.00395 0.00001 0.00020 0.00003 0.00024 -0.00371 D29 3.12957 0.00000 0.00015 0.00001 0.00016 3.12973 D30 -2.19199 0.00000 0.00042 0.00122 0.00159 -2.19040 D31 -3.13156 0.00001 0.00018 0.00001 0.00020 -3.13136 D32 0.00196 0.00000 0.00014 -0.00001 0.00012 0.00208 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.044954 0.001800 NO RMS Displacement 0.012063 0.001200 NO Predicted change in Energy=-2.072681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714905 -0.744879 -0.577821 2 1 0 -3.698780 -1.147410 -0.378878 3 1 0 -2.082247 -1.426231 -1.131155 4 6 0 -2.323078 0.461385 -0.186521 5 1 0 -1.336692 0.862949 -0.387694 6 1 0 -2.953990 1.144686 0.365254 7 6 0 1.076106 1.639349 0.577011 8 1 0 0.701886 1.350708 1.549670 9 1 0 0.965288 2.694184 0.372787 10 6 0 1.631149 0.782236 -0.280437 11 1 0 2.009659 1.110855 -1.252781 12 6 0 1.809157 -0.653367 -0.013962 13 1 0 2.795616 -1.042117 -0.282490 14 6 0 0.863675 -1.443174 0.495847 15 1 0 -0.125463 -1.094131 0.763938 16 1 0 1.007760 -2.498400 0.675495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081490 0.000000 3 H 1.081978 1.804672 0.000000 4 C 1.327297 2.125507 2.124484 0.000000 5 H 2.126201 3.101787 2.519709 1.083827 0.000000 6 H 2.125325 2.522330 3.099805 1.081390 1.806090 7 C 4.624927 5.610641 4.721314 3.677640 2.712019 8 H 4.537859 5.415326 4.759161 3.599398 2.854311 9 H 5.125878 6.089037 5.341079 4.013921 3.038233 10 C 4.616135 5.669336 4.403448 3.968334 2.970875 11 H 5.120627 6.200785 4.816149 4.509028 3.465241 12 C 4.559984 5.542077 4.121707 4.283435 3.512158 13 H 5.526429 6.495965 4.966017 5.335800 4.551518 14 C 3.800870 4.654956 3.365394 3.774701 3.307637 15 H 2.937261 3.751994 2.744206 2.855260 2.573614 16 H 4.301613 5.008832 3.736533 4.538490 4.233851 6 7 8 9 10 6 H 0.000000 7 C 4.065859 0.000000 8 H 3.848470 1.081397 0.000000 9 H 4.214468 1.080122 1.805370 0.000000 10 C 4.644544 1.333392 2.129785 2.127350 0.000000 11 H 5.220823 2.121076 3.101859 2.498022 1.093943 12 C 5.105328 2.478540 2.772601 3.473872 1.470936 13 H 6.185439 3.299351 3.669622 4.211821 2.164313 14 C 4.613962 3.090900 2.990401 4.140435 2.478726 15 H 3.629299 2.991759 2.697984 3.961573 2.774375 16 H 5.391085 4.139486 3.958961 5.201573 3.473470 11 12 13 14 15 11 H 0.000000 12 C 2.165029 0.000000 13 H 2.488871 1.093771 0.000000 14 C 3.300612 1.333281 2.121097 0.000000 15 H 3.672582 2.131234 3.103293 1.082635 0.000000 16 H 4.212929 2.126437 2.496984 1.080063 1.806652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.819550 -0.425227 -0.258394 2 1 0 -3.816243 -0.695185 0.063079 3 1 0 -2.339487 -1.197813 -0.844335 4 6 0 -2.243993 0.734812 0.032748 5 1 0 -1.245190 1.003425 -0.291166 6 1 0 -2.722274 1.509061 0.616862 7 6 0 1.336253 1.503704 0.372853 8 1 0 1.041238 1.295785 1.392243 9 1 0 1.331110 2.556920 0.133325 10 6 0 1.684551 0.556618 -0.498726 11 1 0 1.988647 0.803656 -1.520103 12 6 0 1.717084 -0.880547 -0.187037 13 1 0 2.613248 -1.397850 -0.541469 14 6 0 0.746420 -1.529231 0.456902 15 1 0 -0.157218 -1.050983 0.813015 16 1 0 0.781579 -2.587785 0.668477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3511831 1.6187806 1.2704385 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6911475236 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000159 -0.000661 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705852682555E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 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 -0.000066671 -0.000043325 0.000018814 2 1 0.000017570 0.000004882 -0.000003006 3 1 0.000024858 -0.000020114 -0.000032499 4 6 -0.000014205 0.000059252 0.000034708 5 1 0.000033340 0.000007007 0.000004688 6 1 -0.000001317 -0.000005279 -0.000022066 7 6 -0.000037720 0.000061261 0.000021487 8 1 -0.000006294 -0.000023390 0.000009787 9 1 0.000012113 -0.000021157 0.000002619 10 6 0.000051082 -0.000019007 -0.000052815 11 1 -0.000023247 -0.000009536 0.000015535 12 6 -0.000042999 -0.000026011 0.000013263 13 1 -0.000008731 -0.000011496 0.000004454 14 6 0.000123257 0.000133753 -0.000048728 15 1 0.000011396 -0.000071700 0.000006375 16 1 -0.000072433 -0.000015141 0.000027383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133753 RMS 0.000040618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082433 RMS 0.000020218 Search for a local minimum. Step number 53 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -5.68D-07 DEPred=-2.07D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 6.05D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00019 0.00030 0.00069 0.00134 Eigenvalues --- 0.00171 0.00987 0.01551 0.01752 0.01918 Eigenvalues --- 0.02292 0.02365 0.02554 0.02649 0.03077 Eigenvalues --- 0.03559 0.05241 0.06475 0.09433 0.11195 Eigenvalues --- 0.13870 0.15276 0.15583 0.15863 0.16040 Eigenvalues --- 0.16202 0.17017 0.20822 0.27188 0.31460 Eigenvalues --- 0.34570 0.34649 0.34841 0.35433 0.35870 Eigenvalues --- 0.35939 0.36211 0.37696 0.40907 0.62902 Eigenvalues --- 0.72233 0.90907 Eigenvalue 1 is 5.19D-05 Eigenvector: D16 D15 D11 D13 R4 1 0.45064 0.44312 -0.32847 -0.32758 0.28324 D9 D10 A9 A10 A22 1 0.27200 0.22840 -0.17530 -0.16744 0.13087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-4.42510267D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.43520 -7.41579 7.28712 0.00000 -2.30653 Iteration 1 RMS(Cart)= 0.00835886 RMS(Int)= 0.00009856 Iteration 2 RMS(Cart)= 0.00012823 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04372 -0.00002 -0.00007 0.00000 -0.00007 2.04365 R2 2.04464 0.00005 0.00019 -0.00003 0.00016 2.04480 R3 2.50823 0.00005 0.00007 0.00000 0.00006 2.50829 R4 6.35967 0.00001 -0.00160 0.00007 -0.00153 6.35815 R5 5.18580 0.00001 0.00890 0.00007 0.00897 5.19477 R6 2.04814 0.00002 0.00011 -0.00002 0.00010 2.04824 R7 2.04353 -0.00001 -0.00005 0.00000 -0.00006 2.04347 R8 5.12497 -0.00001 -0.00653 -0.00032 -0.00684 5.11813 R9 5.39387 0.00000 -0.01134 -0.00099 -0.01234 5.38153 R10 2.04354 0.00002 0.00002 0.00004 0.00006 2.04361 R11 2.04114 -0.00002 -0.00008 -0.00001 -0.00009 2.04104 R12 2.51975 0.00005 0.00006 0.00005 0.00011 2.51985 R13 2.06725 -0.00002 -0.00010 -0.00001 -0.00012 2.06714 R14 2.77967 0.00000 0.00005 -0.00004 0.00001 2.77968 R15 2.06693 0.00000 -0.00005 0.00000 -0.00005 2.06688 R16 2.51954 -0.00007 -0.00009 -0.00004 -0.00013 2.51941 R17 2.04588 -0.00003 -0.00007 0.00000 -0.00007 2.04581 R18 2.04102 0.00001 0.00003 0.00001 0.00004 2.04106 A1 1.97321 0.00000 0.00009 -0.00007 0.00000 1.97321 A2 2.15627 0.00000 0.00014 -0.00009 0.00003 2.15630 A3 2.15371 0.00000 -0.00023 0.00016 -0.00003 2.15368 A4 1.84188 0.00001 0.00152 0.00044 0.00199 1.84386 A5 1.55836 0.00002 0.00007 0.00048 0.00056 1.55892 A6 2.15396 -0.00001 -0.00030 0.00018 -0.00008 2.15388 A7 2.15609 0.00000 0.00010 -0.00010 -0.00003 2.15607 A8 1.97313 0.00001 0.00020 -0.00007 0.00010 1.97324 A9 2.58626 0.00000 0.01497 0.00047 0.01546 2.60172 A10 2.19855 0.00000 0.01420 0.00039 0.01459 2.21314 A11 1.69214 0.00000 -0.00148 -0.00018 -0.00169 1.69045 A12 1.52835 0.00000 0.00383 0.00056 0.00445 1.53280 A13 1.97711 0.00001 0.00023 -0.00002 0.00020 1.97731 A14 2.15420 -0.00001 -0.00031 0.00010 -0.00019 2.15401 A15 2.15182 0.00000 0.00008 -0.00008 -0.00001 2.15181 A16 2.12059 0.00001 0.00013 -0.00002 0.00010 2.12069 A17 2.16669 -0.00001 -0.00032 0.00002 -0.00028 2.16641 A18 1.99581 0.00001 0.00020 -0.00001 0.00018 1.99599 A19 1.99495 0.00001 0.00026 -0.00001 0.00022 1.99517 A20 2.16712 0.00001 -0.00030 0.00006 -0.00019 2.16693 A21 2.12104 -0.00002 0.00005 -0.00005 -0.00003 2.12101 A22 2.01852 0.00001 -0.00866 0.00005 -0.00859 2.00993 A23 1.77431 -0.00003 0.00400 -0.00007 0.00391 1.77821 A24 2.15508 0.00005 0.00033 0.00006 0.00040 2.15547 A25 2.15047 0.00003 0.00058 0.00001 0.00056 2.15104 A26 1.97761 -0.00008 -0.00091 -0.00006 -0.00096 1.97665 D1 -2.31524 -0.00001 0.00057 -0.00035 0.00024 -2.31500 D2 -2.24113 0.00000 -0.00091 -0.00021 -0.00110 -2.24223 D3 0.82847 -0.00001 0.00082 -0.00035 0.00049 0.82897 D4 0.90258 0.00000 -0.00065 -0.00021 -0.00085 0.90174 D5 -3.14081 0.00000 -0.00024 0.00009 -0.00013 -3.14094 D6 0.00067 0.00000 -0.00032 -0.00006 -0.00037 0.00030 D7 -0.00156 0.00000 -0.00053 0.00009 -0.00042 -0.00197 D8 3.13992 0.00000 -0.00060 -0.00005 -0.00065 3.13926 D9 -1.71085 -0.00001 -0.01427 0.00046 -0.01382 -1.72467 D10 2.19838 -0.00003 -0.01177 0.00048 -0.01131 2.18707 D11 -1.94232 0.00001 0.01051 0.00101 0.01146 -1.93085 D12 -1.93845 0.00002 0.00243 0.00064 0.00311 -1.93534 D13 1.19939 0.00001 0.01057 0.00114 0.01168 1.21106 D14 1.20325 0.00002 0.00250 0.00077 0.00332 1.20657 D15 -1.96437 0.00001 -0.01693 -0.00075 -0.01768 -1.98205 D16 2.16773 0.00001 -0.01741 -0.00073 -0.01814 2.14959 D17 1.68825 -0.00001 0.00033 0.00015 0.00048 1.68872 D18 -1.46966 0.00000 0.00068 0.00022 0.00088 -1.46879 D19 -3.12953 -0.00001 -0.00037 0.00008 -0.00027 -3.12980 D20 -0.00425 0.00000 -0.00002 0.00015 0.00013 -0.00412 D21 0.00013 -0.00001 -0.00042 0.00000 -0.00042 -0.00029 D22 3.12541 0.00000 -0.00007 0.00007 -0.00002 3.12539 D23 -2.35135 0.00000 0.00015 -0.00052 -0.00034 -2.35169 D24 0.80329 0.00000 -0.00008 -0.00045 -0.00051 0.80278 D25 0.77497 0.00001 0.00048 -0.00045 0.00003 0.77501 D26 -2.35358 0.00000 0.00025 -0.00038 -0.00013 -2.35371 D27 0.93725 0.00001 0.00334 -0.00008 0.00329 0.94054 D28 -0.00371 0.00001 0.00061 -0.00011 0.00050 -0.00321 D29 3.12973 0.00000 0.00041 -0.00013 0.00028 3.13001 D30 -2.19040 0.00000 0.00309 -0.00001 0.00311 -2.18728 D31 -3.13136 0.00001 0.00036 -0.00004 0.00032 -3.13104 D32 0.00208 0.00000 0.00016 -0.00006 0.00010 0.00218 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.031552 0.001800 NO RMS Displacement 0.008445 0.001200 NO Predicted change in Energy=-8.062659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711810 -0.742566 -0.583841 2 1 0 -3.695399 -1.150338 -0.394598 3 1 0 -2.073273 -1.416716 -1.139402 4 6 0 -2.326777 0.461643 -0.179565 5 1 0 -1.340509 0.868365 -0.370997 6 1 0 -2.963687 1.137926 0.373902 7 6 0 1.078007 1.639277 0.573413 8 1 0 0.707068 1.352827 1.548012 9 1 0 0.966864 2.693622 0.367116 10 6 0 1.629970 0.779967 -0.283915 11 1 0 2.005033 1.106026 -1.258385 12 6 0 1.808247 -0.655028 -0.014335 13 1 0 2.793461 -1.045168 -0.285307 14 6 0 0.864172 -1.442765 0.501081 15 1 0 -0.123943 -1.092817 0.771602 16 1 0 1.007719 -2.497613 0.683481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081452 0.000000 3 H 1.082061 1.804711 0.000000 4 C 1.327331 2.125523 2.124566 0.000000 5 H 2.126233 3.101810 2.519719 1.083880 0.000000 6 H 2.125315 2.522330 3.099858 1.081360 1.806169 7 C 4.623324 5.612878 4.712047 3.680537 2.708400 8 H 4.541387 5.424139 4.756349 3.603186 2.847783 9 H 5.122924 6.090397 5.329814 4.016051 3.033207 10 C 4.610760 5.665499 4.389906 3.970902 2.973069 11 H 5.110862 6.191302 4.796974 4.510394 3.469378 12 C 4.556634 5.538957 4.112437 4.286336 3.516048 13 H 5.521657 6.490632 4.955061 5.338399 4.556167 14 C 3.801970 4.655904 3.364587 3.777857 3.310960 15 H 2.942270 3.757476 2.748951 2.858941 2.575228 16 H 4.303625 5.009662 3.739486 4.541025 4.237441 6 7 8 9 10 6 H 0.000000 7 C 4.077554 0.000000 8 H 3.859943 1.081430 0.000000 9 H 4.227229 1.080072 1.805475 0.000000 10 C 4.654303 1.333449 2.129758 2.127353 0.000000 11 H 5.230062 2.121135 3.101851 2.498101 1.093882 12 C 5.112413 2.478413 2.772184 3.473743 1.470941 13 H 6.192351 3.299458 3.669397 4.211967 2.164447 14 C 4.618294 3.090297 2.989328 4.139830 2.478548 15 H 3.632977 2.991371 2.697141 3.961136 2.774463 16 H 5.393056 4.138951 3.957739 5.201027 3.473554 11 12 13 14 15 11 H 0.000000 12 C 2.165110 0.000000 13 H 2.489204 1.093747 0.000000 14 C 3.300548 1.333214 2.121001 0.000000 15 H 3.672642 2.131364 3.103317 1.082597 0.000000 16 H 4.213276 2.126713 2.497404 1.080084 1.806066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.816295 -0.426783 -0.264957 2 1 0 -3.814082 -0.703712 0.046926 3 1 0 -2.328849 -1.192097 -0.854487 4 6 0 -2.247692 0.733030 0.040543 5 1 0 -1.247632 1.008516 -0.273754 6 1 0 -2.733513 1.500192 0.627722 7 6 0 1.335889 1.504858 0.370059 8 1 0 1.044835 1.297837 1.390805 9 1 0 1.328822 2.557688 0.129112 10 6 0 1.682097 0.556896 -0.501488 11 1 0 1.981955 0.802698 -1.524350 12 6 0 1.717110 -0.879730 -0.187566 13 1 0 2.612259 -1.397018 -0.544502 14 6 0 0.749512 -1.527925 0.461324 15 1 0 -0.153339 -1.050156 0.819951 16 1 0 0.785814 -2.586021 0.675088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3474580 1.6184740 1.2709429 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6862890428 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000085 -0.000510 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705849596632E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0034 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 -0.000021284 -0.000009955 -0.000006937 2 1 0.000004068 0.000000991 -0.000000418 3 1 0.000012777 -0.000000424 0.000007382 4 6 -0.000000907 0.000013991 0.000003546 5 1 0.000002989 -0.000003936 0.000000954 6 1 0.000000872 -0.000002539 -0.000002763 7 6 0.000003136 0.000002043 -0.000006324 8 1 0.000001055 -0.000003135 0.000000319 9 1 0.000003777 -0.000002296 0.000003405 10 6 -0.000003898 0.000006439 -0.000001892 11 1 -0.000004054 -0.000002455 0.000004293 12 6 -0.000007615 -0.000001840 0.000002993 13 1 0.000003735 -0.000002382 -0.000000094 14 6 0.000019348 0.000025743 -0.000009007 15 1 0.000000993 -0.000013504 0.000001718 16 1 -0.000014990 -0.000006741 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025743 RMS 0.000007846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016323 RMS 0.000003952 Search for a local minimum. Step number 54 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -3.09D-07 DEPred=-8.06D-08 R= 3.83D+00 Trust test= 3.83D+00 RLast= 4.61D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00021 0.00036 0.00068 0.00132 Eigenvalues --- 0.00164 0.00967 0.01531 0.01758 0.01912 Eigenvalues --- 0.02242 0.02350 0.02501 0.02559 0.03048 Eigenvalues --- 0.03570 0.05158 0.05998 0.09381 0.10931 Eigenvalues --- 0.13077 0.14313 0.15304 0.15673 0.15873 Eigenvalues --- 0.16043 0.16206 0.17609 0.26451 0.29990 Eigenvalues --- 0.34305 0.34566 0.34723 0.35288 0.35863 Eigenvalues --- 0.35908 0.36085 0.36841 0.39753 0.62867 Eigenvalues --- 0.69581 0.82870 Eigenvalue 1 is 5.94D-05 Eigenvector: D16 D15 D11 D13 R4 1 0.44557 0.43874 -0.34177 -0.34021 0.30677 D9 D10 A9 A10 D12 1 0.26222 0.21610 -0.14471 -0.14089 -0.13339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.72434466D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88414 1.06599 -3.88524 5.44860 -2.51349 Iteration 1 RMS(Cart)= 0.00083806 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04365 0.00000 0.00000 -0.00001 -0.00001 2.04363 R2 2.04480 0.00000 0.00002 0.00000 0.00002 2.04482 R3 2.50829 0.00001 0.00002 -0.00001 0.00000 2.50830 R4 6.35815 0.00000 -0.00132 -0.00090 -0.00221 6.35594 R5 5.19477 0.00000 -0.00021 0.00022 0.00001 5.19477 R6 2.04824 0.00000 0.00001 -0.00001 0.00000 2.04823 R7 2.04347 0.00000 0.00000 -0.00001 -0.00001 2.04346 R8 5.11813 0.00000 0.00014 -0.00006 0.00008 5.11821 R9 5.38153 0.00000 -0.00027 0.00071 0.00043 5.38196 R10 2.04361 0.00000 0.00000 0.00001 0.00001 2.04362 R11 2.04104 0.00000 -0.00001 0.00000 -0.00002 2.04103 R12 2.51985 -0.00001 0.00001 0.00000 0.00001 2.51987 R13 2.06714 -0.00001 -0.00002 0.00000 -0.00003 2.06711 R14 2.77968 0.00000 0.00001 0.00000 0.00001 2.77968 R15 2.06688 0.00000 0.00000 0.00001 0.00001 2.06689 R16 2.51941 -0.00001 -0.00002 0.00002 -0.00001 2.51940 R17 2.04581 0.00000 -0.00004 0.00004 0.00000 2.04581 R18 2.04106 0.00001 0.00001 0.00001 0.00002 2.04108 A1 1.97321 0.00000 0.00002 0.00001 0.00002 1.97322 A2 2.15630 0.00000 0.00001 0.00001 0.00002 2.15631 A3 2.15368 0.00000 -0.00004 -0.00002 -0.00003 2.15365 A4 1.84386 0.00001 0.00012 0.00019 0.00033 1.84419 A5 1.55892 0.00001 -0.00007 0.00005 -0.00001 1.55891 A6 2.15388 0.00000 -0.00004 -0.00003 -0.00004 2.15384 A7 2.15607 0.00000 0.00001 0.00001 0.00000 2.15607 A8 1.97324 0.00000 0.00004 0.00002 0.00004 1.97327 A9 2.60172 0.00000 0.00044 -0.00020 0.00025 2.60197 A10 2.21314 0.00000 0.00043 -0.00015 0.00029 2.21343 A11 1.69045 0.00000 -0.00004 -0.00020 -0.00025 1.69020 A12 1.53280 0.00000 0.00024 -0.00019 0.00008 1.53288 A13 1.97731 0.00000 0.00005 -0.00001 0.00002 1.97733 A14 2.15401 0.00000 -0.00007 0.00001 -0.00003 2.15399 A15 2.15181 0.00000 0.00002 0.00000 0.00001 2.15181 A16 2.12069 0.00000 0.00002 -0.00001 0.00001 2.12069 A17 2.16641 0.00000 -0.00006 0.00001 -0.00004 2.16637 A18 1.99599 0.00000 0.00004 0.00000 0.00003 1.99603 A19 1.99517 0.00000 0.00004 0.00000 0.00003 1.99520 A20 2.16693 0.00000 -0.00004 0.00001 0.00000 2.16693 A21 2.12101 0.00000 0.00000 -0.00001 -0.00003 2.12099 A22 2.00993 0.00000 -0.00053 -0.00049 -0.00100 2.00893 A23 1.77821 -0.00001 0.00002 0.00004 0.00004 1.77826 A24 2.15547 0.00001 0.00008 0.00001 0.00009 2.15556 A25 2.15104 0.00001 0.00013 0.00000 0.00012 2.15116 A26 1.97665 -0.00002 -0.00021 -0.00001 -0.00021 1.97644 D1 -2.31500 0.00000 0.00046 0.00033 0.00080 -2.31420 D2 -2.24223 0.00000 0.00034 0.00042 0.00077 -2.24146 D3 0.82897 0.00000 0.00051 0.00027 0.00080 0.82977 D4 0.90174 0.00000 0.00040 0.00036 0.00077 0.90251 D5 -3.14094 0.00000 -0.00006 0.00000 -0.00004 -3.14098 D6 0.00030 0.00000 -0.00006 0.00000 -0.00005 0.00024 D7 -0.00197 0.00000 -0.00012 0.00007 -0.00004 -0.00201 D8 3.13926 0.00000 -0.00012 0.00006 -0.00005 3.13921 D9 -1.72467 0.00000 -0.00111 -0.00030 -0.00142 -1.72609 D10 2.18707 0.00000 -0.00087 0.00004 -0.00084 2.18623 D11 -1.93085 0.00000 0.00163 0.00074 0.00234 -1.92851 D12 -1.93534 0.00000 0.00074 0.00051 0.00128 -1.93407 D13 1.21106 0.00000 0.00163 0.00075 0.00235 1.21341 D14 1.20657 0.00000 0.00073 0.00052 0.00129 1.20786 D15 -1.98205 0.00000 -0.00177 -0.00052 -0.00229 -1.98434 D16 2.14959 0.00000 -0.00181 -0.00049 -0.00230 2.14729 D17 1.68872 0.00000 -0.00002 -0.00033 -0.00035 1.68837 D18 -1.46879 0.00000 0.00004 -0.00034 -0.00032 -1.46911 D19 -3.12980 0.00000 -0.00011 0.00001 -0.00008 -3.12988 D20 -0.00412 0.00000 -0.00005 0.00000 -0.00005 -0.00417 D21 -0.00029 0.00000 -0.00014 0.00003 -0.00011 -0.00039 D22 3.12539 0.00000 -0.00008 0.00002 -0.00007 3.12531 D23 -2.35169 0.00000 -0.00024 -0.00023 -0.00046 -2.35215 D24 0.80278 0.00000 -0.00029 -0.00024 -0.00051 0.80227 D25 0.77501 0.00000 -0.00019 -0.00025 -0.00043 0.77458 D26 -2.35371 0.00000 -0.00023 -0.00026 -0.00048 -2.35419 D27 0.94054 0.00000 0.00046 0.00049 0.00098 0.94153 D28 -0.00321 0.00000 0.00006 0.00001 0.00006 -0.00314 D29 3.13001 0.00000 0.00004 0.00000 0.00005 3.13005 D30 -2.18728 0.00000 0.00042 0.00048 0.00093 -2.18636 D31 -3.13104 0.00000 0.00002 0.00000 0.00001 -3.13103 D32 0.00218 0.00000 -0.00001 0.00000 -0.00001 0.00217 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-7.856280D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710942 -0.742504 -0.584104 2 1 0 -3.694234 -1.151116 -0.395171 3 1 0 -2.071715 -1.416006 -1.139679 4 6 0 -2.326959 0.461926 -0.179483 5 1 0 -1.340955 0.869428 -0.370605 6 1 0 -2.964540 1.137596 0.373951 7 6 0 1.078136 1.639165 0.573411 8 1 0 0.707486 1.352692 1.548120 9 1 0 0.967140 2.693542 0.367237 10 6 0 1.629644 0.779802 -0.284165 11 1 0 2.004362 1.105829 -1.258763 12 6 0 1.807771 -0.655231 -0.014663 13 1 0 2.792659 -1.045667 -0.286413 14 6 0 0.863935 -1.442684 0.501612 15 1 0 -0.123894 -1.092559 0.772947 16 1 0 1.007251 -2.497571 0.684030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.082072 1.804724 0.000000 4 C 1.327333 2.125527 2.124560 0.000000 5 H 2.126211 3.101794 2.519662 1.083877 0.000000 6 H 2.125314 2.522341 3.099854 1.081355 1.806185 7 C 4.622694 5.612427 4.710659 3.680681 2.708443 8 H 4.541131 5.424073 4.755408 3.603600 2.848009 9 H 5.122475 6.090243 5.328585 4.016230 3.033002 10 C 4.609562 5.664313 4.387884 3.970732 2.973208 11 H 5.109363 6.189797 4.794605 4.509967 3.469273 12 C 4.555288 5.537396 4.110335 4.286164 3.516498 13 H 5.519977 6.488661 4.952509 5.338048 4.556472 14 C 3.801155 4.654690 3.363419 3.777994 3.311823 15 H 2.942268 3.757027 2.748956 2.859553 2.576498 16 H 4.302718 5.008151 3.738412 4.541061 4.238279 6 7 8 9 10 6 H 0.000000 7 C 4.078552 0.000000 8 H 3.861180 1.081436 0.000000 9 H 4.228371 1.080064 1.805487 0.000000 10 C 4.654853 1.333456 2.129753 2.127355 0.000000 11 H 5.230368 2.121133 3.101841 2.498107 1.093868 12 C 5.112749 2.478397 2.772124 3.473728 1.470945 13 H 6.192580 3.299577 3.669548 4.212061 2.164473 14 C 4.618589 3.090118 2.988943 4.139695 2.478548 15 H 3.633464 2.991155 2.696542 3.960999 2.774548 16 H 5.393117 4.138822 3.957403 5.200925 3.473607 11 12 13 14 15 11 H 0.000000 12 C 2.165125 0.000000 13 H 2.489138 1.093751 0.000000 14 C 3.300669 1.333210 2.120986 0.000000 15 H 3.672905 2.131412 3.103340 1.082597 0.000000 16 H 4.213451 2.126787 2.497492 1.080094 1.805950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.815412 -0.426995 -0.265262 2 1 0 -3.813018 -0.704880 0.046325 3 1 0 -2.327173 -1.191692 -0.854956 4 6 0 -2.247846 0.733199 0.040732 5 1 0 -1.247942 1.009579 -0.273270 6 1 0 -2.734442 1.499775 0.628024 7 6 0 1.335944 1.504799 0.370121 8 1 0 1.045216 1.297654 1.390941 9 1 0 1.328969 2.557657 0.129332 10 6 0 1.681712 0.556897 -0.501676 11 1 0 1.981178 0.802775 -1.524619 12 6 0 1.716658 -0.879764 -0.187885 13 1 0 2.611387 -1.397257 -0.545588 14 6 0 0.749478 -1.527771 0.461805 15 1 0 -0.153002 -1.049910 0.821242 16 1 0 0.785619 -2.585885 0.675560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468441 1.6189075 1.2712714 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6890220846 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000004 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705849472605E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-08 -V/T= 1.0034 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 -0.000015655 -0.000010282 -0.000009198 2 1 0.000001755 0.000000539 -0.000000995 3 1 0.000009613 0.000000662 0.000010820 4 6 -0.000001062 0.000009499 0.000000426 5 1 0.000003420 -0.000001794 0.000002022 6 1 0.000001253 -0.000001325 -0.000000551 7 6 0.000007075 -0.000004013 -0.000006506 8 1 0.000002641 0.000000124 -0.000000980 9 1 0.000001051 0.000000349 0.000002346 10 6 -0.000010085 0.000002116 0.000006439 11 1 0.000000016 -0.000001212 0.000000724 12 6 -0.000006408 -0.000003155 0.000003987 13 1 0.000001792 0.000000244 -0.000000888 14 6 0.000004178 0.000010661 -0.000002346 15 1 0.000002722 -0.000001340 -0.000002189 16 1 -0.000002307 -0.000001073 -0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015655 RMS 0.000005153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010596 RMS 0.000002942 Search for a local minimum. Step number 55 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.24D-08 DEPred=-7.86D-09 R= 1.58D+00 Trust test= 1.58D+00 RLast= 6.28D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00020 0.00034 0.00060 0.00132 Eigenvalues --- 0.00205 0.00961 0.01477 0.01748 0.01835 Eigenvalues --- 0.02190 0.02359 0.02488 0.02579 0.03024 Eigenvalues --- 0.03500 0.04509 0.05601 0.09125 0.09972 Eigenvalues --- 0.12176 0.14178 0.15348 0.15591 0.15926 Eigenvalues --- 0.16040 0.16212 0.17655 0.26109 0.29509 Eigenvalues --- 0.34395 0.34554 0.34650 0.35270 0.35797 Eigenvalues --- 0.35865 0.35968 0.36823 0.39580 0.62976 Eigenvalues --- 0.69269 0.81023 Eigenvalue 1 is 5.85D-05 Eigenvector: D16 D15 D11 D13 R4 1 0.44820 0.44130 -0.33672 -0.33558 0.29879 D9 D10 A9 A10 A22 1 0.26665 0.21803 -0.16667 -0.16164 0.12982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.37610306D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30489 -0.25203 -0.08125 0.06257 -0.03418 Iteration 1 RMS(Cart)= 0.00095147 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00000 -0.00001 0.00000 -0.00001 2.04363 R2 2.04482 0.00000 0.00001 0.00000 0.00001 2.04483 R3 2.50830 0.00001 0.00000 0.00001 0.00001 2.50831 R4 6.35594 0.00000 -0.00080 -0.00121 -0.00201 6.35393 R5 5.19477 0.00000 0.00027 0.00002 0.00029 5.19506 R6 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R7 2.04346 0.00000 0.00000 0.00000 -0.00001 2.04346 R8 5.11821 0.00000 -0.00021 -0.00009 -0.00030 5.11792 R9 5.38196 0.00000 -0.00031 0.00020 -0.00011 5.38185 R10 2.04362 0.00000 0.00001 0.00000 0.00001 2.04362 R11 2.04103 0.00000 -0.00001 0.00000 -0.00001 2.04102 R12 2.51987 -0.00001 0.00001 -0.00001 0.00000 2.51987 R13 2.06711 0.00000 -0.00001 0.00000 -0.00001 2.06710 R14 2.77968 0.00000 0.00000 0.00000 0.00000 2.77968 R15 2.06689 0.00000 0.00000 0.00001 0.00001 2.06690 R16 2.51940 -0.00001 -0.00001 -0.00001 -0.00002 2.51939 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R18 2.04108 0.00000 0.00001 0.00000 0.00001 2.04109 A1 1.97322 0.00000 0.00000 0.00000 0.00000 1.97323 A2 2.15631 0.00000 0.00000 0.00001 0.00001 2.15632 A3 2.15365 -0.00001 -0.00001 -0.00001 -0.00002 2.15363 A4 1.84419 0.00001 0.00018 0.00001 0.00020 1.84438 A5 1.55891 0.00001 0.00002 -0.00018 -0.00016 1.55875 A6 2.15384 0.00000 -0.00001 0.00000 -0.00001 2.15383 A7 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A8 1.97327 0.00000 0.00001 0.00000 0.00001 1.97329 A9 2.60197 0.00000 0.00064 0.00035 0.00098 2.60296 A10 2.21343 0.00000 0.00062 0.00036 0.00098 2.21441 A11 1.69020 0.00000 -0.00015 0.00000 -0.00014 1.69006 A12 1.53288 0.00000 0.00020 -0.00015 0.00005 1.53293 A13 1.97733 0.00000 0.00001 0.00000 0.00001 1.97734 A14 2.15399 0.00000 -0.00001 -0.00001 -0.00002 2.15396 A15 2.15181 0.00000 0.00000 0.00001 0.00001 2.15182 A16 2.12069 0.00000 0.00000 0.00001 0.00001 2.12071 A17 2.16637 0.00000 -0.00002 -0.00001 -0.00003 2.16633 A18 1.99603 0.00000 0.00002 0.00001 0.00002 1.99605 A19 1.99520 0.00000 0.00002 0.00001 0.00003 1.99523 A20 2.16693 0.00000 0.00000 -0.00003 -0.00004 2.16689 A21 2.12099 0.00000 -0.00001 0.00002 0.00001 2.12099 A22 2.00893 0.00000 -0.00062 -0.00042 -0.00104 2.00789 A23 1.77826 0.00000 0.00016 -0.00006 0.00010 1.77835 A24 2.15556 0.00000 0.00004 -0.00001 0.00003 2.15560 A25 2.15116 0.00000 0.00006 0.00000 0.00006 2.15122 A26 1.97644 0.00000 -0.00010 0.00001 -0.00009 1.97635 D1 -2.31420 0.00000 0.00028 0.00018 0.00046 -2.31375 D2 -2.24146 0.00000 0.00022 0.00012 0.00033 -2.24113 D3 0.82977 0.00000 0.00028 0.00016 0.00045 0.83021 D4 0.90251 0.00000 0.00022 0.00010 0.00032 0.90283 D5 -3.14098 0.00000 -0.00001 0.00001 0.00000 -3.14099 D6 0.00024 0.00000 -0.00003 0.00001 -0.00002 0.00022 D7 -0.00201 0.00000 -0.00002 0.00003 0.00001 -0.00201 D8 3.13921 0.00000 -0.00004 0.00003 -0.00001 3.13920 D9 -1.72609 0.00000 -0.00095 -0.00077 -0.00172 -1.72781 D10 2.18623 0.00000 -0.00068 -0.00039 -0.00107 2.18516 D11 -1.92851 0.00000 0.00120 0.00064 0.00184 -1.92667 D12 -1.93407 0.00000 0.00054 0.00025 0.00079 -1.93328 D13 1.21341 0.00000 0.00122 0.00064 0.00186 1.21527 D14 1.20786 0.00000 0.00055 0.00025 0.00080 1.20866 D15 -1.98434 0.00000 -0.00142 -0.00082 -0.00224 -1.98658 D16 2.14729 0.00000 -0.00144 -0.00082 -0.00225 2.14504 D17 1.68837 0.00000 -0.00009 -0.00006 -0.00015 1.68822 D18 -1.46911 0.00000 -0.00007 -0.00007 -0.00013 -1.46924 D19 -3.12988 0.00000 -0.00003 0.00002 -0.00002 -3.12990 D20 -0.00417 0.00000 -0.00001 0.00001 0.00000 -0.00417 D21 -0.00039 0.00000 -0.00005 0.00003 -0.00002 -0.00041 D22 3.12531 0.00000 -0.00003 0.00002 0.00000 3.12531 D23 -2.35215 0.00000 -0.00015 -0.00007 -0.00023 -2.35238 D24 0.80227 0.00000 -0.00018 -0.00006 -0.00023 0.80203 D25 0.77458 0.00000 -0.00013 -0.00008 -0.00021 0.77437 D26 -2.35419 0.00000 -0.00015 -0.00006 -0.00022 -2.35441 D27 0.94153 0.00000 0.00042 0.00055 0.00097 0.94249 D28 -0.00314 0.00000 0.00003 -0.00001 0.00002 -0.00312 D29 3.13005 0.00000 0.00002 -0.00002 0.00000 3.13005 D30 -2.18636 0.00000 0.00040 0.00057 0.00096 -2.18539 D31 -3.13103 0.00000 0.00001 0.00000 0.00001 -3.13101 D32 0.00217 0.00000 0.00000 -0.00001 -0.00001 0.00216 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002956 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-5.160936D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710095 -0.742455 -0.584630 2 1 0 -3.693203 -1.151834 -0.396428 3 1 0 -2.070150 -1.415181 -1.140332 4 6 0 -2.327083 0.461969 -0.179053 5 1 0 -1.341248 0.870223 -0.369453 6 1 0 -2.965368 1.136873 0.374495 7 6 0 1.078414 1.639176 0.573284 8 1 0 0.708242 1.352856 1.548222 9 1 0 0.967517 2.693553 0.367073 10 6 0 1.629280 0.779613 -0.284504 11 1 0 2.003521 1.105448 -1.259344 12 6 0 1.807240 -0.655421 -0.014907 13 1 0 2.791813 -1.046188 -0.287334 14 6 0 0.863570 -1.442502 0.502216 15 1 0 -0.123963 -1.092077 0.774231 16 1 0 1.006656 -2.497410 0.684728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081440 0.000000 3 H 1.082079 1.804728 0.000000 4 C 1.327339 2.125534 2.124562 0.000000 5 H 2.126211 3.101795 2.519648 1.083879 0.000000 6 H 2.125314 2.522350 3.099854 1.081351 1.806191 7 C 4.622309 5.612344 4.709463 3.680929 2.708285 8 H 4.541412 5.424745 4.754979 3.604215 2.847951 9 H 5.122180 6.090341 5.327419 4.016542 3.032722 10 C 4.608356 5.663201 4.385813 3.970495 2.973124 11 H 5.107657 6.188102 4.791924 4.509459 3.469109 12 C 4.553952 5.535960 4.108281 4.285806 3.516571 13 H 5.518300 6.486794 4.949995 5.337543 4.556487 14 C 3.800313 4.653625 3.362354 3.777751 3.312058 15 H 2.942247 3.756792 2.749107 2.859641 2.576901 16 H 4.301787 5.006810 3.737485 4.540689 4.238502 6 7 8 9 10 6 H 0.000000 7 C 4.079706 0.000000 8 H 3.862602 1.081439 0.000000 9 H 4.229763 1.080061 1.805493 0.000000 10 C 4.655396 1.333455 2.129743 2.127357 0.000000 11 H 5.230705 2.121135 3.101835 2.498122 1.093863 12 C 5.112899 2.478373 2.772065 3.473711 1.470944 13 H 6.192650 3.299634 3.669598 4.212122 2.164496 14 C 4.618469 3.089976 2.988693 4.139568 2.478515 15 H 3.633399 2.990959 2.696169 3.960821 2.774529 16 H 5.392701 4.138709 3.957173 5.200820 3.473608 11 12 13 14 15 11 H 0.000000 12 C 2.165135 0.000000 13 H 2.489125 1.093755 0.000000 14 C 3.300701 1.333201 2.120985 0.000000 15 H 3.672973 2.131420 3.103350 1.082595 0.000000 16 H 4.213518 2.126816 2.497546 1.080099 1.805899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.814618 -0.426969 -0.265800 2 1 0 -3.812215 -0.705638 0.045094 3 1 0 -2.325630 -1.190993 -0.855760 4 6 0 -2.247860 0.733345 0.041257 5 1 0 -1.247952 1.010491 -0.272061 6 1 0 -2.735192 1.499255 0.628802 7 6 0 1.336292 1.504731 0.369982 8 1 0 1.046098 1.297673 1.390975 9 1 0 1.329437 2.557580 0.129168 10 6 0 1.681330 0.556711 -0.501975 11 1 0 1.980257 0.802461 -1.525100 12 6 0 1.716084 -0.879936 -0.188103 13 1 0 2.610364 -1.397760 -0.546461 14 6 0 0.749203 -1.527552 0.462404 15 1 0 -0.152850 -1.049387 0.822503 16 1 0 0.785098 -2.585660 0.676255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3463963 1.6193264 1.2716261 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6923720749 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000010 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705849402324E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0034 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 -0.000009623 -0.000005078 -0.000008567 2 1 0.000000141 0.000000599 -0.000000794 3 1 0.000008136 0.000002038 0.000012480 4 6 -0.000002727 0.000002627 -0.000003418 5 1 0.000002171 -0.000002559 0.000002243 6 1 0.000000868 -0.000000428 0.000000647 7 6 0.000006136 -0.000002245 -0.000003650 8 1 0.000003096 0.000002296 -0.000001307 9 1 0.000000639 0.000001482 0.000002074 10 6 -0.000008475 0.000000555 0.000006383 11 1 0.000001210 -0.000000674 -0.000000527 12 6 0.000001251 -0.000000432 -0.000000693 13 1 -0.000000578 0.000002199 -0.000000436 14 6 -0.000007235 -0.000005381 0.000003794 15 1 0.000001808 0.000003344 -0.000003074 16 1 0.000003184 0.000001658 -0.000005155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012480 RMS 0.000004143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006437 RMS 0.000002414 Search for a local minimum. Step number 56 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -7.03D-09 DEPred=-5.16D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.69D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00021 0.00029 0.00062 0.00133 Eigenvalues --- 0.00174 0.00739 0.01411 0.01761 0.01882 Eigenvalues --- 0.02094 0.02354 0.02488 0.02576 0.02710 Eigenvalues --- 0.03406 0.03789 0.06327 0.09182 0.10275 Eigenvalues --- 0.13180 0.14397 0.15375 0.15610 0.15983 Eigenvalues --- 0.16047 0.16259 0.18246 0.26092 0.29387 Eigenvalues --- 0.34398 0.34615 0.34654 0.35375 0.35853 Eigenvalues --- 0.35957 0.36057 0.37089 0.39557 0.63192 Eigenvalues --- 0.68815 0.81259 Eigenvalue 1 is 4.94D-05 Eigenvector: D16 D15 D11 D13 R4 1 0.43711 0.43016 -0.35071 -0.34985 0.31522 D9 D10 A9 A10 D12 1 0.24412 0.19675 -0.15769 -0.15286 -0.14580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.28406404D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.01053 -0.79297 -0.26028 0.04336 -0.00064 Iteration 1 RMS(Cart)= 0.00108588 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00000 -0.00001 0.00000 -0.00001 2.04361 R2 2.04483 0.00000 0.00001 0.00000 0.00001 2.04484 R3 2.50831 0.00000 0.00001 0.00001 0.00002 2.50832 R4 6.35393 0.00000 -0.00245 -0.00083 -0.00328 6.35065 R5 5.19506 0.00000 -0.00009 -0.00034 -0.00043 5.19463 R6 2.04823 0.00001 0.00000 0.00000 0.00000 2.04823 R7 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 R8 5.11792 0.00000 0.00000 0.00000 0.00000 5.11792 R9 5.38185 0.00000 0.00050 0.00019 0.00068 5.38253 R10 2.04362 0.00000 0.00001 0.00000 0.00001 2.04363 R11 2.04102 0.00000 -0.00001 0.00000 -0.00001 2.04101 R12 2.51987 -0.00001 0.00000 0.00001 0.00000 2.51987 R13 2.06710 0.00000 -0.00001 0.00000 -0.00001 2.06709 R14 2.77968 0.00000 0.00000 0.00000 0.00000 2.77968 R15 2.06690 0.00000 0.00001 0.00000 0.00001 2.06691 R16 2.51939 0.00000 -0.00001 -0.00001 -0.00002 2.51937 R17 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R18 2.04109 0.00000 0.00001 0.00000 0.00002 2.04111 A1 1.97323 0.00000 0.00001 0.00000 0.00001 1.97324 A2 2.15632 0.00000 0.00001 0.00000 0.00001 2.15633 A3 2.15363 0.00000 -0.00002 0.00000 -0.00002 2.15361 A4 1.84438 0.00001 0.00018 0.00024 0.00042 1.84481 A5 1.55875 0.00001 -0.00019 0.00015 -0.00004 1.55871 A6 2.15383 0.00000 -0.00002 0.00001 -0.00001 2.15382 A7 2.15607 0.00000 0.00000 -0.00001 -0.00001 2.15606 A8 1.97329 0.00000 0.00002 0.00000 0.00002 1.97331 A9 2.60296 0.00000 0.00040 0.00031 0.00072 2.60367 A10 2.21441 0.00000 0.00044 0.00033 0.00077 2.21517 A11 1.69006 0.00000 -0.00012 -0.00007 -0.00019 1.68987 A12 1.53293 0.00000 -0.00012 -0.00001 -0.00013 1.53280 A13 1.97734 0.00000 0.00001 -0.00001 0.00000 1.97734 A14 2.15396 0.00000 -0.00002 0.00001 -0.00001 2.15395 A15 2.15182 0.00000 0.00001 0.00000 0.00001 2.15183 A16 2.12071 0.00000 0.00001 0.00000 0.00001 2.12072 A17 2.16633 0.00000 -0.00003 0.00001 -0.00002 2.16631 A18 1.99605 0.00000 0.00002 -0.00001 0.00001 1.99606 A19 1.99523 0.00000 0.00003 -0.00001 0.00002 1.99525 A20 2.16689 0.00000 -0.00003 0.00001 -0.00002 2.16687 A21 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A22 2.00789 0.00000 -0.00091 -0.00022 -0.00113 2.00676 A23 1.77835 0.00000 -0.00005 0.00005 0.00000 1.77835 A24 2.15560 0.00000 0.00004 -0.00001 0.00003 2.15563 A25 2.15122 0.00000 0.00006 -0.00001 0.00005 2.15127 A26 1.97635 0.00001 -0.00010 0.00001 -0.00008 1.97626 D1 -2.31375 0.00000 0.00063 0.00002 0.00065 -2.31310 D2 -2.24113 0.00000 0.00055 0.00003 0.00058 -2.24055 D3 0.83021 0.00000 0.00060 0.00003 0.00064 0.83085 D4 0.90283 0.00000 0.00053 0.00005 0.00058 0.90341 D5 -3.14099 0.00000 -0.00001 0.00003 0.00002 -3.14096 D6 0.00022 0.00000 -0.00002 0.00002 0.00000 0.00022 D7 -0.00201 0.00000 0.00002 0.00001 0.00003 -0.00197 D8 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D9 -1.72781 0.00000 -0.00147 -0.00023 -0.00170 -1.72951 D10 2.18516 0.00000 -0.00079 -0.00009 -0.00088 2.18428 D11 -1.92667 0.00000 0.00189 0.00067 0.00256 -1.92411 D12 -1.93328 0.00000 0.00094 0.00039 0.00133 -1.93195 D13 1.21527 0.00000 0.00190 0.00068 0.00258 1.21786 D14 1.20866 0.00000 0.00095 0.00040 0.00135 1.21001 D15 -1.98658 0.00000 -0.00202 -0.00061 -0.00263 -1.98921 D16 2.14504 0.00000 -0.00202 -0.00060 -0.00262 2.14242 D17 1.68822 0.00000 -0.00025 -0.00009 -0.00035 1.68787 D18 -1.46924 0.00000 -0.00024 -0.00009 -0.00033 -1.46957 D19 -3.12990 0.00000 -0.00002 0.00001 -0.00001 -3.12990 D20 -0.00417 0.00000 -0.00001 0.00002 0.00000 -0.00416 D21 -0.00041 0.00000 -0.00003 -0.00001 -0.00004 -0.00045 D22 3.12531 0.00000 -0.00001 -0.00001 -0.00002 3.12529 D23 -2.35238 0.00000 -0.00031 0.00003 -0.00029 -2.35266 D24 0.80203 0.00000 -0.00032 0.00003 -0.00030 0.80174 D25 0.77437 0.00000 -0.00031 0.00003 -0.00027 0.77409 D26 -2.35441 0.00000 -0.00032 0.00003 -0.00029 -2.35469 D27 0.94249 0.00000 0.00105 0.00016 0.00122 0.94371 D28 -0.00312 0.00000 0.00001 -0.00002 -0.00001 -0.00313 D29 3.13005 0.00000 0.00000 -0.00001 -0.00002 3.13003 D30 -2.18539 0.00000 0.00104 0.00016 0.00120 -2.18419 D31 -3.13101 0.00000 0.00000 -0.00002 -0.00002 -3.13103 D32 0.00216 0.00000 -0.00001 -0.00001 -0.00003 0.00213 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003805 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-7.088484D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708964 -0.742478 -0.585047 2 1 0 -3.691815 -1.152763 -0.397517 3 1 0 -2.068137 -1.414451 -1.140650 4 6 0 -2.327183 0.462131 -0.178829 5 1 0 -1.341599 0.871289 -0.368584 6 1 0 -2.966336 1.136285 0.374624 7 6 0 1.078735 1.639171 0.573310 8 1 0 0.709158 1.352973 1.548515 9 1 0 0.968003 2.693573 0.367160 10 6 0 1.628775 0.779426 -0.284829 11 1 0 2.002427 1.105109 -1.259936 12 6 0 1.806508 -0.655645 -0.015276 13 1 0 2.790687 -1.046791 -0.288608 14 6 0 0.863066 -1.442335 0.502832 15 1 0 -0.124078 -1.091562 0.775784 16 1 0 1.005896 -2.497290 0.685314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081434 0.000000 3 H 1.082082 1.804732 0.000000 4 C 1.327348 2.125542 2.124562 0.000000 5 H 2.126214 3.101796 2.519633 1.083879 0.000000 6 H 2.125313 2.522352 3.099849 1.081346 1.806198 7 C 4.621764 5.612089 4.707979 3.681225 2.708288 8 H 4.541646 5.425340 4.754325 3.605091 2.848314 9 H 5.121838 6.090397 5.326114 4.016925 3.032540 10 C 4.606767 5.661690 4.383228 3.970078 2.972974 11 H 5.105512 6.185964 4.788726 4.508629 3.468673 12 C 4.552105 5.533967 4.105499 4.285274 3.516665 13 H 5.516035 6.484283 4.946647 5.336805 4.556447 14 C 3.799036 4.652034 3.360619 3.777479 3.312517 15 H 2.941998 3.756212 2.748880 2.859882 2.577736 16 H 4.300392 5.004874 3.735821 4.540301 4.238958 6 7 8 9 10 6 H 0.000000 7 C 4.081050 0.000000 8 H 3.864483 1.081444 0.000000 9 H 4.231338 1.080057 1.805494 0.000000 10 C 4.655886 1.333456 2.129742 2.127361 0.000000 11 H 5.230809 2.121136 3.101835 2.498138 1.093855 12 C 5.113029 2.478359 2.772032 3.473702 1.470944 13 H 6.192657 3.299707 3.669693 4.212188 2.164514 14 C 4.618445 3.089847 2.988459 4.139463 2.478496 15 H 3.633546 2.990762 2.695765 3.960665 2.774526 16 H 5.392404 4.138618 3.956980 5.200742 3.473619 11 12 13 14 15 11 H 0.000000 12 C 2.165137 0.000000 13 H 2.489077 1.093761 0.000000 14 C 3.300752 1.333191 2.120979 0.000000 15 H 3.673084 2.131423 3.103352 1.082589 0.000000 16 H 4.213591 2.126843 2.497589 1.080107 1.805851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.813538 -0.426979 -0.266213 2 1 0 -3.811070 -0.706548 0.044061 3 1 0 -2.323643 -1.190383 -0.856229 4 6 0 -2.247826 0.733657 0.041594 5 1 0 -1.247982 1.011699 -0.271131 6 1 0 -2.736050 1.498947 0.629197 7 6 0 1.336754 1.504616 0.369960 8 1 0 1.047217 1.297621 1.391157 9 1 0 1.330120 2.557476 0.129198 10 6 0 1.680831 0.556497 -0.502271 11 1 0 1.979105 0.802154 -1.525600 12 6 0 1.715284 -0.880164 -0.188431 13 1 0 2.608987 -1.398391 -0.547667 14 6 0 0.748774 -1.527342 0.463041 15 1 0 -0.152710 -1.048805 0.824052 16 1 0 0.784357 -2.585471 0.676880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3457279 1.6199514 1.2720975 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6969257121 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000012 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705849288709E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0034 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 -0.000002423 0.000005420 -0.000006250 2 1 -0.000001683 0.000000082 0.000000015 3 1 0.000007265 0.000002398 0.000012840 4 6 -0.000006802 -0.000008169 -0.000008930 5 1 0.000001988 -0.000003927 0.000003389 6 1 0.000000425 0.000001149 0.000001812 7 6 0.000007253 -0.000001989 -0.000000921 8 1 0.000003622 0.000003546 -0.000003173 9 1 -0.000000353 0.000002396 0.000001018 10 6 -0.000008840 -0.000001161 0.000009836 11 1 0.000002421 0.000000701 -0.000002742 12 6 0.000012285 0.000004101 -0.000006309 13 1 -0.000003697 0.000004214 -0.000000525 14 6 -0.000018365 -0.000022549 0.000011373 15 1 -0.000001296 0.000008239 -0.000004340 16 1 0.000008201 0.000005549 -0.000007094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022549 RMS 0.000006877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011333 RMS 0.000003464 Search for a local minimum. Step number 57 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -1.14D-08 DEPred=-7.09D-09 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.30D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 0 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00021 0.00027 0.00060 0.00132 Eigenvalues --- 0.00160 0.00429 0.01344 0.01764 0.01901 Eigenvalues --- 0.02017 0.02338 0.02396 0.02496 0.02592 Eigenvalues --- 0.03363 0.03693 0.06435 0.09191 0.10460 Eigenvalues --- 0.13545 0.14527 0.15244 0.15453 0.15848 Eigenvalues --- 0.16081 0.16282 0.18543 0.26527 0.29513 Eigenvalues --- 0.34190 0.34583 0.34804 0.35375 0.35855 Eigenvalues --- 0.35952 0.36410 0.38374 0.39610 0.63528 Eigenvalues --- 0.68722 0.86340 Eigenvalue 1 is 4.65D-05 Eigenvector: D16 D15 D11 D13 R4 1 0.42182 0.41674 -0.35695 -0.35664 0.35645 D9 D10 D12 D14 A9 1 0.23465 0.17642 -0.15878 -0.15847 -0.14635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.12633808D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.46657 -3.20919 0.48937 0.24554 0.00771 Iteration 1 RMS(Cart)= 0.00205198 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 0.00000 -0.00002 0.00000 -0.00002 2.04359 R2 2.04484 0.00000 0.00000 0.00000 0.00000 2.04484 R3 2.50832 -0.00001 0.00003 -0.00001 0.00003 2.50835 R4 6.35065 0.00000 -0.00602 -0.00101 -0.00704 6.34361 R5 5.19463 0.00000 -0.00135 -0.00040 -0.00174 5.19289 R6 2.04823 0.00001 0.00000 0.00000 -0.00001 2.04823 R7 2.04345 0.00000 -0.00001 0.00000 -0.00002 2.04343 R8 5.11792 0.00000 0.00027 -0.00018 0.00009 5.11801 R9 5.38253 0.00000 0.00176 0.00013 0.00189 5.38442 R10 2.04363 0.00000 0.00001 0.00000 0.00002 2.04365 R11 2.04101 0.00000 -0.00001 0.00000 -0.00001 2.04100 R12 2.51987 -0.00001 0.00000 -0.00001 -0.00001 2.51986 R13 2.06709 0.00000 -0.00002 0.00000 -0.00002 2.06707 R14 2.77968 0.00000 0.00000 0.00000 0.00000 2.77968 R15 2.06691 0.00000 0.00002 0.00000 0.00002 2.06693 R16 2.51937 0.00001 -0.00003 0.00001 -0.00003 2.51934 R17 2.04580 0.00000 -0.00002 0.00001 -0.00001 2.04579 R18 2.04111 -0.00001 0.00002 0.00000 0.00002 2.04113 A1 1.97324 0.00000 0.00002 0.00001 0.00003 1.97327 A2 2.15633 0.00000 0.00001 0.00000 0.00001 2.15634 A3 2.15361 0.00000 -0.00003 -0.00001 -0.00003 2.15358 A4 1.84481 0.00001 0.00080 0.00038 0.00118 1.84598 A5 1.55871 0.00000 0.00003 0.00027 0.00030 1.55901 A6 2.15382 0.00000 0.00000 -0.00001 -0.00001 2.15381 A7 2.15606 0.00000 -0.00002 0.00000 -0.00002 2.15604 A8 1.97331 0.00000 0.00002 0.00001 0.00003 1.97333 A9 2.60367 0.00001 0.00085 0.00058 0.00143 2.60510 A10 2.21517 0.00001 0.00098 0.00058 0.00156 2.21674 A11 1.68987 0.00000 -0.00029 -0.00007 -0.00036 1.68950 A12 1.53280 0.00000 -0.00040 -0.00008 -0.00048 1.53233 A13 1.97734 0.00000 -0.00002 0.00000 -0.00002 1.97732 A14 2.15395 0.00000 0.00000 0.00001 0.00001 2.15396 A15 2.15183 0.00000 0.00002 -0.00001 0.00001 2.15185 A16 2.12072 0.00000 0.00002 0.00000 0.00002 2.12073 A17 2.16631 0.00001 -0.00002 0.00001 -0.00002 2.16629 A18 1.99606 0.00000 0.00000 0.00000 0.00000 1.99606 A19 1.99525 0.00000 0.00002 0.00000 0.00001 1.99526 A20 2.16687 0.00000 -0.00001 0.00000 -0.00002 2.16686 A21 2.12099 0.00000 0.00000 0.00001 0.00000 2.12099 A22 2.00676 0.00000 -0.00169 -0.00030 -0.00199 2.00477 A23 1.77835 0.00000 -0.00012 0.00007 -0.00005 1.77830 A24 2.15563 -0.00001 0.00002 0.00000 0.00002 2.15565 A25 2.15127 0.00000 0.00005 0.00000 0.00005 2.15132 A26 1.97626 0.00001 -0.00008 0.00000 -0.00007 1.97619 D1 -2.31310 0.00000 0.00105 -0.00012 0.00093 -2.31216 D2 -2.24055 0.00000 0.00100 -0.00007 0.00093 -2.23961 D3 0.83085 0.00000 0.00104 -0.00015 0.00089 0.83174 D4 0.90341 0.00000 0.00099 -0.00010 0.00089 0.90429 D5 -3.14096 0.00000 0.00007 -0.00001 0.00006 -3.14090 D6 0.00022 0.00000 0.00003 -0.00001 0.00002 0.00024 D7 -0.00197 0.00000 0.00008 0.00003 0.00011 -0.00186 D8 3.13921 0.00000 0.00004 0.00002 0.00007 3.13928 D9 -1.72951 0.00000 -0.00244 -0.00018 -0.00262 -1.73213 D10 2.18428 0.00001 -0.00109 0.00000 -0.00109 2.18319 D11 -1.92411 0.00000 0.00427 0.00063 0.00490 -1.91921 D12 -1.93195 0.00000 0.00235 0.00041 0.00276 -1.92919 D13 1.21786 0.00000 0.00430 0.00064 0.00494 1.22279 D14 1.21001 0.00000 0.00238 0.00042 0.00280 1.21282 D15 -1.98921 0.00000 -0.00411 -0.00046 -0.00457 -1.99379 D16 2.14242 0.00000 -0.00407 -0.00045 -0.00452 2.13790 D17 1.68787 0.00000 -0.00066 -0.00013 -0.00079 1.68708 D18 -1.46957 0.00000 -0.00065 -0.00014 -0.00078 -1.47036 D19 -3.12990 0.00000 0.00001 0.00000 0.00001 -3.12989 D20 -0.00416 0.00000 0.00002 0.00000 0.00002 -0.00415 D21 -0.00045 0.00000 -0.00004 0.00000 -0.00004 -0.00049 D22 3.12529 0.00000 -0.00004 0.00000 -0.00004 3.12526 D23 -2.35266 0.00000 -0.00042 0.00008 -0.00033 -2.35299 D24 0.80174 0.00000 -0.00042 0.00008 -0.00035 0.80139 D25 0.77409 0.00000 -0.00041 0.00008 -0.00033 0.77377 D26 -2.35469 0.00000 -0.00042 0.00008 -0.00034 -2.35504 D27 0.94371 0.00000 0.00200 0.00022 0.00222 0.94593 D28 -0.00313 0.00000 -0.00006 -0.00001 -0.00007 -0.00320 D29 3.13003 0.00000 -0.00005 -0.00001 -0.00007 3.12997 D30 -2.18419 0.00000 0.00199 0.00021 0.00220 -2.18199 D31 -3.13103 0.00000 -0.00007 -0.00002 -0.00008 -3.13112 D32 0.00213 0.00000 -0.00006 -0.00002 -0.00008 0.00205 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007421 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-1.266699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706800 -0.742561 -0.585707 2 1 0 -3.689266 -1.154377 -0.399589 3 1 0 -2.064210 -1.413388 -1.140660 4 6 0 -2.327339 0.462494 -0.178596 5 1 0 -1.342140 0.873198 -0.366992 6 1 0 -2.968218 1.135483 0.374260 7 6 0 1.079386 1.639169 0.573524 8 1 0 0.711134 1.353218 1.549313 9 1 0 0.968918 2.693622 0.367514 10 6 0 1.627684 0.779098 -0.285397 11 1 0 2.000037 1.104517 -1.261078 12 6 0 1.805063 -0.656049 -0.016019 13 1 0 2.788519 -1.047821 -0.291104 14 6 0 0.862109 -1.442100 0.503901 15 1 0 -0.124300 -1.090711 0.778689 16 1 0 1.004566 -2.497150 0.686204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081421 0.000000 3 H 1.082083 1.804738 0.000000 4 C 1.327362 2.125549 2.124556 0.000000 5 H 2.126220 3.101794 2.519607 1.083876 0.000000 6 H 2.125306 2.522342 3.099832 1.081337 1.806206 7 C 4.620785 5.611674 4.705180 3.681850 2.708333 8 H 4.542342 5.426764 4.753167 3.607128 2.849313 9 H 5.121219 6.090502 5.323719 4.017645 3.032232 10 C 4.603627 5.658739 4.378190 3.969112 2.972435 11 H 5.101189 6.181660 4.782514 4.506677 3.467426 12 C 4.548509 5.530199 4.099957 4.284193 3.516627 13 H 5.511669 6.479569 4.940077 5.335327 4.556141 14 C 3.796539 4.649095 3.356895 3.777017 3.313273 15 H 2.941443 3.755179 2.747957 2.860458 2.579275 16 H 4.297740 5.001404 3.732205 4.539709 4.239752 6 7 8 9 10 6 H 0.000000 7 C 4.083688 0.000000 8 H 3.868565 1.081454 0.000000 9 H 4.234251 1.080053 1.805488 0.000000 10 C 4.656660 1.333454 2.129751 2.127362 0.000000 11 H 5.230568 2.121135 3.101841 2.498154 1.093845 12 C 5.113327 2.478345 2.772021 3.473691 1.470943 13 H 6.192701 3.299793 3.669830 4.212258 2.164532 14 C 4.618674 3.089705 2.988224 4.139349 2.478471 15 H 3.634195 2.990518 2.695292 3.960476 2.774511 16 H 5.392249 4.138530 3.956816 5.200669 3.473627 11 12 13 14 15 11 H 0.000000 12 C 2.165127 0.000000 13 H 2.488998 1.093775 0.000000 14 C 3.300801 1.333176 2.120978 0.000000 15 H 3.673211 2.131416 3.103355 1.082583 0.000000 16 H 4.213653 2.126869 2.497635 1.080120 1.805814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.811462 -0.427019 -0.266802 2 1 0 -3.808958 -0.708084 0.042189 3 1 0 -2.319757 -1.189541 -0.856455 4 6 0 -2.247725 0.734313 0.042064 5 1 0 -1.247921 1.013864 -0.269434 6 1 0 -2.737720 1.498701 0.629351 7 6 0 1.337721 1.504405 0.370013 8 1 0 1.049656 1.297548 1.391664 9 1 0 1.331468 2.557287 0.129354 10 6 0 1.679767 0.556108 -0.502820 11 1 0 1.976599 0.801607 -1.526596 12 6 0 1.713709 -0.880591 -0.189108 13 1 0 2.606336 -1.399509 -0.550057 14 6 0 0.747943 -1.527026 0.464174 15 1 0 -0.152448 -1.047804 0.826979 16 1 0 0.783027 -2.585211 0.677882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3443100 1.6211981 1.2730001 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7057215501 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000030 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705848984135E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 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 0.000009260 0.000022492 0.000000795 2 1 -0.000005422 -0.000001661 0.000001162 3 1 0.000006518 0.000001697 0.000010120 4 6 -0.000014483 -0.000024449 -0.000017946 5 1 0.000003301 -0.000006531 0.000005841 6 1 -0.000000873 0.000004940 0.000003352 7 6 0.000006665 0.000002369 0.000007956 8 1 0.000004628 0.000003880 -0.000008027 9 1 -0.000001863 0.000003983 -0.000000835 10 6 -0.000006597 -0.000005310 0.000012316 11 1 0.000003397 0.000003404 -0.000006587 12 6 0.000030449 0.000009616 -0.000014139 13 1 -0.000010198 0.000006616 -0.000000980 14 6 -0.000032339 -0.000045085 0.000022270 15 1 -0.000005063 0.000012124 -0.000007087 16 1 0.000012620 0.000011916 -0.000008211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045085 RMS 0.000012979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029029 RMS 0.000006149 Search for a local minimum. Step number 58 out of a maximum of 86 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -3.05D-08 DEPred=-1.27D-08 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.39D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 1 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00020 0.00027 0.00057 0.00123 Eigenvalues --- 0.00157 0.00236 0.01310 0.01771 0.01905 Eigenvalues --- 0.02009 0.02257 0.02361 0.02491 0.02597 Eigenvalues --- 0.03372 0.03686 0.06343 0.09160 0.10454 Eigenvalues --- 0.13689 0.14223 0.14603 0.15389 0.15824 Eigenvalues --- 0.16108 0.16280 0.17913 0.26612 0.29614 Eigenvalues --- 0.34081 0.34550 0.34854 0.35390 0.35861 Eigenvalues --- 0.35952 0.36537 0.39372 0.40250 0.63706 Eigenvalues --- 0.68719 0.97260 Eigenvalue 1 is 4.11D-05 Eigenvector: R4 D16 D15 D13 D11 1 0.40509 0.39835 0.39573 -0.35828 -0.35826 D9 D14 D12 A10 A9 1 0.22296 -0.17021 -0.17020 -0.15278 -0.15167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.52548168D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.90220 -1.92815 -0.13163 -0.20405 0.36164 Iteration 1 RMS(Cart)= 0.00389772 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04359 0.00001 -0.00004 0.00000 -0.00004 2.04355 R2 2.04484 0.00000 -0.00001 0.00000 -0.00001 2.04483 R3 2.50835 -0.00002 0.00005 0.00000 0.00005 2.50840 R4 6.34361 0.00000 -0.01218 -0.00129 -0.01348 6.33013 R5 5.19289 0.00000 -0.00335 -0.00018 -0.00353 5.18936 R6 2.04823 0.00001 -0.00001 0.00000 -0.00001 2.04822 R7 2.04343 0.00001 -0.00003 0.00000 -0.00003 2.04340 R8 5.11801 0.00001 0.00018 -0.00011 0.00007 5.11808 R9 5.38442 0.00000 0.00344 0.00043 0.00387 5.38829 R10 2.04365 -0.00001 0.00003 0.00000 0.00003 2.04368 R11 2.04100 0.00000 -0.00001 0.00000 -0.00001 2.04100 R12 2.51986 0.00000 -0.00001 0.00000 -0.00001 2.51985 R13 2.06707 0.00001 -0.00002 0.00000 -0.00003 2.06704 R14 2.77968 0.00000 -0.00001 0.00000 -0.00001 2.77967 R15 2.06693 -0.00001 0.00004 0.00000 0.00004 2.06698 R16 2.51934 0.00003 -0.00005 0.00000 -0.00005 2.51929 R17 2.04579 0.00001 -0.00002 0.00000 -0.00002 2.04577 R18 2.04113 -0.00001 0.00004 0.00000 0.00004 2.04117 A1 1.97327 0.00000 0.00004 0.00000 0.00005 1.97331 A2 2.15634 0.00000 0.00001 -0.00001 0.00000 2.15634 A3 2.15358 0.00000 -0.00005 0.00001 -0.00005 2.15353 A4 1.84598 0.00001 0.00208 0.00058 0.00265 1.84863 A5 1.55901 0.00000 0.00060 0.00044 0.00104 1.56005 A6 2.15381 0.00000 0.00000 0.00001 0.00000 2.15381 A7 2.15604 0.00000 -0.00004 -0.00001 -0.00004 2.15599 A8 1.97333 0.00000 0.00004 0.00000 0.00005 1.97338 A9 2.60510 0.00001 0.00245 0.00105 0.00349 2.60859 A10 2.21674 0.00001 0.00270 0.00107 0.00377 2.22050 A11 1.68950 0.00000 -0.00057 0.00011 -0.00046 1.68904 A12 1.53233 0.00000 -0.00094 -0.00033 -0.00128 1.53104 A13 1.97732 0.00000 -0.00005 0.00000 -0.00005 1.97728 A14 2.15396 0.00000 0.00003 0.00001 0.00003 2.15399 A15 2.15185 0.00000 0.00002 -0.00001 0.00001 2.15186 A16 2.12073 0.00000 0.00003 -0.00001 0.00002 2.12076 A17 2.16629 0.00001 -0.00001 0.00001 0.00000 2.16629 A18 1.99606 0.00000 -0.00002 0.00000 -0.00002 1.99604 A19 1.99526 0.00000 0.00001 0.00000 0.00001 1.99527 A20 2.16686 0.00000 -0.00002 0.00001 -0.00001 2.16684 A21 2.12099 0.00000 0.00001 -0.00001 0.00000 2.12100 A22 2.00477 -0.00001 -0.00324 -0.00037 -0.00362 2.00115 A23 1.77830 0.00001 -0.00013 -0.00005 -0.00019 1.77811 A24 2.15565 -0.00001 0.00000 0.00001 0.00001 2.15566 A25 2.15132 -0.00001 0.00004 0.00001 0.00005 2.15136 A26 1.97619 0.00002 -0.00004 -0.00001 -0.00006 1.97613 D1 -2.31216 0.00000 0.00140 -0.00058 0.00081 -2.31135 D2 -2.23961 0.00000 0.00143 -0.00044 0.00098 -2.23863 D3 0.83174 0.00000 0.00131 -0.00058 0.00072 0.83246 D4 0.90429 0.00000 0.00134 -0.00044 0.00090 0.90519 D5 -3.14090 0.00000 0.00013 0.00000 0.00013 -3.14078 D6 0.00024 0.00000 0.00005 0.00000 0.00005 0.00029 D7 -0.00186 0.00000 0.00023 0.00000 0.00022 -0.00164 D8 3.13928 0.00000 0.00015 0.00000 0.00015 3.13942 D9 -1.73213 0.00000 -0.00415 0.00001 -0.00413 -1.73626 D10 2.18319 0.00001 -0.00157 0.00034 -0.00124 2.18195 D11 -1.91921 0.00000 0.00812 0.00042 0.00854 -1.91067 D12 -1.92919 0.00000 0.00463 0.00044 0.00507 -1.92412 D13 1.22279 0.00000 0.00818 0.00042 0.00861 1.23140 D14 1.21282 0.00000 0.00470 0.00044 0.00514 1.21796 D15 -1.99379 0.00000 -0.00745 0.00004 -0.00742 -2.00120 D16 2.13790 0.00000 -0.00734 0.00008 -0.00726 2.13064 D17 1.68708 0.00000 -0.00134 -0.00010 -0.00144 1.68565 D18 -1.47036 0.00000 -0.00135 -0.00011 -0.00145 -1.47180 D19 -3.12989 0.00000 0.00005 0.00000 0.00005 -3.12984 D20 -0.00415 0.00000 0.00004 0.00000 0.00005 -0.00410 D21 -0.00049 0.00000 -0.00003 -0.00001 -0.00004 -0.00053 D22 3.12526 0.00000 -0.00004 -0.00002 -0.00005 3.12520 D23 -2.35299 0.00000 -0.00042 0.00008 -0.00034 -2.35333 D24 0.80139 0.00000 -0.00043 0.00008 -0.00035 0.80104 D25 0.77377 0.00000 -0.00043 0.00008 -0.00034 0.77342 D26 -2.35504 0.00000 -0.00044 0.00008 -0.00035 -2.35539 D27 0.94593 0.00000 0.00368 0.00050 0.00417 0.95010 D28 -0.00320 0.00000 -0.00015 0.00000 -0.00015 -0.00335 D29 3.12997 0.00000 -0.00014 0.00000 -0.00015 3.12982 D30 -2.18199 0.00000 0.00367 0.00049 0.00416 -2.17783 D31 -3.13112 0.00000 -0.00017 -0.00001 -0.00016 -3.13128 D32 0.00205 0.00000 -0.00015 -0.00001 -0.00016 0.00189 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013727 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-3.353267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702936 -0.742789 -0.586977 2 1 0 -3.684995 -1.156980 -0.404122 3 1 0 -2.056945 -1.411895 -1.140049 4 6 0 -2.327600 0.463035 -0.178235 5 1 0 -1.342821 0.876166 -0.363464 6 1 0 -2.971824 1.134254 0.372853 7 6 0 1.080797 1.639266 0.574106 8 1 0 0.715421 1.353830 1.551145 9 1 0 0.970745 2.693808 0.368355 10 6 0 1.625486 0.778557 -0.286463 11 1 0 1.995033 1.103469 -1.263363 12 6 0 1.802313 -0.656728 -0.017480 13 1 0 2.784397 -1.049592 -0.295980 14 6 0 0.860393 -1.441677 0.505904 15 1 0 -0.124610 -1.089183 0.784256 16 1 0 1.002288 -2.496898 0.687779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.082080 1.804748 0.000000 4 C 1.327388 2.125557 2.124548 0.000000 5 H 2.126238 3.101792 2.519580 1.083871 0.000000 6 H 2.125291 2.522312 3.099798 1.081322 1.806217 7 C 4.619409 5.611479 4.700355 3.683301 2.708373 8 H 4.544507 5.430552 4.751607 3.611682 2.851359 9 H 5.120429 6.091075 5.319679 4.019227 3.031826 10 C 4.597830 5.653437 4.368866 3.967134 2.970909 11 H 5.092846 6.173381 4.770827 4.502534 3.464499 12 C 4.541916 5.523612 4.089537 4.282043 3.515870 13 H 5.503602 6.471186 4.927708 5.332393 4.554891 14 C 3.792117 4.644325 3.349763 3.776146 3.313963 15 H 2.940754 3.754088 2.746090 2.861632 2.581453 16 H 4.293087 4.995823 3.725198 4.538650 4.240544 6 7 8 9 10 6 H 0.000000 7 C 4.088921 0.000000 8 H 3.877158 1.081470 0.000000 9 H 4.239820 1.080048 1.805470 0.000000 10 C 4.657947 1.333448 2.129779 2.127359 0.000000 11 H 5.229514 2.121131 3.101861 2.498169 1.093831 12 C 5.113938 2.478335 2.772050 3.473682 1.470940 13 H 6.192786 3.299888 3.670009 4.212329 2.164554 14 C 4.619417 3.089569 2.988044 4.139243 2.478438 15 H 3.635870 2.990252 2.694826 3.960278 2.774479 16 H 5.392403 4.138470 3.956741 5.200620 3.473633 11 12 13 14 15 11 H 0.000000 12 C 2.165101 0.000000 13 H 2.488895 1.093798 0.000000 14 C 3.300831 1.333150 2.120976 0.000000 15 H 3.673331 2.131392 3.103353 1.082573 0.000000 16 H 4.213685 2.126888 2.497676 1.080140 1.805787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.807807 -0.426954 -0.267775 2 1 0 -3.805565 -0.710229 0.038268 3 1 0 -2.312674 -1.188302 -0.856068 4 6 0 -2.247467 0.735558 0.042938 5 1 0 -1.247418 1.017369 -0.265707 6 1 0 -2.740826 1.498720 0.628974 7 6 0 1.339891 1.504006 0.370140 8 1 0 1.055023 1.297479 1.392772 9 1 0 1.334336 2.556921 0.129635 10 6 0 1.677657 0.555327 -0.503935 11 1 0 1.971376 0.800493 -1.528674 12 6 0 1.710651 -0.881447 -0.190482 13 1 0 2.601186 -1.401661 -0.554789 14 6 0 0.746383 -1.526495 0.466319 15 1 0 -0.151876 -1.045963 0.832631 16 1 0 0.780588 -2.584793 0.679719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3415517 1.6234364 1.2746259 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7213532886 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000077 0.000185 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705848370104E-01 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 1.0034 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 0.000028610 0.000055652 0.000015469 2 1 -0.000011352 -0.000005043 0.000003224 3 1 0.000006480 -0.000000127 0.000003722 4 6 -0.000028831 -0.000054468 -0.000033722 5 1 0.000005644 -0.000011801 0.000009753 6 1 -0.000003241 0.000011782 0.000005422 7 6 0.000005978 0.000009524 0.000023805 8 1 0.000006169 0.000002760 -0.000018057 9 1 -0.000004256 0.000006455 -0.000003847 10 6 -0.000002058 -0.000010939 0.000016484 11 1 0.000003854 0.000007759 -0.000012876 12 6 0.000062211 0.000020318 -0.000027934 13 1 -0.000020983 0.000010310 -0.000001871 14 6 -0.000052828 -0.000079220 0.000039456 15 1 -0.000011594 0.000015133 -0.000011059 16 1 0.000016197 0.000021905 -0.000007969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079220 RMS 0.000024605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060390 RMS 0.000011644 Search for a local minimum. Step number 59 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -6.14D-08 DEPred=-3.35D-08 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.50D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 1 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00020 0.00026 0.00052 0.00099 Eigenvalues --- 0.00160 0.00179 0.01300 0.01723 0.01856 Eigenvalues --- 0.02066 0.02225 0.02360 0.02496 0.02624 Eigenvalues --- 0.03368 0.03739 0.06065 0.09042 0.10377 Eigenvalues --- 0.13027 0.13935 0.14602 0.15312 0.15866 Eigenvalues --- 0.16127 0.16314 0.17673 0.26565 0.29870 Eigenvalues --- 0.34056 0.34525 0.34870 0.35398 0.35863 Eigenvalues --- 0.35956 0.36567 0.39422 0.41767 0.63830 Eigenvalues --- 0.68954 1.05360 Eigenvalue 1 is 3.51D-05 Eigenvector: R4 D16 D15 D11 D13 1 0.44383 0.37192 0.37108 -0.35899 -0.35898 D9 D12 D14 A10 A9 1 0.20432 -0.18227 -0.18226 -0.16469 -0.16097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.20235046D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.29724 -3.90414 0.80061 0.83524 -0.02895 Iteration 1 RMS(Cart)= 0.00578081 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00001 -0.00004 0.00000 -0.00004 2.04351 R2 2.04483 0.00000 -0.00002 0.00000 -0.00002 2.04481 R3 2.50840 -0.00005 0.00006 -0.00002 0.00003 2.50843 R4 6.33013 0.00000 -0.01707 -0.00248 -0.01956 6.31058 R5 5.18936 -0.00001 -0.00495 -0.00056 -0.00550 5.18386 R6 2.04822 0.00001 -0.00001 -0.00001 -0.00002 2.04820 R7 2.04340 0.00001 -0.00003 0.00000 -0.00003 2.04337 R8 5.11808 0.00001 0.00002 -0.00009 -0.00007 5.11802 R9 5.38829 0.00000 0.00530 0.00095 0.00625 5.39454 R10 2.04368 -0.00002 0.00004 0.00000 0.00003 2.04371 R11 2.04100 0.00001 0.00000 0.00000 0.00000 2.04099 R12 2.51985 0.00001 -0.00002 0.00000 -0.00002 2.51983 R13 2.06704 0.00002 -0.00002 0.00000 -0.00002 2.06702 R14 2.77967 0.00001 -0.00001 0.00001 0.00000 2.77967 R15 2.06698 -0.00002 0.00005 0.00000 0.00005 2.06703 R16 2.51929 0.00006 -0.00005 0.00001 -0.00004 2.51925 R17 2.04577 0.00001 -0.00002 -0.00001 -0.00003 2.04574 R18 2.04117 -0.00002 0.00004 0.00000 0.00004 2.04121 A1 1.97331 0.00000 0.00006 0.00003 0.00009 1.97341 A2 2.15634 0.00000 -0.00001 0.00002 0.00002 2.15636 A3 2.15353 0.00000 -0.00005 -0.00005 -0.00011 2.15342 A4 1.84863 0.00000 0.00386 0.00112 0.00498 1.85362 A5 1.56005 0.00000 0.00193 0.00087 0.00280 1.56285 A6 2.15381 0.00000 0.00001 -0.00006 -0.00006 2.15375 A7 2.15599 0.00000 -0.00006 0.00002 -0.00003 2.15596 A8 1.97338 -0.00001 0.00005 0.00003 0.00009 1.97347 A9 2.60859 0.00001 0.00517 0.00169 0.00685 2.61544 A10 2.22050 0.00001 0.00555 0.00175 0.00729 2.22779 A11 1.68904 0.00000 -0.00032 0.00009 -0.00023 1.68882 A12 1.53104 0.00000 -0.00208 -0.00057 -0.00266 1.52838 A13 1.97728 0.00000 -0.00007 0.00000 -0.00007 1.97721 A14 2.15399 0.00000 0.00007 -0.00001 0.00006 2.15406 A15 2.15186 0.00000 0.00000 0.00001 0.00001 2.15187 A16 2.12076 -0.00001 0.00001 0.00001 0.00003 2.12078 A17 2.16629 0.00001 0.00004 -0.00001 0.00002 2.16631 A18 1.99604 0.00000 -0.00005 0.00000 -0.00005 1.99599 A19 1.99527 0.00000 -0.00002 -0.00002 -0.00003 1.99524 A20 2.16684 -0.00001 0.00001 0.00003 0.00003 2.16687 A21 2.12100 0.00001 0.00001 -0.00001 0.00000 2.12100 A22 2.00115 -0.00001 -0.00423 -0.00070 -0.00494 1.99621 A23 1.77811 0.00001 -0.00034 -0.00003 -0.00037 1.77774 A24 2.15566 -0.00001 -0.00003 -0.00001 -0.00003 2.15563 A25 2.15136 -0.00001 -0.00002 0.00003 0.00001 2.15138 A26 1.97613 0.00002 0.00004 -0.00003 0.00001 1.97615 D1 -2.31135 0.00000 -0.00014 -0.00086 -0.00101 -2.31236 D2 -2.23863 0.00000 0.00030 -0.00061 -0.00032 -2.23895 D3 0.83246 0.00000 -0.00026 -0.00087 -0.00114 0.83132 D4 0.90519 0.00000 0.00018 -0.00062 -0.00045 0.90474 D5 -3.14078 0.00000 0.00017 0.00000 0.00016 -3.14061 D6 0.00029 0.00000 0.00009 0.00000 0.00008 0.00037 D7 -0.00164 0.00000 0.00031 0.00001 0.00031 -0.00133 D8 3.13942 0.00000 0.00022 0.00001 0.00023 3.13965 D9 -1.73626 0.00001 -0.00397 -0.00002 -0.00398 -1.74024 D10 2.18195 0.00001 -0.00042 0.00050 0.00008 2.18204 D11 -1.91067 0.00000 0.00974 0.00092 0.01067 -1.90000 D12 -1.92412 0.00000 0.00616 0.00092 0.00708 -1.91704 D13 1.23140 0.00000 0.00981 0.00092 0.01074 1.24214 D14 1.21796 0.00000 0.00624 0.00092 0.00715 1.22511 D15 -2.00120 0.00000 -0.00763 -0.00001 -0.00765 -2.00885 D16 2.13064 0.00000 -0.00738 0.00004 -0.00734 2.12329 D17 1.68565 0.00000 -0.00176 -0.00029 -0.00205 1.68360 D18 -1.47180 0.00000 -0.00180 -0.00030 -0.00209 -1.47389 D19 -3.12984 0.00000 0.00011 -0.00003 0.00008 -3.12976 D20 -0.00410 0.00000 0.00008 -0.00003 0.00004 -0.00406 D21 -0.00053 0.00000 -0.00001 -0.00003 -0.00003 -0.00056 D22 3.12520 0.00000 -0.00005 -0.00003 -0.00007 3.12513 D23 -2.35333 0.00000 -0.00002 0.00019 0.00017 -2.35316 D24 0.80104 0.00000 -0.00001 0.00017 0.00016 0.80121 D25 0.77342 0.00000 -0.00005 0.00018 0.00013 0.77356 D26 -2.35539 0.00000 -0.00004 0.00017 0.00013 -2.35526 D27 0.95010 0.00000 0.00506 0.00080 0.00585 0.95595 D28 -0.00335 0.00000 -0.00023 -0.00003 -0.00026 -0.00361 D29 3.12982 0.00000 -0.00022 0.00000 -0.00022 3.12960 D30 -2.17783 0.00000 0.00507 0.00078 0.00585 -2.17198 D31 -3.13128 0.00000 -0.00022 -0.00005 -0.00026 -3.13155 D32 0.00189 0.00000 -0.00021 -0.00002 -0.00022 0.00167 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.019024 0.001800 NO RMS Displacement 0.005797 0.001200 NO Predicted change in Energy=-2.778461D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697993 -0.743182 -0.588828 2 1 0 -3.680189 -1.159626 -0.412062 3 1 0 -2.046879 -1.410848 -1.137596 4 6 0 -2.328018 0.463597 -0.177964 5 1 0 -1.343102 0.878980 -0.357255 6 1 0 -2.977225 1.133353 0.369005 7 6 0 1.083188 1.639547 0.575346 8 1 0 0.722801 1.354862 1.554474 9 1 0 0.973464 2.694203 0.370013 10 6 0 1.622010 0.777948 -0.288006 11 1 0 1.986672 1.102146 -1.266966 12 6 0 1.798418 -0.657521 -0.019723 13 1 0 2.778536 -1.051672 -0.303390 14 6 0 0.858323 -1.441188 0.508788 15 1 0 -0.124640 -1.087336 0.792525 16 1 0 0.999774 -2.496621 0.689901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081379 0.000000 3 H 1.082068 1.804775 0.000000 4 C 1.327406 2.125564 2.124494 0.000000 5 H 2.126210 3.101757 2.519434 1.083858 0.000000 6 H 2.125277 2.522297 3.099734 1.081304 1.806244 7 C 4.618445 5.612496 4.694294 3.686009 2.708337 8 H 4.549436 5.438404 4.750528 3.619834 2.854667 9 H 5.120019 6.092629 5.314771 4.021899 3.031572 10 C 4.589854 5.646494 4.355844 3.964045 2.967641 11 H 5.080471 6.161151 4.754093 4.495577 3.459013 12 C 4.533093 5.515539 4.074733 4.278951 3.513390 13 H 5.492633 6.460541 4.910146 5.328102 4.551727 14 C 3.786734 4.639540 3.339415 3.775262 3.313530 15 H 2.940872 3.754755 2.743179 2.863934 2.583223 16 H 4.287560 4.990384 3.714935 4.537651 4.240317 6 7 8 9 10 6 H 0.000000 7 C 4.097043 0.000000 8 H 3.891606 1.081487 0.000000 9 H 4.247846 1.080046 1.805440 0.000000 10 C 4.659500 1.333439 2.129821 2.127354 0.000000 11 H 5.226628 2.121131 3.101895 2.498186 1.093821 12 C 5.115184 2.478343 2.772135 3.473686 1.470941 13 H 6.193160 3.299855 3.670029 4.212284 2.164555 14 C 4.621604 3.089647 2.988264 4.139320 2.478439 15 H 3.639790 2.990302 2.695005 3.960352 2.774458 16 H 5.394090 4.138595 3.957034 5.200738 3.473655 11 12 13 14 15 11 H 0.000000 12 C 2.165059 0.000000 13 H 2.488867 1.093825 0.000000 14 C 3.300760 1.333130 2.120984 0.000000 15 H 3.673278 2.131347 3.103342 1.082559 0.000000 16 H 4.213599 2.126896 2.497699 1.080162 1.805802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.803206 -0.426709 -0.268817 2 1 0 -3.802064 -0.711885 0.031745 3 1 0 -2.302962 -1.187439 -0.853554 4 6 0 -2.247124 0.737263 0.044153 5 1 0 -1.245994 1.020967 -0.259161 6 1 0 -2.745437 1.499772 0.626804 7 6 0 1.343576 1.503464 0.370452 8 1 0 1.064278 1.297400 1.394730 9 1 0 1.338804 2.556435 0.130183 10 6 0 1.674329 0.554267 -0.505725 11 1 0 1.962606 0.798990 -1.532103 12 6 0 1.706259 -0.882634 -0.192735 13 1 0 2.593722 -1.404515 -0.562197 14 6 0 0.744487 -1.525930 0.469385 15 1 0 -0.150611 -1.043658 0.841066 16 1 0 0.777731 -2.584395 0.682213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3373139 1.6262882 1.2767156 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7406115444 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000163 0.000285 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705847054441E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0034 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 0.000043296 0.000081793 0.000032224 2 1 -0.000017138 -0.000009661 0.000004819 3 1 0.000006400 -0.000008149 -0.000008349 4 6 -0.000043500 -0.000077305 -0.000045792 5 1 0.000013290 -0.000010973 0.000015039 6 1 -0.000005873 0.000020009 0.000006382 7 6 0.000004524 0.000018415 0.000042431 8 1 0.000007409 -0.000000845 -0.000030090 9 1 -0.000006631 0.000008239 -0.000007455 10 6 0.000003339 -0.000019529 0.000021535 11 1 0.000002816 0.000012454 -0.000019061 12 6 0.000091489 0.000025991 -0.000039295 13 1 -0.000033547 0.000012678 -0.000003733 14 6 -0.000062584 -0.000099580 0.000052774 15 1 -0.000019586 0.000013621 -0.000015874 16 1 0.000016296 0.000032840 -0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099580 RMS 0.000034317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082909 RMS 0.000016052 Search for a local minimum. Step number 60 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -1.32D-07 DEPred=-2.78D-08 R= 4.74D+00 Trust test= 4.74D+00 RLast= 3.40D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 -1 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00018 0.00022 0.00044 0.00072 Eigenvalues --- 0.00157 0.00162 0.01273 0.01704 0.01884 Eigenvalues --- 0.02057 0.02258 0.02362 0.02497 0.02794 Eigenvalues --- 0.03444 0.03865 0.05743 0.08988 0.10297 Eigenvalues --- 0.12198 0.13995 0.14601 0.15288 0.15915 Eigenvalues --- 0.16149 0.16408 0.17503 0.26529 0.30126 Eigenvalues --- 0.34029 0.34499 0.34875 0.35405 0.35865 Eigenvalues --- 0.35964 0.36599 0.39462 0.43403 0.63980 Eigenvalues --- 0.69190 1.08806 Eigenvalue 1 is 2.87D-05 Eigenvector: R4 D13 D11 D15 D16 1 0.51278 -0.34743 -0.34704 0.30452 0.30161 A10 D14 D12 A9 R5 1 -0.20706 -0.20179 -0.20140 -0.20012 0.16515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.14654603D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.65819 -0.65161 -1.84353 0.00000 0.83695 Iteration 1 RMS(Cart)= 0.01292328 RMS(Int)= 0.00012347 Iteration 2 RMS(Cart)= 0.00014848 RMS(Int)= 0.00004727 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04351 0.00002 -0.00008 0.00000 -0.00008 2.04343 R2 2.04481 0.00001 -0.00005 0.00002 -0.00002 2.04479 R3 2.50843 -0.00007 0.00007 0.00002 0.00007 2.50851 R4 6.31058 0.00000 -0.03736 -0.00423 -0.04166 6.26892 R5 5.18386 -0.00001 -0.01086 0.00053 -0.01024 5.17361 R6 2.04820 0.00002 -0.00005 0.00004 -0.00003 2.04816 R7 2.04337 0.00002 -0.00006 0.00000 -0.00007 2.04330 R8 5.11802 0.00001 -0.00011 -0.00069 -0.00083 5.11719 R9 5.39454 0.00000 0.01211 0.00097 0.01308 5.40762 R10 2.04371 -0.00003 0.00006 0.00000 0.00005 2.04377 R11 2.04099 0.00001 0.00000 0.00000 -0.00001 2.04098 R12 2.51983 0.00002 -0.00004 0.00001 -0.00003 2.51980 R13 2.06702 0.00002 -0.00003 0.00000 -0.00003 2.06699 R14 2.77967 0.00001 0.00000 -0.00002 0.00000 2.77967 R15 2.06703 -0.00003 0.00010 -0.00001 0.00009 2.06712 R16 2.51925 0.00008 -0.00007 -0.00002 -0.00006 2.51919 R17 2.04574 0.00001 -0.00005 -0.00001 -0.00002 2.04572 R18 2.04121 -0.00003 0.00007 0.00000 0.00007 2.04128 A1 1.97341 0.00000 0.00017 -0.00004 0.00018 1.97359 A2 2.15636 0.00000 0.00002 -0.00002 0.00004 2.15640 A3 2.15342 0.00001 -0.00019 0.00007 -0.00022 2.15320 A4 1.85362 0.00000 0.00959 0.00198 0.01154 1.86516 A5 1.56285 0.00000 0.00547 0.00145 0.00693 1.56978 A6 2.15375 0.00001 -0.00009 0.00008 -0.00015 2.15360 A7 2.15596 0.00001 -0.00007 -0.00004 -0.00003 2.15593 A8 1.97347 -0.00001 0.00015 -0.00004 0.00018 1.97365 A9 2.61544 0.00001 0.01307 0.00426 0.01724 2.63267 A10 2.22779 0.00002 0.01392 0.00430 0.01817 2.24596 A11 1.68882 0.00000 -0.00038 0.00063 0.00032 1.68913 A12 1.52838 0.00000 -0.00520 -0.00134 -0.00664 1.52175 A13 1.97721 0.00001 -0.00015 0.00002 -0.00013 1.97708 A14 2.15406 -0.00001 0.00014 0.00000 0.00011 2.15416 A15 2.15187 0.00000 0.00001 -0.00002 0.00002 2.15188 A16 2.12078 -0.00001 0.00004 -0.00002 0.00004 2.12083 A17 2.16631 0.00001 0.00007 0.00000 0.00003 2.16634 A18 1.99599 0.00000 -0.00011 0.00002 -0.00007 1.99592 A19 1.99524 0.00000 -0.00007 0.00004 -0.00001 1.99523 A20 2.16687 -0.00001 0.00006 -0.00003 -0.00002 2.16685 A21 2.12100 0.00001 0.00001 -0.00001 0.00003 2.12103 A22 1.99621 -0.00001 -0.00922 -0.00138 -0.01065 1.98555 A23 1.77774 0.00001 -0.00075 -0.00051 -0.00128 1.77645 A24 2.15563 -0.00001 -0.00007 0.00003 0.00000 2.15564 A25 2.15138 -0.00001 -0.00002 0.00002 -0.00003 2.15134 A26 1.97615 0.00002 0.00009 -0.00006 0.00003 1.97617 D1 -2.31236 0.00000 -0.00218 -0.00275 -0.00497 -2.31734 D2 -2.23895 0.00000 -0.00081 -0.00218 -0.00305 -2.24200 D3 0.83132 0.00001 -0.00244 -0.00272 -0.00521 0.82611 D4 0.90474 0.00000 -0.00107 -0.00215 -0.00329 0.90145 D5 -3.14061 0.00000 0.00033 0.00001 0.00026 -3.14035 D6 0.00037 0.00000 0.00017 -0.00003 0.00013 0.00049 D7 -0.00133 -0.00001 0.00061 -0.00002 0.00052 -0.00081 D8 3.13965 -0.00001 0.00046 -0.00006 0.00039 3.14004 D9 -1.74024 0.00001 -0.00715 0.00011 -0.00695 -1.74719 D10 2.18204 0.00001 0.00054 0.00156 0.00208 2.18412 D11 -1.90000 0.00000 0.02004 0.00086 0.02097 -1.87903 D12 -1.91704 0.00000 0.01342 0.00133 0.01472 -1.90232 D13 1.24214 0.00000 0.02018 0.00089 0.02110 1.26324 D14 1.22511 0.00000 0.01356 0.00136 0.01485 1.23995 D15 -2.00885 0.00000 -0.01411 0.00101 -0.01312 -2.02197 D16 2.12329 0.00001 -0.01351 0.00116 -0.01241 2.11089 D17 1.68360 0.00000 -0.00390 -0.00009 -0.00396 1.67964 D18 -1.47389 0.00000 -0.00399 -0.00008 -0.00402 -1.47791 D19 -3.12976 -0.00001 0.00019 0.00002 0.00020 -3.12955 D20 -0.00406 0.00000 0.00010 0.00003 0.00015 -0.00391 D21 -0.00056 0.00000 -0.00003 0.00003 0.00001 -0.00055 D22 3.12513 0.00001 -0.00012 0.00004 -0.00004 3.12509 D23 -2.35316 -0.00001 0.00046 -0.00015 0.00030 -2.35286 D24 0.80121 0.00000 0.00046 -0.00015 0.00032 0.80152 D25 0.77356 0.00000 0.00038 -0.00014 0.00025 0.77380 D26 -2.35526 0.00000 0.00038 -0.00014 0.00026 -2.35500 D27 0.95595 0.00000 0.01103 0.00237 0.01332 0.96927 D28 -0.00361 0.00001 -0.00052 0.00010 -0.00036 -0.00397 D29 3.12960 0.00000 -0.00044 0.00007 -0.00037 3.12923 D30 -2.17198 0.00000 0.01103 0.00238 0.01333 -2.15865 D31 -3.13155 0.00001 -0.00051 0.00010 -0.00035 -3.13189 D32 0.00167 0.00001 -0.00044 0.00007 -0.00036 0.00131 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.039885 0.001800 NO RMS Displacement 0.012995 0.001200 NO Predicted change in Energy=-1.736252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687926 -0.744225 -0.593071 2 1 0 -3.671192 -1.164080 -0.431207 3 1 0 -2.025772 -1.409890 -1.130927 4 6 0 -2.328667 0.464227 -0.177516 5 1 0 -1.342633 0.882961 -0.342167 6 1 0 -2.988625 1.131977 0.358870 7 6 0 1.088767 1.640302 0.578401 8 1 0 0.740005 1.357062 1.562177 9 1 0 0.979520 2.695215 0.374156 10 6 0 1.614193 0.776921 -0.291375 11 1 0 1.967482 1.099748 -1.274930 12 6 0 1.789863 -0.658974 -0.024903 13 1 0 2.765355 -1.055947 -0.320519 14 6 0 0.854149 -1.439839 0.515316 15 1 0 -0.124129 -1.083087 0.811308 16 1 0 0.994753 -2.495729 0.694650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.082057 1.804837 0.000000 4 C 1.327445 2.125586 2.124394 0.000000 5 H 2.126147 3.101692 2.519124 1.083841 0.000000 6 H 2.125263 2.522300 3.099623 1.081270 1.806309 7 C 4.617546 5.616145 4.682502 3.692346 2.707899 8 H 4.561931 5.457875 4.749564 3.638741 2.861587 9 H 5.120101 6.096875 5.305557 4.028120 3.031464 10 C 4.573089 5.632259 4.328550 3.956879 2.959163 11 H 5.053514 6.134447 4.718591 4.479409 3.445853 12 C 4.514497 5.499395 4.043048 4.271670 3.505817 13 H 5.468979 6.438407 4.872056 5.317935 4.542620 14 C 3.776069 4.631485 3.317372 3.773036 3.310064 15 H 2.942816 3.759263 2.737759 2.869135 2.584685 16 H 4.276461 4.981153 3.692607 4.535100 4.237205 6 7 8 9 10 6 H 0.000000 7 C 4.114816 0.000000 8 H 3.924448 1.081515 0.000000 9 H 4.264988 1.080043 1.805385 0.000000 10 C 4.662062 1.333420 2.129888 2.127344 0.000000 11 H 5.218557 2.121127 3.101950 2.498213 1.093806 12 C 5.117493 2.478342 2.772260 3.473685 1.470939 13 H 6.193292 3.299813 3.670041 4.212244 2.164585 14 C 4.626621 3.089708 2.988579 4.139362 2.478396 15 H 3.649184 2.990353 2.695340 3.960392 2.774402 16 H 5.398175 4.138733 3.957461 5.200851 3.473643 11 12 13 14 15 11 H 0.000000 12 C 2.164999 0.000000 13 H 2.488880 1.093874 0.000000 14 C 3.300606 1.333098 2.121015 0.000000 15 H 3.673145 2.131311 3.103367 1.082548 0.000000 16 H 4.213420 2.126882 2.497714 1.080201 1.805842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.794063 -0.425654 -0.270830 2 1 0 -3.796140 -0.713176 0.016332 3 1 0 -2.283017 -1.186286 -0.846257 4 6 0 -2.246010 0.740880 0.046890 5 1 0 -1.241657 1.026853 -0.243290 6 1 0 -2.754806 1.503257 0.620522 7 6 0 1.352447 1.502053 0.371145 8 1 0 1.086099 1.296843 1.399067 9 1 0 1.349394 2.555171 0.131509 10 6 0 1.666940 0.551822 -0.509857 11 1 0 1.942576 0.795722 -1.539881 12 6 0 1.696374 -0.885392 -0.198068 13 1 0 2.576531 -1.411142 -0.579476 14 6 0 0.740452 -1.524612 0.476290 15 1 0 -0.147286 -1.038381 0.860232 16 1 0 0.771472 -2.583445 0.687821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3285528 1.6321407 1.2811377 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7814689095 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 -0.000418 0.000716 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705844680869E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0034 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 0.000071586 0.000134889 0.000063611 2 1 -0.000027429 -0.000017148 0.000006979 3 1 0.000005330 -0.000021405 -0.000027518 4 6 -0.000069118 -0.000127268 -0.000069317 5 1 0.000023867 -0.000006627 0.000022844 6 1 -0.000010425 0.000033857 0.000007732 7 6 0.000001461 0.000035114 0.000076815 8 1 0.000007715 -0.000006449 -0.000050654 9 1 -0.000009410 0.000012550 -0.000013031 10 6 0.000018480 -0.000031955 0.000025436 11 1 -0.000000104 0.000019332 -0.000030022 12 6 0.000134849 0.000038815 -0.000058668 13 1 -0.000057012 0.000018916 -0.000003943 14 6 -0.000082986 -0.000142741 0.000073425 15 1 -0.000020341 0.000009429 -0.000024562 16 1 0.000013538 0.000050690 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142741 RMS 0.000052975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122394 RMS 0.000024684 Search for a local minimum. Step number 61 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -2.37D-07 DEPred=-1.74D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.17D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00003 0.00014 0.00022 0.00039 0.00067 Eigenvalues --- 0.00153 0.00162 0.01255 0.01693 0.01892 Eigenvalues --- 0.02028 0.02292 0.02361 0.02494 0.02842 Eigenvalues --- 0.03498 0.03965 0.05519 0.08979 0.10210 Eigenvalues --- 0.11935 0.14043 0.14588 0.15271 0.15928 Eigenvalues --- 0.16157 0.16443 0.17273 0.26450 0.30323 Eigenvalues --- 0.33989 0.34493 0.34870 0.35408 0.35867 Eigenvalues --- 0.35969 0.36616 0.39480 0.43348 0.63920 Eigenvalues --- 0.69382 1.04510 Eigenvalue 1 is 2.53D-05 Eigenvector: R4 D13 D11 D15 D16 1 0.55074 -0.33763 -0.33759 0.24954 0.24484 D14 D12 A10 A9 R5 1 -0.21662 -0.21658 -0.21497 -0.20492 0.18590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-4.97451863D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12883 1.37490 -0.05587 -5.44434 3.99649 Iteration 1 RMS(Cart)= 0.01012011 RMS(Int)= 0.00007190 Iteration 2 RMS(Cart)= 0.00008403 RMS(Int)= 0.00004511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 0.00003 -0.00004 0.00001 -0.00003 2.04340 R2 2.04479 0.00003 -0.00005 0.00001 -0.00005 2.04475 R3 2.50851 -0.00010 0.00003 0.00000 0.00000 2.50851 R4 6.26892 0.00000 -0.02616 -0.00707 -0.03330 6.23563 R5 5.17361 -0.00001 -0.00774 -0.00395 -0.01162 5.16199 R6 2.04816 0.00003 -0.00003 0.00003 -0.00003 2.04814 R7 2.04330 0.00003 -0.00003 0.00001 -0.00003 2.04328 R8 5.11719 0.00002 -0.00045 -0.00022 -0.00068 5.11651 R9 5.40762 -0.00001 0.00914 0.00233 0.01147 5.41909 R10 2.04377 -0.00004 0.00003 -0.00001 0.00001 2.04378 R11 2.04098 0.00002 0.00001 0.00000 0.00001 2.04100 R12 2.51980 0.00003 -0.00003 0.00001 -0.00001 2.51979 R13 2.06699 0.00003 0.00001 0.00000 0.00001 2.06700 R14 2.77967 0.00001 0.00001 -0.00002 0.00001 2.77968 R15 2.06712 -0.00006 0.00005 -0.00001 0.00004 2.06717 R16 2.51919 0.00012 -0.00002 0.00000 0.00000 2.51919 R17 2.04572 0.00001 -0.00003 -0.00006 -0.00006 2.04566 R18 2.04128 -0.00005 0.00003 0.00000 0.00003 2.04131 A1 1.97359 -0.00001 0.00013 -0.00005 0.00014 1.97372 A2 2.15640 0.00000 0.00000 -0.00003 0.00003 2.15643 A3 2.15320 0.00002 -0.00013 0.00009 -0.00017 2.15303 A4 1.86516 -0.00001 0.00812 0.00385 0.01192 1.87708 A5 1.56978 -0.00001 0.00542 0.00353 0.00894 1.57873 A6 2.15360 0.00001 -0.00008 0.00010 -0.00013 2.15348 A7 2.15593 0.00001 -0.00003 -0.00004 0.00001 2.15594 A8 1.97365 -0.00002 0.00010 -0.00006 0.00012 1.97377 A9 2.63267 0.00002 0.01186 0.00233 0.01414 2.64682 A10 2.24596 0.00002 0.01250 0.00244 0.01489 2.26085 A11 1.68913 -0.00001 0.00048 0.00022 0.00074 1.68987 A12 1.52175 0.00000 -0.00481 -0.00142 -0.00629 1.51545 A13 1.97708 0.00002 -0.00012 0.00001 -0.00010 1.97698 A14 2.15416 -0.00001 0.00013 -0.00001 0.00009 2.15425 A15 2.15188 0.00000 -0.00002 -0.00001 0.00001 2.15189 A16 2.12083 -0.00002 0.00001 -0.00004 0.00000 2.12082 A17 2.16634 0.00001 0.00010 0.00002 0.00006 2.16640 A18 1.99592 0.00001 -0.00011 0.00002 -0.00006 1.99586 A19 1.99523 0.00000 -0.00009 0.00001 -0.00006 1.99517 A20 2.16685 -0.00001 0.00008 0.00005 0.00008 2.16693 A21 2.12103 0.00001 0.00001 -0.00005 -0.00002 2.12101 A22 1.98555 -0.00001 -0.00608 -0.00005 -0.00616 1.97939 A23 1.77645 0.00002 -0.00078 -0.00107 -0.00188 1.77457 A24 2.15564 -0.00001 -0.00011 0.00001 -0.00007 2.15557 A25 2.15134 0.00000 -0.00012 0.00004 -0.00010 2.15124 A26 1.97617 0.00001 0.00023 -0.00005 0.00017 1.97634 D1 -2.31734 0.00000 -0.00472 -0.00337 -0.00816 -2.32549 D2 -2.24200 0.00000 -0.00318 -0.00201 -0.00522 -2.24722 D3 0.82611 0.00001 -0.00488 -0.00334 -0.00829 0.81783 D4 0.90145 0.00001 -0.00335 -0.00197 -0.00535 0.89611 D5 -3.14035 0.00000 0.00022 0.00002 0.00017 -3.14018 D6 0.00049 0.00000 0.00014 -0.00004 0.00009 0.00058 D7 -0.00081 -0.00001 0.00040 -0.00002 0.00031 -0.00050 D8 3.14004 -0.00001 0.00033 -0.00008 0.00023 3.14026 D9 -1.74719 0.00001 -0.00241 0.00400 0.00169 -1.74550 D10 2.18412 0.00001 0.00294 0.00487 0.00781 2.19193 D11 -1.87903 -0.00001 0.01153 0.00207 0.01365 -1.86538 D12 -1.90232 0.00001 0.00885 0.00370 0.01253 -1.88979 D13 1.26324 0.00000 0.01160 0.00212 0.01373 1.27697 D14 1.23995 0.00001 0.00891 0.00375 0.01261 1.25256 D15 -2.02197 0.00001 -0.00565 0.00330 -0.00238 -2.02435 D16 2.11089 0.00001 -0.00510 0.00346 -0.00172 2.10917 D17 1.67964 -0.00001 -0.00252 -0.00065 -0.00316 1.67647 D18 -1.47791 0.00000 -0.00262 -0.00066 -0.00325 -1.48116 D19 -3.12955 -0.00001 0.00019 -0.00001 0.00017 -3.12938 D20 -0.00391 0.00000 0.00009 -0.00002 0.00008 -0.00383 D21 -0.00055 0.00000 0.00005 0.00002 0.00008 -0.00047 D22 3.12509 0.00001 -0.00005 0.00001 -0.00001 3.12507 D23 -2.35286 -0.00001 0.00113 -0.00079 0.00033 -2.35253 D24 0.80152 -0.00001 0.00117 -0.00083 0.00033 0.80185 D25 0.77380 0.00000 0.00104 -0.00080 0.00024 0.77405 D26 -2.35500 0.00000 0.00108 -0.00084 0.00025 -2.35475 D27 0.96927 0.00000 0.00768 0.00182 0.00944 0.97871 D28 -0.00397 0.00001 -0.00039 0.00007 -0.00027 -0.00424 D29 3.12923 0.00001 -0.00033 0.00016 -0.00016 3.12907 D30 -2.15865 0.00000 0.00772 0.00178 0.00944 -2.14921 D31 -3.13189 0.00002 -0.00034 0.00003 -0.00026 -3.13215 D32 0.00131 0.00001 -0.00028 0.00012 -0.00016 0.00115 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.029002 0.001800 NO RMS Displacement 0.010137 0.001200 NO Predicted change in Energy=-1.442889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681762 -0.745315 -0.594716 2 1 0 -3.667094 -1.164942 -0.445421 3 1 0 -2.011406 -1.412901 -1.119831 4 6 0 -2.329085 0.465089 -0.179195 5 1 0 -1.340938 0.883499 -0.331449 6 1 0 -2.997028 1.134814 0.344669 7 6 0 1.092811 1.640576 0.582044 8 1 0 0.753435 1.357556 1.569167 9 1 0 0.983353 2.695784 0.379412 10 6 0 1.608045 0.776724 -0.293338 11 1 0 1.952135 1.099445 -1.280189 12 6 0 1.783929 -0.659617 -0.029394 13 1 0 2.755902 -1.057962 -0.334683 14 6 0 0.852264 -1.439353 0.519392 15 1 0 -0.122410 -1.081147 0.825242 16 1 0 0.992990 -2.495609 0.696552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081320 0.000000 3 H 1.082033 1.804886 0.000000 4 C 1.327447 2.125593 2.124279 0.000000 5 H 2.126065 3.101629 2.518835 1.083828 0.000000 6 H 2.125258 2.522322 3.099527 1.081256 1.806358 7 C 4.617861 5.619903 4.675069 3.697381 2.707539 8 H 4.572202 5.473814 4.748736 3.654476 2.867659 9 H 5.120854 6.100181 5.300717 4.032404 3.031835 10 C 4.561784 5.623191 4.310217 3.951092 2.951161 11 H 5.034483 6.115555 4.695451 4.465808 3.433813 12 C 4.502148 5.490180 4.020082 4.266648 3.498177 13 H 5.452849 6.424841 4.844551 5.310457 4.533584 14 C 3.769916 4.629337 3.299752 3.773049 3.306011 15 H 2.946074 3.766482 2.731608 2.875613 2.585069 16 H 4.270212 4.979072 3.673950 4.535289 4.233484 6 7 8 9 10 6 H 0.000000 7 C 4.127824 0.000000 8 H 3.951580 1.081521 0.000000 9 H 4.275659 1.080048 1.805334 0.000000 10 C 4.662829 1.333416 2.129940 2.127351 0.000000 11 H 5.209187 2.121125 3.101988 2.498221 1.093811 12 C 5.120299 2.478384 2.772418 3.473724 1.470945 13 H 6.194029 3.299752 3.670047 4.212181 2.164569 14 C 4.633995 3.089943 2.989062 4.139581 2.478453 15 H 3.661265 2.990599 2.695886 3.960641 2.774415 16 H 5.405927 4.138974 3.957996 5.201080 3.473664 11 12 13 14 15 11 H 0.000000 12 C 2.164967 0.000000 13 H 2.488861 1.093897 0.000000 14 C 3.300561 1.333099 2.121024 0.000000 15 H 3.673086 2.131248 3.103328 1.082518 0.000000 16 H 4.213298 2.126840 2.497626 1.080216 1.805930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.788413 -0.425441 -0.270258 2 1 0 -3.793911 -0.711982 0.005643 3 1 0 -2.269180 -1.189213 -0.834035 4 6 0 -2.245395 0.743532 0.047154 5 1 0 -1.237609 1.028414 -0.231937 6 1 0 -2.762132 1.509079 0.609324 7 6 0 1.358898 1.500961 0.372730 8 1 0 1.102974 1.295469 1.403246 9 1 0 1.356487 2.554368 0.134335 10 6 0 1.661089 0.550807 -0.512643 11 1 0 1.926535 0.795073 -1.545259 12 6 0 1.689520 -0.886871 -0.202885 13 1 0 2.564167 -1.414691 -0.594051 14 6 0 0.738804 -1.524200 0.480567 15 1 0 -0.143338 -1.035816 0.874458 16 1 0 0.768993 -2.583432 0.690289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3217820 1.6359239 1.2838621 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8061349683 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000380 0.000438 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705841948761E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 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 0.000071169 0.000146734 0.000079140 2 1 -0.000029251 -0.000020931 0.000007304 3 1 0.000008804 -0.000039008 -0.000045222 4 6 -0.000079574 -0.000132064 -0.000071473 5 1 0.000033596 0.000001479 0.000027942 6 1 -0.000011112 0.000039437 0.000006468 7 6 0.000003679 0.000038403 0.000087960 8 1 0.000005234 -0.000013254 -0.000059506 9 1 -0.000009161 0.000012193 -0.000016725 10 6 0.000024144 -0.000036916 0.000031292 11 1 -0.000005534 0.000020354 -0.000032525 12 6 0.000146886 0.000040962 -0.000063011 13 1 -0.000066212 0.000019930 -0.000005413 14 6 -0.000066535 -0.000136569 0.000074010 15 1 -0.000029859 0.000001988 -0.000026347 16 1 0.000003725 0.000057261 0.000006105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146886 RMS 0.000056602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125292 RMS 0.000026251 Search for a local minimum. Step number 62 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.73D-07 DEPred=-1.44D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 5.71D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00002 0.00011 0.00020 0.00034 0.00067 Eigenvalues --- 0.00151 0.00159 0.01232 0.01688 0.01893 Eigenvalues --- 0.01983 0.02310 0.02365 0.02498 0.02944 Eigenvalues --- 0.03551 0.04120 0.05422 0.08996 0.10193 Eigenvalues --- 0.11779 0.14080 0.14580 0.15254 0.15946 Eigenvalues --- 0.16161 0.16514 0.17132 0.26443 0.30551 Eigenvalues --- 0.33935 0.34488 0.34865 0.35393 0.35866 Eigenvalues --- 0.35973 0.36621 0.39366 0.43431 0.63934 Eigenvalues --- 0.69485 0.92744 Eigenvalue 1 is 2.31D-05 Eigenvector: R4 D11 D13 A10 A9 1 0.58062 -0.29913 -0.29908 -0.25148 -0.24012 D12 D14 R5 A4 D27 1 -0.22047 -0.22042 0.18408 -0.17696 -0.17107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-6.28319234D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.69615 -0.84056 -2.20650 0.00000 1.35091 Iteration 1 RMS(Cart)= 0.01923594 RMS(Int)= 0.00024161 Iteration 2 RMS(Cart)= 0.00032020 RMS(Int)= 0.00006485 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04340 0.00004 -0.00001 0.00001 0.00000 2.04340 R2 2.04475 0.00005 -0.00006 0.00009 -0.00003 2.04472 R3 2.50851 -0.00010 -0.00004 0.00006 0.00002 2.50853 R4 6.23563 0.00001 -0.04749 -0.00982 -0.05734 6.17829 R5 5.16199 -0.00001 -0.01628 -0.00310 -0.01943 5.14256 R6 2.04814 0.00004 -0.00003 0.00013 0.00017 2.04831 R7 2.04328 0.00003 -0.00002 0.00001 0.00000 2.04327 R8 5.11651 0.00002 -0.00187 0.00169 -0.00010 5.11640 R9 5.41909 -0.00001 0.01698 0.00389 0.02087 5.43996 R10 2.04378 -0.00005 -0.00002 -0.00001 -0.00002 2.04376 R11 2.04100 0.00002 0.00003 0.00000 0.00003 2.04102 R12 2.51979 0.00003 0.00000 0.00001 0.00004 2.51983 R13 2.06700 0.00003 0.00005 0.00001 0.00006 2.06707 R14 2.77968 0.00001 0.00002 -0.00007 -0.00002 2.77966 R15 2.06717 -0.00006 0.00002 -0.00006 -0.00004 2.06713 R16 2.51919 0.00013 0.00007 -0.00005 -0.00002 2.51917 R17 2.04566 0.00001 -0.00005 -0.00002 -0.00011 2.04555 R18 2.04131 -0.00005 0.00001 -0.00004 -0.00003 2.04128 A1 1.97372 -0.00002 0.00020 -0.00018 0.00009 1.97381 A2 2.15643 0.00000 0.00007 -0.00012 0.00002 2.15646 A3 2.15303 0.00002 -0.00026 0.00029 -0.00011 2.15291 A4 1.87708 -0.00001 0.01979 0.00361 0.02321 1.90030 A5 1.57873 -0.00001 0.01591 0.00282 0.01865 1.59738 A6 2.15348 0.00001 -0.00026 0.00033 0.00005 2.15352 A7 2.15594 0.00002 0.00008 -0.00012 -0.00003 2.15591 A8 1.97377 -0.00002 0.00018 -0.00021 -0.00002 1.97375 A9 2.64682 0.00001 0.02478 0.00378 0.02865 2.67547 A10 2.26085 0.00002 0.02587 0.00401 0.02993 2.29078 A11 1.68987 -0.00001 0.00245 0.00136 0.00369 1.69356 A12 1.51545 0.00000 -0.01103 -0.00243 -0.01330 1.50215 A13 1.97698 0.00002 -0.00012 0.00007 -0.00011 1.97687 A14 2.15425 -0.00002 0.00011 0.00000 0.00016 2.15441 A15 2.15189 0.00000 0.00001 -0.00007 -0.00005 2.15184 A16 2.12082 -0.00002 -0.00004 -0.00009 -0.00012 2.12070 A17 2.16640 0.00001 0.00010 0.00007 0.00016 2.16656 A18 1.99586 0.00001 -0.00007 0.00002 -0.00004 1.99582 A19 1.99517 0.00000 -0.00008 0.00005 -0.00001 1.99516 A20 2.16693 -0.00001 0.00009 -0.00002 0.00005 2.16698 A21 2.12101 0.00001 -0.00002 -0.00003 -0.00003 2.12098 A22 1.97939 -0.00001 -0.00800 -0.00028 -0.00831 1.97108 A23 1.77457 0.00001 -0.00354 -0.00243 -0.00595 1.76862 A24 2.15557 -0.00001 -0.00009 0.00002 -0.00015 2.15543 A25 2.15124 0.00000 -0.00028 0.00012 -0.00010 2.15114 A26 1.97634 0.00000 0.00037 -0.00014 0.00025 1.97659 D1 -2.32549 0.00000 -0.01783 -0.00431 -0.02225 -2.34775 D2 -2.24722 0.00000 -0.01236 -0.00301 -0.01526 -2.26247 D3 0.81783 0.00001 -0.01795 -0.00423 -0.02228 0.79554 D4 0.89611 0.00001 -0.01249 -0.00292 -0.01529 0.88082 D5 -3.14018 0.00000 0.00013 -0.00005 0.00009 -3.14009 D6 0.00058 0.00000 0.00007 -0.00005 0.00001 0.00059 D7 -0.00050 -0.00001 0.00026 -0.00015 0.00013 -0.00037 D8 3.14026 -0.00001 0.00021 -0.00015 0.00005 3.14031 D9 -1.74550 0.00001 0.00788 0.00303 0.01099 -1.73451 D10 2.19193 0.00000 0.01658 0.00503 0.02165 2.21357 D11 -1.86538 0.00000 0.01515 0.00252 0.01750 -1.84788 D12 -1.88979 0.00001 0.01743 0.00396 0.02148 -1.86831 D13 1.27697 0.00000 0.01520 0.00252 0.01757 1.29454 D14 1.25256 0.00001 0.01748 0.00396 0.02155 1.27410 D15 -2.02435 0.00001 0.00509 0.00288 0.00790 -2.01645 D16 2.10917 0.00001 0.00621 0.00320 0.00932 2.11849 D17 1.67647 -0.00001 -0.00404 -0.00003 -0.00413 1.67235 D18 -1.48116 0.00000 -0.00418 0.00005 -0.00422 -1.48539 D19 -3.12938 -0.00001 0.00028 -0.00020 0.00009 -3.12929 D20 -0.00383 -0.00001 0.00014 -0.00012 0.00000 -0.00384 D21 -0.00047 0.00000 0.00025 -0.00006 0.00015 -0.00032 D22 3.12507 0.00001 0.00011 0.00001 0.00006 3.12513 D23 -2.35253 -0.00001 0.00104 -0.00131 -0.00027 -2.35280 D24 0.80185 0.00000 0.00108 -0.00131 -0.00026 0.80160 D25 0.77405 0.00000 0.00091 -0.00124 -0.00036 0.77369 D26 -2.35475 0.00000 0.00095 -0.00124 -0.00034 -2.35510 D27 0.97871 0.00000 0.01386 0.00411 0.01801 0.99672 D28 -0.00424 0.00002 -0.00021 0.00028 0.00006 -0.00417 D29 3.12907 0.00001 -0.00010 0.00023 0.00014 3.12921 D30 -2.14921 0.00000 0.01391 0.00411 0.01803 -2.13118 D31 -3.13215 0.00002 -0.00016 0.00028 0.00008 -3.13207 D32 0.00115 0.00001 -0.00005 0.00022 0.00016 0.00131 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.061308 0.001800 NO RMS Displacement 0.019266 0.001200 NO Predicted change in Energy=-2.676576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673451 -0.748545 -0.596553 2 1 0 -3.664176 -1.163539 -0.472071 3 1 0 -1.989910 -1.423868 -1.094020 4 6 0 -2.329256 0.465354 -0.184089 5 1 0 -1.335578 0.879180 -0.311503 6 1 0 -3.010273 1.142847 0.312227 7 6 0 1.100912 1.641367 0.590192 8 1 0 0.778578 1.357632 1.582794 9 1 0 0.991084 2.697306 0.391524 10 6 0 1.597463 0.777625 -0.296059 11 1 0 1.924656 1.101358 -1.288349 12 6 0 1.773676 -0.659787 -0.038307 13 1 0 2.738586 -1.060487 -0.362280 14 6 0 0.849888 -1.437816 0.525975 15 1 0 -0.117798 -1.077164 0.850361 16 1 0 0.990742 -2.494820 0.698423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081320 0.000000 3 H 1.082018 1.804927 0.000000 4 C 1.327459 2.125615 2.124215 0.000000 5 H 2.126181 3.101749 2.518831 1.083919 0.000000 6 H 2.125252 2.522326 3.099467 1.081255 1.806422 7 C 4.622322 5.630450 4.667485 3.707907 2.707484 8 H 4.593696 5.506073 4.750432 3.684653 2.878704 9 H 5.126304 6.109285 5.298795 4.041979 3.035323 10 C 4.545349 5.611055 4.283988 3.940706 2.934839 11 H 5.004329 6.085319 4.662440 4.440682 3.410677 12 C 4.482907 5.478335 3.982829 4.256905 3.480017 13 H 5.426079 6.404532 4.798558 5.295560 4.512615 14 C 3.761527 4.631209 3.269408 3.772692 3.293342 15 H 2.955150 3.785906 2.721327 2.887904 2.580736 16 H 4.260604 4.981026 3.639240 4.534736 4.220851 6 7 8 9 10 6 H 0.000000 7 C 4.150618 0.000000 8 H 4.001983 1.081510 0.000000 9 H 4.293423 1.080063 1.805272 0.000000 10 C 4.662041 1.333437 2.130039 2.127355 0.000000 11 H 5.188168 2.121103 3.102037 2.498115 1.093845 12 C 5.124308 2.478494 2.772755 3.473799 1.470932 13 H 6.193466 3.299878 3.670456 4.212243 2.164533 14 C 4.648264 3.090066 2.989396 4.139716 2.478464 15 H 3.685709 2.990545 2.695957 3.960653 2.774282 16 H 5.421244 4.139069 3.958347 5.201187 3.473614 11 12 13 14 15 11 H 0.000000 12 C 2.164955 0.000000 13 H 2.488706 1.093878 0.000000 14 C 3.300651 1.333089 2.120979 0.000000 15 H 3.673099 2.131105 3.103176 1.082457 0.000000 16 H 4.213306 2.126758 2.497470 1.080201 1.806015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.781496 -0.423784 -0.267045 2 1 0 -3.794765 -0.703329 -0.013290 3 1 0 -2.249777 -1.197694 -0.804728 4 6 0 -2.243528 0.748696 0.046045 5 1 0 -1.227835 1.026605 -0.210893 6 1 0 -2.772624 1.524394 0.582200 7 6 0 1.372802 1.498129 0.376322 8 1 0 1.135647 1.291435 1.411067 9 1 0 1.372531 2.552225 0.140909 10 6 0 1.651549 0.548639 -0.517447 11 1 0 1.898495 0.794360 -1.554335 12 6 0 1.676757 -0.890127 -0.212558 13 1 0 2.540054 -1.422332 -0.622489 14 6 0 0.735634 -1.523482 0.487640 15 1 0 -0.135325 -1.030597 0.900204 16 1 0 0.763288 -2.583501 0.693621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3115856 1.6411429 1.2877967 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8417486257 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000353 -0.000794 0.001109 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705836983906E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0034 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 0.000074965 0.000178458 0.000091446 2 1 -0.000023871 -0.000018023 0.000007204 3 1 0.000018766 -0.000050507 -0.000054696 4 6 -0.000063967 -0.000128644 -0.000069188 5 1 -0.000003144 -0.000021596 0.000023082 6 1 -0.000008729 0.000038078 0.000004273 7 6 0.000008795 0.000019604 0.000072419 8 1 0.000005047 -0.000022559 -0.000063315 9 1 -0.000006520 0.000010677 -0.000017251 10 6 0.000025979 -0.000005332 0.000033895 11 1 -0.000012424 0.000015132 -0.000026621 12 6 0.000157920 0.000063231 -0.000068540 13 1 -0.000051222 0.000016559 -0.000007080 14 6 -0.000066979 -0.000130594 0.000076333 15 1 -0.000044889 -0.000010365 -0.000012319 16 1 -0.000009727 0.000045879 0.000010359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178458 RMS 0.000058244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158223 RMS 0.000029341 Search for a local minimum. Step number 63 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -4.96D-07 DEPred=-2.68D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.07D-01 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00010 0.00023 0.00032 0.00066 Eigenvalues --- 0.00144 0.00158 0.01209 0.01658 0.01835 Eigenvalues --- 0.01937 0.02319 0.02371 0.02491 0.02785 Eigenvalues --- 0.03489 0.03816 0.05469 0.08958 0.10196 Eigenvalues --- 0.11828 0.14079 0.14601 0.15274 0.15939 Eigenvalues --- 0.16158 0.16544 0.17035 0.26447 0.30404 Eigenvalues --- 0.33803 0.34465 0.34849 0.35380 0.35864 Eigenvalues --- 0.35976 0.36597 0.39279 0.40771 0.63750 Eigenvalues --- 0.69955 0.89258 Eigenvalue 1 is 2.08D-05 Eigenvector: R4 D11 D13 A10 D12 1 -0.58566 0.28573 0.28481 0.23719 0.23392 D14 A9 R5 A4 R9 1 0.23300 0.22422 -0.21662 0.19620 0.17962 Eigenvalue 2 is 9.76D-05 Eigenvector: D16 D15 D9 D10 R9 1 0.48030 0.46575 0.34614 0.34547 0.21555 D11 D13 D3 D1 A22 1 -0.20920 -0.20457 -0.18132 -0.18100 0.11646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-7.81569505D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06404 1.18967 -1.70915 -0.90761 1.36305 Iteration 1 RMS(Cart)= 0.00564078 RMS(Int)= 0.00012075 Iteration 2 RMS(Cart)= 0.00003778 RMS(Int)= 0.00011505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04340 0.00003 0.00005 0.00000 0.00005 2.04345 R2 2.04472 0.00006 -0.00002 0.00016 0.00009 2.04481 R3 2.50853 -0.00012 -0.00007 -0.00008 -0.00010 2.50843 R4 6.17829 0.00000 0.00021 -0.01148 -0.01115 6.16714 R5 5.14256 -0.00001 -0.00365 -0.00469 -0.00855 5.13402 R6 2.04831 0.00001 0.00003 -0.00005 0.00008 2.04839 R7 2.04327 0.00003 0.00004 0.00000 0.00005 2.04332 R8 5.11640 0.00003 -0.00039 0.00188 0.00158 5.11798 R9 5.43996 -0.00001 0.00125 0.00410 0.00535 5.44531 R10 2.04376 -0.00005 -0.00006 -0.00004 -0.00006 2.04370 R11 2.04102 0.00001 0.00002 0.00000 0.00002 2.04104 R12 2.51983 0.00000 0.00003 -0.00004 0.00002 2.51985 R13 2.06707 0.00002 0.00006 -0.00001 0.00005 2.06712 R14 2.77966 0.00001 0.00001 -0.00002 -0.00003 2.77963 R15 2.06713 -0.00005 -0.00006 -0.00004 -0.00010 2.06703 R16 2.51917 0.00016 0.00008 0.00013 0.00012 2.51929 R17 2.04555 0.00002 -0.00003 0.00012 -0.00002 2.04553 R18 2.04128 -0.00004 -0.00005 -0.00003 -0.00009 2.04120 A1 1.97381 -0.00002 -0.00003 0.00001 -0.00009 1.97373 A2 2.15646 -0.00001 0.00000 0.00004 -0.00003 2.15643 A3 2.15291 0.00003 0.00003 -0.00005 0.00012 2.15303 A4 1.90030 -0.00002 0.00438 0.00341 0.00773 1.90803 A5 1.59738 -0.00002 0.00543 0.00236 0.00771 1.60509 A6 2.15352 0.00000 -0.00001 -0.00024 0.00005 2.15357 A7 2.15591 0.00002 0.00006 0.00016 0.00008 2.15599 A8 1.97375 -0.00002 -0.00005 0.00008 -0.00012 1.97363 A9 2.67547 0.00002 0.00238 0.00297 0.00554 2.68100 A10 2.29078 0.00002 0.00238 0.00329 0.00583 2.29661 A11 1.69356 -0.00001 0.00133 0.00010 0.00124 1.69480 A12 1.50215 0.00001 -0.00209 -0.00141 -0.00321 1.49895 A13 1.97687 0.00003 0.00002 0.00009 0.00005 1.97692 A14 2.15441 -0.00002 -0.00001 -0.00012 -0.00001 2.15440 A15 2.15184 -0.00001 -0.00001 0.00003 -0.00004 2.15181 A16 2.12070 -0.00001 -0.00007 0.00002 -0.00010 2.12060 A17 2.16656 -0.00001 0.00005 -0.00009 0.00006 2.16662 A18 1.99582 0.00001 0.00002 0.00007 0.00004 1.99586 A19 1.99516 0.00000 -0.00003 0.00002 -0.00005 1.99511 A20 2.16698 -0.00002 0.00007 -0.00004 0.00013 2.16711 A21 2.12098 0.00001 -0.00005 0.00002 -0.00008 2.12090 A22 1.97108 -0.00002 0.00333 -0.00171 0.00167 1.97275 A23 1.76862 0.00001 -0.00165 -0.00103 -0.00260 1.76603 A24 2.15543 0.00001 -0.00006 0.00014 -0.00006 2.15537 A25 2.15114 0.00001 -0.00014 0.00006 0.00004 2.15118 A26 1.97659 -0.00002 0.00020 -0.00020 0.00001 1.97661 D1 -2.34775 0.00000 -0.00801 -0.00119 -0.00917 -2.35691 D2 -2.26247 0.00001 -0.00570 -0.00049 -0.00602 -2.26849 D3 0.79554 0.00001 -0.00789 -0.00116 -0.00902 0.78652 D4 0.88082 0.00002 -0.00558 -0.00046 -0.00587 0.87494 D5 -3.14009 0.00000 -0.00012 -0.00018 -0.00015 -3.14024 D6 0.00059 0.00000 -0.00006 -0.00006 -0.00008 0.00051 D7 -0.00037 0.00000 -0.00025 -0.00021 -0.00031 -0.00068 D8 3.14031 -0.00001 -0.00019 -0.00009 -0.00024 3.14007 D9 -1.73451 0.00001 0.01142 -0.00036 0.01089 -1.72363 D10 2.21357 0.00000 0.01011 0.00154 0.01171 2.22529 D11 -1.84788 -0.00001 -0.00586 0.00638 0.00028 -1.84759 D12 -1.86831 0.00001 0.00073 0.00510 0.00597 -1.86235 D13 1.29454 0.00000 -0.00591 0.00628 0.00022 1.29476 D14 1.27410 0.00002 0.00067 0.00499 0.00590 1.28001 D15 -2.01645 0.00001 0.01393 -0.00272 0.01120 -2.00526 D16 2.11849 0.00002 0.01410 -0.00261 0.01156 2.13005 D17 1.67235 -0.00001 0.00037 -0.00092 -0.00064 1.67170 D18 -1.48539 0.00000 0.00033 -0.00073 -0.00055 -1.48594 D19 -3.12929 -0.00001 0.00001 -0.00037 -0.00034 -3.12963 D20 -0.00384 0.00000 -0.00003 -0.00017 -0.00025 -0.00408 D21 -0.00032 0.00000 0.00014 -0.00012 -0.00003 -0.00035 D22 3.12513 0.00001 0.00010 0.00007 0.00006 3.12519 D23 -2.35280 -0.00001 0.00002 -0.00081 -0.00078 -2.35358 D24 0.80160 -0.00001 0.00003 -0.00080 -0.00078 0.80082 D25 0.77369 0.00000 -0.00001 -0.00063 -0.00070 0.77299 D26 -2.35510 0.00000 0.00000 -0.00062 -0.00070 -2.35580 D27 0.99672 0.00000 -0.00106 0.00338 0.00250 0.99922 D28 -0.00417 0.00001 0.00019 0.00031 0.00035 -0.00382 D29 3.12921 0.00001 0.00027 0.00010 0.00037 3.12958 D30 -2.13118 0.00000 -0.00105 0.00339 0.00249 -2.12868 D31 -3.13207 0.00002 0.00020 0.00032 0.00035 -3.13172 D32 0.00131 0.00001 0.00028 0.00011 0.00037 0.00168 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.026552 0.001800 NO RMS Displacement 0.005646 0.001200 NO Predicted change in Energy=-9.934075D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674329 -0.749720 -0.594446 2 1 0 -3.667362 -1.160782 -0.475184 3 1 0 -1.988938 -1.430678 -1.081686 4 6 0 -2.329761 0.465947 -0.187712 5 1 0 -1.333729 0.875834 -0.309720 6 1 0 -3.012685 1.149097 0.298176 7 6 0 1.102243 1.641065 0.593310 8 1 0 0.782432 1.355805 1.586255 9 1 0 0.991919 2.697309 0.396494 10 6 0 1.596277 0.778625 -0.295628 11 1 0 1.920661 1.103939 -1.288351 12 6 0 1.773108 -0.659187 -0.040636 13 1 0 2.736757 -1.059525 -0.368612 14 6 0 0.851228 -1.438045 0.525764 15 1 0 -0.115366 -1.077829 0.853837 16 1 0 0.992688 -2.495214 0.696401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081347 0.000000 3 H 1.082066 1.804936 0.000000 4 C 1.327405 2.125574 2.124273 0.000000 5 H 2.126195 3.101779 2.518974 1.083962 0.000000 6 H 2.125268 2.522346 3.099567 1.081280 1.806406 7 C 4.624836 5.633930 4.668684 3.710735 2.708320 8 H 4.597596 5.512115 4.750041 3.691146 2.881533 9 H 5.128873 6.111759 5.301962 4.043987 3.037292 10 C 4.545679 5.612436 4.284002 3.939948 2.931652 11 H 5.003147 6.084094 4.663899 4.436725 3.405995 12 C 4.482699 5.480798 3.978941 4.256888 3.475792 13 H 5.424650 6.405806 4.793581 5.294279 4.507542 14 C 3.762740 4.636424 3.263509 3.775304 3.290305 15 H 2.958626 3.793397 2.716804 2.893374 2.579743 16 H 4.261461 4.986922 3.631105 4.537488 4.217637 6 7 8 9 10 6 H 0.000000 7 C 4.154728 0.000000 8 H 4.013077 1.081477 0.000000 9 H 4.294587 1.080074 1.805284 0.000000 10 C 4.661800 1.333447 2.130015 2.127352 0.000000 11 H 5.182374 2.121075 3.101993 2.498018 1.093871 12 C 5.127231 2.478528 2.772797 3.473817 1.470916 13 H 6.195054 3.300017 3.670791 4.212321 2.164444 14 C 4.655633 3.090062 2.989142 4.139765 2.478590 15 H 3.696271 2.990456 2.695376 3.960670 2.774421 16 H 5.429788 4.139013 3.958080 5.201177 3.473681 11 12 13 14 15 11 H 0.000000 12 C 2.164989 0.000000 13 H 2.488475 1.093827 0.000000 14 C 3.300967 1.333151 2.120945 0.000000 15 H 3.673484 2.131120 3.103114 1.082446 0.000000 16 H 4.213582 2.126799 2.497445 1.080155 1.805976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.782380 -0.424376 -0.263683 2 1 0 -3.798010 -0.699654 -0.014624 3 1 0 -2.248673 -1.203990 -0.791152 4 6 0 -2.244172 0.749593 0.043129 5 1 0 -1.226055 1.023229 -0.208934 6 1 0 -2.775335 1.531017 0.568875 7 6 0 1.374895 1.497542 0.378504 8 1 0 1.140397 1.289311 1.413512 9 1 0 1.374502 2.552011 0.144721 10 6 0 1.650526 0.549316 -0.517585 11 1 0 1.894536 0.796661 -1.554809 12 6 0 1.675812 -0.889951 -0.215154 13 1 0 2.537205 -1.422024 -0.629109 14 6 0 0.736840 -1.523965 0.487449 15 1 0 -0.132431 -1.031273 0.903756 16 1 0 0.764738 -2.584244 0.691812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3100856 1.6405241 1.2872301 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8343276194 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000166 0.000056 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705834737723E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0034 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 0.000049764 0.000106120 0.000055727 2 1 -0.000014965 -0.000014318 0.000004806 3 1 0.000011540 -0.000032482 -0.000036877 4 6 -0.000023180 -0.000058419 -0.000038798 5 1 -0.000018235 -0.000028572 0.000016223 6 1 -0.000005138 0.000024608 0.000001352 7 6 -0.000003973 0.000009617 0.000047327 8 1 0.000009224 -0.000020810 -0.000043895 9 1 -0.000002002 0.000007851 -0.000011924 10 6 0.000008643 0.000005672 0.000020553 11 1 -0.000007015 0.000007918 -0.000016232 12 6 0.000097290 0.000022771 -0.000032648 13 1 -0.000023229 0.000005093 -0.000007353 14 6 -0.000032509 -0.000053525 0.000040836 15 1 -0.000040311 -0.000008126 -0.000003461 16 1 -0.000005903 0.000026602 0.000004363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106120 RMS 0.000033221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084527 RMS 0.000017803 Search for a local minimum. Step number 64 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -2.25D-07 DEPred=-9.93D-08 R= 2.26D+00 Trust test= 2.26D+00 RLast= 3.57D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00003 0.00007 0.00020 0.00031 0.00069 Eigenvalues --- 0.00153 0.00156 0.01142 0.01647 0.01797 Eigenvalues --- 0.01888 0.02331 0.02338 0.02468 0.02556 Eigenvalues --- 0.03372 0.03523 0.05661 0.09056 0.10263 Eigenvalues --- 0.12172 0.13926 0.14511 0.15300 0.15665 Eigenvalues --- 0.16014 0.16180 0.16974 0.26127 0.30390 Eigenvalues --- 0.33657 0.34364 0.34707 0.34856 0.35530 Eigenvalues --- 0.35875 0.35978 0.36642 0.39737 0.63244 Eigenvalues --- 0.69327 0.75833 Eigenvalue 1 is 2.90D-05 Eigenvector: R4 D11 D13 A10 A9 1 0.58133 -0.29659 -0.29584 -0.25202 -0.23973 D12 D14 D27 A4 D30 1 -0.21783 -0.21707 -0.17337 -0.17289 -0.17263 Eigenvalue 2 is 7.42D-05 Eigenvector: D16 D15 D10 D9 D1 1 0.46811 0.45273 0.33636 0.31755 -0.22943 D3 D11 D13 R9 D2 1 -0.22753 -0.19178 -0.18863 0.18025 -0.15066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-4.10899529D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25094 -1.22234 -0.99955 1.63089 -0.65995 Iteration 1 RMS(Cart)= 0.00537148 RMS(Int)= 0.00005175 Iteration 2 RMS(Cart)= 0.00003252 RMS(Int)= 0.00003996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04345 0.00002 0.00004 0.00003 0.00007 2.04352 R2 2.04481 0.00004 0.00014 0.00004 0.00020 2.04500 R3 2.50843 -0.00007 -0.00008 -0.00005 -0.00015 2.50828 R4 6.16714 0.00000 -0.01075 -0.00382 -0.01462 6.15252 R5 5.13402 -0.00001 -0.00672 -0.00153 -0.00818 5.12584 R6 2.04839 -0.00002 0.00011 -0.00013 -0.00005 2.04834 R7 2.04332 0.00002 0.00004 0.00001 0.00005 2.04337 R8 5.11798 0.00002 0.00209 -0.00095 0.00112 5.11910 R9 5.44531 -0.00001 0.00477 -0.00035 0.00442 5.44973 R10 2.04370 -0.00003 -0.00005 -0.00004 -0.00010 2.04360 R11 2.04104 0.00001 0.00001 0.00001 0.00002 2.04107 R12 2.51985 -0.00001 0.00001 0.00002 0.00002 2.51987 R13 2.06712 0.00002 0.00003 0.00002 0.00005 2.06717 R14 2.77963 0.00001 -0.00005 0.00005 0.00000 2.77963 R15 2.06703 -0.00002 -0.00010 0.00001 -0.00009 2.06694 R16 2.51929 0.00008 0.00010 0.00005 0.00018 2.51947 R17 2.04553 0.00002 0.00001 0.00010 0.00016 2.04568 R18 2.04120 -0.00003 -0.00009 -0.00001 -0.00010 2.04110 A1 1.97373 -0.00002 -0.00012 -0.00001 -0.00010 1.97362 A2 2.15643 0.00000 -0.00004 0.00008 0.00007 2.15649 A3 2.15303 0.00002 0.00016 -0.00007 0.00003 2.15306 A4 1.90803 -0.00002 0.00638 0.00085 0.00723 1.91525 A5 1.60509 -0.00002 0.00607 0.00045 0.00654 1.61163 A6 2.15357 0.00000 0.00009 -0.00024 -0.00026 2.15331 A7 2.15599 0.00002 0.00007 0.00016 0.00027 2.15626 A8 1.97363 -0.00001 -0.00015 0.00009 -0.00001 1.97362 A9 2.68100 0.00001 0.00539 0.00211 0.00744 2.68844 A10 2.29661 0.00002 0.00568 0.00209 0.00772 2.30432 A11 1.69480 -0.00001 0.00115 0.00017 0.00138 1.69618 A12 1.49895 0.00001 -0.00266 -0.00040 -0.00315 1.49580 A13 1.97692 0.00003 0.00008 0.00010 0.00019 1.97711 A14 2.15440 -0.00002 -0.00003 -0.00015 -0.00021 2.15419 A15 2.15181 0.00000 -0.00005 0.00005 0.00002 2.15183 A16 2.12060 0.00000 -0.00010 0.00008 0.00000 2.12061 A17 2.16662 -0.00001 0.00004 -0.00018 -0.00018 2.16644 A18 1.99586 0.00001 0.00006 0.00010 0.00018 1.99604 A19 1.99511 0.00001 -0.00002 0.00013 0.00013 1.99524 A20 2.16711 -0.00002 0.00008 -0.00019 -0.00016 2.16695 A21 2.12090 0.00001 -0.00006 0.00007 0.00003 2.12092 A22 1.97275 -0.00001 0.00080 -0.00067 0.00011 1.97286 A23 1.76603 0.00001 -0.00244 -0.00016 -0.00262 1.76340 A24 2.15537 0.00001 0.00000 0.00011 0.00016 2.15553 A25 2.15118 0.00000 0.00013 -0.00018 -0.00009 2.15109 A26 1.97661 -0.00001 -0.00012 0.00006 -0.00007 1.97654 D1 -2.35691 0.00000 -0.00747 -0.00091 -0.00839 -2.36531 D2 -2.26849 0.00001 -0.00491 -0.00081 -0.00578 -2.27428 D3 0.78652 0.00000 -0.00731 -0.00083 -0.00816 0.77836 D4 0.87494 0.00001 -0.00476 -0.00073 -0.00555 0.86939 D5 -3.14024 0.00000 -0.00018 -0.00011 -0.00034 -3.14058 D6 0.00051 0.00000 -0.00010 -0.00012 -0.00023 0.00028 D7 -0.00068 0.00000 -0.00034 -0.00021 -0.00060 -0.00128 D8 3.14007 0.00000 -0.00027 -0.00021 -0.00049 3.13958 D9 -1.72363 0.00000 0.00770 -0.00074 0.00703 -1.71660 D10 2.22529 0.00000 0.00907 0.00006 0.00911 2.23440 D11 -1.84759 0.00000 0.00145 0.00065 0.00217 -1.84542 D12 -1.86235 0.00001 0.00563 0.00077 0.00636 -1.85599 D13 1.29476 0.00000 0.00138 0.00065 0.00207 1.29683 D14 1.28001 0.00001 0.00556 0.00078 0.00626 1.28627 D15 -2.00526 0.00001 0.00788 0.00017 0.00805 -1.99721 D16 2.13005 0.00001 0.00821 0.00017 0.00836 2.13841 D17 1.67170 -0.00001 -0.00046 0.00005 -0.00038 1.67132 D18 -1.48594 0.00000 -0.00030 0.00014 -0.00011 -1.48605 D19 -3.12963 -0.00001 -0.00045 0.00014 -0.00032 -3.12994 D20 -0.00408 0.00000 -0.00029 0.00023 -0.00005 -0.00413 D21 -0.00035 0.00000 -0.00010 0.00010 0.00002 -0.00033 D22 3.12519 0.00000 0.00006 0.00019 0.00029 3.12549 D23 -2.35358 -0.00001 -0.00110 -0.00014 -0.00125 -2.35483 D24 0.80082 0.00000 -0.00110 -0.00004 -0.00114 0.79968 D25 0.77299 0.00000 -0.00095 -0.00006 -0.00100 0.77199 D26 -2.35580 0.00000 -0.00095 0.00004 -0.00088 -2.35668 D27 0.99922 0.00000 0.00327 0.00112 0.00432 1.00353 D28 -0.00382 0.00001 0.00047 0.00011 0.00062 -0.00320 D29 3.12958 0.00000 0.00038 0.00002 0.00040 3.12998 D30 -2.12868 0.00000 0.00327 0.00123 0.00444 -2.12425 D31 -3.13172 0.00001 0.00047 0.00022 0.00074 -3.13098 D32 0.00168 0.00000 0.00038 0.00013 0.00052 0.00220 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.023071 0.001800 NO RMS Displacement 0.005377 0.001200 NO Predicted change in Energy=-1.081150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673612 -0.750958 -0.593364 2 1 0 -3.668484 -1.159490 -0.480574 3 1 0 -1.985417 -1.435869 -1.071249 4 6 0 -2.330152 0.466111 -0.190164 5 1 0 -1.332133 0.873006 -0.305538 6 1 0 -3.015739 1.153493 0.285967 7 6 0 1.104196 1.640899 0.596038 8 1 0 0.787704 1.354198 1.589575 9 1 0 0.993531 2.697455 0.401030 10 6 0 1.594662 0.779442 -0.295838 11 1 0 1.915558 1.105949 -1.289331 12 6 0 1.771473 -0.658801 -0.043261 13 1 0 2.733165 -1.059692 -0.376105 14 6 0 0.851346 -1.437432 0.526512 15 1 0 -0.113739 -1.076880 0.858899 16 1 0 0.992782 -2.494789 0.695666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081384 0.000000 3 H 1.082169 1.804993 0.000000 4 C 1.327325 2.125570 2.124307 0.000000 5 H 2.125951 3.101647 2.518729 1.083935 0.000000 6 H 2.125373 2.522608 3.099741 1.081307 1.806399 7 C 4.626823 5.637353 4.668196 3.713891 2.708911 8 H 4.601914 5.519217 4.749175 3.698269 2.883871 9 H 5.131112 6.114543 5.303405 4.046637 3.039172 10 C 4.544096 5.611977 4.280867 3.938718 2.928306 11 H 4.999296 6.080118 4.661116 4.432112 3.401413 12 C 4.479943 5.480426 3.971752 4.255624 3.470965 13 H 5.419941 6.403279 4.784323 5.291486 4.501883 14 C 3.761741 4.639002 3.255775 3.776113 3.286033 15 H 2.961122 3.799635 2.712476 2.897213 2.577296 16 H 4.259694 4.989386 3.621184 4.538007 4.213037 6 7 8 9 10 6 H 0.000000 7 C 4.160237 0.000000 8 H 4.025650 1.081425 0.000000 9 H 4.297825 1.080086 1.805366 0.000000 10 C 4.661995 1.333457 2.129861 2.127383 0.000000 11 H 5.177018 2.121108 3.101900 2.498068 1.093897 12 C 5.129347 2.478424 2.772386 3.473765 1.470918 13 H 6.195678 3.300272 3.670910 4.212650 2.164496 14 C 4.661019 3.089480 2.987867 4.139233 2.478569 15 H 3.704649 2.989780 2.693813 3.959962 2.774523 16 H 5.435628 4.138388 3.956745 5.200597 3.473604 11 12 13 14 15 11 H 0.000000 12 C 2.165132 0.000000 13 H 2.488466 1.093777 0.000000 14 C 3.301306 1.333244 2.121001 0.000000 15 H 3.673920 2.131363 3.103287 1.082528 0.000000 16 H 4.213911 2.126787 2.497424 1.080102 1.805962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.781937 -0.424256 -0.261466 2 1 0 -3.799886 -0.696372 -0.018313 3 1 0 -2.245481 -1.208281 -0.779741 4 6 0 -2.244299 0.750913 0.041378 5 1 0 -1.223757 1.020912 -0.204613 6 1 0 -2.778082 1.536991 0.557500 7 6 0 1.378176 1.496486 0.380171 8 1 0 1.147085 1.286836 1.415605 9 1 0 1.378203 2.551304 0.147910 10 6 0 1.649229 0.549192 -0.518313 11 1 0 1.889636 0.797721 -1.556123 12 6 0 1.673464 -0.890510 -0.217861 13 1 0 2.531848 -1.423635 -0.636553 14 6 0 0.736537 -1.523692 0.488389 15 1 0 -0.130281 -1.030118 0.908959 16 1 0 0.763694 -2.584162 0.691580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3090308 1.6407782 1.2874948 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8370208466 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000172 0.000247 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705833613774E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 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 0.000003803 -0.000018350 -0.000004911 2 1 -0.000001513 -0.000004927 0.000000186 3 1 -0.000011171 -0.000005171 -0.000001895 4 6 0.000011071 0.000022651 0.000002001 5 1 0.000000199 0.000004805 0.000006860 6 1 -0.000000771 -0.000000714 -0.000001283 7 6 -0.000012094 0.000008557 0.000009598 8 1 0.000004844 -0.000005625 -0.000007834 9 1 0.000005664 0.000001287 -0.000002405 10 6 0.000000126 0.000004553 -0.000002457 11 1 -0.000001051 -0.000003046 0.000003059 12 6 -0.000015174 -0.000017291 0.000009138 13 1 -0.000004695 0.000001538 0.000004175 14 6 0.000004325 0.000019912 -0.000012168 15 1 0.000022483 -0.000008533 -0.000005861 16 1 -0.000006046 0.000000353 0.000003798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022651 RMS 0.000008738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026296 RMS 0.000005863 Search for a local minimum. Step number 65 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -1.12D-07 DEPred=-1.08D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.37D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00004 0.00006 0.00020 0.00030 0.00068 Eigenvalues --- 0.00142 0.00156 0.01142 0.01635 0.01770 Eigenvalues --- 0.01880 0.02251 0.02342 0.02398 0.02505 Eigenvalues --- 0.03347 0.03606 0.05545 0.09060 0.10373 Eigenvalues --- 0.12127 0.13384 0.14526 0.15197 0.15434 Eigenvalues --- 0.16043 0.16171 0.16956 0.26820 0.30443 Eigenvalues --- 0.33252 0.33809 0.34558 0.34884 0.35580 Eigenvalues --- 0.35893 0.35983 0.36630 0.39932 0.63278 Eigenvalues --- 0.69581 0.77167 Eigenvalue 1 is 3.54D-05 Eigenvector: R4 D13 D11 A10 A9 1 0.59029 -0.29289 -0.29288 -0.24186 -0.22825 D14 D12 R9 R5 A4 1 -0.21454 -0.21452 -0.19177 0.18237 -0.17187 Eigenvalue 2 is 5.81D-05 Eigenvector: D16 D15 D10 D9 D1 1 0.46526 0.45112 0.33439 0.32569 -0.23570 D3 D11 D13 D2 D4 1 -0.23283 -0.18983 -0.18741 -0.15794 -0.15507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-4.81378834D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73161 0.50775 -0.02427 -0.79791 0.58282 Iteration 1 RMS(Cart)= 0.00318570 RMS(Int)= 0.00003642 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00003412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04352 0.00000 0.00001 0.00002 0.00003 2.04355 R2 2.04500 0.00000 -0.00001 -0.00002 -0.00003 2.04497 R3 2.50828 0.00003 0.00002 0.00001 0.00004 2.50832 R4 6.15252 0.00000 0.00833 -0.00059 0.00778 6.16031 R5 5.12584 0.00000 0.00275 -0.00228 0.00042 5.12626 R6 2.04834 0.00000 0.00009 -0.00007 0.00003 2.04837 R7 2.04337 0.00000 0.00001 0.00001 0.00002 2.04339 R8 5.11910 0.00000 0.00045 0.00067 0.00113 5.12023 R9 5.44973 0.00000 -0.00211 0.00049 -0.00162 5.44811 R10 2.04360 -0.00001 0.00000 -0.00002 -0.00001 2.04359 R11 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R12 2.51987 0.00000 0.00001 0.00000 0.00001 2.51988 R13 2.06717 0.00000 0.00001 -0.00001 0.00000 2.06716 R14 2.77963 0.00001 -0.00002 0.00003 -0.00001 2.77963 R15 2.06694 -0.00001 -0.00003 0.00001 -0.00002 2.06692 R16 2.51947 -0.00002 -0.00003 -0.00002 -0.00006 2.51941 R17 2.04568 -0.00002 -0.00004 -0.00004 -0.00009 2.04559 R18 2.04110 0.00000 -0.00002 0.00000 -0.00001 2.04108 A1 1.97362 -0.00001 -0.00006 -0.00006 -0.00016 1.97346 A2 2.15649 0.00000 -0.00004 -0.00002 -0.00011 2.15639 A3 2.15306 0.00000 0.00010 0.00007 0.00027 2.15333 A4 1.91525 0.00000 -0.00205 0.00002 -0.00198 1.91327 A5 1.61163 0.00000 -0.00111 0.00018 -0.00093 1.61070 A6 2.15331 0.00000 0.00017 0.00002 0.00030 2.15361 A7 2.15626 0.00000 -0.00007 0.00000 -0.00012 2.15614 A8 1.97362 0.00000 -0.00010 -0.00002 -0.00017 1.97344 A9 2.68844 0.00000 -0.00275 -0.00130 -0.00402 2.68442 A10 2.30432 0.00000 -0.00292 -0.00127 -0.00414 2.30018 A11 1.69618 0.00001 0.00029 0.00033 0.00060 1.69678 A12 1.49580 0.00000 0.00089 -0.00015 0.00078 1.49658 A13 1.97711 0.00001 0.00000 0.00006 0.00006 1.97717 A14 2.15419 -0.00001 0.00004 -0.00006 0.00000 2.15419 A15 2.15183 0.00000 -0.00003 0.00000 -0.00006 2.15177 A16 2.12061 0.00000 -0.00005 0.00003 -0.00004 2.12057 A17 2.16644 0.00000 0.00006 -0.00001 0.00009 2.16654 A18 1.99604 0.00000 -0.00001 -0.00002 -0.00005 1.99598 A19 1.99524 0.00000 -0.00002 -0.00001 -0.00004 1.99520 A20 2.16695 0.00000 0.00004 0.00000 0.00008 2.16703 A21 2.12092 0.00000 -0.00002 0.00000 -0.00004 2.12088 A22 1.97286 0.00001 0.00217 0.00141 0.00361 1.97647 A23 1.76340 -0.00001 -0.00010 -0.00068 -0.00075 1.76265 A24 2.15553 0.00000 -0.00005 0.00000 -0.00006 2.15546 A25 2.15109 0.00001 0.00007 0.00003 0.00012 2.15121 A26 1.97654 0.00000 -0.00002 -0.00003 -0.00006 1.97649 D1 -2.36531 0.00000 0.00003 -0.00032 -0.00022 -2.36553 D2 -2.27428 0.00000 -0.00013 -0.00012 -0.00024 -2.27451 D3 0.77836 0.00000 0.00007 -0.00029 -0.00016 0.77820 D4 0.86939 0.00000 -0.00009 -0.00010 -0.00018 0.86922 D5 -3.14058 0.00000 -0.00002 -0.00006 -0.00004 -3.14062 D6 0.00028 0.00000 0.00000 -0.00005 -0.00003 0.00025 D7 -0.00128 0.00000 -0.00007 -0.00009 -0.00010 -0.00139 D8 3.13958 0.00000 -0.00005 -0.00008 -0.00010 3.13948 D9 -1.71660 0.00001 0.00210 0.00179 0.00381 -1.71278 D10 2.23440 0.00000 0.00046 0.00132 0.00180 2.23619 D11 -1.84542 0.00000 -0.00471 -0.00119 -0.00591 -1.85133 D12 -1.85599 0.00000 -0.00296 -0.00004 -0.00299 -1.85898 D13 1.29683 0.00000 -0.00472 -0.00121 -0.00592 1.29092 D14 1.28627 0.00000 -0.00298 -0.00005 -0.00299 1.28328 D15 -1.99721 0.00000 0.00360 0.00221 0.00584 -1.99137 D16 2.13841 0.00000 0.00353 0.00223 0.00583 2.14424 D17 1.67132 0.00000 0.00090 0.00023 0.00113 1.67246 D18 -1.48605 0.00000 0.00089 0.00023 0.00111 -1.48494 D19 -3.12994 0.00000 -0.00008 0.00006 -0.00001 -3.12996 D20 -0.00413 0.00000 -0.00009 0.00006 -0.00004 -0.00417 D21 -0.00033 0.00000 -0.00003 -0.00006 -0.00009 -0.00042 D22 3.12549 0.00000 -0.00004 -0.00006 -0.00012 3.12537 D23 -2.35483 0.00000 -0.00010 0.00003 -0.00006 -2.35490 D24 0.79968 0.00000 -0.00013 0.00004 -0.00009 0.79959 D25 0.77199 0.00000 -0.00012 0.00003 -0.00009 0.77191 D26 -2.35668 0.00000 -0.00015 0.00004 -0.00011 -2.35679 D27 1.00353 0.00000 -0.00219 -0.00054 -0.00269 1.00084 D28 -0.00320 0.00000 0.00009 -0.00018 -0.00013 -0.00333 D29 3.12998 0.00000 0.00011 -0.00007 0.00003 3.13001 D30 -2.12425 0.00000 -0.00222 -0.00054 -0.00272 -2.12696 D31 -3.13098 0.00000 0.00005 -0.00018 -0.00016 -3.13113 D32 0.00220 0.00000 0.00007 -0.00006 0.00001 0.00221 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010053 0.001800 NO RMS Displacement 0.003186 0.001200 NO Predicted change in Energy=-2.529825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676325 -0.751334 -0.591728 2 1 0 -3.671529 -1.158143 -0.475553 3 1 0 -1.990736 -1.438048 -1.070737 4 6 0 -2.329911 0.465758 -0.191063 5 1 0 -1.331692 0.871284 -0.309609 6 1 0 -3.013239 1.154700 0.286083 7 6 0 1.103244 1.640944 0.596009 8 1 0 0.784005 1.353716 1.588510 9 1 0 0.992782 2.697536 0.401067 10 6 0 1.596653 0.780049 -0.294794 11 1 0 1.920255 1.107130 -1.287219 12 6 0 1.773442 -0.658225 -0.042395 13 1 0 2.736247 -1.058461 -0.372755 14 6 0 0.852198 -1.437614 0.524454 15 1 0 -0.113884 -1.077677 0.854438 16 1 0 0.993633 -2.494972 0.693554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081399 0.000000 3 H 1.082154 1.804897 0.000000 4 C 1.327346 2.125542 2.124463 0.000000 5 H 2.126150 3.101766 2.519259 1.083949 0.000000 6 H 2.125331 2.522436 3.099809 1.081318 1.806316 7 C 4.628050 5.637517 4.672360 3.713098 2.709508 8 H 4.599843 5.515577 4.750235 3.694838 2.883015 9 H 5.132513 6.114780 5.307603 4.046201 3.040302 10 C 4.548806 5.616316 4.288520 3.940487 2.929803 11 H 5.006610 6.087554 4.671258 4.435857 3.403896 12 C 4.484513 5.485003 3.979278 4.257105 3.471694 13 H 5.425699 6.409376 4.793291 5.293601 4.502891 14 C 3.763949 4.641360 3.259894 3.776322 3.285733 15 H 2.960405 3.798972 2.712700 2.895866 2.576142 16 H 4.261550 4.991759 3.624399 4.538107 4.212499 6 7 8 9 10 6 H 0.000000 7 C 4.156672 0.000000 8 H 4.019327 1.081421 0.000000 9 H 4.294389 1.080088 1.805398 0.000000 10 C 4.661426 1.333463 2.129865 2.127355 0.000000 11 H 5.178505 2.121088 3.101885 2.497981 1.093896 12 C 5.129027 2.478488 2.772498 3.473790 1.470915 13 H 6.195865 3.300302 3.671023 4.212598 2.164456 14 C 4.660313 3.089606 2.988042 4.139379 2.478590 15 H 3.703079 2.989831 2.693834 3.960112 2.774494 16 H 5.435179 4.138518 3.956930 5.200739 3.473647 11 12 13 14 15 11 H 0.000000 12 C 2.165091 0.000000 13 H 2.488347 1.093765 0.000000 14 C 3.301307 1.333212 2.120939 0.000000 15 H 3.673935 2.131256 3.103164 1.082479 0.000000 16 H 4.213933 2.126820 2.497456 1.080095 1.805880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.784574 -0.424157 -0.260238 2 1 0 -3.802312 -0.694350 -0.014011 3 1 0 -2.250939 -1.209735 -0.779044 4 6 0 -2.244353 0.750572 0.039792 5 1 0 -1.224083 1.019022 -0.209064 6 1 0 -2.775701 1.538003 0.556388 7 6 0 1.377039 1.496619 0.380427 8 1 0 1.142780 1.286867 1.415124 9 1 0 1.377377 2.551427 0.148114 10 6 0 1.651382 0.549447 -0.517196 11 1 0 1.894927 0.798129 -1.554236 12 6 0 1.675439 -0.890262 -0.216783 13 1 0 2.535380 -1.422869 -0.632900 14 6 0 0.736770 -1.524054 0.486540 15 1 0 -0.131477 -1.030971 0.904602 16 1 0 0.763828 -2.584510 0.689778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3112166 1.6392004 1.2862527 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8256601323 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000107 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705833476455E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 1.0034 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 0.000004685 0.000008924 0.000001947 2 1 -0.000000862 -0.000002569 0.000001009 3 1 0.000002326 0.000008786 0.000002549 4 6 0.000005265 0.000003529 -0.000004000 5 1 -0.000006871 -0.000018687 -0.000001696 6 1 -0.000001739 -0.000000861 0.000000938 7 6 -0.000002924 -0.000001663 0.000002588 8 1 0.000003542 -0.000004700 -0.000007063 9 1 0.000000438 0.000000623 0.000000821 10 6 -0.000005129 0.000010780 -0.000001489 11 1 0.000000039 -0.000001142 0.000000261 12 6 0.000015599 -0.000000905 -0.000003603 13 1 0.000004895 -0.000001425 -0.000002218 14 6 -0.000010758 0.000004685 0.000010847 15 1 -0.000009683 -0.000002476 0.000001106 16 1 0.000001178 -0.000002900 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018687 RMS 0.000005721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014635 RMS 0.000004206 Search for a local minimum. Step number 66 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.37D-08 DEPred=-2.53D-08 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.76D-02 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00008 0.00025 0.00031 0.00064 Eigenvalues --- 0.00152 0.00166 0.01123 0.01639 0.01709 Eigenvalues --- 0.02020 0.02187 0.02355 0.02432 0.02735 Eigenvalues --- 0.03335 0.03937 0.05426 0.09226 0.09742 Eigenvalues --- 0.12172 0.12884 0.14533 0.15125 0.15373 Eigenvalues --- 0.16038 0.16171 0.16830 0.26888 0.31087 Eigenvalues --- 0.32980 0.33670 0.34644 0.34910 0.35619 Eigenvalues --- 0.35893 0.35979 0.36664 0.39870 0.63263 Eigenvalues --- 0.70778 0.79025 Eigenvalue 1 is 2.75D-05 Eigenvector: R4 R9 A10 R5 A9 1 -0.56921 0.23644 0.23495 -0.23092 0.21917 D14 D12 A4 D10 D3 1 0.21529 0.21410 0.21157 0.20091 -0.18289 Eigenvalue 2 is 7.74D-05 Eigenvector: D16 D15 D9 D11 D13 1 0.49194 0.48377 0.32202 -0.29860 -0.29782 D10 A22 R4 D1 D3 1 0.27476 0.15098 0.14854 -0.13944 -0.13745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-2.57118738D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88831 0.26478 -0.25727 0.10866 -0.00448 Iteration 1 RMS(Cart)= 0.00054653 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R2 2.04497 -0.00001 0.00002 -0.00002 0.00001 2.04498 R3 2.50832 -0.00001 -0.00002 0.00000 -0.00002 2.50830 R4 6.16031 0.00000 -0.00220 0.00014 -0.00206 6.15824 R5 5.12626 0.00000 -0.00050 -0.00076 -0.00126 5.12500 R6 2.04837 -0.00001 -0.00002 -0.00001 -0.00003 2.04834 R7 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R8 5.12023 0.00000 -0.00012 -0.00006 -0.00018 5.12004 R9 5.44811 0.00000 0.00039 0.00021 0.00061 5.44872 R10 2.04359 -0.00001 -0.00001 -0.00001 -0.00002 2.04357 R11 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R12 2.51988 -0.00001 0.00000 0.00000 0.00000 2.51988 R13 2.06716 0.00000 0.00000 -0.00001 -0.00001 2.06716 R14 2.77963 0.00000 0.00000 0.00002 0.00003 2.77965 R15 2.06692 0.00001 0.00000 0.00000 0.00000 2.06691 R16 2.51941 0.00001 0.00002 0.00000 0.00002 2.51943 R17 2.04559 0.00001 0.00004 -0.00003 0.00001 2.04560 R18 2.04108 0.00000 0.00000 0.00001 0.00000 2.04108 A1 1.97346 0.00000 0.00001 0.00001 0.00002 1.97348 A2 2.15639 0.00000 0.00003 0.00003 0.00005 2.15644 A3 2.15333 0.00000 -0.00004 -0.00003 -0.00007 2.15326 A4 1.91327 0.00000 0.00063 -0.00005 0.00057 1.91385 A5 1.61070 0.00000 0.00038 0.00006 0.00045 1.61115 A6 2.15361 0.00000 -0.00008 -0.00003 -0.00011 2.15350 A7 2.15614 0.00000 0.00005 0.00000 0.00005 2.15618 A8 1.97344 0.00000 0.00003 0.00003 0.00006 1.97350 A9 2.68442 0.00000 0.00114 -0.00074 0.00040 2.68483 A10 2.30018 0.00000 0.00117 -0.00073 0.00044 2.30062 A11 1.69678 0.00000 0.00003 0.00014 0.00018 1.69695 A12 1.49658 0.00000 -0.00030 -0.00024 -0.00053 1.49605 A13 1.97717 0.00000 0.00002 0.00002 0.00004 1.97721 A14 2.15419 -0.00001 -0.00003 -0.00004 -0.00007 2.15412 A15 2.15177 0.00000 0.00001 0.00002 0.00003 2.15180 A16 2.12057 0.00000 0.00001 0.00003 0.00004 2.12061 A17 2.16654 -0.00001 -0.00004 -0.00002 -0.00006 2.16648 A18 1.99598 0.00000 0.00003 -0.00001 0.00002 1.99600 A19 1.99520 0.00000 0.00003 -0.00002 0.00001 1.99521 A20 2.16703 -0.00001 -0.00005 0.00002 -0.00003 2.16700 A21 2.12088 0.00000 0.00002 0.00000 0.00002 2.12090 A22 1.97647 0.00000 -0.00060 0.00050 -0.00010 1.97637 A23 1.76265 0.00000 -0.00007 -0.00014 -0.00021 1.76244 A24 2.15546 0.00001 0.00004 0.00000 0.00004 2.15550 A25 2.15121 -0.00001 -0.00003 0.00001 -0.00002 2.15119 A26 1.97649 0.00000 0.00000 -0.00001 -0.00002 1.97647 D1 -2.36553 0.00000 -0.00040 -0.00008 -0.00049 -2.36601 D2 -2.27451 0.00000 -0.00030 0.00004 -0.00026 -2.27478 D3 0.77820 0.00000 -0.00039 -0.00010 -0.00048 0.77772 D4 0.86922 0.00000 -0.00029 0.00002 -0.00026 0.86896 D5 -3.14062 0.00000 -0.00003 -0.00005 -0.00008 -3.14070 D6 0.00025 0.00000 -0.00002 -0.00001 -0.00003 0.00022 D7 -0.00139 0.00000 -0.00005 -0.00004 -0.00008 -0.00147 D8 3.13948 0.00000 -0.00004 0.00001 -0.00003 3.13945 D9 -1.71278 -0.00001 -0.00043 0.00087 0.00043 -1.71235 D10 2.23619 0.00000 0.00007 0.00062 0.00069 2.23688 D11 -1.85133 0.00000 0.00104 -0.00109 -0.00005 -1.85138 D12 -1.85898 0.00000 0.00078 -0.00028 0.00050 -1.85848 D13 1.29092 0.00000 0.00103 -0.00113 -0.00009 1.29083 D14 1.28328 0.00000 0.00077 -0.00032 0.00045 1.28373 D15 -1.99137 0.00001 -0.00055 0.00155 0.00100 -1.99038 D16 2.14424 0.00000 -0.00053 0.00155 0.00102 2.14526 D17 1.67246 0.00000 -0.00014 -0.00003 -0.00017 1.67229 D18 -1.48494 0.00000 -0.00010 -0.00007 -0.00017 -1.48511 D19 -3.12996 0.00000 -0.00001 -0.00001 -0.00002 -3.12998 D20 -0.00417 0.00000 0.00002 -0.00005 -0.00003 -0.00419 D21 -0.00042 0.00000 0.00002 -0.00005 -0.00003 -0.00045 D22 3.12537 0.00000 0.00005 -0.00009 -0.00004 3.12533 D23 -2.35490 0.00000 -0.00010 0.00015 0.00005 -2.35485 D24 0.79959 0.00000 -0.00008 0.00012 0.00003 0.79963 D25 0.77191 0.00000 -0.00007 0.00011 0.00004 0.77195 D26 -2.35679 0.00000 -0.00005 0.00008 0.00003 -2.35676 D27 1.00084 0.00000 0.00078 -0.00032 0.00047 1.00131 D28 -0.00333 0.00000 0.00007 -0.00001 0.00007 -0.00326 D29 3.13001 0.00000 0.00002 0.00000 0.00002 3.13004 D30 -2.12696 0.00000 0.00080 -0.00035 0.00045 -2.12651 D31 -3.13113 0.00000 0.00010 -0.00005 0.00005 -3.13108 D32 0.00221 0.00000 0.00004 -0.00003 0.00001 0.00222 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-5.202205D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675997 -0.751460 -0.591614 2 1 0 -3.671302 -1.158155 -0.475877 3 1 0 -1.990131 -1.438435 -1.069856 4 6 0 -2.329705 0.465785 -0.191341 5 1 0 -1.331331 0.871017 -0.309452 6 1 0 -3.013225 1.155080 0.285019 7 6 0 1.103362 1.640941 0.596301 8 1 0 0.784591 1.353522 1.588887 9 1 0 0.992886 2.697576 0.401601 10 6 0 1.596285 0.780138 -0.294862 11 1 0 1.919440 1.107290 -1.287405 12 6 0 1.773080 -0.658184 -0.042660 13 1 0 2.735709 -1.058473 -0.373464 14 6 0 0.851996 -1.437528 0.524540 15 1 0 -0.113942 -1.077564 0.854935 16 1 0 0.993427 -2.494908 0.693512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.082157 1.804911 0.000000 4 C 1.327336 2.125565 2.124419 0.000000 5 H 2.126069 3.101725 2.519087 1.083934 0.000000 6 H 2.125347 2.522515 3.099794 1.081316 1.806337 7 C 4.627989 5.637546 4.672081 3.713128 2.709410 8 H 4.600131 5.516045 4.750055 3.695420 2.883336 9 H 5.132546 6.114842 5.307557 4.046243 3.040379 10 C 4.548214 5.615801 4.287780 3.939915 2.929063 11 H 5.005709 6.086643 4.670416 4.434875 3.402900 12 C 4.483786 5.484427 3.978150 4.256555 3.470879 13 H 5.424797 6.408605 4.791962 5.292916 4.501983 14 C 3.763406 4.641024 3.258801 3.776018 3.285094 15 H 2.960232 3.798996 2.712035 2.895898 2.575810 16 H 4.260967 4.991400 3.623151 4.537828 4.211875 6 7 8 9 10 6 H 0.000000 7 C 4.156831 0.000000 8 H 4.020305 1.081412 0.000000 9 H 4.294393 1.080088 1.805413 0.000000 10 C 4.660946 1.333465 2.129818 2.127374 0.000000 11 H 5.177449 2.121112 3.101865 2.498050 1.093892 12 C 5.128744 2.478462 2.772367 3.473787 1.470929 13 H 6.195455 3.300279 3.670886 4.212607 2.164476 14 C 4.660356 3.089548 2.987865 4.139330 2.478594 15 H 3.703423 2.989814 2.693738 3.960083 2.774520 16 H 5.435305 4.138452 3.956731 5.200683 3.473650 11 12 13 14 15 11 H 0.000000 12 C 2.165113 0.000000 13 H 2.488396 1.093763 0.000000 14 C 3.301315 1.333225 2.120960 0.000000 15 H 3.673942 2.131292 3.103198 1.082484 0.000000 16 H 4.213949 2.126819 2.497464 1.080095 1.805876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.784282 -0.424037 -0.260011 2 1 0 -3.802174 -0.694002 -0.014161 3 1 0 -2.250426 -1.209951 -0.778084 4 6 0 -2.244066 0.750794 0.039590 5 1 0 -1.223611 1.018830 -0.208889 6 1 0 -2.775540 1.538639 0.555419 7 6 0 1.377400 1.496451 0.380623 8 1 0 1.143612 1.286497 1.415376 9 1 0 1.377863 2.551307 0.148531 10 6 0 1.651090 0.549375 -0.517302 11 1 0 1.894169 0.798136 -1.554428 12 6 0 1.674979 -0.890387 -0.217058 13 1 0 2.534611 -1.423140 -0.633621 14 6 0 0.736477 -1.524027 0.486649 15 1 0 -0.131503 -1.030819 0.905131 16 1 0 0.763408 -2.584507 0.689780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3111123 1.6395357 1.2864819 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8287465789 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000018 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.705833408818E-01 A.U. after 9 cycles NFock= 8 Conv=0.19D-08 -V/T= 1.0034 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 -0.000002096 -0.000005921 -0.000003122 2 1 0.000000891 0.000000413 -0.000000103 3 1 -0.000000096 0.000004345 0.000002527 4 6 0.000004022 0.000008221 0.000002362 5 1 -0.000000169 -0.000005883 -0.000001973 6 1 -0.000001124 -0.000001771 0.000000452 7 6 0.000000922 -0.000002579 -0.000003529 8 1 0.000000370 -0.000000993 0.000000386 9 1 -0.000000161 -0.000001209 0.000000388 10 6 -0.000003033 0.000002101 0.000000276 11 1 -0.000000007 -0.000000593 0.000001431 12 6 -0.000000381 -0.000000699 0.000001274 13 1 0.000003367 -0.000001090 -0.000001105 14 6 -0.000000062 0.000009485 0.000001540 15 1 -0.000003543 -0.000000921 0.000000790 16 1 0.000001098 -0.000002904 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009485 RMS 0.000002819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005974 RMS 0.000001618 Search for a local minimum. Step number 67 out of a maximum of 86 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -6.76D-09 DEPred=-5.20D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.44D-03 DXMaxT set to 6.97D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00006 0.00026 0.00032 0.00063 Eigenvalues --- 0.00128 0.00161 0.01188 0.01641 0.01725 Eigenvalues --- 0.01988 0.02184 0.02342 0.02439 0.02702 Eigenvalues --- 0.03369 0.03796 0.05178 0.08787 0.09666 Eigenvalues --- 0.11320 0.13315 0.14531 0.15141 0.15423 Eigenvalues --- 0.15992 0.16193 0.16801 0.26890 0.30171 Eigenvalues --- 0.33520 0.33950 0.34660 0.34816 0.35535 Eigenvalues --- 0.35904 0.35975 0.36614 0.40104 0.63447 Eigenvalues --- 0.69833 0.81961 Eigenvalue 1 is 3.90D-05 Eigenvector: R4 R9 A10 A9 D14 1 -0.57336 0.24715 0.24656 0.22998 0.22259 D13 D12 D11 A4 R5 1 0.21989 0.21972 0.21703 0.20520 -0.18423 Eigenvalue 2 is 5.80D-05 Eigenvector: D16 D15 D9 D10 D11 1 0.50581 0.49534 0.31661 0.29206 -0.28524 D13 D1 D3 R9 A22 1 -0.28474 -0.15820 -0.15662 0.13118 0.12706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-4.34026932D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.23824 -0.16731 0.00768 -0.19806 0.11945 Iteration 1 RMS(Cart)= 0.00044838 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R2 2.04498 0.00000 0.00000 -0.00001 -0.00001 2.04497 R3 2.50830 0.00000 0.00000 0.00001 0.00001 2.50831 R4 6.15824 0.00000 0.00024 0.00114 0.00139 6.15963 R5 5.12500 0.00000 0.00011 0.00077 0.00088 5.12589 R6 2.04834 0.00000 -0.00002 0.00001 -0.00001 2.04833 R7 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R8 5.12004 0.00000 -0.00006 -0.00031 -0.00037 5.11967 R9 5.44872 0.00000 -0.00026 0.00014 -0.00012 5.44860 R10 2.04357 0.00000 -0.00001 0.00000 0.00000 2.04357 R11 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R12 2.51988 -0.00001 0.00000 0.00000 0.00000 2.51988 R13 2.06716 0.00000 0.00000 0.00000 0.00000 2.06715 R14 2.77965 0.00000 0.00001 -0.00001 0.00000 2.77965 R15 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 R16 2.51943 0.00000 0.00000 0.00000 0.00000 2.51943 R17 2.04560 0.00000 0.00001 0.00001 0.00002 2.04562 R18 2.04108 0.00000 0.00000 0.00000 0.00001 2.04109 A1 1.97348 0.00000 0.00000 -0.00001 -0.00001 1.97347 A2 2.15644 0.00000 0.00001 0.00000 0.00001 2.15645 A3 2.15326 0.00000 -0.00001 0.00001 0.00000 2.15327 A4 1.91385 0.00000 -0.00036 -0.00025 -0.00060 1.91325 A5 1.61115 0.00000 -0.00037 -0.00011 -0.00047 1.61067 A6 2.15350 0.00000 -0.00003 0.00002 -0.00001 2.15349 A7 2.15618 0.00000 0.00001 -0.00002 -0.00001 2.15618 A8 1.97350 0.00000 0.00002 0.00000 0.00002 1.97352 A9 2.68483 0.00000 -0.00027 -0.00039 -0.00065 2.68418 A10 2.30062 0.00000 -0.00028 -0.00039 -0.00067 2.29996 A11 1.69695 0.00000 0.00005 0.00014 0.00018 1.69714 A12 1.49605 0.00000 0.00006 -0.00034 -0.00028 1.49577 A13 1.97721 0.00000 0.00002 0.00000 0.00003 1.97724 A14 2.15412 0.00000 -0.00003 0.00000 -0.00003 2.15409 A15 2.15180 0.00000 0.00001 -0.00001 0.00000 2.15180 A16 2.12061 0.00000 0.00002 0.00000 0.00002 2.12063 A17 2.16648 0.00000 -0.00003 0.00000 -0.00003 2.16645 A18 1.99600 0.00000 0.00001 0.00000 0.00001 1.99601 A19 1.99521 0.00000 0.00002 0.00001 0.00002 1.99523 A20 2.16700 0.00000 -0.00003 -0.00001 -0.00004 2.16696 A21 2.12090 0.00000 0.00001 0.00000 0.00002 2.12092 A22 1.97637 0.00000 0.00004 0.00025 0.00029 1.97666 A23 1.76244 0.00000 0.00000 -0.00013 -0.00013 1.76231 A24 2.15550 0.00000 0.00002 0.00002 0.00004 2.15554 A25 2.15119 0.00000 -0.00001 -0.00003 -0.00004 2.15115 A26 1.97647 0.00000 -0.00001 0.00001 0.00000 1.97647 D1 -2.36601 0.00000 0.00030 -0.00039 -0.00008 -2.36610 D2 -2.27478 0.00000 0.00019 -0.00024 -0.00006 -2.27484 D3 0.77772 0.00000 0.00031 -0.00040 -0.00008 0.77764 D4 0.86896 0.00000 0.00019 -0.00025 -0.00006 0.86890 D5 -3.14070 0.00000 -0.00003 0.00001 -0.00002 -3.14072 D6 0.00022 0.00000 -0.00002 0.00000 -0.00002 0.00020 D7 -0.00147 0.00000 -0.00004 0.00001 -0.00002 -0.00149 D8 3.13945 0.00000 -0.00002 0.00001 -0.00002 3.13943 D9 -1.71235 0.00000 -0.00037 0.00073 0.00036 -1.71200 D10 2.23688 0.00000 -0.00039 0.00070 0.00031 2.23719 D11 -1.85138 0.00000 -0.00029 -0.00163 -0.00192 -1.85330 D12 -1.85848 0.00000 -0.00031 -0.00067 -0.00098 -1.85945 D13 1.29083 0.00000 -0.00031 -0.00163 -0.00193 1.28890 D14 1.28373 0.00000 -0.00032 -0.00066 -0.00098 1.28275 D15 -1.99038 0.00000 -0.00005 0.00188 0.00183 -1.98855 D16 2.14526 0.00000 -0.00007 0.00192 0.00185 2.14711 D17 1.67229 0.00000 0.00009 -0.00003 0.00006 1.67235 D18 -1.48511 0.00000 0.00009 -0.00004 0.00006 -1.48506 D19 -3.12998 0.00000 0.00001 0.00001 0.00002 -3.12996 D20 -0.00419 0.00000 0.00002 0.00000 0.00002 -0.00418 D21 -0.00045 0.00000 -0.00001 0.00003 0.00002 -0.00043 D22 3.12533 0.00000 0.00000 0.00002 0.00001 3.12535 D23 -2.35485 0.00000 0.00000 -0.00001 -0.00001 -2.35486 D24 0.79963 0.00000 0.00001 -0.00001 0.00000 0.79963 D25 0.77195 0.00000 0.00001 -0.00002 -0.00001 0.77194 D26 -2.35676 0.00000 0.00001 -0.00002 0.00000 -2.35676 D27 1.00131 0.00000 -0.00004 -0.00004 -0.00008 1.00123 D28 -0.00326 0.00000 0.00001 0.00003 0.00004 -0.00322 D29 3.13004 0.00000 0.00000 0.00000 0.00000 3.13003 D30 -2.12651 0.00000 -0.00003 -0.00003 -0.00007 -2.12658 D31 -3.13108 0.00000 0.00002 0.00004 0.00005 -3.13103 D32 0.00222 0.00000 0.00000 0.00001 0.00001 0.00222 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-2.858710D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0822 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0 ! ! R4 R(3,14) 3.2588 -DE/DX = 0.0 ! ! R5 R(3,15) 2.712 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0813 -DE/DX = 0.0 ! ! R8 R(5,7) 2.7094 -DE/DX = 0.0 ! ! R9 R(5,8) 2.8833 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R12 R(7,10) 1.3335 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R14 R(10,12) 1.4709 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0938 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3332 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0825 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0721 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5549 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.3728 -DE/DX = 0.0 ! ! A4 A(1,3,14) 109.6553 -DE/DX = 0.0 ! ! A5 A(1,3,15) 92.3119 -DE/DX = 0.0 ! ! A6 A(1,4,5) 123.3865 -DE/DX = 0.0 ! ! A7 A(1,4,6) 123.5401 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.0734 -DE/DX = 0.0 ! ! A9 A(4,5,7) 153.8294 -DE/DX = 0.0 ! ! A10 A(4,5,8) 131.8159 -DE/DX = 0.0 ! ! A11 A(5,7,9) 97.2282 -DE/DX = 0.0 ! ! A12 A(5,7,10) 85.7172 -DE/DX = 0.0 ! ! A13 A(8,7,9) 113.2857 -DE/DX = 0.0 ! ! A14 A(8,7,10) 123.4222 -DE/DX = 0.0 ! ! A15 A(9,7,10) 123.2889 -DE/DX = 0.0 ! ! A16 A(7,10,11) 121.502 -DE/DX = 0.0 ! ! A17 A(7,10,12) 124.13 -DE/DX = 0.0 ! ! A18 A(11,10,12) 114.3624 -DE/DX = 0.0 ! ! A19 A(10,12,13) 114.3172 -DE/DX = 0.0 ! ! A20 A(10,12,14) 124.1599 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.5188 -DE/DX = 0.0 ! ! A22 A(3,14,12) 113.2379 -DE/DX = 0.0 ! ! A23 A(3,14,16) 100.9802 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.501 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.2541 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.2434 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -135.5627 -DE/DX = 0.0 ! ! D2 D(2,1,3,15) -130.3351 -DE/DX = 0.0 ! ! D3 D(4,1,3,14) 44.56 -DE/DX = 0.0 ! ! D4 D(4,1,3,15) 49.7876 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -179.9488 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.0125 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0842 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 179.8771 -DE/DX = 0.0 ! ! D9 D(1,3,14,12) -98.1106 -DE/DX = 0.0 ! ! D10 D(1,3,14,16) 128.164 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) -106.0761 -DE/DX = 0.0 ! ! D12 D(1,4,5,8) -106.4828 -DE/DX = 0.0 ! ! D13 D(6,4,5,7) 73.9589 -DE/DX = 0.0 ! ! D14 D(6,4,5,8) 73.5522 -DE/DX = 0.0 ! ! D15 D(4,5,7,9) -114.0401 -DE/DX = 0.0 ! ! D16 D(4,5,7,10) 122.9141 -DE/DX = 0.0 ! ! D17 D(5,7,10,11) 95.8152 -DE/DX = 0.0 ! ! D18 D(5,7,10,12) -85.0906 -DE/DX = 0.0 ! ! D19 D(8,7,10,11) -179.3345 -DE/DX = 0.0 ! ! D20 D(8,7,10,12) -0.2403 -DE/DX = 0.0 ! ! D21 D(9,7,10,11) -0.0259 -DE/DX = 0.0 ! ! D22 D(9,7,10,12) 179.0683 -DE/DX = 0.0 ! ! D23 D(7,10,12,13) -134.9229 -DE/DX = 0.0 ! ! D24 D(7,10,12,14) 45.8153 -DE/DX = 0.0 ! ! D25 D(11,10,12,13) 44.2294 -DE/DX = 0.0 ! ! D26 D(11,10,12,14) -135.0325 -DE/DX = 0.0 ! ! D27 D(10,12,14,3) 57.3706 -DE/DX = 0.0 ! ! D28 D(10,12,14,15) -0.187 -DE/DX = 0.0 ! ! D29 D(10,12,14,16) 179.3378 -DE/DX = 0.0 ! ! D30 D(13,12,14,3) -121.8403 -DE/DX = 0.0 ! ! D31 D(13,12,14,15) -179.3979 -DE/DX = 0.0 ! ! D32 D(13,12,14,16) 0.127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675997 -0.751460 -0.591614 2 1 0 -3.671302 -1.158155 -0.475877 3 1 0 -1.990131 -1.438435 -1.069856 4 6 0 -2.329705 0.465785 -0.191341 5 1 0 -1.331331 0.871017 -0.309452 6 1 0 -3.013225 1.155080 0.285019 7 6 0 1.103362 1.640941 0.596301 8 1 0 0.784591 1.353522 1.588887 9 1 0 0.992886 2.697576 0.401601 10 6 0 1.596285 0.780138 -0.294862 11 1 0 1.919440 1.107290 -1.287405 12 6 0 1.773080 -0.658184 -0.042660 13 1 0 2.735709 -1.058473 -0.373464 14 6 0 0.851996 -1.437528 0.524540 15 1 0 -0.113942 -1.077564 0.854935 16 1 0 0.993427 -2.494908 0.693512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.082157 1.804911 0.000000 4 C 1.327336 2.125565 2.124419 0.000000 5 H 2.126069 3.101725 2.519087 1.083934 0.000000 6 H 2.125347 2.522515 3.099794 1.081316 1.806337 7 C 4.627989 5.637546 4.672081 3.713128 2.709410 8 H 4.600131 5.516045 4.750055 3.695420 2.883336 9 H 5.132546 6.114842 5.307557 4.046243 3.040379 10 C 4.548214 5.615801 4.287780 3.939915 2.929063 11 H 5.005709 6.086643 4.670416 4.434875 3.402900 12 C 4.483786 5.484427 3.978150 4.256555 3.470879 13 H 5.424797 6.408605 4.791962 5.292916 4.501983 14 C 3.763406 4.641024 3.258801 3.776018 3.285094 15 H 2.960232 3.798996 2.712035 2.895898 2.575810 16 H 4.260967 4.991400 3.623151 4.537828 4.211875 6 7 8 9 10 6 H 0.000000 7 C 4.156831 0.000000 8 H 4.020305 1.081412 0.000000 9 H 4.294393 1.080088 1.805413 0.000000 10 C 4.660946 1.333465 2.129818 2.127374 0.000000 11 H 5.177449 2.121112 3.101865 2.498050 1.093892 12 C 5.128744 2.478462 2.772367 3.473787 1.470929 13 H 6.195455 3.300279 3.670886 4.212607 2.164476 14 C 4.660356 3.089548 2.987865 4.139330 2.478594 15 H 3.703423 2.989814 2.693738 3.960083 2.774520 16 H 5.435305 4.138452 3.956731 5.200683 3.473650 11 12 13 14 15 11 H 0.000000 12 C 2.165113 0.000000 13 H 2.488396 1.093763 0.000000 14 C 3.301315 1.333225 2.120960 0.000000 15 H 3.673942 2.131292 3.103198 1.082484 0.000000 16 H 4.213949 2.126819 2.497464 1.080095 1.805876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.784282 -0.424037 -0.260011 2 1 0 -3.802174 -0.694002 -0.014161 3 1 0 -2.250426 -1.209951 -0.778084 4 6 0 -2.244066 0.750794 0.039590 5 1 0 -1.223611 1.018830 -0.208889 6 1 0 -2.775540 1.538639 0.555419 7 6 0 1.377400 1.496451 0.380623 8 1 0 1.143612 1.286497 1.415376 9 1 0 1.377863 2.551307 0.148531 10 6 0 1.651090 0.549375 -0.517302 11 1 0 1.894169 0.798136 -1.554428 12 6 0 1.674979 -0.890387 -0.217058 13 1 0 2.534611 -1.423140 -0.633621 14 6 0 0.736477 -1.524027 0.486649 15 1 0 -0.131503 -1.030819 0.905131 16 1 0 0.763408 -2.584507 0.689780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3111123 1.6395357 1.2864819 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03569 -0.98392 -0.94266 -0.80305 -0.75362 Alpha occ. eigenvalues -- -0.68385 -0.61489 -0.58585 -0.54462 -0.53809 Alpha occ. eigenvalues -- -0.52816 -0.47257 -0.44025 -0.43517 -0.41242 Alpha occ. eigenvalues -- -0.38955 -0.35981 Alpha virt. eigenvalues -- 0.01906 0.04484 0.06226 0.15924 0.19550 Alpha virt. eigenvalues -- 0.20377 0.21034 0.21364 0.21373 0.21706 Alpha virt. eigenvalues -- 0.23196 0.23307 0.23435 0.23550 0.24088 Alpha virt. eigenvalues -- 0.24181 0.24423 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03569 -0.98392 -0.94266 -0.80305 -0.75362 1 1 C 1S 0.06070 0.59761 -0.00597 -0.04102 -0.44203 2 1PX 0.01337 0.07403 0.00087 0.01357 0.13204 3 1PY 0.01640 0.16136 -0.00841 -0.00227 0.28960 4 1PZ 0.00442 0.04173 -0.00112 -0.00026 0.07387 5 2 H 1S 0.02092 0.22952 -0.00230 -0.02590 -0.31302 6 3 H 1S 0.02717 0.22884 0.00376 -0.01086 -0.31266 7 4 C 1S 0.07082 0.59454 -0.01974 0.00014 0.44663 8 1PX 0.00357 -0.07601 -0.00141 0.02691 0.12834 9 1PY -0.01530 -0.16303 -0.00340 0.01721 0.28632 10 1PZ -0.00461 -0.04069 0.00144 0.00403 0.07415 11 5 H 1S 0.04585 0.22404 -0.01738 0.02577 0.30874 12 6 H 1S 0.02572 0.22804 -0.00965 0.00094 0.31598 13 7 C 1S 0.36903 -0.04421 -0.47497 0.37189 -0.03001 14 1PX 0.02416 -0.01101 -0.02971 -0.04763 -0.01438 15 1PY -0.12902 0.01718 0.03978 0.12496 -0.00319 16 1PZ -0.08631 0.01327 0.09045 0.10763 0.00238 17 8 H 1S 0.14580 -0.01366 -0.17335 0.22706 -0.00865 18 9 H 1S 0.12309 -0.01352 -0.21031 0.22917 -0.01507 19 10 C 1S 0.50714 -0.07073 -0.31792 -0.28642 -0.00454 20 1PX -0.03035 -0.00312 0.01568 -0.09212 -0.00501 21 1PY -0.04016 0.00552 -0.23946 0.26226 -0.02197 22 1PZ 0.09870 -0.01080 -0.07155 0.17148 -0.01055 23 11 H 1S 0.18104 -0.02690 -0.13537 -0.19990 0.00048 24 12 C 1S 0.50168 -0.06228 0.33029 -0.28002 0.01656 25 1PX -0.07619 -0.00041 -0.10745 -0.18290 0.00631 26 1PY 0.07078 -0.01350 -0.20492 -0.19484 0.00502 27 1PZ 0.04014 0.00014 0.08936 0.19161 -0.00836 28 13 H 1S 0.17856 -0.02549 0.14025 -0.19600 0.01091 29 14 C 1S 0.36275 -0.01934 0.47956 0.37331 -0.01889 30 1PX 0.09450 -0.02386 0.08628 -0.10706 0.00872 31 1PY 0.09732 -0.00776 0.01273 -0.08308 0.01022 32 1PZ -0.07501 0.01197 -0.06243 0.09731 -0.00661 33 15 H 1S 0.14509 0.01364 0.17344 0.22501 -0.00980 34 16 H 1S 0.12021 -0.00479 0.21120 0.22879 -0.01580 6 7 8 9 10 O O O O O Eigenvalues -- -0.68385 -0.61489 -0.58585 -0.54462 -0.53809 1 1 C 1S 0.01632 -0.00153 -0.00054 -0.00718 -0.00094 2 1PX -0.02462 0.05477 0.47614 -0.07821 -0.07889 3 1PY 0.01004 -0.03397 -0.15292 -0.04952 -0.08071 4 1PZ 0.00487 -0.02659 -0.23125 0.02369 -0.00112 5 2 H 1S 0.02081 -0.03157 -0.30307 0.06053 0.06702 6 3 H 1S -0.01033 0.04207 0.29780 -0.00614 0.01707 7 4 C 1S 0.00279 -0.01174 0.00202 -0.00929 -0.00927 8 1PX -0.02631 0.06982 0.46868 -0.02042 0.01642 9 1PY 0.00094 -0.01880 -0.16123 0.07316 0.09327 10 1PZ 0.00216 -0.02398 -0.23205 0.05549 0.03832 11 5 H 1S -0.01601 0.04332 0.29549 -0.00702 0.02699 12 6 H 1S 0.01009 -0.04351 -0.29897 0.05863 0.05115 13 7 C 1S 0.22696 -0.04080 0.00207 0.01771 -0.01321 14 1PX -0.05949 -0.06467 -0.02738 -0.07906 -0.09555 15 1PY 0.16347 -0.32438 0.09568 0.19710 0.44982 16 1PZ 0.29606 0.19841 0.01359 0.40611 -0.07369 17 8 H 1S 0.26471 0.14879 0.00479 0.26975 -0.09311 18 9 H 1S 0.17341 -0.25076 0.06328 0.08985 0.31549 19 10 C 1S -0.30761 0.00032 -0.02259 -0.00486 -0.05192 20 1PX 0.00407 -0.13188 0.01364 0.13287 -0.06770 21 1PY -0.13406 -0.24897 -0.01475 -0.35161 -0.05906 22 1PZ 0.19759 0.33215 -0.08571 -0.21407 -0.32823 23 11 H 1S -0.27730 -0.26414 0.04485 0.11277 0.17255 24 12 C 1S 0.31040 0.00311 0.01750 -0.01184 0.05292 25 1PX 0.16319 -0.22704 0.05672 0.22245 -0.35083 26 1PY -0.17072 0.33942 -0.02981 0.26105 0.00871 27 1PZ -0.01388 0.13851 -0.06435 -0.25794 0.04353 28 13 H 1S 0.27835 -0.25967 0.06673 0.10400 -0.18185 29 14 C 1S -0.22847 -0.04393 -0.02508 0.02280 0.01088 30 1PX 0.28940 -0.10913 -0.03197 -0.38984 0.00215 31 1PY 0.07369 0.36718 -0.01493 -0.08563 0.43461 32 1PZ -0.16701 0.02462 -0.00427 0.22173 -0.18769 33 15 H 1S -0.26422 0.14723 0.01938 0.26370 0.08148 34 16 H 1S -0.17441 -0.25181 -0.00384 0.10011 -0.32135 11 12 13 14 15 O O O O O Eigenvalues -- -0.52816 -0.47257 -0.44025 -0.43517 -0.41242 1 1 C 1S 0.00155 0.00728 0.00191 0.00373 0.00126 2 1PX 0.22867 -0.00971 0.42443 -0.05661 -0.05908 3 1PY 0.53502 0.01136 -0.14290 0.02390 0.01165 4 1PZ 0.14656 -0.02105 -0.21879 -0.01452 -0.01751 5 2 H 1S -0.23280 0.00539 -0.34310 0.03938 0.04427 6 3 H 1S -0.25222 -0.00360 0.34585 -0.03411 -0.03152 7 4 C 1S -0.00206 0.00186 0.00047 0.00647 0.01612 8 1PX -0.25560 0.01662 -0.42432 0.05618 0.08167 9 1PY -0.52998 -0.00384 0.14620 -0.00087 0.01115 10 1PZ -0.12688 -0.03629 0.20117 -0.06629 -0.06808 11 5 H 1S -0.24896 0.02053 -0.34046 0.05361 0.06128 12 6 H 1S -0.23882 -0.02110 0.34235 -0.04631 -0.04541 13 7 C 1S 0.00733 -0.01475 0.00238 -0.00870 -0.04765 14 1PX 0.00110 -0.18923 0.08165 -0.00586 0.39617 15 1PY 0.09936 -0.14576 0.05064 0.28728 0.09934 16 1PZ 0.04183 0.37175 0.02272 -0.19702 0.18601 17 8 H 1S 0.01797 0.31196 -0.00731 -0.21415 0.04182 18 9 H 1S 0.06628 -0.17854 0.03652 0.26502 0.02056 19 10 C 1S -0.00410 0.08033 0.01547 0.05041 0.02504 20 1PX 0.02258 -0.08870 0.07597 -0.08044 0.50522 21 1PY -0.05294 -0.06297 -0.04929 -0.37564 0.00223 22 1PZ -0.06684 -0.30986 0.02090 0.21238 -0.02743 23 11 H 1S 0.03843 0.25821 -0.00409 -0.23337 0.14079 24 12 C 1S 0.00558 -0.08220 0.00155 0.04941 -0.02472 25 1PX -0.04187 -0.32401 -0.03515 -0.11777 0.11952 26 1PY 0.04420 -0.02195 0.06756 0.41640 0.10929 27 1PZ -0.00635 0.01159 0.05041 0.00478 0.48556 28 13 H 1S -0.03379 -0.24967 -0.06719 -0.22746 -0.14453 29 14 C 1S 0.01413 0.01294 0.00777 -0.01069 0.04465 30 1PX -0.04047 0.27307 0.05077 0.12035 0.31382 31 1PY 0.06884 -0.25268 -0.02893 -0.33868 0.11704 32 1PZ 0.00179 -0.23176 0.00266 0.00600 0.30511 33 15 H 1S 0.04475 -0.30944 -0.04394 -0.21775 -0.04779 34 16 H 1S -0.04087 0.16848 0.03027 0.27429 -0.01517 16 17 18 19 20 O O V V V Eigenvalues -- -0.38955 -0.35981 0.01906 0.04484 0.06226 1 1 C 1S 0.00090 -0.00500 0.00168 -0.00132 0.00374 2 1PX 0.21819 -0.02286 0.00298 -0.21905 0.00576 3 1PY -0.26067 0.00173 -0.00554 0.25822 -0.00635 4 1PZ 0.61792 0.01139 0.00164 -0.61945 0.00773 5 2 H 1S 0.00054 0.02030 0.00129 0.00066 -0.00259 6 3 H 1S -0.00002 -0.01523 -0.00215 0.00104 -0.00173 7 4 C 1S 0.00146 0.01321 0.00696 0.00102 -0.00319 8 1PX 0.22289 0.04478 0.00999 0.21901 -0.00782 9 1PY -0.25632 0.00271 0.00302 -0.25988 0.00276 10 1PZ 0.61548 -0.01448 -0.00408 0.62117 -0.00783 11 5 H 1S 0.00274 0.02255 -0.00457 -0.00054 0.00296 12 6 H 1S -0.00173 -0.01671 -0.00037 -0.00067 0.00023 13 7 C 1S -0.00425 0.02238 0.02279 -0.00062 0.03558 14 1PX 0.01636 0.53811 0.53393 -0.00248 -0.41032 15 1PY 0.01350 -0.00518 0.00424 -0.00037 -0.05462 16 1PZ 0.00368 0.10288 0.10140 -0.00286 -0.13292 17 8 H 1S -0.00393 -0.00911 0.00252 0.00033 0.00203 18 9 H 1S 0.00867 -0.01003 -0.00626 0.00026 -0.01193 19 10 C 1S 0.00651 -0.00560 -0.00842 -0.00001 -0.00857 20 1PX 0.01999 0.40254 -0.45214 0.00684 0.52507 21 1PY -0.01604 0.02286 -0.02817 0.00003 0.01956 22 1PZ 0.00390 0.15942 -0.11109 0.00155 0.11545 23 11 H 1S 0.00138 -0.06284 -0.04733 -0.00135 -0.06122 24 12 C 1S 0.00086 -0.00554 0.00939 -0.00043 -0.00600 25 1PX -0.00812 -0.27334 -0.22883 -0.00499 -0.27218 26 1PY 0.02041 -0.05899 -0.08094 -0.00167 -0.08931 27 1PZ 0.03143 -0.34223 -0.37282 -0.00911 -0.47198 28 13 H 1S -0.02677 -0.06210 0.04914 -0.00103 -0.06054 29 14 C 1S -0.01045 0.02232 -0.02541 -0.00065 0.03293 30 1PX 0.05187 -0.25216 0.24258 0.00656 0.26128 31 1PY -0.02898 -0.07284 0.07589 0.00047 0.09898 32 1PZ 0.00011 -0.48364 0.46712 0.00597 0.35814 33 15 H 1S -0.03014 -0.00982 -0.00151 0.00156 0.00215 34 16 H 1S 0.01968 -0.00962 0.00806 0.00049 -0.00986 21 22 23 24 25 V V V V V Eigenvalues -- 0.15924 0.19550 0.20377 0.21034 0.21364 1 1 C 1S 0.00150 0.00593 -0.00417 0.01392 0.04663 2 1PX 0.00116 0.00700 0.37174 -0.00793 0.20352 3 1PY -0.00124 -0.00570 -0.13498 0.01284 0.40709 4 1PZ 0.00008 -0.00292 -0.18779 0.01140 0.09884 5 2 H 1S -0.00011 0.00262 0.39551 -0.01738 0.22119 6 3 H 1S -0.00104 -0.00968 -0.40425 0.01576 0.19567 7 4 C 1S 0.00279 0.00773 -0.00938 0.01220 -0.04865 8 1PX 0.00352 0.01203 0.35410 0.00217 0.19296 9 1PY 0.00046 0.00099 -0.14217 0.02776 0.40811 10 1PZ 0.00052 0.00061 -0.18384 0.01489 0.10373 11 5 H 1S -0.00295 -0.01209 -0.37508 -0.00443 -0.21142 12 6 H 1S -0.00086 0.00049 0.40644 -0.03490 -0.20020 13 7 C 1S 0.00404 -0.08325 0.00877 -0.09344 0.13307 14 1PX -0.00255 -0.10335 -0.01084 0.02413 0.04893 15 1PY 0.13748 0.05948 0.00706 0.08287 -0.19030 16 1PZ -0.03007 0.30164 -0.01015 -0.18979 -0.21201 17 8 H 1S 0.09569 -0.26383 0.01000 0.29095 0.07053 18 9 H 1S -0.21806 0.08928 -0.01119 -0.05119 0.02662 19 10 C 1S -0.27126 -0.04014 0.01678 0.26568 -0.26037 20 1PX 0.00284 -0.04488 0.00152 0.10242 0.05081 21 1PY 0.57340 0.09279 -0.00389 -0.06941 -0.12591 22 1PZ -0.13677 0.41146 -0.01818 -0.25469 -0.11969 23 11 H 1S -0.05986 0.41352 -0.02616 -0.43070 0.10628 24 12 C 1S 0.27271 -0.03242 -0.00462 -0.24823 0.22750 25 1PX -0.02173 -0.36484 0.00099 -0.26723 -0.10989 26 1PY 0.58023 0.02653 -0.00403 0.00417 -0.05966 27 1PZ -0.10270 0.14163 0.00445 0.19494 0.10020 28 13 H 1S 0.05859 0.38406 0.00361 0.45596 -0.08291 29 14 C 1S -0.00413 -0.08388 0.01886 0.07008 -0.10962 30 1PX -0.00331 -0.23714 -0.01567 -0.18164 -0.20812 31 1PY 0.13322 0.02992 0.00068 0.10286 -0.08169 32 1PZ -0.02963 0.16995 0.00300 0.07279 0.13556 33 15 H 1S -0.09311 -0.23314 -0.01926 -0.29388 -0.09220 34 16 H 1S 0.21438 0.08576 -0.01249 0.04088 -0.00379 26 27 28 29 30 V V V V V Eigenvalues -- 0.21373 0.21706 0.23196 0.23307 0.23435 1 1 C 1S 0.03109 0.00983 0.01537 0.01849 -0.48814 2 1PX 0.16310 0.02297 0.01621 0.02449 -0.05314 3 1PY 0.32998 0.02534 0.02417 0.04200 -0.18334 4 1PZ 0.07925 0.00383 0.00309 0.00750 -0.05486 5 2 H 1S 0.18213 0.01861 0.00618 0.01289 0.26764 6 3 H 1S 0.16083 0.00261 -0.00474 -0.00043 0.22687 7 4 C 1S -0.04630 -0.00886 -0.05224 -0.08812 0.51713 8 1PX 0.15018 0.01500 -0.00282 -0.00203 -0.09580 9 1PY 0.32344 0.02751 0.00149 -0.00466 -0.14650 10 1PZ 0.08023 0.00786 -0.00036 -0.00365 -0.02658 11 5 H 1S -0.16361 -0.01261 0.03270 0.05512 -0.25217 12 6 H 1S -0.15387 -0.00796 0.03296 0.06265 -0.29518 13 7 C 1S -0.15017 0.05504 -0.36089 -0.25529 0.05089 14 1PX -0.07913 0.03008 -0.03614 -0.00531 -0.03893 15 1PY 0.26830 -0.42291 -0.35300 0.09909 -0.02781 16 1PZ 0.27822 0.00720 0.20673 -0.00967 0.13247 17 8 H 1S -0.10239 -0.14276 -0.00435 0.19734 -0.14979 18 9 H 1S -0.06564 0.35443 0.58842 0.08621 0.02338 19 10 C 1S 0.33445 -0.20260 0.09923 0.19694 0.08839 20 1PX -0.07246 0.01549 0.03045 -0.01806 0.00997 21 1PY 0.17261 -0.15918 0.29440 0.05497 0.04684 22 1PZ 0.16501 -0.11408 -0.13917 0.10873 -0.07943 23 11 H 1S -0.12355 0.06949 -0.23550 -0.05054 -0.12280 24 12 C 1S -0.24291 -0.32317 0.18238 0.16560 0.08999 25 1PX 0.14493 0.16194 -0.10792 0.01606 0.05021 26 1PY 0.05626 0.17096 0.08559 -0.28814 -0.07898 27 1PZ -0.12957 -0.11622 0.04422 0.03027 -0.00650 28 13 H 1S 0.05908 0.14678 0.00118 -0.22642 -0.12054 29 14 C 1S 0.13476 0.12140 -0.05823 -0.43618 0.01034 30 1PX 0.25162 0.15283 -0.00412 -0.10311 -0.11186 31 1PY 0.06694 0.43022 -0.25403 0.31916 0.07676 32 1PZ -0.15254 -0.18962 0.05582 0.00299 0.05152 33 15 H 1S 0.12652 -0.11687 0.12676 0.08533 -0.13002 34 16 H 1S -0.03097 0.34056 -0.18769 0.57566 0.05719 31 32 33 34 V V V V Eigenvalues -- 0.23550 0.24088 0.24181 0.24423 1 1 C 1S -0.30242 -0.22523 -0.00670 0.23884 2 1PX 0.04926 -0.10594 0.39333 -0.14064 3 1PY 0.00374 0.22534 -0.07519 -0.16694 4 1PZ -0.01810 0.12978 -0.17213 -0.02500 5 2 H 1S 0.24704 0.07207 0.33620 -0.28397 6 3 H 1S 0.16782 0.37326 -0.28866 -0.20554 7 4 C 1S 0.08865 -0.24070 -0.10691 0.28413 8 1PX -0.09667 0.10044 -0.39800 0.15237 9 1PY -0.11789 -0.22187 0.09795 0.16652 10 1PZ -0.02251 -0.13015 0.18009 0.00928 11 5 H 1S 0.01610 0.08488 0.41149 -0.34457 12 6 H 1S -0.02670 0.38220 -0.23656 -0.21371 13 7 C 1S -0.20855 0.28667 0.17749 0.15573 14 1PX 0.06236 -0.03151 -0.01053 -0.02370 15 1PY 0.02158 -0.03168 -0.01278 -0.03205 16 1PZ -0.28525 0.14153 0.09293 0.04225 17 8 H 1S 0.38547 -0.32279 -0.20519 -0.14887 18 9 H 1S 0.05625 -0.12978 -0.08836 -0.05982 19 10 C 1S -0.15108 0.01920 0.01446 -0.01089 20 1PX -0.02180 0.07004 0.04555 0.05092 21 1PY -0.06285 -0.03733 -0.02194 -0.03566 22 1PZ 0.17816 -0.20158 -0.12526 -0.11844 23 11 H 1S 0.23852 -0.16112 -0.10324 -0.07682 24 12 C 1S -0.15881 0.00054 0.00508 -0.02752 25 1PX -0.14117 -0.13888 -0.08551 -0.18046 26 1PY 0.13899 0.01023 0.00186 0.03529 27 1PZ 0.03319 0.10788 0.06891 0.11770 28 13 H 1S 0.24890 0.11717 0.06774 0.16709 29 14 C 1S -0.15281 -0.20531 -0.13360 -0.32210 30 1PX 0.25812 0.05441 0.03086 0.15654 31 1PY -0.13721 -0.04803 -0.03206 -0.08472 32 1PZ -0.11959 -0.02376 -0.01665 -0.08400 33 15 H 1S 0.36927 0.19663 0.12848 0.39976 34 16 H 1S -0.01327 0.09237 0.06110 0.14041 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX -0.02573 1.10658 3 1PY -0.05842 -0.02338 1.03861 4 1PZ 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0.84855 12 6 H 1S -0.00517 0.85841 13 7 C 1S 0.00898 0.00048 1.11949 14 1PX -0.02858 -0.00074 -0.01737 1.03441 15 1PY -0.00344 -0.00005 0.04595 0.01322 1.08545 16 1PZ -0.00674 0.00002 0.04373 -0.00828 -0.05370 17 8 H 1S 0.00864 0.00081 0.55334 -0.17310 -0.18444 18 9 H 1S 0.00628 0.00020 0.55679 0.00754 0.78476 19 10 C 1S 0.00516 0.00033 0.32532 0.10640 -0.37236 20 1PX -0.01665 -0.00155 -0.11166 0.89549 0.15553 21 1PY 0.00110 0.00026 0.35055 0.14957 -0.23289 22 1PZ -0.00094 -0.00036 0.34755 0.29604 -0.34138 23 11 H 1S 0.00313 -0.00010 -0.00807 -0.00130 0.00713 24 12 C 1S 0.00092 0.00024 -0.00459 -0.00907 0.01913 25 1PX -0.00127 -0.00024 0.00671 -0.02290 -0.00982 26 1PY 0.00126 0.00007 -0.01227 0.00774 0.02941 27 1PZ -0.00018 -0.00033 -0.00255 0.01957 -0.02046 28 13 H 1S 0.00074 0.00032 0.03241 -0.06179 -0.03543 29 14 C 1S -0.00205 0.00160 -0.01014 0.03858 0.00712 30 1PX -0.00011 -0.00225 -0.01611 -0.06500 0.01540 31 1PY 0.00196 0.00165 -0.01303 -0.00479 0.00811 32 1PZ -0.00269 0.00129 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-0.00284 0.00869 0.05271 -0.00118 21 22 23 24 25 21 1PY 0.97325 22 1PZ -0.01838 1.05394 23 11 H 1S 0.18684 -0.75938 0.85871 24 12 C 1S -0.45788 0.11963 -0.02043 1.10564 25 1PX 0.03948 0.03762 -0.00902 0.05290 1.03141 26 1PY -0.64135 0.18503 -0.03028 -0.02281 -0.03286 27 1PZ 0.14391 0.10273 -0.01801 -0.02909 -0.02453 28 13 H 1S 0.02588 -0.00307 -0.00186 0.56269 0.62745 29 14 C 1S 0.00987 -0.00978 0.03228 0.32562 -0.35902 30 1PX 0.00855 -0.02502 0.06357 0.35642 -0.02166 31 1PY 0.02865 -0.01174 0.03506 0.25315 -0.16641 32 1PZ -0.01025 -0.01814 0.03898 -0.27251 0.63909 33 15 H 1S 0.02824 -0.00469 0.00629 0.00420 0.01301 34 16 H 1S -0.07742 0.02170 -0.01120 -0.01436 0.00824 26 27 28 29 30 26 1PY 0.98972 27 1PZ 0.02051 0.98988 28 13 H 1S -0.39508 -0.30748 0.85835 29 14 C 1S -0.22903 0.27302 -0.00736 1.12038 30 1PX -0.16204 0.64270 -0.02439 -0.04697 1.07034 31 1PY -0.00669 0.31049 0.00022 -0.02894 -0.04981 32 1PZ 0.30259 0.52377 0.00924 0.03816 -0.01151 33 15 H 1S 0.00916 -0.01011 0.08870 0.55321 -0.64086 34 16 H 1S -0.00308 -0.00552 -0.02244 0.55657 0.04673 31 32 33 34 31 1PY 1.11471 32 1PZ 0.01481 1.02570 33 15 H 1S 0.39369 0.30360 0.84095 34 16 H 1S -0.79806 0.13640 -0.00001 0.85143 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX 0.00000 1.10658 3 1PY 0.00000 0.00000 1.03861 4 1PZ 0.00000 0.00000 0.00000 1.02851 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85816 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85504 7 4 C 1S 0.00000 1.11834 8 1PX 0.00000 0.00000 1.11214 9 1PY 0.00000 0.00000 0.00000 1.03521 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02421 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84855 12 6 H 1S 0.00000 0.85841 13 7 C 1S 0.00000 0.00000 1.11949 14 1PX 0.00000 0.00000 0.00000 1.03441 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08545 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09886 17 8 H 1S 0.00000 0.84438 18 9 H 1S 0.00000 0.00000 0.85062 19 10 C 1S 0.00000 0.00000 0.00000 1.10626 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97566 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97325 22 1PZ 0.00000 1.05394 23 11 H 1S 0.00000 0.00000 0.85871 24 12 C 1S 0.00000 0.00000 0.00000 1.10564 25 1PX 0.00000 0.00000 0.00000 0.00000 1.03141 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98972 27 1PZ 0.00000 0.98988 28 13 H 1S 0.00000 0.00000 0.85835 29 14 C 1S 0.00000 0.00000 0.00000 1.12038 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07034 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.11471 32 1PZ 0.00000 1.02570 33 15 H 1S 0.00000 0.00000 0.84095 34 16 H 1S 0.00000 0.00000 0.00000 0.85143 Gross orbital populations: 1 1 1 C 1S 1.11671 2 1PX 1.10658 3 1PY 1.03861 4 1PZ 1.02851 5 2 H 1S 0.85816 6 3 H 1S 0.85504 7 4 C 1S 1.11834 8 1PX 1.11214 9 1PY 1.03521 10 1PZ 1.02421 11 5 H 1S 0.84855 12 6 H 1S 0.85841 13 7 C 1S 1.11949 14 1PX 1.03441 15 1PY 1.08545 16 1PZ 1.09886 17 8 H 1S 0.84438 18 9 H 1S 0.85062 19 10 C 1S 1.10626 20 1PX 0.97566 21 1PY 0.97325 22 1PZ 1.05394 23 11 H 1S 0.85871 24 12 C 1S 1.10564 25 1PX 1.03141 26 1PY 0.98972 27 1PZ 0.98988 28 13 H 1S 0.85835 29 14 C 1S 1.12038 30 1PX 1.07034 31 1PY 1.11471 32 1PZ 1.02570 33 15 H 1S 0.84095 34 16 H 1S 0.85143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290417 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858160 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289893 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848547 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858409 7 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.338210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844381 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.109106 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858708 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116660 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.858355 0.000000 0.000000 0.000000 14 C 0.000000 4.331124 0.000000 0.000000 15 H 0.000000 0.000000 0.840947 0.000000 16 H 0.000000 0.000000 0.000000 0.851425 Mulliken charges: 1 1 C -0.290417 2 H 0.141840 3 H 0.144962 4 C -0.289893 5 H 0.151453 6 H 0.141591 7 C -0.338210 8 H 0.155619 9 H 0.149378 10 C -0.109106 11 H 0.141292 12 C -0.116660 13 H 0.141645 14 C -0.331124 15 H 0.159053 16 H 0.148575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003614 4 C 0.003151 7 C -0.033212 10 C 0.032186 12 C 0.024985 14 C -0.023496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1215 Y= -0.0369 Z= -0.1156 Tot= 0.1717 N-N= 1.308287465789D+02 E-N=-2.197179828445D+02 KE=-2.074997579370D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035687 -1.029679 2 O -0.983917 -0.984944 3 O -0.942656 -0.935002 4 O -0.803046 -0.803780 5 O -0.753625 -0.772014 6 O -0.683851 -0.688821 7 O -0.614895 -0.592581 8 O -0.585850 -0.574843 9 O -0.544624 -0.490411 10 O -0.538093 -0.512806 11 O -0.528161 -0.484076 12 O -0.472571 -0.476425 13 O -0.440254 -0.464433 14 O -0.435171 -0.438125 15 O -0.412422 -0.397764 16 O -0.389551 -0.373670 17 O -0.359811 -0.355615 18 V 0.019056 -0.256296 19 V 0.044841 -0.237731 20 V 0.062260 -0.228825 21 V 0.159239 -0.178925 22 V 0.195498 -0.204111 23 V 0.203767 -0.231207 24 V 0.210343 -0.231593 25 V 0.213642 -0.156823 26 V 0.213733 -0.155641 27 V 0.217063 -0.175811 28 V 0.231963 -0.199457 29 V 0.233069 -0.213533 30 V 0.234353 -0.214953 31 V 0.235505 -0.210433 32 V 0.240881 -0.208901 33 V 0.241808 -0.193785 34 V 0.244235 -0.214912 Total kinetic energy from orbitals=-2.074997579370D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C6H10|SB6014|02-Nov-2017| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||EX1_OPTReactantPM6||0,1|C,-2.6759974926,-0.7514595304, -0.5916138274|H,-3.6713022333,-1.1581553791,-0.475876585|H,-1.99013100 87,-1.4384349694,-1.0698564009|C,-2.3297053121,0.465785298,-0.19134123 15|H,-1.3313313586,0.8710166596,-0.3094522399|H,-3.0132246995,1.155079 6812,0.2850187689|C,1.1033618029,1.6409412769,0.5963013114|H,0.7845907 014,1.3535219224,1.5888868456|H,0.9928864015,2.6975759585,0.4016010574 |C,1.5962848705,0.7801376315,-0.2948617975|H,1.9194396031,1.1072902895 ,-1.2874054516|C,1.7730799104,-0.6581841886,-0.0426600713|H,2.73570948 95,-1.0584730477,-0.3734637505|C,0.8519958446,-1.4375281761,0.52453981 66|H,-0.1139418553,-1.0775636262,0.8549348508|H,0.9934273363,-2.494907 8002,0.6935117049||Version=EM64W-G09RevD.01|State=1-A|HF=0.0705833|RMS D=1.949e-009|RMSF=2.819e-006|Dipole=0.0540584,-0.0062113,-0.040043|PG= C01 [X(C6H10)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:54:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.chk" ------------------ EX1_OPTReactantPM6 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6759974926,-0.7514595304,-0.5916138274 H,0,-3.6713022333,-1.1581553791,-0.475876585 H,0,-1.9901310087,-1.4384349694,-1.0698564009 C,0,-2.3297053121,0.465785298,-0.1913412315 H,0,-1.3313313586,0.8710166596,-0.3094522399 H,0,-3.0132246995,1.1550796812,0.2850187689 C,0,1.1033618029,1.6409412769,0.5963013114 H,0,0.7845907014,1.3535219224,1.5888868456 H,0,0.9928864015,2.6975759585,0.4016010574 C,0,1.5962848705,0.7801376315,-0.2948617975 H,0,1.9194396031,1.1072902895,-1.2874054516 C,0,1.7730799104,-0.6581841886,-0.0426600713 H,0,2.7357094895,-1.0584730477,-0.3734637505 C,0,0.8519958446,-1.4375281761,0.5245398166 H,0,-0.1139418553,-1.0775636262,0.8549348508 H,0,0.9934273363,-2.4949078002,0.6935117049 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0822 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(3,14) 3.2588 calculate D2E/DX2 analytically ! ! R5 R(3,15) 2.712 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0839 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0813 calculate D2E/DX2 analytically ! ! R8 R(5,7) 2.7094 calculate D2E/DX2 analytically ! ! R9 R(5,8) 2.8833 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.3335 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.4709 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0938 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3332 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0721 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5549 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.3728 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 109.6553 calculate D2E/DX2 analytically ! ! A5 A(1,3,15) 92.3119 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 123.3865 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 123.5401 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.0734 calculate D2E/DX2 analytically ! ! A9 A(4,5,7) 153.8294 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 131.8159 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 97.2282 calculate D2E/DX2 analytically ! ! A12 A(5,7,10) 85.7172 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 113.2857 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 123.4222 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 123.2889 calculate D2E/DX2 analytically ! ! A16 A(7,10,11) 121.502 calculate D2E/DX2 analytically ! ! A17 A(7,10,12) 124.13 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 114.3624 calculate D2E/DX2 analytically ! ! A19 A(10,12,13) 114.3172 calculate D2E/DX2 analytically ! ! A20 A(10,12,14) 124.1599 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.5188 calculate D2E/DX2 analytically ! ! A22 A(3,14,12) 113.2379 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 100.9802 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.501 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.2541 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.2434 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -135.5627 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,15) -130.3351 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,14) 44.56 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,15) 49.7876 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -179.9488 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0125 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -0.0842 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 179.8771 calculate D2E/DX2 analytically ! ! D9 D(1,3,14,12) -98.1106 calculate D2E/DX2 analytically ! ! D10 D(1,3,14,16) 128.164 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) -106.0761 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,8) -106.4828 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,7) 73.9589 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,8) 73.5522 calculate D2E/DX2 analytically ! ! D15 D(4,5,7,9) -114.0401 calculate D2E/DX2 analytically ! ! D16 D(4,5,7,10) 122.9141 calculate D2E/DX2 analytically ! ! D17 D(5,7,10,11) 95.8152 calculate D2E/DX2 analytically ! ! D18 D(5,7,10,12) -85.0906 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,11) -179.3345 calculate D2E/DX2 analytically ! ! D20 D(8,7,10,12) -0.2403 calculate D2E/DX2 analytically ! ! D21 D(9,7,10,11) -0.0259 calculate D2E/DX2 analytically ! ! D22 D(9,7,10,12) 179.0683 calculate D2E/DX2 analytically ! ! D23 D(7,10,12,13) -134.9229 calculate D2E/DX2 analytically ! ! D24 D(7,10,12,14) 45.8153 calculate D2E/DX2 analytically ! ! D25 D(11,10,12,13) 44.2294 calculate D2E/DX2 analytically ! ! D26 D(11,10,12,14) -135.0325 calculate D2E/DX2 analytically ! ! D27 D(10,12,14,3) 57.3706 calculate D2E/DX2 analytically ! ! D28 D(10,12,14,15) -0.187 calculate D2E/DX2 analytically ! ! D29 D(10,12,14,16) 179.3378 calculate D2E/DX2 analytically ! ! D30 D(13,12,14,3) -121.8403 calculate D2E/DX2 analytically ! ! D31 D(13,12,14,15) -179.3979 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,16) 0.127 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 -2.675997 -0.751460 -0.591614 2 1 0 -3.671302 -1.158155 -0.475877 3 1 0 -1.990131 -1.438435 -1.069856 4 6 0 -2.329705 0.465785 -0.191341 5 1 0 -1.331331 0.871017 -0.309452 6 1 0 -3.013225 1.155080 0.285019 7 6 0 1.103362 1.640941 0.596301 8 1 0 0.784591 1.353522 1.588887 9 1 0 0.992886 2.697576 0.401601 10 6 0 1.596285 0.780138 -0.294862 11 1 0 1.919440 1.107290 -1.287405 12 6 0 1.773080 -0.658184 -0.042660 13 1 0 2.735709 -1.058473 -0.373464 14 6 0 0.851996 -1.437528 0.524540 15 1 0 -0.113942 -1.077564 0.854935 16 1 0 0.993427 -2.494908 0.693512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.082157 1.804911 0.000000 4 C 1.327336 2.125565 2.124419 0.000000 5 H 2.126069 3.101725 2.519087 1.083934 0.000000 6 H 2.125347 2.522515 3.099794 1.081316 1.806337 7 C 4.627989 5.637546 4.672081 3.713128 2.709410 8 H 4.600131 5.516045 4.750055 3.695420 2.883336 9 H 5.132546 6.114842 5.307557 4.046243 3.040379 10 C 4.548214 5.615801 4.287780 3.939915 2.929063 11 H 5.005709 6.086643 4.670416 4.434875 3.402900 12 C 4.483786 5.484427 3.978150 4.256555 3.470879 13 H 5.424797 6.408605 4.791962 5.292916 4.501983 14 C 3.763406 4.641024 3.258801 3.776018 3.285094 15 H 2.960232 3.798996 2.712035 2.895898 2.575810 16 H 4.260967 4.991400 3.623151 4.537828 4.211875 6 7 8 9 10 6 H 0.000000 7 C 4.156831 0.000000 8 H 4.020305 1.081412 0.000000 9 H 4.294393 1.080088 1.805413 0.000000 10 C 4.660946 1.333465 2.129818 2.127374 0.000000 11 H 5.177449 2.121112 3.101865 2.498050 1.093892 12 C 5.128744 2.478462 2.772367 3.473787 1.470929 13 H 6.195455 3.300279 3.670886 4.212607 2.164476 14 C 4.660356 3.089548 2.987865 4.139330 2.478594 15 H 3.703423 2.989814 2.693738 3.960083 2.774520 16 H 5.435305 4.138452 3.956731 5.200683 3.473650 11 12 13 14 15 11 H 0.000000 12 C 2.165113 0.000000 13 H 2.488396 1.093763 0.000000 14 C 3.301315 1.333225 2.120960 0.000000 15 H 3.673942 2.131292 3.103198 1.082484 0.000000 16 H 4.213949 2.126819 2.497464 1.080095 1.805876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.784282 -0.424037 -0.260011 2 1 0 -3.802174 -0.694002 -0.014161 3 1 0 -2.250426 -1.209951 -0.778084 4 6 0 -2.244066 0.750794 0.039590 5 1 0 -1.223611 1.018830 -0.208889 6 1 0 -2.775540 1.538639 0.555419 7 6 0 1.377400 1.496451 0.380623 8 1 0 1.143612 1.286497 1.415376 9 1 0 1.377863 2.551307 0.148531 10 6 0 1.651090 0.549375 -0.517302 11 1 0 1.894169 0.798136 -1.554428 12 6 0 1.674979 -0.890387 -0.217058 13 1 0 2.534611 -1.423140 -0.633621 14 6 0 0.736477 -1.524027 0.486649 15 1 0 -0.131503 -1.030819 0.905131 16 1 0 0.763408 -2.584507 0.689780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3111123 1.6395357 1.2864819 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.261530351909 -0.801313152631 -0.491350334701 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 H2 Shell 2 S 6 bf 5 - 5 -7.185067605423 -1.311473823849 -0.026759878261 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 H3 Shell 3 S 6 bf 6 - 6 -4.252688754139 -2.286476944304 -1.470366578144 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 C4 Shell 4 SP 6 bf 7 - 10 -4.240669834754 1.418795106452 0.074813599856 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 H5 Shell 5 S 6 bf 11 - 11 -2.312289473614 1.925309253977 -0.394743534813 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 H6 Shell 6 S 6 bf 12 - 12 -5.245010243283 2.907605871395 1.049590628999 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 C7 Shell 7 SP 6 bf 13 - 16 2.602908678658 2.827881996688 0.719273784210 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 H8 Shell 8 S 6 bf 17 - 17 2.161113611011 2.431127147989 2.674673455279 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 18 - 18 2.603783880487 4.821272365210 0.280682742684 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 C10 Shell 10 SP 6 bf 19 - 22 3.120107053304 1.038167862652 -0.977558172910 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 H11 Shell 11 S 6 bf 23 - 23 3.579459958637 1.508257551227 -2.937443239308 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 C12 Shell 12 SP 6 bf 24 - 27 3.165252466271 -1.682588156127 -0.410179763811 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 H13 Shell 13 S 6 bf 28 - 28 4.789721539204 -2.689344894921 -1.197371032889 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 C14 Shell 14 SP 6 bf 29 - 32 1.391740437950 -2.879993631002 0.919633140306 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 H15 Shell 15 S 6 bf 33 - 33 -0.248504855786 -1.947965610852 1.710448776402 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 H16 Shell 16 S 6 bf 34 - 34 1.442631245784 -4.884011072072 1.303495142348 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8287465789 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTReactantPM6.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=895192. 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) = 0.705833408824E-01 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.89D-01 Max=3.08D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=2.34D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.46D-03 Max=5.33D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.52D-04 Max=5.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.55D-04 Max=9.46D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.27D-05 Max=1.53D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=3.89D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=4.53D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.64D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.08D-09 Max=2.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 46.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03569 -0.98392 -0.94266 -0.80305 -0.75362 Alpha occ. eigenvalues -- -0.68385 -0.61489 -0.58585 -0.54462 -0.53809 Alpha occ. eigenvalues -- -0.52816 -0.47257 -0.44025 -0.43517 -0.41242 Alpha occ. eigenvalues -- -0.38955 -0.35981 Alpha virt. eigenvalues -- 0.01906 0.04484 0.06226 0.15924 0.19550 Alpha virt. eigenvalues -- 0.20377 0.21034 0.21364 0.21373 0.21706 Alpha virt. eigenvalues -- 0.23196 0.23307 0.23435 0.23550 0.24088 Alpha virt. eigenvalues -- 0.24181 0.24423 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03569 -0.98392 -0.94266 -0.80305 -0.75362 1 1 C 1S 0.06070 0.59761 -0.00597 -0.04102 -0.44203 2 1PX 0.01337 0.07403 0.00087 0.01357 0.13204 3 1PY 0.01640 0.16136 -0.00841 -0.00227 0.28960 4 1PZ 0.00442 0.04173 -0.00112 -0.00026 0.07387 5 2 H 1S 0.02092 0.22952 -0.00230 -0.02590 -0.31302 6 3 H 1S 0.02717 0.22884 0.00376 -0.01086 -0.31266 7 4 C 1S 0.07082 0.59454 -0.01974 0.00014 0.44663 8 1PX 0.00357 -0.07601 -0.00141 0.02691 0.12834 9 1PY -0.01530 -0.16303 -0.00340 0.01721 0.28632 10 1PZ -0.00461 -0.04069 0.00144 0.00403 0.07415 11 5 H 1S 0.04585 0.22404 -0.01738 0.02577 0.30874 12 6 H 1S 0.02572 0.22804 -0.00965 0.00094 0.31598 13 7 C 1S 0.36903 -0.04421 -0.47497 0.37189 -0.03001 14 1PX 0.02416 -0.01101 -0.02971 -0.04763 -0.01438 15 1PY -0.12902 0.01718 0.03978 0.12496 -0.00319 16 1PZ -0.08631 0.01327 0.09045 0.10763 0.00238 17 8 H 1S 0.14580 -0.01366 -0.17335 0.22706 -0.00865 18 9 H 1S 0.12309 -0.01352 -0.21031 0.22917 -0.01507 19 10 C 1S 0.50714 -0.07073 -0.31792 -0.28642 -0.00454 20 1PX -0.03035 -0.00312 0.01568 -0.09212 -0.00501 21 1PY -0.04016 0.00552 -0.23946 0.26226 -0.02197 22 1PZ 0.09870 -0.01080 -0.07155 0.17148 -0.01055 23 11 H 1S 0.18104 -0.02690 -0.13537 -0.19990 0.00048 24 12 C 1S 0.50168 -0.06228 0.33029 -0.28002 0.01656 25 1PX -0.07619 -0.00041 -0.10745 -0.18290 0.00631 26 1PY 0.07078 -0.01350 -0.20492 -0.19484 0.00502 27 1PZ 0.04014 0.00014 0.08936 0.19161 -0.00836 28 13 H 1S 0.17856 -0.02549 0.14025 -0.19600 0.01091 29 14 C 1S 0.36275 -0.01934 0.47956 0.37331 -0.01889 30 1PX 0.09450 -0.02386 0.08628 -0.10706 0.00872 31 1PY 0.09732 -0.00776 0.01273 -0.08308 0.01022 32 1PZ -0.07501 0.01197 -0.06243 0.09731 -0.00661 33 15 H 1S 0.14509 0.01364 0.17344 0.22501 -0.00980 34 16 H 1S 0.12021 -0.00479 0.21120 0.22879 -0.01580 6 7 8 9 10 O O O O O Eigenvalues -- -0.68385 -0.61489 -0.58585 -0.54462 -0.53809 1 1 C 1S 0.01632 -0.00153 -0.00054 -0.00718 -0.00094 2 1PX -0.02462 0.05477 0.47614 -0.07821 -0.07889 3 1PY 0.01004 -0.03397 -0.15292 -0.04952 -0.08071 4 1PZ 0.00487 -0.02659 -0.23125 0.02369 -0.00112 5 2 H 1S 0.02081 -0.03157 -0.30307 0.06053 0.06702 6 3 H 1S -0.01033 0.04207 0.29780 -0.00614 0.01707 7 4 C 1S 0.00279 -0.01174 0.00202 -0.00929 -0.00927 8 1PX -0.02631 0.06982 0.46868 -0.02042 0.01642 9 1PY 0.00094 -0.01880 -0.16123 0.07316 0.09327 10 1PZ 0.00216 -0.02398 -0.23205 0.05549 0.03832 11 5 H 1S -0.01601 0.04332 0.29549 -0.00702 0.02699 12 6 H 1S 0.01009 -0.04351 -0.29897 0.05863 0.05115 13 7 C 1S 0.22696 -0.04080 0.00207 0.01771 -0.01321 14 1PX -0.05949 -0.06467 -0.02738 -0.07906 -0.09555 15 1PY 0.16347 -0.32438 0.09568 0.19710 0.44982 16 1PZ 0.29606 0.19841 0.01359 0.40611 -0.07369 17 8 H 1S 0.26471 0.14879 0.00479 0.26975 -0.09311 18 9 H 1S 0.17341 -0.25076 0.06328 0.08985 0.31549 19 10 C 1S -0.30761 0.00032 -0.02259 -0.00486 -0.05192 20 1PX 0.00407 -0.13188 0.01364 0.13287 -0.06770 21 1PY -0.13406 -0.24897 -0.01475 -0.35161 -0.05906 22 1PZ 0.19759 0.33215 -0.08571 -0.21407 -0.32823 23 11 H 1S -0.27730 -0.26414 0.04485 0.11277 0.17255 24 12 C 1S 0.31040 0.00311 0.01750 -0.01184 0.05292 25 1PX 0.16319 -0.22704 0.05672 0.22245 -0.35083 26 1PY -0.17072 0.33942 -0.02981 0.26105 0.00871 27 1PZ -0.01388 0.13851 -0.06435 -0.25794 0.04353 28 13 H 1S 0.27835 -0.25967 0.06673 0.10400 -0.18185 29 14 C 1S -0.22847 -0.04393 -0.02508 0.02280 0.01088 30 1PX 0.28940 -0.10913 -0.03197 -0.38984 0.00215 31 1PY 0.07369 0.36718 -0.01493 -0.08563 0.43461 32 1PZ -0.16701 0.02462 -0.00427 0.22173 -0.18769 33 15 H 1S -0.26422 0.14723 0.01938 0.26370 0.08148 34 16 H 1S -0.17441 -0.25181 -0.00384 0.10011 -0.32135 11 12 13 14 15 O O O O O Eigenvalues -- -0.52816 -0.47257 -0.44025 -0.43517 -0.41242 1 1 C 1S 0.00155 0.00728 0.00191 0.00373 0.00126 2 1PX 0.22867 -0.00971 0.42443 -0.05661 -0.05908 3 1PY 0.53502 0.01136 -0.14290 0.02390 0.01165 4 1PZ 0.14656 -0.02105 -0.21879 -0.01452 -0.01751 5 2 H 1S -0.23280 0.00539 -0.34310 0.03938 0.04427 6 3 H 1S -0.25222 -0.00360 0.34585 -0.03411 -0.03152 7 4 C 1S -0.00206 0.00186 0.00047 0.00647 0.01612 8 1PX -0.25560 0.01662 -0.42432 0.05618 0.08167 9 1PY -0.52998 -0.00384 0.14620 -0.00087 0.01115 10 1PZ -0.12688 -0.03629 0.20117 -0.06629 -0.06808 11 5 H 1S -0.24896 0.02053 -0.34046 0.05361 0.06128 12 6 H 1S -0.23882 -0.02110 0.34235 -0.04631 -0.04541 13 7 C 1S 0.00733 -0.01475 0.00238 -0.00870 -0.04765 14 1PX 0.00110 -0.18923 0.08165 -0.00586 0.39617 15 1PY 0.09936 -0.14576 0.05064 0.28728 0.09934 16 1PZ 0.04183 0.37175 0.02272 -0.19702 0.18601 17 8 H 1S 0.01797 0.31196 -0.00731 -0.21415 0.04182 18 9 H 1S 0.06628 -0.17854 0.03652 0.26502 0.02056 19 10 C 1S -0.00410 0.08033 0.01547 0.05041 0.02504 20 1PX 0.02258 -0.08870 0.07597 -0.08044 0.50522 21 1PY -0.05294 -0.06297 -0.04929 -0.37564 0.00223 22 1PZ -0.06684 -0.30986 0.02090 0.21238 -0.02743 23 11 H 1S 0.03843 0.25821 -0.00409 -0.23337 0.14079 24 12 C 1S 0.00558 -0.08220 0.00155 0.04941 -0.02472 25 1PX -0.04187 -0.32401 -0.03515 -0.11777 0.11952 26 1PY 0.04420 -0.02195 0.06756 0.41640 0.10929 27 1PZ -0.00635 0.01159 0.05041 0.00478 0.48556 28 13 H 1S -0.03379 -0.24967 -0.06719 -0.22746 -0.14453 29 14 C 1S 0.01413 0.01294 0.00777 -0.01069 0.04465 30 1PX -0.04047 0.27307 0.05077 0.12035 0.31382 31 1PY 0.06884 -0.25268 -0.02893 -0.33868 0.11704 32 1PZ 0.00179 -0.23176 0.00266 0.00600 0.30511 33 15 H 1S 0.04475 -0.30944 -0.04394 -0.21775 -0.04779 34 16 H 1S -0.04087 0.16848 0.03027 0.27429 -0.01517 16 17 18 19 20 O O V V V Eigenvalues -- -0.38955 -0.35981 0.01906 0.04484 0.06226 1 1 C 1S 0.00090 -0.00500 0.00168 -0.00132 0.00374 2 1PX 0.21819 -0.02286 0.00298 -0.21905 0.00576 3 1PY -0.26067 0.00173 -0.00554 0.25822 -0.00635 4 1PZ 0.61792 0.01139 0.00164 -0.61945 0.00773 5 2 H 1S 0.00054 0.02030 0.00129 0.00066 -0.00259 6 3 H 1S -0.00002 -0.01523 -0.00215 0.00104 -0.00173 7 4 C 1S 0.00146 0.01321 0.00696 0.00102 -0.00319 8 1PX 0.22289 0.04478 0.00999 0.21901 -0.00782 9 1PY -0.25632 0.00271 0.00302 -0.25988 0.00276 10 1PZ 0.61548 -0.01448 -0.00408 0.62117 -0.00783 11 5 H 1S 0.00274 0.02255 -0.00457 -0.00054 0.00296 12 6 H 1S -0.00173 -0.01671 -0.00037 -0.00067 0.00023 13 7 C 1S -0.00425 0.02238 0.02279 -0.00062 0.03558 14 1PX 0.01636 0.53811 0.53393 -0.00248 -0.41032 15 1PY 0.01350 -0.00518 0.00424 -0.00037 -0.05462 16 1PZ 0.00368 0.10288 0.10140 -0.00286 -0.13292 17 8 H 1S -0.00393 -0.00911 0.00252 0.00033 0.00203 18 9 H 1S 0.00867 -0.01003 -0.00626 0.00026 -0.01193 19 10 C 1S 0.00651 -0.00560 -0.00842 -0.00001 -0.00857 20 1PX 0.01999 0.40254 -0.45214 0.00684 0.52507 21 1PY -0.01604 0.02286 -0.02817 0.00003 0.01956 22 1PZ 0.00390 0.15942 -0.11109 0.00155 0.11545 23 11 H 1S 0.00138 -0.06284 -0.04733 -0.00135 -0.06122 24 12 C 1S 0.00086 -0.00554 0.00939 -0.00043 -0.00600 25 1PX -0.00812 -0.27334 -0.22883 -0.00499 -0.27218 26 1PY 0.02041 -0.05899 -0.08094 -0.00167 -0.08931 27 1PZ 0.03143 -0.34223 -0.37282 -0.00911 -0.47198 28 13 H 1S -0.02677 -0.06210 0.04914 -0.00103 -0.06054 29 14 C 1S -0.01045 0.02232 -0.02541 -0.00065 0.03293 30 1PX 0.05187 -0.25216 0.24258 0.00656 0.26128 31 1PY -0.02898 -0.07284 0.07589 0.00047 0.09898 32 1PZ 0.00011 -0.48364 0.46712 0.00597 0.35814 33 15 H 1S -0.03014 -0.00982 -0.00151 0.00156 0.00215 34 16 H 1S 0.01968 -0.00962 0.00806 0.00049 -0.00986 21 22 23 24 25 V V V V V Eigenvalues -- 0.15924 0.19550 0.20377 0.21034 0.21364 1 1 C 1S 0.00150 0.00593 -0.00417 0.01392 0.04663 2 1PX 0.00116 0.00700 0.37174 -0.00793 0.20352 3 1PY -0.00124 -0.00570 -0.13498 0.01284 0.40709 4 1PZ 0.00008 -0.00292 -0.18779 0.01140 0.09884 5 2 H 1S -0.00011 0.00262 0.39551 -0.01738 0.22119 6 3 H 1S -0.00104 -0.00968 -0.40425 0.01576 0.19567 7 4 C 1S 0.00279 0.00773 -0.00938 0.01220 -0.04865 8 1PX 0.00352 0.01203 0.35410 0.00217 0.19296 9 1PY 0.00046 0.00099 -0.14217 0.02776 0.40811 10 1PZ 0.00052 0.00061 -0.18384 0.01489 0.10373 11 5 H 1S -0.00295 -0.01209 -0.37508 -0.00443 -0.21142 12 6 H 1S -0.00086 0.00049 0.40644 -0.03490 -0.20020 13 7 C 1S 0.00404 -0.08325 0.00877 -0.09344 0.13307 14 1PX -0.00255 -0.10335 -0.01084 0.02413 0.04893 15 1PY 0.13748 0.05948 0.00706 0.08287 -0.19030 16 1PZ -0.03007 0.30164 -0.01015 -0.18979 -0.21201 17 8 H 1S 0.09569 -0.26383 0.01000 0.29095 0.07053 18 9 H 1S -0.21806 0.08928 -0.01119 -0.05119 0.02661 19 10 C 1S -0.27126 -0.04014 0.01678 0.26568 -0.26037 20 1PX 0.00284 -0.04488 0.00152 0.10242 0.05081 21 1PY 0.57340 0.09279 -0.00389 -0.06941 -0.12591 22 1PZ -0.13677 0.41146 -0.01818 -0.25469 -0.11969 23 11 H 1S -0.05986 0.41352 -0.02616 -0.43070 0.10628 24 12 C 1S 0.27271 -0.03242 -0.00462 -0.24823 0.22750 25 1PX -0.02173 -0.36484 0.00099 -0.26723 -0.10989 26 1PY 0.58023 0.02653 -0.00403 0.00417 -0.05966 27 1PZ -0.10270 0.14163 0.00445 0.19494 0.10020 28 13 H 1S 0.05859 0.38406 0.00361 0.45596 -0.08291 29 14 C 1S -0.00413 -0.08388 0.01886 0.07008 -0.10962 30 1PX -0.00331 -0.23714 -0.01567 -0.18164 -0.20812 31 1PY 0.13322 0.02992 0.00068 0.10286 -0.08169 32 1PZ -0.02963 0.16995 0.00300 0.07279 0.13556 33 15 H 1S -0.09311 -0.23314 -0.01926 -0.29388 -0.09220 34 16 H 1S 0.21438 0.08576 -0.01249 0.04088 -0.00379 26 27 28 29 30 V V V V V Eigenvalues -- 0.21373 0.21706 0.23196 0.23307 0.23435 1 1 C 1S 0.03109 0.00983 0.01537 0.01849 -0.48814 2 1PX 0.16310 0.02297 0.01621 0.02449 -0.05314 3 1PY 0.32998 0.02534 0.02417 0.04200 -0.18334 4 1PZ 0.07925 0.00383 0.00309 0.00750 -0.05486 5 2 H 1S 0.18213 0.01861 0.00618 0.01289 0.26764 6 3 H 1S 0.16083 0.00261 -0.00474 -0.00043 0.22687 7 4 C 1S -0.04630 -0.00886 -0.05224 -0.08812 0.51713 8 1PX 0.15018 0.01500 -0.00282 -0.00203 -0.09580 9 1PY 0.32344 0.02751 0.00149 -0.00466 -0.14650 10 1PZ 0.08023 0.00786 -0.00036 -0.00365 -0.02658 11 5 H 1S -0.16361 -0.01261 0.03270 0.05512 -0.25217 12 6 H 1S -0.15387 -0.00796 0.03296 0.06265 -0.29518 13 7 C 1S -0.15017 0.05504 -0.36089 -0.25529 0.05089 14 1PX -0.07913 0.03008 -0.03614 -0.00531 -0.03893 15 1PY 0.26831 -0.42291 -0.35300 0.09909 -0.02781 16 1PZ 0.27822 0.00720 0.20673 -0.00967 0.13247 17 8 H 1S -0.10239 -0.14276 -0.00435 0.19734 -0.14979 18 9 H 1S -0.06564 0.35443 0.58842 0.08621 0.02338 19 10 C 1S 0.33445 -0.20260 0.09923 0.19694 0.08839 20 1PX -0.07246 0.01549 0.03045 -0.01806 0.00997 21 1PY 0.17261 -0.15918 0.29440 0.05497 0.04684 22 1PZ 0.16501 -0.11408 -0.13917 0.10873 -0.07943 23 11 H 1S -0.12355 0.06949 -0.23550 -0.05054 -0.12280 24 12 C 1S -0.24291 -0.32317 0.18238 0.16560 0.08999 25 1PX 0.14493 0.16194 -0.10792 0.01606 0.05021 26 1PY 0.05626 0.17096 0.08559 -0.28814 -0.07898 27 1PZ -0.12957 -0.11622 0.04422 0.03027 -0.00650 28 13 H 1S 0.05908 0.14678 0.00118 -0.22642 -0.12054 29 14 C 1S 0.13476 0.12140 -0.05823 -0.43618 0.01034 30 1PX 0.25163 0.15283 -0.00412 -0.10311 -0.11186 31 1PY 0.06694 0.43022 -0.25403 0.31916 0.07676 32 1PZ -0.15254 -0.18962 0.05582 0.00299 0.05152 33 15 H 1S 0.12652 -0.11687 0.12676 0.08533 -0.13002 34 16 H 1S -0.03097 0.34056 -0.18769 0.57566 0.05719 31 32 33 34 V V V V Eigenvalues -- 0.23550 0.24088 0.24181 0.24423 1 1 C 1S -0.30242 -0.22523 -0.00670 0.23884 2 1PX 0.04926 -0.10594 0.39333 -0.14064 3 1PY 0.00374 0.22534 -0.07519 -0.16694 4 1PZ -0.01810 0.12978 -0.17213 -0.02500 5 2 H 1S 0.24704 0.07207 0.33620 -0.28397 6 3 H 1S 0.16782 0.37326 -0.28866 -0.20554 7 4 C 1S 0.08865 -0.24070 -0.10691 0.28413 8 1PX -0.09667 0.10044 -0.39800 0.15237 9 1PY -0.11789 -0.22187 0.09795 0.16652 10 1PZ -0.02251 -0.13015 0.18009 0.00928 11 5 H 1S 0.01610 0.08488 0.41149 -0.34457 12 6 H 1S -0.02670 0.38220 -0.23656 -0.21371 13 7 C 1S -0.20855 0.28667 0.17749 0.15573 14 1PX 0.06236 -0.03151 -0.01053 -0.02370 15 1PY 0.02158 -0.03168 -0.01278 -0.03205 16 1PZ -0.28525 0.14153 0.09293 0.04225 17 8 H 1S 0.38547 -0.32279 -0.20519 -0.14887 18 9 H 1S 0.05625 -0.12978 -0.08836 -0.05982 19 10 C 1S -0.15108 0.01920 0.01446 -0.01089 20 1PX -0.02180 0.07004 0.04555 0.05092 21 1PY -0.06285 -0.03733 -0.02194 -0.03566 22 1PZ 0.17816 -0.20158 -0.12526 -0.11844 23 11 H 1S 0.23852 -0.16112 -0.10324 -0.07682 24 12 C 1S -0.15881 0.00054 0.00508 -0.02752 25 1PX -0.14117 -0.13888 -0.08551 -0.18046 26 1PY 0.13899 0.01023 0.00186 0.03529 27 1PZ 0.03319 0.10788 0.06891 0.11770 28 13 H 1S 0.24890 0.11717 0.06774 0.16709 29 14 C 1S -0.15281 -0.20531 -0.13360 -0.32210 30 1PX 0.25812 0.05441 0.03086 0.15654 31 1PY -0.13721 -0.04803 -0.03206 -0.08472 32 1PZ -0.11959 -0.02376 -0.01665 -0.08400 33 15 H 1S 0.36927 0.19663 0.12848 0.39976 34 16 H 1S -0.01327 0.09237 0.06110 0.14041 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX -0.02573 1.10658 3 1PY -0.05842 -0.02338 1.03861 4 1PZ -0.01455 -0.04654 0.02255 1.02851 5 2 H 1S 0.55411 -0.77017 -0.17617 0.19798 0.85816 6 3 H 1S 0.55365 0.42531 -0.57387 -0.39065 -0.00561 7 4 C 1S 0.32484 0.20807 0.45353 0.11603 -0.00325 8 1PX -0.20898 0.08112 -0.36272 0.17294 0.01774 9 1PY -0.45379 -0.36167 -0.33412 -0.42884 0.01185 10 1PZ -0.11513 0.17335 -0.42917 0.75960 -0.00193 11 5 H 1S -0.00387 -0.01605 -0.01049 0.00056 0.09081 12 6 H 1S -0.00382 0.00310 -0.01815 -0.00919 -0.02604 13 7 C 1S 0.00035 -0.00030 0.00143 -0.00080 -0.00121 14 1PX -0.00049 0.00097 0.00028 0.00059 0.00129 15 1PY 0.00036 0.00057 -0.00032 0.00043 -0.00008 16 1PZ 0.00031 0.00000 0.00087 -0.00134 -0.00009 17 8 H 1S 0.00010 -0.00027 0.00046 -0.00039 -0.00035 18 9 H 1S 0.00018 0.00017 -0.00020 0.00043 -0.00021 19 10 C 1S 0.00022 0.00031 0.00000 0.00032 -0.00066 20 1PX -0.00113 -0.00057 -0.00278 0.00157 0.00354 21 1PY -0.00027 -0.00036 0.00021 -0.00028 0.00004 22 1PZ -0.00031 -0.00012 -0.00064 0.00052 0.00073 23 11 H 1S 0.00029 0.00025 -0.00030 -0.00031 -0.00014 24 12 C 1S 0.00022 0.00019 -0.00007 -0.00003 -0.00028 25 1PX 0.00155 0.00155 -0.00206 -0.00096 -0.00038 26 1PY 0.00019 0.00009 -0.00032 -0.00050 -0.00010 27 1PZ 0.00354 0.00340 -0.00432 -0.00172 -0.00107 28 13 H 1S -0.00086 -0.00102 0.00123 -0.00098 0.00008 29 14 C 1S -0.00632 -0.00675 0.00624 -0.00316 0.00149 30 1PX 0.00676 0.00527 -0.00571 0.00323 -0.00187 31 1PY -0.00325 -0.00384 0.00378 -0.00345 0.00095 32 1PZ -0.00225 -0.00466 0.00434 -0.00320 0.00021 33 15 H 1S 0.00278 0.00999 -0.00340 0.00931 0.00098 34 16 H 1S 0.00037 0.00079 -0.00071 0.00102 -0.00012 6 7 8 9 10 6 3 H 1S 0.85504 7 4 C 1S -0.00403 1.11834 8 1PX -0.00411 0.03093 1.11214 9 1PY 0.01755 0.05856 -0.02019 1.03521 10 1PZ 0.00768 0.01397 -0.04916 0.02359 1.02421 11 5 H 1S -0.02600 0.55315 0.76816 0.17459 -0.19874 12 6 H 1S 0.09113 0.55398 -0.42490 0.57535 0.38990 13 7 C 1S 0.00034 -0.00726 -0.00876 -0.00232 0.00223 14 1PX -0.00041 0.00929 0.00760 0.00246 -0.00478 15 1PY -0.00006 0.00060 0.00021 0.00032 -0.00047 16 1PZ -0.00008 0.00040 0.00017 -0.00023 -0.00003 17 8 H 1S 0.00013 -0.00230 -0.00154 -0.00081 0.00239 18 9 H 1S 0.00008 -0.00119 -0.00084 -0.00003 0.00039 19 10 C 1S 0.00041 -0.00295 -0.00396 -0.00111 0.00132 20 1PX -0.00165 0.01442 0.01995 0.00548 -0.00524 21 1PY -0.00022 -0.00084 -0.00123 0.00014 0.00001 22 1PZ -0.00021 0.00283 0.00421 0.00105 -0.00100 23 11 H 1S 0.00016 -0.00042 0.00011 -0.00023 0.00013 24 12 C 1S 0.00040 -0.00099 -0.00147 -0.00042 0.00063 25 1PX -0.00054 0.00141 0.00252 0.00032 0.00021 26 1PY -0.00027 -0.00036 -0.00021 0.00015 -0.00022 27 1PZ -0.00028 0.00219 0.00396 0.00004 0.00096 28 13 H 1S 0.00008 -0.00167 -0.00224 0.00011 -0.00049 29 14 C 1S -0.00027 -0.00643 -0.00873 0.00234 -0.00362 30 1PX -0.00435 0.00701 0.00810 -0.00160 0.00332 31 1PY -0.00137 -0.00544 -0.00625 0.00031 -0.00130 32 1PZ -0.00551 -0.00569 -0.00928 0.00072 -0.00112 33 15 H 1S 0.01303 0.00389 0.01013 -0.00963 0.00871 34 16 H 1S 0.00165 0.00165 0.00208 0.00028 -0.00050 11 12 13 14 15 11 5 H 1S 0.84855 12 6 H 1S -0.00517 0.85841 13 7 C 1S 0.00898 0.00048 1.11949 14 1PX -0.02858 -0.00074 -0.01737 1.03441 15 1PY -0.00344 -0.00005 0.04595 0.01322 1.08545 16 1PZ -0.00674 0.00002 0.04373 -0.00828 -0.05370 17 8 H 1S 0.00864 0.00081 0.55334 -0.17310 -0.18444 18 9 H 1S 0.00628 0.00020 0.55679 0.00754 0.78476 19 10 C 1S 0.00516 0.00033 0.32532 0.10640 -0.37236 20 1PX -0.01665 -0.00155 -0.11166 0.89549 0.15553 21 1PY 0.00110 0.00026 0.35055 0.14957 -0.23289 22 1PZ -0.00094 -0.00036 0.34755 0.29604 -0.34138 23 11 H 1S 0.00313 -0.00010 -0.00807 -0.00130 0.00713 24 12 C 1S 0.00092 0.00024 -0.00459 -0.00907 0.01913 25 1PX -0.00127 -0.00024 0.00671 -0.02290 -0.00982 26 1PY 0.00126 0.00007 -0.01227 0.00774 0.02941 27 1PZ -0.00018 -0.00033 -0.00255 0.01957 -0.02046 28 13 H 1S 0.00074 0.00032 0.03241 -0.06179 -0.03543 29 14 C 1S -0.00205 0.00160 -0.01014 0.03858 0.00712 30 1PX -0.00011 -0.00225 -0.01611 -0.06500 0.01540 31 1PY 0.00196 0.00165 -0.01303 -0.00479 0.00811 32 1PZ -0.00269 0.00129 -0.03332 -0.18219 0.02359 33 15 H 1S 0.01741 0.00063 0.00213 -0.00752 -0.00849 34 16 H 1S 0.00020 -0.00071 0.00368 -0.01271 -0.00009 16 17 18 19 20 16 1PZ 1.09886 17 8 H 1S 0.77182 0.84438 18 9 H 1S -0.20333 -0.00019 0.85062 19 10 C 1S -0.33910 0.00442 -0.01412 1.10626 20 1PX 0.29850 0.00497 0.00502 0.01589 0.97566 21 1PY -0.33541 -0.01295 -0.00027 0.00381 0.00726 22 1PZ -0.16852 -0.01203 -0.00926 -0.06259 -0.01870 23 11 H 1S 0.02532 0.08881 -0.02231 0.56268 0.18158 24 12 C 1S -0.01099 -0.01904 0.05248 0.26138 0.00131 25 1PX -0.01662 -0.00107 -0.00591 -0.02875 0.17385 26 1PY 0.00703 -0.02834 0.07910 0.46530 0.01459 27 1PZ -0.00152 0.00468 -0.01234 -0.08378 0.07323 28 13 H 1S -0.04204 0.00631 -0.01131 -0.02057 0.02660 29 14 C 1S 0.00391 0.00236 0.00373 -0.00465 0.00209 30 1PX 0.00567 0.00630 0.00412 0.00963 -0.00261 31 1PY 0.00117 0.00892 0.00228 -0.01942 -0.01202 32 1PZ -0.01900 0.00437 0.01149 0.01066 0.02059 33 15 H 1S -0.00279 0.01423 -0.00289 -0.01917 0.00164 34 16 H 1S -0.00047 -0.00284 0.00869 0.05271 -0.00118 21 22 23 24 25 21 1PY 0.97325 22 1PZ -0.01838 1.05394 23 11 H 1S 0.18684 -0.75938 0.85871 24 12 C 1S -0.45788 0.11963 -0.02043 1.10564 25 1PX 0.03948 0.03762 -0.00902 0.05290 1.03141 26 1PY -0.64135 0.18503 -0.03028 -0.02281 -0.03286 27 1PZ 0.14391 0.10273 -0.01801 -0.02909 -0.02453 28 13 H 1S 0.02588 -0.00307 -0.00186 0.56269 0.62745 29 14 C 1S 0.00987 -0.00978 0.03228 0.32562 -0.35902 30 1PX 0.00855 -0.02502 0.06357 0.35642 -0.02166 31 1PY 0.02865 -0.01174 0.03506 0.25315 -0.16641 32 1PZ -0.01025 -0.01814 0.03898 -0.27251 0.63909 33 15 H 1S 0.02824 -0.00469 0.00629 0.00420 0.01301 34 16 H 1S -0.07742 0.02170 -0.01120 -0.01436 0.00824 26 27 28 29 30 26 1PY 0.98972 27 1PZ 0.02051 0.98988 28 13 H 1S -0.39508 -0.30748 0.85835 29 14 C 1S -0.22903 0.27302 -0.00736 1.12038 30 1PX -0.16204 0.64270 -0.02439 -0.04697 1.07034 31 1PY -0.00669 0.31049 0.00022 -0.02894 -0.04981 32 1PZ 0.30259 0.52377 0.00924 0.03816 -0.01151 33 15 H 1S 0.00916 -0.01011 0.08870 0.55321 -0.64086 34 16 H 1S -0.00308 -0.00552 -0.02244 0.55657 0.04673 31 32 33 34 31 1PY 1.11471 32 1PZ 0.01481 1.02570 33 15 H 1S 0.39369 0.30360 0.84095 34 16 H 1S -0.79806 0.13640 -0.00001 0.85143 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11671 2 1PX 0.00000 1.10658 3 1PY 0.00000 0.00000 1.03861 4 1PZ 0.00000 0.00000 0.00000 1.02851 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85816 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 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0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84855 12 6 H 1S 0.00000 0.85841 13 7 C 1S 0.00000 0.00000 1.11949 14 1PX 0.00000 0.00000 0.00000 1.03441 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08545 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09886 17 8 H 1S 0.00000 0.84438 18 9 H 1S 0.00000 0.00000 0.85062 19 10 C 1S 0.00000 0.00000 0.00000 1.10626 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97566 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97325 22 1PZ 0.00000 1.05394 23 11 H 1S 0.00000 0.00000 0.85871 24 12 C 1S 0.00000 0.00000 0.00000 1.10564 25 1PX 0.00000 0.00000 0.00000 0.00000 1.03141 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98972 27 1PZ 0.00000 0.98988 28 13 H 1S 0.00000 0.00000 0.85835 29 14 C 1S 0.00000 0.00000 0.00000 1.12038 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07034 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.11471 32 1PZ 0.00000 1.02570 33 15 H 1S 0.00000 0.00000 0.84095 34 16 H 1S 0.00000 0.00000 0.00000 0.85143 Gross orbital populations: 1 1 1 C 1S 1.11671 2 1PX 1.10658 3 1PY 1.03861 4 1PZ 1.02851 5 2 H 1S 0.85816 6 3 H 1S 0.85504 7 4 C 1S 1.11834 8 1PX 1.11214 9 1PY 1.03521 10 1PZ 1.02421 11 5 H 1S 0.84855 12 6 H 1S 0.85841 13 7 C 1S 1.11949 14 1PX 1.03441 15 1PY 1.08545 16 1PZ 1.09886 17 8 H 1S 0.84438 18 9 H 1S 0.85062 19 10 C 1S 1.10626 20 1PX 0.97566 21 1PY 0.97325 22 1PZ 1.05394 23 11 H 1S 0.85871 24 12 C 1S 1.10564 25 1PX 1.03141 26 1PY 0.98972 27 1PZ 0.98988 28 13 H 1S 0.85835 29 14 C 1S 1.12038 30 1PX 1.07034 31 1PY 1.11471 32 1PZ 1.02570 33 15 H 1S 0.84095 34 16 H 1S 0.85143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290417 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858160 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289893 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848547 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858409 7 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.338210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844381 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.109106 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858708 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116660 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.858355 0.000000 0.000000 0.000000 14 C 0.000000 4.331124 0.000000 0.000000 15 H 0.000000 0.000000 0.840947 0.000000 16 H 0.000000 0.000000 0.000000 0.851425 Mulliken charges: 1 1 C -0.290417 2 H 0.141840 3 H 0.144962 4 C -0.289893 5 H 0.151453 6 H 0.141591 7 C -0.338210 8 H 0.155619 9 H 0.149378 10 C -0.109106 11 H 0.141292 12 C -0.116660 13 H 0.141645 14 C -0.331124 15 H 0.159053 16 H 0.148575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003614 4 C 0.003151 7 C -0.033212 10 C 0.032186 12 C 0.024985 14 C -0.023496 APT charges: 1 1 C -0.338341 2 H 0.168316 3 H 0.166509 4 C -0.330859 5 H 0.171791 6 H 0.163424 7 C -0.441832 8 H 0.172755 9 H 0.197441 10 C -0.079753 11 H 0.150223 12 C -0.097223 13 H 0.150962 14 C -0.417529 15 H 0.172831 16 H 0.191279 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003516 4 C 0.004356 7 C -0.071635 10 C 0.070470 12 C 0.053739 14 C -0.053419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1215 Y= -0.0369 Z= -0.1156 Tot= 0.1717 N-N= 1.308287465789D+02 E-N=-2.197179828452D+02 KE=-2.074997579390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035687 -1.029679 2 O -0.983917 -0.984944 3 O -0.942656 -0.935002 4 O -0.803046 -0.803780 5 O -0.753625 -0.772014 6 O -0.683851 -0.688821 7 O -0.614895 -0.592581 8 O -0.585850 -0.574843 9 O -0.544624 -0.490411 10 O -0.538093 -0.512806 11 O -0.528161 -0.484076 12 O -0.472571 -0.476425 13 O -0.440254 -0.464433 14 O -0.435171 -0.438125 15 O -0.412422 -0.397764 16 O -0.389551 -0.373670 17 O -0.359811 -0.355615 18 V 0.019056 -0.256296 19 V 0.044841 -0.237731 20 V 0.062260 -0.228825 21 V 0.159239 -0.178925 22 V 0.195498 -0.204111 23 V 0.203767 -0.231207 24 V 0.210343 -0.231593 25 V 0.213642 -0.156823 26 V 0.213733 -0.155641 27 V 0.217063 -0.175811 28 V 0.231963 -0.199457 29 V 0.233069 -0.213533 30 V 0.234353 -0.214953 31 V 0.235505 -0.210433 32 V 0.240881 -0.208901 33 V 0.241808 -0.193785 34 V 0.244235 -0.214912 Total kinetic energy from orbitals=-2.074997579390D+01 Exact polarizability: 36.788 12.020 69.095 -12.981 7.431 32.549 Approx polarizability: 25.495 8.081 47.129 -10.674 6.290 24.817 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 --- -0.9287 -0.5020 -0.1026 0.6011 0.7605 1.7151 Low frequencies --- 11.1452 19.1705 43.4640 Diagonal vibrational polarizability: 8.3741144 4.5815328 7.8949874 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 -- 11.1439 19.1688 43.4638 Red. masses -- 2.1774 2.0576 2.2690 Frc consts -- 0.0002 0.0004 0.0025 IR Inten -- 0.0074 0.0276 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.05 0.07 -0.05 -0.04 0.15 0.23 -0.05 0.10 2 1 -0.13 0.12 0.32 -0.10 0.15 0.18 0.35 -0.29 0.35 3 1 -0.36 0.02 -0.08 -0.11 -0.28 0.45 0.29 0.06 -0.01 4 6 0.00 -0.01 -0.03 0.06 -0.01 -0.20 0.02 0.08 -0.05 5 1 -0.04 -0.08 -0.27 0.10 -0.20 -0.22 -0.10 0.32 -0.30 6 1 0.19 0.02 0.13 0.11 0.22 -0.50 -0.04 -0.04 0.06 7 6 -0.11 0.00 -0.04 0.04 -0.01 0.10 -0.12 -0.02 -0.01 8 1 -0.31 0.01 -0.09 0.08 -0.07 0.10 -0.33 -0.04 -0.06 9 1 -0.12 -0.01 -0.07 0.06 0.00 0.17 -0.05 -0.02 0.01 10 6 0.13 -0.01 0.03 -0.02 0.04 0.03 0.04 -0.01 0.03 11 1 0.33 -0.02 0.08 -0.05 0.11 0.04 0.25 0.01 0.08 12 6 0.14 0.00 0.07 -0.04 0.02 -0.07 -0.05 -0.02 0.00 13 1 0.26 0.04 0.27 -0.10 0.02 -0.19 -0.06 -0.05 0.03 14 6 0.03 -0.03 -0.11 0.01 0.01 -0.02 -0.12 0.02 -0.06 15 1 -0.09 -0.07 -0.30 0.06 0.01 0.10 -0.11 0.05 -0.09 16 1 0.04 -0.03 -0.08 -0.01 -0.01 -0.09 -0.18 0.01 -0.09 4 5 6 A A A Frequencies -- 45.8077 53.1724 90.1599 Red. masses -- 2.1829 2.6292 1.8251 Frc consts -- 0.0027 0.0044 0.0087 IR Inten -- 0.0458 0.0167 0.0966 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.06 0.09 -0.03 0.02 -0.04 0.04 2 1 -0.02 0.03 -0.25 0.10 0.13 0.20 0.07 -0.12 0.14 3 1 0.27 -0.01 0.37 -0.13 0.11 -0.24 0.04 0.00 0.00 4 6 -0.15 0.15 -0.02 0.21 0.02 -0.04 -0.06 0.02 -0.04 5 1 -0.08 0.18 0.27 0.17 -0.03 -0.26 -0.10 0.10 -0.13 6 1 -0.38 0.22 -0.36 0.40 0.00 0.18 -0.08 -0.02 0.00 7 6 -0.10 -0.05 0.00 -0.15 -0.01 0.01 0.15 0.05 0.01 8 1 -0.07 -0.07 0.00 0.05 -0.01 0.06 0.45 0.11 0.09 9 1 -0.20 -0.05 -0.01 -0.30 -0.02 -0.01 0.06 0.04 -0.06 10 6 -0.03 -0.03 -0.01 -0.21 0.00 -0.02 -0.09 0.00 0.00 11 1 -0.07 -0.01 -0.01 -0.42 -0.01 -0.07 -0.40 -0.09 -0.10 12 6 0.10 -0.03 0.00 -0.01 0.01 0.02 0.04 0.02 0.11 13 1 0.15 0.05 0.01 0.06 0.12 0.02 0.24 0.12 0.38 14 6 0.14 -0.10 -0.01 0.09 -0.10 0.05 -0.07 -0.06 -0.11 15 1 0.10 -0.17 -0.02 0.02 -0.21 0.04 -0.24 -0.14 -0.37 16 1 0.23 -0.10 0.00 0.23 -0.09 0.08 0.02 -0.04 -0.03 7 8 9 A A A Frequencies -- 102.9512 285.8386 431.0507 Red. masses -- 1.5761 2.2029 1.3910 Frc consts -- 0.0098 0.1060 0.1523 IR Inten -- 0.1483 0.8619 7.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 0.21 -0.38 0.01 -0.01 0.02 0.00 0.00 -0.01 3 1 0.13 -0.17 0.34 0.00 0.01 -0.02 0.00 0.00 0.00 4 6 0.13 -0.05 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.26 0.45 -0.01 0.01 -0.02 0.00 0.00 0.00 6 1 0.05 0.11 -0.27 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 -0.06 0.03 -0.05 0.04 0.19 -0.07 0.04 -0.05 0.01 8 1 -0.11 0.07 -0.05 -0.19 0.40 -0.08 -0.31 -0.24 -0.10 9 1 -0.06 0.03 -0.09 0.29 0.15 -0.24 0.40 0.00 0.28 10 6 -0.01 0.00 0.00 0.02 0.02 0.11 -0.01 0.05 -0.11 11 1 0.04 -0.03 0.01 0.22 -0.04 0.12 0.27 0.08 -0.02 12 6 -0.01 0.01 0.05 -0.11 0.00 0.01 -0.09 0.07 0.01 13 1 0.07 0.03 0.19 -0.17 0.03 -0.20 0.08 0.13 0.24 14 6 -0.10 0.00 -0.08 0.03 -0.21 0.00 0.01 -0.04 0.04 15 1 -0.17 -0.02 -0.20 0.07 -0.37 0.26 -0.23 -0.26 -0.21 16 1 -0.09 0.00 -0.06 0.13 -0.26 -0.29 0.37 0.01 0.31 10 11 12 A A A Frequencies -- 604.7954 676.2306 838.7264 Red. masses -- 1.6914 1.3249 1.0543 Frc consts -- 0.3645 0.3570 0.4370 IR Inten -- 1.8525 0.7762 24.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 2 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.06 0.45 0.21 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.40 -0.29 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.45 0.21 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.29 0.02 7 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.32 0.31 0.00 -0.38 -0.11 -0.11 0.00 -0.01 0.00 9 1 0.48 0.03 -0.13 0.52 0.01 0.18 0.00 0.00 0.01 10 6 -0.12 -0.06 0.10 -0.11 -0.01 -0.05 0.00 0.00 0.00 11 1 -0.01 0.04 0.13 -0.07 -0.07 -0.05 -0.01 0.00 0.00 12 6 0.05 -0.10 -0.12 0.08 0.02 0.09 0.00 0.00 0.00 13 1 0.13 0.00 -0.04 0.07 0.07 0.03 -0.01 0.00 -0.01 14 6 0.04 0.05 -0.02 0.01 0.02 -0.02 0.00 0.00 0.00 15 1 -0.04 0.24 -0.38 0.23 0.14 0.30 0.00 0.00 -0.01 16 1 0.02 0.15 0.47 -0.32 -0.07 -0.45 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 871.9651 915.4460 935.6779 Red. masses -- 1.0082 1.5068 1.1671 Frc consts -- 0.4517 0.7440 0.6020 IR Inten -- 0.0873 4.8935 28.9380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.15 -0.18 0.44 0.00 -0.01 0.01 0.00 -0.01 -0.01 3 1 -0.15 0.18 -0.44 0.00 0.01 -0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.15 -0.18 0.44 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.15 0.19 -0.45 0.00 0.01 -0.02 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.12 -0.04 -0.02 0.01 -0.02 8 1 0.00 0.01 0.00 0.06 -0.38 -0.09 -0.22 -0.12 -0.08 9 1 0.01 0.00 -0.01 -0.16 0.20 0.50 0.17 0.04 0.16 10 6 0.00 0.00 0.00 0.00 0.08 -0.03 0.07 0.00 0.02 11 1 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.57 -0.13 -0.15 12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.05 0.01 0.06 13 1 0.00 0.00 0.00 0.02 0.01 -0.07 -0.34 -0.19 -0.47 14 6 0.00 0.00 0.00 0.01 -0.12 0.02 -0.02 0.02 -0.02 15 1 -0.01 -0.01 0.00 0.13 0.33 -0.17 -0.16 -0.14 -0.16 16 1 0.00 0.00 -0.01 -0.46 -0.04 0.33 0.21 0.04 0.12 16 17 18 A A A Frequencies -- 972.6005 1038.4382 1044.9176 Red. masses -- 1.3834 1.5509 1.3627 Frc consts -- 0.7710 0.9853 0.8766 IR Inten -- 5.1143 35.4866 36.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 2 1 0.00 0.00 -0.01 0.01 -0.02 0.03 0.04 -0.04 0.13 3 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.04 -0.06 0.12 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 5 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.05 0.05 -0.13 6 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 0.05 -0.14 7 6 0.02 -0.02 -0.01 0.00 -0.10 0.06 0.14 0.01 0.03 8 1 0.22 -0.03 0.04 -0.15 0.37 0.07 -0.60 -0.07 -0.15 9 1 -0.09 -0.02 -0.03 0.06 -0.17 -0.45 -0.58 -0.02 -0.10 10 6 -0.12 -0.03 -0.02 0.06 0.06 -0.07 -0.05 -0.01 0.00 11 1 0.64 -0.04 0.15 -0.18 0.22 -0.08 -0.02 -0.04 -0.01 12 6 0.06 0.04 0.10 -0.04 0.08 0.06 0.01 -0.01 0.01 13 1 -0.31 -0.04 -0.56 -0.08 0.19 -0.20 0.01 0.00 0.01 14 6 0.00 0.01 -0.03 0.03 -0.11 0.00 -0.03 0.00 -0.05 15 1 -0.09 0.00 -0.20 0.13 0.32 -0.19 0.12 0.01 0.24 16 1 0.06 0.03 0.07 -0.40 -0.03 0.26 0.17 0.05 0.18 19 20 21 A A A Frequencies -- 1048.0643 1051.6578 1069.9887 Red. masses -- 1.3460 1.4758 1.1623 Frc consts -- 0.8711 0.9617 0.7840 IR Inten -- 143.2507 9.1861 111.6578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.04 -0.05 0.12 0.02 -0.03 0.06 2 1 0.07 -0.08 0.22 -0.13 0.16 -0.37 -0.14 0.17 -0.40 3 1 0.07 -0.09 0.21 -0.14 0.16 -0.38 -0.14 0.17 -0.40 4 6 0.01 -0.02 0.04 -0.04 0.05 -0.11 0.03 -0.03 0.08 5 1 -0.03 0.04 -0.09 0.12 -0.15 0.35 -0.17 0.20 -0.47 6 1 -0.04 0.03 -0.09 0.11 -0.15 0.34 -0.16 0.19 -0.45 7 6 -0.08 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 8 1 0.33 0.03 0.08 -0.09 0.01 -0.02 0.05 0.01 0.01 9 1 0.30 0.01 0.07 -0.08 -0.01 -0.03 0.04 0.00 0.00 10 6 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.03 0.01 0.00 0.02 0.00 0.00 0.00 13 1 0.03 0.01 0.05 0.02 0.01 0.02 0.00 0.01 0.01 14 6 -0.07 -0.03 -0.11 -0.04 -0.02 -0.07 -0.01 0.00 -0.01 15 1 0.30 0.11 0.48 0.19 0.07 0.31 0.03 0.02 0.05 16 1 0.27 0.09 0.44 0.15 0.06 0.30 0.03 0.01 0.04 22 23 24 A A A Frequencies -- 1131.7435 1137.0042 1259.0659 Red. masses -- 1.5956 1.6103 1.1433 Frc consts -- 1.2042 1.2265 1.0678 IR Inten -- 0.0134 0.1505 0.3848 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.45 0.18 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.35 -0.34 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.14 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.45 -0.18 0.00 0.02 -0.01 0.00 0.00 0.00 6 1 0.35 0.34 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.05 -0.01 0.00 0.06 8 1 0.01 0.01 0.00 -0.03 0.28 0.07 -0.04 0.21 0.09 9 1 0.01 0.00 0.00 0.03 0.03 -0.03 -0.01 0.01 0.05 10 6 0.00 0.00 0.00 -0.02 0.10 -0.12 -0.01 0.04 -0.03 11 1 0.00 0.02 0.00 0.03 0.62 0.04 0.10 -0.63 -0.15 12 6 0.00 0.00 0.00 0.10 -0.12 0.02 -0.02 0.04 -0.02 13 1 0.00 -0.01 0.00 -0.16 -0.58 0.13 -0.23 -0.55 0.29 14 6 0.00 0.00 0.00 -0.05 -0.01 0.03 0.05 -0.02 -0.03 15 1 0.00 -0.01 0.01 -0.11 -0.24 0.12 0.11 0.17 -0.11 16 1 0.00 0.00 0.00 0.01 -0.04 -0.03 0.04 0.00 -0.02 25 26 27 A A A Frequencies -- 1285.1428 1322.8250 1328.1029 Red. masses -- 1.3859 1.0130 1.0856 Frc consts -- 1.3486 1.0444 1.1282 IR Inten -- 0.3266 0.0670 9.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.05 0.41 0.19 -0.01 0.06 0.03 3 1 0.00 0.00 0.00 0.37 0.28 -0.01 0.05 0.04 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.07 -0.48 -0.22 0.01 -0.06 -0.02 6 1 0.01 0.01 0.00 -0.43 -0.31 0.02 -0.05 -0.04 0.00 7 6 0.02 0.01 -0.06 0.00 0.00 0.00 0.01 -0.03 -0.03 8 1 0.03 -0.35 -0.11 0.01 -0.04 -0.01 -0.04 0.48 0.06 9 1 0.02 -0.02 -0.09 0.01 -0.01 -0.03 -0.13 0.08 0.47 10 6 -0.02 -0.09 0.07 0.00 0.00 0.01 0.01 -0.04 -0.02 11 1 -0.11 0.54 0.18 0.00 -0.01 0.00 -0.02 0.14 0.01 12 6 -0.04 0.10 0.01 0.00 0.01 0.00 -0.02 -0.02 0.03 13 1 -0.24 -0.45 0.27 -0.01 -0.03 0.01 0.03 0.12 -0.06 14 6 0.05 -0.03 -0.03 0.01 0.00 0.00 -0.03 -0.02 0.02 15 1 0.16 0.30 -0.14 -0.02 -0.07 0.01 0.12 0.42 -0.17 16 1 0.08 -0.01 -0.04 -0.08 0.01 0.04 0.41 -0.06 -0.25 28 29 30 A A A Frequencies -- 1332.6490 1349.9472 1777.7578 Red. masses -- 1.1034 1.2716 7.6202 Frc consts -- 1.1546 1.3654 14.1893 IR Inten -- 22.3860 23.4208 0.0210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.22 0.48 0.12 2 1 -0.11 0.47 0.23 0.00 0.00 0.00 0.30 0.01 -0.10 3 1 0.45 0.28 -0.04 0.00 -0.01 0.00 -0.21 0.18 0.15 4 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 -0.22 -0.48 -0.12 5 1 -0.10 0.40 0.20 -0.01 0.05 0.02 -0.30 -0.01 0.10 6 1 0.39 0.23 -0.04 0.04 0.03 0.00 0.21 -0.18 -0.15 7 6 0.00 0.00 0.00 0.02 -0.04 -0.06 0.01 -0.02 -0.02 8 1 0.00 -0.02 0.00 -0.03 0.43 0.04 0.00 0.01 -0.02 9 1 0.00 0.00 -0.02 -0.13 0.08 0.50 0.00 -0.02 0.01 10 6 0.00 0.00 0.00 0.00 -0.08 0.02 -0.01 0.02 0.02 11 1 0.00 -0.01 0.00 -0.02 0.10 0.04 0.00 -0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.08 -0.01 0.02 0.01 -0.01 13 1 0.00 0.01 0.00 -0.05 -0.08 0.06 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 0.02 -0.04 -0.02 -0.01 0.01 15 1 0.00 0.01 0.00 -0.10 -0.41 0.15 -0.01 0.01 0.00 16 1 0.01 0.00 -0.01 -0.46 0.07 0.26 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1778.2717 1790.0465 2705.7067 Red. masses -- 8.4089 9.0934 1.0830 Frc consts -- 15.6669 17.1674 4.6712 IR Inten -- 2.1402 0.9988 2.3281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.05 -0.02 -0.02 2 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.42 -0.14 0.09 3 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.21 0.35 0.22 4 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.06 0.01 0.03 5 1 0.02 0.00 0.00 0.00 0.00 0.00 0.53 0.17 -0.12 6 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.21 -0.38 -0.23 7 6 0.08 -0.28 -0.27 -0.07 0.27 0.25 0.00 0.00 0.00 8 1 0.04 0.09 -0.20 -0.06 -0.08 0.19 -0.01 0.00 0.02 9 1 0.01 -0.20 0.09 0.01 0.19 -0.02 0.00 -0.01 0.00 10 6 -0.10 0.32 0.28 0.07 -0.40 -0.22 0.00 0.00 0.00 11 1 0.01 -0.22 0.13 0.04 -0.04 -0.21 0.00 0.01 -0.02 12 6 0.28 0.20 -0.23 0.27 0.33 -0.23 0.00 0.00 0.00 13 1 0.08 -0.24 0.04 0.19 -0.03 -0.10 0.00 0.00 0.00 14 6 -0.27 -0.18 0.20 -0.27 -0.19 0.20 0.00 0.00 0.00 15 1 -0.16 0.13 0.06 -0.16 0.14 0.08 -0.01 0.00 0.00 16 1 0.05 -0.20 0.04 -0.01 -0.20 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 2718.9387 2722.4839 2740.0794 Red. masses -- 1.0825 1.0825 1.1044 Frc consts -- 4.7151 4.7274 4.8854 IR Inten -- 27.3554 7.4249 122.2679 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 -0.06 0.02 0.03 2 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.48 0.16 -0.10 3 1 -0.01 0.02 0.01 -0.02 0.03 0.02 0.24 -0.42 -0.26 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.02 5 1 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.48 0.16 -0.11 6 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.17 -0.30 -0.18 7 6 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.00 0.00 0.00 8 1 -0.04 -0.02 0.17 0.13 0.08 -0.57 0.00 0.00 -0.01 9 1 0.00 -0.14 0.02 -0.01 0.55 -0.08 0.00 0.05 -0.01 10 6 0.00 -0.01 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.04 0.04 -0.16 -0.11 -0.11 0.47 0.00 0.00 -0.02 12 6 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.36 0.22 0.17 -0.08 0.05 0.04 -0.01 0.01 0.01 14 6 -0.04 0.06 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 15 1 0.53 -0.26 -0.26 0.16 -0.08 -0.08 0.01 0.00 0.00 16 1 -0.02 -0.52 0.12 -0.01 -0.18 0.04 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 2745.8507 2751.7678 2779.9462 Red. masses -- 1.0821 1.0846 1.0565 Frc consts -- 4.8069 4.8388 4.8107 IR Inten -- 74.7958 132.2101 6.3394 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 0.01 0.02 0.00 2 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.27 -0.07 0.07 3 1 0.00 -0.01 0.00 -0.01 0.02 0.01 0.12 -0.17 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 5 1 0.01 0.00 0.00 -0.02 -0.01 0.00 0.49 0.12 -0.12 6 1 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.32 0.47 0.31 7 6 0.00 0.02 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 8 1 -0.05 -0.03 0.23 0.05 0.03 -0.23 0.02 0.01 -0.07 9 1 0.00 -0.29 0.05 0.00 0.26 -0.04 0.00 -0.07 0.02 10 6 0.01 0.01 -0.04 -0.01 -0.01 0.05 0.00 0.00 0.00 11 1 -0.13 -0.12 0.54 0.14 0.14 -0.60 0.00 0.00 -0.01 12 6 -0.04 0.03 0.02 -0.04 0.02 0.02 0.00 0.00 0.00 13 1 0.51 -0.31 -0.25 0.49 -0.30 -0.24 -0.01 0.00 0.00 14 6 -0.02 0.03 0.00 -0.01 0.02 0.00 0.02 0.02 -0.01 15 1 0.20 -0.09 -0.10 0.18 -0.08 -0.09 -0.19 0.11 0.09 16 1 -0.01 -0.25 0.06 -0.01 -0.18 0.04 0.01 -0.31 0.06 40 41 42 A A A Frequencies -- 2782.8646 2786.3592 2789.4335 Red. masses -- 1.0554 1.0553 1.0546 Frc consts -- 4.8155 4.8272 4.8346 IR Inten -- 138.4957 119.3921 73.9109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 2 1 -0.15 -0.04 0.04 0.60 0.16 -0.15 0.04 0.01 -0.01 3 1 0.07 -0.10 -0.07 -0.31 0.46 0.30 -0.03 0.04 0.03 4 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 0.01 0.00 5 1 0.20 0.05 -0.05 0.26 0.07 -0.06 -0.09 -0.03 0.02 6 1 -0.12 0.18 0.12 -0.16 0.24 0.16 0.04 -0.06 -0.04 7 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.04 8 1 -0.08 -0.07 0.37 0.00 0.00 0.02 -0.12 -0.11 0.55 9 1 0.00 0.39 -0.09 0.00 0.02 0.00 0.00 0.57 -0.13 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 15 1 0.39 -0.22 -0.19 0.02 -0.01 -0.01 -0.29 0.17 0.14 16 1 -0.01 0.54 -0.10 0.00 0.04 -0.01 0.01 -0.40 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 418.625421100.763591402.85008 X 0.99997 0.00471 -0.00651 Y -0.00465 0.99995 0.00861 Z 0.00655 -0.00858 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20690 0.07869 0.06174 Rotational constants (GHZ): 4.31111 1.63954 1.28648 Zero-point vibrational energy 329973.4 (Joules/Mol) 78.86555 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.03 27.58 62.53 65.91 76.50 (Kelvin) 129.72 148.12 411.26 620.19 870.16 972.94 1206.74 1254.56 1317.12 1346.23 1399.35 1494.08 1503.40 1507.93 1513.10 1539.47 1628.32 1635.89 1811.51 1849.03 1903.25 1910.84 1917.38 1942.27 2557.79 2558.53 2575.47 3892.90 3911.94 3917.04 3942.36 3950.66 3959.18 3999.72 4003.92 4008.94 4013.37 Zero-point correction= 0.125680 (Hartree/Particle) Thermal correction to Energy= 0.135865 Thermal correction to Enthalpy= 0.136810 Thermal correction to Gibbs Free Energy= 0.085534 Sum of electronic and zero-point Energies= 0.196264 Sum of electronic and thermal Energies= 0.206449 Sum of electronic and thermal Enthalpies= 0.207393 Sum of electronic and thermal Free Energies= 0.156118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.257 30.313 107.918 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.960 Vibrational 83.479 24.351 40.829 Vibration 1 0.593 1.987 7.796 Vibration 2 0.593 1.986 6.719 Vibration 3 0.595 1.980 5.095 Vibration 4 0.595 1.979 4.991 Vibration 5 0.596 1.976 4.696 Vibration 6 0.602 1.956 3.657 Vibration 7 0.605 1.947 3.398 Vibration 8 0.684 1.700 1.498 Vibration 9 0.792 1.403 0.855 Vibration 10 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.454010D-39 -39.342934 -90.590454 Total V=0 0.292310D+19 18.465844 42.519176 Vib (Bot) 0.539705D-52 -52.267843 -120.351157 Vib (Bot) 1 0.185932D+02 1.269354 2.922795 Vib (Bot) 2 0.108067D+02 1.033693 2.380166 Vib (Bot) 3 0.475903D+01 0.677518 1.560043 Vib (Bot) 4 0.451460D+01 0.654619 1.507316 Vib (Bot) 5 0.388656D+01 0.589565 1.357524 Vib (Bot) 6 0.228039D+01 0.358009 0.824345 Vib (Bot) 7 0.199229D+01 0.299353 0.689287 Vib (Bot) 8 0.670535D+00 -0.173578 -0.399679 Vib (Bot) 9 0.403887D+00 -0.393740 -0.906620 Vib (Bot) 10 0.245675D+00 -0.609640 -1.403748 Vib (V=0) 0.347484D+06 5.540934 12.758473 Vib (V=0) 1 0.190999D+02 1.281031 2.949683 Vib (V=0) 2 0.113183D+02 1.053780 2.426417 Vib (V=0) 3 0.528522D+01 0.723063 1.664914 Vib (V=0) 4 0.504220D+01 0.702620 1.617843 Vib (V=0) 5 0.441859D+01 0.645283 1.485820 Vib (V=0) 6 0.283456D+01 0.452485 1.041886 Vib (V=0) 7 0.255408D+01 0.407234 0.937691 Vib (V=0) 8 0.133643D+01 0.125947 0.290003 Vib (V=0) 9 0.114275D+01 0.057950 0.133436 Vib (V=0) 10 0.105710D+01 0.024114 0.055526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.287814D+06 5.459112 12.570070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002096 -0.000005921 -0.000003122 2 1 0.000000891 0.000000413 -0.000000102 3 1 -0.000000096 0.000004345 0.000002527 4 6 0.000004022 0.000008221 0.000002362 5 1 -0.000000169 -0.000005883 -0.000001973 6 1 -0.000001124 -0.000001771 0.000000452 7 6 0.000000922 -0.000002579 -0.000003529 8 1 0.000000371 -0.000000993 0.000000387 9 1 -0.000000161 -0.000001209 0.000000387 10 6 -0.000003032 0.000002101 0.000000276 11 1 -0.000000007 -0.000000594 0.000001431 12 6 -0.000000381 -0.000000699 0.000001275 13 1 0.000003367 -0.000001090 -0.000001105 14 6 -0.000000062 0.000009485 0.000001540 15 1 -0.000003543 -0.000000921 0.000000790 16 1 0.000001098 -0.000002904 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009485 RMS 0.000002819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005974 RMS 0.000001619 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 --- 0.00002 0.00005 0.00023 0.00027 0.00050 Eigenvalues --- 0.00124 0.00148 0.01233 0.01363 0.01456 Eigenvalues --- 0.01859 0.01985 0.02081 0.02088 0.02646 Eigenvalues --- 0.03225 0.03571 0.04691 0.06675 0.07584 Eigenvalues --- 0.08005 0.08312 0.09199 0.09247 0.10551 Eigenvalues --- 0.10691 0.11158 0.11839 0.24482 0.25336 Eigenvalues --- 0.25584 0.25909 0.26562 0.27342 0.27733 Eigenvalues --- 0.27813 0.27874 0.28001 0.41337 0.72962 Eigenvalues --- 0.75238 0.79255 Angle between quadratic step and forces= 87.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323767 RMS(Int)= 0.00002200 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R2 2.04498 0.00000 0.00000 -0.00002 -0.00002 2.04496 R3 2.50830 0.00000 0.00000 0.00001 0.00001 2.50831 R4 6.15824 0.00000 0.00000 0.01057 0.01057 6.16881 R5 5.12500 0.00000 0.00000 0.00400 0.00400 5.12901 R6 2.04834 0.00000 0.00000 0.00000 -0.00001 2.04833 R7 2.04339 0.00000 0.00000 0.00000 0.00000 2.04339 R8 5.12004 0.00000 0.00000 -0.00022 -0.00022 5.11982 R9 5.44872 0.00000 0.00000 -0.00132 -0.00132 5.44739 R10 2.04357 0.00000 0.00000 0.00001 0.00001 2.04358 R11 2.04107 0.00000 0.00000 -0.00001 -0.00001 2.04106 R12 2.51988 -0.00001 0.00000 0.00000 -0.00001 2.51988 R13 2.06716 0.00000 0.00000 -0.00001 -0.00001 2.06715 R14 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R15 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R16 2.51943 0.00000 0.00000 0.00000 0.00000 2.51943 R17 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 R18 2.04108 0.00000 0.00000 0.00002 0.00002 2.04110 A1 1.97348 0.00000 0.00000 0.00001 0.00002 1.97350 A2 2.15644 0.00000 0.00000 0.00001 0.00001 2.15645 A3 2.15326 0.00000 0.00000 -0.00002 -0.00003 2.15323 A4 1.91385 0.00000 0.00000 -0.00309 -0.00309 1.91076 A5 1.61115 0.00000 0.00000 -0.00197 -0.00197 1.60918 A6 2.15350 0.00000 0.00000 -0.00002 -0.00004 2.15346 A7 2.15618 0.00000 0.00000 -0.00001 0.00000 2.15618 A8 1.97350 0.00000 0.00000 0.00003 0.00004 1.97354 A9 2.68483 0.00000 0.00000 -0.00487 -0.00488 2.67995 A10 2.30062 0.00000 0.00000 -0.00498 -0.00499 2.29563 A11 1.69695 0.00000 0.00000 0.00059 0.00059 1.69755 A12 1.49605 0.00000 0.00000 -0.00001 -0.00002 1.49603 A13 1.97721 0.00000 0.00000 0.00000 0.00000 1.97721 A14 2.15412 0.00000 0.00000 -0.00002 -0.00002 2.15410 A15 2.15180 0.00000 0.00000 0.00001 0.00002 2.15181 A16 2.12061 0.00000 0.00000 0.00001 0.00002 2.12063 A17 2.16648 0.00000 0.00000 -0.00002 -0.00003 2.16645 A18 1.99600 0.00000 0.00000 0.00001 0.00001 1.99601 A19 1.99521 0.00000 0.00000 0.00001 0.00001 1.99522 A20 2.16700 0.00000 0.00000 -0.00001 -0.00002 2.16698 A21 2.12090 0.00000 0.00000 0.00001 0.00001 2.12091 A22 1.97637 0.00000 0.00000 0.00282 0.00282 1.97919 A23 1.76244 0.00000 0.00000 -0.00039 -0.00039 1.76204 A24 2.15550 0.00000 0.00000 0.00005 0.00005 2.15555 A25 2.15119 0.00000 0.00000 -0.00004 -0.00004 2.15115 A26 1.97647 0.00000 0.00000 -0.00001 -0.00002 1.97645 D1 -2.36601 0.00000 0.00000 0.00022 0.00022 -2.36580 D2 -2.27478 0.00000 0.00000 0.00014 0.00013 -2.27464 D3 0.77772 0.00000 0.00000 0.00022 0.00022 0.77794 D4 0.86896 0.00000 0.00000 0.00014 0.00013 0.86909 D5 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D6 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D7 -0.00147 0.00000 0.00000 -0.00001 -0.00001 -0.00148 D8 3.13945 0.00000 0.00000 0.00002 0.00002 3.13947 D9 -1.71235 0.00000 0.00000 0.00294 0.00295 -1.70941 D10 2.23688 0.00000 0.00000 0.00138 0.00138 2.23826 D11 -1.85138 0.00000 0.00000 -0.00959 -0.00958 -1.86096 D12 -1.85848 0.00000 0.00000 -0.00520 -0.00520 -1.86368 D13 1.29083 0.00000 0.00000 -0.00961 -0.00961 1.28122 D14 1.28373 0.00000 0.00000 -0.00522 -0.00523 1.27850 D15 -1.99038 0.00000 0.00000 0.00874 0.00874 -1.98164 D16 2.14526 0.00000 0.00000 0.00873 0.00873 2.15398 D17 1.67229 0.00000 0.00000 0.00073 0.00073 1.67302 D18 -1.48511 0.00000 0.00000 0.00071 0.00072 -1.48440 D19 -3.12998 0.00000 0.00000 0.00002 0.00002 -3.12996 D20 -0.00419 0.00000 0.00000 0.00000 0.00001 -0.00419 D21 -0.00045 0.00000 0.00000 0.00003 0.00003 -0.00042 D22 3.12533 0.00000 0.00000 0.00001 0.00002 3.12535 D23 -2.35485 0.00000 0.00000 -0.00006 -0.00006 -2.35491 D24 0.79963 0.00000 0.00000 -0.00006 -0.00006 0.79956 D25 0.77195 0.00000 0.00000 -0.00008 -0.00008 0.77187 D26 -2.35676 0.00000 0.00000 -0.00008 -0.00008 -2.35684 D27 1.00131 0.00000 0.00000 -0.00235 -0.00235 0.99896 D28 -0.00326 0.00000 0.00000 0.00001 0.00001 -0.00325 D29 3.13004 0.00000 0.00000 -0.00004 -0.00004 3.13000 D30 -2.12651 0.00000 0.00000 -0.00235 -0.00235 -2.12886 D31 -3.13108 0.00000 0.00000 0.00001 0.00001 -3.13107 D32 0.00222 0.00000 0.00000 -0.00004 -0.00004 0.00218 Item Value Threshold Converged? 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