Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10684. 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 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant _optmin_PM6_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.71361 2.04225 0. C -0.31845 2.04225 0. C 0.37908 3.25 0. C -0.31857 4.45851 -0.0012 C -1.7134 4.45844 -0.00168 C -2.411 3.25023 -0.00068 H -2.2369 1.10509 -0.23883 H -0.0023 1.49457 0.86313 H 1.01071 3.25037 0.86368 H -0.00268 5.00685 0.86161 H -2.02989 5.00697 0.86078 H -3.48418 3.2658 0.2384 H -0.00209 5.00548 -0.86466 H 1.01219 3.24951 -0.8626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,14) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.4166 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A6 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A9 A(2,3,14) 107.1891 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A11 A(4,3,14) 107.1891 estimate D2E/DX2 ! ! A12 A(9,3,14) 107.544 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A15 A(3,4,13) 107.1891 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A17 A(5,4,13) 107.1891 estimate D2E/DX2 ! ! A18 A(10,4,13) 107.5441 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A21 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.4181 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 165.703 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -71.9003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -165.458 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -165.4271 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 29.1 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -122.4506 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 115.1527 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -122.3596 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 115.2467 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.4278 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -115.1785 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0342 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 122.4068 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -115.1973 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 165.6638 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 43.2679 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713615 2.042253 0.000000 2 6 0 -0.318455 2.042253 0.000000 3 6 0 0.379083 3.250004 0.000000 4 6 0 -0.318571 4.458513 -0.001199 5 6 0 -1.713396 4.458435 -0.001678 6 6 0 -2.410997 3.250229 -0.000682 7 1 0 -2.236896 1.105087 -0.238829 8 1 0 -0.002302 1.494566 0.863126 9 1 0 1.010711 3.250370 0.863682 10 1 0 -0.002684 5.006848 0.861613 11 1 0 -2.029892 5.006973 0.860782 12 1 0 -3.484183 3.265799 0.238398 13 1 0 -0.002092 5.005477 -0.864664 14 1 0 1.012194 3.249513 -0.862595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.148426 3.391321 3.870647 3.402240 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.402312 3.870646 3.391323 2.148419 13 H 3.529540 3.102970 1.993645 1.070000 1.993129 14 H 3.103479 1.993031 1.070000 1.993645 3.103468 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.103277 2.521786 0.000000 9 H 3.529194 4.045333 2.027078 0.000000 10 H 3.103100 4.628867 3.512282 2.027853 0.000000 11 H 1.993366 4.059151 4.055629 3.511542 2.027207 12 H 1.099604 2.540107 3.956140 4.538203 3.942141 13 H 3.103254 4.538619 3.913024 2.663334 1.726278 14 H 3.530033 3.942618 2.662171 1.726278 2.662911 11 12 13 14 11 H 0.000000 12 H 2.352447 0.000000 13 H 2.662544 4.045761 0.000000 14 H 3.913180 4.629239 2.027853 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270624 -0.698332 -0.032807 2 6 0 -0.062117 -1.395366 -0.021546 3 6 0 1.145575 -0.697752 -0.027511 4 6 0 1.145114 0.697554 -0.045944 5 6 0 -0.063141 1.394346 -0.057680 6 6 0 -1.271117 0.696382 -0.050715 7 1 0 -2.191646 -1.251585 -0.266844 8 1 0 -0.063818 -2.017046 0.849321 9 1 0 1.690987 -1.002336 0.841197 10 1 0 1.690831 1.025336 0.814086 11 1 0 -0.065100 2.038244 0.796891 12 1 0 -2.193470 1.248993 0.179534 13 1 0 1.694448 1.002535 -0.912037 14 1 0 1.695632 -1.025137 -0.884924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6023377 5.2585223 2.8526232 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.401132077616 -1.319656440312 -0.061996762208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.117384946768 -2.636858741503 -0.040716635286 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.164822864526 -1.318559292823 -0.051988861692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.163951868072 1.318185391575 -0.086821058543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.119318562866 2.634932562072 -0.108999768267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.402063257759 1.315971087124 -0.095838228769 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.141611059484 -2.365152606346 -0.504261564604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.120599026797 -3.811664202312 1.604985013066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.195502012770 -1.894140125912 1.589632090336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.195207647145 1.937604673274 1.538399970103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.123020458061 3.851722308314 1.505906153045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.145058202336 2.360254192113 0.339270503515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.202043545018 1.894516226787 -1.723500817039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.204280216215 -1.937227862714 -1.672263459825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 136.2777008337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.174423686154 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16112 -0.98922 -0.98208 -0.80189 -0.78098 Alpha occ. eigenvalues -- -0.64979 -0.60363 -0.58193 -0.55021 -0.51445 Alpha occ. eigenvalues -- -0.49998 -0.45479 -0.43598 -0.42210 -0.37675 Alpha occ. eigenvalues -- -0.30763 Alpha virt. eigenvalues -- -0.01352 0.05771 0.15867 0.16015 0.18582 Alpha virt. eigenvalues -- 0.18661 0.18954 0.19823 0.21656 0.21809 Alpha virt. eigenvalues -- 0.21882 0.23031 0.23486 0.24146 0.24610 Alpha virt. eigenvalues -- 0.25276 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16112 -0.98922 -0.98208 -0.80189 -0.78098 1 1 C 1S 0.23322 0.48109 0.21169 0.33510 -0.22132 2 1PX 0.10994 0.01777 0.10021 0.00720 0.23233 3 1PY 0.03995 0.10595 -0.14283 -0.21494 -0.22909 4 1PZ 0.00597 -0.00389 0.00760 -0.01443 0.04908 5 2 C 1S 0.32047 0.14633 0.45466 0.08176 0.35205 6 1PX 0.05788 -0.21095 0.03050 -0.32986 0.02338 7 1PY 0.12376 0.04929 0.02713 0.00303 -0.08920 8 1PZ 0.02193 0.01023 0.05073 0.00428 0.09945 9 3 C 1S 0.46290 -0.28725 0.27624 -0.28618 -0.13410 10 1PX -0.07001 -0.12183 -0.09337 -0.04354 -0.22650 11 1PY 0.08604 -0.07549 -0.19743 0.19007 -0.18826 12 1PZ 0.00854 0.00496 0.01608 -0.00609 0.06427 13 4 C 1S 0.46058 -0.27457 -0.29224 0.29670 -0.10478 14 1PX -0.06903 -0.12518 0.08667 0.05700 -0.22015 15 1PY -0.08711 0.08393 -0.19179 0.17284 0.20730 16 1PZ 0.01106 0.00404 -0.01202 -0.01049 0.05709 17 5 C 1S 0.31690 0.16442 -0.44665 -0.10468 0.34264 18 1PX 0.05757 -0.20839 -0.04012 0.32618 0.05103 19 1PY -0.12281 -0.04976 0.02453 -0.00721 0.08797 20 1PZ 0.02612 0.01882 -0.05402 -0.02752 0.08978 21 6 C 1S 0.23221 0.48866 -0.19279 -0.31720 -0.24298 22 1PX 0.10903 0.02115 -0.09786 -0.01940 0.22752 23 1PY -0.04046 -0.10042 -0.14682 -0.23115 0.21548 24 1PZ 0.01078 0.01634 -0.01615 -0.02782 0.02133 25 7 H 1S 0.05703 0.18542 0.08784 0.20931 -0.15279 26 8 H 1S 0.12474 0.05618 0.22438 0.03861 0.24016 27 9 H 1S 0.18855 -0.14794 0.13708 -0.17332 -0.06292 28 10 H 1S 0.18772 -0.14125 -0.14586 0.17344 -0.04565 29 11 H 1S 0.12387 0.06804 -0.22265 -0.06392 0.23070 30 12 H 1S 0.05865 0.19050 -0.08422 -0.20185 -0.15669 31 13 H 1S 0.17736 -0.14578 -0.12953 0.18002 -0.10630 32 14 H 1S 0.17853 -0.15141 0.12192 -0.16881 -0.12509 6 7 8 9 10 O O O O O Eigenvalues -- -0.64979 -0.60363 -0.58193 -0.55021 -0.51445 1 1 C 1S 0.04320 -0.03933 -0.21552 0.00234 -0.01366 2 1PX -0.22292 0.19394 0.18316 -0.20603 0.20089 3 1PY -0.09920 0.22732 0.11978 0.35156 -0.01106 4 1PZ 0.08921 0.09156 0.09506 -0.02276 -0.02817 5 2 C 1S -0.00809 -0.08361 0.20761 -0.00504 0.12295 6 1PX -0.02331 0.00629 0.03505 0.40201 0.02600 7 1PY -0.22304 0.19254 -0.15408 0.00096 0.29072 8 1PZ 0.21742 0.12030 0.18681 -0.00225 -0.26521 9 3 C 1S -0.01381 -0.01230 -0.17880 0.00215 0.02185 10 1PX 0.21044 -0.16513 -0.17028 -0.20096 -0.28424 11 1PY -0.09363 0.21838 0.06188 -0.36598 0.05398 12 1PZ 0.33544 0.39144 0.01642 0.01330 -0.26097 13 4 C 1S 0.00529 0.03107 0.17592 0.00512 0.00769 14 1PX 0.22636 -0.12491 0.20913 -0.19906 0.14615 15 1PY 0.11247 -0.18802 0.08697 0.36609 -0.04670 16 1PZ 0.33130 0.36869 -0.16941 -0.00210 0.22444 17 5 C 1S -0.03460 -0.12929 -0.19872 -0.00269 -0.13578 18 1PX -0.00628 0.00520 -0.04333 0.39844 0.04202 19 1PY 0.22824 -0.22173 -0.12430 -0.00544 0.26229 20 1PZ 0.21276 0.06962 -0.18623 -0.01510 0.29494 21 6 C 1S 0.03933 0.00640 0.22825 0.00611 -0.02345 22 1PX -0.24996 0.14746 -0.20637 -0.20126 -0.29111 23 1PY 0.09767 -0.20030 0.13527 -0.35108 0.04570 24 1PZ 0.12019 0.04582 0.00716 -0.01784 0.15437 25 7 H 1S 0.16088 -0.21632 -0.26836 0.00228 -0.12439 26 8 H 1S 0.20419 -0.06532 0.26968 -0.00484 -0.22954 27 9 H 1S 0.26645 0.10230 -0.14583 0.01109 -0.26738 28 10 H 1S 0.28158 0.12480 0.08050 0.01057 0.18090 29 11 H 1S 0.19233 -0.13082 -0.25033 -0.01263 0.22441 30 12 H 1S 0.19825 -0.14253 0.28237 -0.00357 0.20822 31 13 H 1S -0.07134 -0.26963 0.26663 0.00524 -0.08156 32 14 H 1S -0.08788 -0.32255 -0.16467 -0.00009 0.04108 11 12 13 14 15 O O O O O Eigenvalues -- -0.49998 -0.45479 -0.43598 -0.42210 -0.37675 1 1 C 1S 0.06459 0.02834 0.06534 0.01634 0.05225 2 1PX 0.34500 0.03450 0.16968 -0.29687 -0.07705 3 1PY 0.25464 0.18987 -0.05299 0.11218 -0.21909 4 1PZ 0.01618 0.36707 0.00782 -0.01195 0.43895 5 2 C 1S 0.00933 -0.08346 -0.04638 0.00957 -0.10086 6 1PX -0.14841 -0.08676 -0.07273 0.34525 0.07290 7 1PY 0.01822 -0.08544 0.35976 -0.00184 0.29320 8 1PZ -0.04277 0.32857 -0.02547 0.08595 0.10031 9 3 C 1S -0.07750 0.01704 0.06057 -0.00738 0.00267 10 1PX 0.30209 0.12387 -0.05489 -0.35238 -0.07426 11 1PY -0.26663 0.21354 -0.04227 0.08463 -0.24735 12 1PZ -0.06283 -0.13431 0.43298 0.03766 -0.02582 13 4 C 1S -0.08754 -0.02934 -0.05712 0.00051 0.00313 14 1PX 0.36994 -0.12531 0.05261 0.36495 0.04935 15 1PY 0.26478 -0.21021 0.05413 -0.14337 0.22231 16 1PZ 0.03033 -0.24437 -0.37925 -0.12044 -0.04106 17 5 C 1S -0.02462 -0.00575 0.05390 -0.00499 -0.08243 18 1PX -0.14147 0.14707 0.06142 -0.33199 -0.08393 19 1PY 0.09521 0.13260 0.28440 0.18701 -0.32976 20 1PZ 0.05628 0.28541 -0.09273 0.09226 0.11467 21 6 C 1S 0.05520 -0.05859 -0.05462 -0.03116 -0.02207 22 1PX 0.25712 -0.08394 -0.15982 0.26500 0.16883 23 1PY -0.25122 -0.23854 0.05169 -0.09618 0.18381 24 1PZ -0.01971 0.32529 -0.05457 -0.03764 0.47010 25 7 H 1S -0.28266 -0.14021 -0.05923 0.18103 0.13021 26 8 H 1S -0.02718 0.19464 -0.23110 0.05765 -0.17443 27 9 H 1S 0.10233 -0.07935 0.29655 -0.15347 0.00735 28 10 H 1S 0.18428 -0.27659 -0.23364 0.04234 0.05259 29 11 H 1S 0.06823 0.23065 0.12860 0.16079 -0.18050 30 12 H 1S -0.23179 -0.02443 0.09453 -0.26341 0.02135 31 13 H 1S 0.13913 0.03872 0.24382 0.19859 0.11165 32 14 H 1S 0.17679 0.09047 -0.25123 -0.19859 0.05491 16 17 18 19 20 O V V V V Eigenvalues -- -0.30763 -0.01352 0.05771 0.15867 0.16015 1 1 C 1S -0.07974 -0.04403 -0.02783 -0.05192 0.02661 2 1PX 0.00744 0.06030 0.05992 -0.21706 0.11294 3 1PY 0.00119 -0.06236 0.06772 0.19116 0.08909 4 1PZ -0.37323 -0.39410 -0.56515 0.02617 0.08310 5 2 C 1S 0.13249 -0.14867 -0.07873 0.03875 0.15912 6 1PX -0.00394 -0.03000 0.00563 -0.25779 0.36635 7 1PY -0.30550 0.30037 0.18058 0.05940 0.16440 8 1PZ -0.42241 0.47458 0.26482 -0.11081 -0.12436 9 3 C 1S -0.05199 -0.00867 0.02495 0.11582 0.00478 10 1PX 0.03970 -0.00229 0.01045 -0.21290 0.32366 11 1PY -0.01764 -0.07265 0.07651 0.36345 0.42627 12 1PZ 0.16641 -0.04479 -0.01828 -0.02872 -0.02115 13 4 C 1S 0.04081 -0.00706 -0.04461 -0.03268 -0.10819 14 1PX -0.02044 -0.01910 0.02960 -0.26094 0.25270 15 1PY -0.03401 0.08344 0.05681 0.47871 0.29094 16 1PZ -0.16814 -0.04288 0.01744 0.01060 0.01915 17 5 C 1S -0.12960 -0.15393 0.08934 -0.14307 -0.01321 18 1PX 0.00891 0.00290 0.02505 -0.29565 0.29143 19 1PY -0.28434 -0.26421 0.20182 0.17371 0.00919 20 1PZ 0.43923 0.45444 -0.30382 0.12582 0.09958 21 6 C 1S 0.03804 0.01462 -0.04639 -0.00031 0.05401 22 1PX 0.06396 -0.03100 0.08704 -0.09086 0.19637 23 1PY -0.06091 0.08497 -0.01060 0.13322 0.17489 24 1PZ 0.35410 -0.35707 0.59019 0.00150 -0.08059 25 7 H 1S 0.00416 0.04909 0.07122 -0.06016 0.18672 26 8 H 1S -0.01788 0.10160 0.12851 0.12359 0.11309 27 9 H 1S 0.12977 -0.05096 -0.04247 0.21863 -0.03152 28 10 H 1S -0.13284 -0.05212 0.04136 -0.00815 -0.22225 29 11 H 1S 0.03466 0.08900 -0.12113 -0.14788 -0.08661 30 12 H 1S 0.01198 0.03031 0.03794 -0.20050 0.07133 31 13 H 1S 0.14131 0.08697 -0.07067 0.05264 -0.17202 32 14 H 1S -0.14051 0.09914 0.05794 0.16615 -0.09098 21 22 23 24 25 V V V V V Eigenvalues -- 0.18582 0.18661 0.18954 0.19823 0.21656 1 1 C 1S 0.16469 -0.14929 0.11347 0.11309 -0.27479 2 1PX -0.08874 -0.24271 0.17585 0.29691 -0.03982 3 1PY 0.52846 0.09044 -0.02245 -0.03937 -0.17939 4 1PZ 0.00548 0.00948 -0.00226 0.01438 0.00076 5 2 C 1S 0.07078 -0.03684 -0.08698 -0.25171 0.15974 6 1PX -0.10816 -0.44709 0.03187 0.08559 -0.06840 7 1PY 0.15403 -0.03783 -0.29783 -0.26082 0.09616 8 1PZ -0.09413 -0.00374 0.10504 0.07310 0.08643 9 3 C 1S -0.14033 0.12617 0.08854 0.03359 0.03387 10 1PX 0.13223 -0.37276 -0.12179 -0.19402 0.15925 11 1PY -0.28702 -0.03103 -0.04010 -0.01783 -0.12564 12 1PZ -0.04193 -0.01052 0.31460 -0.28606 -0.09831 13 4 C 1S 0.13255 -0.14124 0.08349 0.02954 0.12968 14 1PX -0.10566 0.41887 -0.07770 -0.17177 -0.03519 15 1PY -0.29052 -0.04107 0.02935 0.01915 -0.06394 16 1PZ 0.03011 -0.01731 0.30541 -0.26252 -0.04442 17 5 C 1S -0.04596 0.06649 -0.09475 -0.25300 -0.04788 18 1PX 0.10162 0.45834 0.10394 0.10465 0.13712 19 1PY 0.11052 -0.09414 0.29500 0.24597 0.21613 20 1PZ 0.08003 -0.01407 0.10778 0.08218 0.08710 21 6 C 1S -0.17827 0.13055 0.12300 0.09656 0.53531 22 1PX 0.05169 0.21676 0.19491 0.29200 -0.15896 23 1PY 0.52077 0.08107 0.10731 0.09263 0.00919 24 1PZ 0.00235 -0.02274 -0.02190 -0.04883 0.05637 25 7 H 1S 0.06906 -0.04830 0.05148 0.14788 0.09873 26 8 H 1S 0.13978 0.00345 -0.22472 -0.04314 -0.11735 27 9 H 1S -0.01633 0.11299 -0.29274 0.31455 -0.04222 28 10 H 1S 0.02665 -0.09752 -0.30263 0.28141 -0.01264 29 11 H 1S -0.11759 0.03009 -0.22434 -0.04095 -0.15015 30 12 H 1S -0.08545 0.05084 0.02245 0.13606 -0.52869 31 13 H 1S 0.08106 -0.14520 0.26503 -0.17202 -0.08851 32 14 H 1S -0.10657 0.10316 0.28623 -0.18231 -0.20469 26 27 28 29 30 V V V V V Eigenvalues -- 0.21809 0.21882 0.23031 0.23486 0.24146 1 1 C 1S -0.32488 -0.35399 -0.01851 0.20133 0.03056 2 1PX 0.17212 0.08983 -0.29576 0.14619 -0.25308 3 1PY 0.22230 -0.03797 -0.22473 -0.13402 0.01439 4 1PZ 0.08835 0.08555 0.01127 0.00044 -0.06367 5 2 C 1S 0.15443 -0.06920 -0.03173 -0.35733 0.28537 6 1PX -0.09349 -0.08096 -0.00942 0.14575 -0.02558 7 1PY 0.01289 0.20758 0.25010 0.03059 -0.02640 8 1PZ -0.00587 -0.15312 -0.20297 -0.21857 0.18981 9 3 C 1S -0.08979 -0.14209 0.00849 -0.04053 0.04048 10 1PX 0.00971 -0.02858 0.14136 -0.12443 0.15310 11 1PY 0.05957 -0.05021 -0.05379 0.00586 0.04834 12 1PZ 0.31402 -0.20346 0.23651 0.07690 -0.15025 13 4 C 1S -0.08268 -0.04520 -0.02382 -0.01721 0.00944 14 1PX -0.11775 -0.10379 -0.19069 0.00872 -0.16234 15 1PY -0.01879 -0.11741 -0.06153 -0.00601 0.08493 16 1PZ -0.22337 0.35805 -0.18995 0.09384 0.17289 17 5 C 1S -0.18726 -0.02577 -0.15558 -0.23091 -0.40588 18 1PX 0.00756 0.00479 0.09052 0.12295 0.04874 19 1PY -0.08667 0.09369 0.22559 -0.13999 -0.05140 20 1PZ -0.13016 -0.04110 0.08224 -0.23152 -0.25894 21 6 C 1S 0.02425 0.04813 0.13207 0.21599 0.05355 22 1PX 0.01816 0.14042 0.33596 -0.12780 0.24958 23 1PY -0.00099 -0.26194 -0.12840 0.22032 0.08253 24 1PZ -0.00087 -0.03130 -0.05708 0.07676 0.03602 25 7 H 1S 0.48437 0.31881 -0.29160 -0.08615 -0.18569 26 8 H 1S -0.10276 0.26588 0.29376 0.38174 -0.30159 27 9 H 1S -0.17121 0.24175 -0.25905 0.00809 0.04097 28 10 H 1S 0.27272 -0.17080 0.24979 -0.07073 -0.09290 29 11 H 1S 0.27348 -0.01013 -0.08395 0.37505 0.43578 30 12 H 1S -0.01460 0.18961 0.21188 -0.33459 0.08571 31 13 H 1S -0.07389 0.39466 -0.02622 0.06628 0.15875 32 14 H 1S 0.32208 -0.07560 0.08633 0.12625 -0.17360 31 32 V V Eigenvalues -- 0.24610 0.25276 1 1 C 1S -0.09862 -0.01812 2 1PX 0.08200 -0.06984 3 1PY 0.08392 -0.05493 4 1PZ 0.03729 -0.00850 5 2 C 1S -0.17486 0.09463 6 1PX -0.21421 0.09495 7 1PY -0.01411 0.09981 8 1PZ -0.09586 0.01225 9 3 C 1S 0.41550 -0.46625 10 1PX 0.06184 -0.08737 11 1PY -0.22561 -0.06206 12 1PZ 0.01404 0.03686 13 4 C 1S 0.35426 0.51986 14 1PX 0.06403 0.09634 15 1PY 0.23244 -0.03174 16 1PZ -0.01053 -0.04091 17 5 C 1S -0.13011 -0.11232 18 1PX -0.20673 -0.12242 19 1PY 0.00058 0.10436 20 1PZ -0.06272 -0.01708 21 6 C 1S -0.09356 0.00908 22 1PX 0.03861 0.07614 23 1PY -0.07782 -0.06323 24 1PZ -0.00944 -0.00244 25 7 H 1S 0.14633 -0.05084 26 8 H 1S 0.16885 -0.03081 27 9 H 1S -0.30302 0.26305 28 10 H 1S -0.25774 -0.29814 29 11 H 1S 0.12777 0.04189 30 12 H 1S 0.10825 0.06153 31 13 H 1S -0.27330 -0.36420 32 14 H 1S -0.29506 0.32047 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12116 2 1PX -0.05736 1.04652 3 1PY -0.04138 0.03934 0.99154 4 1PZ 0.05998 0.02696 -0.03658 0.99320 5 2 C 1S 0.25379 0.42702 -0.23803 -0.19155 1.12754 6 1PX -0.42499 -0.46144 0.32496 -0.01244 -0.00884 7 1PY 0.30605 0.30720 -0.04963 0.37139 -0.12388 8 1PZ 0.02687 -0.11410 0.08264 0.76273 -0.06115 9 3 C 1S 0.00750 -0.00427 -0.00535 0.01930 0.23161 10 1PX 0.00633 0.02368 -0.01460 -0.00874 -0.43759 11 1PY -0.00862 0.01755 0.00310 -0.03520 -0.23016 12 1PZ -0.00581 0.01142 -0.00795 -0.08611 -0.03145 13 4 C 1S -0.03246 -0.01834 -0.00962 -0.02924 0.01222 14 1PX 0.02191 0.00412 0.02022 0.00696 0.00880 15 1PY 0.02635 0.02030 -0.01256 0.07796 -0.00247 16 1PZ -0.00274 0.00152 -0.00819 -0.00431 -0.00836 17 5 C 1S 0.00705 -0.00261 -0.00840 -0.00718 -0.04678 18 1PX 0.00087 0.01082 0.02036 0.00034 -0.00369 19 1PY 0.01898 -0.00184 0.00441 -0.00674 -0.01586 20 1PZ -0.00944 -0.01330 0.03826 -0.01118 0.06913 21 6 C 1S 0.28429 0.00692 0.49388 -0.05515 0.01063 22 1PX 0.00252 0.10454 -0.02099 0.02961 -0.01016 23 1PY -0.47840 0.00186 -0.63410 0.07245 0.00323 24 1PZ -0.01460 -0.00909 -0.10045 0.41256 -0.01235 25 7 H 1S 0.56676 -0.68840 -0.39877 -0.08162 -0.00920 26 8 H 1S 0.00342 -0.01264 0.00110 0.11305 0.55903 27 9 H 1S 0.02305 0.04510 -0.02648 -0.07963 -0.00066 28 10 H 1S 0.00692 0.00255 -0.00360 0.01294 0.02123 29 11 H 1S 0.03220 -0.00202 0.06219 -0.04188 0.01847 30 12 H 1S -0.01728 -0.00429 -0.02170 0.03191 0.04735 31 13 H 1S 0.00534 -0.00058 0.00822 0.00313 0.03689 32 14 H 1S 0.03587 0.01838 -0.01033 0.11544 0.02177 6 7 8 9 10 6 1PX 0.96321 7 1PY 0.00790 1.07577 8 1PZ 0.02870 -0.03040 0.97274 9 3 C 1S 0.37192 0.26387 -0.01610 1.03700 10 1PX -0.50209 -0.38106 0.02871 0.03653 1.08851 11 1PY -0.31368 -0.03584 0.09946 -0.02573 -0.03211 12 1PZ -0.00565 0.05155 0.15514 0.00369 -0.01292 13 4 C 1S 0.00756 -0.01093 -0.00461 0.21892 -0.04723 14 1PX 0.01594 -0.00120 0.00301 -0.04837 0.10151 15 1PY 0.01257 0.00074 -0.03443 -0.45420 0.04511 16 1PZ -0.00352 0.01822 0.03030 0.00420 0.00043 17 5 C 1S -0.01199 0.02632 0.07851 0.01269 0.01021 18 1PX -0.03481 -0.01178 -0.01043 0.00748 0.01642 19 1PY -0.00508 0.11900 0.14459 0.01327 0.00397 20 1PZ 0.01947 -0.16495 -0.24776 -0.00962 -0.00034 21 6 C 1S 0.00148 -0.02577 -0.01645 -0.03021 0.02280 22 1PX 0.01185 0.01296 0.00174 -0.02345 0.00458 23 1PY -0.01689 0.00993 -0.02179 0.01377 -0.02452 24 1PZ -0.00101 0.01486 -0.00575 -0.02469 0.00220 25 7 H 1S 0.01564 -0.03481 -0.04099 0.03685 -0.06385 26 8 H 1S 0.00534 -0.61894 0.50512 -0.00693 0.00392 27 9 H 1S 0.01199 0.01598 0.02237 0.48817 0.43020 28 10 H 1S 0.03310 0.03440 0.01392 0.00283 0.00401 29 11 H 1S 0.00382 -0.01683 -0.02945 0.03039 -0.00389 30 12 H 1S -0.05575 0.01609 -0.04013 0.01131 -0.00598 31 13 H 1S 0.03781 -0.00673 -0.04271 0.00384 0.00141 32 14 H 1S 0.02843 -0.02420 -0.05564 0.48392 0.44023 11 12 13 14 15 11 1PY 1.01586 12 1PZ -0.00706 1.15612 13 4 C 1S 0.45585 -0.00869 1.03486 14 1PX -0.04939 0.00161 0.03847 1.08521 15 1PY -0.69829 0.01943 0.02630 0.03404 1.00877 16 1PZ 0.00174 0.06595 0.00531 -0.01880 0.01277 17 5 C 1S 0.00061 -0.01011 0.23572 -0.44782 0.23539 18 1PX -0.00896 0.00107 0.37250 -0.50266 0.30837 19 1PY 0.00479 -0.01681 -0.25600 0.36239 -0.03320 20 1PZ 0.03225 0.03072 -0.02376 0.05396 -0.10786 21 6 C 1S -0.01565 -0.00050 0.00471 0.00869 0.00243 22 1PX -0.03765 0.00033 -0.00109 0.02095 -0.00914 23 1PY -0.00730 0.00746 0.00282 0.01781 0.00173 24 1PZ -0.08210 -0.00282 0.02065 -0.02016 0.03248 25 7 H 1S -0.02674 0.00840 0.01336 -0.00598 -0.01080 26 8 H 1S 0.00784 0.01309 0.03215 -0.00496 -0.06426 27 9 H 1S -0.24952 0.69060 0.00235 0.00443 -0.00895 28 10 H 1S 0.00707 -0.01067 0.49037 0.42528 0.27067 29 11 H 1S 0.06367 0.00080 -0.00856 0.00840 -0.00812 30 12 H 1S 0.00712 0.00502 0.03951 -0.06473 0.02653 31 13 H 1S 0.02321 0.01356 0.48130 0.44662 0.22253 32 14 H 1S -0.24216 -0.67551 0.00522 0.00210 -0.02522 16 17 18 19 20 16 1PZ 1.15470 17 5 C 1S -0.03948 1.11664 18 1PX -0.01209 -0.00002 0.96514 19 1PY -0.04300 0.11607 0.00534 1.08715 20 1PZ 0.15563 -0.05016 0.00161 0.01544 0.98520 21 6 C 1S 0.00546 0.27738 -0.42498 -0.26213 -0.05072 22 1PX -0.00684 0.38879 -0.46035 -0.38490 0.03885 23 1PY 0.01514 0.25643 -0.33161 -0.02271 -0.14089 24 1PZ -0.08325 -0.19532 0.02380 -0.36098 0.76026 25 7 H 1S 0.00159 0.04015 -0.05699 -0.03248 -0.00758 26 8 H 1S 0.00214 0.01853 0.00012 0.01302 -0.02669 27 9 H 1S -0.00976 0.02171 0.03672 -0.03023 0.01018 28 10 H 1S 0.68388 -0.00344 0.01359 -0.01624 0.02548 29 11 H 1S 0.01121 0.55741 0.00084 0.62606 0.50186 30 12 H 1S -0.00088 -0.01780 0.01419 0.01436 -0.00617 31 13 H 1S -0.68306 0.02244 0.02437 0.01690 -0.04778 32 14 H 1S 0.01485 0.04037 0.03225 0.00721 -0.04879 21 22 23 24 25 21 6 C 1S 1.11236 22 1PX -0.05343 1.05528 23 1PY 0.02985 -0.02871 0.99175 24 1PZ 0.01454 0.02155 0.04233 0.99920 25 7 H 1S -0.01648 0.00105 0.01758 0.00094 0.85097 26 8 H 1S 0.03634 -0.00704 -0.05631 -0.04645 -0.01298 27 9 H 1S 0.00633 0.00338 0.00012 0.01250 0.00042 28 10 H 1S 0.03288 0.02832 0.03464 -0.08122 0.00739 29 11 H 1S -0.00615 0.00791 -0.01024 0.10195 -0.00704 30 12 H 1S 0.56628 -0.67980 0.39621 0.14911 -0.01501 31 13 H 1S 0.02147 0.04212 0.00146 0.10848 0.00592 32 14 H 1S 0.00329 0.00253 -0.00685 0.00505 -0.01171 26 27 28 29 30 26 8 H 1S 0.85145 27 9 H 1S -0.01067 0.85946 28 10 H 1S -0.00249 -0.02983 0.86013 29 11 H 1S 0.00912 -0.00226 -0.01183 0.85633 30 12 H 1S -0.01512 0.01183 -0.00547 -0.01299 0.85615 31 13 H 1S -0.00642 0.04257 0.03070 0.01551 -0.00390 32 14 H 1S 0.01240 0.03116 0.04425 -0.00751 0.00100 31 32 31 13 H 1S 0.84186 32 14 H 1S -0.03896 0.83825 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12116 2 1PX 0.00000 1.04652 3 1PY 0.00000 0.00000 0.99154 4 1PZ 0.00000 0.00000 0.00000 0.99320 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12754 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96321 7 1PY 0.00000 1.07577 8 1PZ 0.00000 0.00000 0.97274 9 3 C 1S 0.00000 0.00000 0.00000 1.03700 10 1PX 0.00000 0.00000 0.00000 0.00000 1.08851 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.01586 12 1PZ 0.00000 1.15612 13 4 C 1S 0.00000 0.00000 1.03486 14 1PX 0.00000 0.00000 0.00000 1.08521 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00877 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15470 17 5 C 1S 0.00000 1.11664 18 1PX 0.00000 0.00000 0.96514 19 1PY 0.00000 0.00000 0.00000 1.08715 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98520 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11236 22 1PX 0.00000 1.05528 23 1PY 0.00000 0.00000 0.99175 24 1PZ 0.00000 0.00000 0.00000 0.99920 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85097 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85145 27 9 H 1S 0.00000 0.85946 28 10 H 1S 0.00000 0.00000 0.86013 29 11 H 1S 0.00000 0.00000 0.00000 0.85633 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.84186 32 14 H 1S 0.00000 0.83825 Gross orbital populations: 1 1 1 C 1S 1.12116 2 1PX 1.04652 3 1PY 0.99154 4 1PZ 0.99320 5 2 C 1S 1.12754 6 1PX 0.96321 7 1PY 1.07577 8 1PZ 0.97274 9 3 C 1S 1.03700 10 1PX 1.08851 11 1PY 1.01586 12 1PZ 1.15612 13 4 C 1S 1.03486 14 1PX 1.08521 15 1PY 1.00877 16 1PZ 1.15470 17 5 C 1S 1.11664 18 1PX 0.96514 19 1PY 1.08715 20 1PZ 0.98520 21 6 C 1S 1.11236 22 1PX 1.05528 23 1PY 0.99175 24 1PZ 0.99920 25 7 H 1S 0.85097 26 8 H 1S 0.85145 27 9 H 1S 0.85946 28 10 H 1S 0.86013 29 11 H 1S 0.85633 30 12 H 1S 0.85615 31 13 H 1S 0.84186 32 14 H 1S 0.83825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139265 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.297482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.283541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158584 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850967 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859456 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860128 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856150 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.841855 0.000000 14 H 0.000000 0.838251 Mulliken charges: 1 1 C -0.152414 2 C -0.139265 3 C -0.297482 4 C -0.283541 5 C -0.154122 6 C -0.158584 7 H 0.149033 8 H 0.148546 9 H 0.140544 10 H 0.139872 11 H 0.143669 12 H 0.143850 13 H 0.158145 14 H 0.161749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003381 2 C 0.009281 3 C 0.004811 4 C 0.014475 5 C -0.010453 6 C -0.014734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6684 Y= -0.0874 Z= 1.1515 Tot= 1.3343 N-N= 1.362777008337D+02 E-N=-2.320890493742D+02 KE=-1.989242041582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161117 -1.163768 2 O -0.989218 -0.985742 3 O -0.982082 -0.980187 4 O -0.801893 -0.783903 5 O -0.780981 -0.760313 6 O -0.649791 -0.631427 7 O -0.603635 -0.588870 8 O -0.581928 -0.605711 9 O -0.550209 -0.463099 10 O -0.514447 -0.505246 11 O -0.499984 -0.478289 12 O -0.454793 -0.446220 13 O -0.435982 -0.441817 14 O -0.422104 -0.402199 15 O -0.376750 -0.370607 16 O -0.307628 -0.338811 17 V -0.013517 -0.288949 18 V 0.057714 -0.243034 19 V 0.158665 -0.174367 20 V 0.160153 -0.172144 21 V 0.185817 -0.149472 22 V 0.186610 -0.146678 23 V 0.189539 -0.217385 24 V 0.198234 -0.194433 25 V 0.216558 -0.224488 26 V 0.218094 -0.226576 27 V 0.218821 -0.209745 28 V 0.230308 -0.176499 29 V 0.234856 -0.206322 30 V 0.241455 -0.191419 31 V 0.246104 -0.200715 32 V 0.252760 -0.216794 Total kinetic energy from orbitals=-1.989242041582D+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 0.033681256 -0.046461564 -0.051170113 2 6 -0.100984210 -0.049709689 0.052989296 3 6 0.092089099 -0.042233631 -0.015574228 4 6 0.009513075 0.103879430 -0.022946186 5 6 -0.096225035 -0.066634979 0.051476299 6 6 -0.017978080 0.058857976 -0.007164255 7 1 -0.000634693 0.001671966 0.015585401 8 1 0.021278073 -0.045985972 -0.006795582 9 1 0.030777222 -0.002404427 0.023520864 10 1 0.012331656 0.027898710 0.023495577 11 1 -0.027873310 0.040708829 -0.005990616 12 1 0.003387815 -0.002477897 -0.006103397 13 1 0.011987455 0.026963032 -0.025626770 14 1 0.028649677 -0.004071785 -0.025696292 ------------------------------------------------------------------- Cartesian Forces: Max 0.103879430 RMS 0.042226530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160954917 RMS 0.031693592 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02257 0.02293 Eigenvalues --- 0.03520 0.03928 0.04357 0.04683 0.06575 Eigenvalues --- 0.06788 0.10180 0.11021 0.11025 0.11401 Eigenvalues --- 0.12690 0.13622 0.15484 0.15693 0.22106 Eigenvalues --- 0.22507 0.22967 0.33725 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42240 0.42859 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.42662975D-01 EMin= 2.15252180D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.06626202 RMS(Int)= 0.00156890 Iteration 2 RMS(Cart)= 0.00148249 RMS(Int)= 0.00071001 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00071000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.00752 0.00000 -0.01083 -0.01106 2.62541 R2 2.63584 0.05532 0.00000 0.05250 0.05209 2.68793 R3 2.07796 -0.00451 0.00000 -0.00603 -0.00603 2.07193 R4 2.63562 0.11520 0.00000 0.12473 0.12490 2.76053 R5 2.02201 0.02434 0.00000 0.03034 0.03034 2.05235 R6 2.63697 0.16095 0.00000 0.17628 0.17669 2.81367 R7 2.02201 0.03715 0.00000 0.04631 0.04631 2.06831 R8 2.02201 0.03767 0.00000 0.04695 0.04695 2.06896 R9 2.63584 0.11316 0.00000 0.12242 0.12263 2.75847 R10 2.02201 0.03688 0.00000 0.04597 0.04597 2.06798 R11 2.02201 0.03801 0.00000 0.04737 0.04737 2.06938 R12 2.63643 -0.01175 0.00000 -0.01549 -0.01569 2.62074 R13 2.02201 0.02429 0.00000 0.03027 0.03027 2.05228 R14 2.07795 -0.00467 0.00000 -0.00624 -0.00624 2.07171 A1 2.09437 0.01871 0.00000 0.01561 0.01510 2.10947 A2 2.06676 -0.00684 0.00000 -0.00153 -0.00139 2.06537 A3 2.09447 -0.01021 0.00000 -0.00864 -0.00846 2.08601 A4 2.09455 0.00777 0.00000 0.01780 0.01651 2.11106 A5 1.87074 0.00528 0.00000 0.02725 0.02447 1.89522 A6 1.87074 0.01564 0.00000 0.05175 0.05020 1.92095 A7 2.09429 -0.02801 0.00000 -0.03523 -0.03414 2.06015 A8 1.87080 0.00876 0.00000 0.01284 0.01274 1.88355 A9 1.87080 0.00536 0.00000 0.00163 0.00144 1.87224 A10 1.87080 0.01282 0.00000 0.02419 0.02433 1.89513 A11 1.87080 0.01075 0.00000 0.01522 0.01446 1.88526 A12 1.87700 -0.00909 0.00000 -0.01911 -0.01916 1.85784 A13 2.09429 -0.03052 0.00000 -0.04006 -0.03887 2.05542 A14 1.87080 0.01408 0.00000 0.02627 0.02634 1.89715 A15 1.87080 0.01086 0.00000 0.01564 0.01495 1.88575 A16 1.87080 0.00778 0.00000 0.00948 0.00948 1.88028 A17 1.87080 0.00795 0.00000 0.00803 0.00777 1.87857 A18 1.87700 -0.00944 0.00000 -0.01954 -0.01963 1.85736 A19 2.09448 0.00881 0.00000 0.01870 0.01755 2.11203 A20 1.87076 0.01494 0.00000 0.05081 0.04937 1.92013 A21 1.87076 0.00502 0.00000 0.02670 0.02389 1.89465 A22 2.09440 0.02325 0.00000 0.02320 0.02268 2.11708 A23 2.09453 -0.01205 0.00000 -0.01202 -0.01207 2.08246 A24 2.06679 -0.00921 0.00000 -0.00546 -0.00531 2.06148 D1 0.00056 -0.01327 0.00000 -0.04507 -0.04591 -0.04535 D2 2.13679 0.01846 0.00000 0.06274 0.06217 2.19896 D3 2.89206 -0.00739 0.00000 -0.02218 -0.02242 2.86965 D4 -1.25490 0.02435 0.00000 0.08563 0.08567 -1.16923 D5 0.00026 0.00425 0.00000 0.01407 0.01422 0.01448 D6 -2.88779 -0.00345 0.00000 -0.01104 -0.01039 -2.89818 D7 -2.88725 -0.00230 0.00000 -0.01029 -0.01062 -2.89787 D8 0.50789 -0.01000 0.00000 -0.03540 -0.03523 0.47266 D9 -0.00099 0.01035 0.00000 0.03538 0.03520 0.03421 D10 2.13518 0.01506 0.00000 0.05395 0.05419 2.18938 D11 -2.13717 0.01145 0.00000 0.03894 0.03895 -2.09821 D12 -2.13722 -0.01633 0.00000 -0.06049 -0.06144 -2.19866 D13 -0.00104 -0.01162 0.00000 -0.04192 -0.04245 -0.04349 D14 2.00979 -0.01523 0.00000 -0.05693 -0.05769 1.95210 D15 0.00060 0.00162 0.00000 0.00534 0.00525 0.00584 D16 2.13677 0.00230 0.00000 0.01207 0.01218 2.14895 D17 -2.13558 0.00355 0.00000 0.00994 0.01013 -2.12545 D18 -2.13558 -0.00111 0.00000 -0.00770 -0.00793 -2.14351 D19 0.00059 -0.00044 0.00000 -0.00097 -0.00099 -0.00040 D20 2.01143 0.00082 0.00000 -0.00310 -0.00305 2.00839 D21 2.13677 -0.00211 0.00000 -0.00484 -0.00513 2.13164 D22 -2.01024 -0.00143 0.00000 0.00189 0.00181 -2.00844 D23 0.00060 -0.00018 0.00000 -0.00025 -0.00025 0.00035 D24 0.00023 -0.01068 0.00000 -0.03639 -0.03623 -0.03600 D25 2.13644 0.01578 0.00000 0.05855 0.05963 2.19607 D26 -2.13594 -0.01443 0.00000 -0.05130 -0.05170 -2.18764 D27 0.00027 0.01204 0.00000 0.04363 0.04416 0.04443 D28 2.13640 -0.01119 0.00000 -0.03727 -0.03744 2.09896 D29 -2.01057 0.01528 0.00000 0.05766 0.05842 -1.95215 D30 -0.00066 0.00773 0.00000 0.02666 0.02771 0.02705 D31 2.89138 0.01480 0.00000 0.05034 0.05100 2.94238 D32 -2.13687 -0.02357 0.00000 -0.08003 -0.07948 -2.21635 D33 0.75517 -0.01650 0.00000 -0.05635 -0.05619 0.69898 Item Value Threshold Converged? Maximum Force 0.160955 0.000450 NO RMS Force 0.031694 0.000300 NO Maximum Displacement 0.239978 0.001800 NO RMS Displacement 0.066163 0.001200 NO Predicted change in Energy=-7.262965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723699 2.019199 0.001649 2 6 0 -0.334837 1.993864 0.025988 3 6 0 0.439733 3.232244 0.005676 4 6 0 -0.303285 4.522525 0.003091 5 6 0 -1.761741 4.467452 0.028611 6 6 0 -2.431284 3.253064 0.011596 7 1 0 -2.256921 1.092600 -0.241712 8 1 0 -0.014459 1.367575 0.853417 9 1 0 1.115756 3.220767 0.866374 10 1 0 0.022885 5.116915 0.862081 11 1 0 -2.141685 5.060016 0.855620 12 1 0 -3.507037 3.253245 0.222852 13 1 0 -0.008032 5.082211 -0.890640 14 1 0 1.073512 3.204646 -0.886651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389307 0.000000 3 C 2.480309 1.460807 0.000000 4 C 2.878232 2.528961 1.488928 0.000000 5 C 2.448697 2.855644 2.524431 1.459719 0.000000 6 C 1.422393 2.445585 2.871099 2.477899 1.386836 7 H 1.096420 2.139708 3.451264 3.954871 3.421682 8 H 2.017826 1.086056 2.098082 3.280272 3.652744 9 H 3.202190 2.077441 1.094505 2.110334 3.245930 10 H 3.658790 3.252763 2.111676 1.094327 2.073974 11 H 3.185993 3.654351 3.275191 2.096526 1.086018 12 H 2.179931 3.418721 3.952797 3.453027 2.134967 13 H 3.622393 3.238039 2.103866 1.095069 2.073270 14 H 3.165241 2.069384 1.094845 2.103334 3.235899 6 7 8 9 10 6 C 0.000000 7 H 2.182241 0.000000 8 H 3.178801 2.510688 0.000000 9 H 3.648724 4.139070 2.170685 0.000000 10 H 3.196907 4.755102 3.749536 2.188553 0.000000 11 H 2.015272 4.117986 4.261363 3.740839 2.165328 12 H 1.096300 2.539094 4.018889 4.667483 4.042553 13 H 3.167327 4.625539 4.103692 2.795527 1.753337 14 H 3.618396 3.996057 2.754333 1.753609 2.796186 11 12 13 14 11 H 0.000000 12 H 2.351383 0.000000 13 H 2.757244 4.102197 0.000000 14 H 4.100658 4.713257 2.166795 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299639 -0.691912 -0.043230 2 6 0 -0.121303 -1.426864 -0.003947 3 6 0 1.179605 -0.762728 -0.026772 4 6 0 1.205201 0.725822 -0.048415 5 6 0 -0.074386 1.428193 -0.037885 6 6 0 -1.272692 0.730201 -0.051477 7 1 0 -2.232070 -1.215978 -0.284194 8 1 0 -0.172116 -2.118057 0.832228 9 1 0 1.749651 -1.108797 0.841113 10 1 0 1.786446 1.079208 0.808804 11 1 0 -0.099687 2.142369 0.779885 12 1 0 -2.196440 1.285749 0.148351 13 1 0 1.750232 1.042744 -0.943779 14 1 0 1.713270 -1.123503 -0.912057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2617171 5.0091094 2.6921648 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.8740051041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000315 0.000901 0.008207 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111056750619 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0056 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 0.031496255 -0.021383087 -0.045321962 2 6 -0.064899468 0.005477483 0.053897133 3 6 0.027119148 -0.014997688 -0.010020601 4 6 0.000829711 0.033199610 -0.016813503 5 6 -0.029201118 -0.060749650 0.052169215 6 6 -0.000485530 0.041746926 -0.006814102 7 1 -0.001809290 0.001657840 0.014706468 8 1 0.018142377 -0.030032707 -0.017145491 9 1 0.011525879 0.000023240 0.007460678 10 1 0.005316349 0.009994005 0.007574800 11 1 -0.015885233 0.030173284 -0.015966506 12 1 0.002595592 -0.003425843 -0.004745271 13 1 0.004866338 0.009555814 -0.009403220 14 1 0.010388990 -0.001239226 -0.009577638 ------------------------------------------------------------------- Cartesian Forces: Max 0.064899468 RMS 0.024945464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047565386 RMS 0.012356229 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.34D-02 DEPred=-7.26D-02 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1476D+00 Trust test= 8.72D-01 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02153 0.02155 0.02237 0.02270 Eigenvalues --- 0.03268 0.03664 0.04457 0.04752 0.06573 Eigenvalues --- 0.06830 0.10244 0.10790 0.10853 0.11871 Eigenvalues --- 0.12906 0.13584 0.15572 0.15759 0.22052 Eigenvalues --- 0.22396 0.22780 0.33690 0.33726 0.37211 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37551 Eigenvalues --- 0.42049 0.42882 0.45071 0.46447 0.46463 Eigenvalues --- 0.65555 RFO step: Lambda=-6.53671268D-02 EMin= 2.14948827D-02 Quartic linear search produced a step of 1.01946. Iteration 1 RMS(Cart)= 0.08870798 RMS(Int)= 0.02365827 Iteration 2 RMS(Cart)= 0.01971988 RMS(Int)= 0.00820740 Iteration 3 RMS(Cart)= 0.00061795 RMS(Int)= 0.00817387 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00817386 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00817386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 -0.02030 -0.01128 -0.05888 -0.07029 2.55512 R2 2.68793 0.02086 0.05310 -0.00911 0.04386 2.73179 R3 2.07193 -0.00379 -0.00615 -0.00888 -0.01502 2.05691 R4 2.76053 0.03557 0.12733 -0.04720 0.07995 2.84048 R5 2.05235 0.00961 0.03093 -0.00189 0.02905 2.08140 R6 2.81367 0.04757 0.18013 -0.07348 0.10675 2.92041 R7 2.06831 0.01299 0.04721 -0.00990 0.03731 2.10563 R8 2.06896 0.01385 0.04786 -0.00717 0.04070 2.10965 R9 2.75847 0.03468 0.12502 -0.04716 0.07815 2.83662 R10 2.06798 0.01296 0.04687 -0.00954 0.03732 2.10530 R11 2.06938 0.01387 0.04830 -0.00767 0.04062 2.11000 R12 2.62074 -0.02219 -0.01599 -0.05907 -0.07502 2.54573 R13 2.05228 0.00986 0.03086 -0.00072 0.03014 2.08241 R14 2.07171 -0.00346 -0.00637 -0.00711 -0.01347 2.05823 A1 2.10947 0.00537 0.01540 -0.02071 -0.00227 2.10720 A2 2.06537 0.00051 -0.00142 0.03583 0.02987 2.09524 A3 2.08601 -0.00458 -0.00862 0.00339 -0.01004 2.07597 A4 2.11106 0.00314 0.01684 0.02050 0.01822 2.12928 A5 1.89522 0.00782 0.02495 0.12391 0.11800 2.01322 A6 1.92095 0.00825 0.05118 0.08828 0.10996 2.03091 A7 2.06015 -0.00952 -0.03481 -0.00330 -0.03190 2.02826 A8 1.88355 0.00420 0.01299 0.02155 0.03275 1.91629 A9 1.87224 0.00193 0.00147 -0.00678 -0.00784 1.86440 A10 1.89513 0.00541 0.02480 0.01724 0.04104 1.93617 A11 1.88526 0.00164 0.01474 -0.02419 -0.01255 1.87271 A12 1.85784 -0.00340 -0.01954 -0.00539 -0.02401 1.83382 A13 2.05542 -0.01136 -0.03963 -0.00916 -0.04158 2.01384 A14 1.89715 0.00609 0.02686 0.01648 0.04264 1.93979 A15 1.88575 0.00184 0.01524 -0.02200 -0.00993 1.87582 A16 1.88028 0.00359 0.00966 0.01357 0.02167 1.90195 A17 1.87857 0.00389 0.00792 0.00621 0.01140 1.88997 A18 1.85736 -0.00365 -0.02002 -0.00511 -0.02442 1.83294 A19 2.11203 0.00362 0.01789 0.02105 0.02059 2.13261 A20 1.92013 0.00774 0.05034 0.08613 0.10803 2.02816 A21 1.89465 0.00782 0.02436 0.12328 0.11666 2.01131 A22 2.11708 0.00824 0.02312 -0.01422 0.01339 2.13047 A23 2.08246 -0.00643 -0.01231 -0.00627 -0.02296 2.05950 A24 2.06148 -0.00078 -0.00541 0.03194 0.02292 2.08440 D1 -0.04535 -0.01006 -0.04681 -0.11543 -0.16702 -0.21237 D2 2.19896 0.01309 0.06338 0.16206 0.22575 2.42471 D3 2.86965 -0.00422 -0.02285 -0.02231 -0.04648 2.82317 D4 -1.16923 0.01893 0.08733 0.25518 0.34628 -0.82295 D5 0.01448 0.00329 0.01450 0.04095 0.05625 0.07074 D6 -2.89818 -0.00180 -0.01059 -0.02149 -0.02941 -2.92759 D7 -2.89787 -0.00330 -0.01082 -0.05735 -0.06809 -2.96595 D8 0.47266 -0.00839 -0.03592 -0.11979 -0.15375 0.31891 D9 0.03421 0.00729 0.03589 0.08488 0.12222 0.15643 D10 2.18938 0.01114 0.05525 0.12414 0.18191 2.37129 D11 -2.09821 0.01021 0.03971 0.12504 0.16591 -1.93230 D12 -2.19866 -0.01592 -0.06263 -0.21132 -0.27723 -2.47588 D13 -0.04349 -0.01207 -0.04327 -0.17205 -0.21753 -0.26103 D14 1.95210 -0.01300 -0.05881 -0.17115 -0.23353 1.71857 D15 0.00584 0.00131 0.00535 0.01597 0.02106 0.02691 D16 2.14895 0.00289 0.01242 0.04143 0.05446 2.20341 D17 -2.12545 0.00271 0.01033 0.03239 0.04228 -2.08317 D18 -2.14351 -0.00188 -0.00808 -0.02559 -0.03452 -2.17802 D19 -0.00040 -0.00031 -0.00101 -0.00013 -0.00112 -0.00152 D20 2.00839 -0.00048 -0.00311 -0.00917 -0.01330 1.99508 D21 2.13164 -0.00153 -0.00523 -0.01550 -0.02051 2.11114 D22 -2.00844 0.00004 0.00184 0.00996 0.01289 -1.99555 D23 0.00035 -0.00013 -0.00025 0.00092 0.00071 0.00106 D24 -0.03600 -0.00774 -0.03693 -0.08883 -0.12680 -0.16280 D25 2.19607 0.01538 0.06079 0.20464 0.26994 2.46602 D26 -2.18764 -0.01068 -0.05270 -0.11571 -0.17120 -2.35885 D27 0.04443 0.01244 0.04502 0.17776 0.22554 0.26997 D28 2.09896 -0.01014 -0.03817 -0.11956 -0.15938 1.93958 D29 -1.95215 0.01298 0.05956 0.17391 0.23736 -1.71478 D30 0.02705 0.00612 0.02825 0.06314 0.09687 0.12392 D31 2.94238 0.01041 0.05199 0.12009 0.17788 3.12026 D32 -2.21635 -0.01672 -0.08102 -0.21101 -0.29310 -2.50944 D33 0.69898 -0.01242 -0.05728 -0.15406 -0.21208 0.48690 Item Value Threshold Converged? Maximum Force 0.047565 0.000450 NO RMS Force 0.012356 0.000300 NO Maximum Displacement 0.401916 0.001800 NO RMS Displacement 0.097693 0.001200 NO Predicted change in Energy=-4.633356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712017 2.011336 -0.002193 2 6 0 -0.366092 1.976369 0.122190 3 6 0 0.473003 3.221442 0.050992 4 6 0 -0.294907 4.562549 0.043256 5 6 0 -1.788280 4.449565 0.144704 6 6 0 -2.426505 3.266887 0.051283 7 1 0 -2.260927 1.102707 -0.242732 8 1 0 0.029163 1.154890 0.740322 9 1 0 1.239846 3.206425 0.859250 10 1 0 0.072500 5.240602 0.847262 11 1 0 -2.292644 5.207966 0.765005 12 1 0 -3.510584 3.234459 0.151346 13 1 0 -0.047171 5.085302 -0.911769 14 1 0 1.053519 3.165824 -0.900961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352112 0.000000 3 C 2.498299 1.503116 0.000000 4 C 2.918724 2.588363 1.545417 0.000000 5 C 2.443840 2.853038 2.574970 1.501073 0.000000 6 C 1.445601 2.432235 2.899864 2.494496 1.347140 7 H 1.088471 2.118219 3.471266 3.989677 3.402199 8 H 2.077628 1.101427 2.223242 3.493288 3.809560 9 H 3.299062 2.152982 1.114250 2.204627 3.350450 10 H 3.786057 3.372434 2.207138 1.114078 2.140520 11 H 3.338287 3.816809 3.479209 2.220008 1.101965 12 H 2.180470 3.386956 3.984873 3.480817 2.107809 13 H 3.612244 3.291846 2.161357 1.116565 2.133485 14 H 3.128708 2.115877 1.116381 2.158851 3.288956 6 7 8 9 10 6 C 0.000000 7 H 2.190328 0.000000 8 H 3.311437 2.492716 0.000000 9 H 3.754809 4.230296 2.385098 0.000000 10 H 3.282401 4.873924 4.087341 2.345360 0.000000 11 H 2.072463 4.227256 4.671062 4.061222 2.366798 12 H 1.089170 2.502260 4.147447 4.802968 4.165021 13 H 3.145685 4.605366 4.264196 2.884978 1.769924 14 H 3.609370 3.959201 2.790514 1.770511 2.885028 11 12 13 14 11 H 0.000000 12 H 2.398893 0.000000 13 H 2.805132 4.068300 0.000000 14 H 4.259412 4.684346 2.212698 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335737 -0.623004 -0.072164 2 6 0 -0.245974 -1.412125 0.061671 3 6 0 1.150558 -0.862871 -0.024207 4 6 0 1.277485 0.676936 -0.058822 5 6 0 -0.016748 1.431560 0.034569 6 6 0 -1.213025 0.817101 -0.043832 7 1 0 -2.303716 -1.064793 -0.301525 8 1 0 -0.383317 -2.302246 0.695676 9 1 0 1.777003 -1.295790 0.789243 10 1 0 1.967392 1.041234 0.736467 11 1 0 -0.000394 2.352750 0.639109 12 1 0 -2.124352 1.406212 0.049571 13 1 0 1.774186 0.950919 -1.020560 14 1 0 1.593843 -1.253866 -0.971269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0892754 4.9336951 2.6182221 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6636906640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.000123 -0.002230 0.031394 Ang= -3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607371124150E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0031 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 0.007151836 -0.006209593 -0.025611229 2 6 -0.009645443 0.012247238 0.037259785 3 6 0.003304193 -0.006144829 -0.002616692 4 6 -0.003844685 0.006040690 -0.006256369 5 6 0.007221876 -0.011540504 0.035623282 6 6 -0.006006081 0.007231200 -0.007233201 7 1 -0.004034032 -0.000535293 0.010669918 8 1 0.010135057 -0.004786717 -0.021585936 9 1 -0.003698088 0.001592204 -0.001701504 10 1 0.000251412 -0.003803850 -0.001601327 11 1 0.001272952 0.010232757 -0.019637958 12 1 -0.000931704 -0.003458083 -0.000786307 13 1 -0.001314804 0.000062407 0.001960563 14 1 0.000137510 -0.000927626 0.001516976 ------------------------------------------------------------------- Cartesian Forces: Max 0.037259785 RMS 0.011328762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010448907 RMS 0.004131383 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.03D-02 DEPred=-4.63D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0384D+00 Trust test= 1.09D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02015 0.02153 0.02159 0.02186 0.02206 Eigenvalues --- 0.02545 0.02977 0.04533 0.04771 0.06600 Eigenvalues --- 0.06850 0.10309 0.10579 0.10761 0.12778 Eigenvalues --- 0.14492 0.14578 0.15729 0.15932 0.21893 Eigenvalues --- 0.21962 0.22123 0.33700 0.33731 0.37117 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37848 Eigenvalues --- 0.41863 0.42463 0.44385 0.46373 0.46671 Eigenvalues --- 0.58606 RFO step: Lambda=-2.00811943D-02 EMin= 2.01455179D-02 Quartic linear search produced a step of 0.64661. Iteration 1 RMS(Cart)= 0.06280860 RMS(Int)= 0.03738588 Iteration 2 RMS(Cart)= 0.02687698 RMS(Int)= 0.01173439 Iteration 3 RMS(Cart)= 0.00116197 RMS(Int)= 0.01165380 Iteration 4 RMS(Cart)= 0.00000841 RMS(Int)= 0.01165379 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01165379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55512 0.00165 -0.04545 0.04227 -0.00287 2.55226 R2 2.73179 0.00662 0.02836 -0.00074 0.02785 2.75964 R3 2.05691 0.00012 -0.00971 0.00829 -0.00142 2.05549 R4 2.84048 -0.00488 0.05170 -0.05433 -0.00305 2.83742 R5 2.08140 -0.00491 0.01878 -0.03311 -0.01432 2.06707 R6 2.92041 -0.00072 0.06902 -0.05349 0.01520 2.93561 R7 2.10563 -0.00380 0.02413 -0.03234 -0.00821 2.09742 R8 2.10965 -0.00118 0.02631 -0.02390 0.00241 2.11207 R9 2.83662 -0.00463 0.05053 -0.05179 -0.00107 2.83555 R10 2.10530 -0.00339 0.02413 -0.03075 -0.00662 2.09868 R11 2.11000 -0.00194 0.02627 -0.02681 -0.00055 2.10946 R12 2.54573 0.00373 -0.04851 0.05196 0.00355 2.54927 R13 2.08241 -0.00459 0.01949 -0.03248 -0.01300 2.06942 R14 2.05823 0.00096 -0.00871 0.01101 0.00230 2.06053 A1 2.10720 -0.00117 -0.00147 -0.01172 -0.00592 2.10128 A2 2.09524 0.00380 0.01931 0.02460 0.03281 2.12804 A3 2.07597 -0.00225 -0.00649 -0.00601 -0.02308 2.05289 A4 2.12928 -0.00015 0.01178 0.00550 -0.00902 2.12026 A5 2.01322 0.00776 0.07630 0.07000 0.10544 2.11866 A6 2.03091 -0.00286 0.07110 -0.02059 0.00698 2.03788 A7 2.02826 0.00145 -0.02062 0.00994 -0.00246 2.02579 A8 1.91629 0.00044 0.02117 0.00059 0.01888 1.93518 A9 1.86440 -0.00110 -0.00507 -0.00930 -0.01759 1.84681 A10 1.93617 -0.00017 0.02653 -0.00877 0.01248 1.94865 A11 1.87271 -0.00123 -0.00811 -0.00455 -0.01272 1.85999 A12 1.83382 0.00042 -0.01553 0.01240 -0.00171 1.83211 A13 2.01384 0.00148 -0.02688 0.01663 -0.00139 2.01245 A14 1.93979 -0.00052 0.02757 -0.01556 0.00763 1.94742 A15 1.87582 -0.00107 -0.00642 -0.00287 -0.01007 1.86575 A16 1.90195 0.00047 0.01401 0.00536 0.01649 1.91844 A17 1.88997 -0.00097 0.00737 -0.01740 -0.01313 1.87684 A18 1.83294 0.00048 -0.01579 0.01338 -0.00116 1.83178 A19 2.13261 -0.00044 0.01331 0.00436 -0.00846 2.12416 A20 2.02816 -0.00285 0.06985 -0.02123 0.00725 2.03541 A21 2.01131 0.00784 0.07543 0.06849 0.10468 2.11599 A22 2.13047 -0.00198 0.00866 -0.02508 -0.00626 2.12421 A23 2.05950 -0.00221 -0.01485 -0.00327 -0.02464 2.03485 A24 2.08440 0.00427 0.01482 0.02733 0.03595 2.12035 D1 -0.21237 -0.00311 -0.10800 0.00157 -0.10947 -0.32184 D2 2.42471 0.00636 0.14597 0.11394 0.26995 2.69466 D3 2.82317 0.00098 -0.03006 0.07716 0.04524 2.86841 D4 -0.82295 0.01045 0.22391 0.18952 0.42466 -0.39828 D5 0.07074 0.00075 0.03637 -0.00553 0.03139 0.10213 D6 -2.92759 -0.00024 -0.01902 0.00044 -0.01987 -2.94746 D7 -2.96595 -0.00365 -0.04403 -0.08214 -0.12011 -3.08607 D8 0.31891 -0.00465 -0.09941 -0.07616 -0.17138 0.14753 D9 0.15643 0.00267 0.07903 0.00301 0.08385 0.24028 D10 2.37129 0.00402 0.11762 -0.00046 0.11642 2.48771 D11 -1.93230 0.00415 0.10728 0.00945 0.11414 -1.81816 D12 -2.47588 -0.00975 -0.17926 -0.13484 -0.30586 -2.78174 D13 -0.26103 -0.00840 -0.14066 -0.13831 -0.27328 -0.53431 D14 1.71857 -0.00827 -0.15100 -0.12840 -0.27557 1.44300 D15 0.02691 0.00045 0.01362 -0.00034 0.01308 0.03999 D16 2.20341 0.00183 0.03521 0.00711 0.04121 2.24462 D17 -2.08317 0.00153 0.02734 0.01332 0.03804 -2.04514 D18 -2.17802 -0.00123 -0.02232 -0.00164 -0.02285 -2.20087 D19 -0.00152 0.00015 -0.00073 0.00581 0.00529 0.00376 D20 1.99508 -0.00016 -0.00860 0.01201 0.00211 1.99719 D21 2.11114 -0.00095 -0.01326 -0.00932 -0.01999 2.09115 D22 -1.99555 0.00043 0.00833 -0.00187 0.00814 -1.98741 D23 0.00106 0.00012 0.00046 0.00433 0.00497 0.00602 D24 -0.16280 -0.00279 -0.08199 -0.00450 -0.08782 -0.25063 D25 2.46602 0.00917 0.17455 0.12526 0.29404 2.76006 D26 -2.35885 -0.00361 -0.11070 -0.00076 -0.11113 -2.46997 D27 0.26997 0.00834 0.14584 0.12900 0.27074 0.54071 D28 1.93958 -0.00390 -0.10306 -0.01015 -0.11121 1.82837 D29 -1.71478 0.00805 0.15348 0.11961 0.27066 -1.44413 D30 0.12392 0.00212 0.06263 0.00402 0.07064 0.19456 D31 3.12026 0.00261 0.11502 -0.00454 0.11940 -3.04352 D32 -2.50944 -0.00686 -0.18952 -0.10056 -0.30067 -2.81012 D33 0.48690 -0.00637 -0.13713 -0.10912 -0.25191 0.23498 Item Value Threshold Converged? Maximum Force 0.010449 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.366563 0.001800 NO RMS Displacement 0.083297 0.001200 NO Predicted change in Energy=-1.820993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704537 2.009630 -0.003217 2 6 0 -0.369189 1.974555 0.196089 3 6 0 0.470689 3.215544 0.100949 4 6 0 -0.301369 4.563550 0.094431 5 6 0 -1.790635 4.450402 0.238670 6 6 0 -2.430977 3.273757 0.079552 7 1 0 -2.282990 1.106516 -0.184631 8 1 0 0.130946 1.066983 0.546345 9 1 0 1.275289 3.208184 0.865445 10 1 0 0.099876 5.267740 0.853704 11 1 0 -2.317266 5.338858 0.602705 12 1 0 -3.519437 3.211003 0.095549 13 1 0 -0.094731 5.051103 -0.888251 14 1 0 1.003237 3.148499 -0.879386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350595 0.000000 3 C 2.489315 1.501500 0.000000 4 C 2.915634 2.591877 1.553459 0.000000 5 C 2.454239 2.855195 2.580198 1.500506 0.000000 6 C 1.460337 2.439770 2.902328 2.489782 1.349017 7 H 1.087719 2.135667 3.480273 3.994468 3.406342 8 H 2.135322 1.093847 2.220387 3.552056 3.903160 9 H 3.327231 2.161986 1.109905 2.217505 3.366874 10 H 3.821714 3.390803 2.217126 1.110575 2.149497 11 H 3.438945 3.908821 3.540185 2.218848 1.095088 12 H 2.178741 3.385701 3.990132 3.490751 2.131982 13 H 3.553212 3.273571 2.160438 1.116276 2.122942 14 H 3.065409 2.101985 1.117658 2.157008 3.278829 6 7 8 9 10 6 C 0.000000 7 H 2.188293 0.000000 8 H 3.413384 2.522494 0.000000 9 H 3.789239 4.263920 2.448691 0.000000 10 H 3.313682 4.906319 4.212101 2.371393 0.000000 11 H 2.133369 4.305089 4.924006 4.185123 2.431179 12 H 1.090385 2.456861 4.257385 4.856145 4.231358 13 H 3.090897 4.565449 4.240543 2.889421 1.766129 14 H 3.567782 3.930860 2.669514 1.766920 2.882854 11 12 13 14 11 H 0.000000 12 H 2.496035 0.000000 13 H 2.691731 4.010292 0.000000 14 H 4.244998 4.626984 2.196706 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366297 -0.549228 -0.086696 2 6 0 -0.331028 -1.394216 0.109058 3 6 0 1.092235 -0.933995 -0.021409 4 6 0 1.311716 0.603377 -0.060781 5 6 0 0.070408 1.432562 0.091289 6 6 0 -1.160717 0.895633 -0.034760 7 1 0 -2.380924 -0.908971 -0.242421 8 1 0 -0.487825 -2.410726 0.481377 9 1 0 1.736572 -1.420235 0.740359 10 1 0 2.075169 0.926043 0.678409 11 1 0 0.207953 2.463640 0.433601 12 1 0 -2.057372 1.515712 -0.013531 13 1 0 1.755897 0.842353 -1.056605 14 1 0 1.452631 -1.332617 -1.001396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0272358 4.9639702 2.6013584 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4766262348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 -0.000626 -0.004107 0.030008 Ang= -3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402841718687E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0021 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 0.007543250 -0.000105030 -0.002625849 2 6 -0.008689740 0.004839901 0.009168704 3 6 0.000390399 0.000390484 -0.001576891 4 6 0.000163737 -0.000806570 -0.001441503 5 6 -0.000299369 -0.009516834 0.009220657 6 6 0.000671035 0.006505041 -0.002963858 7 1 -0.000923709 0.000248556 0.005276828 8 1 0.001503050 0.001738957 -0.010779286 9 1 -0.004161256 0.001767528 0.000329476 10 1 0.000241043 -0.004156845 0.000036197 11 1 0.002346945 -0.000675894 -0.008793621 12 1 0.001098784 -0.000394558 0.000843403 13 1 -0.001087069 0.000858587 0.001672112 14 1 0.001202901 -0.000693323 0.001633631 ------------------------------------------------------------------- Cartesian Forces: Max 0.010779286 RMS 0.004260526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007547779 RMS 0.002410238 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.05D-02 DEPred=-1.82D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0918D+00 Trust test= 1.12D+00 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01550 0.02153 0.02160 0.02167 0.02175 Eigenvalues --- 0.02216 0.02955 0.04568 0.04740 0.06632 Eigenvalues --- 0.06884 0.10248 0.10573 0.10912 0.12943 Eigenvalues --- 0.15631 0.15862 0.15944 0.15974 0.21559 Eigenvalues --- 0.21814 0.21924 0.33705 0.33745 0.37102 Eigenvalues --- 0.37230 0.37230 0.37231 0.37244 0.37787 Eigenvalues --- 0.41989 0.42341 0.44330 0.46238 0.46958 Eigenvalues --- 0.59040 RFO step: Lambda=-4.34890844D-03 EMin= 1.54972578D-02 Quartic linear search produced a step of 0.46179. Iteration 1 RMS(Cart)= 0.06181473 RMS(Int)= 0.01095105 Iteration 2 RMS(Cart)= 0.00693266 RMS(Int)= 0.00491899 Iteration 3 RMS(Cart)= 0.00009452 RMS(Int)= 0.00491777 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00491777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55226 -0.00693 -0.00132 -0.02166 -0.02294 2.52931 R2 2.75964 -0.00169 0.01286 -0.00839 0.00436 2.76400 R3 2.05549 -0.00060 -0.00066 -0.00278 -0.00343 2.05206 R4 2.83742 -0.00389 -0.00141 -0.00051 -0.00196 2.83547 R5 2.06707 -0.00421 -0.00661 -0.00941 -0.01602 2.05105 R6 2.93561 -0.00705 0.00702 -0.01082 -0.00373 2.93189 R7 2.09742 -0.00280 -0.00379 -0.00416 -0.00796 2.08946 R8 2.11207 -0.00082 0.00111 0.00069 0.00180 2.11387 R9 2.83555 -0.00348 -0.00049 -0.00040 -0.00076 2.83478 R10 2.09868 -0.00252 -0.00306 -0.00355 -0.00661 2.09207 R11 2.10946 -0.00130 -0.00025 -0.00033 -0.00058 2.10887 R12 2.54927 -0.00755 0.00164 -0.02623 -0.02470 2.52458 R13 2.06942 -0.00460 -0.00600 -0.01126 -0.01726 2.05215 R14 2.06053 -0.00106 0.00106 -0.00574 -0.00468 2.05585 A1 2.10128 -0.00042 -0.00273 0.00553 0.00599 2.10726 A2 2.12804 0.00083 0.01515 -0.00422 0.00601 2.13405 A3 2.05289 -0.00044 -0.01066 -0.00088 -0.01581 2.03708 A4 2.12026 0.00231 -0.00417 0.02336 0.00939 2.12965 A5 2.11866 0.00077 0.04869 -0.01005 0.02183 2.14049 A6 2.03788 -0.00281 0.00322 -0.01340 -0.02609 2.01180 A7 2.02579 -0.00159 -0.00114 -0.00906 -0.00677 2.01902 A8 1.93518 0.00090 0.00872 -0.00434 0.00313 1.93831 A9 1.84681 0.00069 -0.00812 0.01437 0.00517 1.85198 A10 1.94865 -0.00045 0.00577 -0.01414 -0.01153 1.93713 A11 1.85999 0.00048 -0.00587 0.01227 0.00754 1.86754 A12 1.83211 0.00021 -0.00079 0.00528 0.00496 1.83707 A13 2.01245 -0.00024 -0.00064 -0.00226 0.00052 2.01297 A14 1.94742 -0.00128 0.00352 -0.01581 -0.01502 1.93240 A15 1.86575 0.00059 -0.00465 0.01164 0.00775 1.87350 A16 1.91844 0.00105 0.00762 0.00476 0.01121 1.92965 A17 1.87684 -0.00050 -0.00606 -0.00245 -0.00952 1.86732 A18 1.83178 0.00046 -0.00054 0.00571 0.00565 1.83743 A19 2.12416 0.00245 -0.00391 0.02054 0.00687 2.13103 A20 2.03541 -0.00269 0.00335 -0.01038 -0.02213 2.01328 A21 2.11599 0.00051 0.04834 -0.01044 0.02228 2.13827 A22 2.12421 -0.00218 -0.00289 -0.00659 -0.00501 2.11920 A23 2.03485 0.00082 -0.01138 0.00742 -0.00634 2.02851 A24 2.12035 0.00131 0.01660 -0.00401 0.01016 2.13051 D1 -0.32184 0.00102 -0.05055 0.10140 0.05051 -0.27133 D2 2.69466 0.00354 0.12466 0.09956 0.23177 2.92643 D3 2.86841 0.00185 0.02089 0.09088 0.11035 2.97875 D4 -0.39828 0.00437 0.19611 0.08904 0.29161 -0.10667 D5 0.10213 -0.00115 0.01450 -0.06004 -0.04541 0.05672 D6 -2.94746 -0.00048 -0.00918 -0.02118 -0.03258 -2.98004 D7 -3.08607 -0.00191 -0.05547 -0.05007 -0.10148 3.09564 D8 0.14753 -0.00124 -0.07914 -0.01121 -0.08866 0.05887 D9 0.24028 -0.00036 0.03872 -0.06361 -0.02433 0.21595 D10 2.48771 -0.00157 0.05376 -0.09573 -0.04361 2.44410 D11 -1.81816 -0.00053 0.05271 -0.08387 -0.03348 -1.85165 D12 -2.78174 -0.00300 -0.14124 -0.06192 -0.19620 -2.97794 D13 -0.53431 -0.00421 -0.12620 -0.09404 -0.21548 -0.74979 D14 1.44300 -0.00317 -0.12725 -0.08219 -0.20535 1.23765 D15 0.03999 -0.00038 0.00604 -0.01452 -0.00854 0.03144 D16 2.24462 -0.00025 0.01903 -0.02369 -0.00573 2.23889 D17 -2.04514 -0.00001 0.01756 -0.01834 -0.00235 -2.04748 D18 -2.20087 0.00019 -0.01055 0.01305 0.00357 -2.19730 D19 0.00376 0.00032 0.00244 0.00388 0.00639 0.01015 D20 1.99719 0.00055 0.00097 0.00923 0.00977 2.00697 D21 2.09115 -0.00010 -0.00923 0.00692 -0.00073 2.09042 D22 -1.98741 0.00003 0.00376 -0.00225 0.00209 -1.98532 D23 0.00602 0.00026 0.00229 0.00310 0.00547 0.01149 D24 -0.25063 0.00030 -0.04056 0.05520 0.01411 -0.23652 D25 2.76006 0.00268 0.13578 0.05191 0.18189 2.94195 D26 -2.46997 0.00134 -0.05132 0.07462 0.02460 -2.44537 D27 0.54071 0.00373 0.12502 0.07133 0.19239 0.73310 D28 1.82837 0.00054 -0.05136 0.06681 0.01745 1.84582 D29 -1.44413 0.00292 0.12499 0.06352 0.18523 -1.25889 D30 0.19456 0.00021 0.03262 -0.02224 0.01121 0.20577 D31 -3.04352 -0.00052 0.05514 -0.06241 -0.00330 -3.04682 D32 -2.81012 -0.00205 -0.13885 -0.01895 -0.16523 -2.97534 D33 0.23498 -0.00279 -0.11633 -0.05913 -0.17973 0.05526 Item Value Threshold Converged? Maximum Force 0.007548 0.000450 NO RMS Force 0.002410 0.000300 NO Maximum Displacement 0.360068 0.001800 NO RMS Displacement 0.065994 0.001200 NO Predicted change in Energy=-4.458978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702648 2.011364 0.028594 2 6 0 -0.375583 1.976921 0.199390 3 6 0 0.469551 3.213983 0.116808 4 6 0 -0.304468 4.558597 0.121216 5 6 0 -1.794396 4.441166 0.250191 6 6 0 -2.431464 3.278079 0.088535 7 1 0 -2.299419 1.108513 -0.060336 8 1 0 0.170731 1.052206 0.355805 9 1 0 1.258459 3.208589 0.891506 10 1 0 0.100072 5.240852 0.893546 11 1 0 -2.318766 5.371369 0.447807 12 1 0 -3.517098 3.208189 0.096240 13 1 0 -0.100266 5.063199 -0.852983 14 1 0 1.014201 3.153296 -0.858366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338454 0.000000 3 C 2.484457 1.500465 0.000000 4 C 2.907212 2.583838 1.551487 0.000000 5 C 2.441610 2.843961 2.578610 1.500103 0.000000 6 C 1.462646 2.435559 2.901861 2.482923 1.335949 7 H 1.085903 2.126673 3.483043 3.989470 3.384975 8 H 2.129929 1.085367 2.195380 3.546212 3.918919 9 H 3.308493 2.160122 1.105695 2.204226 3.354170 10 H 3.798360 3.370659 2.201825 1.107077 2.154627 11 H 3.441653 3.919177 3.540987 2.196510 1.085953 12 H 2.174671 3.375763 3.986706 3.484998 2.124060 13 H 3.557880 3.272369 2.164437 1.115968 2.115182 14 H 3.077658 2.105755 1.118611 2.161791 3.282640 6 7 8 9 10 6 C 0.000000 7 H 2.178673 0.000000 8 H 3.434729 2.505591 0.000000 9 H 3.776920 4.239673 2.473887 0.000000 10 H 3.302907 4.872749 4.223613 2.339221 0.000000 11 H 2.126885 4.293079 4.986103 4.203692 2.463026 12 H 1.087908 2.432262 4.279686 4.841321 4.225084 13 H 3.083439 4.593921 4.197936 2.885993 1.766935 14 H 3.575584 3.974679 2.569092 1.767703 2.874494 11 12 13 14 11 H 0.000000 12 H 2.497788 0.000000 13 H 2.590129 4.002103 0.000000 14 H 4.211248 4.631086 2.211288 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312545 -0.657607 -0.067822 2 6 0 -0.219299 -1.411348 0.099952 3 6 0 1.164455 -0.842901 -0.016184 4 6 0 1.255077 0.705698 -0.043389 5 6 0 -0.052761 1.427723 0.092803 6 6 0 -1.225964 0.802162 -0.037682 7 1 0 -2.308127 -1.086380 -0.132273 8 1 0 -0.267325 -2.480932 0.278017 9 1 0 1.833560 -1.265278 0.756123 10 1 0 1.980045 1.068903 0.710351 11 1 0 0.022366 2.496740 0.268455 12 1 0 -2.171719 1.339687 -0.025085 13 1 0 1.686776 0.996390 -1.030567 14 1 0 1.570642 -1.211493 -0.991090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0475324 5.0055384 2.6074718 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7113607401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999175 -0.000483 0.000488 -0.040600 Ang= -4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.350867670587E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004670667 -0.000445464 0.003598824 2 6 0.004880653 0.003494387 -0.002653926 3 6 -0.000332771 0.003098741 -0.002995609 4 6 0.002514929 -0.002403168 -0.001209887 5 6 0.006369565 0.004742807 -0.001700055 6 6 -0.005508130 -0.006444508 0.001442736 7 1 -0.000762880 -0.001046927 0.000948383 8 1 0.000710055 -0.001233536 -0.002111338 9 1 -0.002218490 0.000615817 0.001583809 10 1 -0.000386368 -0.002116045 0.001066252 11 1 -0.000492804 0.001106518 -0.001380820 12 1 -0.000734175 0.000106793 -0.000315321 13 1 -0.000272678 0.000929451 0.001498782 14 1 0.000903760 -0.000404865 0.002228170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444508 RMS 0.002609447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007809967 RMS 0.001630286 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.20D-03 DEPred=-4.46D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 2.4000D+00 2.0709D+00 Trust test= 1.17D+00 RLast= 6.90D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01000 0.02153 0.02159 0.02165 0.02187 Eigenvalues --- 0.02246 0.03286 0.04657 0.04765 0.06639 Eigenvalues --- 0.06891 0.10241 0.10544 0.10828 0.12915 Eigenvalues --- 0.15693 0.15888 0.15987 0.16030 0.21616 Eigenvalues --- 0.21709 0.21878 0.33721 0.33779 0.37189 Eigenvalues --- 0.37229 0.37230 0.37230 0.37379 0.37946 Eigenvalues --- 0.42074 0.43780 0.44544 0.46354 0.46991 Eigenvalues --- 0.61782 RFO step: Lambda=-2.21295115D-03 EMin= 1.00010124D-02 Quartic linear search produced a step of 0.26013. Iteration 1 RMS(Cart)= 0.04926103 RMS(Int)= 0.00149744 Iteration 2 RMS(Cart)= 0.00181504 RMS(Int)= 0.00043407 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00043407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52931 0.00541 -0.00597 0.01479 0.00866 2.53797 R2 2.76400 0.00005 0.00114 0.00167 0.00273 2.76673 R3 2.05206 0.00121 -0.00089 0.00428 0.00338 2.05544 R4 2.83547 -0.00030 -0.00051 0.00145 0.00084 2.83630 R5 2.05105 0.00110 -0.00417 0.00507 0.00090 2.05195 R6 2.93189 -0.00436 -0.00097 -0.00875 -0.00965 2.92224 R7 2.08946 -0.00048 -0.00207 -0.00012 -0.00218 2.08728 R8 2.11387 -0.00148 0.00047 -0.00382 -0.00335 2.11052 R9 2.83478 -0.00025 -0.00020 0.00159 0.00156 2.83634 R10 2.09207 -0.00070 -0.00172 -0.00092 -0.00264 2.08943 R11 2.10887 -0.00094 -0.00015 -0.00192 -0.00207 2.10680 R12 2.52458 0.00781 -0.00642 0.02098 0.01463 2.53921 R13 2.05215 0.00093 -0.00449 0.00455 0.00006 2.05221 R14 2.05585 0.00072 -0.00122 0.00253 0.00131 2.05716 A1 2.10726 -0.00142 0.00156 0.00008 0.00089 2.10815 A2 2.13405 0.00072 0.00156 0.00065 0.00232 2.13637 A3 2.03708 0.00077 -0.00411 0.00205 -0.00189 2.03519 A4 2.12965 0.00219 0.00244 0.01562 0.01626 2.14591 A5 2.14049 -0.00114 0.00568 -0.00950 -0.00477 2.13573 A6 2.01180 -0.00100 -0.00679 -0.00490 -0.01252 1.99927 A7 2.01902 0.00022 -0.00176 0.00126 -0.00114 2.01788 A8 1.93831 -0.00058 0.00081 -0.01181 -0.01101 1.92729 A9 1.85198 0.00048 0.00135 0.01107 0.01253 1.86452 A10 1.93713 -0.00053 -0.00300 -0.00972 -0.01279 1.92434 A11 1.86754 0.00030 0.00196 0.00882 0.01099 1.87852 A12 1.83707 0.00022 0.00129 0.00280 0.00412 1.84119 A13 2.01297 0.00069 0.00014 0.00371 0.00361 2.01658 A14 1.93240 -0.00063 -0.00391 -0.00764 -0.01159 1.92081 A15 1.87350 0.00021 0.00202 0.00639 0.00855 1.88206 A16 1.92965 -0.00052 0.00292 -0.00838 -0.00540 1.92425 A17 1.86732 -0.00004 -0.00248 0.00409 0.00159 1.86890 A18 1.83743 0.00032 0.00147 0.00289 0.00439 1.84182 A19 2.13103 0.00180 0.00179 0.01311 0.01352 2.14454 A20 2.01328 -0.00101 -0.00576 -0.00566 -0.01247 2.00081 A21 2.13827 -0.00076 0.00580 -0.00685 -0.00217 2.13609 A22 2.11920 -0.00280 -0.00130 -0.00654 -0.00830 2.11090 A23 2.02851 0.00161 -0.00165 0.00632 0.00475 2.03326 A24 2.13051 0.00121 0.00264 0.00295 0.00568 2.13618 D1 -0.27133 0.00207 0.01314 0.08274 0.09592 -0.17541 D2 2.92643 0.00103 0.06029 0.05530 0.11622 3.04264 D3 2.97875 0.00128 0.02870 0.05130 0.07998 3.05873 D4 -0.10667 0.00024 0.07586 0.02386 0.10027 -0.00640 D5 0.05672 -0.00079 -0.01181 -0.02325 -0.03487 0.02185 D6 -2.98004 -0.00112 -0.00848 -0.05214 -0.06065 -3.04069 D7 3.09564 -0.00003 -0.02640 0.00643 -0.01958 3.07606 D8 0.05887 -0.00036 -0.02306 -0.02246 -0.04535 0.01352 D9 0.21595 -0.00125 -0.00633 -0.06510 -0.07154 0.14441 D10 2.44410 -0.00234 -0.01135 -0.08833 -0.09997 2.34413 D11 -1.85165 -0.00209 -0.00871 -0.08471 -0.09368 -1.94533 D12 -2.97794 -0.00030 -0.05104 -0.03975 -0.09023 -3.06817 D13 -0.74979 -0.00139 -0.05605 -0.06298 -0.11866 -0.86845 D14 1.23765 -0.00114 -0.05342 -0.05936 -0.11238 1.12528 D15 0.03144 -0.00023 -0.00222 -0.00502 -0.00731 0.02413 D16 2.23889 -0.00094 -0.00149 -0.02016 -0.02175 2.21714 D17 -2.04748 -0.00076 -0.00061 -0.01710 -0.01782 -2.06530 D18 -2.19730 0.00088 0.00093 0.01923 0.02019 -2.17710 D19 0.01015 0.00017 0.00166 0.00410 0.00576 0.01591 D20 2.00697 0.00035 0.00254 0.00716 0.00969 2.01666 D21 2.09042 0.00072 -0.00019 0.01593 0.01578 2.10619 D22 -1.98532 0.00002 0.00054 0.00079 0.00134 -1.98398 D23 0.01149 0.00019 0.00142 0.00386 0.00527 0.01677 D24 -0.23652 0.00133 0.00367 0.06132 0.06503 -0.17149 D25 2.94195 0.00039 0.04732 0.04330 0.09021 3.03216 D26 -2.44537 0.00208 0.00640 0.07607 0.08263 -2.36274 D27 0.73310 0.00114 0.05005 0.05805 0.10781 0.84091 D28 1.84582 0.00199 0.00454 0.07462 0.07930 1.92513 D29 -1.25889 0.00105 0.04819 0.05661 0.10448 -1.15441 D30 0.20577 -0.00133 0.00291 -0.05222 -0.04909 0.15668 D31 -3.04682 -0.00098 -0.00086 -0.02148 -0.02189 -3.06871 D32 -2.97534 -0.00033 -0.04298 -0.03285 -0.07637 -3.05172 D33 0.05526 0.00003 -0.04675 -0.00210 -0.04918 0.00608 Item Value Threshold Converged? Maximum Force 0.007810 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.234276 0.001800 NO RMS Displacement 0.049118 0.001200 NO Predicted change in Energy=-1.468841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712814 2.004132 0.066422 2 6 0 -0.373996 1.979184 0.169844 3 6 0 0.472414 3.217371 0.113229 4 6 0 -0.300424 4.556711 0.126797 5 6 0 -1.793522 4.441320 0.227444 6 6 0 -2.444268 3.271695 0.109068 7 1 0 -2.311867 1.096889 0.032922 8 1 0 0.187077 1.051601 0.231832 9 1 0 1.228983 3.204251 0.917865 10 1 0 0.087891 5.210412 0.929551 11 1 0 -2.313920 5.387412 0.343441 12 1 0 -3.530819 3.205410 0.117036 13 1 0 -0.076711 5.089678 -0.826532 14 1 0 1.050881 3.170257 -0.840965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343038 0.000000 3 C 2.499872 1.500907 0.000000 4 C 2.917902 2.578936 1.546381 0.000000 5 C 2.443835 2.842619 2.577898 1.500928 0.000000 6 C 1.464090 2.441373 2.917190 2.499529 1.343691 7 H 1.087693 2.133667 3.500730 4.003134 3.389947 8 H 2.131726 1.085843 2.187703 3.540408 3.925937 9 H 3.289286 2.151711 1.104539 2.189526 3.338046 10 H 3.777269 3.351317 2.187796 1.105679 2.150388 11 H 3.447413 3.925489 3.539171 2.188873 1.085984 12 H 2.179628 3.387027 4.003253 3.501651 2.134916 13 H 3.604830 3.279682 2.165692 1.114871 2.116288 14 H 3.133881 2.114394 1.116839 2.164450 3.293589 6 7 8 9 10 6 C 0.000000 7 H 2.180163 0.000000 8 H 3.444976 2.507256 0.000000 9 H 3.761843 4.214464 2.487993 0.000000 10 H 3.292969 4.846014 4.218099 2.308010 0.000000 11 H 2.132647 4.301746 5.006666 4.200990 2.478618 12 H 1.088601 2.436962 4.298235 4.826701 4.216074 13 H 3.128216 4.655851 4.182797 2.881422 1.767907 14 H 3.623385 4.046060 2.527005 1.768151 2.867806 11 12 13 14 11 H 0.000000 12 H 2.508633 0.000000 13 H 2.542162 4.046190 0.000000 14 H 4.200058 4.680917 2.226174 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289054 -0.720080 -0.042809 2 6 0 -0.147916 -1.419569 0.067970 3 6 0 1.209768 -0.784427 -0.009543 4 6 0 1.224508 0.761782 -0.027262 5 6 0 -0.119595 1.422909 0.068053 6 6 0 -1.274956 0.743884 -0.029780 7 1 0 -2.266103 -1.197706 -0.060871 8 1 0 -0.135452 -2.502104 0.151743 9 1 0 1.859557 -1.163813 0.799065 10 1 0 1.895815 1.143645 0.763973 11 1 0 -0.086565 2.504312 0.162057 12 1 0 -2.244485 1.238912 -0.026038 13 1 0 1.682272 1.087861 -0.990103 14 1 0 1.678431 -1.138100 -0.959596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0615308 4.9645037 2.5925387 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5910311665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.000162 0.002060 -0.024063 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.332087929908E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117550 0.001358169 0.004752828 2 6 -0.001199081 0.002245986 -0.004876825 3 6 -0.001639749 0.001197380 -0.003303128 4 6 0.000051683 -0.002224978 -0.001681350 5 6 0.000760088 -0.002956227 -0.004340073 6 6 0.001544296 0.000966208 0.003427435 7 1 0.000503027 -0.000158775 -0.000403590 8 1 -0.000027559 -0.001361300 0.000234448 9 1 -0.000627222 -0.000179401 0.001915623 10 1 -0.000441048 -0.000508579 0.001478013 11 1 -0.001091985 0.000487392 0.000198900 12 1 0.000517259 0.000679614 -0.000399949 13 1 -0.000065598 0.000885112 0.001156180 14 1 0.000598338 -0.000430601 0.001841487 ------------------------------------------------------------------- Cartesian Forces: Max 0.004876825 RMS 0.001822359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496643 RMS 0.000936444 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.88D-03 DEPred=-1.47D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 3.4827D+00 1.2306D+00 Trust test= 1.28D+00 RLast= 4.10D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.02154 0.02160 0.02161 0.02173 Eigenvalues --- 0.02260 0.02937 0.04419 0.04778 0.06623 Eigenvalues --- 0.06873 0.10319 0.10598 0.10739 0.12909 Eigenvalues --- 0.15655 0.15922 0.15974 0.16032 0.21794 Eigenvalues --- 0.21813 0.21967 0.33714 0.33826 0.37086 Eigenvalues --- 0.37229 0.37230 0.37233 0.37334 0.38065 Eigenvalues --- 0.42154 0.44117 0.46041 0.46731 0.48751 Eigenvalues --- 0.67485 RFO step: Lambda=-1.31883472D-03 EMin= 6.32571890D-03 Quartic linear search produced a step of 0.75150. Iteration 1 RMS(Cart)= 0.05912069 RMS(Int)= 0.00206782 Iteration 2 RMS(Cart)= 0.00256756 RMS(Int)= 0.00079726 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00079726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53797 -0.00246 0.00651 -0.01268 -0.00646 2.53151 R2 2.76673 -0.00130 0.00205 -0.00373 -0.00181 2.76492 R3 2.05544 -0.00013 0.00254 -0.00185 0.00069 2.05613 R4 2.83630 -0.00130 0.00063 -0.00097 -0.00052 2.83578 R5 2.05195 0.00116 0.00068 0.00486 0.00554 2.05748 R6 2.92224 -0.00166 -0.00725 0.00206 -0.00506 2.91718 R7 2.08728 0.00097 -0.00164 0.00578 0.00414 2.09141 R8 2.11052 -0.00125 -0.00252 -0.00328 -0.00580 2.10472 R9 2.83634 -0.00126 0.00117 -0.00114 0.00033 2.83668 R10 2.08943 0.00062 -0.00198 0.00438 0.00240 2.09183 R11 2.10680 -0.00058 -0.00156 -0.00073 -0.00228 2.10452 R12 2.53921 -0.00350 0.01100 -0.01825 -0.00710 2.53211 R13 2.05221 0.00097 0.00004 0.00412 0.00416 2.05637 R14 2.05716 -0.00056 0.00098 -0.00355 -0.00257 2.05459 A1 2.10815 0.00014 0.00067 0.00492 0.00267 2.11082 A2 2.13637 -0.00056 0.00175 -0.00597 -0.00333 2.13304 A3 2.03519 0.00047 -0.00142 0.00394 0.00342 2.03861 A4 2.14591 0.00029 0.01222 0.00284 0.01226 2.15818 A5 2.13573 -0.00081 -0.00358 -0.00731 -0.00982 2.12590 A6 1.99927 0.00061 -0.00941 0.00754 -0.00078 1.99849 A7 2.01788 -0.00042 -0.00086 -0.00054 -0.00410 2.01378 A8 1.92729 -0.00069 -0.00827 -0.01581 -0.02370 1.90360 A9 1.86452 0.00051 0.00942 0.00885 0.01877 1.88329 A10 1.92434 0.00024 -0.00961 -0.00325 -0.01265 1.91169 A11 1.87852 0.00048 0.00826 0.01207 0.02082 1.89935 A12 1.84119 -0.00004 0.00310 0.00017 0.00328 1.84448 A13 2.01658 -0.00016 0.00271 0.00034 0.00114 2.01773 A14 1.92081 0.00024 -0.00871 -0.00124 -0.00953 1.91128 A15 1.88206 0.00036 0.00643 0.00982 0.01660 1.89865 A16 1.92425 -0.00067 -0.00406 -0.01437 -0.01799 1.90626 A17 1.86890 0.00027 0.00119 0.00661 0.00816 1.87706 A18 1.84182 0.00000 0.00330 -0.00024 0.00297 1.84479 A19 2.14454 0.00057 0.01016 0.00427 0.01263 2.15718 A20 2.00081 0.00045 -0.00937 0.00664 -0.00203 1.99878 A21 2.13609 -0.00096 -0.00163 -0.00871 -0.00965 2.12644 A22 2.11090 -0.00009 -0.00624 0.00440 -0.00447 2.10643 A23 2.03326 0.00071 0.00357 0.00513 0.00917 2.04243 A24 2.13618 -0.00059 0.00427 -0.00682 -0.00208 2.13410 D1 -0.17541 0.00137 0.07209 0.06393 0.13614 -0.03927 D2 3.04264 -0.00014 0.08734 0.01209 0.09963 -3.14091 D3 3.05873 0.00060 0.06010 0.02526 0.08557 -3.13888 D4 -0.00640 -0.00091 0.07536 -0.02657 0.04905 0.04265 D5 0.02185 -0.00025 -0.02621 -0.00496 -0.03092 -0.00907 D6 -3.04069 -0.00064 -0.04558 -0.04222 -0.08781 -3.12851 D7 3.07606 0.00042 -0.01471 0.03102 0.01667 3.09274 D8 0.01352 0.00003 -0.03408 -0.00624 -0.04022 -0.02670 D9 0.14441 -0.00116 -0.05376 -0.05841 -0.11222 0.03219 D10 2.34413 -0.00177 -0.07512 -0.07696 -0.15216 2.19197 D11 -1.94533 -0.00188 -0.07040 -0.07984 -0.15023 -2.09556 D12 -3.06817 0.00018 -0.06781 -0.01087 -0.07854 3.13647 D13 -0.86845 -0.00043 -0.08917 -0.02943 -0.11848 -0.98693 D14 1.12528 -0.00054 -0.08445 -0.03231 -0.11655 1.00873 D15 0.02413 -0.00015 -0.00550 -0.00121 -0.00670 0.01743 D16 2.21714 -0.00098 -0.01635 -0.02157 -0.03803 2.17911 D17 -2.06530 -0.00066 -0.01339 -0.01711 -0.03044 -2.09574 D18 -2.17710 0.00093 0.01518 0.02371 0.03901 -2.13810 D19 0.01591 0.00010 0.00432 0.00335 0.00768 0.02359 D20 2.01666 0.00042 0.00728 0.00781 0.01527 2.03192 D21 2.10619 0.00059 0.01186 0.01854 0.03033 2.13653 D22 -1.98398 -0.00025 0.00100 -0.00182 -0.00099 -1.98498 D23 0.01677 0.00007 0.00396 0.00264 0.00659 0.02336 D24 -0.17149 0.00118 0.04887 0.05729 0.10622 -0.06527 D25 3.03216 0.00000 0.06779 0.01842 0.08624 3.11840 D26 -2.36274 0.00155 0.06210 0.07093 0.13316 -2.22958 D27 0.84091 0.00036 0.08102 0.03207 0.11318 0.95409 D28 1.92513 0.00174 0.05960 0.07486 0.13437 2.05950 D29 -1.15441 0.00056 0.07852 0.03600 0.11439 -1.04002 D30 0.15668 -0.00105 -0.03689 -0.05688 -0.09358 0.06310 D31 -3.06871 -0.00057 -0.01645 -0.01680 -0.03313 -3.10184 D32 -3.05172 0.00028 -0.05740 -0.01446 -0.07184 -3.12355 D33 0.00608 0.00076 -0.03696 0.02562 -0.01138 -0.00530 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.253635 0.001800 NO RMS Displacement 0.059006 0.001200 NO Predicted change in Energy=-1.084129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714572 2.003462 0.118376 2 6 0 -0.375108 1.983120 0.119326 3 6 0 0.475397 3.219306 0.099883 4 6 0 -0.298068 4.555061 0.122973 5 6 0 -1.793299 4.437951 0.185273 6 6 0 -2.447730 3.269329 0.146991 7 1 0 -2.308522 1.091974 0.135221 8 1 0 0.184613 1.049489 0.097614 9 1 0 1.181467 3.185821 0.951466 10 1 0 0.054825 5.171940 0.971657 11 1 0 -2.319641 5.389601 0.223689 12 1 0 -3.533373 3.211278 0.157168 13 1 0 -0.044436 5.132240 -0.795058 14 1 0 1.107352 3.185752 -0.816626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339619 0.000000 3 C 2.504912 1.500630 0.000000 4 C 2.918418 2.573097 1.543705 0.000000 5 C 2.436680 2.835809 2.576698 1.501104 0.000000 6 C 1.463134 2.439439 2.923935 2.504941 1.339934 7 H 1.088058 2.128963 3.503854 4.004378 3.385782 8 H 2.125418 1.088773 2.189216 3.538738 3.924475 9 H 3.237136 2.135854 1.106729 2.179505 3.317245 10 H 3.728016 3.328645 2.179369 1.106949 2.138388 11 H 3.441386 3.923801 3.540868 2.189374 1.088186 12 H 2.183658 3.388871 4.009188 3.503445 2.129172 13 H 3.662372 3.295816 2.174963 1.113663 2.121700 14 H 3.199265 2.126033 1.113769 2.175559 3.314451 6 7 8 9 10 6 C 0.000000 7 H 2.181832 0.000000 8 H 3.443742 2.493781 0.000000 9 H 3.718229 4.150961 2.507329 0.000000 10 H 3.250044 4.788648 4.216088 2.283505 0.000000 11 H 2.125522 4.298551 5.012360 4.200483 2.498984 12 H 1.087242 2.447895 4.301198 4.781347 4.169263 13 H 3.183350 4.723902 4.185474 2.888206 1.769946 14 H 3.684312 4.118023 2.500181 1.769644 2.872404 11 12 13 14 11 H 0.000000 12 H 2.494527 0.000000 13 H 2.506120 4.095060 0.000000 14 H 4.205173 4.741863 2.261835 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260208 -0.770220 -0.010203 2 6 0 -0.089740 -1.421216 0.017845 3 6 0 1.244426 -0.734493 0.000404 4 6 0 1.194419 0.808377 -0.008283 5 6 0 -0.179041 1.413176 0.025453 6 6 0 -1.307822 0.692138 -0.011708 7 1 0 -2.214756 -1.292189 0.005829 8 1 0 -0.037889 -2.508753 0.018727 9 1 0 1.840516 -1.080507 0.866314 10 1 0 1.786957 1.202215 0.839730 11 1 0 -0.193162 2.501149 0.041720 12 1 0 -2.291874 1.154326 -0.022589 13 1 0 1.701765 1.178453 -0.928004 14 1 0 1.796237 -1.081267 -0.902776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0820618 4.9570979 2.5910769 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6241781934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.000240 0.003670 -0.020305 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.319491681137E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002240752 0.000618163 0.002525550 2 6 0.002710064 -0.000167456 -0.002673865 3 6 -0.001772002 0.000095824 -0.002295190 4 6 -0.000866081 -0.000978940 -0.001764394 5 6 0.001300142 0.002016637 -0.002495341 6 6 0.000640552 -0.001789233 0.001544949 7 1 0.000112264 0.000006360 -0.001068201 8 1 0.000038629 -0.000308067 0.001076424 9 1 0.000385872 -0.000183485 0.001196869 10 1 0.000029215 0.000260505 0.001031900 11 1 -0.000310490 0.000381756 0.000640624 12 1 -0.000141109 -0.000073094 0.000104697 13 1 0.000247419 -0.000021091 0.000993879 14 1 -0.000133724 0.000142120 0.001182098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710064 RMS 0.001252194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571686 RMS 0.000538279 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.26D-03 DEPred=-1.08D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 3.4827D+00 1.4843D+00 Trust test= 1.16D+00 RLast= 4.95D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00596 0.02138 0.02153 0.02158 0.02169 Eigenvalues --- 0.02205 0.02600 0.04323 0.04802 0.06598 Eigenvalues --- 0.06856 0.10441 0.10573 0.10626 0.12858 Eigenvalues --- 0.15666 0.15990 0.15994 0.16047 0.21967 Eigenvalues --- 0.21999 0.22173 0.33718 0.33827 0.36936 Eigenvalues --- 0.37230 0.37230 0.37240 0.37402 0.37968 Eigenvalues --- 0.42234 0.44124 0.46148 0.46781 0.49258 Eigenvalues --- 0.68521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.64757287D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27027 -0.27027 Iteration 1 RMS(Cart)= 0.01765834 RMS(Int)= 0.00032887 Iteration 2 RMS(Cart)= 0.00026935 RMS(Int)= 0.00022692 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53151 0.00157 -0.00175 0.00566 0.00388 2.53539 R2 2.76492 -0.00042 -0.00049 -0.00128 -0.00179 2.76313 R3 2.05613 -0.00008 0.00019 -0.00020 -0.00001 2.05612 R4 2.83578 -0.00067 -0.00014 -0.00131 -0.00147 2.83431 R5 2.05748 0.00026 0.00150 0.00077 0.00227 2.05975 R6 2.91718 -0.00021 -0.00137 -0.00038 -0.00173 2.91544 R7 2.09141 0.00117 0.00112 0.00380 0.00491 2.09633 R8 2.10472 -0.00105 -0.00157 -0.00303 -0.00460 2.10012 R9 2.83668 -0.00099 0.00009 -0.00225 -0.00213 2.83454 R10 2.09183 0.00095 0.00065 0.00315 0.00380 2.09563 R11 2.10452 -0.00077 -0.00062 -0.00233 -0.00295 2.10157 R12 2.53211 0.00147 -0.00192 0.00561 0.00370 2.53581 R13 2.05637 0.00051 0.00112 0.00168 0.00281 2.05918 R14 2.05459 0.00015 -0.00069 0.00083 0.00013 2.05472 A1 2.11082 -0.00011 0.00072 -0.00038 -0.00053 2.11029 A2 2.13304 -0.00004 -0.00090 -0.00053 -0.00138 2.13166 A3 2.03861 0.00017 0.00093 0.00163 0.00261 2.04122 A4 2.15818 -0.00085 0.00331 -0.00407 -0.00161 2.15657 A5 2.12590 0.00031 -0.00266 0.00063 -0.00195 2.12395 A6 1.99849 0.00057 -0.00021 0.00431 0.00418 2.00266 A7 2.01378 0.00089 -0.00111 0.00460 0.00275 2.01653 A8 1.90360 -0.00064 -0.00641 -0.00493 -0.01123 1.89237 A9 1.88329 0.00007 0.00507 0.00368 0.00885 1.89213 A10 1.91169 -0.00019 -0.00342 -0.00204 -0.00544 1.90625 A11 1.89935 -0.00026 0.00563 -0.00035 0.00538 1.90473 A12 1.84448 0.00008 0.00089 -0.00133 -0.00041 1.84406 A13 2.01773 0.00029 0.00031 0.00067 0.00036 2.01809 A14 1.91128 -0.00002 -0.00258 -0.00167 -0.00417 1.90711 A15 1.89865 -0.00015 0.00449 0.00055 0.00515 1.90380 A16 1.90626 -0.00046 -0.00486 -0.00468 -0.00942 1.89684 A17 1.87706 0.00034 0.00221 0.00646 0.00878 1.88585 A18 1.84479 -0.00002 0.00080 -0.00134 -0.00055 1.84424 A19 2.15718 -0.00072 0.00341 -0.00338 -0.00064 2.15653 A20 1.99878 0.00047 -0.00055 0.00370 0.00325 2.00203 A21 2.12644 0.00029 -0.00261 0.00065 -0.00187 2.12457 A22 2.10643 0.00055 -0.00121 0.00368 0.00171 2.10814 A23 2.04243 -0.00034 0.00248 -0.00214 0.00041 2.04284 A24 2.13410 -0.00021 -0.00056 -0.00140 -0.00189 2.13221 D1 -0.03927 0.00042 0.03680 0.00719 0.04398 0.00471 D2 -3.14091 -0.00042 0.02693 -0.02075 0.00627 -3.13465 D3 -3.13888 -0.00006 0.02313 -0.01385 0.00929 -3.12959 D4 0.04265 -0.00091 0.01326 -0.04179 -0.02842 0.01423 D5 -0.00907 0.00010 -0.00836 0.00862 0.00028 -0.00879 D6 -3.12851 -0.00009 -0.02373 0.00142 -0.02240 3.13228 D7 3.09274 0.00056 0.00451 0.02852 0.03315 3.12588 D8 -0.02670 0.00037 -0.01087 0.02132 0.01047 -0.01623 D9 0.03219 -0.00045 -0.03033 -0.01153 -0.04185 -0.00966 D10 2.19197 -0.00056 -0.04113 -0.01482 -0.05595 2.13602 D11 -2.09556 -0.00076 -0.04060 -0.01697 -0.05759 -2.15315 D12 3.13647 0.00034 -0.02123 0.01451 -0.00663 3.12984 D13 -0.98693 0.00022 -0.03202 0.01121 -0.02074 -1.00767 D14 1.00873 0.00002 -0.03150 0.00906 -0.02238 0.98635 D15 0.01743 0.00004 -0.00181 0.00167 -0.00013 0.01729 D16 2.17911 -0.00038 -0.01028 -0.00545 -0.01577 2.16334 D17 -2.09574 -0.00049 -0.00823 -0.00765 -0.01587 -2.11161 D18 -2.13810 0.00038 0.01054 0.00648 0.01708 -2.12102 D19 0.02359 -0.00003 0.00208 -0.00064 0.00144 0.02502 D20 2.03192 -0.00014 0.00413 -0.00284 0.00134 2.03326 D21 2.13653 0.00054 0.00820 0.00936 0.01757 2.15410 D22 -1.98498 0.00013 -0.00027 0.00225 0.00193 -1.98305 D23 0.02336 0.00001 0.00178 0.00005 0.00184 0.02520 D24 -0.06527 0.00047 0.02871 0.01359 0.04230 -0.02297 D25 3.11840 -0.00028 0.02331 -0.01217 0.01108 3.12948 D26 -2.22958 0.00066 0.03599 0.01913 0.05515 -2.17443 D27 0.95409 -0.00010 0.03059 -0.00664 0.02393 0.97803 D28 2.05950 0.00073 0.03632 0.01967 0.05599 2.11549 D29 -1.04002 -0.00002 0.03092 -0.00610 0.02477 -1.01525 D30 0.06310 -0.00055 -0.02529 -0.01916 -0.04443 0.01867 D31 -3.10184 -0.00036 -0.00895 -0.01158 -0.02054 -3.12237 D32 -3.12355 0.00026 -0.01942 0.00849 -0.01097 -3.13452 D33 -0.00530 0.00045 -0.00308 0.01607 0.01293 0.00762 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.057626 0.001800 NO RMS Displacement 0.017666 0.001200 NO Predicted change in Energy=-1.823530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715118 2.002704 0.134812 2 6 0 -0.374071 1.982596 0.099182 3 6 0 0.473857 3.219738 0.091937 4 6 0 -0.298072 4.555319 0.115183 5 6 0 -1.792767 4.439984 0.165317 6 6 0 -2.446851 3.268297 0.163683 7 1 0 -2.307408 1.090123 0.150340 8 1 0 0.184056 1.046787 0.070940 9 1 0 1.160251 3.179456 0.962483 10 1 0 0.040871 5.158885 0.981564 11 1 0 -2.322362 5.391895 0.193195 12 1 0 -3.532502 3.211367 0.182956 13 1 0 -0.028166 5.146946 -0.786980 14 1 0 1.127188 3.192225 -0.806657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341671 0.000000 3 C 2.504919 1.499851 0.000000 4 C 2.919631 2.573894 1.542787 0.000000 5 C 2.438707 2.838279 2.575261 1.499976 0.000000 6 C 1.462187 2.440001 2.921993 2.505200 1.341894 7 H 1.088050 2.130004 3.503442 4.005777 3.389196 8 H 2.127138 1.089974 2.192292 3.541780 3.928171 9 H 3.215203 2.128827 1.109329 2.176608 3.308281 10 H 3.709712 3.322587 2.176971 1.108960 2.131973 11 H 3.443656 3.927849 3.542225 2.191733 1.089671 12 H 2.183133 3.390071 4.007401 3.503189 2.129903 13 H 3.685344 3.304246 2.176844 1.112101 2.126142 14 H 3.221804 2.130146 1.111337 2.176966 3.320809 6 7 8 9 10 6 C 0.000000 7 H 2.182673 0.000000 8 H 3.444616 2.493105 0.000000 9 H 3.695560 4.129110 2.509200 0.000000 10 H 3.229863 4.770762 4.214154 2.274096 0.000000 11 H 2.127449 4.302012 5.017673 4.197057 2.502137 12 H 1.087313 2.449815 4.302413 4.757164 4.147239 13 H 3.206731 4.746717 4.194326 2.888593 1.769931 14 H 3.704200 4.138976 2.502515 1.769495 2.871511 11 12 13 14 11 H 0.000000 12 H 2.493842 0.000000 13 H 2.506807 4.119176 0.000000 14 H 4.211609 4.763655 2.270718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276218 -0.745394 -0.000671 2 6 0 -0.116789 -1.420528 -0.000578 3 6 0 1.228666 -0.757744 0.004100 4 6 0 1.210226 0.784908 -0.004507 5 6 0 -0.149760 1.417550 0.006983 6 6 0 -1.294044 0.716684 -0.001993 7 1 0 -2.239971 -1.250346 0.006937 8 1 0 -0.088607 -2.510123 -0.006040 9 1 0 1.790585 -1.111291 0.892842 10 1 0 1.785050 1.162633 0.865375 11 1 0 -0.145179 2.507196 0.012699 12 1 0 -2.268369 1.199239 -0.011012 13 1 0 1.752498 1.149929 -0.904211 14 1 0 1.801504 -1.120092 -0.876598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0784542 4.9580061 2.5899578 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6068905261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000020 0.001497 0.009808 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317377692025E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483643 0.000323919 0.000256490 2 6 -0.000105122 -0.000756086 -0.000259488 3 6 -0.000874843 -0.000363863 -0.000749363 4 6 -0.000761804 -0.000283736 -0.001009136 5 6 -0.000715936 0.000026543 -0.000416478 6 6 0.001316409 0.000581913 0.000204449 7 1 0.000083165 0.000166162 -0.000393857 8 1 -0.000166870 0.000483670 0.000280606 9 1 0.000384774 -0.000009766 0.000448989 10 1 0.000162180 0.000243376 0.000452453 11 1 0.000217683 -0.000299690 0.000031206 12 1 -0.000085224 -0.000079813 0.000326934 13 1 0.000141160 -0.000115283 0.000485547 14 1 -0.000079215 0.000082653 0.000341648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316409 RMS 0.000458281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959212 RMS 0.000271787 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.11D-04 DEPred=-1.82D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 3.4827D+00 4.9730D-01 Trust test= 1.16D+00 RLast= 1.66D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00595 0.01810 0.02152 0.02156 0.02164 Eigenvalues --- 0.02246 0.02592 0.04266 0.04803 0.06591 Eigenvalues --- 0.06829 0.10505 0.10549 0.10637 0.12829 Eigenvalues --- 0.15729 0.15997 0.16004 0.16072 0.21492 Eigenvalues --- 0.21988 0.22009 0.33716 0.33830 0.36310 Eigenvalues --- 0.37222 0.37230 0.37231 0.37402 0.38157 Eigenvalues --- 0.42273 0.44152 0.46218 0.46681 0.49570 Eigenvalues --- 0.70508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.10787093D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23919 -0.27385 0.03466 Iteration 1 RMS(Cart)= 0.00467819 RMS(Int)= 0.00002825 Iteration 2 RMS(Cart)= 0.00002347 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53539 -0.00081 0.00115 -0.00225 -0.00108 2.53431 R2 2.76313 -0.00016 -0.00036 -0.00008 -0.00044 2.76270 R3 2.05612 -0.00019 -0.00003 -0.00051 -0.00054 2.05558 R4 2.83431 -0.00045 -0.00033 -0.00046 -0.00078 2.83352 R5 2.05975 -0.00051 0.00035 -0.00157 -0.00122 2.05854 R6 2.91544 0.00009 -0.00024 0.00074 0.00050 2.91594 R7 2.09633 0.00059 0.00103 0.00147 0.00250 2.09883 R8 2.10012 -0.00032 -0.00090 -0.00049 -0.00138 2.09874 R9 2.83454 -0.00050 -0.00052 -0.00048 -0.00101 2.83353 R10 2.09563 0.00054 0.00083 0.00139 0.00221 2.09784 R11 2.10157 -0.00042 -0.00063 -0.00090 -0.00153 2.10004 R12 2.53581 -0.00096 0.00113 -0.00241 -0.00128 2.53453 R13 2.05918 -0.00037 0.00053 -0.00123 -0.00071 2.05847 R14 2.05472 0.00010 0.00012 0.00037 0.00049 2.05521 A1 2.11029 0.00019 -0.00022 0.00086 0.00069 2.11098 A2 2.13166 -0.00009 -0.00022 -0.00022 -0.00048 2.13117 A3 2.04122 -0.00011 0.00050 -0.00064 -0.00018 2.04103 A4 2.15657 -0.00051 -0.00081 -0.00189 -0.00267 2.15390 A5 2.12395 0.00036 -0.00013 0.00180 0.00160 2.12555 A6 2.00266 0.00015 0.00103 0.00010 0.00106 2.00372 A7 2.01653 0.00026 0.00080 0.00093 0.00180 2.01833 A8 1.89237 -0.00010 -0.00186 0.00027 -0.00160 1.89077 A9 1.89213 0.00001 0.00147 0.00030 0.00175 1.89389 A10 1.90625 -0.00007 -0.00086 -0.00035 -0.00121 1.90504 A11 1.90473 -0.00011 0.00057 -0.00043 0.00011 1.90484 A12 1.84406 -0.00001 -0.00021 -0.00089 -0.00110 1.84297 A13 2.01809 0.00004 0.00005 0.00024 0.00032 2.01841 A14 1.90711 -0.00005 -0.00067 -0.00108 -0.00176 1.90535 A15 1.90380 -0.00007 0.00066 0.00013 0.00077 1.90457 A16 1.89684 -0.00008 -0.00163 -0.00069 -0.00232 1.89452 A17 1.88585 0.00019 0.00182 0.00227 0.00408 1.88992 A18 1.84424 -0.00005 -0.00023 -0.00097 -0.00119 1.84305 A19 2.15653 -0.00049 -0.00059 -0.00195 -0.00255 2.15398 A20 2.00203 0.00020 0.00085 0.00058 0.00137 2.00340 A21 2.12457 0.00029 -0.00011 0.00139 0.00123 2.12580 A22 2.10814 0.00050 0.00056 0.00185 0.00247 2.11061 A23 2.04284 -0.00033 -0.00022 -0.00139 -0.00161 2.04122 A24 2.13221 -0.00018 -0.00038 -0.00047 -0.00086 2.13135 D1 0.00471 -0.00004 0.00580 -0.00386 0.00194 0.00665 D2 -3.13465 -0.00017 -0.00195 -0.00384 -0.00580 -3.14045 D3 -3.12959 -0.00008 -0.00074 -0.00301 -0.00375 -3.13335 D4 0.01423 -0.00021 -0.00850 -0.00300 -0.01149 0.00274 D5 -0.00879 0.00016 0.00114 0.00739 0.00853 -0.00026 D6 3.13228 0.00017 -0.00231 0.00898 0.00667 3.13895 D7 3.12588 0.00020 0.00735 0.00659 0.01394 3.13982 D8 -0.01623 0.00021 0.00390 0.00818 0.01208 -0.00416 D9 -0.00966 -0.00007 -0.00612 -0.00072 -0.00684 -0.01650 D10 2.13602 -0.00005 -0.00811 -0.00030 -0.00842 2.12760 D11 -2.15315 -0.00011 -0.00857 -0.00105 -0.00963 -2.16278 D12 3.12984 0.00004 0.00114 -0.00073 0.00041 3.13025 D13 -1.00767 0.00006 -0.00085 -0.00031 -0.00117 -1.00884 D14 0.98635 0.00000 -0.00131 -0.00106 -0.00238 0.98397 D15 0.01729 0.00008 0.00020 0.00200 0.00219 0.01949 D16 2.16334 -0.00003 -0.00245 0.00040 -0.00206 2.16128 D17 -2.11161 -0.00015 -0.00274 -0.00126 -0.00401 -2.11562 D18 -2.12102 0.00007 0.00273 0.00125 0.00397 -2.11705 D19 0.02502 -0.00003 0.00008 -0.00035 -0.00027 0.02475 D20 2.03326 -0.00015 -0.00021 -0.00202 -0.00223 2.03104 D21 2.15410 0.00019 0.00315 0.00273 0.00588 2.15998 D22 -1.98305 0.00008 0.00050 0.00113 0.00163 -1.98141 D23 0.02520 -0.00004 0.00021 -0.00053 -0.00032 0.02487 D24 -0.02297 0.00005 0.00644 0.00146 0.00789 -0.01508 D25 3.12948 -0.00010 -0.00034 -0.00095 -0.00129 3.12819 D26 -2.17443 0.00014 0.00858 0.00326 0.01183 -2.16260 D27 0.97803 -0.00001 0.00180 0.00085 0.00264 0.98067 D28 2.11549 0.00013 0.00873 0.00357 0.01231 2.12779 D29 -1.01525 -0.00001 0.00196 0.00116 0.00312 -1.01213 D30 0.01867 -0.00016 -0.00738 -0.00612 -0.01351 0.00516 D31 -3.12237 -0.00018 -0.00376 -0.00779 -0.01155 -3.13392 D32 -3.13452 -0.00001 -0.00013 -0.00355 -0.00370 -3.13822 D33 0.00762 -0.00002 0.00349 -0.00522 -0.00174 0.00589 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.025510 0.001800 NO RMS Displacement 0.004681 0.001200 NO Predicted change in Energy=-1.928640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714191 2.002999 0.134861 2 6 0 -0.373845 1.981182 0.095635 3 6 0 0.472248 3.219089 0.090890 4 6 0 -0.299227 4.555277 0.111673 5 6 0 -1.793532 4.441202 0.160231 6 6 0 -2.444909 3.268807 0.167954 7 1 0 -2.307213 1.091158 0.145081 8 1 0 0.184280 1.046057 0.069595 9 1 0 1.155024 3.178927 0.965964 10 1 0 0.037446 5.157075 0.981661 11 1 0 -2.323503 5.392488 0.187671 12 1 0 -3.530554 3.210695 0.196455 13 1 0 -0.023869 5.148674 -0.786675 14 1 0 1.130751 3.192694 -0.803045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341097 0.000000 3 C 2.502263 1.499437 0.000000 4 C 2.918352 2.575226 1.543051 0.000000 5 C 2.439625 2.841018 2.575292 1.499439 0.000000 6 C 1.461956 2.439778 2.918599 2.502423 1.341216 7 H 1.087766 2.128967 3.500919 4.004153 3.389232 8 H 2.127014 1.089330 2.192133 3.542623 3.930263 9 H 3.210285 2.128263 1.110653 2.176924 3.307042 10 H 3.705873 3.322725 2.176768 1.110130 2.130658 11 H 3.444225 3.930222 3.542493 2.191892 1.089297 12 H 2.182086 3.389200 4.004203 3.500937 2.129015 13 H 3.688046 3.306654 2.177051 1.111293 2.128111 14 H 3.223156 2.130539 1.110604 2.176736 3.322364 6 7 8 9 10 6 C 0.000000 7 H 2.182119 0.000000 8 H 3.444260 2.493044 0.000000 9 H 3.688416 4.125495 2.508975 0.000000 10 H 3.223315 4.767491 4.213537 2.272069 0.000000 11 H 2.127239 4.301572 5.019401 4.195920 2.501984 12 H 1.087573 2.447783 4.301366 4.748452 4.139513 13 H 3.210397 4.748186 4.196188 2.888154 1.769418 14 H 3.705938 4.139444 2.503070 1.769230 2.870415 11 12 13 14 11 H 0.000000 12 H 2.493445 0.000000 13 H 2.509405 4.125427 0.000000 14 H 4.213370 4.767294 2.271403 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283374 -0.731490 -0.001340 2 6 0 -0.132845 -1.420562 -0.003217 3 6 0 1.218567 -0.771011 0.005753 4 6 0 1.217882 0.771999 -0.005380 5 6 0 -0.134067 1.420450 0.002626 6 6 0 -1.284187 0.730462 0.001515 7 1 0 -2.252799 -1.224896 -0.000388 8 1 0 -0.116365 -2.509763 -0.006410 9 1 0 1.772157 -1.128682 0.899711 10 1 0 1.792702 1.143084 0.868844 11 1 0 -0.118119 2.509618 0.007872 12 1 0 -2.253894 1.222886 0.000362 13 1 0 1.770921 1.129872 -0.900391 14 1 0 1.793545 -1.141206 -0.869345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0736550 4.9666381 2.5910183 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6223369019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000064 0.000299 0.005514 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317135969359E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083440 0.000085927 -0.000020650 2 6 0.000233531 -0.000311631 0.000209649 3 6 -0.000183646 -0.000057344 -0.000066999 4 6 -0.000152064 -0.000103755 -0.000437875 5 6 -0.000206008 0.000246935 0.000134585 6 6 0.000237182 0.000033041 -0.000108665 7 1 -0.000074467 0.000012343 -0.000157515 8 1 -0.000040380 0.000245584 -0.000031761 9 1 0.000087787 0.000044518 0.000040769 10 1 0.000069986 0.000072033 0.000111059 11 1 0.000152359 -0.000161942 -0.000086352 12 1 -0.000098713 -0.000068156 0.000183290 13 1 0.000047562 -0.000065965 0.000187082 14 1 0.000010310 0.000028412 0.000043384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437875 RMS 0.000149977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230748 RMS 0.000072979 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.42D-05 DEPred=-1.93D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 3.4827D+00 1.2509D-01 Trust test= 1.25D+00 RLast= 4.17D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00618 0.01387 0.02152 0.02157 0.02168 Eigenvalues --- 0.02256 0.02889 0.04233 0.04765 0.06591 Eigenvalues --- 0.06744 0.10514 0.10546 0.10622 0.12830 Eigenvalues --- 0.15586 0.15995 0.16011 0.16059 0.20847 Eigenvalues --- 0.21993 0.22010 0.33655 0.33823 0.35452 Eigenvalues --- 0.37188 0.37230 0.37261 0.37295 0.38191 Eigenvalues --- 0.42295 0.44145 0.46371 0.46687 0.49643 Eigenvalues --- 0.70927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.20964166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33195 -0.34861 -0.00399 0.02066 Iteration 1 RMS(Cart)= 0.00220269 RMS(Int)= 0.00002184 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00002150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53431 0.00012 -0.00029 0.00060 0.00031 2.53462 R2 2.76270 -0.00002 -0.00008 -0.00004 -0.00012 2.76258 R3 2.05558 0.00003 -0.00019 0.00024 0.00005 2.05563 R4 2.83352 -0.00006 -0.00022 -0.00004 -0.00026 2.83327 R5 2.05854 -0.00023 -0.00056 -0.00037 -0.00093 2.05761 R6 2.91594 -0.00004 0.00030 -0.00036 -0.00006 2.91588 R7 2.09883 0.00008 0.00066 -0.00005 0.00061 2.09944 R8 2.09874 -0.00003 -0.00026 0.00000 -0.00026 2.09847 R9 2.83353 -0.00005 -0.00031 0.00003 -0.00029 2.83324 R10 2.09784 0.00015 0.00062 0.00018 0.00080 2.09864 R11 2.10004 -0.00017 -0.00041 -0.00038 -0.00079 2.09925 R12 2.53453 -0.00002 -0.00034 0.00018 -0.00016 2.53437 R13 2.05847 -0.00022 -0.00037 -0.00045 -0.00082 2.05765 R14 2.05521 0.00011 0.00021 0.00026 0.00048 2.05569 A1 2.11098 0.00002 0.00018 0.00000 0.00026 2.11123 A2 2.13117 0.00006 -0.00007 0.00044 0.00036 2.13153 A3 2.04103 -0.00008 -0.00018 -0.00043 -0.00062 2.04042 A4 2.15390 -0.00011 -0.00111 0.00001 -0.00102 2.15288 A5 2.12555 0.00015 0.00077 0.00051 0.00126 2.12681 A6 2.00372 -0.00004 0.00030 -0.00051 -0.00023 2.00349 A7 2.01833 0.00006 0.00064 -0.00012 0.00059 2.01892 A8 1.89077 0.00002 0.00015 0.00033 0.00046 1.89123 A9 1.89389 0.00000 0.00005 0.00017 0.00021 1.89409 A10 1.90504 -0.00003 -0.00005 -0.00026 -0.00031 1.90473 A11 1.90484 -0.00004 -0.00048 0.00005 -0.00044 1.90440 A12 1.84297 -0.00001 -0.00043 -0.00018 -0.00061 1.84235 A13 2.01841 0.00007 0.00008 0.00025 0.00039 2.01879 A14 1.90535 -0.00005 -0.00032 -0.00061 -0.00093 1.90442 A15 1.90457 -0.00004 -0.00017 0.00029 0.00011 1.90468 A16 1.89452 -0.00002 -0.00024 -0.00043 -0.00068 1.89384 A17 1.88992 0.00005 0.00104 0.00069 0.00172 1.89164 A18 1.84305 -0.00001 -0.00045 -0.00024 -0.00068 1.84237 A19 2.15398 -0.00010 -0.00110 0.00001 -0.00103 2.15295 A20 2.00340 -0.00001 0.00044 -0.00031 0.00011 2.00351 A21 2.12580 0.00011 0.00064 0.00030 0.00092 2.12672 A22 2.11061 0.00007 0.00088 -0.00017 0.00079 2.11140 A23 2.04122 -0.00010 -0.00073 -0.00018 -0.00092 2.04030 A24 2.13135 0.00003 -0.00021 0.00035 0.00013 2.13148 D1 0.00665 -0.00007 -0.00290 -0.00081 -0.00370 0.00295 D2 -3.14045 -0.00001 -0.00409 0.00204 -0.00205 3.14069 D3 -3.13335 -0.00008 -0.00317 -0.00243 -0.00559 -3.13894 D4 0.00274 -0.00002 -0.00436 0.00042 -0.00394 -0.00120 D5 -0.00026 0.00007 0.00347 0.00170 0.00517 0.00491 D6 3.13895 0.00010 0.00440 0.00223 0.00664 -3.13759 D7 3.13982 0.00008 0.00373 0.00324 0.00696 -3.13640 D8 -0.00416 0.00011 0.00467 0.00377 0.00844 0.00428 D9 -0.01650 0.00001 0.00075 -0.00053 0.00022 -0.01628 D10 2.12760 0.00002 0.00128 -0.00069 0.00059 2.12819 D11 -2.16278 0.00002 0.00087 -0.00065 0.00022 -2.16256 D12 3.13025 -0.00004 0.00187 -0.00320 -0.00133 3.12892 D13 -1.00884 -0.00003 0.00241 -0.00336 -0.00096 -1.00980 D14 0.98397 -0.00003 0.00199 -0.00332 -0.00133 0.98264 D15 0.01949 0.00005 0.00087 0.00101 0.00188 0.02136 D16 2.16128 0.00003 0.00037 0.00015 0.00051 2.16179 D17 -2.11562 -0.00004 -0.00044 -0.00031 -0.00075 -2.11637 D18 -2.11705 0.00000 0.00023 0.00086 0.00109 -2.11596 D19 0.02475 -0.00002 -0.00027 0.00000 -0.00027 0.02447 D20 2.03104 -0.00008 -0.00108 -0.00046 -0.00154 2.02950 D21 2.15998 0.00006 0.00103 0.00119 0.00222 2.16220 D22 -1.98141 0.00004 0.00053 0.00033 0.00086 -1.98055 D23 0.02487 -0.00003 -0.00027 -0.00013 -0.00040 0.02447 D24 -0.01508 -0.00004 -0.00028 -0.00021 -0.00049 -0.01557 D25 3.12819 -0.00002 -0.00240 0.00121 -0.00118 3.12701 D26 -2.16260 -0.00001 0.00026 0.00076 0.00101 -2.16160 D27 0.98067 0.00002 -0.00186 0.00217 0.00031 0.98098 D28 2.12779 0.00000 0.00038 0.00089 0.00127 2.12906 D29 -1.01213 0.00002 -0.00174 0.00231 0.00058 -1.01155 D30 0.00516 -0.00002 -0.00181 -0.00115 -0.00296 0.00220 D31 -3.13392 -0.00004 -0.00281 -0.00171 -0.00451 -3.13843 D32 -3.13822 -0.00004 0.00044 -0.00266 -0.00222 -3.14044 D33 0.00589 -0.00007 -0.00056 -0.00322 -0.00377 0.00211 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.011569 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-2.993191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714152 2.003048 0.133794 2 6 0 -0.373601 1.980576 0.096327 3 6 0 0.471723 3.218843 0.091454 4 6 0 -0.299723 4.555040 0.110180 5 6 0 -1.793898 4.441648 0.159677 6 6 0 -2.444498 3.268933 0.169279 7 1 0 -2.308090 1.091729 0.139045 8 1 0 0.185010 1.046310 0.070432 9 1 0 1.154196 3.180091 0.967239 10 1 0 0.037152 5.157300 0.980309 11 1 0 -2.323342 5.392741 0.186787 12 1 0 -3.530214 3.209994 0.202577 13 1 0 -0.022921 5.147830 -0.787608 14 1 0 1.131263 3.192242 -0.801536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341263 0.000000 3 C 2.501599 1.499301 0.000000 4 C 2.917846 2.575561 1.543018 0.000000 5 C 2.440041 2.842205 2.575451 1.499288 0.000000 6 C 1.461892 2.440041 2.917689 2.501524 1.341131 7 H 1.087793 2.129348 3.500606 4.003610 3.389215 8 H 2.127482 1.088839 2.191472 3.542278 3.930950 9 H 3.210526 2.128729 1.110977 2.176905 3.306802 10 H 3.705800 3.322908 2.176357 1.110552 2.130337 11 H 3.444406 3.930972 3.542218 2.191493 1.088863 12 H 2.181634 3.389242 4.003489 3.500536 2.129227 13 H 3.687668 3.306935 2.176790 1.110875 2.128944 14 H 3.222640 2.130471 1.110464 2.176273 3.322877 6 7 8 9 10 6 C 0.000000 7 H 2.181683 0.000000 8 H 3.444435 2.494458 0.000000 9 H 3.687171 4.127298 2.509304 0.000000 10 H 3.222155 4.768307 4.213072 2.270972 0.000000 11 H 2.127333 4.301304 5.019645 4.195020 2.501408 12 H 1.087825 2.446358 4.301381 4.746504 4.137990 13 H 3.210907 4.746856 4.195466 2.887402 1.768963 14 H 3.705999 4.138356 2.502148 1.768965 2.869408 11 12 13 14 11 H 0.000000 12 H 2.494228 0.000000 13 H 2.510252 4.127564 0.000000 14 H 4.213463 4.768430 2.270828 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283843 -0.730353 -0.002572 2 6 0 -0.134105 -1.421069 -0.002517 3 6 0 1.217393 -0.772013 0.006537 4 6 0 1.218136 0.770949 -0.006603 5 6 0 -0.132807 1.421133 0.002144 6 6 0 -1.283059 0.731529 0.002731 7 1 0 -2.254133 -1.222100 -0.006787 8 1 0 -0.117735 -2.509780 -0.005591 9 1 0 1.770955 -1.128812 0.901262 10 1 0 1.793546 1.141802 0.867867 11 1 0 -0.115537 2.509848 0.007114 12 1 0 -2.252906 1.224223 0.006237 13 1 0 1.772568 1.127127 -0.900911 14 1 0 1.792960 -1.143363 -0.867506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0720568 4.9687986 2.5911687 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6252055871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000020 0.000442 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317098337661E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124532 -0.000021415 -0.000078287 2 6 -0.000132591 -0.000032455 0.000101353 3 6 0.000040208 0.000036003 0.000148724 4 6 0.000057039 -0.000007491 -0.000096307 5 6 -0.000027581 0.000052357 0.000096752 6 6 -0.000063229 -0.000034667 -0.000059359 7 1 -0.000013720 -0.000011122 -0.000013999 8 1 -0.000014593 0.000022489 -0.000056411 9 1 -0.000022885 0.000018621 -0.000049000 10 1 0.000010653 0.000030197 0.000006357 11 1 0.000020649 -0.000018520 -0.000043020 12 1 -0.000011765 -0.000008271 0.000065045 13 1 -0.000009487 -0.000004873 0.000016708 14 1 0.000042771 -0.000020852 -0.000038554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148724 RMS 0.000055667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089220 RMS 0.000026345 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.76D-06 DEPred=-2.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 3.4827D+00 5.5594D-02 Trust test= 1.26D+00 RLast= 1.85D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00598 0.01128 0.02154 0.02170 0.02186 Eigenvalues --- 0.02226 0.02614 0.04281 0.04650 0.06591 Eigenvalues --- 0.06738 0.10522 0.10532 0.10674 0.12881 Eigenvalues --- 0.15523 0.16001 0.16018 0.16060 0.21711 Eigenvalues --- 0.21987 0.22008 0.33649 0.33782 0.35807 Eigenvalues --- 0.37047 0.37233 0.37241 0.37424 0.37952 Eigenvalues --- 0.42678 0.44241 0.46591 0.47214 0.49941 Eigenvalues --- 0.72272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.50290850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32618 -0.35338 -0.00260 0.03897 -0.00916 Iteration 1 RMS(Cart)= 0.00091059 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53462 -0.00009 -0.00004 -0.00023 -0.00028 2.53434 R2 2.76258 0.00002 0.00001 0.00005 0.00006 2.76263 R3 2.05563 0.00002 0.00004 0.00002 0.00006 2.05569 R4 2.83327 0.00006 -0.00002 0.00013 0.00011 2.83337 R5 2.05761 -0.00003 -0.00029 0.00007 -0.00021 2.05739 R6 2.91588 0.00000 -0.00003 0.00001 -0.00002 2.91587 R7 2.09944 -0.00005 0.00002 -0.00014 -0.00011 2.09933 R8 2.09847 0.00006 0.00004 0.00012 0.00016 2.09863 R9 2.83324 0.00006 0.00000 0.00011 0.00012 2.83336 R10 2.09864 0.00002 0.00011 0.00007 0.00018 2.09882 R11 2.09925 -0.00002 -0.00015 -0.00002 -0.00016 2.09908 R12 2.53437 0.00007 -0.00019 0.00033 0.00014 2.53451 R13 2.05765 -0.00003 -0.00029 0.00009 -0.00020 2.05745 R14 2.05569 0.00001 0.00011 -0.00001 0.00010 2.05579 A1 2.11123 0.00001 0.00011 -0.00002 0.00006 2.11129 A2 2.13153 0.00000 0.00014 -0.00006 0.00009 2.13162 A3 2.04042 -0.00001 -0.00024 0.00008 -0.00015 2.04027 A4 2.15288 0.00004 -0.00010 0.00015 0.00003 2.15291 A5 2.12681 -0.00002 0.00033 -0.00022 0.00012 2.12693 A6 2.00349 -0.00002 -0.00024 0.00007 -0.00015 2.00334 A7 2.01892 -0.00002 0.00002 -0.00002 -0.00002 2.01890 A8 1.89123 0.00003 0.00031 0.00021 0.00052 1.89175 A9 1.89409 -0.00002 -0.00007 -0.00030 -0.00037 1.89373 A10 1.90473 0.00000 -0.00002 0.00011 0.00009 1.90482 A11 1.90440 0.00001 -0.00012 0.00005 -0.00006 1.90434 A12 1.84235 -0.00001 -0.00013 -0.00006 -0.00019 1.84216 A13 2.01879 -0.00002 0.00012 -0.00009 0.00001 2.01880 A14 1.90442 0.00001 -0.00022 0.00009 -0.00013 1.90429 A15 1.90468 0.00002 0.00001 0.00019 0.00021 1.90489 A16 1.89384 0.00000 -0.00004 -0.00020 -0.00024 1.89360 A17 1.89164 0.00000 0.00026 0.00007 0.00034 1.89197 A18 1.84237 -0.00001 -0.00015 -0.00006 -0.00020 1.84216 A19 2.15295 0.00001 -0.00013 0.00005 -0.00009 2.15286 A20 2.00351 -0.00001 -0.00012 -0.00003 -0.00014 2.00338 A21 2.12672 0.00001 0.00023 -0.00002 0.00023 2.12695 A22 2.11140 -0.00003 0.00010 -0.00009 -0.00001 2.11138 A23 2.04030 0.00001 -0.00018 0.00004 -0.00014 2.04016 A24 2.13148 0.00002 0.00010 0.00005 0.00016 2.13164 D1 0.00295 -0.00003 -0.00132 -0.00032 -0.00164 0.00131 D2 3.14069 0.00000 0.00022 -0.00023 -0.00001 3.14068 D3 -3.13894 -0.00001 -0.00121 0.00010 -0.00112 -3.14006 D4 -0.00120 0.00002 0.00032 0.00019 0.00051 -0.00069 D5 0.00491 0.00003 0.00116 0.00106 0.00222 0.00714 D6 -3.13759 0.00004 0.00185 0.00120 0.00304 -3.13455 D7 -3.13640 0.00002 0.00106 0.00067 0.00173 -3.13467 D8 0.00428 0.00002 0.00174 0.00081 0.00255 0.00683 D9 -0.01628 -0.00001 0.00048 -0.00065 -0.00018 -0.01646 D10 2.12819 0.00001 0.00069 -0.00036 0.00034 2.12853 D11 -2.16256 0.00000 0.00067 -0.00048 0.00020 -2.16236 D12 3.12892 -0.00003 -0.00097 -0.00074 -0.00171 3.12721 D13 -1.00980 -0.00002 -0.00075 -0.00044 -0.00119 -1.01098 D14 0.98264 -0.00003 -0.00077 -0.00056 -0.00133 0.98131 D15 0.02136 0.00003 0.00049 0.00090 0.00140 0.02276 D16 2.16179 0.00002 0.00035 0.00064 0.00099 2.16278 D17 -2.11637 0.00002 0.00006 0.00072 0.00078 -2.11558 D18 -2.11596 0.00000 0.00010 0.00055 0.00065 -2.11531 D19 0.02447 -0.00001 -0.00005 0.00029 0.00024 0.02471 D20 2.02950 -0.00001 -0.00034 0.00037 0.00004 2.02953 D21 2.16220 0.00000 0.00032 0.00054 0.00086 2.16306 D22 -1.98055 0.00000 0.00017 0.00027 0.00044 -1.98011 D23 0.02447 0.00000 -0.00012 0.00036 0.00024 0.02471 D24 -0.01557 -0.00003 -0.00066 -0.00024 -0.00090 -0.01647 D25 3.12701 0.00000 0.00011 -0.00039 -0.00028 3.12673 D26 -2.16160 -0.00002 -0.00042 -0.00014 -0.00055 -2.16215 D27 0.98098 0.00000 0.00035 -0.00028 0.00007 0.98105 D28 2.12906 -0.00001 -0.00036 0.00000 -0.00036 2.12870 D29 -1.01155 0.00001 0.00041 -0.00015 0.00026 -1.01128 D30 0.00220 0.00000 -0.00013 -0.00075 -0.00088 0.00133 D31 -3.13843 -0.00001 -0.00085 -0.00089 -0.00174 -3.14017 D32 -3.14044 -0.00003 -0.00095 -0.00059 -0.00154 3.14120 D33 0.00211 -0.00004 -0.00167 -0.00073 -0.00241 -0.00029 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004622 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-3.888645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714132 2.003032 0.133035 2 6 0 -0.373699 1.980543 0.096622 3 6 0 0.471703 3.218825 0.092143 4 6 0 -0.299735 4.555033 0.109734 5 6 0 -1.793957 4.441701 0.159774 6 6 0 -2.444528 3.268888 0.169736 7 1 0 -2.308207 1.091760 0.136990 8 1 0 0.184942 1.046451 0.069854 9 1 0 1.153927 3.180581 0.968068 10 1 0 0.037198 5.157941 0.979513 11 1 0 -2.323194 5.392801 0.186340 12 1 0 -3.530222 3.209708 0.205023 13 1 0 -0.022869 5.147309 -0.788266 14 1 0 1.131680 3.191749 -0.800612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341116 0.000000 3 C 2.501540 1.499356 0.000000 4 C 2.917837 2.575587 1.543009 0.000000 5 C 2.440121 2.842256 2.575503 1.499350 0.000000 6 C 1.461922 2.439982 2.917693 2.501582 1.341205 7 H 1.087822 2.129292 3.500617 4.003619 3.389258 8 H 2.127327 1.088726 2.191333 3.542125 3.930884 9 H 3.210867 2.129120 1.110917 2.176922 3.306627 10 H 3.706363 3.323280 2.176324 1.110646 2.130282 11 H 3.444464 3.930914 3.542103 2.191372 1.088756 12 H 2.181612 3.389135 4.003527 3.500718 2.129429 13 H 3.687228 3.306739 2.176872 1.110788 2.129183 14 H 3.222327 2.130309 1.110547 2.176286 3.323262 6 7 8 9 10 6 C 0.000000 7 H 2.181637 0.000000 8 H 3.444316 2.494464 0.000000 9 H 3.687006 4.127982 2.510026 0.000000 10 H 3.222301 4.769129 4.213509 2.270940 0.000000 11 H 2.127441 4.301350 5.019469 4.194685 2.501145 12 H 1.087878 2.446151 4.301208 4.745981 4.137865 13 H 3.211023 4.746193 4.194830 2.887487 1.768831 14 H 3.706317 4.137859 2.501266 1.768855 2.869258 11 12 13 14 11 H 0.000000 12 H 2.494626 0.000000 13 H 2.510303 4.128250 0.000000 14 H 4.213651 4.769167 2.270980 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284269 -0.729566 -0.003245 2 6 0 -0.135110 -1.420961 -0.002187 3 6 0 1.216876 -0.772798 0.007139 4 6 0 1.218656 0.770144 -0.007206 5 6 0 -0.131889 1.421290 0.002146 6 6 0 -1.282619 0.732341 0.003205 7 1 0 -2.254945 -1.220601 -0.008669 8 1 0 -0.119315 -2.509565 -0.006086 9 1 0 1.770306 -1.129348 0.901971 10 1 0 1.794747 1.141189 0.866853 11 1 0 -0.113718 2.509886 0.006527 12 1 0 -2.252286 1.225487 0.008747 13 1 0 1.773057 1.125441 -0.901775 14 1 0 1.792278 -1.145187 -0.866676 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0720310 4.9686980 2.5911335 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6248651415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000010 0.000325 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317093021991E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066846 -0.000007121 0.000014876 2 6 0.000045167 0.000036507 -0.000003862 3 6 0.000040838 0.000035893 0.000089604 4 6 0.000040707 -0.000005328 -0.000006971 5 6 -0.000008984 -0.000072075 0.000024667 6 6 -0.000035792 0.000041339 -0.000017988 7 1 -0.000005383 -0.000009070 -0.000009662 8 1 0.000014048 -0.000036218 -0.000024571 9 1 -0.000041138 -0.000003517 -0.000025047 10 1 0.000001785 0.000012814 -0.000017346 11 1 -0.000017294 0.000009164 0.000005264 12 1 0.000019548 0.000013348 0.000007920 13 1 -0.000018808 -0.000007124 -0.000018987 14 1 0.000032153 -0.000008611 -0.000017897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089604 RMS 0.000030233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082645 RMS 0.000017956 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.32D-07 DEPred=-3.89D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.33D-03 DXMaxT set to 2.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00596 0.00820 0.01872 0.02156 0.02190 Eigenvalues --- 0.02344 0.02645 0.04251 0.04610 0.06591 Eigenvalues --- 0.06811 0.10524 0.10543 0.10689 0.12826 Eigenvalues --- 0.15825 0.15998 0.16056 0.16106 0.21372 Eigenvalues --- 0.21984 0.22009 0.33735 0.33893 0.36184 Eigenvalues --- 0.36533 0.37232 0.37246 0.37473 0.38315 Eigenvalues --- 0.43600 0.44192 0.46575 0.49789 0.50618 Eigenvalues --- 0.72990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.39039529D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20747 -0.12485 -0.12283 0.04410 -0.00390 Iteration 1 RMS(Cart)= 0.00057932 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53434 0.00008 0.00003 0.00010 0.00012 2.53447 R2 2.76263 0.00001 0.00001 0.00002 0.00003 2.76266 R3 2.05569 0.00001 0.00004 0.00001 0.00005 2.05573 R4 2.83337 0.00002 0.00003 0.00004 0.00006 2.83344 R5 2.05739 0.00004 -0.00006 0.00009 0.00003 2.05742 R6 2.91587 -0.00001 -0.00004 -0.00001 -0.00004 2.91582 R7 2.09933 -0.00004 -0.00005 -0.00010 -0.00016 2.09917 R8 2.09863 0.00003 0.00005 0.00008 0.00013 2.09876 R9 2.83336 0.00003 0.00003 0.00004 0.00008 2.83344 R10 2.09882 -0.00001 0.00003 0.00002 0.00004 2.09886 R11 2.09908 0.00001 -0.00005 0.00000 -0.00005 2.09903 R12 2.53451 -0.00004 0.00008 -0.00018 -0.00010 2.53441 R13 2.05745 0.00002 -0.00007 0.00004 -0.00003 2.05742 R14 2.05579 -0.00002 0.00004 -0.00007 -0.00003 2.05576 A1 2.11129 -0.00001 0.00000 -0.00002 -0.00001 2.11128 A2 2.13162 0.00000 0.00006 -0.00002 0.00005 2.13167 A3 2.04027 0.00001 -0.00006 0.00003 -0.00003 2.04024 A4 2.15291 0.00001 0.00002 0.00003 0.00005 2.15296 A5 2.12693 -0.00001 0.00006 -0.00006 0.00000 2.12693 A6 2.00334 0.00000 -0.00008 0.00003 -0.00005 2.00330 A7 2.01890 -0.00002 -0.00002 -0.00008 -0.00010 2.01880 A8 1.89175 0.00001 0.00017 0.00007 0.00023 1.89199 A9 1.89373 0.00000 -0.00009 -0.00013 -0.00022 1.89350 A10 1.90482 0.00001 0.00002 0.00011 0.00013 1.90496 A11 1.90434 0.00001 -0.00003 0.00003 0.00000 1.90434 A12 1.84216 0.00000 -0.00005 0.00000 -0.00004 1.84212 A13 2.01880 0.00000 0.00002 0.00000 0.00002 2.01882 A14 1.90429 0.00000 -0.00005 0.00004 -0.00001 1.90428 A15 1.90489 0.00001 0.00004 0.00008 0.00013 1.90501 A16 1.89360 -0.00001 -0.00005 -0.00010 -0.00015 1.89345 A17 1.89197 -0.00001 0.00008 -0.00002 0.00007 1.89204 A18 1.84216 0.00000 -0.00005 0.00000 -0.00005 1.84211 A19 2.15286 0.00003 0.00000 0.00010 0.00009 2.15295 A20 2.00338 -0.00001 -0.00006 0.00003 -0.00004 2.00334 A21 2.12695 -0.00003 0.00007 -0.00012 -0.00006 2.12689 A22 2.11138 -0.00002 -0.00003 -0.00005 -0.00008 2.11131 A23 2.04016 0.00002 -0.00004 0.00011 0.00007 2.04024 A24 2.13164 0.00000 0.00007 -0.00007 0.00000 2.13164 D1 0.00131 0.00000 -0.00055 0.00006 -0.00049 0.00082 D2 3.14068 0.00000 0.00009 0.00009 0.00018 3.14086 D3 -3.14006 0.00000 -0.00051 -0.00006 -0.00057 -3.14063 D4 -0.00069 0.00000 0.00013 -0.00003 0.00010 -0.00059 D5 0.00714 0.00001 0.00055 0.00046 0.00100 0.00814 D6 -3.13455 0.00001 0.00082 0.00043 0.00125 -3.13330 D7 -3.13467 0.00001 0.00050 0.00058 0.00108 -3.13359 D8 0.00683 0.00001 0.00078 0.00054 0.00133 0.00816 D9 -0.01646 -0.00001 0.00009 -0.00068 -0.00059 -0.01704 D10 2.12853 -0.00001 0.00024 -0.00054 -0.00030 2.12824 D11 -2.16236 -0.00001 0.00022 -0.00056 -0.00034 -2.16271 D12 3.12721 -0.00002 -0.00051 -0.00071 -0.00121 3.12600 D13 -1.01098 -0.00001 -0.00036 -0.00056 -0.00092 -1.01191 D14 0.98131 -0.00001 -0.00038 -0.00059 -0.00097 0.98034 D15 0.02276 0.00002 0.00036 0.00079 0.00115 0.02391 D16 2.16278 0.00001 0.00027 0.00068 0.00095 2.16373 D17 -2.11558 0.00002 0.00020 0.00075 0.00095 -2.11464 D18 -2.11531 0.00001 0.00013 0.00067 0.00080 -2.11451 D19 0.02471 0.00001 0.00004 0.00056 0.00060 0.02531 D20 2.02953 0.00001 -0.00002 0.00063 0.00060 2.03013 D21 2.16306 0.00000 0.00019 0.00059 0.00078 2.16384 D22 -1.98011 0.00000 0.00011 0.00048 0.00058 -1.97953 D23 0.02471 0.00001 0.00004 0.00054 0.00058 0.02530 D24 -0.01647 -0.00001 -0.00038 -0.00035 -0.00073 -0.01721 D25 3.12673 -0.00001 -0.00006 -0.00039 -0.00045 3.12628 D26 -2.16215 -0.00001 -0.00029 -0.00032 -0.00061 -2.16276 D27 0.98105 -0.00001 0.00003 -0.00035 -0.00032 0.98073 D28 2.12870 -0.00001 -0.00025 -0.00026 -0.00050 2.12820 D29 -1.01128 0.00000 0.00007 -0.00029 -0.00022 -1.01150 D30 0.00133 0.00000 -0.00006 -0.00028 -0.00034 0.00099 D31 -3.14017 0.00000 -0.00035 -0.00025 -0.00060 -3.14076 D32 3.14120 -0.00001 -0.00040 -0.00025 -0.00064 3.14056 D33 -0.00029 0.00000 -0.00069 -0.00021 -0.00091 -0.00120 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.270027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714189 2.003042 0.132729 2 6 0 -0.373680 1.980572 0.096663 3 6 0 0.471794 3.218847 0.092622 4 6 0 -0.299719 4.554995 0.109431 5 6 0 -1.793964 4.441620 0.159922 6 6 0 -2.444582 3.268898 0.170080 7 1 0 -2.308325 1.091778 0.135842 8 1 0 0.184964 1.046482 0.069257 9 1 0 1.153623 3.180798 0.968758 10 1 0 0.037254 5.158474 0.978827 11 1 0 -2.323185 5.392713 0.186369 12 1 0 -3.530233 3.209782 0.206246 13 1 0 -0.023050 5.146814 -0.788898 14 1 0 1.132197 3.191508 -0.799894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341182 0.000000 3 C 2.501662 1.499390 0.000000 4 C 2.917830 2.575518 1.542986 0.000000 5 C 2.440034 2.842177 2.575531 1.499390 0.000000 6 C 1.461936 2.440043 2.917834 2.501632 1.341151 7 H 1.087847 2.129399 3.500765 4.003633 3.389188 8 H 2.127397 1.088741 2.191344 3.542061 3.930819 9 H 3.210981 2.129260 1.110834 2.176939 3.306381 10 H 3.706775 3.323574 2.176312 1.110670 2.130221 11 H 3.444361 3.930817 3.542088 2.191370 1.088739 12 H 2.181660 3.389217 4.003650 3.500742 2.129367 13 H 3.686820 3.306395 2.176925 1.110761 2.129247 14 H 3.222445 2.130223 1.110615 2.176317 3.323619 6 7 8 9 10 6 C 0.000000 7 H 2.181648 0.000000 8 H 3.444388 2.494590 0.000000 9 H 3.686831 4.128298 2.510520 0.000000 10 H 3.222434 4.769736 4.213979 2.271031 0.000000 11 H 2.127344 4.301258 5.019387 4.194388 2.500906 12 H 1.087861 2.446212 4.301316 4.745605 4.137783 13 H 3.210922 4.745623 4.194332 2.887755 1.768792 14 H 3.706776 4.137833 2.500762 1.768814 2.869095 11 12 13 14 11 H 0.000000 12 H 2.494504 0.000000 13 H 2.510424 4.128285 0.000000 14 H 4.213986 4.769791 2.271109 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283347 -0.731213 -0.003533 2 6 0 -0.133216 -1.421116 -0.002115 3 6 0 1.217970 -0.771215 0.007590 4 6 0 1.217649 0.771696 -0.007620 5 6 0 -0.133796 1.421057 0.002177 6 6 0 -1.283622 0.730707 0.003489 7 1 0 -2.253412 -1.223499 -0.009756 8 1 0 -0.115978 -2.509712 -0.006594 9 1 0 1.771636 -1.126622 0.902627 10 1 0 1.793600 1.144008 0.866023 11 1 0 -0.117039 2.509659 0.006381 12 1 0 -2.253884 1.222634 0.009905 13 1 0 1.771173 1.127368 -0.902549 14 1 0 1.794074 -1.143331 -0.865966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0721749 4.9684141 2.5910980 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6243139365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000004 -0.000655 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317091228721E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003996 -0.000011190 0.000028864 2 6 -0.000022083 0.000036922 -0.000038400 3 6 0.000011684 0.000011495 0.000026778 4 6 0.000018138 0.000005947 0.000026764 5 6 0.000038886 -0.000008235 -0.000004061 6 6 -0.000033705 -0.000027332 -0.000000574 7 1 0.000011133 0.000001598 -0.000000184 8 1 0.000004440 -0.000028955 -0.000007201 9 1 -0.000034672 -0.000010729 0.000004995 10 1 0.000006790 0.000008401 -0.000023305 11 1 -0.000018373 0.000023951 0.000023595 12 1 0.000010858 0.000006132 -0.000011251 13 1 -0.000019569 -0.000010569 -0.000030728 14 1 0.000022477 0.000002565 0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038886 RMS 0.000019885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030427 RMS 0.000010234 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.79D-07 DEPred=-1.27D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.38D-03 DXMaxT set to 2.07D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00391 0.00627 0.01594 0.02158 0.02199 Eigenvalues --- 0.02344 0.03368 0.04236 0.04992 0.06594 Eigenvalues --- 0.06780 0.10516 0.10580 0.10648 0.12858 Eigenvalues --- 0.15601 0.15999 0.16057 0.16172 0.20683 Eigenvalues --- 0.21998 0.22073 0.33646 0.33935 0.35193 Eigenvalues --- 0.36959 0.37222 0.37250 0.37408 0.38565 Eigenvalues --- 0.43889 0.44294 0.46642 0.50071 0.57120 Eigenvalues --- 0.72698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.39139638D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70750 -0.48218 -0.29267 0.07203 -0.00467 Iteration 1 RMS(Cart)= 0.00096231 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53447 -0.00001 0.00000 0.00000 0.00000 2.53447 R2 2.76266 0.00000 0.00004 -0.00001 0.00003 2.76269 R3 2.05573 -0.00001 0.00004 -0.00002 0.00002 2.05576 R4 2.83344 0.00000 0.00008 0.00000 0.00008 2.83352 R5 2.05742 0.00003 0.00003 0.00005 0.00008 2.05750 R6 2.91582 0.00000 -0.00003 -0.00004 -0.00007 2.91576 R7 2.09917 -0.00002 -0.00017 -0.00007 -0.00023 2.09894 R8 2.09876 0.00001 0.00014 0.00004 0.00018 2.09894 R9 2.83344 0.00000 0.00009 0.00000 0.00009 2.83353 R10 2.09886 -0.00001 0.00003 0.00000 0.00003 2.09889 R11 2.09903 0.00001 -0.00003 0.00000 -0.00003 2.09900 R12 2.53441 0.00003 -0.00004 0.00008 0.00004 2.53445 R13 2.05742 0.00003 -0.00002 0.00006 0.00004 2.05746 R14 2.05576 -0.00001 -0.00003 -0.00002 -0.00005 2.05571 A1 2.11128 0.00000 -0.00001 -0.00002 -0.00003 2.11125 A2 2.13167 -0.00001 0.00003 -0.00003 0.00000 2.13167 A3 2.04024 0.00001 -0.00002 0.00005 0.00003 2.04027 A4 2.15296 0.00001 0.00010 0.00003 0.00013 2.15309 A5 2.12693 -0.00002 -0.00005 -0.00007 -0.00012 2.12681 A6 2.00330 0.00001 -0.00005 0.00004 -0.00001 2.00329 A7 2.01880 0.00000 -0.00010 0.00000 -0.00011 2.01870 A8 1.89199 -0.00001 0.00024 -0.00002 0.00023 1.89221 A9 1.89350 0.00000 -0.00025 -0.00003 -0.00028 1.89322 A10 1.90496 0.00000 0.00013 0.00005 0.00019 1.90514 A11 1.90434 0.00000 0.00002 -0.00002 0.00000 1.90433 A12 1.84212 0.00000 -0.00004 0.00002 -0.00002 1.84210 A13 2.01882 -0.00001 -0.00001 -0.00003 -0.00004 2.01878 A14 1.90428 0.00000 0.00002 0.00000 0.00001 1.90429 A15 1.90501 0.00000 0.00013 0.00004 0.00018 1.90519 A16 1.89345 0.00000 -0.00013 -0.00003 -0.00016 1.89329 A17 1.89204 0.00000 0.00003 0.00000 0.00002 1.89207 A18 1.84211 0.00000 -0.00004 0.00002 -0.00002 1.84209 A19 2.15295 0.00001 0.00010 0.00002 0.00013 2.15308 A20 2.00334 0.00000 -0.00006 0.00001 -0.00005 2.00329 A21 2.12689 -0.00001 -0.00005 -0.00004 -0.00008 2.12681 A22 2.11131 -0.00001 -0.00010 -0.00003 -0.00013 2.11118 A23 2.04024 0.00001 0.00008 0.00004 0.00011 2.04035 A24 2.13164 0.00000 0.00002 -0.00001 0.00002 2.13166 D1 0.00082 0.00001 -0.00046 0.00006 -0.00040 0.00042 D2 3.14086 0.00000 0.00024 -0.00004 0.00020 3.14106 D3 -3.14063 0.00000 -0.00030 -0.00024 -0.00054 -3.14117 D4 -0.00059 0.00000 0.00040 -0.00034 0.00006 -0.00053 D5 0.00814 0.00000 0.00090 0.00040 0.00130 0.00944 D6 -3.13330 -0.00001 0.00115 0.00033 0.00148 -3.13182 D7 -3.13359 0.00000 0.00075 0.00069 0.00144 -3.13215 D8 0.00816 0.00000 0.00100 0.00062 0.00162 0.00977 D9 -0.01704 -0.00001 -0.00050 -0.00080 -0.00130 -0.01835 D10 2.12824 -0.00001 -0.00021 -0.00074 -0.00095 2.12728 D11 -2.16271 -0.00001 -0.00026 -0.00074 -0.00100 -2.16371 D12 3.12600 -0.00001 -0.00115 -0.00071 -0.00186 3.12414 D13 -1.01191 0.00000 -0.00086 -0.00065 -0.00151 -1.01342 D14 0.98034 0.00000 -0.00091 -0.00065 -0.00156 0.97878 D15 0.02391 0.00001 0.00101 0.00106 0.00207 0.02598 D16 2.16373 0.00001 0.00085 0.00100 0.00185 2.16558 D17 -2.11464 0.00002 0.00088 0.00105 0.00193 -2.11271 D18 -2.11451 0.00001 0.00066 0.00104 0.00170 -2.11280 D19 0.02531 0.00001 0.00050 0.00098 0.00148 0.02679 D20 2.03013 0.00002 0.00053 0.00103 0.00156 2.03169 D21 2.16384 0.00001 0.00062 0.00100 0.00163 2.16547 D22 -1.97953 0.00001 0.00046 0.00094 0.00140 -1.97812 D23 0.02530 0.00002 0.00049 0.00099 0.00148 0.02678 D24 -0.01721 -0.00001 -0.00065 -0.00070 -0.00136 -0.01857 D25 3.12628 -0.00001 -0.00031 -0.00073 -0.00104 3.12524 D26 -2.16276 -0.00001 -0.00057 -0.00066 -0.00123 -2.16398 D27 0.98073 -0.00001 -0.00022 -0.00068 -0.00090 0.97983 D28 2.12820 -0.00001 -0.00047 -0.00067 -0.00113 2.12706 D29 -1.01150 -0.00001 -0.00012 -0.00069 -0.00081 -1.01231 D30 0.00099 0.00000 -0.00030 -0.00004 -0.00034 0.00065 D31 -3.14076 0.00000 -0.00057 0.00004 -0.00053 -3.14129 D32 3.14056 0.00000 -0.00067 -0.00001 -0.00068 3.13988 D33 -0.00120 0.00001 -0.00094 0.00007 -0.00087 -0.00207 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-1.577197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714234 2.003037 0.132273 2 6 0 -0.373715 1.980649 0.096528 3 6 0 0.471886 3.218892 0.093370 4 6 0 -0.299666 4.554993 0.108906 5 6 0 -1.793926 4.441550 0.160245 6 6 0 -2.444650 3.268864 0.170631 7 1 0 -2.308345 1.091738 0.134240 8 1 0 0.184875 1.046505 0.068199 9 1 0 1.152829 3.181010 0.970047 10 1 0 0.037516 5.159475 0.977543 11 1 0 -2.323146 5.392664 0.186799 12 1 0 -3.530240 3.209818 0.207900 13 1 0 -0.023461 5.145922 -0.790131 14 1 0 1.133181 3.191207 -0.798595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341182 0.000000 3 C 2.501787 1.499432 0.000000 4 C 2.917881 2.575439 1.542952 0.000000 5 C 2.439975 2.842022 2.575513 1.499439 0.000000 6 C 1.461951 2.440034 2.917988 2.501778 1.341171 7 H 1.087859 2.129408 3.500877 4.003695 3.389180 8 H 2.127363 1.088783 2.191409 3.542022 3.930706 9 H 3.210846 2.129374 1.110711 2.176955 3.305768 10 H 3.707588 3.324189 2.176304 1.110685 2.130158 11 H 3.444317 3.930684 3.542064 2.191400 1.088760 12 H 2.181724 3.389235 4.003775 3.500844 2.129371 13 H 3.686091 3.305721 2.177013 1.110744 2.129296 14 H 3.222737 2.130125 1.110711 2.176354 3.324257 6 7 8 9 10 6 C 0.000000 7 H 2.181693 0.000000 8 H 3.444383 2.494505 0.000000 9 H 3.686277 4.128360 2.511249 0.000000 10 H 3.222835 4.770819 4.214871 2.271189 0.000000 11 H 2.127334 4.301273 5.019296 4.193720 2.500476 12 H 1.087833 2.446368 4.301339 4.744769 4.137922 13 H 3.210695 4.744635 4.193489 2.888384 1.768778 14 H 3.707601 4.137880 2.500072 1.768780 2.868663 11 12 13 14 11 H 0.000000 12 H 2.494462 0.000000 13 H 2.510742 4.128203 0.000000 14 H 4.214690 4.770836 2.271299 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283033 -0.731818 -0.003935 2 6 0 -0.132530 -1.421098 -0.002135 3 6 0 1.218423 -0.770625 0.008352 4 6 0 1.217333 0.772236 -0.008318 5 6 0 -0.134486 1.420920 0.002274 6 6 0 -1.284061 0.730111 0.003917 7 1 0 -2.252836 -1.224633 -0.011224 8 1 0 -0.114827 -2.509725 -0.007406 9 1 0 1.771580 -1.125061 0.903936 10 1 0 1.793821 1.145677 0.864509 11 1 0 -0.118239 2.509551 0.006455 12 1 0 -2.254491 1.221629 0.011396 13 1 0 1.769839 1.127510 -0.904013 14 1 0 1.795275 -1.143305 -0.864591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724373 4.9679911 2.5910633 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6236307711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000004 -0.000239 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317088854567E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001811 0.000001279 0.000041961 2 6 0.000001043 0.000019066 -0.000071037 3 6 -0.000019677 -0.000023248 -0.000066907 4 6 -0.000025809 0.000012649 0.000058443 5 6 0.000032189 -0.000003641 -0.000029073 6 6 0.000018006 -0.000011694 0.000011816 7 1 0.000014433 0.000009112 0.000010902 8 1 0.000001562 -0.000009937 0.000010402 9 1 -0.000018464 -0.000017879 0.000049601 10 1 0.000016881 0.000005001 -0.000029744 11 1 -0.000010719 0.000017235 0.000041024 12 1 0.000003016 0.000001334 -0.000028223 13 1 -0.000019729 -0.000017841 -0.000038164 14 1 0.000009078 0.000018564 0.000039000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071037 RMS 0.000027285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032409 RMS 0.000013160 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.37D-07 DEPred=-1.58D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.47D-03 DXMaxT set to 2.07D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00608 0.01452 0.02160 0.02208 Eigenvalues --- 0.02315 0.03248 0.04293 0.05415 0.06594 Eigenvalues --- 0.06714 0.10508 0.10538 0.11004 0.12985 Eigenvalues --- 0.15516 0.16013 0.16065 0.16168 0.21941 Eigenvalues --- 0.22009 0.23111 0.33655 0.33875 0.35472 Eigenvalues --- 0.37141 0.37237 0.37271 0.37890 0.40048 Eigenvalues --- 0.43915 0.44432 0.48360 0.50770 0.58737 Eigenvalues --- 0.76806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.48298005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83804 -0.17225 -0.63045 -0.10646 0.07112 Iteration 1 RMS(Cart)= 0.00197088 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53447 -0.00002 0.00005 0.00002 0.00007 2.53453 R2 2.76269 -0.00001 0.00005 -0.00001 0.00005 2.76273 R3 2.05576 -0.00002 0.00005 -0.00001 0.00004 2.05579 R4 2.83352 -0.00003 0.00013 0.00000 0.00014 2.83365 R5 2.05750 0.00001 0.00014 0.00005 0.00020 2.05770 R6 2.91576 0.00000 -0.00008 -0.00003 -0.00011 2.91564 R7 2.09894 0.00003 -0.00035 -0.00005 -0.00040 2.09854 R8 2.09894 -0.00003 0.00026 0.00004 0.00030 2.09924 R9 2.83353 -0.00003 0.00015 0.00000 0.00016 2.83369 R10 2.09889 -0.00002 0.00000 0.00001 0.00001 2.09890 R11 2.09900 0.00002 -0.00001 0.00000 -0.00001 2.09899 R12 2.53445 0.00000 -0.00002 0.00005 0.00003 2.53448 R13 2.05746 0.00002 0.00006 0.00006 0.00012 2.05758 R14 2.05571 0.00000 -0.00010 -0.00002 -0.00012 2.05559 A1 2.11125 0.00000 -0.00005 -0.00002 -0.00007 2.11117 A2 2.13167 -0.00001 0.00001 -0.00002 -0.00002 2.13165 A3 2.04027 0.00001 0.00004 0.00004 0.00009 2.04036 A4 2.15309 -0.00001 0.00022 0.00003 0.00024 2.15333 A5 2.12681 0.00000 -0.00019 -0.00006 -0.00025 2.12656 A6 2.00329 0.00001 -0.00003 0.00003 0.00001 2.00330 A7 2.01870 0.00001 -0.00019 -0.00002 -0.00021 2.01848 A8 1.89221 -0.00002 0.00033 -0.00004 0.00029 1.89250 A9 1.89322 0.00001 -0.00041 0.00000 -0.00041 1.89282 A10 1.90514 0.00000 0.00027 0.00005 0.00032 1.90547 A11 1.90433 -0.00001 0.00003 -0.00001 0.00001 1.90435 A12 1.84210 0.00001 -0.00001 0.00002 0.00001 1.84211 A13 2.01878 0.00000 -0.00005 -0.00003 -0.00008 2.01871 A14 1.90429 0.00000 0.00007 -0.00003 0.00004 1.90433 A15 1.90519 0.00000 0.00023 0.00007 0.00030 1.90549 A16 1.89329 0.00001 -0.00019 -0.00003 -0.00022 1.89307 A17 1.89207 0.00000 -0.00005 -0.00001 -0.00006 1.89201 A18 1.84209 0.00000 -0.00001 0.00002 0.00001 1.84210 A19 2.15308 -0.00001 0.00024 0.00003 0.00026 2.15334 A20 2.00329 0.00001 -0.00008 0.00001 -0.00006 2.00323 A21 2.12681 0.00000 -0.00016 -0.00004 -0.00020 2.12661 A22 2.11118 0.00001 -0.00022 -0.00003 -0.00025 2.11093 A23 2.04035 0.00000 0.00020 0.00004 0.00024 2.04060 A24 2.13166 -0.00001 0.00001 -0.00001 0.00000 2.13166 D1 0.00042 0.00001 -0.00046 0.00016 -0.00029 0.00013 D2 3.14106 0.00000 0.00043 -0.00006 0.00037 3.14143 D3 -3.14117 0.00001 -0.00048 -0.00002 -0.00050 3.14152 D4 -0.00053 -0.00001 0.00041 -0.00025 0.00016 -0.00037 D5 0.00944 -0.00001 0.00147 0.00075 0.00222 0.01166 D6 -3.13182 -0.00001 0.00171 0.00066 0.00237 -3.12946 D7 -3.13215 -0.00001 0.00149 0.00092 0.00241 -3.12974 D8 0.00977 -0.00001 0.00173 0.00083 0.00256 0.01233 D9 -0.01835 -0.00001 -0.00150 -0.00151 -0.00301 -0.02136 D10 2.12728 -0.00002 -0.00103 -0.00148 -0.00251 2.12477 D11 -2.16371 -0.00001 -0.00108 -0.00148 -0.00255 -2.16626 D12 3.12414 0.00001 -0.00233 -0.00130 -0.00363 3.12051 D13 -1.01342 0.00000 -0.00185 -0.00127 -0.00313 -1.01655 D14 0.97878 0.00000 -0.00190 -0.00127 -0.00317 0.97561 D15 0.02598 0.00000 0.00242 0.00193 0.00434 0.03033 D16 2.16558 0.00001 0.00218 0.00185 0.00403 2.16961 D17 -2.11271 0.00001 0.00233 0.00190 0.00423 -2.10847 D18 -2.11280 0.00002 0.00191 0.00195 0.00386 -2.10895 D19 0.02679 0.00002 0.00167 0.00188 0.00354 0.03034 D20 2.03169 0.00003 0.00182 0.00193 0.00374 2.03544 D21 2.16547 0.00002 0.00176 0.00191 0.00366 2.16913 D22 -1.97812 0.00002 0.00152 0.00183 0.00335 -1.97478 D23 0.02678 0.00002 0.00167 0.00188 0.00355 0.03033 D24 -0.01857 0.00000 -0.00163 -0.00121 -0.00283 -0.02140 D25 3.12524 -0.00001 -0.00109 -0.00122 -0.00231 3.12293 D26 -2.16398 0.00000 -0.00153 -0.00113 -0.00266 -2.16664 D27 0.97983 -0.00001 -0.00099 -0.00114 -0.00214 0.97769 D28 2.12706 -0.00001 -0.00139 -0.00114 -0.00253 2.12453 D29 -1.01231 -0.00002 -0.00086 -0.00115 -0.00201 -1.01432 D30 0.00065 0.00000 -0.00033 -0.00015 -0.00048 0.00017 D31 -3.14129 0.00001 -0.00058 -0.00006 -0.00064 3.14126 D32 3.13988 0.00001 -0.00090 -0.00014 -0.00104 3.13884 D33 -0.00207 0.00002 -0.00115 -0.00004 -0.00119 -0.00326 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005622 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-2.992355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714328 2.003033 0.131402 2 6 0 -0.373763 1.980807 0.095994 3 6 0 0.472076 3.218979 0.094809 4 6 0 -0.299567 4.554986 0.107830 5 6 0 -1.793837 4.441399 0.160950 6 6 0 -2.444771 3.268813 0.171715 7 1 0 -2.308373 1.091665 0.131458 8 1 0 0.184720 1.046533 0.065887 9 1 0 1.150955 3.181290 0.972828 10 1 0 0.038166 5.161535 0.974820 11 1 0 -2.323088 5.392556 0.187983 12 1 0 -3.530243 3.209944 0.210874 13 1 0 -0.024445 5.144023 -0.792771 14 1 0 1.135404 3.190760 -0.795827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341218 0.000000 3 C 2.502045 1.499504 0.000000 4 C 2.917973 2.575275 1.542892 0.000000 5 C 2.439840 2.841714 2.575470 1.499523 0.000000 6 C 1.461975 2.440035 2.918287 2.502044 1.341189 7 H 1.087879 2.129448 3.501100 4.003804 3.389149 8 H 2.127338 1.088888 2.191559 3.541967 3.930501 9 H 3.210317 2.129498 1.110502 2.176988 3.304364 10 H 3.709275 3.325514 2.176286 1.110692 2.130074 11 H 3.444220 3.930440 3.542042 2.191481 1.088824 12 H 2.181856 3.389298 4.004012 3.501003 2.129338 13 H 3.684510 3.304218 2.177183 1.110738 2.129322 14 H 3.223573 2.130004 1.110871 2.176431 3.325654 6 7 8 9 10 6 C 0.000000 7 H 2.181788 0.000000 8 H 3.444409 2.494363 0.000000 9 H 3.684927 4.128121 2.512636 0.000000 10 H 3.223717 4.772980 4.216737 2.271491 0.000000 11 H 2.127288 4.301287 5.019156 4.192213 2.499601 12 H 1.087772 2.446708 4.301432 4.742891 4.138341 13 H 3.210081 4.742586 4.191714 2.889849 1.768787 14 H 3.709433 4.138316 2.498812 1.768749 2.867591 11 12 13 14 11 H 0.000000 12 H 2.494302 0.000000 13 H 2.511455 4.127782 0.000000 14 H 4.216273 4.773058 2.271673 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282262 -0.733278 -0.004661 2 6 0 -0.130845 -1.421100 -0.002353 3 6 0 1.219483 -0.769197 0.009902 4 6 0 1.216529 0.773568 -0.009718 5 6 0 -0.136157 1.420605 0.002500 6 6 0 -1.285070 0.728664 0.004733 7 1 0 -2.251430 -1.227355 -0.013698 8 1 0 -0.112003 -2.509804 -0.009097 9 1 0 1.771350 -1.121515 0.906858 10 1 0 1.794142 1.149406 0.861342 11 1 0 -0.121188 2.509317 0.006850 12 1 0 -2.255917 1.219193 0.013984 13 1 0 1.766754 1.128096 -0.907104 14 1 0 1.798219 -1.142902 -0.861558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0729413 4.9671916 2.5910085 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6223372139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000004 -0.000581 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317084795242E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030868 0.000022405 0.000060514 2 6 0.000004955 -0.000028986 -0.000108515 3 6 -0.000081748 -0.000087423 -0.000231542 4 6 -0.000104839 0.000023354 0.000095393 5 6 0.000019794 0.000038635 -0.000059058 6 6 0.000108829 -0.000006462 0.000023253 7 1 0.000020543 0.000024221 0.000022678 8 1 -0.000011361 0.000038710 0.000036466 9 1 0.000013475 -0.000028075 0.000126066 10 1 0.000037400 0.000002767 -0.000038054 11 1 0.000011858 -0.000001252 0.000064929 12 1 -0.000017252 -0.000012343 -0.000049028 13 1 -0.000017972 -0.000032919 -0.000043435 14 1 -0.000014550 0.000047369 0.000100333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231542 RMS 0.000063874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108865 RMS 0.000033411 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.06D-07 DEPred=-2.99D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.58D-02 DXMaxT set to 2.07D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00614 0.01349 0.02161 0.02210 Eigenvalues --- 0.02280 0.02828 0.04310 0.05167 0.06592 Eigenvalues --- 0.06808 0.10510 0.10533 0.11150 0.12976 Eigenvalues --- 0.15835 0.16020 0.16115 0.16217 0.21981 Eigenvalues --- 0.22023 0.24749 0.33775 0.33882 0.35952 Eigenvalues --- 0.37061 0.37236 0.37271 0.37898 0.42496 Eigenvalues --- 0.43941 0.44576 0.49591 0.53321 0.61138 Eigenvalues --- 0.90485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.35756064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72726 0.00000 -0.52097 -0.42804 0.22175 Iteration 1 RMS(Cart)= 0.00375065 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53453 -0.00008 0.00014 -0.00002 0.00012 2.53465 R2 2.76273 -0.00002 0.00005 0.00001 0.00006 2.76279 R3 2.05579 -0.00003 0.00004 0.00000 0.00004 2.05583 R4 2.83365 -0.00008 0.00015 0.00005 0.00019 2.83384 R5 2.05770 -0.00004 0.00026 0.00012 0.00038 2.05808 R6 2.91564 0.00001 -0.00013 -0.00004 -0.00018 2.91546 R7 2.09854 0.00011 -0.00046 -0.00011 -0.00057 2.09797 R8 2.09924 -0.00009 0.00034 0.00008 0.00042 2.09966 R9 2.83369 -0.00009 0.00017 0.00005 0.00022 2.83391 R10 2.09890 -0.00002 0.00000 -0.00001 -0.00001 2.09890 R11 2.09899 0.00001 -0.00001 0.00002 0.00002 2.09901 R12 2.53448 -0.00002 0.00000 0.00008 0.00008 2.53456 R13 2.05758 -0.00001 0.00016 0.00012 0.00027 2.05785 R14 2.05559 0.00002 -0.00015 -0.00005 -0.00021 2.05539 A1 2.11117 0.00001 -0.00009 -0.00004 -0.00014 2.11103 A2 2.13165 -0.00001 -0.00002 -0.00004 -0.00007 2.13159 A3 2.04036 0.00000 0.00012 0.00009 0.00021 2.04056 A4 2.15333 -0.00005 0.00028 0.00011 0.00038 2.15371 A5 2.12656 0.00003 -0.00030 -0.00016 -0.00046 2.12610 A6 2.00330 0.00001 0.00002 0.00005 0.00008 2.00337 A7 2.01848 0.00004 -0.00025 -0.00009 -0.00035 2.01813 A8 1.89250 -0.00004 0.00031 -0.00007 0.00024 1.89274 A9 1.89282 0.00002 -0.00046 -0.00001 -0.00047 1.89235 A10 1.90547 -0.00001 0.00038 0.00011 0.00049 1.90595 A11 1.90435 -0.00003 0.00002 0.00003 0.00005 1.90440 A12 1.84211 0.00001 0.00003 0.00004 0.00007 1.84218 A13 2.01871 0.00000 -0.00008 -0.00007 -0.00017 2.01854 A14 1.90433 -0.00001 0.00006 -0.00001 0.00005 1.90438 A15 1.90549 -0.00002 0.00033 0.00017 0.00051 1.90600 A16 1.89307 0.00002 -0.00025 -0.00004 -0.00028 1.89279 A17 1.89201 0.00000 -0.00008 -0.00009 -0.00017 1.89184 A18 1.84210 0.00001 0.00003 0.00005 0.00008 1.84218 A19 2.15334 -0.00006 0.00032 0.00011 0.00042 2.15377 A20 2.00323 0.00002 -0.00006 0.00000 -0.00006 2.00317 A21 2.12661 0.00004 -0.00027 -0.00010 -0.00037 2.12624 A22 2.11093 0.00004 -0.00029 -0.00011 -0.00040 2.11053 A23 2.04060 -0.00003 0.00031 0.00012 0.00043 2.04102 A24 2.13166 -0.00001 -0.00002 -0.00001 -0.00002 2.13164 D1 0.00013 0.00002 -0.00024 0.00053 0.00029 0.00041 D2 3.14143 -0.00001 0.00045 0.00014 0.00059 -3.14117 D3 3.14152 0.00002 -0.00063 0.00039 -0.00024 3.14128 D4 -0.00037 -0.00001 0.00007 0.00001 0.00007 -0.00030 D5 0.01166 -0.00002 0.00227 0.00130 0.00358 0.01523 D6 -3.12946 -0.00002 0.00238 0.00111 0.00349 -3.12597 D7 -3.12974 -0.00002 0.00264 0.00143 0.00407 -3.12567 D8 0.01233 -0.00002 0.00275 0.00124 0.00398 0.01631 D9 -0.02136 -0.00001 -0.00322 -0.00304 -0.00626 -0.02762 D10 2.12477 -0.00002 -0.00265 -0.00302 -0.00568 2.11909 D11 -2.16626 -0.00002 -0.00270 -0.00301 -0.00572 -2.17198 D12 3.12051 0.00002 -0.00387 -0.00268 -0.00655 3.11396 D13 -1.01655 0.00001 -0.00330 -0.00266 -0.00597 -1.02251 D14 0.97561 0.00001 -0.00335 -0.00266 -0.00600 0.96960 D15 0.03033 -0.00001 0.00459 0.00370 0.00830 0.03862 D16 2.16961 0.00001 0.00425 0.00359 0.00784 2.17745 D17 -2.10847 0.00000 0.00450 0.00374 0.00824 -2.10023 D18 -2.10895 0.00002 0.00407 0.00378 0.00785 -2.10110 D19 0.03034 0.00004 0.00372 0.00367 0.00740 0.03773 D20 2.03544 0.00003 0.00397 0.00382 0.00779 2.04323 D21 2.16913 0.00003 0.00382 0.00365 0.00747 2.17660 D22 -1.97478 0.00005 0.00348 0.00354 0.00702 -1.96776 D23 0.03033 0.00004 0.00372 0.00369 0.00741 0.03774 D24 -0.02140 0.00001 -0.00300 -0.00225 -0.00525 -0.02665 D25 3.12293 -0.00001 -0.00247 -0.00215 -0.00462 3.11831 D26 -2.16664 0.00001 -0.00283 -0.00215 -0.00498 -2.17161 D27 0.97769 -0.00001 -0.00229 -0.00206 -0.00435 0.97334 D28 2.12453 -0.00001 -0.00269 -0.00214 -0.00483 2.11970 D29 -1.01432 -0.00003 -0.00216 -0.00205 -0.00421 -1.01853 D30 0.00017 0.00001 -0.00047 -0.00031 -0.00078 -0.00061 D31 3.14126 0.00001 -0.00059 -0.00010 -0.00069 3.14057 D32 3.13884 0.00003 -0.00104 -0.00041 -0.00145 3.13739 D33 -0.00326 0.00003 -0.00115 -0.00020 -0.00136 -0.00461 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010313 0.001800 NO RMS Displacement 0.003751 0.001200 NO Predicted change in Energy=-5.157860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714474 2.003033 0.129926 2 6 0 -0.373840 1.981087 0.094580 3 6 0 0.472369 3.219127 0.097338 4 6 0 -0.299408 4.554984 0.105748 5 6 0 -1.793653 4.441163 0.162263 6 6 0 -2.444931 3.268725 0.173770 7 1 0 -2.308359 1.091542 0.126850 8 1 0 0.184434 1.046561 0.061319 9 1 0 1.146952 3.181582 0.978285 10 1 0 0.039519 5.165373 0.969566 11 1 0 -2.322998 5.392396 0.190551 12 1 0 -3.530194 3.210176 0.216042 13 1 0 -0.026408 5.140392 -0.797871 14 1 0 1.139896 3.190183 -0.790413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341280 0.000000 3 C 2.502445 1.499606 0.000000 4 C 2.918124 2.574996 1.542798 0.000000 5 C 2.439630 2.841201 2.575353 1.499639 0.000000 6 C 1.462007 2.440020 2.918722 2.502470 1.341233 7 H 1.087899 2.129482 3.501419 4.003967 3.389120 8 H 2.127298 1.089089 2.191859 3.541907 3.930183 9 H 3.208808 2.129537 1.110198 2.177042 3.301453 10 H 3.712396 3.328084 2.176239 1.110689 2.129962 11 H 3.444090 3.930070 3.542014 2.191658 1.088967 12 H 2.182074 3.389392 4.004333 3.501235 2.129271 13 H 3.681493 3.301270 2.177484 1.110747 2.129303 14 H 3.225489 2.129911 1.111095 2.176553 3.328401 6 7 8 9 10 6 C 0.000000 7 H 2.181967 0.000000 8 H 3.444447 2.494060 0.000000 9 H 3.681909 4.127030 2.515071 0.000000 10 H 3.225377 4.776903 4.220252 2.271984 0.000000 11 H 2.127234 4.301350 5.018983 4.189126 2.497977 12 H 1.087663 2.447334 4.301584 4.738937 4.139257 13 H 3.208812 4.738733 4.188330 2.892826 1.768843 14 H 3.713058 4.139580 2.496692 1.768733 2.865263 11 12 13 14 11 H 0.000000 12 H 2.494004 0.000000 13 H 2.512928 4.126774 0.000000 14 H 4.219439 4.777352 2.272364 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281286 -0.735160 -0.005855 2 6 0 -0.128643 -1.421043 -0.003062 3 6 0 1.220882 -0.767323 0.012803 4 6 0 1.215519 0.775261 -0.012316 5 6 0 -0.138299 1.420135 0.002893 6 6 0 -1.286413 0.726789 0.006227 7 1 0 -2.249572 -1.230946 -0.017757 8 1 0 -0.108412 -2.509905 -0.012335 9 1 0 1.769540 -1.115974 0.912780 10 1 0 1.795556 1.155136 0.855371 11 1 0 -0.125030 2.509010 0.007866 12 1 0 -2.257717 1.216109 0.018287 13 1 0 1.761651 1.127937 -0.912937 14 1 0 1.803423 -1.143314 -0.855418 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0737631 4.9659562 2.5909624 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6204587332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000006 -0.000751 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317076541932E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093867 0.000058243 0.000067280 2 6 0.000006706 -0.000127890 -0.000131239 3 6 -0.000173161 -0.000190361 -0.000479810 4 6 -0.000229528 0.000039672 0.000136231 5 6 -0.000030297 0.000105369 -0.000075852 6 6 0.000262096 0.000021554 0.000020707 7 1 0.000022643 0.000046921 0.000038881 8 1 -0.000035661 0.000134114 0.000066091 9 1 0.000066954 -0.000039045 0.000240296 10 1 0.000073949 0.000003253 -0.000051747 11 1 0.000060666 -0.000047417 0.000089892 12 1 -0.000054129 -0.000037265 -0.000068284 13 1 -0.000013749 -0.000059681 -0.000045192 14 1 -0.000050355 0.000092533 0.000192744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479810 RMS 0.000127593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232680 RMS 0.000068884 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -8.25D-07 DEPred=-5.16D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.09D-02 DXMaxT set to 2.07D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00635 0.01305 0.02162 0.02209 Eigenvalues --- 0.02226 0.02601 0.04313 0.05054 0.06592 Eigenvalues --- 0.06888 0.10507 0.10529 0.11263 0.12952 Eigenvalues --- 0.15951 0.16027 0.16149 0.16457 0.21983 Eigenvalues --- 0.22028 0.25483 0.33811 0.33922 0.36108 Eigenvalues --- 0.37018 0.37235 0.37275 0.37871 0.43698 Eigenvalues --- 0.43962 0.44897 0.49988 0.55594 0.64468 Eigenvalues --- 1.39594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.69073990D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.77630 7.86188 -7.86404 0.99051 0.78795 Iteration 1 RMS(Cart)= 0.00700803 RMS(Int)= 0.00002777 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53465 -0.00017 0.00010 0.00017 0.00028 2.53493 R2 2.76279 -0.00005 0.00011 -0.00001 0.00011 2.76291 R3 2.05583 -0.00005 0.00008 -0.00001 0.00007 2.05590 R4 2.83384 -0.00016 0.00029 0.00008 0.00036 2.83421 R5 2.05808 -0.00014 0.00037 0.00045 0.00081 2.05889 R6 2.91546 0.00003 -0.00021 -0.00016 -0.00038 2.91508 R7 2.09797 0.00023 -0.00085 -0.00027 -0.00112 2.09685 R8 2.09966 -0.00019 0.00066 0.00015 0.00082 2.10048 R9 2.83391 -0.00018 0.00034 0.00008 0.00041 2.83432 R10 2.09890 -0.00002 0.00001 0.00003 0.00003 2.09893 R11 2.09901 0.00000 -0.00001 0.00002 0.00000 2.09901 R12 2.53456 -0.00007 0.00006 0.00010 0.00017 2.53473 R13 2.05785 -0.00007 0.00021 0.00039 0.00059 2.05844 R14 2.05539 0.00005 -0.00022 -0.00021 -0.00043 2.05496 A1 2.11103 0.00004 -0.00013 -0.00015 -0.00031 2.11073 A2 2.13159 -0.00001 -0.00001 -0.00016 -0.00016 2.13143 A3 2.04056 -0.00003 0.00014 0.00031 0.00046 2.04103 A4 2.15371 -0.00010 0.00053 0.00024 0.00073 2.15444 A5 2.12610 0.00009 -0.00048 -0.00049 -0.00095 2.12516 A6 2.00337 0.00001 -0.00005 0.00025 0.00022 2.00359 A7 2.01813 0.00008 -0.00042 -0.00023 -0.00072 2.01741 A8 1.89274 -0.00006 0.00076 -0.00038 0.00040 1.89314 A9 1.89235 0.00005 -0.00098 0.00007 -0.00089 1.89146 A10 1.90595 -0.00003 0.00066 0.00025 0.00094 1.90689 A11 1.90440 -0.00006 -0.00001 0.00019 0.00020 1.90460 A12 1.84218 0.00002 0.00002 0.00013 0.00014 1.84232 A13 2.01854 0.00001 -0.00012 -0.00019 -0.00037 2.01817 A14 1.90438 -0.00003 0.00012 -0.00003 0.00010 1.90449 A15 1.90600 -0.00004 0.00054 0.00052 0.00108 1.90708 A16 1.89279 0.00004 -0.00042 -0.00031 -0.00071 1.89207 A17 1.89184 0.00001 -0.00013 -0.00010 -0.00022 1.89162 A18 1.84218 0.00001 0.00001 0.00014 0.00015 1.84232 A19 2.15377 -0.00012 0.00055 0.00032 0.00084 2.15460 A20 2.00317 0.00003 -0.00018 0.00010 -0.00006 2.00311 A21 2.12624 0.00009 -0.00037 -0.00042 -0.00078 2.12547 A22 2.11053 0.00010 -0.00051 -0.00027 -0.00081 2.10972 A23 2.04102 -0.00009 0.00047 0.00041 0.00089 2.04191 A24 2.13164 -0.00001 0.00004 -0.00013 -0.00009 2.13155 D1 0.00041 0.00002 -0.00119 0.00226 0.00107 0.00148 D2 -3.14117 -0.00002 0.00070 0.00061 0.00131 -3.13986 D3 3.14128 0.00002 -0.00120 0.00081 -0.00038 3.14090 D4 -0.00030 -0.00002 0.00070 -0.00083 -0.00014 -0.00044 D5 0.01523 -0.00003 0.00403 0.00275 0.00678 0.02201 D6 -3.12597 -0.00003 0.00459 0.00173 0.00632 -3.11965 D7 -3.12567 -0.00003 0.00403 0.00412 0.00815 -3.11752 D8 0.01631 -0.00003 0.00459 0.00311 0.00769 0.02401 D9 -0.02762 0.00000 -0.00443 -0.00780 -0.01223 -0.03985 D10 2.11909 -0.00003 -0.00325 -0.00793 -0.01119 2.10790 D11 -2.17198 -0.00002 -0.00334 -0.00794 -0.01129 -2.18326 D12 3.11396 0.00004 -0.00620 -0.00626 -0.01246 3.10150 D13 -1.02251 0.00001 -0.00502 -0.00639 -0.01142 -1.03393 D14 0.96960 0.00002 -0.00511 -0.00640 -0.01151 0.95809 D15 0.03862 -0.00002 0.00711 0.00836 0.01545 0.05408 D16 2.17745 0.00001 0.00656 0.00778 0.01433 2.19178 D17 -2.10023 -0.00001 0.00694 0.00822 0.01515 -2.08508 D18 -2.10110 0.00003 0.00588 0.00883 0.01471 -2.08639 D19 0.03773 0.00006 0.00533 0.00826 0.01358 0.05131 D20 2.04323 0.00003 0.00571 0.00869 0.01440 2.05763 D21 2.17660 0.00005 0.00551 0.00843 0.01392 2.19052 D22 -1.96776 0.00008 0.00496 0.00786 0.01280 -1.95496 D23 0.03774 0.00006 0.00533 0.00829 0.01362 0.05136 D24 -0.02665 0.00002 -0.00492 -0.00424 -0.00917 -0.03581 D25 3.11831 -0.00002 -0.00368 -0.00470 -0.00838 3.10992 D26 -2.17161 0.00002 -0.00466 -0.00382 -0.00848 -2.18010 D27 0.97334 -0.00001 -0.00341 -0.00429 -0.00770 0.96564 D28 2.11970 -0.00002 -0.00439 -0.00377 -0.00818 2.11153 D29 -1.01853 -0.00005 -0.00315 -0.00423 -0.00739 -1.02592 D30 -0.00061 0.00001 -0.00068 -0.00148 -0.00216 -0.00277 D31 3.14057 0.00001 -0.00126 -0.00041 -0.00167 3.13889 D32 3.13739 0.00005 -0.00201 -0.00098 -0.00300 3.13439 D33 -0.00461 0.00005 -0.00259 0.00009 -0.00251 -0.00713 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.019358 0.001800 NO RMS Displacement 0.007009 0.001200 NO Predicted change in Energy=-1.786089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714752 2.003035 0.127399 2 6 0 -0.373970 1.981666 0.091740 3 6 0 0.472916 3.219436 0.102029 4 6 0 -0.299081 4.554958 0.101793 5 6 0 -1.793269 4.440694 0.164415 6 6 0 -2.445216 3.268546 0.177849 7 1 0 -2.308280 1.091307 0.118386 8 1 0 0.183877 1.046621 0.052381 9 1 0 1.139260 3.182077 0.988493 10 1 0 0.041742 5.172320 0.959916 11 1 0 -2.322862 5.392084 0.194783 12 1 0 -3.530038 3.210678 0.226112 13 1 0 -0.029837 5.133795 -0.807173 14 1 0 1.148416 3.189106 -0.780169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341426 0.000000 3 C 2.503231 1.499799 0.000000 4 C 2.918405 2.574402 1.542595 0.000000 5 C 2.439204 2.840160 2.575065 1.499858 0.000000 6 C 1.462066 2.439986 2.919530 2.503305 1.341323 7 H 1.087937 2.129555 3.502036 4.004252 3.389064 8 H 2.127239 1.089519 2.192518 3.541768 3.929554 9 H 3.205777 2.129559 1.109607 2.177123 3.295898 10 H 3.717892 3.332690 2.176152 1.110707 2.129639 11 H 3.443833 3.929344 3.541946 2.192057 1.089281 12 H 2.182524 3.389586 4.004887 3.501661 2.129111 13 H 3.676141 3.295814 2.178113 1.110749 2.129334 14 H 3.229268 2.129741 1.111527 2.176846 3.333500 6 7 8 9 10 6 C 0.000000 7 H 2.182351 0.000000 8 H 3.444535 2.493431 0.000000 9 H 3.676015 4.124796 2.519769 0.000000 10 H 3.228149 4.783874 4.226727 2.272978 0.000000 11 H 2.127127 4.301480 5.018672 4.183347 2.495010 12 H 1.087436 2.448680 4.301917 4.731215 4.140546 13 H 3.206786 4.731772 4.182045 2.898345 1.768957 14 H 3.719986 4.142091 2.492734 1.768699 2.861077 11 12 13 14 11 H 0.000000 12 H 2.493348 0.000000 13 H 2.515669 4.125222 0.000000 14 H 4.225330 4.785499 2.273944 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279480 -0.738653 -0.007963 2 6 0 -0.124506 -1.420890 -0.004600 3 6 0 1.223487 -0.763785 0.018301 4 6 0 1.213638 0.778372 -0.017103 5 6 0 -0.142271 1.419203 0.003349 6 6 0 -1.288922 0.723282 0.009169 7 1 0 -2.246063 -1.237672 -0.025389 8 1 0 -0.101736 -2.510079 -0.018816 9 1 0 1.765816 -1.105587 0.923994 10 1 0 1.797706 1.165779 0.844552 11 1 0 -0.132226 2.508422 0.009238 12 1 0 -2.260993 1.210410 0.026573 13 1 0 1.752500 1.127641 -0.923416 14 1 0 1.813322 -1.144090 -0.843648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0754220 4.9635446 2.5909295 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6169546168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000317 0.000029 -0.001400 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317073905192E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248019 0.000127399 0.000054329 2 6 -0.000017033 -0.000343602 -0.000145802 3 6 -0.000340153 -0.000402540 -0.000971277 4 6 -0.000476424 0.000083548 0.000225545 5 6 -0.000146520 0.000245875 -0.000081805 6 6 0.000567567 0.000080219 -0.000003439 7 1 0.000024320 0.000094567 0.000079067 8 1 -0.000089135 0.000340273 0.000118591 9 1 0.000173892 -0.000055863 0.000464447 10 1 0.000149499 0.000001651 -0.000085136 11 1 0.000168215 -0.000149231 0.000130959 12 1 -0.000132981 -0.000091350 -0.000103371 13 1 -0.000003357 -0.000116039 -0.000051430 14 1 -0.000125910 0.000185094 0.000369321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971277 RMS 0.000261987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477353 RMS 0.000143050 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.64D-07 DEPred=-1.79D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 5.75D-02 DXMaxT set to 2.07D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00649 0.01162 0.02134 0.02164 Eigenvalues --- 0.02218 0.02503 0.04315 0.04798 0.06591 Eigenvalues --- 0.06880 0.10504 0.10525 0.11154 0.12905 Eigenvalues --- 0.15963 0.16026 0.16153 0.16481 0.21980 Eigenvalues --- 0.22029 0.24747 0.33815 0.33945 0.36190 Eigenvalues --- 0.36967 0.37235 0.37275 0.37849 0.43519 Eigenvalues --- 0.43964 0.44747 0.49734 0.54281 0.61604 Eigenvalues --- 0.94441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.79095261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41175 -1.11705 0.00000 0.00000 0.70530 Iteration 1 RMS(Cart)= 0.00610372 RMS(Int)= 0.00001970 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53493 -0.00038 -0.00002 0.00011 0.00009 2.53501 R2 2.76291 -0.00009 -0.00005 0.00009 0.00004 2.76295 R3 2.05590 -0.00009 -0.00004 -0.00001 -0.00005 2.05586 R4 2.83421 -0.00031 -0.00014 0.00027 0.00013 2.83434 R5 2.05889 -0.00034 -0.00013 0.00066 0.00053 2.05943 R6 2.91508 0.00007 0.00009 -0.00021 -0.00011 2.91497 R7 2.09685 0.00048 0.00039 -0.00073 -0.00034 2.09651 R8 2.10048 -0.00037 -0.00030 0.00049 0.00019 2.10067 R9 2.83432 -0.00035 -0.00016 0.00030 0.00014 2.83446 R10 2.09893 -0.00002 -0.00001 -0.00019 -0.00020 2.09873 R11 2.09901 -0.00002 0.00002 0.00021 0.00023 2.09924 R12 2.53473 -0.00017 -0.00004 0.00011 0.00007 2.53481 R13 2.05844 -0.00021 -0.00006 0.00053 0.00047 2.05891 R14 2.05496 0.00013 0.00009 -0.00036 -0.00028 2.05468 A1 2.11073 0.00008 0.00005 -0.00025 -0.00019 2.11054 A2 2.13143 -0.00001 -0.00001 -0.00016 -0.00017 2.13125 A3 2.04103 -0.00008 -0.00004 0.00041 0.00036 2.04139 A4 2.15444 -0.00021 -0.00023 0.00051 0.00029 2.15473 A5 2.12516 0.00021 0.00019 -0.00077 -0.00059 2.12457 A6 2.00359 0.00001 0.00004 0.00026 0.00029 2.00389 A7 2.01741 0.00016 0.00018 -0.00064 -0.00044 2.01697 A8 1.89314 -0.00010 -0.00037 -0.00012 -0.00049 1.89264 A9 1.89146 0.00009 0.00045 -0.00023 0.00021 1.89167 A10 1.90689 -0.00008 -0.00032 0.00074 0.00042 1.90731 A11 1.90460 -0.00011 0.00004 0.00006 0.00010 1.90470 A12 1.84232 0.00003 0.00001 0.00027 0.00028 1.84260 A13 2.01817 0.00003 0.00004 -0.00043 -0.00036 2.01781 A14 1.90449 -0.00007 -0.00003 0.00015 0.00011 1.90460 A15 1.90708 -0.00008 -0.00025 0.00069 0.00043 1.90752 A16 1.89207 0.00008 0.00017 0.00005 0.00022 1.89229 A17 1.89162 0.00003 0.00005 -0.00070 -0.00065 1.89097 A18 1.84232 0.00002 0.00001 0.00029 0.00031 1.84263 A19 2.15460 -0.00026 -0.00023 0.00060 0.00039 2.15499 A20 2.00311 0.00006 0.00009 0.00001 0.00010 2.00321 A21 2.12547 0.00020 0.00014 -0.00062 -0.00049 2.12498 A22 2.10972 0.00021 0.00022 -0.00062 -0.00039 2.10933 A23 2.04191 -0.00019 -0.00019 0.00070 0.00051 2.04242 A24 2.13155 -0.00002 -0.00003 -0.00008 -0.00011 2.13144 D1 0.00148 0.00003 0.00072 0.00181 0.00253 0.00401 D2 -3.13986 -0.00003 -0.00028 0.00074 0.00047 -3.13939 D3 3.14090 0.00004 0.00074 0.00120 0.00194 -3.14035 D4 -0.00044 -0.00002 -0.00026 0.00014 -0.00012 -0.00056 D5 0.02201 -0.00006 -0.00221 0.00571 0.00350 0.02551 D6 -3.11965 -0.00005 -0.00257 0.00508 0.00251 -3.11715 D7 -3.11752 -0.00007 -0.00223 0.00629 0.00406 -3.11346 D8 0.02401 -0.00006 -0.00259 0.00565 0.00307 0.02707 D9 -0.03985 0.00003 0.00242 -0.01349 -0.01107 -0.05092 D10 2.10790 -0.00004 0.00184 -0.01307 -0.01122 2.09668 D11 -2.18326 0.00000 0.00189 -0.01294 -0.01104 -2.19431 D12 3.10150 0.00008 0.00336 -0.01250 -0.00913 3.09237 D13 -1.03393 0.00002 0.00278 -0.01207 -0.00929 -1.04322 D14 0.95809 0.00005 0.00283 -0.01194 -0.00911 0.94898 D15 0.05408 -0.00004 -0.00402 0.01741 0.01340 0.06748 D16 2.19178 0.00002 -0.00378 0.01729 0.01352 2.20530 D17 -2.08508 -0.00004 -0.00392 0.01810 0.01418 -2.07090 D18 -2.08639 0.00003 -0.00340 0.01745 0.01405 -2.07235 D19 0.05131 0.00010 -0.00317 0.01733 0.01416 0.06547 D20 2.05763 0.00004 -0.00330 0.01813 0.01483 2.07246 D21 2.19052 0.00010 -0.00326 0.01669 0.01343 2.20396 D22 -1.95496 0.00016 -0.00303 0.01657 0.01355 -1.94141 D23 0.05136 0.00010 -0.00317 0.01738 0.01421 0.06557 D24 -0.03581 0.00002 0.00288 -0.01163 -0.00875 -0.04456 D25 3.10992 -0.00002 0.00217 -0.01053 -0.00836 3.10156 D26 -2.18010 0.00004 0.00275 -0.01157 -0.00881 -2.18891 D27 0.96564 -0.00001 0.00204 -0.01047 -0.00842 0.95722 D28 2.11153 -0.00004 0.00263 -0.01158 -0.00895 2.10258 D29 -1.02592 -0.00008 0.00191 -0.01048 -0.00856 -1.03448 D30 -0.00277 0.00003 0.00024 -0.00015 0.00009 -0.00268 D31 3.13889 0.00002 0.00062 0.00052 0.00114 3.14003 D32 3.13439 0.00008 0.00100 -0.00133 -0.00032 3.13407 D33 -0.00713 0.00007 0.00138 -0.00065 0.00072 -0.00640 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.017190 0.001800 NO RMS Displacement 0.006104 0.001200 NO Predicted change in Energy=-1.783725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714836 2.003089 0.125327 2 6 0 -0.374037 1.982039 0.088466 3 6 0 0.473167 3.219600 0.105492 4 6 0 -0.298940 4.554972 0.098487 5 6 0 -1.792932 4.440472 0.166820 6 6 0 -2.445208 3.268468 0.180788 7 1 0 -2.308084 1.091245 0.113095 8 1 0 0.183494 1.046659 0.044951 9 1 0 1.131658 3.181856 0.997565 10 1 0 0.044600 5.178404 0.950982 11 1 0 -2.322706 5.391931 0.200590 12 1 0 -3.529760 3.210998 0.232195 13 1 0 -0.033620 5.127544 -0.815732 14 1 0 1.156110 3.189046 -0.771072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 C 2.503528 1.499867 0.000000 4 C 2.918490 2.574048 1.542536 0.000000 5 C 2.438986 2.839594 2.574781 1.499931 0.000000 6 C 1.462088 2.439913 2.919756 2.503664 1.341362 7 H 1.087912 2.129474 3.502187 4.004282 3.389039 8 H 2.127176 1.089802 2.193000 3.541732 3.929259 9 H 3.202003 2.129117 1.109427 2.177246 3.290513 10 H 3.722895 3.337056 2.176106 1.110601 2.129784 11 H 3.443751 3.929027 3.541888 2.192385 1.089530 12 H 2.182753 3.389630 4.004942 3.501763 2.128956 13 H 3.670735 3.290541 2.178472 1.110869 2.129003 14 H 3.233011 2.130029 1.111625 2.176938 3.338047 6 7 8 9 10 6 C 0.000000 7 H 2.182587 0.000000 8 H 3.444555 2.492909 0.000000 9 H 3.669959 4.121258 2.523005 0.000000 10 H 3.231130 4.789786 4.232198 2.273779 0.000000 11 H 2.127086 4.301601 5.018630 4.177586 2.492552 12 H 1.087290 2.449496 4.302055 4.723924 4.142873 13 H 3.203899 4.725211 4.176307 2.903725 1.769175 14 H 3.725834 4.145258 2.490321 1.768821 2.856304 11 12 13 14 11 H 0.000000 12 H 2.492880 0.000000 13 H 2.518476 4.122414 0.000000 14 H 4.230720 4.792120 2.274913 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279111 -0.739393 -0.009420 2 6 0 -0.123528 -1.420688 -0.006400 3 6 0 1.224100 -0.762923 0.022706 4 6 0 1.213292 0.778953 -0.021109 5 6 0 -0.143071 1.418820 0.004217 6 6 0 -1.289527 0.722513 0.011167 7 1 0 -2.245138 -1.239330 -0.029637 8 1 0 -0.100452 -2.510110 -0.023613 9 1 0 1.759397 -1.099755 0.934204 10 1 0 1.802501 1.171432 0.834594 11 1 0 -0.133875 2.508280 0.012343 12 1 0 -2.261527 1.209358 0.031085 13 1 0 1.745652 1.123951 -0.933030 14 1 0 1.820508 -1.147525 -0.832915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0762495 4.9626464 2.5911129 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6165188950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000268 0.000026 -0.000304 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317031265196E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302626 0.000168329 0.000013416 2 6 0.000011979 -0.000498790 -0.000064653 3 6 -0.000413800 -0.000484986 -0.001151309 4 6 -0.000584797 0.000077059 0.000172740 5 6 -0.000244423 0.000363405 -0.000012448 6 6 0.000711175 0.000108460 -0.000063598 7 1 -0.000000666 0.000107042 0.000068951 8 1 -0.000120217 0.000480805 0.000113682 9 1 0.000224964 -0.000049347 0.000544762 10 1 0.000194526 0.000016431 -0.000088736 11 1 0.000251476 -0.000234669 0.000111769 12 1 -0.000188561 -0.000127591 -0.000068194 13 1 0.000006590 -0.000148978 -0.000016296 14 1 -0.000150872 0.000222829 0.000439914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151309 RMS 0.000321557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573239 RMS 0.000175254 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -4.26D-06 DEPred=-1.78D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 3.4827D+00 1.6098D-01 Trust test= 2.39D+00 RLast= 5.37D-02 DXMaxT set to 2.07D+00 ITU= 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00448 0.00004 0.00684 0.01763 0.02138 Eigenvalues --- 0.02201 0.02369 0.02885 0.04349 0.06061 Eigenvalues --- 0.06590 0.08301 0.10500 0.10522 0.12288 Eigenvalues --- 0.13210 0.15986 0.16042 0.16156 0.17903 Eigenvalues --- 0.21970 0.22028 0.29506 0.33782 0.34026 Eigenvalues --- 0.36090 0.36974 0.37235 0.37276 0.37807 Eigenvalues --- 0.43926 0.44214 0.46022 0.50419 0.57779 Eigenvalues --- 0.71976 Eigenvalue 2 is 3.69D-05 Eigenvector: D15 D12 D17 D18 D14 1 -0.27712 0.26741 -0.25199 -0.23597 0.23099 D16 D13 D9 D21 D7 1 -0.22997 0.22478 0.22065 -0.21442 -0.21159 Use linear search instead of GDIIS. RFO step: Lambda=-4.59107468D-03 EMin=-4.47609434D-03 I= 1 Eig= -4.48D-03 Dot1= 4.35D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.35D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.77D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05984510 RMS(Int)= 0.00341561 Iteration 2 RMS(Cart)= 0.00346705 RMS(Int)= 0.00118017 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00118014 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53501 -0.00043 0.00000 -0.01976 -0.01951 2.51551 R2 2.76295 -0.00010 0.00000 -0.00614 -0.00655 2.75640 R3 2.05586 -0.00009 0.00000 -0.00710 -0.00710 2.04876 R4 2.83434 -0.00037 0.00000 -0.02183 -0.02118 2.81316 R5 2.05943 -0.00048 0.00000 -0.04770 -0.04770 2.01172 R6 2.91497 0.00007 0.00000 0.02260 0.02301 2.93798 R7 2.09651 0.00057 0.00000 0.07404 0.07404 2.17055 R8 2.10067 -0.00045 0.00000 -0.05585 -0.05585 2.04482 R9 2.83446 -0.00040 0.00000 -0.02509 -0.02545 2.80901 R10 2.09873 0.00000 0.00000 -0.00477 -0.00477 2.09397 R11 2.09924 -0.00006 0.00000 0.00278 0.00278 2.10202 R12 2.53481 -0.00020 0.00000 -0.01239 -0.01298 2.52183 R13 2.05891 -0.00032 0.00000 -0.03300 -0.03300 2.02591 R14 2.05468 0.00019 0.00000 0.02388 0.02388 2.07856 A1 2.11054 0.00010 0.00000 0.01711 0.01628 2.12682 A2 2.13125 0.00001 0.00000 0.00793 0.00777 2.13903 A3 2.04139 -0.00011 0.00000 -0.02491 -0.02526 2.01614 A4 2.15473 -0.00026 0.00000 -0.05148 -0.05194 2.10279 A5 2.12457 0.00028 0.00000 0.05730 0.05544 2.18001 A6 2.00389 -0.00001 0.00000 -0.00596 -0.00718 1.99671 A7 2.01697 0.00019 0.00000 0.03438 0.03362 2.05059 A8 1.89264 -0.00010 0.00000 -0.05420 -0.05382 1.83882 A9 1.89167 0.00010 0.00000 0.08520 0.08459 1.97626 A10 1.90731 -0.00010 0.00000 -0.04402 -0.04367 1.86364 A11 1.90470 -0.00014 0.00000 -0.02120 -0.02574 1.87895 A12 1.84260 0.00003 0.00000 -0.00243 -0.00207 1.84053 A13 2.01781 0.00005 0.00000 0.01078 0.01029 2.02810 A14 1.90460 -0.00010 0.00000 -0.02120 -0.02216 1.88244 A15 1.90752 -0.00010 0.00000 -0.04616 -0.04670 1.86081 A16 1.89229 0.00009 0.00000 0.06432 0.06444 1.95673 A17 1.89097 0.00004 0.00000 -0.00539 -0.00568 1.88530 A18 1.84263 0.00001 0.00000 -0.00268 -0.00375 1.83889 A19 2.15499 -0.00033 0.00000 -0.05665 -0.05780 2.09719 A20 2.00321 0.00006 0.00000 0.00941 0.00998 2.01319 A21 2.12498 0.00027 0.00000 0.04725 0.04782 2.17280 A22 2.10933 0.00025 0.00000 0.04786 0.04638 2.15571 A23 2.04242 -0.00025 0.00000 -0.05206 -0.05133 1.99109 A24 2.13144 0.00000 0.00000 0.00421 0.00493 2.13636 D1 0.00401 0.00001 0.00000 0.01643 0.01439 0.01840 D2 -3.13939 -0.00003 0.00000 -0.07762 -0.08108 3.06271 D3 -3.14035 0.00002 0.00000 0.07298 0.07218 -3.06817 D4 -0.00056 -0.00001 0.00000 -0.02108 -0.02329 -0.02385 D5 0.02551 -0.00005 0.00000 -0.09348 -0.09528 -0.06976 D6 -3.11715 -0.00002 0.00000 -0.08688 -0.08784 3.07820 D7 -3.11346 -0.00007 0.00000 -0.14726 -0.14929 3.02044 D8 0.02707 -0.00004 0.00000 -0.14066 -0.14185 -0.11478 D9 -0.05092 0.00005 0.00000 0.03435 0.03493 -0.01598 D10 2.09668 -0.00003 0.00000 -0.04189 -0.04078 2.05589 D11 -2.19431 0.00001 0.00000 -0.02875 -0.03028 -2.22459 D12 3.09237 0.00008 0.00000 0.12242 0.12081 -3.07000 D13 -1.04322 0.00001 0.00000 0.04619 0.04510 -0.99812 D14 0.94898 0.00005 0.00000 0.05933 0.05560 1.00458 D15 0.06748 -0.00004 0.00000 -0.01272 -0.01224 0.05524 D16 2.20530 0.00004 0.00000 0.06318 0.06335 2.26865 D17 -2.07090 -0.00005 0.00000 0.02318 0.02406 -2.04684 D18 -2.07235 0.00003 0.00000 0.06900 0.06898 -2.00337 D19 0.06547 0.00011 0.00000 0.14491 0.14456 0.21003 D20 2.07246 0.00002 0.00000 0.10491 0.10527 2.17773 D21 2.20396 0.00012 0.00000 0.10753 0.10655 2.31050 D22 -1.94141 0.00020 0.00000 0.18343 0.18213 -1.75928 D23 0.06557 0.00011 0.00000 0.14343 0.14284 0.20842 D24 -0.04456 0.00001 0.00000 -0.05972 -0.05861 -0.10317 D25 3.10156 -0.00002 0.00000 -0.06403 -0.06341 3.03815 D26 -2.18891 0.00003 0.00000 -0.09000 -0.09012 -2.27903 D27 0.95722 0.00000 0.00000 -0.09431 -0.09492 0.86230 D28 2.10258 -0.00005 0.00000 -0.11706 -0.11685 1.98572 D29 -1.03448 -0.00008 0.00000 -0.12137 -0.12165 -1.15614 D30 -0.00268 0.00004 0.00000 0.11570 0.11548 0.11279 D31 3.14003 0.00002 0.00000 0.10878 0.10746 -3.03569 D32 3.13407 0.00008 0.00000 0.12018 0.12061 -3.02851 D33 -0.00640 0.00005 0.00000 0.11327 0.11259 0.10619 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.239584 0.001800 NO RMS Displacement 0.060018 0.001200 NO Predicted change in Energy=-1.231437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696999 2.009452 0.109214 2 6 0 -0.367970 1.952627 0.060123 3 6 0 0.441775 3.201793 0.060233 4 6 0 -0.324737 4.553908 0.097337 5 6 0 -1.804861 4.466578 0.203043 6 6 0 -2.412574 3.280068 0.141830 7 1 0 -2.316745 1.122549 0.177843 8 1 0 0.205464 1.056757 0.103438 9 1 0 1.075392 3.153481 1.017045 10 1 0 0.115368 5.171915 0.904934 11 1 0 -2.312144 5.402811 0.327373 12 1 0 -3.507605 3.179200 0.117883 13 1 0 -0.078056 5.085452 -0.848134 14 1 0 1.152598 3.249734 -0.754207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331148 0.000000 3 C 2.449170 1.488658 0.000000 4 C 2.890934 2.601906 1.554713 0.000000 5 C 2.461282 2.899144 2.582141 1.486462 0.000000 6 C 1.458622 2.439094 2.856588 2.446163 1.334492 7 H 1.084155 2.121465 3.456374 3.968476 3.383074 8 H 2.127680 1.064559 2.158446 3.537119 3.959572 9 H 3.133546 2.107378 1.148605 2.183442 3.268438 10 H 3.730820 3.363203 2.168281 1.108079 2.162737 11 H 3.455559 3.969257 3.535522 2.173324 1.072066 12 H 2.155617 3.371221 3.949866 3.467116 2.136336 13 H 3.605450 3.274687 2.154885 1.112343 2.114199 14 H 3.225523 2.158181 1.082072 2.146745 3.338204 6 7 8 9 10 6 C 0.000000 7 H 2.159946 0.000000 8 H 3.434924 2.524164 0.000000 9 H 3.598324 4.041725 2.446979 0.000000 10 H 3.248370 4.779247 4.193452 2.237922 0.000000 11 H 2.133202 4.282875 5.027592 4.124383 2.505934 12 H 1.099928 2.377300 4.276898 4.670441 4.209073 13 H 3.112783 4.665722 4.149248 2.922644 1.765824 14 H 3.676174 4.174922 2.538063 1.775545 2.742878 11 12 13 14 11 H 0.000000 12 H 2.533271 0.000000 13 H 2.544343 4.040891 0.000000 14 H 4.220189 4.741626 2.212056 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331046 0.604504 -0.006671 2 6 0 -1.262730 -0.724879 -0.012198 3 6 0 0.057238 -1.413192 -0.008613 4 6 0 1.331257 -0.522197 -0.020326 5 6 0 1.106010 0.945879 0.039533 6 6 0 -0.133404 1.437006 -0.019776 7 1 0 -2.271434 1.140114 0.058010 8 1 0 -2.099651 -1.378186 0.065513 9 1 0 0.083247 -2.016098 0.968690 10 1 0 2.000023 -0.874946 0.789711 11 1 0 1.991850 1.542780 0.130745 12 1 0 -0.337659 2.516291 -0.076922 13 1 0 1.869631 -0.749405 -0.966812 14 1 0 0.160040 -2.143275 -0.800629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1450536 4.9742738 2.6134228 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9760164398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.887001 -0.000642 -0.000179 0.461768 Ang= -55.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.362770404048E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011033911 -0.003939021 0.000629414 2 6 0.003636444 0.011475683 0.000241848 3 6 0.008557161 0.011699981 0.027671400 4 6 0.014677047 -0.002598740 -0.004777554 5 6 0.006506398 -0.004858959 0.002111358 6 6 -0.019407862 -0.005542056 -0.001029245 7 1 -0.001072247 -0.003371343 -0.001637871 8 1 0.003838429 -0.011870311 -0.002458248 9 1 -0.005826307 0.001011740 -0.012415684 10 1 -0.003313707 0.000890619 0.000861765 11 1 -0.005674894 0.005634756 -0.001248741 12 1 0.003576444 0.003003460 0.002195981 13 1 -0.001092837 0.002631157 -0.000388307 14 1 0.006629841 -0.004166968 -0.009756117 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671400 RMS 0.007894721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015763663 RMS 0.004648845 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 17 ITU= 0 1 0 0 0 0 0 0 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 -0.95644. Iteration 1 RMS(Cart)= 0.05756146 RMS(Int)= 0.00286957 Iteration 2 RMS(Cart)= 0.00313806 RMS(Int)= 0.00004942 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00004905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51551 0.01576 0.01866 0.00000 0.01865 2.53415 R2 2.75640 0.00317 0.00626 0.00000 0.00628 2.76268 R3 2.04876 0.00327 0.00679 0.00000 0.00679 2.05555 R4 2.81316 0.00996 0.02026 0.00000 0.02023 2.83339 R5 2.01172 0.01196 0.04563 0.00000 0.04563 2.05735 R6 2.93798 -0.00163 -0.02201 0.00000 -0.02203 2.91596 R7 2.17055 -0.01360 -0.07081 0.00000 -0.07081 2.09974 R8 2.04482 0.01151 0.05341 0.00000 0.05341 2.09823 R9 2.80901 0.01128 0.02434 0.00000 0.02436 2.83336 R10 2.09397 -0.00019 0.00456 0.00000 0.00456 2.09852 R11 2.10202 0.00135 -0.00266 0.00000 -0.00266 2.09936 R12 2.52183 0.00889 0.01242 0.00000 0.01244 2.53427 R13 2.02591 0.00746 0.03157 0.00000 0.03157 2.05748 R14 2.07856 -0.00388 -0.02284 0.00000 -0.02284 2.05572 A1 2.12682 -0.00302 -0.01557 0.00000 -0.01554 2.11128 A2 2.13903 0.00033 -0.00744 0.00000 -0.00743 2.13160 A3 2.01614 0.00270 0.02416 0.00000 0.02417 2.04030 A4 2.10279 0.00669 0.04968 0.00000 0.04970 2.15249 A5 2.18001 -0.00645 -0.05303 0.00000 -0.05297 2.12704 A6 1.99671 -0.00015 0.00686 0.00000 0.00692 2.00363 A7 2.05059 -0.00450 -0.03216 0.00000 -0.03213 2.01846 A8 1.83882 0.00223 0.05148 0.00000 0.05147 1.89029 A9 1.97626 -0.00237 -0.08090 0.00000 -0.08088 1.89537 A10 1.86364 0.00204 0.04177 0.00000 0.04176 1.90539 A11 1.87895 0.00405 0.02462 0.00000 0.02481 1.90377 A12 1.84053 -0.00099 0.00198 0.00000 0.00197 1.84250 A13 2.02810 -0.00047 -0.00984 0.00000 -0.00982 2.01827 A14 1.88244 0.00196 0.02119 0.00000 0.02123 1.90368 A15 1.86081 0.00251 0.04467 0.00000 0.04469 1.90551 A16 1.95673 -0.00214 -0.06163 0.00000 -0.06164 1.89509 A17 1.88530 -0.00136 0.00543 0.00000 0.00544 1.89073 A18 1.83889 -0.00028 0.00358 0.00000 0.00363 1.84251 A19 2.09719 0.00807 0.05528 0.00000 0.05533 2.15253 A20 2.01319 -0.00175 -0.00955 0.00000 -0.00957 2.00362 A21 2.17280 -0.00632 -0.04574 0.00000 -0.04577 2.12703 A22 2.15571 -0.00678 -0.04436 0.00000 -0.04431 2.11141 A23 1.99109 0.00624 0.04909 0.00000 0.04906 2.04015 A24 2.13636 0.00055 -0.00471 0.00000 -0.00474 2.13163 D1 0.01840 -0.00012 -0.01376 0.00000 -0.01368 0.00472 D2 3.06271 0.00111 0.07755 0.00000 0.07769 3.14041 D3 -3.06817 -0.00056 -0.06903 0.00000 -0.06900 -3.13717 D4 -0.02385 0.00068 0.02227 0.00000 0.02237 -0.00148 D5 -0.06976 0.00160 0.09113 0.00000 0.09121 0.02144 D6 3.07820 0.00111 0.08401 0.00000 0.08405 -3.12093 D7 3.02044 0.00196 0.14279 0.00000 0.14288 -3.11987 D8 -0.11478 0.00146 0.13567 0.00000 0.13572 0.02094 D9 -0.01598 -0.00127 -0.03341 0.00000 -0.03344 -0.04942 D10 2.05589 0.00031 0.03901 0.00000 0.03896 2.09486 D11 -2.22459 -0.00073 0.02896 0.00000 0.02903 -2.19556 D12 -3.07000 -0.00199 -0.11555 0.00000 -0.11549 3.09770 D13 -0.99812 -0.00041 -0.04313 0.00000 -0.04309 -1.04121 D14 1.00458 -0.00145 -0.05318 0.00000 -0.05303 0.95156 D15 0.05524 0.00157 0.01170 0.00000 0.01168 0.06693 D16 2.26865 -0.00002 -0.06059 0.00000 -0.06059 2.20805 D17 -2.04684 0.00174 -0.02301 0.00000 -0.02305 -2.06989 D18 -2.00337 -0.00005 -0.06597 0.00000 -0.06597 -2.06934 D19 0.21003 -0.00164 -0.13826 0.00000 -0.13825 0.07179 D20 2.17773 0.00012 -0.10069 0.00000 -0.10070 2.07703 D21 2.31050 -0.00175 -0.10191 0.00000 -0.10187 2.20863 D22 -1.75928 -0.00334 -0.17420 0.00000 -0.17415 -1.93343 D23 0.20842 -0.00157 -0.13662 0.00000 -0.13660 0.07182 D24 -0.10317 -0.00133 0.05606 0.00000 0.05601 -0.04716 D25 3.03815 -0.00023 0.06065 0.00000 0.06062 3.09877 D26 -2.27903 -0.00178 0.08619 0.00000 0.08620 -2.19283 D27 0.86230 -0.00067 0.09078 0.00000 0.09081 0.95311 D28 1.98572 0.00057 0.11176 0.00000 0.11176 2.09748 D29 -1.15614 0.00168 0.11635 0.00000 0.11637 -1.03977 D30 0.11279 -0.00053 -0.11045 0.00000 -0.11044 0.00235 D31 -3.03569 0.00002 -0.10278 0.00000 -0.10273 -3.13842 D32 -3.02851 -0.00174 -0.11535 0.00000 -0.11538 3.13930 D33 0.10619 -0.00119 -0.10769 0.00000 -0.10766 -0.00147 Item Value Threshold Converged? Maximum Force 0.015764 0.000450 NO RMS Force 0.004649 0.000300 NO Maximum Displacement 0.229090 0.001800 NO RMS Displacement 0.057417 0.001200 NO Predicted change in Energy=-2.150064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714086 2.003337 0.124630 2 6 0 -0.373783 1.980741 0.087195 3 6 0 0.471797 3.218815 0.103470 4 6 0 -0.300067 4.554939 0.098402 5 6 0 -1.793502 4.441700 0.168298 6 6 0 -2.443877 3.268931 0.179017 7 1 0 -2.308532 1.092427 0.115974 8 1 0 0.184514 1.046925 0.047619 9 1 0 1.129289 3.180640 0.998380 10 1 0 0.047745 5.178163 0.949171 11 1 0 -2.322314 5.392670 0.206144 12 1 0 -3.529020 3.209505 0.227276 13 1 0 -0.035421 5.125805 -0.817156 14 1 0 1.156160 3.191725 -0.770466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341016 0.000000 3 C 2.501184 1.499366 0.000000 4 C 2.917329 2.575277 1.543057 0.000000 5 C 2.440047 2.842269 2.575117 1.499352 0.000000 6 C 1.461945 2.439908 2.917083 2.501246 1.341077 7 H 1.087749 2.129128 3.500273 4.002902 3.389044 8 H 2.127283 1.088703 2.191519 3.541688 3.930853 9 H 3.199104 2.128201 1.111133 2.177549 3.289683 10 H 3.723364 3.338292 2.175793 1.110491 2.131275 11 H 3.444440 3.930926 3.541644 2.191548 1.088769 12 H 2.181597 3.388953 4.002743 3.500419 2.129273 13 H 3.668062 3.289949 2.177483 1.110933 2.128372 14 H 3.232920 2.131382 1.110338 2.175748 3.338296 6 7 8 9 10 6 C 0.000000 7 H 2.181619 0.000000 8 H 3.444272 2.494398 0.000000 9 H 3.666969 4.117995 2.519778 0.000000 10 H 3.232102 4.789520 4.230677 2.272061 0.000000 11 H 2.127388 4.301210 5.019443 4.175438 2.493047 12 H 1.087840 2.446221 4.301089 4.721788 4.146082 13 H 3.200156 4.722912 4.175340 2.904546 1.769059 14 H 3.723942 4.146916 2.492694 1.769085 2.851609 11 12 13 14 11 H 0.000000 12 H 2.494552 0.000000 13 H 2.519571 4.119257 0.000000 14 H 4.230568 4.790273 2.272160 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284366 -0.728908 -0.009292 2 6 0 -0.135689 -1.420904 -0.006703 3 6 0 1.216239 -0.773137 0.021313 4 6 0 1.218819 0.769336 -0.021044 5 6 0 -0.131084 1.421334 0.005732 6 6 0 -1.281972 0.732910 0.009785 7 1 0 -2.255164 -1.219292 -0.025766 8 1 0 -0.120323 -2.509422 -0.019637 9 1 0 1.747633 -1.113940 0.935693 10 1 0 1.814956 1.154796 0.832906 11 1 0 -0.112311 2.509877 0.017627 12 1 0 -2.251311 1.226368 0.026469 13 1 0 1.752564 1.108435 -0.934445 14 1 0 1.812281 -1.160610 -0.831594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0719955 4.9698190 2.5919300 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6302843086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000029 -0.000015 0.004172 Ang= -0.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.888920 0.000609 0.000176 -0.458062 Ang= 54.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316936634244E-01 A.U. after 8 cycles NFock= 7 Conv=0.90D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184375 -0.000014403 0.000015807 2 6 0.000172625 0.000039263 -0.000011328 3 6 0.000044115 0.000076160 0.000114910 4 6 0.000075122 -0.000041650 -0.000026901 5 6 0.000059614 0.000086537 0.000094847 6 6 -0.000135035 -0.000088811 -0.000060232 7 1 -0.000038559 -0.000039731 -0.000013904 8 1 0.000024248 -0.000033264 -0.000035419 9 1 -0.000086483 -0.000008522 -0.000036947 10 1 0.000033803 0.000045232 -0.000062225 11 1 -0.000003100 0.000004184 0.000023968 12 1 -0.000007538 0.000002831 0.000015980 13 1 -0.000042768 -0.000032403 -0.000027669 14 1 0.000088332 0.000004576 0.000009114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184375 RMS 0.000065360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244680 RMS 0.000043674 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 17 19 ITU= 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00712 0.00002 0.00667 0.01804 0.02127 Eigenvalues --- 0.02212 0.02363 0.03840 0.04329 0.06158 Eigenvalues --- 0.06591 0.09818 0.10320 0.10522 0.12762 Eigenvalues --- 0.13498 0.15992 0.16046 0.16152 0.19488 Eigenvalues --- 0.21953 0.22017 0.30729 0.33708 0.34105 Eigenvalues --- 0.34555 0.36845 0.37228 0.37279 0.37677 Eigenvalues --- 0.43937 0.44242 0.46132 0.49970 0.57682 Eigenvalues --- 0.71933 RFO step: Lambda=-7.11733888D-03 EMin=-7.11665044D-03 I= 1 Eig= -7.12D-03 Dot1= 4.19D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.19D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.05D-06. Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.07288845 RMS(Int)= 0.00543210 Iteration 2 RMS(Cart)= 0.00577290 RMS(Int)= 0.00123676 Iteration 3 RMS(Cart)= 0.00003354 RMS(Int)= 0.00123634 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00024 0.00000 0.02003 0.01954 2.55370 R2 2.76268 0.00003 0.00000 0.00096 0.00045 2.76312 R3 2.05555 0.00005 0.00000 0.00897 0.00897 2.06451 R4 2.83339 0.00005 0.00000 0.00123 0.00108 2.83447 R5 2.05735 0.00004 0.00000 -0.03760 -0.03760 2.01975 R6 2.91596 -0.00004 0.00000 -0.00620 -0.00581 2.91014 R7 2.09974 -0.00008 0.00000 0.00140 0.00140 2.10113 R8 2.09823 0.00005 0.00000 0.00533 0.00533 2.10357 R9 2.83336 0.00007 0.00000 0.00433 0.00495 2.83831 R10 2.09852 -0.00001 0.00000 0.02422 0.02422 2.12275 R11 2.09936 0.00000 0.00000 -0.02768 -0.02768 2.07168 R12 2.53427 0.00015 0.00000 0.00419 0.00427 2.53854 R13 2.05748 0.00001 0.00000 -0.03796 -0.03796 2.01952 R14 2.05572 0.00001 0.00000 0.01892 0.01892 2.07464 A1 2.11128 -0.00004 0.00000 0.00762 0.00446 2.11574 A2 2.13160 0.00003 0.00000 0.02465 0.02620 2.15780 A3 2.04030 0.00001 0.00000 -0.03227 -0.03070 2.00960 A4 2.15249 0.00003 0.00000 -0.02562 -0.03029 2.12220 A5 2.12704 -0.00001 0.00000 0.04747 0.04695 2.17400 A6 2.00363 -0.00002 0.00000 -0.02134 -0.02123 1.98240 A7 2.01846 -0.00001 0.00000 0.01217 0.00979 2.02825 A8 1.89029 0.00001 0.00000 0.04018 0.04114 1.93143 A9 1.89537 0.00000 0.00000 -0.00773 -0.00720 1.88818 A10 1.90539 0.00000 0.00000 -0.01271 -0.01345 1.89195 A11 1.90377 0.00001 0.00000 -0.00777 -0.00641 1.89736 A12 1.84250 -0.00001 0.00000 -0.02774 -0.02814 1.81436 A13 2.01827 0.00002 0.00000 0.01257 0.01053 2.02880 A14 1.90368 -0.00001 0.00000 -0.02275 -0.02250 1.88118 A15 1.90551 0.00001 0.00000 -0.00593 -0.00628 1.89923 A16 1.89509 -0.00001 0.00000 -0.00995 -0.00955 1.88554 A17 1.89073 -0.00001 0.00000 0.04765 0.04821 1.93894 A18 1.84251 -0.00001 0.00000 -0.02483 -0.02518 1.81733 A19 2.15253 0.00004 0.00000 -0.02815 -0.03054 2.12199 A20 2.00362 -0.00002 0.00000 -0.00669 -0.00633 1.99729 A21 2.12703 -0.00002 0.00000 0.03460 0.03487 2.16190 A22 2.11141 -0.00005 0.00000 0.01557 0.01166 2.12307 A23 2.04015 0.00003 0.00000 -0.03291 -0.03241 2.00775 A24 2.13163 0.00002 0.00000 0.01740 0.01783 2.14945 D1 0.00472 -0.00001 0.00000 -0.18956 -0.18905 -0.18433 D2 3.14041 0.00000 0.00000 -0.07659 -0.07366 3.06675 D3 -3.13717 -0.00001 0.00000 -0.17752 -0.17783 2.96818 D4 -0.00148 0.00000 0.00000 -0.06456 -0.06244 -0.06393 D5 0.02144 0.00001 0.00000 0.15143 0.15215 0.17359 D6 -3.12093 0.00002 0.00000 0.23347 0.23246 -2.88847 D7 -3.11987 0.00001 0.00000 0.13999 0.14182 -2.97805 D8 0.02094 0.00001 0.00000 0.22203 0.22214 0.24308 D9 -0.04942 -0.00001 0.00000 0.06536 0.06553 0.01611 D10 2.09486 -0.00001 0.00000 0.08878 0.08846 2.18332 D11 -2.19556 -0.00002 0.00000 0.07304 0.07274 -2.12282 D12 3.09770 -0.00002 0.00000 -0.04053 -0.03834 3.05936 D13 -1.04121 -0.00002 0.00000 -0.01712 -0.01540 -1.05662 D14 0.95156 -0.00003 0.00000 -0.03286 -0.03112 0.92044 D15 0.06693 0.00004 0.00000 0.09020 0.09048 0.15741 D16 2.20805 0.00004 0.00000 0.06806 0.06769 2.27574 D17 -2.06989 0.00003 0.00000 0.02294 0.02311 -2.04678 D18 -2.06934 0.00003 0.00000 0.03845 0.03936 -2.02998 D19 0.07179 0.00003 0.00000 0.01632 0.01656 0.08835 D20 2.07703 0.00003 0.00000 -0.02881 -0.02802 2.04901 D21 2.20863 0.00003 0.00000 0.08258 0.08288 2.29152 D22 -1.93343 0.00004 0.00000 0.06044 0.06009 -1.87334 D23 0.07182 0.00003 0.00000 0.01532 0.01551 0.08732 D24 -0.04716 -0.00004 0.00000 -0.12897 -0.12926 -0.17642 D25 3.09877 -0.00002 0.00000 -0.06718 -0.06821 3.03056 D26 -2.19283 -0.00004 0.00000 -0.10007 -0.09960 -2.29243 D27 0.95311 -0.00003 0.00000 -0.03828 -0.03856 0.91455 D28 2.09748 -0.00003 0.00000 -0.09047 -0.08976 2.00771 D29 -1.03977 -0.00001 0.00000 -0.02868 -0.02872 -1.06849 D30 0.00235 0.00001 0.00000 0.01458 0.01512 0.01747 D31 -3.13842 0.00001 0.00000 -0.07181 -0.07179 3.07298 D32 3.13930 0.00000 0.00000 -0.05158 -0.05194 3.08736 D33 -0.00147 -0.00001 0.00000 -0.13797 -0.13885 -0.14032 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.406412 0.001800 NO RMS Displacement 0.075425 0.001200 NO Predicted change in Energy=-1.296128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718101 2.008172 0.058259 2 6 0 -0.369841 1.963464 0.138050 3 6 0 0.459405 3.213325 0.134633 4 6 0 -0.314232 4.542645 0.057590 5 6 0 -1.806136 4.452332 0.205846 6 6 0 -2.443989 3.270148 0.194185 7 1 0 -2.344498 1.127031 -0.099090 8 1 0 0.209638 1.065761 0.112030 9 1 0 1.124434 3.245375 1.025122 10 1 0 0.075864 5.214162 0.869201 11 1 0 -2.303493 5.396939 0.255188 12 1 0 -3.524115 3.169009 0.362662 13 1 0 -0.040453 5.057842 -0.870561 14 1 0 1.164421 3.160119 -0.725160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351358 0.000000 3 C 2.489931 1.499938 0.000000 4 C 2.897309 2.581035 1.539981 0.000000 5 C 2.450194 2.874370 2.583193 1.501970 0.000000 6 C 1.462181 2.452073 2.904561 2.484708 1.343337 7 H 1.092493 2.157573 3.502730 3.976550 3.382373 8 H 2.146440 1.068805 2.162157 3.516550 3.942209 9 H 3.247383 2.159409 1.111872 2.165360 3.273560 10 H 3.762221 3.361588 2.165651 1.123309 2.135965 11 H 3.444590 3.942268 3.523679 2.173942 1.068682 12 H 2.168384 3.384262 3.990287 3.504753 2.150108 13 H 3.602456 3.271233 2.159286 1.096287 2.154746 14 H 3.201508 2.128632 1.113159 2.170366 3.370577 6 7 8 9 10 6 C 0.000000 7 H 2.165377 0.000000 8 H 3.450769 2.563578 0.000000 9 H 3.663975 4.217193 2.534029 0.000000 10 H 3.253383 4.847719 4.219056 2.236053 0.000000 11 H 2.132299 4.284776 5.009533 4.119795 2.464095 12 H 1.097854 2.402995 4.292712 4.696135 4.171221 13 H 3.179076 4.621154 4.118827 2.869775 1.750639 14 H 3.725309 4.103403 2.449251 1.752813 2.818871 11 12 13 14 11 H 0.000000 12 H 2.542664 0.000000 13 H 2.550225 4.150232 0.000000 14 H 4.241565 4.813086 2.252601 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206174 -0.841621 -0.066895 2 6 0 -0.001644 -1.443430 0.047575 3 6 0 1.274310 -0.654929 0.043113 4 6 0 1.128929 0.873487 -0.076674 5 6 0 -0.266074 1.418726 0.035549 6 6 0 -1.339667 0.611320 0.028570 7 1 0 -2.141179 -1.384276 -0.224483 8 1 0 0.149543 -2.501479 0.051891 9 1 0 1.877857 -0.880124 0.949356 10 1 0 1.751487 1.341807 0.732597 11 1 0 -0.323424 2.485675 0.055787 12 1 0 -2.365542 0.975215 0.171558 13 1 0 1.607481 1.202424 -1.006532 14 1 0 1.905692 -1.020554 -0.797601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0370763 4.9901478 2.5941387 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6221851278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998905 0.002557 -0.001916 -0.046667 Ang= 5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.347323786127E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009984951 -0.003334426 0.002871705 2 6 -0.015758838 0.012071481 -0.008494796 3 6 0.003892849 0.001187267 0.003129301 4 6 0.003155516 0.003224948 0.011919400 5 6 0.006640009 -0.012263311 -0.008315093 6 6 -0.003375181 0.001606899 0.004724682 7 1 0.004247661 -0.000118835 0.003176327 8 1 0.001222391 -0.009641058 0.000450586 9 1 -0.001948776 -0.002754053 0.000781438 10 1 -0.002597264 -0.002132222 -0.002916210 11 1 -0.005952932 0.006920139 0.003295802 12 1 0.003937299 0.003278200 -0.003739130 13 1 -0.002427289 0.002697436 -0.006474155 14 1 -0.001020395 -0.000742467 -0.000409857 ------------------------------------------------------------------- Cartesian Forces: Max 0.015758838 RMS 0.005814254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014248281 RMS 0.003109213 Search for a local minimum. Step number 20 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 17 20 19 ITU= 0 0 0 1 0 0 0 0 0 0 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 -0.99322. Iteration 1 RMS(Cart)= 0.07309829 RMS(Int)= 0.00522017 Iteration 2 RMS(Cart)= 0.00585425 RMS(Int)= 0.00003748 Iteration 3 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55370 -0.01425 -0.01941 0.00000 -0.01941 2.53429 R2 2.76312 0.00063 -0.00044 0.00000 -0.00044 2.76268 R3 2.06451 -0.00280 -0.00891 0.00000 -0.00891 2.05561 R4 2.83447 0.00065 -0.00107 0.00000 -0.00107 2.83340 R5 2.01975 0.00875 0.03735 0.00000 0.03735 2.05710 R6 2.91014 0.00247 0.00577 0.00000 0.00577 2.91591 R7 2.10113 -0.00062 -0.00139 0.00000 -0.00139 2.09975 R8 2.10357 -0.00029 -0.00529 0.00000 -0.00529 2.09827 R9 2.83831 -0.00179 -0.00491 0.00000 -0.00492 2.83339 R10 2.12275 -0.00428 -0.02406 0.00000 -0.02406 2.09869 R11 2.07168 0.00614 0.02749 0.00000 0.02749 2.09917 R12 2.53854 -0.00416 -0.00424 0.00000 -0.00424 2.53430 R13 2.01952 0.00904 0.03770 0.00000 0.03770 2.05722 R14 2.07464 -0.00475 -0.01880 0.00000 -0.01880 2.05585 A1 2.11574 0.00014 -0.00443 0.00000 -0.00441 2.11133 A2 2.15780 -0.00362 -0.02602 0.00000 -0.02603 2.13177 A3 2.00960 0.00349 0.03050 0.00000 0.03049 2.04008 A4 2.12220 0.00350 0.03009 0.00000 0.03012 2.15232 A5 2.17400 -0.00593 -0.04664 0.00000 -0.04663 2.12736 A6 1.98240 0.00261 0.02109 0.00000 0.02109 2.00349 A7 2.02825 -0.00168 -0.00973 0.00000 -0.00971 2.01854 A8 1.93143 -0.00159 -0.04086 0.00000 -0.04087 1.89056 A9 1.88818 -0.00010 0.00715 0.00000 0.00714 1.89532 A10 1.89195 0.00261 0.01336 0.00000 0.01336 1.90531 A11 1.89736 0.00046 0.00637 0.00000 0.00636 1.90372 A12 1.81436 0.00054 0.02794 0.00000 0.02795 1.84231 A13 2.02880 -0.00312 -0.01045 0.00000 -0.01044 2.01836 A14 1.88118 0.00224 0.02235 0.00000 0.02234 1.90352 A15 1.89923 0.00249 0.00624 0.00000 0.00624 1.90547 A16 1.88554 0.00031 0.00949 0.00000 0.00948 1.89502 A17 1.93894 -0.00171 -0.04788 0.00000 -0.04788 1.89106 A18 1.81733 0.00023 0.02501 0.00000 0.02501 1.84235 A19 2.12199 0.00228 0.03033 0.00000 0.03035 2.15234 A20 1.99729 0.00108 0.00628 0.00000 0.00628 2.00357 A21 2.16190 -0.00325 -0.03464 0.00000 -0.03464 2.12727 A22 2.12307 -0.00064 -0.01158 0.00000 -0.01156 2.11151 A23 2.00775 0.00313 0.03219 0.00000 0.03218 2.03993 A24 2.14945 -0.00245 -0.01771 0.00000 -0.01771 2.13174 D1 -0.18433 0.00245 0.18776 0.00000 0.18776 0.00343 D2 3.06675 0.00008 0.07316 0.00000 0.07314 3.13989 D3 2.96818 0.00234 0.17663 0.00000 0.17663 -3.13837 D4 -0.06393 -0.00003 0.06202 0.00000 0.06201 -0.00192 D5 0.17359 -0.00127 -0.15111 0.00000 -0.15112 0.02247 D6 -2.88847 -0.00177 -0.23088 0.00000 -0.23087 -3.11935 D7 -2.97805 -0.00121 -0.14086 0.00000 -0.14088 -3.11892 D8 0.24308 -0.00171 -0.22063 0.00000 -0.22063 0.02245 D9 0.01611 -0.00155 -0.06508 0.00000 -0.06509 -0.04897 D10 2.18332 -0.00066 -0.08786 0.00000 -0.08786 2.09546 D11 -2.12282 -0.00090 -0.07225 0.00000 -0.07225 -2.19506 D12 3.05936 0.00006 0.03808 0.00000 0.03806 3.09742 D13 -1.05662 0.00095 0.01530 0.00000 0.01529 -1.04133 D14 0.92044 0.00071 0.03091 0.00000 0.03090 0.95133 D15 0.15741 -0.00064 -0.08987 0.00000 -0.08987 0.06754 D16 2.27574 -0.00061 -0.06723 0.00000 -0.06722 2.20852 D17 -2.04678 0.00199 -0.02295 0.00000 -0.02295 -2.06973 D18 -2.02998 0.00058 -0.03909 0.00000 -0.03910 -2.06908 D19 0.08835 0.00061 -0.01645 0.00000 -0.01645 0.07190 D20 2.04901 0.00321 0.02783 0.00000 0.02782 2.07683 D21 2.29152 -0.00159 -0.08232 0.00000 -0.08232 2.20919 D22 -1.87334 -0.00156 -0.05968 0.00000 -0.05968 -1.93302 D23 0.08732 0.00103 -0.01540 0.00000 -0.01540 0.07192 D24 -0.17642 0.00183 0.12838 0.00000 0.12838 -0.04804 D25 3.03056 0.00015 0.06775 0.00000 0.06776 3.09832 D26 -2.29243 0.00079 0.09893 0.00000 0.09892 -2.19351 D27 0.91455 -0.00089 0.03830 0.00000 0.03830 0.95285 D28 2.00771 0.00124 0.08916 0.00000 0.08915 2.09687 D29 -1.06849 -0.00044 0.02853 0.00000 0.02853 -1.03997 D30 0.01747 -0.00063 -0.01502 0.00000 -0.01502 0.00245 D31 3.07298 0.00018 0.07130 0.00000 0.07130 -3.13891 D32 3.08736 0.00141 0.05159 0.00000 0.05159 3.13895 D33 -0.14032 0.00222 0.13791 0.00000 0.13792 -0.00240 Item Value Threshold Converged? Maximum Force 0.014248 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.403638 0.001800 NO RMS Displacement 0.074918 0.001200 NO Predicted change in Energy=-5.196447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714135 2.003344 0.124162 2 6 0 -0.373741 1.980616 0.087494 3 6 0 0.471722 3.218776 0.103663 4 6 0 -0.300146 4.554870 0.098138 5 6 0 -1.793582 4.441780 0.168576 6 6 0 -2.443873 3.268946 0.179140 7 1 0 -2.308852 1.092583 0.114506 8 1 0 0.184709 1.047047 0.047975 9 1 0 1.129276 3.181051 0.998553 10 1 0 0.047962 5.178411 0.948668 11 1 0 -2.322180 5.392709 0.206528 12 1 0 -3.529034 3.209283 0.228246 13 1 0 -0.035439 5.125379 -0.817505 14 1 0 1.156218 3.191528 -0.770189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341088 0.000000 3 C 2.501133 1.499370 0.000000 4 C 2.917247 2.575328 1.543035 0.000000 5 C 2.440134 2.842508 2.575181 1.499368 0.000000 6 C 1.461948 2.440009 2.917004 2.501146 1.341092 7 H 1.087781 2.129316 3.500344 4.002824 3.389033 8 H 2.127420 1.088568 2.191321 3.541529 3.930953 9 H 3.199459 2.128411 1.111138 2.177469 3.289589 10 H 3.723687 3.338465 2.175724 1.110578 2.131304 11 H 3.444459 3.931026 3.541533 2.191425 1.088633 12 H 2.181509 3.388998 4.002707 3.500464 2.129413 13 H 3.667678 3.289833 2.177360 1.110834 2.128552 14 H 3.232734 2.131361 1.110357 2.175704 3.338522 6 7 8 9 10 6 C 0.000000 7 H 2.181505 0.000000 8 H 3.444342 2.494865 0.000000 9 H 3.666955 4.118733 2.519877 0.000000 10 H 3.232255 4.790030 4.230617 2.271821 0.000000 11 H 2.127423 4.301131 5.019404 4.175078 2.492844 12 H 1.087908 2.445854 4.301123 4.721654 4.146248 13 H 3.200032 4.722340 4.174963 2.904313 1.768936 14 H 3.723960 4.146681 2.492392 1.768978 2.851386 11 12 13 14 11 H 0.000000 12 H 2.494857 0.000000 13 H 2.519781 4.119493 0.000000 14 H 4.230653 4.790487 2.272017 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284051 -0.729443 -0.009681 2 6 0 -0.135080 -1.421086 -0.006342 3 6 0 1.216516 -0.772605 0.021467 4 6 0 1.218421 0.769832 -0.021424 5 6 0 -0.131699 1.421393 0.005924 6 6 0 -1.282248 0.732372 0.009914 7 1 0 -2.254779 -1.220005 -0.027094 8 1 0 -0.118990 -2.509460 -0.019163 9 1 0 1.748378 -1.112774 0.935817 10 1 0 1.814852 1.155711 0.832245 11 1 0 -0.113232 2.509804 0.017877 12 1 0 -2.251949 1.225238 0.027467 13 1 0 1.751852 1.108773 -0.934945 14 1 0 1.812718 -1.160066 -0.831357 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0717233 4.9699345 2.5918943 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6299245693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000013 -0.000212 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998915 -0.002539 0.001903 0.046455 Ang= -5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316935212690E-01 A.U. after 6 cycles NFock= 5 Conv=0.63D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105994 -0.000031724 0.000032051 2 6 0.000056082 0.000121343 -0.000059639 3 6 0.000070321 0.000080930 0.000133877 4 6 0.000093858 -0.000024052 0.000055856 5 6 0.000107121 0.000002240 0.000040389 6 6 -0.000160689 -0.000078865 -0.000032675 7 1 -0.000007020 -0.000037174 0.000005017 8 1 0.000029322 -0.000096788 -0.000032278 9 1 -0.000099875 -0.000026755 -0.000032757 10 1 0.000016628 0.000030935 -0.000083343 11 1 -0.000044441 0.000049130 0.000044896 12 1 0.000022834 0.000024067 -0.000007958 13 1 -0.000059374 -0.000012688 -0.000069734 14 1 0.000081227 -0.000000600 0.000006300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160689 RMS 0.000065149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137770 RMS 0.000039047 Search for a local minimum. Step number 21 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 17 20 19 21 ITU= 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00516 0.00025 0.00625 0.01890 0.02147 Eigenvalues --- 0.02210 0.02457 0.03451 0.04201 0.05755 Eigenvalues --- 0.06593 0.08966 0.10291 0.10526 0.12748 Eigenvalues --- 0.13634 0.15985 0.16027 0.16144 0.19642 Eigenvalues --- 0.21944 0.21982 0.27558 0.31496 0.33807 Eigenvalues --- 0.34313 0.36955 0.37221 0.37273 0.37643 Eigenvalues --- 0.43863 0.44225 0.45445 0.50786 0.57498 Eigenvalues --- 0.70820 RFO step: Lambda=-5.16104509D-03 EMin=-5.16051759D-03 I= 1 Eig= -5.16D-03 Dot1= -3.12D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.12D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.84D-06. Quartic linear search produced a step of -0.00051. Iteration 1 RMS(Cart)= 0.07064481 RMS(Int)= 0.00631344 Iteration 2 RMS(Cart)= 0.00531940 RMS(Int)= 0.00077326 Iteration 3 RMS(Cart)= 0.00003702 RMS(Int)= 0.00077221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53429 0.00014 0.00000 -0.03255 -0.03225 2.50204 R2 2.76268 0.00002 0.00000 -0.00306 -0.00331 2.75937 R3 2.05561 0.00003 0.00000 -0.01294 -0.01294 2.04267 R4 2.83340 0.00005 0.00000 -0.01317 -0.01262 2.82078 R5 2.05710 0.00010 0.00000 0.03068 0.03068 2.08777 R6 2.91591 -0.00002 0.00000 0.00907 0.00932 2.92524 R7 2.09975 -0.00008 0.00000 0.01728 0.01728 2.11703 R8 2.09827 0.00005 0.00000 -0.01522 -0.01522 2.08305 R9 2.83339 0.00005 0.00000 -0.02764 -0.02799 2.80541 R10 2.09869 -0.00004 0.00000 -0.03345 -0.03345 2.06524 R11 2.09917 0.00004 0.00000 0.03205 0.03205 2.13122 R12 2.53430 0.00012 0.00000 -0.00259 -0.00314 2.53115 R13 2.05722 0.00007 0.00000 0.03604 0.03604 2.09325 R14 2.05585 -0.00002 0.00000 -0.01210 -0.01210 2.04375 A1 2.11133 -0.00003 0.00000 -0.00780 -0.00957 2.10176 A2 2.13177 0.00000 0.00000 -0.02655 -0.02711 2.10466 A3 2.04008 0.00003 0.00000 0.03433 0.03364 2.07372 A4 2.15232 0.00005 0.00000 0.01915 0.01753 2.16985 A5 2.12736 -0.00005 0.00000 -0.03501 -0.03657 2.09080 A6 2.00349 0.00000 0.00000 0.01631 0.01450 2.01800 A7 2.01854 -0.00003 0.00000 -0.01348 -0.01428 2.00426 A8 1.89056 0.00000 0.00000 -0.01106 -0.01126 1.87930 A9 1.89532 0.00000 0.00000 -0.00969 -0.01139 1.88393 A10 1.90531 0.00002 0.00000 0.05725 0.05782 1.96313 A11 1.90372 0.00002 0.00000 -0.05506 -0.05589 1.84782 A12 1.84231 -0.00001 0.00000 0.03707 0.03795 1.88026 A13 2.01836 0.00000 0.00000 -0.00654 -0.00735 2.01100 A14 1.90352 0.00001 0.00000 -0.00266 -0.00242 1.90110 A15 1.90547 0.00002 0.00000 0.02811 0.02803 1.93350 A16 1.89502 0.00000 0.00000 0.00280 0.00316 1.89818 A17 1.89106 -0.00003 0.00000 -0.03598 -0.03566 1.85540 A18 1.84235 0.00000 0.00000 0.01625 0.01595 1.85830 A19 2.15234 0.00006 0.00000 0.01166 0.00977 2.16211 A20 2.00357 -0.00001 0.00000 0.00300 0.00359 2.00716 A21 2.12727 -0.00005 0.00000 -0.01449 -0.01391 2.11335 A22 2.11151 -0.00005 0.00000 -0.00832 -0.01022 2.10129 A23 2.03993 0.00005 0.00000 0.02670 0.02714 2.06707 A24 2.13174 0.00000 0.00000 -0.01837 -0.01787 2.11387 D1 0.00343 0.00001 0.00000 -0.04525 -0.04522 -0.04178 D2 3.13989 0.00000 0.00000 0.06885 0.06686 -3.07644 D3 -3.13837 0.00001 0.00000 -0.13144 -0.12972 3.01509 D4 -0.00192 0.00000 0.00000 -0.01734 -0.01764 -0.01956 D5 0.02247 0.00000 0.00000 0.13527 0.13437 0.15684 D6 -3.11935 0.00000 0.00000 0.18108 0.18097 -2.93837 D7 -3.11892 0.00000 0.00000 0.21710 0.21740 -2.90152 D8 0.02245 0.00000 0.00000 0.26291 0.26400 0.28645 D9 -0.04897 -0.00002 0.00000 -0.05764 -0.05722 -0.10619 D10 2.09546 -0.00002 0.00000 -0.00059 -0.00020 2.09526 D11 -2.19506 -0.00003 0.00000 0.03222 0.03260 -2.16247 D12 3.09742 -0.00002 0.00000 -0.16421 -0.16494 2.93249 D13 -1.04133 -0.00001 0.00000 -0.10716 -0.10791 -1.14924 D14 0.95133 -0.00002 0.00000 -0.07436 -0.07512 0.87622 D15 0.06754 0.00003 0.00000 0.07570 0.07505 0.14259 D16 2.20852 0.00003 0.00000 0.07259 0.07206 2.28058 D17 -2.06973 0.00005 0.00000 0.10571 0.10551 -1.96422 D18 -2.06908 0.00004 0.00000 0.05475 0.05420 -2.01488 D19 0.07190 0.00004 0.00000 0.05164 0.05121 0.12311 D20 2.07683 0.00005 0.00000 0.08477 0.08466 2.16149 D21 2.20919 0.00002 0.00000 0.00953 0.00997 2.21916 D22 -1.93302 0.00003 0.00000 0.00643 0.00699 -1.92603 D23 0.07192 0.00004 0.00000 0.03955 0.04043 0.11235 D24 -0.04804 -0.00003 0.00000 0.00605 0.00623 -0.04181 D25 3.09832 -0.00002 0.00000 -0.03436 -0.03426 3.06405 D26 -2.19351 -0.00004 0.00000 0.01200 0.01215 -2.18136 D27 0.95285 -0.00003 0.00000 -0.02841 -0.02834 0.92450 D28 2.09687 -0.00002 0.00000 0.01010 0.01021 2.10708 D29 -1.03997 -0.00001 0.00000 -0.03032 -0.03028 -1.07024 D30 0.00245 0.00001 0.00000 -0.11234 -0.11207 -0.10962 D31 -3.13891 0.00001 0.00000 -0.16060 -0.15995 2.98433 D32 3.13895 0.00000 0.00000 -0.06908 -0.06917 3.06978 D33 -0.00240 0.00000 0.00000 -0.11734 -0.11704 -0.11945 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.342287 0.001800 NO RMS Displacement 0.073764 0.001200 NO Predicted change in Energy=-8.915853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704475 2.006097 0.114526 2 6 0 -0.380514 1.993182 0.115529 3 6 0 0.473086 3.216517 0.169848 4 6 0 -0.300890 4.553964 0.078171 5 6 0 -1.779329 4.434895 0.141043 6 6 0 -2.431679 3.267819 0.221294 7 1 0 -2.263321 1.094409 -0.043372 8 1 0 0.159277 1.039942 -0.027803 9 1 0 1.104990 3.149683 1.092488 10 1 0 0.033195 5.212751 0.883631 11 1 0 -2.326498 5.397950 0.152790 12 1 0 -3.496176 3.234341 0.409377 13 1 0 -0.066888 5.086267 -0.888169 14 1 0 1.148126 3.198507 -0.701399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324024 0.000000 3 C 2.491976 1.492692 0.000000 4 C 2.909123 2.562292 1.547969 0.000000 5 C 2.430096 2.814124 2.560986 1.484558 0.000000 6 C 1.460194 2.417263 2.905673 2.492973 1.339428 7 H 1.080933 2.092368 3.469399 3.979250 3.380400 8 H 2.104110 1.104801 2.207945 3.545607 3.913107 9 H 3.187050 2.121006 1.120284 2.230996 3.297926 10 H 3.727418 3.335679 2.165165 1.092876 2.107543 11 H 3.448629 3.921821 3.549170 2.195670 1.107703 12 H 2.192193 3.366625 3.976522 3.472889 2.112084 13 H 3.629674 3.266947 2.215160 1.127793 2.101432 14 H 3.197641 2.111142 1.102304 2.131816 3.287607 6 7 8 9 10 6 C 0.000000 7 H 2.195928 0.000000 8 H 3.426154 2.423260 0.000000 9 H 3.644306 4.106074 2.569131 0.000000 10 H 3.208902 4.805628 4.273048 2.334227 0.000000 11 H 2.133826 4.308472 5.020350 4.208663 2.477211 12 H 1.081503 2.510820 4.285889 4.652369 4.073755 13 H 3.182750 4.633889 4.142960 3.007766 1.779127 14 H 3.697454 4.061798 2.467986 1.795069 2.795097 11 12 13 14 11 H 0.000000 12 H 2.472891 0.000000 13 H 2.507305 4.107709 0.000000 14 H 4.200023 4.775421 2.252727 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377026 -0.518674 -0.032185 2 6 0 -0.359604 -1.365335 0.000342 3 6 0 1.074170 -0.955936 0.069731 4 6 0 1.321586 0.567743 -0.046003 5 6 0 0.100053 1.410937 -0.017784 6 6 0 -1.144374 0.920413 0.051901 7 1 0 -2.383819 -0.874776 -0.199443 8 1 0 -0.541839 -2.447645 -0.126064 9 1 0 1.506908 -1.390145 1.007407 10 1 0 1.984198 0.881801 0.764361 11 1 0 0.284847 2.503103 -0.023142 12 1 0 -1.993106 1.570625 0.214769 13 1 0 1.854574 0.814588 -1.008763 14 1 0 1.599406 -1.412442 -0.785139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1052323 5.0142229 2.6213077 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9266710782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996814 -0.000026 -0.000351 0.079766 Ang= -9.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.355624587645E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019169773 0.002006205 -0.002178780 2 6 0.023999607 -0.011838838 -0.008106844 3 6 0.000137131 0.003450156 0.001181374 4 6 0.005218628 -0.001306108 -0.009500638 5 6 -0.012997713 0.009446802 0.005364829 6 6 -0.001602412 0.000381924 0.003391694 7 1 -0.006210026 -0.002208300 0.003416747 8 1 0.000133175 0.006206763 0.003905186 9 1 -0.003562166 0.004879773 -0.004941136 10 1 0.003509786 0.005882884 0.005338527 11 1 0.004332884 -0.007046657 0.000625788 12 1 -0.003887602 -0.002613851 -0.003696194 13 1 0.003030813 -0.004768821 0.006376614 14 1 0.007067669 -0.002471933 -0.001177165 ------------------------------------------------------------------- Cartesian Forces: Max 0.023999607 RMS 0.007022971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026865332 RMS 0.004656290 Search for a local minimum. Step number 22 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 17 20 19 22 21 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99596. Iteration 1 RMS(Cart)= 0.07050434 RMS(Int)= 0.00700178 Iteration 2 RMS(Cart)= 0.00564386 RMS(Int)= 0.00005031 Iteration 3 RMS(Cart)= 0.00004643 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50204 0.02687 0.03212 0.00000 0.03212 2.53416 R2 2.75937 0.00201 0.00330 0.00000 0.00330 2.76267 R3 2.04267 0.00457 0.01289 0.00000 0.01289 2.05556 R4 2.82078 0.00532 0.01257 0.00000 0.01257 2.83335 R5 2.08777 -0.00580 -0.03055 0.00000 -0.03055 2.05722 R6 2.92524 -0.00098 -0.00929 0.00000 -0.00929 2.91595 R7 2.11703 -0.00637 -0.01721 0.00000 -0.01721 2.09982 R8 2.08305 0.00530 0.01516 0.00000 0.01516 2.09821 R9 2.80541 0.01285 0.02787 0.00000 0.02787 2.83328 R10 2.06524 0.00855 0.03332 0.00000 0.03332 2.09855 R11 2.13122 -0.00709 -0.03192 0.00000 -0.03192 2.09930 R12 2.53115 0.00484 0.00313 0.00000 0.00313 2.53429 R13 2.09325 -0.00826 -0.03589 0.00000 -0.03589 2.05736 R14 2.04375 0.00326 0.01205 0.00000 0.01205 2.05580 A1 2.10176 -0.00068 0.00953 0.00000 0.00954 2.11130 A2 2.10466 0.00468 0.02700 0.00000 0.02700 2.13166 A3 2.07372 -0.00385 -0.03350 0.00000 -0.03350 2.04022 A4 2.16985 -0.00295 -0.01746 0.00000 -0.01745 2.15240 A5 2.09080 0.00503 0.03642 0.00000 0.03643 2.12722 A6 2.01800 -0.00190 -0.01445 0.00000 -0.01444 2.00356 A7 2.00426 0.00107 0.01423 0.00000 0.01423 2.01848 A8 1.87930 0.00241 0.01121 0.00000 0.01121 1.89052 A9 1.88393 -0.00084 0.01134 0.00000 0.01135 1.89528 A10 1.96313 -0.00508 -0.05759 0.00000 -0.05759 1.90554 A11 1.84782 0.00367 0.05567 0.00000 0.05567 1.90349 A12 1.88026 -0.00128 -0.03780 0.00000 -0.03780 1.84246 A13 2.01100 0.00238 0.00732 0.00000 0.00733 2.01833 A14 1.90110 -0.00066 0.00241 0.00000 0.00241 1.90351 A15 1.93350 -0.00388 -0.02792 0.00000 -0.02792 1.90558 A16 1.89818 -0.00049 -0.00314 0.00000 -0.00314 1.89504 A17 1.85540 0.00262 0.03552 0.00000 0.03551 1.89091 A18 1.85830 -0.00006 -0.01589 0.00000 -0.01589 1.84241 A19 2.16211 0.00081 -0.00973 0.00000 -0.00973 2.15238 A20 2.00716 -0.00065 -0.00357 0.00000 -0.00358 2.00359 A21 2.11335 -0.00013 0.01386 0.00000 0.01385 2.12721 A22 2.10129 -0.00050 0.01018 0.00000 0.01019 2.11148 A23 2.06707 -0.00229 -0.02703 0.00000 -0.02703 2.04004 A24 2.11387 0.00283 0.01780 0.00000 0.01780 2.13167 D1 -0.04178 -0.00075 0.04503 0.00000 0.04503 0.00325 D2 -3.07644 -0.00285 -0.06659 0.00000 -0.06658 3.14016 D3 3.01509 0.00121 0.12919 0.00000 0.12919 -3.13891 D4 -0.01956 -0.00089 0.01757 0.00000 0.01757 -0.00199 D5 0.15684 -0.00052 -0.13383 0.00000 -0.13382 0.02302 D6 -2.93837 -0.00152 -0.18024 0.00000 -0.18024 -3.11862 D7 -2.90152 -0.00285 -0.21652 0.00000 -0.21652 -3.11804 D8 0.28645 -0.00385 -0.26294 0.00000 -0.26294 0.02351 D9 -0.10619 0.00108 0.05699 0.00000 0.05699 -0.04921 D10 2.09526 -0.00292 0.00020 0.00000 0.00020 2.09546 D11 -2.16247 -0.00361 -0.03247 0.00000 -0.03247 -2.19493 D12 2.93249 0.00350 0.16427 0.00000 0.16427 3.09676 D13 -1.14924 -0.00050 0.10748 0.00000 0.10748 -1.04176 D14 0.87622 -0.00119 0.07482 0.00000 0.07482 0.95103 D15 0.14259 -0.00038 -0.07475 0.00000 -0.07474 0.06785 D16 2.28058 0.00015 -0.07177 0.00000 -0.07177 2.20881 D17 -1.96422 -0.00255 -0.10508 0.00000 -0.10508 -2.06930 D18 -2.01488 -0.00030 -0.05398 0.00000 -0.05398 -2.06886 D19 0.12311 0.00023 -0.05101 0.00000 -0.05100 0.07210 D20 2.16149 -0.00247 -0.08432 0.00000 -0.08432 2.07718 D21 2.21916 0.00172 -0.00993 0.00000 -0.00993 2.20923 D22 -1.92603 0.00224 -0.00696 0.00000 -0.00696 -1.93299 D23 0.11235 -0.00046 -0.04027 0.00000 -0.04027 0.07208 D24 -0.04181 -0.00050 -0.00620 0.00000 -0.00620 -0.04801 D25 3.06405 0.00035 0.03413 0.00000 0.03413 3.09818 D26 -2.18136 -0.00093 -0.01210 0.00000 -0.01210 -2.19346 D27 0.92450 -0.00008 0.02823 0.00000 0.02823 0.95273 D28 2.10708 -0.00195 -0.01017 0.00000 -0.01017 2.09691 D29 -1.07024 -0.00111 0.03016 0.00000 0.03016 -1.04009 D30 -0.10962 0.00069 0.11162 0.00000 0.11162 0.00200 D31 2.98433 0.00158 0.15930 0.00000 0.15930 -3.13955 D32 3.06978 -0.00020 0.06889 0.00000 0.06889 3.13867 D33 -0.11945 0.00069 0.11657 0.00000 0.11657 -0.00288 Item Value Threshold Converged? Maximum Force 0.026865 0.000450 NO RMS Force 0.004656 0.000300 NO Maximum Displacement 0.340988 0.001800 NO RMS Displacement 0.073467 0.001200 NO Predicted change in Energy=-1.743513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714098 2.003357 0.124129 2 6 0 -0.373768 1.980669 0.087641 3 6 0 0.471738 3.218764 0.103958 4 6 0 -0.300141 4.554872 0.098045 5 6 0 -1.793520 4.441763 0.168423 6 6 0 -2.443830 3.268949 0.179278 7 1 0 -2.308690 1.092554 0.113872 8 1 0 0.184603 1.046992 0.047741 9 1 0 1.129172 3.180936 0.998977 10 1 0 0.047892 5.178576 0.948393 11 1 0 -2.322188 5.392746 0.206242 12 1 0 -3.528945 3.209392 0.228933 13 1 0 -0.035537 5.125219 -0.817811 14 1 0 1.156216 3.191534 -0.769866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341018 0.000000 3 C 2.501100 1.499342 0.000000 4 C 2.917222 2.575277 1.543055 0.000000 5 C 2.440100 2.842394 2.575126 1.499309 0.000000 6 C 1.461941 2.439922 2.916972 2.501120 1.341087 7 H 1.087753 2.129168 3.500235 4.002770 3.389037 8 H 2.127331 1.088633 2.191391 3.541571 3.930903 9 H 3.199412 2.128380 1.111175 2.177685 3.289625 10 H 3.723713 3.338458 2.175679 1.110507 2.131207 11 H 3.444484 3.930989 3.541565 2.191441 1.088710 12 H 2.181553 3.388933 4.002646 3.500375 2.129343 13 H 3.667539 3.289748 2.177512 1.110902 2.128444 14 H 3.232599 2.131283 1.110325 2.175531 3.338323 6 7 8 9 10 6 C 0.000000 7 H 2.181567 0.000000 8 H 3.444279 2.494586 0.000000 9 H 3.666878 4.118694 2.520074 0.000000 10 H 3.232165 4.790144 4.230821 2.272068 0.000000 11 H 2.127448 4.301205 5.019432 4.175215 2.492777 12 H 1.087882 2.446071 4.301075 4.721423 4.145971 13 H 3.199969 4.722038 4.174874 2.904738 1.768978 14 H 3.723869 4.146358 2.492303 1.769082 2.851163 11 12 13 14 11 H 0.000000 12 H 2.494757 0.000000 13 H 2.519728 4.119462 0.000000 14 H 4.230534 4.790476 2.271940 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284391 -0.728806 -0.009773 2 6 0 -0.135804 -1.420952 -0.006316 3 6 0 1.216116 -0.773223 0.021661 4 6 0 1.218796 0.769225 -0.021522 5 6 0 -0.130956 1.421411 0.005828 6 6 0 -1.281861 0.732998 0.010084 7 1 0 -2.255264 -1.218997 -0.027798 8 1 0 -0.120371 -2.509395 -0.019587 9 1 0 1.747666 -1.113739 0.936108 10 1 0 1.815454 1.154928 0.831975 11 1 0 -0.111976 2.509891 0.017712 12 1 0 -2.251235 1.226429 0.028231 13 1 0 1.752217 1.107863 -0.935246 14 1 0 1.812107 -1.160902 -0.831170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0718444 4.9701134 2.5919915 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6309872900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000252 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996834 0.000026 0.000349 -0.079515 Ang= 9.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316934581091E-01 A.U. after 6 cycles NFock= 5 Conv=0.40D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181473 -0.000024046 0.000022742 2 6 0.000149906 0.000070444 -0.000092549 3 6 0.000069768 0.000097362 0.000138640 4 6 0.000115141 -0.000027526 0.000016331 5 6 0.000055388 0.000038276 0.000063645 6 6 -0.000164990 -0.000075899 -0.000017127 7 1 -0.000030463 -0.000043371 0.000021090 8 1 0.000028210 -0.000069032 -0.000018747 9 1 -0.000115414 -0.000007157 -0.000052567 10 1 0.000030632 0.000052942 -0.000060955 11 1 -0.000026657 0.000019519 0.000046280 12 1 0.000009481 0.000013442 -0.000024796 13 1 -0.000047914 -0.000034248 -0.000043699 14 1 0.000108384 -0.000010706 0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181473 RMS 0.000071357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240948 RMS 0.000047207 Search for a local minimum. Step number 23 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 17 20 19 22 21 23 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00053 0.00484 0.00956 0.02027 0.02139 Eigenvalues --- 0.02283 0.02457 0.03909 0.04086 0.06254 Eigenvalues --- 0.06574 0.09648 0.10517 0.10759 0.12758 Eigenvalues --- 0.14237 0.15984 0.16072 0.16200 0.19674 Eigenvalues --- 0.21947 0.22002 0.29200 0.31784 0.33794 Eigenvalues --- 0.34357 0.36945 0.37226 0.37274 0.37655 Eigenvalues --- 0.43843 0.44221 0.45656 0.50308 0.59961 Eigenvalues --- 0.75724 RFO step: Lambda=-5.65941270D-04 EMin=-5.34180935D-04 I= 1 Eig= -5.34D-04 Dot1= 8.04D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.04D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.53D-07. Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.06923668 RMS(Int)= 0.00246769 Iteration 2 RMS(Cart)= 0.00295097 RMS(Int)= 0.00064952 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00064952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53416 0.00024 0.00000 -0.00011 0.00017 2.53433 R2 2.76267 0.00003 0.00000 0.00058 0.00119 2.76386 R3 2.05556 0.00005 0.00000 -0.00021 -0.00021 2.05534 R4 2.83335 0.00008 0.00000 0.00055 0.00024 2.83359 R5 2.05722 0.00007 0.00000 0.00029 0.00029 2.05751 R6 2.91595 -0.00003 0.00000 -0.00003 -0.00065 2.91530 R7 2.09982 -0.00011 0.00000 -0.00015 -0.00015 2.09966 R8 2.09821 0.00007 0.00000 -0.00028 -0.00028 2.09792 R9 2.83328 0.00010 0.00000 0.00106 0.00083 2.83411 R10 2.09855 -0.00001 0.00000 -0.00076 -0.00076 2.09780 R11 2.09930 0.00001 0.00000 0.00092 0.00092 2.10022 R12 2.53429 0.00013 0.00000 -0.00078 -0.00043 2.53386 R13 2.05736 0.00003 0.00000 0.00024 0.00024 2.05760 R14 2.05580 -0.00001 0.00000 -0.00055 -0.00055 2.05525 A1 2.11130 -0.00004 0.00000 -0.00043 -0.00111 2.11019 A2 2.13166 0.00002 0.00000 0.00013 0.00047 2.13213 A3 2.04022 0.00002 0.00000 0.00030 0.00064 2.04086 A4 2.15240 0.00004 0.00000 -0.00098 -0.00260 2.14979 A5 2.12722 -0.00003 0.00000 -0.00008 0.00070 2.12792 A6 2.00356 -0.00001 0.00000 0.00101 0.00179 2.00535 A7 2.01848 -0.00002 0.00000 -0.00295 -0.00567 2.01282 A8 1.89052 0.00001 0.00000 -0.00430 -0.00349 1.88703 A9 1.89528 -0.00001 0.00000 0.00520 0.00609 1.90137 A10 1.90554 0.00000 0.00000 0.00171 0.00241 1.90795 A11 1.90349 0.00003 0.00000 -0.00054 0.00027 1.90377 A12 1.84246 -0.00001 0.00000 0.00126 0.00093 1.84338 A13 2.01833 0.00001 0.00000 -0.00292 -0.00555 2.01279 A14 1.90351 0.00001 0.00000 -0.00121 -0.00042 1.90309 A15 1.90558 0.00001 0.00000 0.00207 0.00275 1.90833 A16 1.89504 0.00000 0.00000 0.00553 0.00639 1.90143 A17 1.89091 -0.00001 0.00000 -0.00458 -0.00379 1.88712 A18 1.84241 -0.00001 0.00000 0.00151 0.00119 1.84360 A19 2.15238 0.00006 0.00000 -0.00050 -0.00197 2.15041 A20 2.00359 -0.00001 0.00000 0.00085 0.00156 2.00514 A21 2.12721 -0.00005 0.00000 -0.00038 0.00033 2.12754 A22 2.11148 -0.00006 0.00000 -0.00099 -0.00160 2.10988 A23 2.04004 0.00004 0.00000 0.00075 0.00105 2.04109 A24 2.13167 0.00001 0.00000 0.00024 0.00054 2.13221 D1 0.00325 0.00000 0.00000 0.01423 0.01423 0.01748 D2 3.14016 -0.00001 0.00000 0.00105 0.00109 3.14126 D3 -3.13891 0.00001 0.00000 0.01483 0.01481 -3.12409 D4 -0.00199 0.00000 0.00000 0.00166 0.00168 -0.00031 D5 0.02302 0.00000 0.00000 0.04754 0.04750 0.07052 D6 -3.11862 0.00000 0.00000 0.04353 0.04352 -3.07510 D7 -3.11804 -0.00001 0.00000 0.04697 0.04695 -3.07110 D8 0.02351 -0.00001 0.00000 0.04295 0.04296 0.06647 D9 -0.04921 -0.00002 0.00000 -0.11372 -0.11363 -0.16284 D10 2.09546 -0.00003 0.00000 -0.11694 -0.11715 1.97831 D11 -2.19493 -0.00004 0.00000 -0.11502 -0.11474 -2.30968 D12 3.09676 -0.00001 0.00000 -0.10140 -0.10134 2.99542 D13 -1.04176 -0.00001 0.00000 -0.10462 -0.10485 -1.14661 D14 0.95103 -0.00003 0.00000 -0.10269 -0.10245 0.84858 D15 0.06785 0.00003 0.00000 0.14947 0.14934 0.21719 D16 2.20881 0.00004 0.00000 0.15372 0.15346 2.36227 D17 -2.06930 0.00004 0.00000 0.15598 0.15614 -1.91317 D18 -2.06886 0.00003 0.00000 0.15592 0.15609 -1.91277 D19 0.07210 0.00004 0.00000 0.16018 0.16021 0.23231 D20 2.07718 0.00004 0.00000 0.16244 0.16289 2.24006 D21 2.20923 0.00003 0.00000 0.15379 0.15352 2.36275 D22 -1.93299 0.00004 0.00000 0.15804 0.15765 -1.77535 D23 0.07208 0.00004 0.00000 0.16030 0.16032 0.23240 D24 -0.04801 -0.00003 0.00000 -0.10217 -0.10208 -0.15010 D25 3.09818 -0.00002 0.00000 -0.09267 -0.09260 3.00558 D26 -2.19346 -0.00004 0.00000 -0.10287 -0.10261 -2.29607 D27 0.95273 -0.00003 0.00000 -0.09336 -0.09312 0.85961 D28 2.09691 -0.00003 0.00000 -0.10511 -0.10531 1.99159 D29 -1.04009 -0.00002 0.00000 -0.09561 -0.09583 -1.13592 D30 0.00200 0.00001 0.00000 0.00210 0.00212 0.00412 D31 -3.13955 0.00002 0.00000 0.00633 0.00632 -3.13324 D32 3.13867 0.00000 0.00000 -0.00806 -0.00801 3.13066 D33 -0.00288 0.00001 0.00000 -0.00383 -0.00382 -0.00670 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.203322 0.001800 NO RMS Displacement 0.069328 0.001200 NO Predicted change in Energy=-1.672296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713321 2.005452 0.095895 2 6 0 -0.373038 1.983459 0.054313 3 6 0 0.470978 3.219686 0.142589 4 6 0 -0.300807 4.552932 0.060341 5 6 0 -1.790150 4.441506 0.197022 6 6 0 -2.440675 3.269104 0.211038 7 1 0 -2.309091 1.096840 0.046474 8 1 0 0.185090 1.052494 -0.030868 9 1 0 1.039669 3.182427 1.096387 10 1 0 0.082275 5.241928 0.841920 11 1 0 -2.315835 5.392120 0.271526 12 1 0 -3.522628 3.208334 0.303421 13 1 0 -0.078703 5.047522 -0.909831 14 1 0 1.235141 3.192518 -0.662273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341107 0.000000 3 C 2.499541 1.499471 0.000000 4 C 2.913093 2.570494 1.542712 0.000000 5 C 2.439362 2.840874 2.570701 1.499747 0.000000 6 C 1.462573 2.439788 2.912876 2.499991 1.340859 7 H 1.087640 2.129426 3.499214 3.997245 3.388031 8 H 2.127947 1.088788 2.192839 3.535177 3.929237 9 H 3.156772 2.125837 1.111093 2.179117 3.225215 10 H 3.775645 3.383084 2.174768 1.110106 2.136011 11 H 3.444327 3.929454 3.535876 2.192983 1.088836 12 H 2.182564 3.388552 3.996859 3.499594 2.129204 13 H 3.596894 3.225630 2.179615 1.111388 2.126366 14 H 3.267624 2.135781 1.110174 2.175323 3.383894 6 7 8 9 10 6 C 0.000000 7 H 2.182459 0.000000 8 H 3.444781 2.495774 0.000000 9 H 3.592234 4.082424 2.556878 0.000000 10 H 3.264249 4.851095 4.280618 2.285367 0.000000 11 H 2.127543 4.301177 5.017810 4.101529 2.469582 12 H 1.087589 2.448898 4.301926 4.630769 4.173824 13 H 3.161966 4.636490 4.099074 2.958757 1.769841 14 H 3.778909 4.178010 2.465964 1.769518 2.791376 11 12 13 14 11 H 0.000000 12 H 2.495252 0.000000 13 H 2.553255 4.088424 0.000000 14 H 4.280147 4.854809 2.286594 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280252 -0.733193 -0.029772 2 6 0 -0.128715 -1.420564 -0.022492 3 6 0 1.217076 -0.765833 0.070166 4 6 0 1.214343 0.770686 -0.067896 5 6 0 -0.134860 1.420025 0.017268 6 6 0 -1.283270 0.728052 0.032453 7 1 0 -2.248419 -1.226077 -0.081540 8 1 0 -0.107185 -2.508192 -0.067883 9 1 0 1.671546 -1.046518 1.044435 10 1 0 1.873480 1.205555 0.712336 11 1 0 -0.118257 2.508156 0.052749 12 1 0 -2.253217 1.217010 0.086992 13 1 0 1.673528 1.053722 -1.039607 14 1 0 1.882593 -1.198701 -0.705849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0748165 4.9739626 2.5990428 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6666655980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003073 0.000132 -0.001851 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.315390792463E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302295 0.000112919 0.000239093 2 6 0.000266249 -0.000292216 -0.000010973 3 6 0.000061126 0.000192360 -0.000311605 4 6 0.000050260 -0.000051298 -0.000107192 5 6 0.000186111 0.000725226 0.000307786 6 6 -0.000082859 -0.000599490 -0.000297825 7 1 -0.000067684 -0.000004269 -0.000143916 8 1 -0.000058603 0.000077592 -0.000014412 9 1 -0.000084530 -0.000040076 0.000193941 10 1 0.000070850 -0.000007720 -0.000256537 11 1 0.000083022 -0.000072301 0.000134432 12 1 -0.000068345 -0.000066693 0.000042404 13 1 -0.000075831 -0.000140372 -0.000041807 14 1 0.000022530 0.000166337 0.000266610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725226 RMS 0.000212819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610515 RMS 0.000112904 Search for a local minimum. Step number 24 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- -0.00041 0.00468 0.00946 0.02024 0.02140 Eigenvalues --- 0.02280 0.02451 0.03908 0.04123 0.06256 Eigenvalues --- 0.06577 0.09556 0.10471 0.10725 0.12718 Eigenvalues --- 0.14209 0.15983 0.16068 0.16199 0.19607 Eigenvalues --- 0.21828 0.21972 0.29135 0.31778 0.33794 Eigenvalues --- 0.34347 0.36946 0.37224 0.37274 0.37641 Eigenvalues --- 0.43799 0.44202 0.45582 0.50251 0.59804 Eigenvalues --- 0.75712 Use linear search instead of GDIIS. RFO step: Lambda=-6.42767813D-04 EMin=-4.13838294D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10311889 RMS(Int)= 0.02111301 Iteration 2 RMS(Cart)= 0.01948794 RMS(Int)= 0.00190524 Iteration 3 RMS(Cart)= 0.00028944 RMS(Int)= 0.00188493 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00188493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53433 0.00028 0.00000 0.00242 0.00350 2.53783 R2 2.76386 -0.00014 0.00000 0.00104 0.00272 2.76658 R3 2.05534 0.00005 0.00000 0.00000 0.00000 2.05534 R4 2.83359 0.00021 0.00000 0.00033 -0.00019 2.83340 R5 2.05751 -0.00010 0.00000 -0.00208 -0.00208 2.05543 R6 2.91530 -0.00012 0.00000 -0.00176 -0.00354 2.91176 R7 2.09966 0.00012 0.00000 0.00366 0.00366 2.10332 R8 2.09792 -0.00018 0.00000 -0.00388 -0.00388 2.09405 R9 2.83411 -0.00001 0.00000 -0.00117 -0.00206 2.83206 R10 2.09780 -0.00016 0.00000 -0.00363 -0.00363 2.09416 R11 2.10022 -0.00004 0.00000 0.00167 0.00167 2.10189 R12 2.53386 0.00061 0.00000 0.00366 0.00438 2.53824 R13 2.05760 -0.00009 0.00000 -0.00170 -0.00170 2.05590 R14 2.05525 0.00008 0.00000 0.00103 0.00103 2.05628 A1 2.11019 -0.00002 0.00000 -0.00218 -0.00392 2.10627 A2 2.13213 0.00005 0.00000 0.00251 0.00338 2.13551 A3 2.04086 -0.00004 0.00000 -0.00033 0.00054 2.04140 A4 2.14979 -0.00006 0.00000 -0.00970 -0.01367 2.13612 A5 2.12792 0.00002 0.00000 0.00469 0.00664 2.13456 A6 2.00535 0.00004 0.00000 0.00478 0.00671 2.01206 A7 2.01282 0.00008 0.00000 -0.01146 -0.01894 1.99388 A8 1.88703 -0.00003 0.00000 -0.00366 -0.00126 1.88577 A9 1.90137 0.00007 0.00000 0.01447 0.01673 1.91810 A10 1.90795 -0.00003 0.00000 0.00523 0.00682 1.91478 A11 1.90377 -0.00010 0.00000 -0.00425 -0.00162 1.90215 A12 1.84338 0.00001 0.00000 0.00071 -0.00023 1.84315 A13 2.01279 0.00007 0.00000 -0.01235 -0.02024 1.99255 A14 1.90309 -0.00007 0.00000 -0.00199 0.00077 1.90386 A15 1.90833 -0.00001 0.00000 0.00422 0.00590 1.91423 A16 1.90143 -0.00001 0.00000 0.01425 0.01666 1.91809 A17 1.88712 0.00002 0.00000 -0.00343 -0.00092 1.88621 A18 1.84360 0.00000 0.00000 0.00036 -0.00065 1.84295 A19 2.15041 -0.00012 0.00000 -0.01058 -0.01531 2.13511 A20 2.00514 0.00003 0.00000 0.00497 0.00723 2.01237 A21 2.12754 0.00009 0.00000 0.00535 0.00763 2.13517 A22 2.10988 0.00004 0.00000 -0.00064 -0.00279 2.10709 A23 2.04109 -0.00008 0.00000 -0.00153 -0.00047 2.04061 A24 2.13221 0.00004 0.00000 0.00221 0.00326 2.13547 D1 0.01748 -0.00004 0.00000 -0.00643 -0.00631 0.01116 D2 3.14126 -0.00001 0.00000 -0.02231 -0.02180 3.11945 D3 -3.12409 -0.00009 0.00000 -0.00548 -0.00573 -3.12982 D4 -0.00031 -0.00006 0.00000 -0.02137 -0.02122 -0.02153 D5 0.07052 -0.00001 0.00000 0.08253 0.08199 0.15250 D6 -3.07510 0.00004 0.00000 0.09259 0.09235 -2.98275 D7 -3.07110 0.00003 0.00000 0.08163 0.08143 -2.98966 D8 0.06647 0.00008 0.00000 0.09170 0.09179 0.15826 D9 -0.16284 -0.00001 0.00000 -0.16208 -0.16117 -0.32401 D10 1.97831 -0.00002 0.00000 -0.16602 -0.16620 1.81211 D11 -2.30968 0.00001 0.00000 -0.15966 -0.15845 -2.46813 D12 2.99542 -0.00004 0.00000 -0.14723 -0.14671 2.84871 D13 -1.14661 -0.00005 0.00000 -0.15116 -0.15174 -1.29835 D14 0.84858 -0.00002 0.00000 -0.14481 -0.14399 0.70459 D15 0.21719 0.00010 0.00000 0.24925 0.24892 0.46611 D16 2.36227 0.00009 0.00000 0.25762 0.25695 2.61922 D17 -1.91317 0.00004 0.00000 0.25925 0.25983 -1.65333 D18 -1.91277 0.00011 0.00000 0.25812 0.25868 -1.65410 D19 0.23231 0.00010 0.00000 0.26649 0.26670 0.49901 D20 2.24006 0.00005 0.00000 0.26813 0.26959 2.50965 D21 2.36275 0.00017 0.00000 0.25675 0.25612 2.61887 D22 -1.77535 0.00016 0.00000 0.26512 0.26414 -1.51121 D23 0.23240 0.00011 0.00000 0.26675 0.26703 0.49943 D24 -0.15010 -0.00013 0.00000 -0.19528 -0.19433 -0.34443 D25 3.00558 -0.00010 0.00000 -0.17428 -0.17376 2.83182 D26 -2.29607 -0.00009 0.00000 -0.19502 -0.19375 -2.48982 D27 0.85961 -0.00005 0.00000 -0.17402 -0.17319 0.68642 D28 1.99159 -0.00009 0.00000 -0.20098 -0.20117 1.79042 D29 -1.13592 -0.00006 0.00000 -0.17998 -0.18060 -1.31652 D30 0.00412 0.00009 0.00000 0.02853 0.02857 0.03269 D31 -3.13324 0.00004 0.00000 0.01794 0.01765 -3.11559 D32 3.13066 0.00005 0.00000 0.00607 0.00655 3.13721 D33 -0.00670 0.00000 0.00000 -0.00452 -0.00438 -0.01108 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.386090 0.001800 NO RMS Displacement 0.117659 0.001200 NO Predicted change in Energy=-5.742316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709257 2.013909 0.039684 2 6 0 -0.366835 1.990287 0.009934 3 6 0 0.462746 3.223679 0.206519 4 6 0 -0.304811 4.542793 -0.005545 5 6 0 -1.777517 4.444205 0.254064 6 6 0 -2.429684 3.269981 0.255564 7 1 0 -2.310273 1.117075 -0.092326 8 1 0 0.195362 1.069486 -0.128364 9 1 0 0.883508 3.195656 1.236574 10 1 0 0.139815 5.328114 0.637610 11 1 0 -2.287082 5.393061 0.407734 12 1 0 -3.502971 3.200209 0.420560 13 1 0 -0.161540 4.895633 -1.050593 14 1 0 1.337446 3.202235 -0.473461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342959 0.000000 3 C 2.491781 1.499368 0.000000 4 C 2.893055 2.553306 1.540836 0.000000 5 C 2.440688 2.841009 2.551612 1.498659 0.000000 6 C 1.464014 2.439937 2.893216 2.490645 1.343177 7 H 1.087639 2.133051 3.495243 3.970510 3.387271 8 H 2.132545 1.087689 2.196403 3.511284 3.927751 9 H 3.090550 2.126245 1.113031 2.183973 3.099234 10 H 3.841945 3.433913 2.172273 1.108183 2.145825 11 H 3.447900 3.927399 3.508313 2.196168 1.087934 12 H 2.183984 3.386425 3.971558 3.494613 2.133644 13 H 3.447966 3.099661 2.183001 1.112272 2.125394 14 H 3.310262 2.146407 1.108122 2.170956 3.431440 6 7 8 9 10 6 C 0.000000 7 H 2.184099 0.000000 8 H 3.446802 2.506347 0.000000 9 H 3.456174 4.035680 2.618625 0.000000 10 H 3.314241 4.926316 4.327322 2.336496 0.000000 11 H 2.133298 4.305189 5.014303 3.945656 2.438624 12 H 1.088135 2.454593 4.303367 4.461737 4.224331 13 H 3.081115 4.451161 3.951871 3.035322 1.768583 14 H 3.837621 4.218887 2.443781 1.769272 2.681075 11 12 13 14 11 H 0.000000 12 H 2.507419 0.000000 13 H 2.625277 4.025409 0.000000 14 H 4.325902 4.922287 2.334017 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282068 -0.717887 -0.068769 2 6 0 -0.137120 -1.419053 -0.037140 3 6 0 1.199854 -0.765943 0.147392 4 6 0 1.212144 0.745628 -0.151239 5 6 0 -0.111339 1.420636 0.045573 6 6 0 -1.269142 0.740001 0.064398 7 1 0 -2.252532 -1.193267 -0.191937 8 1 0 -0.117621 -2.503896 -0.113307 9 1 0 1.528910 -0.944148 1.195630 10 1 0 1.981779 1.233317 0.479548 11 1 0 -0.071546 2.503877 0.138335 12 1 0 -2.232172 1.232345 0.183588 13 1 0 1.534099 0.917200 -1.201980 14 1 0 1.955107 -1.265717 -0.491163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0789579 4.9978631 2.6279767 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8146481439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005474 -0.000431 0.005357 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311511582729E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060068 0.000141520 0.000011666 2 6 -0.001630590 -0.000642078 -0.000016610 3 6 0.001088793 0.000550120 0.000338700 4 6 0.001309141 0.000473906 0.000332701 5 6 -0.002102482 -0.001228670 -0.000360202 6 6 0.000412096 0.001075206 0.000143869 7 1 0.000192082 0.000122420 0.000190258 8 1 -0.000285271 -0.000008746 -0.000401806 9 1 -0.000611167 0.000187529 -0.000341076 10 1 0.000111355 0.000274849 0.000038356 11 1 -0.000176107 -0.000388700 0.000191058 12 1 0.000454759 0.000145025 -0.000071156 13 1 -0.000140144 -0.000466714 -0.000006164 14 1 0.000317466 -0.000235665 -0.000049592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102482 RMS 0.000637458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679725 RMS 0.000375253 Search for a local minimum. Step number 25 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -3.88D-04 DEPred=-5.74D-04 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 3.4827D+00 3.0002D+00 Trust test= 6.76D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00595 0.00956 0.02044 0.02190 Eigenvalues --- 0.02286 0.02490 0.04085 0.04330 0.06343 Eigenvalues --- 0.06614 0.09622 0.10318 0.10744 0.12634 Eigenvalues --- 0.14285 0.15980 0.16092 0.16231 0.19454 Eigenvalues --- 0.21343 0.21981 0.30080 0.31838 0.33810 Eigenvalues --- 0.34356 0.36979 0.37248 0.37275 0.37709 Eigenvalues --- 0.43815 0.44201 0.45492 0.53142 0.60497 Eigenvalues --- 0.79047 RFO step: Lambda=-9.11962601D-05 EMin= 1.51196336D-04 Quartic linear search produced a step of 0.34963. Iteration 1 RMS(Cart)= 0.06699437 RMS(Int)= 0.00263378 Iteration 2 RMS(Cart)= 0.00280463 RMS(Int)= 0.00128189 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00128189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53783 -0.00128 0.00122 -0.00182 0.00004 2.53787 R2 2.76658 -0.00022 0.00095 0.00066 0.00276 2.76935 R3 2.05534 -0.00023 0.00000 -0.00068 -0.00068 2.05466 R4 2.83340 0.00089 -0.00007 0.00229 0.00175 2.83514 R5 2.05543 -0.00009 -0.00073 0.00028 -0.00045 2.05498 R6 2.91176 0.00015 -0.00124 -0.00072 -0.00320 2.90856 R7 2.10332 -0.00055 0.00128 -0.00201 -0.00073 2.10259 R8 2.09405 0.00029 -0.00136 0.00077 -0.00059 2.09346 R9 2.83206 0.00141 -0.00072 0.00388 0.00266 2.83472 R10 2.09416 0.00026 -0.00127 0.00057 -0.00070 2.09346 R11 2.10189 -0.00016 0.00058 -0.00038 0.00020 2.10209 R12 2.53824 -0.00168 0.00153 -0.00225 -0.00011 2.53812 R13 2.05590 -0.00023 -0.00060 -0.00014 -0.00073 2.05516 R14 2.05628 -0.00047 0.00036 -0.00172 -0.00135 2.05492 A1 2.10627 0.00036 -0.00137 -0.00059 -0.00325 2.10302 A2 2.13551 -0.00026 0.00118 0.00007 0.00189 2.13740 A3 2.04140 -0.00011 0.00019 0.00052 0.00135 2.04275 A4 2.13612 0.00007 -0.00478 -0.00280 -0.01047 2.12565 A5 2.13456 -0.00032 0.00232 -0.00048 0.00327 2.13783 A6 2.01206 0.00025 0.00235 0.00319 0.00694 2.01901 A7 1.99388 -0.00042 -0.00662 -0.00769 -0.01951 1.97438 A8 1.88577 0.00014 -0.00044 -0.00187 -0.00079 1.88497 A9 1.91810 0.00005 0.00585 0.00459 0.01210 1.93020 A10 1.91478 -0.00008 0.00239 -0.00166 0.00169 1.91646 A11 1.90215 0.00030 -0.00056 0.00511 0.00647 1.90862 A12 1.84315 0.00003 -0.00008 0.00221 0.00144 1.84459 A13 1.99255 -0.00022 -0.00708 -0.00611 -0.01843 1.97411 A14 1.90386 0.00017 0.00027 0.00301 0.00522 1.90908 A15 1.91423 -0.00016 0.00206 -0.00130 0.00176 1.91599 A16 1.91809 0.00014 0.00583 0.00440 0.01191 1.93000 A17 1.88621 0.00001 -0.00032 -0.00190 -0.00067 1.88553 A18 1.84295 0.00007 -0.00023 0.00249 0.00157 1.84452 A19 2.13511 0.00002 -0.00535 -0.00174 -0.01005 2.12506 A20 2.01237 0.00037 0.00253 0.00308 0.00703 2.01940 A21 2.13517 -0.00038 0.00267 -0.00124 0.00288 2.13805 A22 2.10709 0.00020 -0.00098 -0.00139 -0.00369 2.10339 A23 2.04061 0.00002 -0.00017 0.00123 0.00172 2.04233 A24 2.13547 -0.00022 0.00114 0.00020 0.00199 2.13746 D1 0.01116 0.00008 -0.00221 0.01982 0.01769 0.02885 D2 3.11945 0.00008 -0.00762 0.01643 0.00921 3.12866 D3 -3.12982 0.00013 -0.00200 0.01618 0.01397 -3.11585 D4 -0.02153 0.00012 -0.00742 0.01279 0.00550 -0.01604 D5 0.15250 0.00006 0.02866 0.01159 0.03984 0.19234 D6 -2.98275 -0.00001 0.03229 0.00556 0.03767 -2.94509 D7 -2.98966 0.00001 0.02847 0.01504 0.04335 -2.94631 D8 0.15826 -0.00006 0.03209 0.00901 0.04118 0.19945 D9 -0.32401 -0.00005 -0.05635 -0.05026 -0.10588 -0.42989 D10 1.81211 -0.00033 -0.05811 -0.05894 -0.11715 1.69497 D11 -2.46813 -0.00019 -0.05540 -0.05494 -0.10945 -2.57758 D12 2.84871 -0.00004 -0.05129 -0.04704 -0.09791 2.75081 D13 -1.29835 -0.00031 -0.05305 -0.05572 -0.10917 -1.40752 D14 0.70459 -0.00017 -0.05034 -0.05172 -0.10148 0.60311 D15 0.46611 -0.00020 0.08703 0.04958 0.13622 0.60233 D16 2.61922 -0.00003 0.08984 0.05330 0.14261 2.76182 D17 -1.65333 0.00007 0.09085 0.05724 0.14840 -1.50494 D18 -1.65410 -0.00003 0.09044 0.05860 0.14936 -1.50474 D19 0.49901 0.00014 0.09324 0.06232 0.15574 0.65475 D20 2.50965 0.00023 0.09425 0.06627 0.16153 2.67118 D21 2.61887 -0.00019 0.08955 0.05403 0.14306 2.76193 D22 -1.51121 -0.00003 0.09235 0.05775 0.14944 -1.36177 D23 0.49943 0.00007 0.09336 0.06169 0.15523 0.65466 D24 -0.34443 0.00014 -0.06794 -0.02396 -0.09118 -0.43561 D25 2.83182 0.00006 -0.06075 -0.02697 -0.08732 2.74449 D26 -2.48982 -0.00004 -0.06774 -0.02689 -0.09374 -2.58356 D27 0.68642 -0.00012 -0.06055 -0.02991 -0.08988 0.59654 D28 1.79042 -0.00020 -0.07033 -0.03112 -0.10156 1.68886 D29 -1.31652 -0.00029 -0.06314 -0.03413 -0.09770 -1.41422 D30 0.03269 -0.00015 0.00999 -0.00789 0.00214 0.03483 D31 -3.11559 -0.00007 0.00617 -0.00152 0.00443 -3.11116 D32 3.13721 -0.00004 0.00229 -0.00458 -0.00192 3.13528 D33 -0.01108 0.00003 -0.00153 0.00179 0.00037 -0.01071 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.228444 0.001800 NO RMS Displacement 0.067411 0.001200 NO Predicted change in Energy=-1.391075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704331 2.021004 0.015202 2 6 0 -0.362055 1.998709 -0.022169 3 6 0 0.456547 3.227677 0.243176 4 6 0 -0.305306 4.534443 -0.041274 5 6 0 -1.767850 4.445121 0.279955 6 6 0 -2.420115 3.271029 0.284841 7 1 0 -2.307683 1.132120 -0.152198 8 1 0 0.202065 1.087705 -0.207614 9 1 0 0.778480 3.203108 1.307946 10 1 0 0.166673 5.364800 0.519968 11 1 0 -2.267717 5.392094 0.470036 12 1 0 -3.485593 3.196018 0.488816 13 1 0 -0.204574 4.802532 -1.116154 14 1 0 1.390363 3.209961 -0.352574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342981 0.000000 3 C 2.485443 1.500293 0.000000 4 C 2.877124 2.536441 1.539145 0.000000 5 C 2.439360 2.837688 2.536034 1.500068 0.000000 6 C 1.465475 2.438988 2.877290 2.484951 1.343118 7 H 1.087277 2.133859 3.491225 3.949383 3.384399 8 H 2.134253 1.087451 2.201693 3.487850 3.923077 9 H 3.038570 2.126170 1.112645 2.183447 3.013828 10 H 3.864766 3.450222 2.174381 1.107812 2.155411 11 H 3.447975 3.922865 3.486801 2.201831 1.087545 12 H 2.185833 3.383954 3.949913 3.490932 2.134133 13 H 3.356507 3.013806 2.182894 1.112378 2.126193 14 H 3.335567 2.155751 1.107810 2.174041 3.449641 6 7 8 9 10 6 C 0.000000 7 H 2.185996 0.000000 8 H 3.447498 2.510752 0.000000 9 H 3.358923 3.993171 2.665353 0.000000 10 H 3.336260 4.948720 4.338683 2.380784 0.000000 11 H 2.134581 4.305363 5.008672 3.843575 2.435055 12 H 1.087418 2.461310 4.304511 4.342044 4.247780 13 H 3.035936 4.338687 3.845873 3.066074 1.769424 14 H 3.863906 4.246542 2.436603 1.769682 2.627181 11 12 13 14 11 H 0.000000 12 H 2.511240 0.000000 13 H 2.668359 3.990226 0.000000 14 H 4.338195 4.948038 2.379740 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272143 -0.724774 -0.084922 2 6 0 -0.122173 -1.417619 -0.051246 3 6 0 1.197496 -0.747392 0.194006 4 6 0 1.200723 0.741720 -0.195229 5 6 0 -0.114867 1.418123 0.053579 6 6 0 -1.268497 0.730959 0.083733 7 1 0 -2.236861 -1.202187 -0.238442 8 1 0 -0.088337 -2.498996 -0.160915 9 1 0 1.442502 -0.855294 1.273964 10 1 0 2.014714 1.261741 0.347214 11 1 0 -0.075183 2.498755 0.169400 12 1 0 -2.231317 1.213050 0.235528 13 1 0 1.443616 0.847856 -1.275564 14 1 0 2.007639 -1.271031 -0.350707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0881913 5.0151328 2.6539487 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9542930249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003696 0.000170 -0.003127 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310705834931E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428066 0.000284666 -0.000122851 2 6 -0.000858448 -0.001321124 0.000371998 3 6 0.001465255 0.000271789 -0.000242305 4 6 0.001118341 0.001114692 0.000412471 5 6 -0.001826610 -0.000254055 -0.000337059 6 6 0.000381841 0.000371052 0.000079328 7 1 0.000109771 0.000148867 0.000064221 8 1 -0.000353270 0.000219993 -0.000224674 9 1 -0.000280797 0.000243904 -0.000132560 10 1 -0.000270787 -0.000090529 0.000056279 11 1 0.000016780 -0.000469267 0.000100010 12 1 0.000262074 0.000042550 0.000003314 13 1 0.000034829 -0.000311113 0.000011452 14 1 -0.000227047 -0.000251426 -0.000039625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826610 RMS 0.000549144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181771 RMS 0.000287699 Search for a local minimum. Step number 26 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -8.06D-05 DEPred=-1.39D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 5.0454D+00 1.7248D+00 Trust test= 5.79D-01 RLast= 5.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00488 0.00942 0.02022 0.02164 Eigenvalues --- 0.02290 0.02467 0.04054 0.04458 0.06378 Eigenvalues --- 0.06633 0.09315 0.10165 0.10426 0.12463 Eigenvalues --- 0.14153 0.15977 0.16028 0.16190 0.19312 Eigenvalues --- 0.20948 0.21927 0.29289 0.31805 0.33798 Eigenvalues --- 0.34323 0.36889 0.37226 0.37270 0.37583 Eigenvalues --- 0.43582 0.44013 0.44831 0.50791 0.59865 Eigenvalues --- 0.76041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-1.15659528D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73371 0.26629 Iteration 1 RMS(Cart)= 0.02165146 RMS(Int)= 0.00023847 Iteration 2 RMS(Cart)= 0.00028152 RMS(Int)= 0.00009335 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53787 -0.00061 -0.00001 -0.00193 -0.00196 2.53590 R2 2.76935 -0.00021 -0.00074 -0.00039 -0.00121 2.76813 R3 2.05466 -0.00019 0.00018 -0.00058 -0.00040 2.05426 R4 2.83514 0.00103 -0.00047 0.00242 0.00202 2.83717 R5 2.05498 -0.00033 0.00012 -0.00043 -0.00031 2.05467 R6 2.90856 0.00063 0.00085 0.00088 0.00182 2.91038 R7 2.10259 -0.00021 0.00019 -0.00172 -0.00152 2.10107 R8 2.09346 -0.00017 0.00016 0.00040 0.00055 2.09401 R9 2.83472 0.00118 -0.00071 0.00341 0.00271 2.83743 R10 2.09346 -0.00015 0.00019 0.00014 0.00032 2.09379 R11 2.10209 -0.00008 -0.00005 -0.00053 -0.00058 2.10151 R12 2.53812 -0.00082 0.00003 -0.00206 -0.00210 2.53603 R13 2.05516 -0.00040 0.00020 -0.00073 -0.00054 2.05462 R14 2.05492 -0.00026 0.00036 -0.00119 -0.00083 2.05409 A1 2.10302 0.00038 0.00086 0.00095 0.00193 2.10495 A2 2.13740 -0.00019 -0.00050 -0.00056 -0.00112 2.13629 A3 2.04275 -0.00019 -0.00036 -0.00039 -0.00081 2.04194 A4 2.12565 -0.00014 0.00279 0.00060 0.00366 2.12931 A5 2.13783 -0.00015 -0.00087 -0.00162 -0.00263 2.13520 A6 2.01901 0.00029 -0.00185 0.00117 -0.00082 2.01819 A7 1.97438 -0.00019 0.00519 0.00035 0.00595 1.98033 A8 1.88497 0.00008 0.00021 -0.00054 -0.00042 1.88456 A9 1.93020 -0.00001 -0.00322 -0.00095 -0.00433 1.92588 A10 1.91646 -0.00020 -0.00045 -0.00343 -0.00395 1.91251 A11 1.90862 0.00025 -0.00172 0.00304 0.00117 1.90979 A12 1.84459 0.00009 -0.00038 0.00151 0.00118 1.84577 A13 1.97411 -0.00015 0.00491 0.00133 0.00658 1.98070 A14 1.90908 0.00021 -0.00139 0.00183 0.00032 1.90939 A15 1.91599 -0.00019 -0.00047 -0.00293 -0.00345 1.91254 A16 1.93000 0.00003 -0.00317 -0.00084 -0.00414 1.92586 A17 1.88553 0.00001 0.00018 -0.00115 -0.00104 1.88449 A18 1.84452 0.00010 -0.00042 0.00170 0.00133 1.84585 A19 2.12506 -0.00011 0.00268 0.00176 0.00459 2.12965 A20 2.01940 0.00029 -0.00187 0.00066 -0.00130 2.01810 A21 2.13805 -0.00018 -0.00077 -0.00220 -0.00306 2.13499 A22 2.10339 0.00031 0.00098 0.00051 0.00155 2.10494 A23 2.04233 -0.00013 -0.00046 0.00008 -0.00041 2.04192 A24 2.13746 -0.00019 -0.00053 -0.00058 -0.00114 2.13632 D1 0.02885 -0.00004 -0.00471 0.00857 0.00386 0.03271 D2 3.12866 0.00006 -0.00245 0.01323 0.01077 3.13943 D3 -3.11585 0.00000 -0.00372 0.00711 0.00340 -3.11245 D4 -0.01604 0.00010 -0.00146 0.01178 0.01031 -0.00573 D5 0.19234 0.00007 -0.01061 -0.00363 -0.01423 0.17812 D6 -2.94509 0.00004 -0.01003 -0.00699 -0.01702 -2.96211 D7 -2.94631 0.00003 -0.01154 -0.00225 -0.01379 -2.96010 D8 0.19945 0.00000 -0.01097 -0.00561 -0.01658 0.18286 D9 -0.42989 0.00015 0.02819 -0.00140 0.02677 -0.40312 D10 1.69497 -0.00017 0.03119 -0.00590 0.02532 1.72029 D11 -2.57758 -0.00002 0.02915 -0.00491 0.02418 -2.55340 D12 2.75081 0.00006 0.02607 -0.00571 0.02034 2.77115 D13 -1.40752 -0.00026 0.02907 -0.01021 0.01890 -1.38863 D14 0.60311 -0.00011 0.02702 -0.00922 0.01776 0.62087 D15 0.60233 -0.00030 -0.03627 -0.01031 -0.04654 0.55579 D16 2.76182 -0.00021 -0.03797 -0.00908 -0.04701 2.71481 D17 -1.50494 -0.00007 -0.03952 -0.00765 -0.04718 -1.55211 D18 -1.50474 -0.00012 -0.03977 -0.00740 -0.04719 -1.55193 D19 0.65475 -0.00004 -0.04147 -0.00618 -0.04766 0.60709 D20 2.67118 0.00010 -0.04301 -0.00475 -0.04782 2.62335 D21 2.76193 -0.00027 -0.03809 -0.00902 -0.04706 2.71487 D22 -1.36177 -0.00018 -0.03979 -0.00779 -0.04753 -1.40929 D23 0.65466 -0.00004 -0.04134 -0.00636 -0.04769 0.60697 D24 -0.43561 0.00019 0.02428 0.01511 0.03937 -0.39624 D25 2.74449 0.00010 0.02325 0.00886 0.03209 2.77658 D26 -2.58356 0.00001 0.02496 0.01239 0.03731 -2.54625 D27 0.59654 -0.00009 0.02393 0.00614 0.03003 0.62658 D28 1.68886 -0.00014 0.02704 0.01146 0.03853 1.72739 D29 -1.41422 -0.00023 0.02602 0.00521 0.03125 -1.38297 D30 0.03483 -0.00010 -0.00057 -0.00879 -0.00937 0.02547 D31 -3.11116 -0.00007 -0.00118 -0.00524 -0.00642 -3.11757 D32 3.13528 0.00001 0.00051 -0.00204 -0.00155 3.13374 D33 -0.01071 0.00003 -0.00010 0.00151 0.00140 -0.00930 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.078144 0.001800 NO RMS Displacement 0.021630 0.001200 NO Predicted change in Energy=-2.691893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705394 2.018514 0.026762 2 6 0 -0.364280 1.995997 -0.014661 3 6 0 0.460091 3.226388 0.231601 4 6 0 -0.303462 4.538343 -0.028575 5 6 0 -1.772459 4.444581 0.267690 6 6 0 -2.422850 3.270750 0.277548 7 1 0 -2.307880 1.126378 -0.124286 8 1 0 0.196726 1.082566 -0.196617 9 1 0 0.807884 3.200789 1.287334 10 1 0 0.157071 5.355388 0.561320 11 1 0 -2.278173 5.390954 0.443090 12 1 0 -3.490231 3.197855 0.469666 13 1 0 -0.186486 4.832508 -1.094635 14 1 0 1.378349 3.205312 -0.388280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341942 0.000000 3 C 2.488020 1.501364 0.000000 4 C 2.884097 2.543112 1.540108 0.000000 5 C 2.438923 2.838706 2.543536 1.501504 0.000000 6 C 1.464832 2.438872 2.883649 2.488435 1.342007 7 H 1.087065 2.132097 3.492615 3.958328 3.383901 8 H 2.131656 1.087286 2.201977 3.495829 3.923826 9 H 3.050144 2.126190 1.111840 2.180770 3.040536 10 H 3.858659 3.448053 2.175586 1.107984 2.153804 11 H 3.445977 3.924061 3.496879 2.202021 1.087260 12 H 2.184641 3.383875 3.957592 3.492943 2.132102 13 H 3.388683 3.040353 2.180959 1.112070 2.126435 14 H 3.330197 2.153784 1.108103 2.175971 3.448720 6 7 8 9 10 6 C 0.000000 7 H 2.184724 0.000000 8 H 3.446036 2.506033 0.000000 9 H 3.385588 4.000480 2.657535 0.000000 10 H 3.328998 4.942728 4.339705 2.364942 0.000000 11 H 2.131571 4.302255 5.009646 3.877282 2.438372 12 H 1.086980 2.457997 4.302561 4.375201 4.238650 13 H 3.053407 4.379187 3.874964 3.053695 1.770203 14 H 3.859627 4.240276 2.437009 1.770066 2.648790 11 12 13 14 11 H 0.000000 12 H 2.505887 0.000000 13 H 2.655488 4.004230 0.000000 14 H 4.340318 4.943601 2.365462 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272010 -0.728352 -0.077118 2 6 0 -0.121407 -1.418402 -0.049678 3 6 0 1.202573 -0.748862 0.180296 4 6 0 1.203022 0.748761 -0.178949 5 6 0 -0.121659 1.418664 0.046811 6 6 0 -1.271974 0.728191 0.078502 7 1 0 -2.236679 -1.209655 -0.216661 8 1 0 -0.088846 -2.499554 -0.160316 9 1 0 1.469262 -0.874949 1.252288 10 1 0 1.998268 1.264608 0.394735 11 1 0 -0.089744 2.500336 0.152166 12 1 0 -2.236404 1.209305 0.219667 13 1 0 1.473216 0.874948 -1.250290 14 1 0 1.999658 -1.265029 -0.390773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0852622 5.0064372 2.6438603 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9015208113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001103 0.000175 -0.001223 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310503691687E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387445 0.000239097 -0.000033759 2 6 0.000427043 -0.000405139 0.000042009 3 6 0.000502039 -0.000025017 -0.000173537 4 6 0.000142465 0.000452602 -0.000109806 5 6 -0.000039152 0.000456669 0.000123023 6 6 0.000077192 -0.000397734 -0.000001696 7 1 -0.000053077 -0.000030234 -0.000079126 8 1 -0.000033567 0.000108251 0.000047309 9 1 -0.000060343 -0.000012391 0.000180017 10 1 -0.000193588 -0.000212907 -0.000028747 11 1 0.000095093 -0.000069410 0.000012566 12 1 -0.000102363 -0.000014199 0.000024929 13 1 -0.000045715 -0.000078765 -0.000070570 14 1 -0.000328583 -0.000010823 0.000067388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502039 RMS 0.000204833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389683 RMS 0.000099554 Search for a local minimum. Step number 27 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -2.02D-05 DEPred=-2.69D-05 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3731D-01 Trust test= 7.51D-01 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00569 0.00957 0.01962 0.02100 Eigenvalues --- 0.02295 0.02492 0.04075 0.04418 0.06155 Eigenvalues --- 0.06603 0.09316 0.10151 0.10257 0.12526 Eigenvalues --- 0.14215 0.15973 0.16024 0.16189 0.19065 Eigenvalues --- 0.21102 0.21904 0.30320 0.31858 0.33822 Eigenvalues --- 0.34155 0.35701 0.37087 0.37245 0.37284 Eigenvalues --- 0.43726 0.44086 0.44558 0.48664 0.59939 Eigenvalues --- 0.78313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.42258939D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83509 0.17700 -0.01209 Iteration 1 RMS(Cart)= 0.00678361 RMS(Int)= 0.00002231 Iteration 2 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53590 0.00039 0.00032 0.00021 0.00053 2.53643 R2 2.76813 -0.00009 0.00023 -0.00037 -0.00014 2.76799 R3 2.05426 0.00007 0.00006 -0.00005 0.00001 2.05426 R4 2.83717 0.00013 -0.00031 0.00091 0.00059 2.83776 R5 2.05467 -0.00012 0.00005 -0.00067 -0.00063 2.05404 R6 2.91038 0.00026 -0.00034 0.00090 0.00057 2.91095 R7 2.10107 0.00015 0.00024 0.00028 0.00053 2.10160 R8 2.09401 -0.00031 -0.00010 -0.00093 -0.00103 2.09298 R9 2.83743 0.00004 -0.00042 0.00069 0.00028 2.83771 R10 2.09379 -0.00025 -0.00006 -0.00089 -0.00095 2.09284 R11 2.10151 0.00004 0.00010 0.00012 0.00022 2.10173 R12 2.53603 0.00033 0.00034 -0.00002 0.00032 2.53635 R13 2.05462 -0.00010 0.00008 -0.00066 -0.00058 2.05404 R14 2.05409 0.00011 0.00012 0.00010 0.00022 2.05431 A1 2.10495 0.00004 -0.00036 0.00038 0.00003 2.10498 A2 2.13629 0.00000 0.00021 0.00001 0.00022 2.13650 A3 2.04194 -0.00004 0.00015 -0.00039 -0.00024 2.04170 A4 2.12931 -0.00012 -0.00073 -0.00083 -0.00156 2.12776 A5 2.13520 0.00009 0.00047 0.00033 0.00081 2.13601 A6 2.01819 0.00003 0.00022 0.00059 0.00081 2.01900 A7 1.98033 0.00005 -0.00122 -0.00015 -0.00135 1.97898 A8 1.88456 -0.00002 0.00006 0.00023 0.00029 1.88484 A9 1.92588 -0.00006 0.00086 -0.00066 0.00019 1.92607 A10 1.91251 -0.00004 0.00067 -0.00073 -0.00006 1.91245 A11 1.90979 -0.00001 -0.00012 -0.00002 -0.00014 1.90965 A12 1.84577 0.00008 -0.00018 0.00144 0.00126 1.84703 A13 1.98070 0.00002 -0.00131 -0.00049 -0.00178 1.97892 A14 1.90939 0.00000 0.00001 0.00055 0.00056 1.90995 A15 1.91254 -0.00001 0.00059 -0.00091 -0.00032 1.91221 A16 1.92586 -0.00008 0.00083 -0.00028 0.00054 1.92640 A17 1.88449 0.00001 0.00016 -0.00009 0.00006 1.88455 A18 1.84585 0.00007 -0.00020 0.00133 0.00113 1.84698 A19 2.12965 -0.00007 -0.00088 -0.00102 -0.00189 2.12776 A20 2.01810 -0.00001 0.00030 0.00063 0.00093 2.01902 A21 2.13499 0.00008 0.00054 0.00044 0.00097 2.13596 A22 2.10494 0.00007 -0.00030 0.00036 0.00006 2.10500 A23 2.04192 -0.00004 0.00009 -0.00032 -0.00023 2.04169 A24 2.13632 -0.00003 0.00021 -0.00004 0.00017 2.13649 D1 0.03271 -0.00007 -0.00042 -0.00572 -0.00614 0.02656 D2 3.13943 -0.00004 -0.00166 -0.00229 -0.00396 3.13547 D3 -3.11245 -0.00005 -0.00039 -0.00420 -0.00459 -3.11704 D4 -0.00573 -0.00002 -0.00163 -0.00077 -0.00240 -0.00814 D5 0.17812 0.00005 0.00283 0.00497 0.00780 0.18592 D6 -2.96211 0.00004 0.00326 0.00586 0.00913 -2.95298 D7 -2.96010 0.00004 0.00280 0.00353 0.00633 -2.95377 D8 0.18286 0.00002 0.00323 0.00442 0.00766 0.19052 D9 -0.40312 0.00003 -0.00569 0.00171 -0.00399 -0.40711 D10 1.72029 0.00000 -0.00559 0.00085 -0.00474 1.71554 D11 -2.55340 0.00006 -0.00531 0.00234 -0.00297 -2.55637 D12 2.77115 0.00000 -0.00454 -0.00150 -0.00604 2.76511 D13 -1.38863 -0.00003 -0.00444 -0.00236 -0.00679 -1.39542 D14 0.62087 0.00002 -0.00416 -0.00086 -0.00502 0.61585 D15 0.55579 0.00006 0.00932 0.00311 0.01244 0.56823 D16 2.71481 -0.00004 0.00948 0.00282 0.01230 2.72711 D17 -1.55211 0.00004 0.00957 0.00422 0.01379 -1.53833 D18 -1.55193 0.00008 0.00959 0.00344 0.01302 -1.53891 D19 0.60709 -0.00002 0.00974 0.00314 0.01288 0.61997 D20 2.62335 0.00006 0.00984 0.00454 0.01437 2.63772 D21 2.71487 0.00001 0.00949 0.00213 0.01162 2.72649 D22 -1.40929 -0.00009 0.00964 0.00184 0.01148 -1.39781 D23 0.60697 -0.00001 0.00974 0.00323 0.01297 0.61994 D24 -0.39624 -0.00005 -0.00759 -0.00383 -0.01143 -0.40767 D25 2.77658 -0.00004 -0.00635 -0.00537 -0.01172 2.76486 D26 -2.54625 0.00000 -0.00729 -0.00399 -0.01128 -2.55753 D27 0.62658 0.00001 -0.00604 -0.00553 -0.01157 0.61500 D28 1.72739 -0.00004 -0.00758 -0.00537 -0.01295 1.71444 D29 -1.38297 -0.00003 -0.00634 -0.00691 -0.01324 -1.39621 D30 0.02547 0.00001 0.00157 0.00011 0.00169 0.02715 D31 -3.11757 0.00003 0.00111 -0.00083 0.00028 -3.11729 D32 3.13374 0.00000 0.00023 0.00176 0.00199 3.13573 D33 -0.00930 0.00001 -0.00023 0.00081 0.00059 -0.00872 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.023433 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-3.459336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704867 2.019746 0.022171 2 6 0 -0.363375 1.995940 -0.015129 3 6 0 0.459656 3.226799 0.235153 4 6 0 -0.303806 4.537682 -0.032370 5 6 0 -1.771554 4.445134 0.271121 6 6 0 -2.421676 3.270950 0.279445 7 1 0 -2.308057 1.129253 -0.135642 8 1 0 0.197825 1.083210 -0.198014 9 1 0 0.799947 3.203152 1.293665 10 1 0 0.159094 5.358866 0.548919 11 1 0 -2.275526 5.390873 0.452936 12 1 0 -3.488231 3.196823 0.476274 13 1 0 -0.191667 4.822364 -1.101642 14 1 0 1.381141 3.205531 -0.378932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342221 0.000000 3 C 2.487468 1.501678 0.000000 4 C 2.882004 2.542499 1.540408 0.000000 5 C 2.439043 2.839623 2.542427 1.501651 0.000000 6 C 1.464758 2.439062 2.882010 2.487410 1.342176 7 H 1.087070 2.132477 3.492481 3.955385 3.383542 8 H 2.132092 1.086953 2.202536 3.494632 3.924420 9 H 3.048154 2.126881 1.112118 2.181195 3.033272 10 H 3.860251 3.449695 2.175889 1.107482 2.153945 11 H 3.446115 3.924408 3.494548 2.202529 1.086953 12 H 2.184515 3.383537 3.955357 3.492447 2.132451 13 H 3.377484 3.032930 2.181071 1.112187 2.126693 14 H 3.330227 2.153787 1.107559 2.175725 3.449445 6 7 8 9 10 6 C 0.000000 7 H 2.184507 0.000000 8 H 3.446151 2.507081 0.000000 9 H 3.378179 4.000458 2.661167 0.000000 10 H 3.330523 4.944197 4.340581 2.369059 0.000000 11 H 2.132026 4.302195 5.009706 3.866715 2.436722 12 H 1.087096 2.458067 4.302212 4.365392 4.240600 13 H 3.047495 4.364783 3.866461 3.056574 1.770655 14 H 3.859942 4.240318 2.436640 1.770698 2.644080 11 12 13 14 11 H 0.000000 12 H 2.507001 0.000000 13 H 2.661274 3.999942 0.000000 14 H 4.340384 4.943909 2.368583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271218 -0.727993 -0.080388 2 6 0 -0.120979 -1.419001 -0.048503 3 6 0 1.202071 -0.747825 0.184082 4 6 0 1.202001 0.747942 -0.184074 5 6 0 -0.121060 1.418956 0.048746 6 6 0 -1.271251 0.727936 0.080194 7 1 0 -2.235584 -1.208161 -0.225847 8 1 0 -0.087892 -2.499825 -0.158923 9 1 0 1.463658 -0.867124 1.258394 10 1 0 2.001772 1.266269 0.380037 11 1 0 -0.088073 2.499756 0.159423 12 1 0 -2.235631 1.208010 0.226055 13 1 0 1.462858 0.866962 -1.258666 14 1 0 2.001507 -1.265975 -0.380816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836172 5.0090201 2.6462203 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9117503476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 -0.000114 -0.000016 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310465352355E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064595 0.000057120 0.000060427 2 6 0.000057253 -0.000059458 -0.000074839 3 6 0.000260058 -0.000010508 0.000053949 4 6 0.000101720 0.000193204 -0.000131171 5 6 -0.000015200 0.000147067 0.000067348 6 6 -0.000011771 -0.000144374 -0.000010608 7 1 -0.000018941 -0.000052433 -0.000019657 8 1 0.000002653 0.000036341 0.000017527 9 1 -0.000067812 -0.000006270 0.000007647 10 1 -0.000076938 -0.000093135 0.000032460 11 1 0.000034029 -0.000010429 -0.000011099 12 1 -0.000048615 0.000011164 -0.000003421 13 1 -0.000030949 -0.000046459 0.000010113 14 1 -0.000120893 -0.000021830 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260058 RMS 0.000077797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144146 RMS 0.000034021 Search for a local minimum. Step number 28 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -3.83D-06 DEPred=-3.46D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 5.0454D+00 1.6025D-01 Trust test= 1.11D+00 RLast= 5.34D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00604 0.00994 0.02001 0.02088 Eigenvalues --- 0.02302 0.02486 0.04089 0.04447 0.05486 Eigenvalues --- 0.06604 0.09289 0.10144 0.10228 0.12506 Eigenvalues --- 0.14131 0.15985 0.16081 0.16198 0.18925 Eigenvalues --- 0.21097 0.21907 0.29886 0.31683 0.33738 Eigenvalues --- 0.34102 0.34845 0.37038 0.37239 0.37279 Eigenvalues --- 0.43755 0.44074 0.44622 0.48637 0.59989 Eigenvalues --- 0.76734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-1.64222265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10176 -0.09115 -0.00187 -0.00873 Iteration 1 RMS(Cart)= 0.00101468 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53643 0.00009 0.00003 0.00007 0.00010 2.53653 R2 2.76799 0.00000 0.00000 -0.00003 -0.00003 2.76796 R3 2.05426 0.00006 -0.00001 0.00016 0.00015 2.05441 R4 2.83776 0.00003 0.00010 0.00007 0.00017 2.83793 R5 2.05404 -0.00003 -0.00007 -0.00009 -0.00016 2.05389 R6 2.91095 0.00008 0.00005 0.00016 0.00021 2.91116 R7 2.10160 -0.00001 0.00003 -0.00004 -0.00001 2.10159 R8 2.09298 -0.00010 -0.00010 -0.00032 -0.00043 2.09256 R9 2.83771 0.00004 0.00008 0.00013 0.00021 2.83792 R10 2.09284 -0.00008 -0.00010 -0.00024 -0.00034 2.09250 R11 2.10173 -0.00002 0.00002 -0.00009 -0.00007 2.10166 R12 2.53635 0.00014 0.00001 0.00021 0.00022 2.53656 R13 2.05404 -0.00003 -0.00007 -0.00008 -0.00015 2.05390 R14 2.05431 0.00005 0.00000 0.00011 0.00011 2.05442 A1 2.10498 0.00000 -0.00001 0.00000 -0.00001 2.10497 A2 2.13650 -0.00002 0.00003 -0.00014 -0.00011 2.13639 A3 2.04170 0.00001 -0.00002 0.00014 0.00012 2.04182 A4 2.12776 0.00001 -0.00021 0.00006 -0.00016 2.12759 A5 2.13601 0.00002 0.00008 0.00007 0.00015 2.13616 A6 2.01900 -0.00003 0.00013 -0.00014 0.00000 2.01900 A7 1.97898 -0.00001 -0.00024 -0.00014 -0.00040 1.97857 A8 1.88484 -0.00001 0.00002 -0.00025 -0.00023 1.88461 A9 1.92607 -0.00002 0.00008 -0.00024 -0.00015 1.92592 A10 1.91245 0.00000 -0.00003 -0.00010 -0.00013 1.91232 A11 1.90965 0.00000 0.00005 0.00013 0.00019 1.90984 A12 1.84703 0.00004 0.00015 0.00067 0.00082 1.84785 A13 1.97892 0.00000 -0.00027 -0.00004 -0.00033 1.97859 A14 1.90995 -0.00001 0.00011 -0.00016 -0.00005 1.90990 A15 1.91221 0.00000 -0.00005 0.00010 0.00005 1.91226 A16 1.92640 -0.00003 0.00012 -0.00056 -0.00044 1.92596 A17 1.88455 0.00000 -0.00001 0.00002 0.00001 1.88457 A18 1.84698 0.00004 0.00014 0.00070 0.00084 1.84782 A19 2.12776 -0.00001 -0.00023 0.00005 -0.00019 2.12757 A20 2.01902 -0.00002 0.00014 -0.00016 -0.00002 2.01901 A21 2.13596 0.00003 0.00009 0.00011 0.00020 2.13617 A22 2.10500 -0.00001 -0.00001 -0.00002 -0.00004 2.10497 A23 2.04169 0.00002 -0.00001 0.00014 0.00013 2.04182 A24 2.13649 -0.00001 0.00002 -0.00012 -0.00009 2.13640 D1 0.02656 0.00001 -0.00043 0.00106 0.00063 0.02720 D2 3.13547 -0.00001 -0.00021 0.00050 0.00029 3.13576 D3 -3.11704 0.00000 -0.00031 0.00036 0.00005 -3.11698 D4 -0.00814 -0.00001 -0.00009 -0.00020 -0.00029 -0.00842 D5 0.18592 0.00000 0.00099 -0.00060 0.00039 0.18631 D6 -2.95298 -0.00001 0.00108 -0.00101 0.00007 -2.95291 D7 -2.95377 0.00000 0.00088 0.00006 0.00094 -2.95283 D8 0.19052 0.00000 0.00096 -0.00035 0.00061 0.19114 D9 -0.40711 -0.00001 -0.00105 -0.00089 -0.00193 -0.40904 D10 1.71554 -0.00003 -0.00124 -0.00129 -0.00253 1.71302 D11 -2.55637 0.00000 -0.00100 -0.00077 -0.00177 -2.55814 D12 2.76511 0.00000 -0.00125 -0.00036 -0.00161 2.76350 D13 -1.39542 -0.00001 -0.00144 -0.00077 -0.00221 -1.39763 D14 0.61585 0.00001 -0.00121 -0.00024 -0.00145 0.61440 D15 0.56823 0.00002 0.00196 0.00025 0.00221 0.57043 D16 2.72711 -0.00003 0.00200 -0.00063 0.00136 2.72847 D17 -1.53833 0.00002 0.00220 0.00017 0.00237 -1.53595 D18 -1.53891 0.00003 0.00213 0.00074 0.00287 -1.53604 D19 0.61997 -0.00001 0.00217 -0.00014 0.00203 0.62200 D20 2.63772 0.00004 0.00237 0.00067 0.00304 2.64076 D21 2.72649 -0.00001 0.00193 -0.00007 0.00186 2.72835 D22 -1.39781 -0.00006 0.00197 -0.00095 0.00102 -1.39680 D23 0.61994 -0.00001 0.00217 -0.00014 0.00203 0.62197 D24 -0.40767 -0.00001 -0.00154 0.00012 -0.00142 -0.40909 D25 2.76486 -0.00001 -0.00161 0.00034 -0.00127 2.76359 D26 -2.55753 0.00002 -0.00157 0.00079 -0.00078 -2.55831 D27 0.61500 0.00002 -0.00164 0.00101 -0.00063 0.61437 D28 1.71444 -0.00001 -0.00180 0.00023 -0.00156 1.71288 D29 -1.39621 -0.00001 -0.00187 0.00046 -0.00141 -1.39762 D30 0.02715 0.00001 0.00009 0.00000 0.00009 0.02725 D31 -3.11729 0.00001 0.00000 0.00044 0.00044 -3.11685 D32 3.13573 0.00000 0.00017 -0.00024 -0.00007 3.13566 D33 -0.00872 0.00000 0.00008 0.00019 0.00027 -0.00844 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003682 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-2.739572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704736 2.019857 0.022040 2 6 0 -0.363202 1.996088 -0.015691 3 6 0 0.459751 3.226893 0.235659 4 6 0 -0.303704 4.537660 -0.033080 5 6 0 -1.771346 4.445251 0.271519 6 6 0 -2.421467 3.270936 0.280033 7 1 0 -2.307914 1.129386 -0.136486 8 1 0 0.198052 1.083646 -0.199351 9 1 0 0.797999 3.203303 1.294822 10 1 0 0.159088 5.359144 0.547529 11 1 0 -2.275025 5.390976 0.453749 12 1 0 -3.488011 3.196853 0.477255 13 1 0 -0.192304 4.820938 -1.102763 14 1 0 1.381722 3.205393 -0.377280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342275 0.000000 3 C 2.487483 1.501768 0.000000 4 C 2.881886 2.542328 1.540517 0.000000 5 C 2.439101 2.839675 2.542336 1.501763 0.000000 6 C 1.464740 2.439087 2.881896 2.487479 1.342291 7 H 1.087148 2.132527 3.492563 3.955235 3.383686 8 H 2.132160 1.086870 2.202550 3.494227 3.924364 9 H 3.046998 2.126781 1.112113 2.181188 3.031685 10 H 3.860158 3.449659 2.175812 1.107302 2.153591 11 H 3.446164 3.924373 3.494255 2.202557 1.086875 12 H 2.184630 3.383676 3.955261 3.492566 2.132549 13 H 3.376195 3.031618 2.181176 1.112151 2.126774 14 H 3.330342 2.153584 1.107333 2.175792 3.449641 6 7 8 9 10 6 C 0.000000 7 H 2.184632 0.000000 8 H 3.446146 2.507171 0.000000 9 H 3.376289 3.999558 2.661848 0.000000 10 H 3.330380 4.944171 4.340418 2.369452 0.000000 11 H 2.132180 4.302395 5.009564 3.864814 2.436126 12 H 1.087153 2.458399 4.302382 4.363294 4.240492 13 H 3.046933 4.363147 3.864697 3.057100 1.771047 14 H 3.860130 4.240425 2.436092 1.771062 2.643624 11 12 13 14 11 H 0.000000 12 H 2.507203 0.000000 13 H 2.661841 3.999475 0.000000 14 H 4.340412 4.944149 2.369361 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271139 -0.728006 -0.080502 2 6 0 -0.120824 -1.419000 -0.048797 3 6 0 1.202074 -0.747686 0.184840 4 6 0 1.201980 0.747821 -0.184828 5 6 0 -0.120979 1.418996 0.048835 6 6 0 -1.271227 0.727857 0.080510 7 1 0 -2.235444 -1.208259 -0.226666 8 1 0 -0.087498 -2.499676 -0.159778 9 1 0 1.461808 -0.865649 1.259743 10 1 0 2.001756 1.266549 0.378554 11 1 0 -0.087787 2.499689 0.159723 12 1 0 -2.235607 1.207999 0.226573 13 1 0 1.461602 0.865755 -1.259800 14 1 0 2.001857 -1.266300 -0.378697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834140 5.0090429 2.6465180 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9126991526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000015 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462089885E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017881 0.000025828 0.000010796 2 6 -0.000008656 -0.000018515 -0.000026984 3 6 0.000083803 -0.000013269 0.000048348 4 6 0.000025306 0.000073625 -0.000074113 5 6 -0.000031988 -0.000013898 0.000021298 6 6 0.000017080 -0.000011715 -0.000011867 7 1 -0.000004173 -0.000014537 -0.000000889 8 1 0.000009683 0.000005472 0.000010007 9 1 -0.000025926 0.000001561 -0.000009145 10 1 -0.000005678 -0.000019853 0.000026674 11 1 0.000011189 0.000001769 -0.000006567 12 1 -0.000011073 0.000005140 0.000004293 13 1 -0.000013289 -0.000025119 0.000023808 14 1 -0.000028398 0.000003511 -0.000015658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083803 RMS 0.000027039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030628 RMS 0.000009431 Search for a local minimum. Step number 29 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -3.26D-07 DEPred=-2.74D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.92D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00609 0.01001 0.02007 0.02123 Eigenvalues --- 0.02305 0.02503 0.03925 0.04102 0.04590 Eigenvalues --- 0.06605 0.09377 0.10149 0.10220 0.12522 Eigenvalues --- 0.14019 0.15806 0.15987 0.16188 0.19152 Eigenvalues --- 0.21107 0.21907 0.30560 0.31225 0.33668 Eigenvalues --- 0.34147 0.34547 0.36943 0.37239 0.37278 Eigenvalues --- 0.43773 0.44069 0.44647 0.48724 0.60476 Eigenvalues --- 0.76335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.81822891D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32346 -0.32927 0.00983 -0.01231 0.00830 Iteration 1 RMS(Cart)= 0.00039960 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 0.00002 0.00002 0.00001 0.00003 2.53656 R2 2.76796 -0.00001 -0.00004 -0.00002 -0.00006 2.76790 R3 2.05441 0.00001 0.00005 0.00001 0.00006 2.05448 R4 2.83793 0.00002 0.00005 0.00004 0.00009 2.83802 R5 2.05389 0.00000 -0.00004 0.00003 -0.00002 2.05387 R6 2.91116 0.00002 0.00010 0.00003 0.00013 2.91129 R7 2.10159 -0.00002 -0.00001 -0.00005 -0.00006 2.10153 R8 2.09256 -0.00002 -0.00012 0.00003 -0.00010 2.09246 R9 2.83792 0.00002 0.00006 0.00004 0.00009 2.83801 R10 2.09250 0.00000 -0.00010 0.00004 -0.00005 2.09245 R11 2.10166 -0.00003 -0.00003 -0.00008 -0.00011 2.10155 R12 2.53656 0.00000 0.00006 -0.00007 -0.00001 2.53655 R13 2.05390 0.00000 -0.00004 0.00001 -0.00003 2.05387 R14 2.05442 0.00001 0.00004 0.00001 0.00005 2.05447 A1 2.10497 0.00000 0.00003 0.00000 0.00003 2.10500 A2 2.13639 -0.00001 -0.00006 -0.00001 -0.00007 2.13632 A3 2.04182 0.00000 0.00003 0.00002 0.00004 2.04187 A4 2.12759 0.00000 0.00006 0.00001 0.00008 2.12767 A5 2.13616 0.00001 0.00001 0.00005 0.00005 2.13622 A6 2.01900 -0.00001 -0.00007 -0.00007 -0.00014 2.01886 A7 1.97857 -0.00001 0.00006 -0.00002 0.00005 1.97863 A8 1.88461 0.00000 -0.00007 0.00003 -0.00005 1.88456 A9 1.92592 0.00000 -0.00017 0.00000 -0.00017 1.92574 A10 1.91232 0.00000 -0.00007 -0.00001 -0.00009 1.91223 A11 1.90984 -0.00001 0.00001 -0.00013 -0.00013 1.90971 A12 1.84785 0.00002 0.00025 0.00015 0.00040 1.84825 A13 1.97859 -0.00001 0.00008 -0.00005 0.00005 1.97864 A14 1.90990 -0.00001 -0.00006 -0.00011 -0.00018 1.90972 A15 1.91226 0.00000 -0.00001 -0.00001 -0.00003 1.91224 A16 1.92596 0.00000 -0.00026 0.00005 -0.00022 1.92575 A17 1.88457 0.00000 0.00001 -0.00002 -0.00002 1.88455 A18 1.84782 0.00002 0.00026 0.00016 0.00042 1.84824 A19 2.12757 0.00001 0.00005 0.00004 0.00010 2.12767 A20 2.01901 -0.00001 -0.00007 -0.00008 -0.00015 2.01886 A21 2.13617 0.00001 0.00002 0.00003 0.00005 2.13622 A22 2.10497 0.00000 0.00002 0.00000 0.00002 2.10499 A23 2.04182 0.00001 0.00003 0.00003 0.00006 2.04188 A24 2.13640 -0.00001 -0.00005 -0.00003 -0.00008 2.13631 D1 0.02720 0.00000 0.00011 -0.00004 0.00007 0.02727 D2 3.13576 0.00000 0.00008 -0.00021 -0.00013 3.13563 D3 -3.11698 0.00000 -0.00006 0.00015 0.00010 -3.11689 D4 -0.00842 0.00000 -0.00008 -0.00002 -0.00011 -0.00853 D5 0.18631 0.00000 -0.00031 -0.00003 -0.00033 0.18597 D6 -2.95291 0.00000 -0.00041 0.00015 -0.00026 -2.95317 D7 -2.95283 0.00000 -0.00015 -0.00021 -0.00036 -2.95319 D8 0.19114 0.00000 -0.00025 -0.00003 -0.00028 0.19085 D9 -0.40904 0.00000 0.00038 0.00003 0.00041 -0.40863 D10 1.71302 -0.00001 0.00028 0.00002 0.00031 1.71332 D11 -2.55814 0.00001 0.00045 0.00022 0.00067 -2.55747 D12 2.76350 0.00000 0.00041 0.00019 0.00060 2.76410 D13 -1.39763 -0.00001 0.00031 0.00019 0.00049 -1.39714 D14 0.61440 0.00001 0.00047 0.00038 0.00085 0.61525 D15 0.57043 0.00000 -0.00068 0.00002 -0.00065 0.56978 D16 2.72847 -0.00001 -0.00100 -0.00003 -0.00104 2.72743 D17 -1.53595 0.00001 -0.00073 0.00009 -0.00065 -1.53660 D18 -1.53604 0.00001 -0.00058 0.00001 -0.00057 -1.53660 D19 0.62200 0.00000 -0.00090 -0.00005 -0.00095 0.62105 D20 2.64076 0.00001 -0.00063 0.00007 -0.00056 2.64020 D21 2.72835 -0.00001 -0.00084 -0.00009 -0.00093 2.72742 D22 -1.39680 -0.00002 -0.00117 -0.00015 -0.00131 -1.39811 D23 0.62197 0.00000 -0.00090 -0.00002 -0.00092 0.62104 D24 -0.40909 0.00000 0.00052 -0.00011 0.00041 -0.40868 D25 2.76359 0.00000 0.00051 -0.00002 0.00049 2.76408 D26 -2.55831 0.00001 0.00074 0.00004 0.00078 -2.55753 D27 0.61437 0.00001 0.00073 0.00013 0.00086 0.61523 D28 1.71288 -0.00001 0.00057 -0.00017 0.00040 1.71328 D29 -1.39762 -0.00001 0.00056 -0.00008 0.00048 -1.39715 D30 0.02725 0.00000 -0.00004 0.00011 0.00007 0.02732 D31 -3.11685 0.00000 0.00008 -0.00008 -0.00001 -3.11686 D32 3.13566 0.00000 -0.00002 0.00001 -0.00002 3.13564 D33 -0.00844 0.00000 0.00009 -0.00018 -0.00010 -0.00854 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-3.979996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1121 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1073 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5018 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1122 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.4061 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.9879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9021 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.3931 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.68 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3639 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.9801 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.3469 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5677 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.4257 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.8741 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3648 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.429 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5646 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.3496 -DE/DX = 0.0 ! ! A17 A(5,4,13) 107.9777 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.8723 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.901 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.6806 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3933 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6058 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.9875 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.4065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5583 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.59 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4826 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 10.6746 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.1893 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -169.1848 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.9513 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.4365 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 98.1485 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -146.5706 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 158.3367 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -80.0782 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 35.2026 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 32.6834 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 156.3298 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -88.0036 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -88.0084 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 35.638 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 151.3046 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 156.3231 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -80.0305 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 35.636 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -23.4393 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 158.342 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -146.5805 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 35.2009 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 98.1407 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -80.078 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.5611 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -178.5825 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.6598 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.4838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704736 2.019857 0.022040 2 6 0 -0.363202 1.996088 -0.015691 3 6 0 0.459751 3.226893 0.235659 4 6 0 -0.303704 4.537660 -0.033080 5 6 0 -1.771346 4.445251 0.271519 6 6 0 -2.421467 3.270936 0.280033 7 1 0 -2.307914 1.129386 -0.136486 8 1 0 0.198052 1.083646 -0.199351 9 1 0 0.797999 3.203303 1.294822 10 1 0 0.159088 5.359144 0.547529 11 1 0 -2.275025 5.390976 0.453749 12 1 0 -3.488011 3.196853 0.477255 13 1 0 -0.192304 4.820938 -1.102763 14 1 0 1.381722 3.205393 -0.377280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342275 0.000000 3 C 2.487483 1.501768 0.000000 4 C 2.881886 2.542328 1.540517 0.000000 5 C 2.439101 2.839675 2.542336 1.501763 0.000000 6 C 1.464740 2.439087 2.881896 2.487479 1.342291 7 H 1.087148 2.132527 3.492563 3.955235 3.383686 8 H 2.132160 1.086870 2.202550 3.494227 3.924364 9 H 3.046998 2.126781 1.112113 2.181188 3.031685 10 H 3.860158 3.449659 2.175812 1.107302 2.153591 11 H 3.446164 3.924373 3.494255 2.202557 1.086875 12 H 2.184630 3.383676 3.955261 3.492566 2.132549 13 H 3.376195 3.031618 2.181176 1.112151 2.126774 14 H 3.330342 2.153584 1.107333 2.175792 3.449641 6 7 8 9 10 6 C 0.000000 7 H 2.184632 0.000000 8 H 3.446146 2.507171 0.000000 9 H 3.376289 3.999558 2.661848 0.000000 10 H 3.330380 4.944171 4.340418 2.369452 0.000000 11 H 2.132180 4.302395 5.009564 3.864814 2.436126 12 H 1.087153 2.458399 4.302382 4.363294 4.240492 13 H 3.046933 4.363147 3.864697 3.057100 1.771047 14 H 3.860130 4.240425 2.436092 1.771062 2.643624 11 12 13 14 11 H 0.000000 12 H 2.507203 0.000000 13 H 2.661841 3.999475 0.000000 14 H 4.340412 4.944149 2.369361 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271139 -0.728006 -0.080502 2 6 0 -0.120824 -1.419000 -0.048797 3 6 0 1.202074 -0.747686 0.184840 4 6 0 1.201980 0.747821 -0.184828 5 6 0 -0.120979 1.418996 0.048835 6 6 0 -1.271227 0.727857 0.080510 7 1 0 -2.235444 -1.208259 -0.226666 8 1 0 -0.087498 -2.499676 -0.159778 9 1 0 1.461808 -0.865649 1.259743 10 1 0 2.001756 1.266549 0.378554 11 1 0 -0.087787 2.499689 0.159723 12 1 0 -2.235607 1.207999 0.226573 13 1 0 1.461602 0.865755 -1.259800 14 1 0 2.001857 -1.266300 -0.378697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834140 5.0090429 2.6465180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95091 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63246 -0.60670 -0.55669 -0.53172 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42934 -0.41361 -0.41194 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15500 0.17007 Alpha virt. eigenvalues -- 0.18074 0.20112 0.21096 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22950 0.23262 0.23621 0.24157 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95091 -0.94715 -0.79634 -0.75834 1 1 C 1S 0.34931 0.41108 -0.26854 -0.28003 -0.21039 2 1PX 0.12158 -0.01921 -0.11021 0.00446 0.23643 3 1PY 0.04469 0.07113 0.18271 0.17508 -0.24202 4 1PZ 0.01269 0.00811 0.00243 0.02988 -0.01010 5 2 C 1S 0.36471 0.07096 -0.47012 -0.02809 0.36306 6 1PX -0.00567 -0.23050 0.03368 0.31087 0.01527 7 1PY 0.12126 0.02922 -0.00386 -0.01214 -0.14837 8 1PZ 0.01140 -0.01592 -0.00725 0.05002 -0.01078 9 3 C 1S 0.37224 -0.39221 -0.22998 0.36237 -0.14253 10 1PX -0.08401 -0.07813 0.08281 0.03393 -0.18518 11 1PY 0.05425 -0.07265 0.14034 -0.19051 -0.16076 12 1PZ -0.02389 0.01454 0.00012 0.05629 -0.00517 13 4 C 1S 0.37224 -0.39241 0.22963 -0.36237 -0.14254 14 1PX -0.08400 -0.07807 -0.08290 -0.03391 -0.18520 15 1PY -0.05426 0.07252 0.14039 -0.19052 0.16074 16 1PZ 0.02389 -0.01454 0.00011 0.05629 0.00517 17 5 C 1S 0.36469 0.07053 0.47020 0.02808 0.36307 18 1PX -0.00565 -0.23046 -0.03388 -0.31087 0.01524 19 1PY -0.12126 -0.02924 -0.00390 -0.01219 0.14837 20 1PZ -0.01141 0.01593 -0.00725 0.05001 0.01077 21 6 C 1S 0.34930 0.41083 0.26892 0.28005 -0.21038 22 1PX 0.12158 -0.01930 0.11017 -0.00449 0.23641 23 1PY -0.04468 -0.07130 0.18265 0.17506 0.24205 24 1PZ -0.01269 -0.00811 0.00242 0.02988 0.01011 25 7 H 1S 0.10393 0.18175 -0.11457 -0.17471 -0.15803 26 8 H 1S 0.11484 0.01543 -0.21440 -0.00150 0.25549 27 9 H 1S 0.14656 -0.17424 -0.10011 0.20734 -0.08263 28 10 H 1S 0.13628 -0.19309 0.10715 -0.21095 -0.09711 29 11 H 1S 0.11483 0.01524 0.21442 0.00149 0.25549 30 12 H 1S 0.10393 0.18165 0.11474 0.17472 -0.15803 31 13 H 1S 0.14656 -0.17432 0.09996 -0.20733 -0.08263 32 14 H 1S 0.13628 -0.19299 -0.10732 0.21093 -0.09709 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60670 -0.55669 -0.53172 -0.51212 1 1 C 1S -0.04092 0.20927 -0.11553 0.00194 0.03973 2 1PX 0.32143 -0.14087 0.16143 -0.22070 0.29767 3 1PY 0.18846 -0.10379 0.03911 0.33076 0.01680 4 1PZ 0.03533 0.02561 0.15487 0.04165 0.04528 5 2 C 1S -0.03065 -0.20399 0.12599 0.02746 0.06110 6 1PX 0.01828 -0.12293 -0.03445 0.40125 -0.02328 7 1PY 0.34722 0.17812 -0.07025 -0.04384 0.46614 8 1PZ 0.03096 0.10275 0.16524 0.07998 0.03260 9 3 C 1S -0.01648 0.15886 -0.09253 -0.00264 0.04651 10 1PX -0.23743 0.13183 -0.17400 -0.28013 -0.16770 11 1PY 0.14473 0.01451 0.13005 -0.28190 -0.01818 12 1PZ -0.01272 0.31007 0.38946 0.05206 -0.11735 13 4 C 1S -0.01648 -0.15885 0.09253 -0.00264 -0.04652 14 1PX -0.23742 -0.13182 0.17403 -0.28017 0.16772 15 1PY -0.14476 0.01451 0.13011 0.28187 -0.01812 16 1PZ 0.01273 0.31005 0.38943 -0.05205 -0.11735 17 5 C 1S -0.03065 0.20399 -0.12598 0.02746 -0.06109 18 1PX 0.01833 0.12291 0.03445 0.40124 0.02323 19 1PY -0.34721 0.17814 -0.07025 0.04386 0.46616 20 1PZ -0.03094 0.10274 0.16523 -0.07999 0.03257 21 6 C 1S -0.04093 -0.20927 0.11554 0.00193 -0.03973 22 1PX 0.32145 0.14088 -0.16142 -0.22065 -0.29766 23 1PY -0.18843 -0.10378 0.03908 -0.33078 0.01672 24 1PZ -0.03530 0.02562 0.15486 -0.04167 0.04525 25 7 H 1S -0.26166 0.21551 -0.18720 0.03752 -0.18054 26 8 H 1S -0.24144 -0.23259 0.10316 0.05356 -0.31631 27 9 H 1S -0.06586 0.29258 0.17938 0.00793 -0.08679 28 10 H 1S -0.16310 -0.02882 0.31701 -0.07131 0.01683 29 11 H 1S -0.24144 0.23258 -0.10317 0.05354 0.31632 30 12 H 1S -0.26166 -0.21551 0.18719 0.03751 0.18052 31 13 H 1S -0.06585 -0.29255 -0.17938 0.00794 0.08679 32 14 H 1S -0.16309 0.02879 -0.31701 -0.07130 -0.01679 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42934 -0.41361 -0.41194 1 1 C 1S 0.06574 0.00491 -0.03302 -0.01169 0.01111 2 1PX 0.23778 -0.00999 0.29562 -0.02728 -0.07505 3 1PY 0.27275 0.14450 -0.01445 -0.32687 -0.06656 4 1PZ 0.05075 -0.08849 0.02181 -0.06164 0.54118 5 2 C 1S -0.01142 0.02645 -0.02614 0.00309 -0.02372 6 1PX -0.09266 0.09902 -0.36443 0.05664 -0.03212 7 1PY -0.03119 -0.04000 -0.08582 0.30993 -0.05761 8 1PZ 0.00213 -0.22102 -0.07299 -0.00297 0.37220 9 3 C 1S -0.08632 0.00595 -0.01230 0.00237 -0.01455 10 1PX 0.30832 0.02573 0.38984 -0.05534 0.04391 11 1PY -0.36763 0.09138 0.02985 -0.38111 -0.04422 12 1PZ 0.04575 -0.48267 0.01723 -0.11164 -0.15246 13 4 C 1S -0.08633 0.00594 0.01230 0.00236 0.01455 14 1PX 0.30826 0.02579 -0.38982 -0.05540 -0.04394 15 1PY 0.36765 -0.09137 0.02979 0.38113 -0.04408 16 1PZ -0.04579 0.48269 0.01728 0.11168 -0.15242 17 5 C 1S -0.01140 0.02646 0.02613 0.00309 0.02373 18 1PX -0.09269 0.09899 0.36443 0.05669 0.03214 19 1PY 0.03114 0.04002 -0.08575 -0.30990 -0.05770 20 1PZ -0.00215 0.22105 -0.07296 0.00284 0.37217 21 6 C 1S 0.06573 0.00491 0.03302 -0.01169 -0.01110 22 1PX 0.23787 -0.00995 -0.29561 -0.02737 0.07500 23 1PY -0.27273 -0.14450 -0.01453 0.32690 -0.06642 24 1PZ -0.05074 0.08851 0.02178 0.06143 0.54118 25 7 H 1S -0.22438 -0.03018 -0.24248 0.14806 0.02767 26 8 H 1S 0.01811 0.07128 0.05365 -0.27222 0.00073 27 9 H 1S 0.07155 -0.36230 0.07736 -0.06772 -0.11901 28 10 H 1S 0.23855 0.17582 -0.20905 0.16670 -0.10607 29 11 H 1S 0.01809 0.07128 -0.05362 -0.27222 -0.00083 30 12 H 1S -0.22442 -0.03021 0.24246 0.14808 -0.02761 31 13 H 1S 0.07155 -0.36232 -0.07736 -0.06778 0.11900 32 14 H 1S 0.23856 0.17583 0.20905 0.16669 0.10613 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07994 0.14677 0.15500 1 1 C 1S 0.00151 -0.00105 -0.00031 0.04310 -0.01225 2 1PX 0.03043 0.04220 -0.05706 -0.01186 0.11581 3 1PY 0.04750 0.04455 -0.05955 0.20474 -0.01876 4 1PZ -0.41933 -0.41480 0.54848 0.00413 0.02022 5 2 C 1S -0.01020 0.00179 0.00824 0.08868 0.18855 6 1PX 0.04704 -0.06791 0.02723 0.11931 0.39925 7 1PY 0.04318 -0.05695 0.04901 0.16483 0.15508 8 1PZ -0.50389 0.54961 -0.42512 0.07057 0.04846 9 3 C 1S -0.01286 -0.02403 -0.00913 0.11207 -0.13871 10 1PX -0.01438 0.00089 -0.00357 0.12498 0.41386 11 1PY -0.04031 -0.04867 -0.02004 0.57413 0.12559 12 1PZ 0.16654 -0.01304 0.00300 -0.07691 0.07862 13 4 C 1S -0.01286 0.02402 -0.00914 -0.11208 -0.13869 14 1PX -0.01439 -0.00087 -0.00356 -0.12503 0.41384 15 1PY 0.04030 -0.04867 0.02003 0.57409 -0.12559 16 1PZ -0.16655 -0.01304 -0.00300 -0.07694 -0.07866 17 5 C 1S -0.01018 -0.00177 0.00826 -0.08867 0.18854 18 1PX 0.04704 0.06792 0.02723 -0.11930 0.39926 19 1PY -0.04315 -0.05692 -0.04899 0.16481 -0.15504 20 1PZ 0.50391 0.54963 0.42511 0.07057 -0.04846 21 6 C 1S 0.00152 0.00104 -0.00032 -0.04310 -0.01225 22 1PX 0.03040 -0.04218 -0.05703 0.01184 0.11581 23 1PY -0.04749 0.04453 0.05953 0.20474 0.01877 24 1PZ 0.41937 -0.41482 -0.54847 0.00411 -0.02020 25 7 H 1S 0.01083 -0.01363 -0.01833 0.07497 0.16274 26 8 H 1S 0.00315 -0.00768 -0.00702 0.15725 -0.00699 27 9 H 1S 0.16000 -0.08551 0.07692 0.01977 -0.06985 28 10 H 1S -0.08604 -0.05959 -0.04038 -0.08588 -0.14297 29 11 H 1S 0.00315 0.00767 -0.00704 -0.15725 -0.00698 30 12 H 1S 0.01083 0.01363 -0.01832 -0.07496 0.16274 31 13 H 1S 0.16001 0.08552 0.07693 -0.01978 -0.06987 32 14 H 1S -0.08605 0.05960 -0.04039 0.08589 -0.14300 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18074 0.20112 0.21096 0.21258 1 1 C 1S 0.18619 0.15550 -0.06300 0.16997 -0.04754 2 1PX 0.05136 -0.11389 -0.06039 0.31629 0.29811 3 1PY 0.35345 0.42350 -0.02580 -0.10211 0.00373 4 1PZ 0.05445 0.03668 0.01400 0.01467 0.05788 5 2 C 1S 0.10610 -0.13965 -0.01518 -0.23107 -0.28510 6 1PX 0.18735 -0.33445 -0.09127 0.13709 0.07214 7 1PY 0.14801 0.02660 0.02006 -0.30154 0.07163 8 1PZ 0.00212 -0.02527 -0.07179 0.00379 -0.01943 9 3 C 1S -0.25641 0.10154 0.04432 0.14733 -0.05241 10 1PX 0.26842 -0.26750 -0.21469 0.00589 -0.16329 11 1PY -0.24347 -0.10139 0.07838 -0.12585 0.05740 12 1PZ 0.20707 -0.11197 0.38245 -0.22224 0.18645 13 4 C 1S 0.25641 -0.10154 -0.04447 0.14726 -0.05227 14 1PX -0.26838 0.26751 0.21468 0.00587 -0.16331 15 1PY -0.24348 -0.10137 0.07835 0.12586 -0.05744 16 1PZ 0.20714 -0.11203 0.38249 0.22223 -0.18650 17 5 C 1S -0.10611 0.13966 0.01517 -0.23112 -0.28518 18 1PX -0.18739 0.33445 0.09133 0.13713 0.07214 19 1PY 0.14799 0.02664 0.02004 0.30158 -0.07162 20 1PZ 0.00210 -0.02528 -0.07181 -0.00379 0.01945 21 6 C 1S -0.18619 -0.15550 0.06298 0.17006 -0.04749 22 1PX -0.05142 0.11384 0.06046 0.31633 0.29812 23 1PY 0.35345 0.42351 -0.02579 0.10218 -0.00366 24 1PZ 0.05444 0.03669 0.01400 -0.01466 -0.05786 25 7 H 1S 0.08286 -0.04915 -0.01340 0.10236 0.30001 26 8 H 1S 0.06680 0.17827 0.02607 -0.10977 0.27472 27 9 H 1S -0.12337 0.10274 -0.37271 0.10311 -0.10877 28 10 H 1S -0.00362 -0.00045 -0.37019 -0.27767 0.26206 29 11 H 1S -0.06679 -0.17827 -0.02602 -0.10977 0.27479 30 12 H 1S -0.08287 0.04915 0.01349 0.10232 0.29996 31 13 H 1S 0.12342 -0.10278 0.37287 0.10316 -0.10893 32 14 H 1S 0.00360 0.00046 0.37030 -0.27772 0.26209 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22421 0.22950 0.23262 0.23621 1 1 C 1S -0.37790 -0.15484 0.11200 0.27868 -0.00608 2 1PX -0.07974 -0.01395 -0.09924 -0.12250 0.15768 3 1PY 0.13399 0.08561 -0.10581 0.07858 -0.15212 4 1PZ 0.01052 -0.01376 -0.01888 -0.00101 -0.00745 5 2 C 1S 0.30313 -0.04355 -0.20072 0.14017 -0.21801 6 1PX -0.20340 -0.09291 -0.01867 0.11692 0.13140 7 1PY 0.04714 0.24820 0.23503 -0.25042 0.15965 8 1PZ -0.01221 0.06662 0.01304 -0.01619 0.02877 9 3 C 1S -0.18549 -0.14362 0.24022 -0.19604 -0.32648 10 1PX -0.03048 0.02027 0.12247 -0.10595 -0.17956 11 1PY -0.01204 -0.02726 -0.14498 0.11481 -0.01892 12 1PZ -0.03906 -0.35350 0.05734 -0.02135 -0.04398 13 4 C 1S 0.18562 -0.14368 0.24015 0.19602 0.32652 14 1PX 0.03052 0.02020 0.12246 0.10597 0.17961 15 1PY -0.01204 0.02725 0.14502 0.11485 -0.01883 16 1PZ -0.03931 0.35338 -0.05726 -0.02121 -0.04381 17 5 C 1S -0.30305 -0.04381 -0.20069 -0.14017 0.21800 18 1PX 0.20345 -0.09263 -0.01865 -0.11690 -0.13149 19 1PY 0.04729 -0.24818 -0.23503 -0.25046 0.15957 20 1PZ -0.01215 -0.06661 -0.01302 -0.01620 0.02873 21 6 C 1S 0.37806 -0.15449 0.11195 -0.27870 0.00600 22 1PX 0.07959 -0.01385 -0.09922 0.12249 -0.15765 23 1PY 0.13410 -0.08546 0.10577 0.07859 -0.15219 24 1PZ 0.01052 0.01377 0.01886 -0.00100 -0.00746 25 7 H 1S 0.28620 0.13079 -0.20186 -0.26075 0.06282 26 8 H 1S -0.18400 0.25530 0.34786 -0.30942 0.26598 27 9 H 1S 0.16677 0.38829 -0.22268 0.17009 0.26703 28 10 H 1S -0.12796 -0.10985 -0.24853 -0.22121 -0.27161 29 11 H 1S 0.18382 0.25546 0.34784 0.30944 -0.26591 30 12 H 1S -0.28646 0.13053 -0.20177 0.26077 -0.06274 31 13 H 1S -0.16707 0.38822 -0.22252 -0.16995 -0.26690 32 14 H 1S 0.12797 -0.11002 -0.24849 0.22110 0.27142 31 32 V V Eigenvalues -- 0.24157 0.24176 1 1 C 1S -0.06470 -0.30153 2 1PX -0.43922 0.05450 3 1PY -0.15041 0.22851 4 1PZ -0.04803 0.03600 5 2 C 1S 0.13344 0.12257 6 1PX -0.07120 -0.26148 7 1PY 0.30223 -0.01057 8 1PZ 0.02412 -0.03589 9 3 C 1S -0.09451 0.23919 10 1PX 0.11215 0.07292 11 1PY -0.04845 -0.13441 12 1PZ 0.00110 0.04981 13 4 C 1S 0.09451 0.23912 14 1PX -0.11215 0.07291 15 1PY -0.04846 0.13444 16 1PZ 0.00110 -0.04975 17 5 C 1S -0.13341 0.12251 18 1PX 0.07113 -0.26144 19 1PY 0.30224 0.01049 20 1PZ 0.02411 0.03586 21 6 C 1S 0.06465 -0.30149 22 1PX 0.43924 0.05453 23 1PY -0.15040 -0.22845 24 1PZ -0.04800 -0.03598 25 7 H 1S -0.33688 0.32086 26 8 H 1S 0.15602 -0.08230 27 9 H 1S 0.03247 -0.19180 28 10 H 1S 0.02015 -0.19576 29 11 H 1S -0.15605 -0.08222 30 12 H 1S 0.33692 0.32081 31 13 H 1S -0.03248 -0.19168 32 14 H 1S -0.02015 -0.19574 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX -0.06271 1.04216 3 1PY -0.02539 0.03100 0.99237 4 1PZ -0.00590 0.00721 -0.00239 1.02859 5 2 C 1S 0.32143 0.44507 -0.25147 0.00887 1.11354 6 1PX -0.42641 -0.40257 0.33515 -0.09383 0.01197 7 1PY 0.27206 0.33575 -0.06072 -0.08034 -0.06107 8 1PZ -0.00978 -0.09536 -0.07998 0.93341 -0.00689 9 3 C 1S 0.00014 -0.01142 -0.00315 -0.00680 0.23056 10 1PX 0.00919 0.02707 -0.01493 0.01048 -0.43374 11 1PY -0.00282 0.01785 0.00774 -0.00040 -0.19622 12 1PZ -0.00258 0.00972 0.00805 -0.06768 -0.08579 13 4 C 1S -0.02508 -0.01516 -0.01627 0.01732 0.00130 14 1PX 0.02166 0.00153 0.02823 0.00121 0.00704 15 1PY 0.00859 0.01959 -0.01547 -0.03521 0.00398 16 1PZ -0.00873 -0.00559 -0.00469 -0.00231 0.00650 17 5 C 1S 0.00145 -0.00692 -0.00457 0.00218 -0.02367 18 1PX 0.00210 0.00874 0.01903 0.00818 -0.00798 19 1PY 0.01014 -0.00911 0.01604 0.00569 0.01734 20 1PZ 0.00254 -0.01096 0.00029 -0.00942 -0.00538 21 6 C 1S 0.26150 0.01143 0.47041 0.05196 0.00145 22 1PX 0.01149 0.08342 0.00193 0.00491 -0.00692 23 1PY -0.47041 -0.00184 -0.66743 -0.10351 0.00457 24 1PZ -0.05195 -0.00491 -0.10350 0.25516 -0.00218 25 7 H 1S 0.57199 -0.70719 -0.35422 -0.10627 -0.01908 26 8 H 1S -0.01902 -0.01910 0.00717 -0.00106 0.57189 27 9 H 1S 0.01124 0.02345 0.00254 -0.10673 0.00148 28 10 H 1S 0.00739 0.00417 0.00365 -0.00823 0.03497 29 11 H 1S 0.04852 0.00219 0.07672 0.01204 0.00971 30 12 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1.02860 25 7 H 1S 0.85856 26 8 H 1S 0.86605 27 9 H 1S 0.85621 28 10 H 1S 0.86505 29 11 H 1S 0.86605 30 12 H 1S 0.85856 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130141 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856210 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866051 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858561 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856208 0.000000 14 H 0.000000 0.865055 Mulliken charges: 1 1 C -0.166910 2 C -0.130141 3 C -0.257071 4 C -0.257079 5 C -0.130134 6 C -0.166914 7 H 0.141439 8 H 0.133948 9 H 0.143790 10 H 0.134945 11 H 0.133949 12 H 0.141439 13 H 0.143792 14 H 0.134945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025471 2 C 0.003807 3 C 0.021665 4 C 0.021659 5 C 0.003815 6 C -0.025475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7506 Y= 0.0000 Z= -0.0003 Tot= 0.7506 N-N= 1.329126991526D+02 E-N=-2.262899038719D+02 KE=-1.967731939959D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075178 -1.083093 2 O -0.950905 -0.960644 3 O -0.947151 -0.948089 4 O -0.796335 -0.790580 5 O -0.758336 -0.750704 6 O -0.632456 -0.618363 7 O -0.606704 -0.625549 8 O -0.556691 -0.567505 9 O -0.531724 -0.461634 10 O -0.512119 -0.499126 11 O -0.486517 -0.475861 12 O -0.464938 -0.475944 13 O -0.429342 -0.414645 14 O -0.413610 -0.410164 15 O -0.411942 -0.412541 16 O -0.324092 -0.344219 17 V 0.021345 -0.265264 18 V 0.079940 -0.225141 19 V 0.146768 -0.177298 20 V 0.155000 -0.185498 21 V 0.170068 -0.184985 22 V 0.180738 -0.164224 23 V 0.201119 -0.229354 24 V 0.210962 -0.181185 25 V 0.212584 -0.222453 26 V 0.221172 -0.228060 27 V 0.224210 -0.209767 28 V 0.229497 -0.228379 29 V 0.232620 -0.218963 30 V 0.236214 -0.211580 31 V 0.241568 -0.159654 32 V 0.241756 -0.195360 Total kinetic energy from orbitals=-1.967731939959D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H8|YTS15|15-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-1.7047357943,2.0198566011,0.02203993 78|C,-0.3632015438,1.996088485,-0.0156912531|C,0.4597507856,3.22689294 ,0.2356586476|C,-0.3037036955,4.5376602261,-0.0330799926|C,-1.77134552 45,4.445250523,0.2715189772|C,-2.4214668737,3.2709356808,0.2800332135| H,-2.307913785,1.1293862087,-0.1364863275|H,0.1980517103,1.0836459343, -0.1993505654|H,0.797998928,3.2033030516,1.2948215747|H,0.1590879039,5 .3591440861,0.547529154|H,-2.2750246494,5.3909758107,0.4537487246|H,-3 .4880108387,3.1968525368,0.4772552142|H,-0.192303999,4.8209382206,-1.1 027634581|H,1.3817224862,3.2053929851,-0.3772795867||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0310462|RMSD=4.498e-009|RMSF=2.704e-005|Dipole= 0.2556554,0.1476972,-0.0060619|PG=C01 [X(C6H8)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:13:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7047357943,2.0198566011,0.0220399378 C,0,-0.3632015438,1.996088485,-0.0156912531 C,0,0.4597507856,3.22689294,0.2356586476 C,0,-0.3037036955,4.5376602261,-0.0330799926 C,0,-1.7713455245,4.445250523,0.2715189772 C,0,-2.4214668737,3.2709356808,0.2800332135 H,0,-2.307913785,1.1293862087,-0.1364863275 H,0,0.1980517103,1.0836459343,-0.1993505654 H,0,0.797998928,3.2033030516,1.2948215747 H,0,0.1590879039,5.3591440861,0.547529154 H,0,-2.2750246494,5.3909758107,0.4537487246 H,0,-3.4880108387,3.1968525368,0.4772552142 H,0,-0.192303999,4.8209382206,-1.1027634581 H,0,1.3817224862,3.2053929851,-0.3772795867 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4647 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5018 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5405 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1121 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.1073 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1122 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6058 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.4061 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9879 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9021 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.3931 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.68 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 113.3639 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 107.9801 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 110.3469 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5677 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.4257 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 105.8741 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.3648 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.429 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5646 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.3496 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 107.9777 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.8723 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.901 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 115.6806 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 122.3933 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.6058 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 116.9875 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 122.4065 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5583 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6657 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.59 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4826 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 10.6746 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.1893 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -169.1848 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 10.9513 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.4365 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 98.1485 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -146.5706 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 158.3367 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -80.0782 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 35.2026 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 32.6834 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 156.3298 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -88.0036 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -88.0084 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 35.638 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 151.3046 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 156.3231 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -80.0305 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 35.636 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -23.4393 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 158.342 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -146.5805 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 35.2009 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 98.1407 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -80.078 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.5611 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -178.5825 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.6598 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.4838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704736 2.019857 0.022040 2 6 0 -0.363202 1.996088 -0.015691 3 6 0 0.459751 3.226893 0.235659 4 6 0 -0.303704 4.537660 -0.033080 5 6 0 -1.771346 4.445251 0.271519 6 6 0 -2.421467 3.270936 0.280033 7 1 0 -2.307914 1.129386 -0.136486 8 1 0 0.198052 1.083646 -0.199351 9 1 0 0.797999 3.203303 1.294822 10 1 0 0.159088 5.359144 0.547529 11 1 0 -2.275025 5.390976 0.453749 12 1 0 -3.488011 3.196853 0.477255 13 1 0 -0.192304 4.820938 -1.102763 14 1 0 1.381722 3.205393 -0.377280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342275 0.000000 3 C 2.487483 1.501768 0.000000 4 C 2.881886 2.542328 1.540517 0.000000 5 C 2.439101 2.839675 2.542336 1.501763 0.000000 6 C 1.464740 2.439087 2.881896 2.487479 1.342291 7 H 1.087148 2.132527 3.492563 3.955235 3.383686 8 H 2.132160 1.086870 2.202550 3.494227 3.924364 9 H 3.046998 2.126781 1.112113 2.181188 3.031685 10 H 3.860158 3.449659 2.175812 1.107302 2.153591 11 H 3.446164 3.924373 3.494255 2.202557 1.086875 12 H 2.184630 3.383676 3.955261 3.492566 2.132549 13 H 3.376195 3.031618 2.181176 1.112151 2.126774 14 H 3.330342 2.153584 1.107333 2.175792 3.449641 6 7 8 9 10 6 C 0.000000 7 H 2.184632 0.000000 8 H 3.446146 2.507171 0.000000 9 H 3.376289 3.999558 2.661848 0.000000 10 H 3.330380 4.944171 4.340418 2.369452 0.000000 11 H 2.132180 4.302395 5.009564 3.864814 2.436126 12 H 1.087153 2.458399 4.302382 4.363294 4.240492 13 H 3.046933 4.363147 3.864697 3.057100 1.771047 14 H 3.860130 4.240425 2.436092 1.771062 2.643624 11 12 13 14 11 H 0.000000 12 H 2.507203 0.000000 13 H 2.661841 3.999475 0.000000 14 H 4.340412 4.944149 2.369361 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271139 -0.728006 -0.080502 2 6 0 -0.120824 -1.419000 -0.048797 3 6 0 1.202074 -0.747686 0.184840 4 6 0 1.201980 0.747821 -0.184828 5 6 0 -0.120979 1.418996 0.048835 6 6 0 -1.271227 0.727857 0.080510 7 1 0 -2.235444 -1.208259 -0.226666 8 1 0 -0.087498 -2.499676 -0.159778 9 1 0 1.461808 -0.865649 1.259743 10 1 0 2.001756 1.266549 0.378554 11 1 0 -0.087787 2.499689 0.159723 12 1 0 -2.235607 1.207999 0.226573 13 1 0 1.461602 0.865755 -1.259800 14 1 0 2.001857 -1.266300 -0.378697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834140 5.0090429 2.6465180 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402103801077 -1.375732158891 -0.152127265705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.228323738399 -2.681522226115 -0.092212534276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.271589754195 -1.412920830621 0.349296579134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.271412583665 1.413177174626 -0.349273396921 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.228616714059 2.681513181308 0.092284659059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.402269973539 1.375450745908 0.152141573298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.224377609104 -2.283277703711 -0.428336374157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.165347214493 -4.723703354442 -0.301936157336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.762416601655 -1.635839233934 2.380569428903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.782769984762 2.393430227497 0.715363835752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.165893694326 4.723728222839 0.301833080223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.224685768264 2.282786979276 0.428160147532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.762028366056 1.636039022305 -2.380677834924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.782960669003 -2.392959477114 -0.715633813526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9126991526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_PM6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462089884E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95091 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63246 -0.60670 -0.55669 -0.53172 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42934 -0.41361 -0.41194 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15500 0.17007 Alpha virt. eigenvalues -- 0.18074 0.20112 0.21096 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22950 0.23262 0.23621 0.24157 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95091 -0.94715 -0.79634 -0.75834 1 1 C 1S 0.34931 0.41108 -0.26854 -0.28003 -0.21039 2 1PX 0.12158 -0.01921 -0.11021 0.00446 0.23643 3 1PY 0.04469 0.07113 0.18271 0.17508 -0.24202 4 1PZ 0.01269 0.00811 0.00243 0.02988 -0.01010 5 2 C 1S 0.36471 0.07096 -0.47012 -0.02809 0.36306 6 1PX -0.00567 -0.23050 0.03368 0.31087 0.01527 7 1PY 0.12126 0.02922 -0.00386 -0.01214 -0.14837 8 1PZ 0.01140 -0.01592 -0.00725 0.05002 -0.01078 9 3 C 1S 0.37224 -0.39221 -0.22998 0.36237 -0.14253 10 1PX -0.08401 -0.07813 0.08281 0.03393 -0.18518 11 1PY 0.05425 -0.07265 0.14034 -0.19051 -0.16076 12 1PZ -0.02389 0.01454 0.00012 0.05629 -0.00517 13 4 C 1S 0.37224 -0.39241 0.22963 -0.36237 -0.14254 14 1PX -0.08400 -0.07807 -0.08290 -0.03391 -0.18520 15 1PY -0.05426 0.07252 0.14039 -0.19052 0.16074 16 1PZ 0.02389 -0.01454 0.00011 0.05629 0.00517 17 5 C 1S 0.36469 0.07053 0.47020 0.02808 0.36307 18 1PX -0.00565 -0.23046 -0.03388 -0.31087 0.01524 19 1PY -0.12126 -0.02924 -0.00390 -0.01219 0.14837 20 1PZ -0.01141 0.01593 -0.00725 0.05001 0.01077 21 6 C 1S 0.34930 0.41083 0.26892 0.28005 -0.21038 22 1PX 0.12158 -0.01930 0.11017 -0.00449 0.23641 23 1PY -0.04468 -0.07130 0.18265 0.17506 0.24205 24 1PZ -0.01269 -0.00811 0.00242 0.02988 0.01011 25 7 H 1S 0.10393 0.18175 -0.11457 -0.17471 -0.15803 26 8 H 1S 0.11484 0.01543 -0.21440 -0.00150 0.25549 27 9 H 1S 0.14656 -0.17424 -0.10011 0.20734 -0.08263 28 10 H 1S 0.13628 -0.19309 0.10715 -0.21095 -0.09711 29 11 H 1S 0.11483 0.01524 0.21442 0.00149 0.25549 30 12 H 1S 0.10393 0.18165 0.11474 0.17472 -0.15803 31 13 H 1S 0.14656 -0.17432 0.09996 -0.20733 -0.08263 32 14 H 1S 0.13628 -0.19299 -0.10732 0.21093 -0.09709 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60670 -0.55669 -0.53172 -0.51212 1 1 C 1S -0.04092 0.20927 -0.11553 0.00194 0.03973 2 1PX 0.32143 -0.14087 0.16143 -0.22070 0.29767 3 1PY 0.18846 -0.10379 0.03911 0.33076 0.01680 4 1PZ 0.03533 0.02561 0.15487 0.04165 0.04528 5 2 C 1S -0.03065 -0.20399 0.12599 0.02746 0.06110 6 1PX 0.01828 -0.12293 -0.03445 0.40125 -0.02328 7 1PY 0.34722 0.17812 -0.07025 -0.04384 0.46614 8 1PZ 0.03096 0.10275 0.16524 0.07998 0.03260 9 3 C 1S -0.01648 0.15886 -0.09253 -0.00264 0.04651 10 1PX -0.23743 0.13183 -0.17400 -0.28013 -0.16770 11 1PY 0.14473 0.01451 0.13005 -0.28190 -0.01818 12 1PZ -0.01272 0.31007 0.38946 0.05206 -0.11735 13 4 C 1S -0.01648 -0.15885 0.09253 -0.00264 -0.04652 14 1PX -0.23742 -0.13182 0.17403 -0.28017 0.16772 15 1PY -0.14476 0.01451 0.13011 0.28187 -0.01812 16 1PZ 0.01273 0.31005 0.38943 -0.05205 -0.11735 17 5 C 1S -0.03065 0.20399 -0.12598 0.02746 -0.06109 18 1PX 0.01833 0.12291 0.03445 0.40124 0.02323 19 1PY -0.34721 0.17814 -0.07025 0.04386 0.46616 20 1PZ -0.03094 0.10274 0.16523 -0.07999 0.03257 21 6 C 1S -0.04093 -0.20927 0.11554 0.00193 -0.03973 22 1PX 0.32145 0.14088 -0.16142 -0.22065 -0.29766 23 1PY -0.18843 -0.10378 0.03908 -0.33078 0.01672 24 1PZ -0.03530 0.02562 0.15486 -0.04167 0.04525 25 7 H 1S -0.26166 0.21551 -0.18720 0.03752 -0.18054 26 8 H 1S -0.24144 -0.23259 0.10316 0.05356 -0.31631 27 9 H 1S -0.06586 0.29258 0.17938 0.00793 -0.08679 28 10 H 1S -0.16310 -0.02882 0.31701 -0.07131 0.01683 29 11 H 1S -0.24144 0.23258 -0.10317 0.05354 0.31632 30 12 H 1S -0.26166 -0.21551 0.18719 0.03751 0.18052 31 13 H 1S -0.06585 -0.29255 -0.17938 0.00794 0.08679 32 14 H 1S -0.16309 0.02879 -0.31701 -0.07130 -0.01679 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42934 -0.41361 -0.41194 1 1 C 1S 0.06574 0.00491 -0.03302 -0.01169 0.01111 2 1PX 0.23778 -0.00999 0.29562 -0.02728 -0.07505 3 1PY 0.27275 0.14450 -0.01445 -0.32687 -0.06656 4 1PZ 0.05075 -0.08849 0.02181 -0.06164 0.54118 5 2 C 1S -0.01142 0.02645 -0.02614 0.00309 -0.02372 6 1PX -0.09266 0.09902 -0.36443 0.05664 -0.03212 7 1PY -0.03119 -0.04000 -0.08582 0.30993 -0.05761 8 1PZ 0.00213 -0.22102 -0.07299 -0.00297 0.37220 9 3 C 1S -0.08632 0.00595 -0.01230 0.00237 -0.01455 10 1PX 0.30832 0.02573 0.38984 -0.05534 0.04391 11 1PY -0.36763 0.09138 0.02985 -0.38111 -0.04422 12 1PZ 0.04575 -0.48267 0.01723 -0.11164 -0.15246 13 4 C 1S -0.08633 0.00594 0.01230 0.00236 0.01455 14 1PX 0.30826 0.02579 -0.38982 -0.05540 -0.04394 15 1PY 0.36765 -0.09137 0.02979 0.38113 -0.04408 16 1PZ -0.04579 0.48269 0.01728 0.11168 -0.15242 17 5 C 1S -0.01140 0.02646 0.02613 0.00309 0.02373 18 1PX -0.09269 0.09899 0.36443 0.05669 0.03214 19 1PY 0.03114 0.04002 -0.08575 -0.30990 -0.05770 20 1PZ -0.00215 0.22105 -0.07296 0.00284 0.37217 21 6 C 1S 0.06573 0.00491 0.03302 -0.01169 -0.01110 22 1PX 0.23787 -0.00995 -0.29561 -0.02737 0.07500 23 1PY -0.27273 -0.14450 -0.01453 0.32690 -0.06642 24 1PZ -0.05074 0.08851 0.02178 0.06143 0.54118 25 7 H 1S -0.22438 -0.03018 -0.24248 0.14806 0.02767 26 8 H 1S 0.01811 0.07128 0.05365 -0.27222 0.00073 27 9 H 1S 0.07155 -0.36230 0.07736 -0.06772 -0.11901 28 10 H 1S 0.23855 0.17582 -0.20905 0.16670 -0.10607 29 11 H 1S 0.01809 0.07128 -0.05362 -0.27222 -0.00083 30 12 H 1S -0.22442 -0.03021 0.24246 0.14808 -0.02761 31 13 H 1S 0.07155 -0.36232 -0.07736 -0.06778 0.11900 32 14 H 1S 0.23856 0.17583 0.20905 0.16669 0.10613 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07994 0.14677 0.15500 1 1 C 1S 0.00151 -0.00105 -0.00031 0.04310 -0.01225 2 1PX 0.03043 0.04220 -0.05706 -0.01186 0.11581 3 1PY 0.04750 0.04455 -0.05955 0.20474 -0.01876 4 1PZ -0.41933 -0.41480 0.54848 0.00413 0.02022 5 2 C 1S -0.01020 0.00179 0.00824 0.08868 0.18855 6 1PX 0.04704 -0.06791 0.02723 0.11931 0.39925 7 1PY 0.04318 -0.05695 0.04901 0.16483 0.15508 8 1PZ -0.50389 0.54961 -0.42512 0.07057 0.04846 9 3 C 1S -0.01286 -0.02403 -0.00913 0.11207 -0.13871 10 1PX -0.01438 0.00089 -0.00357 0.12498 0.41386 11 1PY -0.04031 -0.04867 -0.02004 0.57413 0.12559 12 1PZ 0.16654 -0.01304 0.00300 -0.07691 0.07862 13 4 C 1S -0.01286 0.02402 -0.00914 -0.11208 -0.13869 14 1PX -0.01439 -0.00087 -0.00356 -0.12503 0.41384 15 1PY 0.04030 -0.04867 0.02003 0.57409 -0.12559 16 1PZ -0.16655 -0.01304 -0.00300 -0.07694 -0.07866 17 5 C 1S -0.01018 -0.00177 0.00826 -0.08867 0.18854 18 1PX 0.04704 0.06792 0.02723 -0.11930 0.39926 19 1PY -0.04315 -0.05692 -0.04899 0.16481 -0.15504 20 1PZ 0.50391 0.54963 0.42511 0.07057 -0.04846 21 6 C 1S 0.00152 0.00104 -0.00032 -0.04310 -0.01225 22 1PX 0.03040 -0.04218 -0.05703 0.01184 0.11581 23 1PY -0.04749 0.04453 0.05953 0.20474 0.01877 24 1PZ 0.41937 -0.41482 -0.54847 0.00411 -0.02020 25 7 H 1S 0.01083 -0.01363 -0.01833 0.07497 0.16274 26 8 H 1S 0.00315 -0.00768 -0.00702 0.15725 -0.00699 27 9 H 1S 0.16000 -0.08551 0.07692 0.01977 -0.06985 28 10 H 1S -0.08604 -0.05959 -0.04038 -0.08588 -0.14297 29 11 H 1S 0.00315 0.00767 -0.00704 -0.15725 -0.00698 30 12 H 1S 0.01083 0.01363 -0.01832 -0.07496 0.16274 31 13 H 1S 0.16001 0.08552 0.07693 -0.01978 -0.06987 32 14 H 1S -0.08605 0.05960 -0.04039 0.08589 -0.14300 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18074 0.20112 0.21096 0.21258 1 1 C 1S 0.18619 0.15550 -0.06300 0.16997 -0.04754 2 1PX 0.05136 -0.11389 -0.06039 0.31629 0.29811 3 1PY 0.35345 0.42350 -0.02580 -0.10211 0.00373 4 1PZ 0.05445 0.03668 0.01400 0.01467 0.05788 5 2 C 1S 0.10610 -0.13965 -0.01518 -0.23107 -0.28510 6 1PX 0.18735 -0.33445 -0.09127 0.13709 0.07214 7 1PY 0.14801 0.02660 0.02006 -0.30154 0.07163 8 1PZ 0.00212 -0.02527 -0.07179 0.00379 -0.01943 9 3 C 1S -0.25641 0.10154 0.04432 0.14733 -0.05241 10 1PX 0.26842 -0.26750 -0.21469 0.00589 -0.16329 11 1PY -0.24347 -0.10139 0.07838 -0.12585 0.05740 12 1PZ 0.20707 -0.11197 0.38245 -0.22224 0.18645 13 4 C 1S 0.25641 -0.10154 -0.04447 0.14726 -0.05227 14 1PX -0.26838 0.26751 0.21468 0.00587 -0.16331 15 1PY -0.24348 -0.10137 0.07835 0.12586 -0.05744 16 1PZ 0.20714 -0.11203 0.38249 0.22223 -0.18650 17 5 C 1S -0.10611 0.13966 0.01517 -0.23112 -0.28518 18 1PX -0.18739 0.33445 0.09133 0.13713 0.07215 19 1PY 0.14799 0.02664 0.02004 0.30158 -0.07162 20 1PZ 0.00210 -0.02528 -0.07181 -0.00379 0.01945 21 6 C 1S -0.18619 -0.15550 0.06298 0.17006 -0.04749 22 1PX -0.05142 0.11384 0.06046 0.31633 0.29812 23 1PY 0.35345 0.42351 -0.02579 0.10218 -0.00366 24 1PZ 0.05444 0.03669 0.01400 -0.01466 -0.05786 25 7 H 1S 0.08286 -0.04915 -0.01340 0.10236 0.30001 26 8 H 1S 0.06680 0.17827 0.02607 -0.10977 0.27472 27 9 H 1S -0.12337 0.10274 -0.37271 0.10311 -0.10877 28 10 H 1S -0.00362 -0.00045 -0.37019 -0.27767 0.26206 29 11 H 1S -0.06679 -0.17827 -0.02602 -0.10977 0.27479 30 12 H 1S -0.08287 0.04915 0.01349 0.10232 0.29996 31 13 H 1S 0.12342 -0.10278 0.37287 0.10316 -0.10893 32 14 H 1S 0.00360 0.00046 0.37030 -0.27773 0.26209 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22421 0.22950 0.23262 0.23621 1 1 C 1S -0.37790 -0.15484 0.11200 0.27868 -0.00608 2 1PX -0.07974 -0.01395 -0.09924 -0.12250 0.15768 3 1PY 0.13399 0.08561 -0.10581 0.07858 -0.15212 4 1PZ 0.01052 -0.01376 -0.01888 -0.00101 -0.00745 5 2 C 1S 0.30313 -0.04355 -0.20072 0.14017 -0.21801 6 1PX -0.20340 -0.09291 -0.01867 0.11692 0.13140 7 1PY 0.04714 0.24820 0.23503 -0.25042 0.15965 8 1PZ -0.01221 0.06662 0.01304 -0.01619 0.02877 9 3 C 1S -0.18549 -0.14362 0.24022 -0.19604 -0.32648 10 1PX -0.03048 0.02027 0.12247 -0.10595 -0.17956 11 1PY -0.01204 -0.02726 -0.14498 0.11481 -0.01892 12 1PZ -0.03906 -0.35350 0.05734 -0.02135 -0.04398 13 4 C 1S 0.18562 -0.14368 0.24015 0.19602 0.32652 14 1PX 0.03052 0.02020 0.12246 0.10597 0.17961 15 1PY -0.01204 0.02725 0.14502 0.11485 -0.01883 16 1PZ -0.03931 0.35338 -0.05726 -0.02121 -0.04381 17 5 C 1S -0.30305 -0.04381 -0.20069 -0.14017 0.21800 18 1PX 0.20345 -0.09263 -0.01865 -0.11690 -0.13149 19 1PY 0.04729 -0.24818 -0.23503 -0.25046 0.15957 20 1PZ -0.01215 -0.06661 -0.01302 -0.01620 0.02873 21 6 C 1S 0.37806 -0.15449 0.11195 -0.27870 0.00600 22 1PX 0.07959 -0.01385 -0.09922 0.12249 -0.15765 23 1PY 0.13410 -0.08546 0.10577 0.07859 -0.15219 24 1PZ 0.01052 0.01377 0.01886 -0.00100 -0.00746 25 7 H 1S 0.28620 0.13079 -0.20186 -0.26075 0.06282 26 8 H 1S -0.18400 0.25530 0.34786 -0.30942 0.26598 27 9 H 1S 0.16677 0.38829 -0.22268 0.17009 0.26703 28 10 H 1S -0.12796 -0.10985 -0.24853 -0.22121 -0.27161 29 11 H 1S 0.18382 0.25546 0.34784 0.30944 -0.26591 30 12 H 1S -0.28646 0.13053 -0.20177 0.26077 -0.06274 31 13 H 1S -0.16707 0.38822 -0.22252 -0.16995 -0.26690 32 14 H 1S 0.12797 -0.11002 -0.24849 0.22110 0.27142 31 32 V V Eigenvalues -- 0.24157 0.24176 1 1 C 1S -0.06470 -0.30153 2 1PX -0.43922 0.05450 3 1PY -0.15041 0.22851 4 1PZ -0.04803 0.03600 5 2 C 1S 0.13344 0.12257 6 1PX -0.07120 -0.26148 7 1PY 0.30223 -0.01057 8 1PZ 0.02412 -0.03589 9 3 C 1S -0.09451 0.23919 10 1PX 0.11215 0.07292 11 1PY -0.04845 -0.13441 12 1PZ 0.00110 0.04981 13 4 C 1S 0.09451 0.23912 14 1PX -0.11215 0.07291 15 1PY -0.04846 0.13444 16 1PZ 0.00110 -0.04975 17 5 C 1S -0.13341 0.12251 18 1PX 0.07113 -0.26144 19 1PY 0.30224 0.01048 20 1PZ 0.02411 0.03586 21 6 C 1S 0.06465 -0.30149 22 1PX 0.43924 0.05453 23 1PY -0.15040 -0.22845 24 1PZ -0.04800 -0.03598 25 7 H 1S -0.33688 0.32086 26 8 H 1S 0.15602 -0.08230 27 9 H 1S 0.03247 -0.19180 28 10 H 1S 0.02015 -0.19576 29 11 H 1S -0.15605 -0.08222 30 12 H 1S 0.33692 0.32081 31 13 H 1S -0.03248 -0.19168 32 14 H 1S -0.02015 -0.19574 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX -0.06271 1.04216 3 1PY -0.02539 0.03100 0.99237 4 1PZ -0.00590 0.00721 -0.00239 1.02859 5 2 C 1S 0.32143 0.44507 -0.25147 0.00887 1.11354 6 1PX -0.42641 -0.40257 0.33515 -0.09383 0.01197 7 1PY 0.27206 0.33575 -0.06072 -0.08034 -0.06107 8 1PZ -0.00978 -0.09536 -0.07998 0.93341 -0.00689 9 3 C 1S 0.00014 -0.01142 -0.00315 -0.00680 0.23056 10 1PX 0.00919 0.02707 -0.01493 0.01048 -0.43374 11 1PY -0.00282 0.01785 0.00774 -0.00040 -0.19622 12 1PZ -0.00258 0.00972 0.00805 -0.06768 -0.08579 13 4 C 1S -0.02508 -0.01516 -0.01627 0.01732 0.00130 14 1PX 0.02166 0.00153 0.02823 0.00121 0.00704 15 1PY 0.00859 0.01959 -0.01547 -0.03521 0.00398 16 1PZ -0.00873 -0.00559 -0.00469 -0.00231 0.00650 17 5 C 1S 0.00145 -0.00692 -0.00457 0.00218 -0.02367 18 1PX 0.00210 0.00874 0.01903 0.00818 -0.00798 19 1PY 0.01014 -0.00911 0.01604 0.00569 0.01734 20 1PZ 0.00254 -0.01096 0.00029 -0.00942 -0.00538 21 6 C 1S 0.26150 0.01143 0.47041 0.05196 0.00145 22 1PX 0.01149 0.08342 0.00193 0.00491 -0.00692 23 1PY -0.47041 -0.00184 -0.66743 -0.10351 0.00457 24 1PZ -0.05195 -0.00491 -0.10350 0.25516 -0.00218 25 7 H 1S 0.57199 -0.70719 -0.35422 -0.10627 -0.01908 26 8 H 1S -0.01902 -0.01910 0.00717 -0.00106 0.57189 27 9 H 1S 0.01124 0.02345 0.00254 -0.10673 0.00148 28 10 H 1S 0.00739 0.00417 0.00365 -0.00823 0.03497 29 11 H 1S 0.04852 0.00219 0.07672 0.01204 0.00971 30 12 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1.02860 25 7 H 1S 0.85856 26 8 H 1S 0.86605 27 9 H 1S 0.85621 28 10 H 1S 0.86505 29 11 H 1S 0.86605 30 12 H 1S 0.85856 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130141 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856210 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866051 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858561 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856208 0.000000 14 H 0.000000 0.865055 Mulliken charges: 1 1 C -0.166910 2 C -0.130141 3 C -0.257071 4 C -0.257079 5 C -0.130134 6 C -0.166914 7 H 0.141439 8 H 0.133948 9 H 0.143790 10 H 0.134945 11 H 0.133949 12 H 0.141439 13 H 0.143792 14 H 0.134945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025471 2 C 0.003807 3 C 0.021665 4 C 0.021659 5 C 0.003815 6 C -0.025475 APT charges: 1 1 C -0.193163 2 C -0.114421 3 C -0.292198 4 C -0.292210 5 C -0.114407 6 C -0.193180 7 H 0.161457 8 H 0.156627 9 H 0.141425 10 H 0.140288 11 H 0.156628 12 H 0.161458 13 H 0.141417 14 H 0.140281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031706 2 C 0.042206 3 C -0.010493 4 C -0.010505 5 C 0.042221 6 C -0.031722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7506 Y= 0.0000 Z= -0.0003 Tot= 0.7506 N-N= 1.329126991526D+02 E-N=-2.262899038707D+02 KE=-1.967731939987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075178 -1.083093 2 O -0.950905 -0.960644 3 O -0.947151 -0.948089 4 O -0.796335 -0.790580 5 O -0.758336 -0.750704 6 O -0.632456 -0.618363 7 O -0.606704 -0.625549 8 O -0.556691 -0.567505 9 O -0.531724 -0.461634 10 O -0.512119 -0.499126 11 O -0.486517 -0.475861 12 O -0.464938 -0.475944 13 O -0.429342 -0.414645 14 O -0.413610 -0.410164 15 O -0.411942 -0.412541 16 O -0.324092 -0.344219 17 V 0.021345 -0.265264 18 V 0.079940 -0.225141 19 V 0.146768 -0.177298 20 V 0.155000 -0.185498 21 V 0.170068 -0.184985 22 V 0.180738 -0.164224 23 V 0.201119 -0.229354 24 V 0.210962 -0.181185 25 V 0.212584 -0.222453 26 V 0.221172 -0.228060 27 V 0.224210 -0.209767 28 V 0.229497 -0.228379 29 V 0.232620 -0.218963 30 V 0.236214 -0.211580 31 V 0.241568 -0.159654 32 V 0.241756 -0.195360 Total kinetic energy from orbitals=-1.967731939987D+01 Exact polarizability: 58.336 0.000 57.141 0.000 0.102 20.319 Approx polarizability: 45.762 0.001 38.544 0.000 0.675 13.668 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 --- -2.9724 -2.6324 -0.9832 0.0093 0.1114 0.3118 Low frequencies --- 120.6302 268.3003 437.8042 Diagonal vibrational polarizability: 2.9396840 2.0010871 7.3832651 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 -- 120.6302 268.3003 437.8042 Red. masses -- 1.7163 2.1103 1.9532 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4889 0.3593 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.01 0.01 -0.12 -0.01 -0.02 0.17 2 6 -0.02 0.00 0.06 -0.01 0.00 0.18 0.02 0.01 -0.12 3 6 0.03 -0.04 -0.14 0.03 0.00 -0.05 0.00 0.01 0.00 4 6 0.03 0.04 0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.06 0.01 0.00 0.18 0.02 -0.01 0.12 6 6 -0.02 0.01 -0.08 -0.01 0.01 -0.12 -0.01 0.02 -0.17 7 1 -0.03 -0.03 0.23 0.03 0.00 -0.18 -0.04 -0.08 0.55 8 1 -0.05 -0.02 0.17 -0.04 -0.04 0.49 0.03 0.02 -0.21 9 1 0.28 -0.25 -0.22 0.29 -0.03 -0.12 -0.21 0.04 0.06 10 1 -0.12 -0.04 0.42 0.10 0.00 -0.26 0.12 -0.01 -0.18 11 1 -0.05 0.02 -0.17 0.04 -0.04 0.49 0.03 -0.02 0.21 12 1 -0.03 0.03 -0.23 -0.03 0.00 -0.18 -0.04 0.08 -0.55 13 1 0.28 0.25 0.22 -0.29 -0.03 -0.12 -0.21 -0.04 -0.06 14 1 -0.12 0.04 -0.42 -0.10 0.00 -0.26 0.12 0.01 0.18 4 5 6 A A A Frequencies -- 493.9000 550.5293 711.6753 Red. masses -- 3.7250 5.9348 1.3257 Frc consts -- 0.5354 1.0598 0.3956 IR Inten -- 7.3351 0.5010 88.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 -0.22 0.03 -0.01 -0.07 -0.05 0.02 2 6 0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 0.03 0.01 3 6 0.17 -0.17 0.06 0.19 0.05 0.04 -0.01 0.03 0.06 4 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 0.01 0.03 0.06 5 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 0.03 0.01 6 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 0.07 -0.05 0.02 7 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 -0.06 0.01 -0.26 8 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 0.08 0.07 -0.36 9 1 0.34 -0.31 -0.02 0.23 0.01 0.02 0.30 -0.19 -0.07 10 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 0.19 0.09 -0.30 11 1 0.05 0.06 -0.26 0.06 -0.36 0.12 -0.08 0.07 -0.36 12 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 0.06 0.01 -0.26 13 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 -0.30 -0.19 -0.07 14 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 -0.19 0.09 -0.30 7 8 9 A A A Frequencies -- 794.8343 824.6717 897.5979 Red. masses -- 1.4094 1.2476 3.1151 Frc consts -- 0.5246 0.4999 1.4787 IR Inten -- 37.9695 1.2233 2.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 2 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 3 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 4 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 5 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 6 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 7 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 8 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 9 1 -0.11 0.26 0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 10 1 -0.02 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 11 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 12 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 13 1 0.11 0.26 0.01 0.22 0.01 0.02 0.09 0.23 0.06 14 1 0.02 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3252 952.6950 977.7293 Red. masses -- 1.3630 1.6750 2.3256 Frc consts -- 0.7237 0.8957 1.3099 IR Inten -- 0.9300 1.0141 6.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.03 0.02 -0.12 0.03 -0.01 0.10 2 6 0.01 0.02 -0.09 0.03 0.03 0.00 0.07 0.08 -0.06 3 6 0.00 0.00 0.01 -0.07 0.06 0.06 -0.13 0.13 -0.01 4 6 0.00 0.00 0.01 -0.07 -0.06 -0.06 -0.13 -0.13 0.01 5 6 -0.01 0.02 -0.09 0.03 -0.03 0.00 0.07 -0.08 0.06 6 6 0.02 -0.01 0.08 0.03 -0.02 0.12 0.03 0.01 -0.10 7 1 0.03 0.06 -0.43 -0.02 -0.07 0.57 0.13 -0.05 -0.39 8 1 -0.03 -0.04 0.50 0.12 0.04 -0.03 0.26 0.05 0.30 9 1 -0.04 -0.17 0.00 0.21 0.00 -0.03 0.00 0.00 -0.04 10 1 -0.03 0.09 -0.04 -0.19 -0.09 0.19 -0.12 -0.25 0.17 11 1 0.03 -0.04 0.50 0.12 -0.04 0.04 0.26 -0.05 -0.30 12 1 -0.03 0.06 -0.43 -0.02 0.07 -0.57 0.13 0.05 0.39 13 1 0.04 -0.17 0.00 0.21 0.00 0.03 0.00 0.00 0.04 14 1 0.03 0.09 -0.04 -0.19 0.09 -0.19 -0.12 0.25 -0.17 13 14 15 A A A Frequencies -- 1034.1836 1045.1336 1076.0683 Red. masses -- 2.1966 1.7760 2.4802 Frc consts -- 1.3842 1.1430 1.6921 IR Inten -- 1.4640 13.8415 1.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.05 -0.02 0.01 0.12 0.18 0.04 2 6 0.02 0.03 0.13 0.06 0.11 0.01 0.00 0.11 0.02 3 6 -0.04 0.06 -0.16 -0.13 -0.03 -0.01 -0.06 -0.04 -0.01 4 6 -0.04 -0.06 0.16 0.13 -0.03 -0.01 -0.06 0.04 0.01 5 6 0.02 -0.03 -0.13 -0.06 0.11 0.01 0.00 -0.11 -0.02 6 6 0.01 0.00 0.05 -0.05 -0.02 0.01 0.12 -0.18 -0.04 7 1 0.05 -0.11 0.08 0.22 -0.35 -0.02 0.08 0.23 0.01 8 1 0.21 0.08 -0.34 0.10 0.08 0.03 -0.56 0.10 -0.08 9 1 -0.40 0.09 -0.01 -0.10 -0.08 -0.01 -0.15 -0.05 0.02 10 1 0.22 -0.14 -0.16 0.34 -0.37 -0.05 -0.09 0.08 0.01 11 1 0.21 -0.08 0.34 -0.10 0.08 0.03 -0.56 -0.10 0.08 12 1 0.05 0.11 -0.08 -0.22 -0.35 -0.02 0.08 -0.23 -0.01 13 1 -0.40 -0.09 0.01 0.10 -0.08 -0.01 -0.15 0.05 -0.02 14 1 0.22 0.14 0.16 -0.34 -0.37 -0.05 -0.09 -0.08 -0.01 16 17 18 A A A Frequencies -- 1132.1215 1147.0061 1174.0414 Red. masses -- 1.1554 1.1384 1.2082 Frc consts -- 0.8725 0.8824 0.9812 IR Inten -- 5.2857 2.0188 0.1164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 2 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 3 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 4 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 5 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 6 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 7 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 8 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 9 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 10 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 11 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 12 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 13 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 14 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 19 20 21 A A A Frequencies -- 1202.5610 1210.6489 1262.4208 Red. masses -- 1.0215 1.0492 1.1154 Frc consts -- 0.8704 0.9060 1.0473 IR Inten -- 1.1117 3.4029 16.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.03 -0.02 -0.06 0.03 -0.02 4 6 0.00 0.01 0.01 0.00 -0.03 0.02 0.06 0.03 -0.02 5 6 0.01 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.33 -0.03 0.06 -0.14 -0.01 0.01 -0.02 0.00 8 1 -0.57 -0.01 -0.05 -0.32 -0.02 -0.02 -0.04 -0.01 0.00 9 1 0.03 0.10 0.01 0.28 0.39 -0.05 0.43 -0.21 -0.16 10 1 -0.05 0.14 -0.04 0.21 -0.30 -0.02 -0.20 -0.10 0.43 11 1 0.57 -0.01 -0.05 -0.32 0.02 0.02 0.04 -0.01 0.00 12 1 -0.16 -0.33 -0.03 0.06 0.14 0.01 -0.01 -0.02 0.00 13 1 -0.03 0.10 0.01 0.28 -0.39 0.05 -0.43 -0.21 -0.16 14 1 0.05 0.14 -0.04 0.21 0.30 0.02 0.20 -0.10 0.43 22 23 24 A A A Frequencies -- 1266.2825 1301.8070 1311.5304 Red. masses -- 1.1002 2.5203 1.2960 Frc consts -- 1.0394 2.5164 1.3134 IR Inten -- 35.9341 11.1215 0.8688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 0.01 2 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 -0.01 3 6 0.05 -0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 0.01 4 6 0.05 0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 0.01 5 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.06 0.01 7 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 0.20 -0.41 -0.03 8 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 0.40 0.00 0.05 9 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 0.11 0.18 -0.01 10 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 -0.14 0.21 -0.01 11 1 0.00 0.00 0.00 -0.41 0.06 0.06 -0.40 0.00 0.05 12 1 -0.02 -0.03 0.00 0.12 0.24 0.03 -0.20 -0.41 -0.03 13 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 -0.11 0.18 -0.01 14 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 0.14 0.21 -0.01 25 26 27 A A A Frequencies -- 1353.5080 1376.3163 1755.2200 Red. masses -- 1.9354 2.4285 9.2171 Frc consts -- 2.0890 2.7104 16.7304 IR Inten -- 16.7964 1.5703 4.8033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 2 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 3 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 4 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 5 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 6 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 7 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 8 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 9 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 10 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 11 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 12 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.23 -0.04 0.02 13 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 14 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 28 29 30 A A A Frequencies -- 1776.7594 2657.2516 2675.7089 Red. masses -- 9.0380 1.0775 1.0881 Frc consts -- 16.8104 4.4827 4.5897 IR Inten -- 3.3345 1.7779 78.8690 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 4 6 -0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 5 6 0.39 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.19 0.04 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.05 0.05 -0.03 -0.15 0.06 -0.53 -0.15 0.07 -0.49 10 1 -0.08 0.09 0.07 0.32 0.21 0.20 -0.35 -0.23 -0.22 11 1 -0.05 0.19 0.04 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 -0.06 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.05 -0.03 -0.15 -0.06 0.53 0.15 0.07 -0.49 14 1 0.08 0.09 0.07 0.32 -0.21 -0.20 0.36 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0411 2738.0415 2748.4400 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6436 4.6194 4.7587 IR Inten -- 16.5894 54.9990 80.6279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 3 6 -0.03 0.03 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 4 6 0.03 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 -0.05 8 1 0.00 0.06 0.01 0.00 0.07 0.01 -0.02 0.57 0.06 9 1 0.11 -0.04 0.46 0.10 -0.04 0.42 0.00 0.00 -0.01 10 1 -0.37 -0.24 -0.27 0.40 0.26 0.29 0.04 0.03 0.03 11 1 0.00 0.06 0.00 0.00 -0.08 -0.01 0.02 0.57 0.06 12 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 -0.05 13 1 -0.11 -0.04 0.46 0.10 0.04 -0.43 0.00 0.00 -0.02 14 1 0.37 -0.24 -0.27 0.39 -0.25 -0.28 -0.04 0.02 0.03 34 35 36 A A A Frequencies -- 2751.9974 2760.0459 2769.2586 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7694 4.8205 4.8858 IR Inten -- 69.6789 92.3967 68.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 2 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 6 6 0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 7 1 -0.31 -0.15 -0.05 0.51 0.25 0.08 0.54 0.27 0.08 8 1 -0.03 0.61 0.06 -0.02 0.41 0.04 -0.01 0.34 0.04 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 10 1 -0.04 -0.02 -0.03 0.02 0.02 0.02 -0.04 -0.03 -0.03 11 1 -0.02 -0.60 -0.06 0.02 0.41 0.04 -0.01 -0.34 -0.04 12 1 -0.31 0.15 0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 14 1 -0.04 0.02 0.03 -0.02 0.02 0.02 -0.04 0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02542 360.29661 681.93045 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00137 Z 0.00000 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24397 0.24040 0.12701 Rotational constants (GHZ): 5.08341 5.00904 2.64652 Zero-point vibrational energy 300520.4 (Joules/Mol) 71.82610 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.56 386.02 629.90 710.61 792.09 (Kelvin) 1023.94 1143.59 1186.52 1291.44 1365.87 1370.71 1406.73 1487.96 1503.71 1548.22 1628.87 1650.28 1689.18 1730.21 1741.85 1816.34 1821.90 1873.01 1887.00 1947.39 1980.21 2525.37 2556.36 3823.19 3849.74 3937.99 3939.43 3954.39 3959.51 3971.09 3984.34 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085832 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.320 8.538 Vibration 1 0.609 1.932 3.090 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331163D-39 -39.479958 -90.905963 Total V=0 0.147528D+14 13.168874 30.322453 Vib (Bot) 0.111241D-51 -51.953734 -119.627894 Vib (Bot) 1 0.169383D+01 0.228871 0.526995 Vib (Bot) 2 0.720940D+00 -0.142101 -0.327199 Vib (Bot) 3 0.395549D+00 -0.402800 -0.927481 Vib (Bot) 4 0.334563D+00 -0.475522 -1.094929 Vib (Bot) 5 0.284913D+00 -0.545288 -1.255572 Vib (V=0) 0.495562D+01 0.695098 1.600522 Vib (V=0) 1 0.226609D+01 0.355277 0.818056 Vib (V=0) 2 0.137736D+01 0.139046 0.320166 Vib (V=0) 3 0.113754D+01 0.055967 0.128869 Vib (V=0) 4 0.110161D+01 0.042027 0.096771 Vib (V=0) 5 0.107548D+01 0.031602 0.072765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105725D+06 5.024176 11.568593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017882 0.000025828 0.000010796 2 6 -0.000008657 -0.000018515 -0.000026984 3 6 0.000083803 -0.000013269 0.000048347 4 6 0.000025306 0.000073625 -0.000074112 5 6 -0.000031988 -0.000013898 0.000021298 6 6 0.000017081 -0.000011714 -0.000011867 7 1 -0.000004173 -0.000014537 -0.000000889 8 1 0.000009683 0.000005472 0.000010006 9 1 -0.000025926 0.000001561 -0.000009146 10 1 -0.000005678 -0.000019853 0.000026674 11 1 0.000011189 0.000001768 -0.000006567 12 1 -0.000011073 0.000005140 0.000004293 13 1 -0.000013289 -0.000025119 0.000023808 14 1 -0.000028398 0.000003511 -0.000015658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083803 RMS 0.000027039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030628 RMS 0.000009431 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 --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03940 0.07338 0.07926 0.07928 0.09532 Eigenvalues --- 0.10344 0.10564 0.10713 0.10907 0.14474 Eigenvalues --- 0.14636 0.15895 0.24754 0.25232 0.25327 Eigenvalues --- 0.25400 0.26480 0.27524 0.27750 0.28136 Eigenvalues --- 0.34116 0.37323 0.39319 0.42065 0.67509 Eigenvalues --- 0.72977 Angle between quadratic step and forces= 68.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040023 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 0.00002 0.00000 0.00001 0.00001 2.53654 R2 2.76796 -0.00001 0.00000 -0.00006 -0.00006 2.76790 R3 2.05441 0.00001 0.00000 0.00006 0.00006 2.05447 R4 2.83793 0.00002 0.00000 0.00008 0.00008 2.83801 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R6 2.91116 0.00002 0.00000 0.00018 0.00018 2.91133 R7 2.10159 -0.00002 0.00000 -0.00011 -0.00011 2.10148 R8 2.09256 -0.00002 0.00000 -0.00007 -0.00007 2.09249 R9 2.83792 0.00002 0.00000 0.00009 0.00009 2.83801 R10 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R11 2.10166 -0.00003 0.00000 -0.00018 -0.00018 2.10148 R12 2.53656 0.00000 0.00000 -0.00002 -0.00002 2.53654 R13 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05388 R14 2.05442 0.00001 0.00000 0.00005 0.00005 2.05447 A1 2.10497 0.00000 0.00000 0.00003 0.00003 2.10500 A2 2.13639 -0.00001 0.00000 -0.00008 -0.00008 2.13631 A3 2.04182 0.00000 0.00000 0.00005 0.00005 2.04187 A4 2.12759 0.00000 0.00000 0.00008 0.00008 2.12768 A5 2.13616 0.00001 0.00000 0.00009 0.00009 2.13625 A6 2.01900 -0.00001 0.00000 -0.00018 -0.00018 2.01882 A7 1.97857 -0.00001 0.00000 0.00004 0.00004 1.97862 A8 1.88461 0.00000 0.00000 -0.00006 -0.00006 1.88455 A9 1.92592 0.00000 0.00000 -0.00015 -0.00015 1.92577 A10 1.91232 0.00000 0.00000 -0.00008 -0.00008 1.91224 A11 1.90984 -0.00001 0.00000 -0.00019 -0.00019 1.90965 A12 1.84785 0.00002 0.00000 0.00047 0.00047 1.84832 A13 1.97859 -0.00001 0.00000 0.00003 0.00003 1.97862 A14 1.90990 -0.00001 0.00000 -0.00025 -0.00025 1.90965 A15 1.91226 0.00000 0.00000 -0.00002 -0.00002 1.91224 A16 1.92596 0.00000 0.00000 -0.00020 -0.00020 1.92577 A17 1.88457 0.00000 0.00000 -0.00002 -0.00002 1.88455 A18 1.84782 0.00002 0.00000 0.00050 0.00050 1.84832 A19 2.12757 0.00001 0.00000 0.00010 0.00010 2.12768 A20 2.01901 -0.00001 0.00000 -0.00019 -0.00019 2.01882 A21 2.13617 0.00001 0.00000 0.00008 0.00008 2.13625 A22 2.10497 0.00000 0.00000 0.00003 0.00003 2.10500 A23 2.04182 0.00001 0.00000 0.00005 0.00005 2.04187 A24 2.13640 -0.00001 0.00000 -0.00008 -0.00008 2.13631 D1 0.02720 0.00000 0.00000 0.00012 0.00012 0.02732 D2 3.13576 0.00000 0.00000 -0.00016 -0.00016 3.13560 D3 -3.11698 0.00000 0.00000 0.00013 0.00013 -3.11686 D4 -0.00842 0.00000 0.00000 -0.00016 -0.00016 -0.00858 D5 0.18631 0.00000 0.00000 -0.00035 -0.00035 0.18596 D6 -2.95291 0.00000 0.00000 -0.00027 -0.00027 -2.95318 D7 -2.95283 0.00000 0.00000 -0.00035 -0.00035 -2.95318 D8 0.19114 0.00000 0.00000 -0.00028 -0.00028 0.19086 D9 -0.40904 0.00000 0.00000 0.00034 0.00034 -0.40870 D10 1.71302 -0.00001 0.00000 0.00023 0.00023 1.71324 D11 -2.55814 0.00001 0.00000 0.00068 0.00068 -2.55746 D12 2.76350 0.00000 0.00000 0.00061 0.00061 2.76410 D13 -1.39763 -0.00001 0.00000 0.00049 0.00049 -1.39714 D14 0.61440 0.00001 0.00000 0.00094 0.00094 0.61534 D15 0.57043 0.00000 0.00000 -0.00061 -0.00061 0.56983 D16 2.72847 -0.00001 0.00000 -0.00103 -0.00103 2.72744 D17 -1.53595 0.00001 0.00000 -0.00058 -0.00058 -1.53653 D18 -1.53604 0.00001 0.00000 -0.00050 -0.00050 -1.53653 D19 0.62200 0.00000 0.00000 -0.00092 -0.00092 0.62108 D20 2.64076 0.00001 0.00000 -0.00047 -0.00047 2.64029 D21 2.72835 -0.00001 0.00000 -0.00091 -0.00091 2.72744 D22 -1.39680 -0.00002 0.00000 -0.00134 -0.00134 -1.39813 D23 0.62197 0.00000 0.00000 -0.00089 -0.00089 0.62108 D24 -0.40909 0.00000 0.00000 0.00039 0.00039 -0.40870 D25 2.76359 0.00000 0.00000 0.00051 0.00051 2.76410 D26 -2.55831 0.00001 0.00000 0.00085 0.00085 -2.55746 D27 0.61437 0.00001 0.00000 0.00097 0.00097 0.61534 D28 1.71288 -0.00001 0.00000 0.00037 0.00037 1.71324 D29 -1.39762 -0.00001 0.00000 0.00049 0.00049 -1.39714 D30 0.02725 0.00000 0.00000 0.00007 0.00007 0.02732 D31 -3.11685 0.00000 0.00000 0.00000 0.00000 -3.11686 D32 3.13566 0.00000 0.00000 -0.00006 -0.00006 3.13560 D33 -0.00844 0.00000 0.00000 -0.00014 -0.00014 -0.00858 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-5.105337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4647 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1121 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1073 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5018 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1122 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.4061 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.9879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9021 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.3931 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.68 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.3639 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.9801 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.3469 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5677 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.4257 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.8741 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3648 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.429 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5646 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.3496 -DE/DX = 0.0 ! ! A17 A(5,4,13) 107.9777 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.8723 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.901 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.6806 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3933 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6058 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.9875 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.4065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5583 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.59 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4826 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 10.6746 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.1893 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -169.1848 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.9513 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.4365 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 98.1485 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -146.5706 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 158.3367 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -80.0782 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 35.2026 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 32.6834 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 156.3298 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -88.0036 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -88.0084 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 35.638 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 151.3046 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 156.3231 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -80.0305 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 35.636 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -23.4393 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 158.342 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -146.5805 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 35.2009 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 98.1407 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -80.078 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.5611 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -178.5825 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.6598 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.4838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H8|YTS15|15-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.7047357943,2.0198566011,0.0220399378|C,-0.3632 015438,1.996088485,-0.0156912531|C,0.4597507856,3.22689294,0.235658647 6|C,-0.3037036955,4.5376602261,-0.0330799926|C,-1.7713455245,4.4452505 23,0.2715189772|C,-2.4214668737,3.2709356808,0.2800332135|H,-2.3079137 85,1.1293862087,-0.1364863275|H,0.1980517103,1.0836459343,-0.199350565 4|H,0.797998928,3.2033030516,1.2948215747|H,0.1590879039,5.3591440861, 0.547529154|H,-2.2750246494,5.3909758107,0.4537487246|H,-3.4880108387, 3.1968525368,0.4772552142|H,-0.192303999,4.8209382206,-1.1027634581|H, 1.3817224862,3.2053929851,-0.3772795867||Version=EM64W-G09RevD.01|Stat 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:13:24 2017.