Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6648. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.23252 -3.90898 0.00026 C -4.85971 -3.90898 0.00026 C -4.13778 -2.68386 0.00026 C -4.85565 -1.46 0.00063 C -6.27706 -1.48937 0.00079 C -6.94857 -2.68735 0.0005 H -2.16191 -3.56965 0.00001 H -6.79325 -4.85533 0.00018 H -4.29493 -4.85331 0.00004 C -2.71605 -2.65432 0. C -4.1329 -0.23527 0.00075 H -6.8243 -0.53491 0.00087 H -8.0482 -2.71371 0.0006 H -4.65904 0.69643 0.001 H -3.06295 -0.24547 0.00058 H -2.20042 -1.71676 -0.00021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.416 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.422 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.422 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4217 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4221 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3733 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.1 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3763 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.6477 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5099 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8832 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.6069 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0959 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.7004 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2037 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2103 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.0596 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.73 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4559 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.6441 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.8999 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3516 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.0027 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.6457 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.0 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 120.0 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 120.0 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 120.0 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 120.0 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9971 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9952 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.991 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0171 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9875 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9947 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.995 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0008 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.0135 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.9865 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.9818 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0182 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9878 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.9916 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0078 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9984 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -0.0016 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.0027 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.9973 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0104 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.999 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9938 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.232515 -3.908985 0.000263 2 6 0 -4.859714 -3.908985 0.000263 3 6 0 -4.137776 -2.683864 0.000263 4 6 0 -4.855646 -1.459998 0.000633 5 6 0 -6.277062 -1.489371 0.000787 6 6 0 -6.948567 -2.687346 0.000497 7 1 0 -2.161914 -3.569653 0.000014 8 1 0 -6.793246 -4.855331 0.000183 9 1 0 -4.294925 -4.853307 0.000035 10 6 0 -2.716049 -2.654321 0.000000 11 6 0 -4.132896 -0.235272 0.000748 12 1 0 -6.824303 -0.534915 0.000869 13 1 0 -8.048204 -2.713713 0.000599 14 1 0 -4.659038 0.696433 0.001000 15 1 0 -3.062945 -0.245472 0.000583 16 1 0 -2.200416 -1.716759 -0.000212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.084721 2.719058 2.165331 3.421526 4.611076 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.866797 4.609788 3.420252 2.165375 2.719511 15 H 4.844327 4.080405 2.664773 2.165375 3.446423 16 H 4.589518 3.446407 2.165331 2.667616 4.082983 6 7 8 9 10 6 C 0.000000 7 H 4.867291 0.000000 8 H 2.173542 4.806476 0.000000 9 H 3.425376 2.489479 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.873354 5.331267 4.620877 2.803436 12 H 2.156015 5.563049 4.320528 5.004624 4.622730 13 H 1.099953 5.948198 2.482226 4.320297 5.332486 14 H 4.085573 4.943190 5.947851 5.561672 3.873340 15 H 4.589206 3.444131 5.930088 4.769687 2.433699 16 H 4.846337 1.853294 5.562798 3.771591 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.490902 4.807863 0.000000 15 H 1.070000 3.772478 5.562825 1.853294 0.000000 16 H 2.435012 4.772535 5.932162 3.445043 1.705474 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862805 -0.709541 0.000033 2 6 0 0.677578 -1.402230 -0.000130 3 6 0 -0.563890 -0.708781 0.000003 4 6 0 -0.561647 0.710085 -0.000063 5 6 0 0.680374 1.401945 -0.000053 6 6 0 1.864603 0.706485 0.000103 7 1 0 -1.822827 -2.470522 -0.000142 8 1 0 2.824429 -1.243648 0.000011 9 1 0 0.666446 -2.502506 -0.000139 10 6 0 -1.806266 -1.400651 0.000102 11 6 0 -1.803617 1.402784 -0.000045 12 1 0 0.671242 2.502116 0.000101 13 1 0 2.827295 1.238577 0.000127 14 1 0 -1.819485 2.472666 -0.000067 15 1 0 -2.722228 0.854100 -0.000009 16 1 0 -2.724521 -0.851372 0.000419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4158620 2.3097230 1.3779719 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.520192006011 -1.340837576191 0.000062908291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.280436794752 -2.649830754241 -0.000246286965 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 -1.065598408619 -1.339401078975 0.000005112804 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 -1.061358320919 1.341866877213 -0.000118822972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.285721085424 2.649292792885 -0.000099621934 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 3.523589472269 1.335063425838 0.000194813232 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 -3.444644329267 -4.668610907201 -0.000268397788 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 5.337396880553 -2.350153806816 0.000020583646 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.259400953775 -4.729050648743 -0.000261748468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.413347319354 -2.646846224792 0.000191879310 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 C11 Shell 11 SP 6 bf 32 - 35 -3.408341677104 2.650877889651 -0.000085058072 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 H12 Shell 12 S 6 bf 36 - 36 1.268464000858 4.728314104551 0.000191211805 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 37 - 37 5.342813036845 2.340570971143 0.000240821719 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 38 - 38 -3.438329185752 4.672662483674 -0.000127521164 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 H15 Shell 15 S 6 bf 39 - 39 -5.144264743077 1.614015655198 -0.000017193517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.148598408693 -1.608859960127 0.000792701602 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4085541013 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.109356737992 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.43D-02 Max=7.19D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=2.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.03D-04 Max=3.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.25D-05 Max=6.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.40D-05 Max=9.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.62D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.25D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 32 RMS=1.03D-07 Max=7.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10105 -1.00847 -0.97560 -0.87725 -0.84814 Alpha occ. eigenvalues -- -0.76857 -0.71625 -0.62649 -0.60739 -0.57371 Alpha occ. eigenvalues -- -0.52151 -0.51889 -0.50063 -0.49650 -0.49453 Alpha occ. eigenvalues -- -0.44314 -0.43370 -0.38934 -0.38599 -0.29824 Alpha virt. eigenvalues -- -0.04124 0.03463 0.03556 0.09893 0.15114 Alpha virt. eigenvalues -- 0.15132 0.17452 0.17860 0.18458 0.18827 Alpha virt. eigenvalues -- 0.19068 0.20747 0.21310 0.21856 0.22130 Alpha virt. eigenvalues -- 0.22224 0.22626 0.22951 0.23432 0.24639 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10105 -1.00847 -0.97560 -0.87725 -0.84814 1 1 C 1S 0.32995 0.37174 -0.19169 -0.26583 0.29616 2 1PX -0.11831 -0.02175 0.09177 0.05773 0.17445 3 1PY 0.05793 0.07240 0.13651 0.18091 0.12600 4 1PZ -0.00001 -0.00001 0.00001 0.00002 0.00001 5 2 C 1S 0.34845 0.12351 -0.41944 -0.22721 -0.19249 6 1PX -0.01309 0.17803 0.03532 -0.20166 0.15600 7 1PY 0.13190 0.04585 -0.00575 -0.01112 -0.01972 8 1PZ 0.00002 0.00001 -0.00002 -0.00001 0.00000 9 3 C 1S 0.40481 -0.30361 -0.28745 0.16300 -0.16210 10 1PX 0.07389 0.18150 -0.03839 -0.15902 -0.24259 11 1PY 0.06840 -0.04650 0.20357 -0.11275 -0.05526 12 1PZ -0.00001 0.00000 0.00000 0.00001 0.00003 13 4 C 1S 0.40495 -0.30358 0.28747 -0.16303 -0.16202 14 1PX 0.07358 0.18181 0.03901 0.15889 -0.24248 15 1PY -0.06853 0.04608 0.20349 -0.11236 0.05588 16 1PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 17 5 C 1S 0.34816 0.12314 0.41966 0.22751 -0.19250 18 1PX -0.01348 0.17772 -0.03536 0.20163 0.15574 19 1PY -0.13189 -0.04615 -0.00592 -0.01143 0.01948 20 1PZ 0.00001 0.00001 0.00002 0.00002 0.00000 21 6 C 1S 0.32968 0.37142 0.19193 0.26633 0.29606 22 1PX -0.11836 -0.02185 -0.09149 -0.05726 0.17409 23 1PY -0.05782 -0.07256 0.13653 0.18086 -0.12648 24 1PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 25 7 H 1S 0.05345 -0.11254 -0.12252 0.18788 0.14269 26 8 H 1S 0.09178 0.14140 -0.07983 -0.13810 0.18455 27 9 H 1S 0.10076 0.03032 -0.18795 -0.09221 -0.07290 28 10 C 1S 0.16063 -0.32786 -0.24930 0.38752 0.31203 29 1PX 0.07860 -0.05976 -0.09942 0.04732 -0.10178 30 1PY 0.05567 -0.08684 0.00624 -0.01036 0.01230 31 1PZ -0.00001 0.00000 0.00001 -0.00001 0.00001 32 11 C 1S 0.16082 -0.32821 0.24887 -0.38697 0.31260 33 1PX 0.07859 -0.05972 0.09942 -0.04739 -0.10178 34 1PY -0.05582 0.08692 0.00625 -0.01029 -0.01206 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 12 H 1S 0.10065 0.03018 0.18795 0.09243 -0.07291 37 13 H 1S 0.09168 0.14125 0.07991 0.13835 0.18445 38 14 H 1S 0.05349 -0.11268 0.12234 -0.18759 0.14306 39 15 H 1S 0.06634 -0.16633 0.06810 -0.14474 0.21986 40 16 H 1S 0.06623 -0.16614 -0.06837 0.14510 0.21962 6 7 8 9 10 O O O O O Eigenvalues -- -0.76857 -0.71625 -0.62649 -0.60739 -0.57371 1 1 C 1S -0.08513 -0.24843 0.03913 -0.02079 -0.18456 2 1PX -0.11346 -0.08084 0.36199 -0.07058 -0.13816 3 1PY -0.20236 0.15953 -0.10907 -0.30992 0.08275 4 1PZ -0.00002 0.00001 0.00002 -0.00004 -0.00002 5 2 C 1S 0.29522 0.13441 0.00451 0.08176 0.16823 6 1PX 0.03186 -0.29127 -0.09844 0.26299 0.01671 7 1PY -0.20290 -0.00485 -0.26533 -0.12939 -0.27148 8 1PZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 9 3 C 1S -0.20633 0.19098 0.12090 -0.02023 -0.22535 10 1PX 0.04181 0.16183 -0.14369 -0.14920 0.11713 11 1PY -0.31703 -0.11976 -0.09380 0.24120 0.09641 12 1PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00005 13 4 C 1S -0.20553 -0.19175 0.12085 -0.02062 0.22524 14 1PX 0.04302 -0.16183 -0.14372 -0.14945 -0.11686 15 1PY 0.31748 -0.11886 0.09416 -0.24092 0.09583 16 1PZ -0.00001 0.00000 0.00000 0.00004 -0.00003 17 5 C 1S 0.29566 -0.13335 0.00467 0.08225 -0.16821 18 1PX 0.03103 0.29154 -0.09811 0.26317 -0.01675 19 1PY 0.20281 -0.00447 0.26552 0.12973 -0.27136 20 1PZ 0.00002 0.00002 0.00000 0.00004 -0.00003 21 6 C 1S -0.08620 0.24841 0.03900 -0.02108 0.18449 22 1PX -0.11316 0.08091 0.36208 -0.06991 0.13859 23 1PY 0.20190 0.16025 0.10808 0.30998 0.08380 24 1PZ -0.00001 0.00000 0.00003 0.00000 0.00000 25 7 H 1S 0.18073 -0.17695 -0.06232 -0.23291 0.16820 26 8 H 1S -0.03831 -0.20316 0.26235 0.04834 -0.20686 27 9 H 1S 0.25383 0.06480 0.17490 0.11675 0.27803 28 10 C 1S 0.18012 -0.27591 -0.07628 -0.06342 0.02848 29 1PX -0.05744 0.18163 0.28100 -0.14382 -0.25402 30 1PY -0.15487 0.06266 0.03366 0.31653 -0.20610 31 1PZ 0.00000 -0.00002 -0.00005 0.00008 -0.00001 32 11 C 1S 0.17967 0.27620 -0.07636 -0.06358 -0.02838 33 1PX -0.05693 -0.18172 0.28108 -0.14414 0.25333 34 1PY 0.15501 0.06335 -0.03404 -0.31642 -0.20603 35 1PZ 0.00000 0.00000 -0.00001 0.00002 -0.00002 36 12 H 1S 0.25403 -0.06377 0.17498 0.11757 -0.27797 37 13 H 1S -0.03905 0.20330 0.26214 0.04819 0.20746 38 14 H 1S 0.18056 0.17746 -0.06250 -0.23298 -0.16797 39 15 H 1S 0.08002 0.19040 -0.20538 0.17256 -0.08850 40 16 H 1S 0.08043 -0.19039 -0.20534 0.17253 0.08880 11 12 13 14 15 O O O O O Eigenvalues -- -0.52151 -0.51889 -0.50063 -0.49650 -0.49453 1 1 C 1S 0.02143 0.05128 0.01780 -0.04559 0.00015 2 1PX -0.29550 -0.29863 -0.01701 -0.12838 0.00054 3 1PY 0.02750 0.03712 0.37981 0.01331 -0.00048 4 1PZ 0.00001 0.00000 0.00041 0.00139 0.36298 5 2 C 1S 0.07094 -0.02809 0.06059 0.06151 -0.00033 6 1PX 0.03303 0.25172 -0.18819 0.09180 -0.00020 7 1PY 0.43818 0.03666 -0.12342 -0.05981 0.00028 8 1PZ 0.00006 0.00003 0.00039 0.00146 0.37295 9 3 C 1S 0.01488 -0.02632 -0.05604 0.02454 -0.00004 10 1PX 0.21011 -0.34176 -0.02622 -0.12590 0.00058 11 1PY 0.02840 -0.12801 -0.25795 0.03068 0.00015 12 1PZ 0.00002 0.00005 0.00046 0.00172 0.41971 13 4 C 1S -0.01503 -0.02617 -0.05593 -0.02372 0.00017 14 1PX -0.21189 -0.34023 -0.02519 0.12641 -0.00044 15 1PY 0.02832 0.12864 0.25862 0.02862 -0.00037 16 1PZ 0.00003 0.00003 0.00042 0.00165 0.41980 17 5 C 1S -0.07126 -0.02784 0.05927 -0.06206 0.00015 18 1PX -0.03047 0.25159 -0.18933 -0.09046 0.00051 19 1PY 0.43803 -0.03985 0.12407 -0.06141 0.00004 20 1PZ 0.00005 0.00004 0.00037 0.00142 0.37281 21 6 C 1S -0.02115 0.05169 0.01853 0.04535 -0.00017 22 1PX 0.29396 -0.29998 -0.01498 0.12892 -0.00052 23 1PY 0.02710 -0.03639 -0.37942 0.01740 0.00033 24 1PZ 0.00006 -0.00001 0.00037 0.00140 0.36280 25 7 H 1S 0.06357 -0.01925 -0.25793 -0.31009 0.00150 26 8 H 1S -0.18875 -0.18066 -0.14141 -0.11704 0.00062 27 9 H 1S -0.28101 -0.04551 0.12081 0.06752 -0.00035 28 10 C 1S 0.02591 0.03080 -0.03387 0.06567 -0.00024 29 1PX -0.18581 0.35214 -0.03600 -0.16676 0.00072 30 1PY -0.07420 0.03603 0.32664 0.47450 -0.00227 31 1PZ 0.00004 -0.00006 0.00034 0.00108 0.23034 32 11 C 1S -0.02552 0.03088 -0.03437 -0.06546 0.00030 33 1PX 0.18781 0.35135 -0.03404 0.16742 -0.00062 34 1PY -0.07284 -0.03584 -0.32279 0.47689 -0.00153 35 1PZ 0.00001 0.00000 0.00024 0.00090 0.23040 36 12 H 1S 0.28069 -0.04738 0.12043 -0.06918 0.00011 37 13 H 1S 0.18795 -0.18121 -0.13898 0.11887 -0.00032 38 14 H 1S -0.06238 -0.01894 -0.25546 0.31206 -0.00096 39 15 H 1S -0.09628 -0.21468 0.14811 -0.27278 0.00092 40 16 H 1S 0.09442 -0.21506 0.15070 0.27164 -0.00122 16 17 18 19 20 O O O O O Eigenvalues -- -0.44314 -0.43370 -0.38934 -0.38599 -0.29824 1 1 C 1S 0.01824 0.00698 0.00002 -0.00001 0.00001 2 1PX 0.30981 -0.03718 -0.00004 0.00002 -0.00003 3 1PY 0.00779 0.30638 -0.00008 -0.00002 -0.00002 4 1PZ 0.00001 0.00004 0.46076 -0.26597 0.28683 5 2 C 1S 0.01056 -0.01202 0.00000 0.00004 -0.00001 6 1PX -0.33568 0.07213 -0.00001 -0.00002 -0.00003 7 1PY 0.01849 -0.31802 0.00002 0.00009 -0.00002 8 1PZ -0.00002 -0.00008 0.19088 -0.46797 0.33038 9 3 C 1S 0.03276 0.01094 -0.00001 -0.00001 0.00000 10 1PX 0.29194 -0.06818 -0.00004 -0.00003 -0.00001 11 1PY -0.01156 0.37495 -0.00004 -0.00007 0.00000 12 1PZ -0.00003 -0.00010 -0.37847 -0.33572 -0.22620 13 4 C 1S -0.03287 0.01151 -0.00001 -0.00002 -0.00001 14 1PX -0.29334 -0.06267 0.00001 0.00003 0.00000 15 1PY -0.01766 -0.37450 0.00003 0.00009 0.00002 16 1PZ 0.00000 0.00004 -0.38341 0.32992 0.22639 17 5 C 1S -0.01057 -0.01165 -0.00001 -0.00003 0.00003 18 1PX 0.33700 0.06607 -0.00002 -0.00006 0.00003 19 1PY 0.02406 0.31663 -0.00004 -0.00007 0.00000 20 1PZ 0.00002 0.00011 0.18328 0.47105 -0.33057 21 6 C 1S -0.01798 0.00749 0.00002 0.00001 -0.00002 22 1PX -0.31076 -0.03223 -0.00005 -0.00002 0.00003 23 1PY 0.00222 -0.30643 0.00004 0.00003 0.00000 24 1PZ -0.00004 0.00008 0.45635 0.27307 -0.28733 25 7 H 1S -0.04265 0.13985 -0.00005 -0.00004 -0.00001 26 8 H 1S 0.23751 -0.15200 0.00001 0.00003 -0.00001 27 9 H 1S -0.00691 0.26953 -0.00003 -0.00005 0.00000 28 10 C 1S -0.03062 -0.02896 0.00001 0.00001 0.00000 29 1PX -0.32168 -0.05517 -0.00008 -0.00005 -0.00011 30 1PY 0.03878 -0.17693 0.00013 0.00012 0.00011 31 1PZ 0.00009 -0.00013 -0.32877 -0.31270 -0.50707 32 11 C 1S 0.03013 -0.02984 -0.00001 0.00000 0.00000 33 1PX 0.32069 -0.06094 0.00000 0.00002 0.00003 34 1PY 0.04154 0.17729 0.00001 0.00000 0.00002 35 1PZ -0.00001 0.00001 -0.33330 0.30737 0.50715 36 12 H 1S 0.01216 0.26874 -0.00002 -0.00004 -0.00002 37 13 H 1S -0.24063 -0.14750 0.00001 0.00001 0.00001 38 14 H 1S 0.04497 0.13967 0.00000 -0.00001 0.00000 39 15 H 1S -0.19509 -0.06471 -0.00001 0.00000 -0.00001 40 16 H 1S 0.19404 -0.06777 0.00004 0.00003 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.04124 0.03463 0.03556 0.09893 0.15114 1 1 C 1S 0.00001 0.00001 0.00003 0.00000 -0.06114 2 1PX -0.00002 0.00000 -0.00004 0.00000 0.17347 3 1PY -0.00003 0.00001 -0.00004 -0.00001 -0.07368 4 1PZ 0.30237 -0.24394 0.48093 0.34742 0.00001 5 2 C 1S 0.00001 -0.00004 0.00001 0.00003 -0.11967 6 1PX 0.00002 0.00000 -0.00001 0.00001 0.38362 7 1PY 0.00002 -0.00004 0.00001 0.00003 -0.14968 8 1PZ -0.33988 0.45253 -0.21804 -0.35844 -0.00001 9 3 C 1S -0.00001 -0.00001 -0.00002 0.00000 0.04752 10 1PX -0.00003 -0.00002 -0.00005 0.00005 0.39908 11 1PY 0.00001 -0.00003 0.00000 0.00002 -0.20705 12 1PZ -0.22872 -0.36605 -0.36662 0.44273 -0.00004 13 4 C 1S 0.00001 0.00003 0.00001 0.00001 0.05806 14 1PX -0.00001 0.00000 0.00001 0.00002 0.37020 15 1PY -0.00003 -0.00003 0.00000 0.00002 -0.11901 16 1PZ -0.22891 -0.34451 0.38684 -0.44264 0.00002 17 5 C 1S 0.00002 -0.00004 0.00000 -0.00004 -0.05295 18 1PX 0.00003 -0.00003 0.00000 0.00000 0.33773 19 1PY 0.00002 -0.00002 -0.00002 -0.00002 -0.01286 20 1PZ -0.33999 0.46448 0.19122 0.35828 0.00001 21 6 C 1S 0.00001 0.00000 -0.00003 -0.00002 -0.02081 22 1PX -0.00002 0.00001 0.00004 0.00002 0.20409 23 1PY 0.00000 0.00000 0.00000 0.00001 -0.15699 24 1PZ 0.30290 -0.27135 -0.46589 -0.34723 0.00003 25 7 H 1S -0.00001 -0.00002 -0.00002 0.00002 -0.05819 26 8 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.19350 27 9 H 1S -0.00001 0.00001 -0.00002 0.00000 -0.06836 28 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.07827 29 1PX 0.00011 0.00006 0.00006 -0.00003 0.19258 30 1PY -0.00010 -0.00007 -0.00006 0.00007 0.02565 31 1PZ 0.49017 0.31973 0.29404 -0.23453 -0.00005 32 11 C 1S 0.00001 -0.00001 0.00000 0.00000 0.12710 33 1PX 0.00001 0.00000 -0.00002 0.00001 0.26903 34 1PY 0.00001 0.00001 0.00000 0.00001 -0.11319 35 1PZ 0.49065 0.30239 -0.31149 0.23440 -0.00002 36 12 H 1S -0.00001 0.00003 0.00000 0.00003 0.08512 37 13 H 1S -0.00001 0.00000 0.00002 0.00001 -0.12022 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.01779 39 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.07976 40 16 H 1S 0.00001 0.00002 0.00001 -0.00002 0.12254 26 27 28 29 30 V V V V V Eigenvalues -- 0.15132 0.17452 0.17860 0.18458 0.18827 1 1 C 1S 0.03954 0.20681 -0.00002 0.18151 -0.25429 2 1PX 0.11185 0.01965 0.18146 -0.09419 0.13467 3 1PY 0.32347 0.45693 0.18298 -0.11111 -0.05015 4 1PZ 0.00002 0.00004 0.00004 -0.00001 0.00002 5 2 C 1S 0.05656 0.04749 -0.15092 -0.19030 0.15767 6 1PX 0.07367 0.03686 0.43196 0.05516 0.15442 7 1PY 0.19032 0.06933 -0.03133 -0.27761 0.00124 8 1PZ 0.00005 0.00000 -0.00001 -0.00005 0.00002 9 3 C 1S 0.03103 -0.26600 0.35528 0.32569 -0.28031 10 1PX 0.10630 -0.04811 0.25903 -0.02289 0.32551 11 1PY 0.41411 -0.37489 -0.03338 -0.23571 0.00403 12 1PZ -0.00005 0.00003 -0.00004 0.00001 -0.00002 13 4 C 1S 0.00883 0.26402 -0.35071 0.33694 0.27222 14 1PX 0.18349 0.04696 -0.25819 -0.02466 -0.32003 15 1PY 0.44719 -0.37643 -0.02957 0.23458 -0.00132 16 1PZ 0.00000 0.00002 0.00000 0.00000 0.00002 17 5 C 1S -0.12126 -0.04796 0.14765 -0.19557 -0.16202 18 1PX 0.19803 -0.03909 -0.43098 0.05888 -0.15997 19 1PY 0.24140 0.06847 -0.02634 0.27799 -0.00004 20 1PZ 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 21 6 C 1S -0.07041 -0.20735 0.00286 0.18489 0.25253 22 1PX 0.03119 -0.02078 -0.18256 -0.09387 -0.14315 23 1PY 0.29227 0.45681 0.18517 0.10998 -0.05051 24 1PZ 0.00001 0.00001 -0.00003 -0.00002 -0.00003 25 7 H 1S 0.09317 -0.12591 0.02419 -0.07793 -0.01822 26 8 H 1S 0.03850 0.04761 -0.08497 -0.12058 0.07027 27 9 H 1S 0.20769 0.04055 0.11109 -0.13411 -0.13619 28 10 C 1S 0.10380 0.03155 -0.06746 -0.18095 0.20108 29 1PX 0.18911 0.00995 -0.03470 -0.18115 0.31653 30 1PY 0.14250 -0.06480 -0.03395 -0.20813 0.14170 31 1PZ 0.00003 -0.00004 0.00000 -0.00003 -0.00004 32 11 C 1S -0.02700 -0.03058 0.06507 -0.18576 -0.19643 33 1PX -0.01555 -0.00926 0.03272 -0.18718 -0.30766 34 1PY 0.09055 -0.06578 -0.03124 0.21085 0.13678 35 1PZ -0.00001 0.00000 0.00000 0.00000 0.00000 36 12 H 1S -0.20129 -0.03908 -0.11288 -0.12985 0.14135 37 13 H 1S -0.15662 -0.04494 0.08299 -0.12311 -0.06100 38 14 H 1S -0.10814 0.12609 -0.02528 -0.07651 0.01960 39 15 H 1S 0.09501 -0.03149 -0.06541 0.11124 -0.05293 40 16 H 1S -0.01873 0.03077 0.06738 0.11126 0.05379 31 32 33 34 35 V V V V V Eigenvalues -- 0.19068 0.20747 0.21310 0.21856 0.22130 1 1 C 1S -0.04299 -0.39337 -0.12336 -0.01585 -0.30642 2 1PX 0.39014 -0.01250 0.01688 0.06878 -0.09658 3 1PY 0.03435 0.07943 0.05801 0.01202 0.25028 4 1PZ 0.00002 0.00003 0.00002 0.00000 0.00002 5 2 C 1S 0.30305 0.22060 -0.19242 0.14658 0.17687 6 1PX 0.15700 0.17609 0.14859 -0.05222 0.21359 7 1PY 0.13268 0.09078 0.34723 0.04142 -0.10311 8 1PZ 0.00004 0.00003 0.00000 0.00001 0.00001 9 3 C 1S 0.06479 0.09956 0.12831 -0.07634 0.08346 10 1PX -0.20140 -0.23115 -0.08225 -0.13223 -0.02090 11 1PY -0.05559 -0.05441 -0.13487 0.06812 -0.04696 12 1PZ 0.00001 0.00000 0.00000 0.00003 0.00000 13 4 C 1S 0.07278 -0.09990 0.12793 -0.07620 0.08342 14 1PX -0.21057 0.23145 -0.08193 -0.13247 -0.02504 15 1PY 0.05413 -0.05517 0.13462 -0.06831 0.04515 16 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 17 5 C 1S 0.29965 -0.22016 -0.19270 0.14633 0.18485 18 1PX 0.15254 -0.17651 0.14725 -0.05250 0.21350 19 1PY -0.13336 0.09158 -0.34719 -0.04191 0.10507 20 1PZ 0.00004 -0.00003 -0.00004 0.00001 0.00004 21 6 C 1S -0.03847 0.39492 -0.12172 -0.01581 -0.30152 22 1PX 0.38663 0.01418 0.01725 0.06901 -0.08635 23 1PY -0.03432 0.08063 -0.05820 -0.01161 -0.25102 24 1PZ 0.00003 -0.00004 0.00002 0.00000 0.00001 25 7 H 1S -0.01039 -0.03218 -0.06806 0.08730 -0.16633 26 8 H 1S -0.29386 0.34514 0.09192 -0.03318 0.37734 27 9 H 1S -0.10703 -0.08500 0.45303 -0.07656 -0.20842 28 10 C 1S -0.03430 -0.06657 -0.10361 -0.30330 0.04097 29 1PX -0.21197 -0.19002 -0.07459 0.30147 -0.04240 30 1PY -0.04611 -0.09426 -0.13816 -0.15291 -0.15301 31 1PZ 0.00004 0.00003 -0.00002 -0.00009 -0.00003 32 11 C 1S -0.03975 0.06695 -0.10332 -0.30351 0.04064 33 1PX -0.22053 0.18989 -0.07415 0.30148 -0.04537 34 1PY 0.04938 -0.09529 0.13805 0.15243 0.15110 35 1PZ 0.00001 -0.00001 -0.00001 -0.00001 0.00000 36 12 H 1S -0.10383 0.08429 0.45303 -0.07589 -0.21591 37 13 H 1S -0.29501 -0.34803 0.09042 -0.03363 0.36651 38 14 H 1S -0.00906 0.03283 -0.06809 0.08770 -0.16389 39 15 H 1S -0.12463 0.07568 0.08368 0.46916 0.01328 40 16 H 1S -0.12264 -0.07648 0.08366 0.46917 0.01706 36 37 38 39 40 V V V V V Eigenvalues -- 0.22224 0.22626 0.22951 0.23432 0.24639 1 1 C 1S -0.11848 -0.09479 -0.09115 -0.05752 -0.02620 2 1PX -0.31323 0.32025 -0.03732 0.01677 0.07879 3 1PY -0.09707 -0.20747 0.07544 -0.05842 -0.00881 4 1PZ -0.00001 0.00001 0.00001 0.00000 0.00000 5 2 C 1S -0.31101 0.03492 -0.00935 -0.06661 0.09259 6 1PX -0.02989 0.02882 0.11965 0.03064 -0.01514 7 1PY 0.14653 0.34860 -0.03049 0.12899 0.05898 8 1PZ -0.00003 0.00003 0.00000 0.00000 0.00001 9 3 C 1S -0.03127 -0.08569 0.09681 -0.10804 -0.01407 10 1PX 0.13310 -0.12815 0.00621 -0.00133 -0.15730 11 1PY -0.07277 -0.06060 -0.11548 -0.23300 0.01243 12 1PZ 0.00001 0.00002 -0.00002 -0.00001 0.00002 13 4 C 1S 0.02869 0.08639 0.09659 0.10855 0.01435 14 1PX -0.13261 0.12752 0.00600 0.00037 0.15728 15 1PY -0.07399 -0.06042 0.11622 -0.23251 0.01235 16 1PZ -0.00001 0.00000 0.00000 0.00001 -0.00001 17 5 C 1S 0.30592 -0.03356 -0.00986 0.06706 -0.09251 18 1PX 0.02362 -0.02681 0.11955 -0.03003 0.01549 19 1PY 0.14406 0.34913 0.02969 0.12932 0.05913 20 1PZ 0.00005 0.00001 0.00001 0.00001 0.00000 21 6 C 1S 0.12750 0.09289 -0.09113 0.05713 0.02602 22 1PX 0.31521 -0.32094 -0.03758 -0.01691 -0.07879 23 1PY -0.09045 -0.20822 -0.07502 -0.05871 -0.00876 24 1PZ 0.00000 -0.00003 0.00000 -0.00001 -0.00001 25 7 H 1S -0.10779 -0.17580 0.49026 0.44256 0.14223 26 8 H 1S 0.26745 -0.25111 0.11279 0.00208 -0.03602 27 9 H 1S 0.33617 0.27078 -0.03157 0.13185 -0.02206 28 10 C 1S 0.02387 0.07737 -0.26848 -0.17136 -0.33956 29 1PX 0.11500 -0.05136 -0.09322 -0.09045 0.23231 30 1PY -0.07938 -0.12322 0.32881 0.37434 -0.09768 31 1PZ -0.00005 -0.00002 0.00010 0.00010 -0.00008 32 11 C 1S -0.02511 -0.07757 -0.26960 0.16982 0.33924 33 1PX -0.11373 0.05110 -0.09372 0.09016 -0.23242 34 1PY -0.08387 -0.12196 -0.33030 0.37314 -0.09764 35 1PZ 0.00001 0.00000 0.00001 -0.00001 0.00000 36 12 H 1S -0.33075 -0.27208 -0.03079 -0.13248 0.02187 37 13 H 1S -0.27798 0.25309 0.11272 -0.00171 0.03614 38 14 H 1S 0.11271 0.17476 0.49236 -0.44043 -0.14189 39 15 H 1S -0.13537 0.05074 -0.04160 0.12531 -0.50487 40 16 H 1S 0.13498 -0.05016 -0.04145 -0.12527 0.50500 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10608 2 1PX 0.06354 1.04363 3 1PY -0.03098 -0.03762 0.99505 4 1PZ 0.00001 -0.00001 -0.00001 0.99414 5 2 C 1S 0.30410 -0.43725 -0.24510 -0.00010 1.11008 6 1PX 0.42522 -0.44056 -0.32540 -0.00010 -0.00473 7 1PY 0.25919 -0.32060 -0.07804 -0.00010 -0.06946 8 1PZ 0.00007 -0.00011 -0.00010 0.88511 -0.00003 9 3 C 1S -0.00229 0.01753 0.00006 0.00001 0.28832 10 1PX -0.00233 0.01272 0.00931 0.00002 0.41425 11 1PY 0.00119 -0.02086 0.00555 0.00000 -0.23595 12 1PZ 0.00000 -0.00002 0.00000 0.00475 -0.00007 13 4 C 1S -0.02473 0.01188 -0.01203 0.00000 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0.00249 0.00000 0.03069 34 1PY -0.00540 0.00225 -0.00188 0.00000 -0.01833 35 1PZ 0.00000 0.00000 0.00000 -0.01244 0.00001 36 12 H 1S 0.04628 -0.00221 0.06863 0.00000 0.00849 37 13 H 1S -0.01901 0.00202 -0.02228 -0.00001 0.04260 38 14 H 1S -0.00160 0.00156 0.00095 0.00000 -0.00665 39 15 H 1S -0.00164 0.00056 -0.00189 0.00000 0.00440 40 16 H 1S -0.00706 0.01041 0.00448 0.00000 0.04742 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00039 1.07143 8 1PZ 0.00000 0.00000 1.00735 9 3 C 1S -0.42878 0.24659 0.00004 1.08445 10 1PX -0.46671 0.31718 0.00006 0.00020 0.95189 11 1PY 0.32438 -0.08246 -0.00002 0.00238 -0.00008 12 1PZ 0.00008 -0.00005 0.33333 0.00001 0.00000 13 4 C 1S 0.01457 -0.01711 0.00000 0.29056 0.00269 14 1PX 0.00392 0.01363 -0.00001 0.00159 0.10101 15 1PY -0.02488 0.02130 0.00000 -0.48514 -0.00108 16 1PZ 0.00000 -0.00001 0.00757 0.00002 0.00002 17 5 C 1S -0.00122 -0.01495 0.00002 -0.00819 -0.00173 18 1PX -0.01970 -0.00011 0.00003 0.01464 0.00393 19 1PY 0.00014 0.00832 0.00001 0.01719 -0.01354 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0.02402 31 1PZ 0.00001 0.88157 0.00000 0.00000 0.00001 32 11 C 1S -0.01404 0.00001 0.29252 -0.41614 0.23640 33 1PX -0.01964 -0.00001 0.43594 -0.46622 0.32878 34 1PY 0.02384 0.00000 -0.24423 0.31731 -0.07816 35 1PZ 0.00000 0.00988 -0.00003 0.00002 0.00004 36 12 H 1S 0.06215 0.00000 -0.01375 -0.02387 -0.00363 37 13 H 1S 0.00151 0.00000 0.04862 0.05857 0.03320 38 14 H 1S 0.06000 0.00000 -0.00966 0.01962 0.00210 39 15 H 1S -0.01869 0.00000 -0.01088 0.00840 -0.01717 40 16 H 1S 0.01719 0.00001 -0.01570 0.00091 0.01870 16 17 18 19 20 16 1PZ 0.96668 17 5 C 1S -0.00002 1.11010 18 1PX -0.00001 -0.00445 0.97848 19 1PY 0.00000 0.06958 -0.00028 1.07130 20 1PZ 0.33361 -0.00003 -0.00001 0.00000 1.00748 21 6 C 1S 0.00000 0.30385 0.42468 -0.25988 0.00008 22 1PX -0.00001 -0.43655 -0.43953 0.32123 -0.00013 23 1PY 0.00000 0.24602 0.32633 -0.07952 0.00003 24 1PZ 0.00476 -0.00010 -0.00013 0.00000 0.88502 25 7 H 1S 0.00001 -0.00662 0.00943 0.00691 0.00000 26 8 H 1S 0.00000 0.04261 0.05060 -0.03206 0.00002 27 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10 C 1S 0.00440 -0.00209 0.00020 0.00000 0.57146 29 1PX 0.00715 -0.00202 -0.00249 0.00000 -0.00675 30 1PY 0.00539 -0.00225 -0.00188 0.00001 -0.80195 31 1PZ 0.00000 0.00000 0.00000 -0.01232 -0.00015 32 11 C 1S 0.02477 -0.03253 0.01693 -0.00001 0.01365 33 1PX 0.03098 -0.03838 0.02299 -0.00002 -0.00863 34 1PY -0.01121 0.01697 -0.00856 0.00000 -0.00952 35 1PZ -0.00002 0.00003 0.00000 -0.26059 0.00000 36 12 H 1S -0.01735 0.01704 -0.00635 0.00002 0.00857 37 13 H 1S 0.56704 0.70131 0.38711 0.00004 -0.00022 38 14 H 1S 0.00332 -0.00437 0.00052 0.00000 -0.00001 39 15 H 1S -0.00707 0.01040 -0.00450 0.00000 0.00053 40 16 H 1S -0.00164 0.00056 0.00189 0.00000 -0.01146 26 27 28 29 30 26 8 H 1S 0.85218 27 9 H 1S -0.01477 0.84651 28 10 C 1S -0.00737 -0.01260 1.14212 29 1PX -0.01192 -0.01059 -0.05736 1.05370 30 1PY -0.00425 -0.01019 -0.02958 -0.04671 1.10823 31 1PZ 0.00001 0.00001 0.00000 -0.00002 0.00001 32 11 C 1S 0.00567 -0.00770 -0.03745 0.02370 -0.02667 33 1PX 0.00756 -0.00893 0.02375 -0.04811 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29 30 26 8 H 1S 0.85218 27 9 H 1S 0.00000 0.84651 28 10 C 1S 0.00000 0.00000 1.14212 29 1PX 0.00000 0.00000 0.00000 1.05370 30 1PY 0.00000 0.00000 0.00000 0.00000 1.10823 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.03209 32 11 C 1S 0.00000 1.14219 33 1PX 0.00000 0.00000 1.05383 34 1PY 0.00000 0.00000 0.00000 1.10821 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.03171 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84646 37 13 H 1S 0.00000 0.85220 38 14 H 1S 0.00000 0.00000 0.85019 39 15 H 1S 0.00000 0.00000 0.00000 0.84477 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84480 Gross orbital populations: 1 1 1 C 1S 1.10608 2 1PX 1.04363 3 1PY 0.99505 4 1PZ 0.99414 5 2 C 1S 1.11008 6 1PX 0.97857 7 1PY 1.07143 8 1PZ 1.00735 9 3 C 1S 1.08445 10 1PX 0.95189 11 1PY 0.96114 12 1PZ 0.96654 13 4 C 1S 1.08440 14 1PX 0.95194 15 1PY 0.96121 16 1PZ 0.96668 17 5 C 1S 1.11010 18 1PX 0.97848 19 1PY 1.07130 20 1PZ 1.00748 21 6 C 1S 1.10620 22 1PX 1.04369 23 1PY 0.99484 24 1PZ 0.99401 25 7 H 1S 0.85012 26 8 H 1S 0.85218 27 9 H 1S 0.84651 28 10 C 1S 1.14212 29 1PX 1.05370 30 1PY 1.10823 31 1PZ 1.03209 32 11 C 1S 1.14219 33 1PX 1.05383 34 1PY 1.10821 35 1PZ 1.03171 36 12 H 1S 0.84646 37 13 H 1S 0.85220 38 14 H 1S 0.85019 39 15 H 1S 0.84477 40 16 H 1S 0.84480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138904 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.964028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.964224 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138740 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.850124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852181 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846510 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.336140 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846458 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852202 0.000000 0.000000 0.000000 14 H 0.000000 0.850191 0.000000 0.000000 15 H 0.000000 0.000000 0.844772 0.000000 16 H 0.000000 0.000000 0.000000 0.844795 Mulliken charges: 1 1 C -0.138904 2 C -0.167424 3 C 0.035972 4 C 0.035776 5 C -0.167354 6 C -0.138740 7 H 0.149876 8 H 0.147819 9 H 0.153490 10 C -0.336140 11 C -0.335950 12 H 0.153542 13 H 0.147798 14 H 0.149809 15 H 0.155228 16 H 0.155205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 2 C -0.013934 3 C 0.035972 4 C 0.035776 5 C -0.013813 6 C 0.009058 10 C -0.031060 11 C -0.030913 APT charges: 1 1 C -0.138904 2 C -0.167424 3 C 0.035972 4 C 0.035776 5 C -0.167354 6 C -0.138740 7 H 0.149876 8 H 0.147819 9 H 0.153490 10 C -0.336140 11 C -0.335950 12 H 0.153542 13 H 0.147798 14 H 0.149809 15 H 0.155228 16 H 0.155205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 2 C -0.013934 3 C 0.035972 4 C 0.035776 5 C -0.013813 6 C 0.009058 10 C -0.031060 11 C -0.030913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3572 Y= 0.0003 Z= 0.0002 Tot= 0.3572 N-N= 1.874085541013D+02 E-N=-3.246254690898D+02 KE=-2.480215574510D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.101045 -1.093192 2 O -1.008469 -1.002338 3 O -0.975605 -0.971920 4 O -0.877247 -0.871573 5 O -0.848137 -0.847669 6 O -0.768573 -0.754837 7 O -0.716245 -0.711507 8 O -0.626488 -0.606297 9 O -0.607390 -0.567428 10 O -0.573709 -0.582199 11 O -0.521512 -0.500216 12 O -0.518889 -0.478408 13 O -0.500630 -0.478161 14 O -0.496496 -0.501793 15 O -0.494534 -0.477285 16 O -0.443145 -0.416915 17 O -0.433704 -0.420986 18 O -0.389342 -0.398099 19 O -0.385989 -0.390053 20 O -0.298235 -0.330202 21 V -0.041236 -0.298415 22 V 0.034630 -0.255641 23 V 0.035563 -0.250255 24 V 0.098933 -0.214862 25 V 0.151137 -0.176902 26 V 0.151320 -0.184518 27 V 0.174519 -0.173868 28 V 0.178598 -0.181380 29 V 0.184577 -0.203314 30 V 0.188271 -0.192173 31 V 0.190678 -0.192832 32 V 0.207469 -0.216910 33 V 0.213105 -0.218001 34 V 0.218562 -0.229369 35 V 0.221298 -0.213878 36 V 0.222239 -0.210659 37 V 0.226258 -0.179590 38 V 0.229509 -0.220966 39 V 0.234322 -0.199018 40 V 0.246393 -0.221074 Total kinetic energy from orbitals=-2.480215574510D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.338 -0.018 77.306 0.003 0.000 8.598 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027483868 -0.029009463 0.000005177 2 6 -0.029119192 -0.031687459 -0.000019958 3 6 0.106474809 -0.009099156 -0.000007423 4 6 0.044834289 0.097482695 0.000005266 5 6 -0.042178435 -0.010547406 -0.000022146 6 6 -0.011622976 0.038677134 0.000024022 7 1 0.004075096 0.001535228 -0.000006104 8 1 0.002540155 0.004558191 -0.000002005 9 1 -0.002932649 0.004436110 0.000006490 10 6 -0.072070811 -0.013477421 0.000010489 11 6 -0.047179429 -0.056036582 -0.000001185 12 1 0.002433996 -0.004719896 0.000008136 13 1 0.005237942 -0.000020093 -0.000005025 14 1 0.003338873 0.002810612 0.000000426 15 1 0.002211455 0.006203268 0.000001369 16 1 0.006473010 -0.001105761 0.000002472 ------------------------------------------------------------------- Cartesian Forces: Max 0.106474809 RMS 0.029183464 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061780500 RMS 0.014950160 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00065 0.00814 0.01003 0.01479 0.01515 Eigenvalues --- 0.02007 0.02185 0.02379 0.02496 0.02904 Eigenvalues --- 0.03096 0.04746 0.04758 0.08333 0.08352 Eigenvalues --- 0.10479 0.10948 0.11008 0.11041 0.11559 Eigenvalues --- 0.12098 0.15128 0.15540 0.16098 0.17107 Eigenvalues --- 0.25637 0.25767 0.26473 0.26943 0.27040 Eigenvalues --- 0.27502 0.27660 0.27725 0.31056 0.38775 Eigenvalues --- 0.44399 0.46639 0.51332 0.55345 0.58441 Eigenvalues --- 0.67209 0.73825 RFO step: Lambda=-4.07020697D-02 EMin=-6.47867616D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.14286109 RMS(Int)= 0.00842708 Iteration 2 RMS(Cart)= 0.01612666 RMS(Int)= 0.00097640 Iteration 3 RMS(Cart)= 0.00014359 RMS(Int)= 0.00097230 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00097230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01526 0.00000 -0.04023 -0.03986 2.55435 R2 2.67590 0.02929 0.00000 0.05786 0.05858 2.73448 R3 2.07869 -0.00522 0.00000 -0.01497 -0.01497 2.06372 R4 2.68721 0.03127 0.00000 0.06804 0.06770 2.75491 R5 2.07933 -0.00531 0.00000 -0.01415 -0.01415 2.06518 R6 2.68127 0.05613 0.00000 0.09254 0.09182 2.77309 R7 2.68725 -0.06178 0.00000 -0.13696 -0.13696 2.55030 R8 2.68666 0.03140 0.00000 0.06835 0.06802 2.75468 R9 2.68735 -0.06165 0.00000 -0.13701 -0.13701 2.55034 R10 2.59524 -0.01575 0.00000 -0.04111 -0.04074 2.55450 R11 2.07909 -0.00531 0.00000 -0.01399 -0.01399 2.06511 R12 2.07861 -0.00524 0.00000 -0.01491 -0.01491 2.06370 R13 2.02201 0.00080 0.00000 0.01278 0.01278 2.03478 R14 2.02201 0.00215 0.00000 0.01587 0.01587 2.03787 R15 2.02201 0.00081 0.00000 0.01278 0.01278 2.03478 R16 2.02201 0.00215 0.00000 0.01587 0.01587 2.03788 A1 2.10096 0.00578 0.00000 0.00551 0.00445 2.10541 A2 2.10570 -0.00275 0.00000 0.01228 0.01279 2.11849 A3 2.07652 -0.00304 0.00000 -0.01779 -0.01726 2.05927 A4 2.10330 0.00406 0.00000 0.01893 0.01675 2.12004 A5 2.10981 -0.00228 0.00000 0.00439 0.00540 2.11521 A6 2.07008 -0.00178 0.00000 -0.02331 -0.02230 2.04778 A7 2.07862 -0.00984 0.00000 -0.02426 -0.02753 2.05108 A8 2.12407 -0.01283 0.00000 -0.01111 -0.00997 2.11410 A9 2.08050 0.02268 0.00000 0.03537 0.03655 2.11705 A10 2.08061 -0.01016 0.00000 -0.02555 -0.02880 2.05181 A11 2.07798 0.02310 0.00000 0.03697 0.03814 2.11613 A12 2.12459 -0.01294 0.00000 -0.01142 -0.01029 2.11430 A13 2.10235 0.00428 0.00000 0.01958 0.01740 2.11975 A14 2.07073 -0.00189 0.00000 -0.02377 -0.02276 2.04797 A15 2.11010 -0.00238 0.00000 0.00418 0.00520 2.11530 A16 2.10053 0.00588 0.00000 0.00581 0.00475 2.10528 A17 2.07699 -0.00309 0.00000 -0.01810 -0.01757 2.05942 A18 2.10566 -0.00279 0.00000 0.01229 0.01281 2.11847 A19 2.09440 0.00159 0.00000 0.03819 0.03819 2.13258 A20 2.09440 0.00548 0.00000 0.03327 0.03327 2.12766 A21 2.09440 -0.00707 0.00000 -0.07146 -0.07146 2.02293 A22 2.09440 0.00159 0.00000 0.03820 0.03820 2.13260 A23 2.09440 0.00550 0.00000 0.03325 0.03325 2.12764 A24 2.09440 -0.00709 0.00000 -0.07145 -0.07145 2.02294 D1 -0.00019 0.00000 0.00000 0.00913 0.01000 0.00981 D2 -3.14154 0.00000 0.00000 -0.00951 -0.00980 3.13184 D3 3.14151 0.00000 0.00000 0.01425 0.01565 -3.12602 D4 0.00016 0.00000 0.00000 -0.00440 -0.00415 -0.00399 D5 -0.00005 0.00000 0.00000 0.05013 0.05161 0.05156 D6 -3.14148 0.00000 0.00000 0.04502 0.04612 -3.09537 D7 3.14144 0.00000 0.00000 0.04510 0.04615 -3.09560 D8 0.00001 0.00000 0.00000 0.03999 0.04065 0.04066 D9 0.00030 -0.00001 0.00000 -0.12506 -0.12619 -0.12589 D10 -3.14138 0.00000 0.00000 -0.17186 -0.17244 2.96937 D11 -3.14153 0.00000 0.00000 -0.10683 -0.10712 3.03453 D12 -0.00002 0.00000 0.00000 -0.15363 -0.15337 -0.15339 D13 -0.00017 0.00000 0.00000 0.18118 0.17935 0.17919 D14 3.14150 0.00000 0.00000 0.22678 0.22571 -2.91598 D15 3.14150 0.00000 0.00000 0.22680 0.22569 -2.91599 D16 -0.00001 0.00000 0.00000 0.27240 0.27205 0.27203 D17 -0.00024 0.00000 0.00000 0.05441 0.05499 0.05475 D18 3.14136 0.00000 0.00000 0.05872 0.05930 -3.08253 D19 3.14128 0.00001 0.00000 0.00756 0.00698 -3.13493 D20 -0.00032 0.00000 0.00000 0.01187 0.01129 0.01097 D21 -0.00007 0.00000 0.00000 -0.12511 -0.12620 -0.12628 D22 -3.14138 0.00000 0.00000 -0.10703 -0.10728 3.03453 D23 3.14145 0.00001 0.00000 -0.17198 -0.17251 2.96894 D24 0.00014 0.00000 0.00000 -0.15389 -0.15358 -0.15344 D25 3.14156 0.00000 0.00000 0.00742 0.00681 -3.13481 D26 -0.00003 0.00000 0.00000 0.01178 0.01117 0.01114 D27 0.00005 0.00000 0.00000 0.05422 0.05483 0.05488 D28 -3.14154 0.00000 0.00000 0.05858 0.05919 -3.08236 D29 0.00018 0.00000 0.00000 0.00902 0.00996 0.01014 D30 -3.14158 0.00000 0.00000 0.01421 0.01564 -3.12594 D31 3.14149 0.00000 0.00000 -0.00948 -0.00970 3.13178 D32 -0.00027 0.00001 0.00000 -0.00429 -0.00402 -0.00429 Item Value Threshold Converged? Maximum Force 0.061781 0.000450 NO RMS Force 0.014950 0.000300 NO Maximum Displacement 0.570287 0.001800 NO RMS Displacement 0.156048 0.001200 NO Predicted change in Energy=-2.167707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.203672 -3.905998 -0.070842 2 6 0 -4.852509 -3.912335 -0.108630 3 6 0 -4.082220 -2.679741 0.003874 4 6 0 -4.824049 -1.413615 -0.002893 5 6 0 -6.275801 -1.481904 0.109692 6 6 0 -6.931429 -2.663436 0.071589 7 1 0 -2.183115 -3.626563 0.164616 8 1 0 -6.778868 -4.831677 -0.140819 9 1 0 -4.293407 -4.846182 -0.206845 10 6 0 -2.742389 -2.706439 0.163401 11 6 0 -4.191224 -0.232353 -0.162646 12 1 0 -6.816576 -0.537364 0.207848 13 1 0 -8.020159 -2.712134 0.141527 14 1 0 -4.719581 0.705864 -0.163894 15 1 0 -3.123449 -0.171939 -0.301023 16 1 0 -2.166775 -1.805043 0.301571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351706 0.000000 3 C 2.451499 1.457838 0.000000 4 C 2.849552 2.501118 1.467457 0.000000 5 C 2.431877 2.824963 2.501561 1.457712 0.000000 6 C 1.447024 2.431899 2.850060 2.451255 1.351782 7 H 4.037128 2.698517 2.128123 3.449598 4.620893 8 H 1.092075 2.134733 3.453068 3.939986 3.396588 9 H 2.133437 1.092846 2.186886 3.479324 3.917710 10 C 3.670734 2.445566 1.349559 2.456086 3.739970 11 C 4.189755 3.739316 2.455467 1.349581 2.445610 12 H 3.435260 3.917670 3.479667 2.186868 1.092807 13 H 2.184041 3.396625 3.940478 3.452844 2.134775 14 H 4.845663 4.620441 3.449158 2.128151 2.698704 15 H 4.846025 4.125194 2.702087 2.126660 3.438317 16 H 4.566097 3.438330 2.126652 2.703150 4.126177 6 7 8 9 10 6 C 0.000000 7 H 4.845901 0.000000 8 H 2.183956 4.760938 0.000000 9 H 3.435268 2.465520 2.486380 0.000000 10 C 4.190267 1.076762 4.571908 2.668565 0.000000 11 C 3.670661 3.957305 5.277325 4.615172 2.885573 12 H 2.133527 5.569019 4.308609 5.010415 4.615827 13 H 1.092061 5.908282 2.472445 4.308620 5.277819 14 H 4.037314 5.031053 5.908092 5.568544 3.957300 15 H 4.565863 3.610467 5.924602 4.819359 2.604725 16 H 4.846820 1.826734 5.534223 3.745608 1.078396 11 12 13 14 15 11 C 0.000000 12 H 2.668852 0.000000 13 H 4.571934 2.486491 0.000000 14 H 1.076760 2.466008 4.761283 0.000000 15 H 1.078397 3.745887 5.534096 1.826740 0.000000 16 H 2.605234 4.820419 5.925414 3.610835 1.986297 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842531 -0.720388 0.074381 2 6 0 0.679459 -1.407929 0.115113 3 6 0 -0.607796 -0.733433 -0.000296 4 6 0 -0.606781 0.734024 0.000171 5 6 0 0.680797 1.407621 -0.115299 6 6 0 1.843298 0.718984 -0.074230 7 1 0 -1.768951 -2.510279 -0.153419 8 1 0 2.806419 -1.228660 0.146547 9 1 0 0.668389 -2.495865 0.218000 10 6 0 -1.750804 -1.433675 -0.156826 11 6 0 -1.749465 1.434792 0.156909 12 1 0 0.670648 2.495532 -0.218126 13 1 0 2.807637 1.226375 -0.146342 14 1 0 -1.767141 2.511402 0.153533 15 1 0 -2.701633 0.948387 0.297368 16 1 0 -2.702792 -0.946867 -0.297095 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2859665 2.3599315 1.3840816 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3000917594 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000659 -0.000002 -0.000211 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.888531114491E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0036 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 0.005474405 -0.008487060 -0.000582914 2 6 -0.007625705 -0.009705414 -0.001362146 3 6 0.016132945 -0.004297000 0.004206245 4 6 0.004396062 0.016265944 -0.004202423 5 6 -0.012256210 -0.002032262 0.001330462 6 6 -0.004681723 0.009009852 0.000607636 7 1 0.002839043 0.000691065 0.000639324 8 1 0.000223705 0.001568189 0.000078893 9 1 -0.000299239 0.001493784 -0.000098717 10 6 -0.006989300 -0.003067987 -0.001358414 11 6 -0.006142274 -0.004540497 0.001357815 12 1 0.001156463 -0.000982407 0.000108655 13 1 0.001477056 -0.000579637 -0.000084982 14 1 0.001993133 0.002139469 -0.000642377 15 1 0.000653278 0.003823977 0.000071667 16 1 0.003648360 -0.001300015 -0.000068728 ------------------------------------------------------------------- Cartesian Forces: Max 0.016265944 RMS 0.005188260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018898921 RMS 0.003544456 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.05D-02 DEPred=-2.17D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 5.0454D-01 2.0751D+00 Trust test= 9.46D-01 RLast= 6.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00067 0.00814 0.01003 0.01479 0.01514 Eigenvalues --- 0.02005 0.02185 0.02375 0.02495 0.02903 Eigenvalues --- 0.03096 0.04746 0.04758 0.08333 0.08441 Eigenvalues --- 0.10472 0.10947 0.11006 0.11040 0.11557 Eigenvalues --- 0.12098 0.15121 0.15527 0.16045 0.17044 Eigenvalues --- 0.25589 0.25761 0.26530 0.26949 0.27040 Eigenvalues --- 0.27502 0.27724 0.27860 0.30992 0.40621 Eigenvalues --- 0.44396 0.47054 0.52716 0.55314 0.58404 Eigenvalues --- 0.67185 0.73702 RFO step: Lambda=-2.36283511D-03 EMin=-6.67047198D-04 Quartic linear search produced a step of 0.18014. Iteration 1 RMS(Cart)= 0.15954343 RMS(Int)= 0.02974154 Iteration 2 RMS(Cart)= 0.05545275 RMS(Int)= 0.00169890 Iteration 3 RMS(Cart)= 0.00170878 RMS(Int)= 0.00141282 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00141282 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55435 -0.00176 -0.00718 -0.00545 -0.01200 2.54236 R2 2.73448 0.00782 0.01055 0.01081 0.02260 2.75708 R3 2.06372 -0.00145 -0.00270 -0.00440 -0.00710 2.05662 R4 2.75491 0.01046 0.01220 0.01663 0.02827 2.78318 R5 2.06518 -0.00142 -0.00255 -0.00405 -0.00660 2.05858 R6 2.77309 0.01890 0.01654 0.02126 0.03657 2.80966 R7 2.55030 -0.00052 -0.02467 0.00697 -0.01770 2.53259 R8 2.75468 0.01051 0.01225 0.01678 0.02846 2.78314 R9 2.55034 -0.00049 -0.02468 0.00692 -0.01776 2.53258 R10 2.55450 -0.00182 -0.00734 -0.00550 -0.01221 2.54229 R11 2.06511 -0.00141 -0.00252 -0.00399 -0.00651 2.05859 R12 2.06370 -0.00145 -0.00269 -0.00438 -0.00707 2.05663 R13 2.03478 0.00088 0.00230 0.00285 0.00515 2.03993 R14 2.03787 0.00085 0.00286 0.00052 0.00338 2.04126 R15 2.03478 0.00089 0.00230 0.00284 0.00515 2.03993 R16 2.03788 0.00085 0.00286 0.00053 0.00339 2.04126 A1 2.10541 0.00151 0.00080 0.00318 0.00241 2.10782 A2 2.11849 -0.00010 0.00230 0.00749 0.01055 2.12905 A3 2.05927 -0.00141 -0.00311 -0.01061 -0.01296 2.04631 A4 2.12004 0.00169 0.00302 0.00919 0.00869 2.12874 A5 2.11521 -0.00033 0.00097 0.00496 0.00744 2.12265 A6 2.04778 -0.00137 -0.00402 -0.01356 -0.01606 2.03172 A7 2.05108 -0.00324 -0.00496 0.00663 -0.00496 2.04613 A8 2.11410 -0.00403 -0.00180 -0.00577 -0.00614 2.10795 A9 2.11705 0.00729 0.00658 0.00319 0.01120 2.12825 A10 2.05181 -0.00335 -0.00519 0.00615 -0.00566 2.04615 A11 2.11613 0.00743 0.00687 0.00375 0.01205 2.12817 A12 2.11430 -0.00406 -0.00185 -0.00585 -0.00628 2.10801 A13 2.11975 0.00175 0.00313 0.00940 0.00901 2.12876 A14 2.04797 -0.00140 -0.00410 -0.01369 -0.01628 2.03169 A15 2.11530 -0.00035 0.00094 0.00491 0.00736 2.12265 A16 2.10528 0.00154 0.00086 0.00326 0.00254 2.10782 A17 2.05942 -0.00143 -0.00316 -0.01072 -0.01313 2.04629 A18 2.11847 -0.00011 0.00231 0.00752 0.01059 2.12906 A19 2.13258 0.00131 0.00688 0.01738 0.02426 2.15684 A20 2.12766 0.00317 0.00599 0.01958 0.02556 2.15323 A21 2.02293 -0.00448 -0.01287 -0.03694 -0.04982 1.97312 A22 2.13260 0.00131 0.00688 0.01740 0.02427 2.15687 A23 2.12764 0.00318 0.00599 0.01954 0.02553 2.15317 A24 2.02294 -0.00449 -0.01287 -0.03691 -0.04979 1.97315 D1 0.00981 0.00026 0.00180 -0.01377 -0.01220 -0.00239 D2 3.13184 0.00017 -0.00177 0.02297 0.02140 -3.12995 D3 -3.12602 0.00025 0.00282 -0.02676 -0.02437 3.13279 D4 -0.00399 0.00016 -0.00075 0.00998 0.00923 0.00524 D5 0.05156 0.00025 0.00930 -0.07523 -0.06622 -0.01465 D6 -3.09537 0.00026 0.00831 -0.06284 -0.05479 3.13303 D7 -3.09560 0.00026 0.00831 -0.06262 -0.05454 3.13305 D8 0.04066 0.00028 0.00732 -0.05023 -0.04311 -0.00246 D9 -0.12589 -0.00045 -0.02273 0.18258 0.16011 0.03421 D10 2.96937 0.00020 -0.03106 0.28099 0.24997 -3.06385 D11 3.03453 -0.00038 -0.01930 0.14702 0.12792 -3.12073 D12 -0.15339 0.00027 -0.02763 0.24543 0.21779 0.06439 D13 0.17919 0.00022 0.03231 -0.26080 -0.22767 -0.04848 D14 -2.91598 -0.00010 0.04066 -0.35911 -0.31816 3.04905 D15 -2.91599 -0.00011 0.04066 -0.35913 -0.31816 3.04904 D16 0.27203 -0.00044 0.04901 -0.45745 -0.40865 -0.13662 D17 0.05475 -0.00039 0.00991 -0.12084 -0.11100 -0.05624 D18 -3.08253 -0.00055 0.01068 -0.12812 -0.11750 3.08315 D19 -3.13493 -0.00001 0.00126 -0.01862 -0.01730 3.13096 D20 0.01097 -0.00017 0.00203 -0.02590 -0.02380 -0.01283 D21 -0.12628 -0.00044 -0.02273 0.18303 0.16054 0.03426 D22 3.03453 -0.00038 -0.01933 0.14714 0.12800 -3.12066 D23 2.96894 0.00021 -0.03108 0.28151 0.25044 -3.06381 D24 -0.15344 0.00027 -0.02767 0.24561 0.21790 0.06445 D25 -3.13481 -0.00002 0.00123 -0.01864 -0.01732 3.13105 D26 0.01114 -0.00017 0.00201 -0.02608 -0.02398 -0.01283 D27 0.05488 -0.00039 0.00988 -0.12080 -0.11102 -0.05614 D28 -3.08236 -0.00055 0.01066 -0.12824 -0.11767 3.08316 D29 0.01014 0.00026 0.00179 -0.01410 -0.01258 -0.00244 D30 -3.12594 0.00025 0.00282 -0.02686 -0.02448 3.13277 D31 3.13178 0.00018 -0.00175 0.02297 0.02139 -3.13002 D32 -0.00429 0.00017 -0.00072 0.01022 0.00949 0.00520 Item Value Threshold Converged? Maximum Force 0.018899 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.840282 0.001800 NO RMS Displacement 0.211546 0.001200 NO Predicted change in Energy=-1.943751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.206051 -3.917726 0.030512 2 6 0 -4.860875 -3.927403 0.050373 3 6 0 -4.071477 -2.684687 0.009954 4 6 0 -4.822676 -1.401749 -0.009164 5 6 0 -6.292706 -1.481978 -0.049553 6 6 0 -6.942597 -2.659746 -0.029614 7 1 0 -2.161356 -3.639085 -0.037265 8 1 0 -6.789541 -4.836151 0.052251 9 1 0 -4.296888 -4.858779 0.084345 10 6 0 -2.733617 -2.724015 -0.058570 11 6 0 -4.202167 -0.215845 0.059324 12 1 0 -6.828890 -0.534319 -0.083590 13 1 0 -8.029081 -2.719104 -0.051311 14 1 0 -4.720029 0.731073 0.038110 15 1 0 -3.130480 -0.110059 0.143635 16 1 0 -2.116789 -1.841285 -0.142915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345357 0.000000 3 C 2.465200 1.472795 0.000000 4 C 2.871488 2.526645 1.486807 0.000000 5 C 2.438604 2.835530 2.526640 1.472772 0.000000 6 C 1.458982 2.438631 2.871501 2.465166 1.345323 7 H 4.054847 2.716286 2.135806 3.476936 4.660613 8 H 1.088319 2.132036 3.466765 3.958213 3.392299 9 H 2.129173 1.089355 2.187011 3.498035 3.924793 10 C 3.672966 2.446475 1.340191 2.472851 3.769596 11 C 4.209550 3.769568 2.472792 1.340183 2.446488 12 H 3.442150 3.924799 3.498022 2.186977 1.089361 13 H 2.183307 3.392323 3.958228 3.466733 2.132014 14 H 4.880538 4.660621 3.476899 2.135813 2.716356 15 H 4.895943 4.192265 2.744459 2.134323 3.452413 16 H 4.589525 3.452428 2.134362 2.744613 4.192386 6 7 8 9 10 6 C 0.000000 7 H 4.880515 0.000000 8 H 2.183316 4.781326 0.000000 9 H 3.442166 2.462303 2.492962 0.000000 10 C 4.209570 1.079486 4.574267 2.649803 0.000000 11 C 3.672945 3.986578 5.295450 4.643967 2.908857 12 H 2.129151 5.606031 4.304156 5.013999 4.643991 13 H 1.088321 5.939424 2.455417 4.304169 5.295471 14 H 4.054879 5.064658 5.939450 5.606034 3.986578 15 H 4.589461 3.664144 5.977711 4.890231 2.651632 16 H 4.896033 1.801453 5.553550 3.729577 1.080186 11 12 13 14 15 11 C 0.000000 12 H 2.649816 0.000000 13 H 4.574257 2.492948 0.000000 14 H 1.079484 2.462381 4.781375 0.000000 15 H 1.080190 3.729593 5.553505 1.801473 0.000000 16 H 2.651745 4.890355 5.977805 3.664239 2.026530 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847767 -0.728988 -0.028190 2 6 0 0.691802 -1.417031 -0.046296 3 6 0 -0.617305 -0.743333 -0.007638 4 6 0 -0.617237 0.743396 0.007642 5 6 0 0.691900 1.416987 0.046315 6 6 0 1.847801 0.728905 0.028172 7 1 0 -1.783492 -2.531905 0.044178 8 1 0 2.815335 -1.226817 -0.048628 9 1 0 0.675667 -2.505821 -0.077458 10 6 0 -1.751978 -1.453038 0.062698 11 6 0 -1.751891 1.453115 -0.062698 12 1 0 0.675814 2.505782 0.077542 13 1 0 2.815401 1.226675 0.048601 14 1 0 -1.783413 2.531981 -0.044268 15 1 0 -2.730178 1.002726 -0.145863 16 1 0 -2.730282 -1.002696 0.145864 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2448662 2.3532061 1.3657075 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8380606228 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000000 -0.000188 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875807364658E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786031 0.000075893 -0.000608284 2 6 0.001737641 0.000229333 0.001043520 3 6 -0.003571072 -0.000473409 -0.003384107 4 6 -0.002139727 -0.002893995 0.003380463 5 6 0.001056500 0.001444835 -0.001044621 6 6 -0.000827180 -0.001634266 0.000609036 7 1 0.000009086 -0.000051188 -0.000427824 8 1 -0.000212076 -0.000216759 0.000067066 9 1 0.000219249 -0.000228201 0.000421080 10 6 0.004379765 -0.001937078 0.000292973 11 6 0.000458403 0.004777279 -0.000285714 12 1 -0.000092732 0.000302959 -0.000419670 13 1 -0.000293910 -0.000079008 -0.000067266 14 1 -0.000039959 0.000033078 0.000424492 15 1 0.000327322 0.000709940 -0.000726863 16 1 0.000774724 -0.000059412 0.000725718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777279 RMS 0.001541632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005200050 RMS 0.001306185 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-03 DEPred=-1.94D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-01 DXNew= 8.4853D-01 2.6971D+00 Trust test= 6.55D-01 RLast= 8.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00143 0.00814 0.01013 0.01479 0.01596 Eigenvalues --- 0.02079 0.02184 0.02434 0.02495 0.02903 Eigenvalues --- 0.03095 0.04758 0.04761 0.07189 0.08333 Eigenvalues --- 0.10294 0.10947 0.11007 0.11036 0.11541 Eigenvalues --- 0.12098 0.15126 0.15470 0.16086 0.17086 Eigenvalues --- 0.24059 0.25767 0.26486 0.26591 0.27040 Eigenvalues --- 0.27502 0.27593 0.27724 0.28798 0.35118 Eigenvalues --- 0.44398 0.47017 0.51470 0.55341 0.58434 Eigenvalues --- 0.67213 0.70362 RFO step: Lambda=-1.69938144D-03 EMin=-1.42890749D-03 Quartic linear search produced a step of -0.11817. Iteration 1 RMS(Cart)= 0.17272083 RMS(Int)= 0.04983835 Iteration 2 RMS(Cart)= 0.09267558 RMS(Int)= 0.00335001 Iteration 3 RMS(Cart)= 0.00465238 RMS(Int)= 0.00196303 Iteration 4 RMS(Cart)= 0.00001460 RMS(Int)= 0.00196301 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54236 0.00179 0.00142 -0.00893 -0.00658 2.53578 R2 2.75708 -0.00042 -0.00267 0.02365 0.02276 2.77984 R3 2.05662 0.00030 0.00084 -0.00678 -0.00594 2.05068 R4 2.78318 0.00036 -0.00334 0.03006 0.02593 2.80911 R5 2.05858 0.00032 0.00078 -0.00584 -0.00506 2.05353 R6 2.80966 0.00346 -0.00432 0.03999 0.03384 2.84350 R7 2.53259 0.00518 0.00209 -0.01147 -0.00938 2.52321 R8 2.78314 0.00038 -0.00336 0.03030 0.02614 2.80928 R9 2.53258 0.00520 0.00210 -0.01150 -0.00940 2.52318 R10 2.54229 0.00184 0.00144 -0.00906 -0.00669 2.53560 R11 2.05859 0.00032 0.00077 -0.00576 -0.00499 2.05360 R12 2.05663 0.00030 0.00084 -0.00676 -0.00592 2.05071 R13 2.03993 0.00004 -0.00061 0.00493 0.00432 2.04426 R14 2.04126 0.00034 -0.00040 0.00363 0.00323 2.04449 R15 2.03993 0.00004 -0.00061 0.00493 0.00432 2.04425 R16 2.04126 0.00034 -0.00040 0.00363 0.00323 2.04449 A1 2.10782 -0.00013 -0.00028 0.00134 -0.00100 2.10682 A2 2.12905 0.00013 -0.00125 0.01097 0.01071 2.13975 A3 2.04631 0.00000 0.00153 -0.01224 -0.00972 2.03659 A4 2.12874 0.00072 -0.00103 0.01042 0.00456 2.13330 A5 2.12265 -0.00029 -0.00088 0.00654 0.00776 2.13041 A6 2.03172 -0.00043 0.00190 -0.01654 -0.01255 2.01917 A7 2.04613 -0.00060 0.00059 -0.00641 -0.01474 2.03138 A8 2.10795 -0.00276 0.00073 -0.01312 -0.01016 2.09780 A9 2.12825 0.00338 -0.00132 0.02322 0.02406 2.15231 A10 2.04615 -0.00060 0.00067 -0.00716 -0.01539 2.03075 A11 2.12817 0.00340 -0.00142 0.02416 0.02489 2.15307 A12 2.10801 -0.00276 0.00074 -0.01332 -0.01035 2.09766 A13 2.12876 0.00071 -0.00106 0.01070 0.00481 2.13357 A14 2.03169 -0.00042 0.00192 -0.01673 -0.01271 2.01898 A15 2.12265 -0.00029 -0.00087 0.00645 0.00768 2.13034 A16 2.10782 -0.00013 -0.00030 0.00148 -0.00088 2.10694 A17 2.04629 0.00000 0.00155 -0.01240 -0.00985 2.03644 A18 2.12906 0.00013 -0.00125 0.01099 0.01072 2.13978 A19 2.15684 -0.00043 -0.00287 0.02227 0.01940 2.17623 A20 2.15323 0.00089 -0.00302 0.02834 0.02531 2.17854 A21 1.97312 -0.00046 0.00589 -0.05060 -0.04472 1.92839 A22 2.15687 -0.00044 -0.00287 0.02227 0.01939 2.17626 A23 2.15317 0.00090 -0.00302 0.02833 0.02530 2.17847 A24 1.97315 -0.00046 0.00588 -0.05058 -0.04471 1.92844 D1 -0.00239 -0.00019 0.00144 0.01405 0.01610 0.01371 D2 -3.12995 -0.00026 -0.00253 -0.02311 -0.02561 3.12763 D3 3.13279 -0.00008 0.00288 0.02705 0.03076 -3.11963 D4 0.00524 -0.00014 -0.00109 -0.01011 -0.01096 -0.00571 D5 -0.01465 -0.00001 0.00782 0.07717 0.08557 0.07092 D6 3.13303 -0.00012 0.00647 0.06461 0.07169 -3.07847 D7 3.13305 -0.00012 0.00644 0.06468 0.07168 -3.07845 D8 -0.00246 -0.00023 0.00509 0.05213 0.05779 0.05534 D9 0.03421 0.00054 -0.01892 -0.18438 -0.20377 -0.16955 D10 -3.06385 -0.00031 -0.02954 -0.27895 -0.30782 2.91152 D11 -3.12073 0.00060 -0.01512 -0.14888 -0.16440 2.99806 D12 0.06439 -0.00025 -0.02573 -0.24345 -0.26844 -0.20405 D13 -0.04848 -0.00066 0.02690 0.26092 0.28613 0.23765 D14 3.04905 0.00003 0.03760 0.35573 0.39289 -2.84125 D15 3.04904 0.00003 0.03760 0.35569 0.39280 -2.84134 D16 -0.13662 0.00072 0.04829 0.45049 0.49956 0.36294 D17 -0.05624 0.00075 0.01312 0.12190 0.13558 0.07934 D18 3.08315 0.00104 0.01388 0.12987 0.14432 -3.05571 D19 3.13096 -0.00002 0.00204 0.02362 0.02509 -3.12713 D20 -0.01283 0.00026 0.00281 0.03159 0.03383 0.02100 D21 0.03426 0.00054 -0.01897 -0.18432 -0.20373 -0.16947 D22 -3.12066 0.00060 -0.01513 -0.14913 -0.16462 2.99790 D23 -3.06381 -0.00031 -0.02959 -0.27896 -0.30783 2.91155 D24 0.06445 -0.00025 -0.02575 -0.24378 -0.26872 -0.20427 D25 3.13105 -0.00003 0.00205 0.02323 0.02467 -3.12746 D26 -0.01283 0.00026 0.00283 0.03136 0.03359 0.02075 D27 -0.05614 0.00075 0.01312 0.12154 0.13527 0.07912 D28 3.08316 0.00104 0.01390 0.12967 0.14418 -3.05585 D29 -0.00244 -0.00019 0.00149 0.01397 0.01613 0.01369 D30 3.13277 -0.00008 0.00289 0.02704 0.03078 -3.11963 D31 -3.13002 -0.00025 -0.00253 -0.02287 -0.02530 3.12787 D32 0.00520 -0.00014 -0.00112 -0.00979 -0.01065 -0.00545 Item Value Threshold Converged? Maximum Force 0.005200 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 1.040839 0.001800 NO RMS Displacement 0.262570 0.001200 NO Predicted change in Energy=-1.566669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.198716 -3.913547 -0.097773 2 6 0 -4.857838 -3.921999 -0.148788 3 6 0 -4.050826 -2.683127 0.005009 4 6 0 -4.810767 -1.384448 -0.004265 5 6 0 -6.286164 -1.482084 0.149567 6 6 0 -6.935152 -2.655369 0.098630 7 1 0 -2.163667 -3.680099 0.209549 8 1 0 -6.792971 -4.816912 -0.189398 9 1 0 -4.291319 -4.839965 -0.280186 10 6 0 -2.733850 -2.760793 0.210854 11 6 0 -4.234272 -0.197824 -0.210092 12 1 0 -6.809354 -0.538736 0.281196 13 1 0 -8.013788 -2.731350 0.190302 14 1 0 -4.757149 0.749183 -0.208932 15 1 0 -3.180959 -0.048643 -0.407023 16 1 0 -2.088431 -1.915147 0.407874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.477485 1.486515 0.000000 4 C 2.886432 2.542100 1.504714 0.000000 5 C 2.445574 2.842941 2.541680 1.486605 0.000000 6 C 1.471028 2.445568 2.885979 2.477669 1.341782 7 H 4.053464 2.728641 2.144098 3.510394 4.672242 8 H 1.085173 2.132429 3.479970 3.968024 3.390107 9 H 2.128307 1.086679 2.188863 3.505219 3.929307 10 C 3.664613 2.447258 1.335226 2.500837 3.775948 11 C 4.204551 3.776516 2.501331 1.335210 2.447230 12 H 3.450484 3.929347 3.504878 2.188850 1.086720 13 H 2.185191 3.390080 3.967585 3.480136 2.132372 14 H 4.881754 4.672655 3.510758 2.144095 2.728546 15 H 4.913244 4.228651 2.804807 2.145427 3.465088 16 H 4.598230 3.465104 2.145480 2.804035 4.227910 6 7 8 9 10 6 C 0.000000 7 H 4.881541 0.000000 8 H 2.185279 4.783508 0.000000 9 H 3.450481 2.472252 2.503405 0.000000 10 C 4.204123 1.081773 4.567744 2.643821 0.000000 11 C 3.664641 4.073051 5.280468 4.643021 2.999545 12 H 2.128213 5.608538 4.304011 5.015598 4.642436 13 H 1.085187 5.926585 2.446249 4.303998 5.280060 14 H 4.053304 5.149739 5.926750 5.608980 4.073069 15 H 4.598333 3.821323 5.985847 4.919934 2.817345 16 H 4.912664 1.777652 5.559646 3.725681 1.081896 11 12 13 14 15 11 C 0.000000 12 H 2.643601 0.000000 13 H 4.567692 2.503293 0.000000 14 H 1.081769 2.471944 4.783220 0.000000 15 H 1.081899 3.725464 5.559671 1.777678 0.000000 16 H 2.817040 4.919112 5.985263 3.821146 2.311171 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842131 -0.727724 0.102117 2 6 0 0.689521 -1.412652 0.156803 3 6 0 -0.633100 -0.752625 -0.000569 4 6 0 -0.634024 0.752089 0.000603 5 6 0 0.688285 1.412942 -0.156769 6 6 0 1.841407 0.729055 -0.102133 7 1 0 -1.757251 -2.567976 -0.195354 8 1 0 2.811563 -1.206186 0.196333 9 1 0 0.664841 -2.490353 0.294005 10 6 0 -1.730091 -1.486567 -0.202482 11 6 0 -1.731347 1.485518 0.202468 12 1 0 0.662747 2.490634 -0.294203 13 1 0 2.810448 1.208336 -0.196372 14 1 0 -1.759007 2.566910 0.195486 15 1 0 -2.715550 1.082760 0.401556 16 1 0 -2.714483 -1.084338 -0.401685 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1430338 2.3542345 1.3640282 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.2941925377 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000680 0.000000 -0.000201 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.885041759795E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0036 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 -0.005990495 0.007891184 0.001857766 2 6 0.007619565 0.007623277 -0.000288687 3 6 -0.016426232 0.003060369 0.001721347 4 6 -0.005560233 -0.015914635 -0.001722672 5 6 0.010426447 0.003067555 0.000310764 6 6 0.003893075 -0.009195564 -0.001872234 7 1 -0.002653062 -0.000771712 0.000120780 8 1 -0.000426013 -0.001446474 -0.000283439 9 1 0.000446605 -0.001336845 -0.000629010 10 6 0.009489037 0.001403715 0.000794829 11 6 0.005907150 0.007542651 -0.000800404 12 1 -0.000948162 0.001034664 0.000619860 13 1 -0.001471536 0.000343168 0.000286524 14 1 -0.001970648 -0.001938158 -0.000112733 15 1 -0.000039283 -0.002606492 0.001277371 16 1 -0.002296216 0.001243297 -0.001280061 ------------------------------------------------------------------- Cartesian Forces: Max 0.016426232 RMS 0.005073053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013025828 RMS 0.002691244 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 DE= 9.23D-04 DEPred=-1.57D-03 R=-5.89D-01 Trust test=-5.89D-01 RLast= 1.11D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71529. Iteration 1 RMS(Cart)= 0.15548322 RMS(Int)= 0.02063684 Iteration 2 RMS(Cart)= 0.03513178 RMS(Int)= 0.00060281 Iteration 3 RMS(Cart)= 0.00076003 RMS(Int)= 0.00042907 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00042907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53578 0.00271 0.00471 0.00000 0.00451 2.54029 R2 2.77984 -0.00750 -0.01628 0.00000 -0.01666 2.76318 R3 2.05068 0.00146 0.00425 0.00000 0.00425 2.05493 R4 2.80911 -0.00813 -0.01854 0.00000 -0.01837 2.79073 R5 2.05353 0.00144 0.00362 0.00000 0.00362 2.05714 R6 2.84350 -0.01303 -0.02420 0.00000 -0.02382 2.81968 R7 2.52321 0.00431 0.00671 0.00000 0.00671 2.52992 R8 2.80928 -0.00816 -0.01870 0.00000 -0.01852 2.79075 R9 2.52318 0.00429 0.00672 0.00000 0.00672 2.52990 R10 2.53560 0.00279 0.00479 0.00000 0.00459 2.54019 R11 2.05360 0.00143 0.00357 0.00000 0.00357 2.05717 R12 2.05071 0.00146 0.00424 0.00000 0.00424 2.05494 R13 2.04426 -0.00074 -0.00309 0.00000 -0.00309 2.04116 R14 2.04449 -0.00063 -0.00231 0.00000 -0.00231 2.04218 R15 2.04425 -0.00074 -0.00309 0.00000 -0.00309 2.04116 R16 2.04449 -0.00063 -0.00231 0.00000 -0.00231 2.04218 A1 2.10682 -0.00106 0.00072 0.00000 0.00117 2.10799 A2 2.13975 0.00007 -0.00766 0.00000 -0.00788 2.13187 A3 2.03659 0.00100 0.00695 0.00000 0.00673 2.04332 A4 2.13330 -0.00109 -0.00326 0.00000 -0.00221 2.13109 A5 2.13041 0.00020 -0.00555 0.00000 -0.00601 2.12440 A6 2.01917 0.00090 0.00898 0.00000 0.00852 2.02769 A7 2.03138 0.00211 0.01055 0.00000 0.01252 2.04390 A8 2.09780 0.00167 0.00727 0.00000 0.00679 2.10458 A9 2.15231 -0.00372 -0.01721 0.00000 -0.01769 2.13462 A10 2.03075 0.00220 0.01101 0.00000 0.01298 2.04374 A11 2.15307 -0.00383 -0.01780 0.00000 -0.01829 2.13478 A12 2.09766 0.00168 0.00740 0.00000 0.00692 2.10459 A13 2.13357 -0.00115 -0.00344 0.00000 -0.00239 2.13118 A14 2.01898 0.00093 0.00909 0.00000 0.00864 2.02762 A15 2.13034 0.00022 -0.00550 0.00000 -0.00595 2.12439 A16 2.10694 -0.00109 0.00063 0.00000 0.00109 2.10803 A17 2.03644 0.00102 0.00705 0.00000 0.00683 2.04327 A18 2.13978 0.00007 -0.00767 0.00000 -0.00789 2.13189 A19 2.17623 -0.00173 -0.01387 0.00000 -0.01387 2.16236 A20 2.17854 -0.00184 -0.01811 0.00000 -0.01810 2.16044 A21 1.92839 0.00357 0.03199 0.00000 0.03199 1.96039 A22 2.17626 -0.00173 -0.01387 0.00000 -0.01387 2.16239 A23 2.17847 -0.00184 -0.01810 0.00000 -0.01809 2.16037 A24 1.92844 0.00357 0.03198 0.00000 0.03198 1.96042 D1 0.01371 0.00004 -0.01152 0.00000 -0.01164 0.00207 D2 3.12763 0.00026 0.01832 0.00000 0.01832 -3.13723 D3 -3.11963 -0.00015 -0.02200 0.00000 -0.02217 3.14138 D4 -0.00571 0.00007 0.00784 0.00000 0.00779 0.00207 D5 0.07092 -0.00021 -0.06121 0.00000 -0.06134 0.00957 D6 -3.07847 -0.00003 -0.05128 0.00000 -0.05140 -3.12988 D7 -3.07845 -0.00003 -0.05127 0.00000 -0.05139 -3.12985 D8 0.05534 0.00015 -0.04134 0.00000 -0.04145 0.01389 D9 -0.16955 -0.00041 0.14575 0.00000 0.14590 -0.02365 D10 2.91152 0.00036 0.22018 0.00000 0.22004 3.13156 D11 2.99806 -0.00061 0.11759 0.00000 0.11771 3.11577 D12 -0.20405 0.00016 0.19201 0.00000 0.19185 -0.01220 D13 0.23765 0.00085 -0.20467 0.00000 -0.20445 0.03320 D14 -2.84125 -0.00018 -0.28103 0.00000 -0.28099 -3.12224 D15 -2.84134 -0.00017 -0.28097 0.00000 -0.28092 -3.12226 D16 0.36294 -0.00120 -0.35733 0.00000 -0.35746 0.00548 D17 0.07934 -0.00106 -0.09698 0.00000 -0.09708 -0.01774 D18 -3.05571 -0.00138 -0.10323 0.00000 -0.10333 3.12414 D19 -3.12713 0.00000 -0.01795 0.00000 -0.01785 3.13820 D20 0.02100 -0.00032 -0.02420 0.00000 -0.02410 -0.00310 D21 -0.16947 -0.00042 0.14573 0.00000 0.14587 -0.02360 D22 2.99790 -0.00061 0.11775 0.00000 0.11787 3.11577 D23 2.91155 0.00036 0.22018 0.00000 0.22004 3.13159 D24 -0.20427 0.00016 0.19221 0.00000 0.19204 -0.01223 D25 -3.12746 0.00001 -0.01765 0.00000 -0.01754 3.13818 D26 0.02075 -0.00031 -0.02402 0.00000 -0.02392 -0.00317 D27 0.07912 -0.00106 -0.09675 0.00000 -0.09686 -0.01773 D28 -3.05585 -0.00138 -0.10313 0.00000 -0.10323 3.12411 D29 0.01369 0.00004 -0.01154 0.00000 -0.01167 0.00202 D30 -3.11963 -0.00015 -0.02202 0.00000 -0.02219 3.14136 D31 3.12787 0.00026 0.01810 0.00000 0.01809 -3.13723 D32 -0.00545 0.00007 0.00762 0.00000 0.00756 0.00211 Item Value Threshold Converged? Maximum Force 0.013026 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.745610 0.001800 NO RMS Displacement 0.187979 0.001200 NO Predicted change in Energy=-3.001855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.206528 -3.920570 -0.006550 2 6 0 -4.862305 -3.930731 -0.007641 3 6 0 -4.068044 -2.685808 0.007642 4 6 0 -4.821848 -1.398192 -0.006842 5 6 0 -6.296212 -1.481628 0.008460 6 6 0 -6.945251 -2.658765 0.007443 7 1 0 -2.158779 -3.648096 0.031268 8 1 0 -6.792097 -4.836795 -0.017993 9 1 0 -4.296993 -4.860920 -0.022007 10 6 0 -2.730084 -2.731515 0.017665 11 6 0 -4.206956 -0.209031 -0.016911 12 1 0 -6.830703 -0.533376 0.022832 13 1 0 -8.030838 -2.720975 0.018919 14 1 0 -4.726677 0.737751 -0.030532 15 1 0 -3.133110 -0.087798 -0.012541 16 1 0 -2.098799 -1.854410 0.013314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344262 0.000000 3 C 2.469404 1.476793 0.000000 4 C 2.877452 2.532863 1.492108 0.000000 5 C 2.440637 2.838037 2.532742 1.476802 0.000000 6 C 1.462210 2.440654 2.877334 2.469431 1.344211 7 H 4.057086 2.718538 2.138188 3.486468 4.670381 8 H 1.087423 2.131937 3.471004 3.963079 3.391717 9 H 2.128573 1.088593 2.187329 3.502312 3.926503 10 C 3.674248 2.446451 1.338777 2.480691 3.778832 11 C 4.215913 3.778971 2.480791 1.338767 2.446454 12 H 3.444350 3.926518 3.502211 2.187301 1.088609 13 H 2.183526 3.391728 3.962966 3.471028 2.131905 14 H 4.887789 4.670508 3.486547 2.138193 2.718566 15 H 4.912848 4.214056 2.761189 2.137522 3.456648 16 H 4.598136 3.456663 2.137564 2.761076 4.213937 6 7 8 9 10 6 C 0.000000 7 H 4.887705 0.000000 8 H 2.183556 4.783625 0.000000 9 H 3.444362 2.458808 2.495224 0.000000 10 C 4.215807 1.080137 4.575305 2.644077 0.000000 11 C 3.674241 4.003064 5.300864 4.652763 2.923230 12 H 2.128530 5.615019 4.303786 5.014912 4.652625 13 H 1.087429 5.944812 2.452048 4.303794 5.300764 14 H 4.057072 5.082674 5.944886 5.615142 4.003062 15 H 4.598118 3.691472 5.995096 4.912983 2.674431 16 H 4.912751 1.794779 5.560814 3.724568 1.080673 11 12 13 14 15 11 C 0.000000 12 H 2.644017 0.000000 13 H 4.575283 2.495181 0.000000 14 H 1.080134 2.458767 4.783587 0.000000 15 H 1.080676 3.724511 5.560786 1.794800 0.000000 16 H 2.674418 4.912855 5.995003 3.691471 2.047287 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849160 -0.730913 0.008517 2 6 0 0.694331 -1.418956 0.011027 3 6 0 -0.620156 -0.746079 -0.005684 4 6 0 -0.620353 0.745986 0.005680 5 6 0 0.694076 1.418996 -0.011006 6 6 0 1.848993 0.731198 -0.008531 7 1 0 -1.781434 -2.541319 -0.025578 8 1 0 2.817459 -1.225615 0.021011 9 1 0 0.676562 -2.507277 0.027669 10 6 0 -1.751618 -1.461653 -0.014231 11 6 0 -1.751880 1.461438 0.014233 12 1 0 0.676120 2.507330 -0.027654 13 1 0 2.817210 1.226072 -0.021025 14 1 0 -1.781839 2.541096 0.025598 15 1 0 -2.739791 1.023396 0.010762 16 1 0 -2.739599 -1.023778 -0.010813 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2268289 2.3513990 1.3603146 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6735406392 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000000 -0.000052 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000851 0.000000 0.000148 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874527844054E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003103669 0.002374654 -0.000224670 2 6 0.003446974 0.002646551 0.000469502 3 6 -0.007378287 0.000685005 -0.001548321 4 6 -0.003053908 -0.006803245 0.001545310 5 6 0.004013960 0.001784718 -0.000464611 6 6 0.000522639 -0.003928176 0.000222050 7 1 -0.000704695 -0.000222858 -0.000168101 8 1 -0.000281070 -0.000605406 0.000011647 9 1 0.000297681 -0.000602050 0.000168795 10 6 0.005959999 -0.001196259 0.000245539 11 6 0.001888470 0.005776552 -0.000241997 12 1 -0.000380172 0.000551563 -0.000170171 13 1 -0.000666831 0.000053059 -0.000011028 14 1 -0.000539548 -0.000506176 0.000167649 15 1 0.000121170 -0.000227065 -0.000316925 16 1 -0.000142713 0.000219132 0.000315335 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378287 RMS 0.002337823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005157876 RMS 0.001173339 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00814 0.01027 0.01479 0.01747 Eigenvalues --- 0.02185 0.02223 0.02495 0.02896 0.03095 Eigenvalues --- 0.03190 0.04758 0.04948 0.08333 0.08943 Eigenvalues --- 0.10620 0.10947 0.11008 0.11061 0.11543 Eigenvalues --- 0.12098 0.15127 0.15586 0.16094 0.17105 Eigenvalues --- 0.25445 0.25767 0.26588 0.27040 0.27079 Eigenvalues --- 0.27502 0.27725 0.27860 0.30163 0.42227 Eigenvalues --- 0.44398 0.47822 0.52372 0.55343 0.58437 Eigenvalues --- 0.64520 0.68773 RFO step: Lambda=-2.85775884D-04 EMin= 8.44647831D-04 Quartic linear search produced a step of -0.03564. Iteration 1 RMS(Cart)= 0.04040692 RMS(Int)= 0.00048414 Iteration 2 RMS(Cart)= 0.00072097 RMS(Int)= 0.00004176 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54029 0.00208 0.00007 0.00470 0.00478 2.54507 R2 2.76318 -0.00258 -0.00022 -0.00514 -0.00533 2.75785 R3 2.05493 0.00066 0.00006 0.00184 0.00190 2.05683 R4 2.79073 -0.00223 -0.00027 -0.00473 -0.00501 2.78572 R5 2.05714 0.00067 0.00005 0.00192 0.00198 2.05912 R6 2.81968 -0.00124 -0.00036 -0.00558 -0.00596 2.81371 R7 2.52992 0.00515 0.00010 0.01033 0.01043 2.54035 R8 2.79075 -0.00223 -0.00027 -0.00474 -0.00502 2.78573 R9 2.52990 0.00516 0.00010 0.01036 0.01045 2.54036 R10 2.54019 0.00214 0.00007 0.00480 0.00489 2.54508 R11 2.05717 0.00066 0.00005 0.00190 0.00195 2.05912 R12 2.05494 0.00066 0.00006 0.00183 0.00189 2.05683 R13 2.04116 -0.00019 -0.00004 -0.00124 -0.00128 2.03988 R14 2.04218 0.00009 -0.00003 -0.00105 -0.00108 2.04109 R15 2.04116 -0.00019 -0.00004 -0.00124 -0.00128 2.03988 R16 2.04218 0.00009 -0.00003 -0.00105 -0.00109 2.04110 A1 2.10799 -0.00048 -0.00001 -0.00101 -0.00106 2.10693 A2 2.13187 0.00015 -0.00010 -0.00180 -0.00188 2.12999 A3 2.04332 0.00033 0.00011 0.00282 0.00294 2.04627 A4 2.13109 0.00035 -0.00008 -0.00026 -0.00043 2.13066 A5 2.12440 -0.00023 -0.00006 -0.00210 -0.00212 2.12228 A6 2.02769 -0.00011 0.00014 0.00237 0.00254 2.03024 A7 2.04390 0.00014 0.00008 0.00066 0.00056 2.04446 A8 2.10458 -0.00185 0.00012 -0.00477 -0.00464 2.09995 A9 2.13462 0.00171 -0.00023 0.00436 0.00415 2.13877 A10 2.04374 0.00016 0.00009 0.00078 0.00069 2.04442 A11 2.13478 0.00169 -0.00024 0.00425 0.00403 2.13881 A12 2.10459 -0.00185 0.00012 -0.00479 -0.00465 2.09994 A13 2.13118 0.00032 -0.00009 -0.00033 -0.00051 2.13067 A14 2.02762 -0.00010 0.00015 0.00243 0.00261 2.03023 A15 2.12439 -0.00022 -0.00006 -0.00208 -0.00211 2.12227 A16 2.10803 -0.00049 -0.00001 -0.00104 -0.00109 2.10693 A17 2.04327 0.00034 0.00011 0.00287 0.00299 2.04626 A18 2.13189 0.00015 -0.00010 -0.00182 -0.00190 2.12999 A19 2.16236 -0.00081 -0.00020 -0.00680 -0.00700 2.15536 A20 2.16044 0.00016 -0.00026 -0.00255 -0.00280 2.15763 A21 1.96039 0.00065 0.00045 0.00935 0.00980 1.97019 A22 2.16239 -0.00081 -0.00020 -0.00683 -0.00702 2.15537 A23 2.16037 0.00017 -0.00026 -0.00250 -0.00276 2.15762 A24 1.96042 0.00065 0.00045 0.00933 0.00978 1.97020 D1 0.00207 -0.00008 -0.00016 0.00182 0.00165 0.00372 D2 -3.13723 -0.00011 0.00026 -0.00541 -0.00512 3.14084 D3 3.14138 -0.00003 -0.00031 0.00457 0.00423 -3.13757 D4 0.00207 -0.00006 0.00011 -0.00266 -0.00253 -0.00046 D5 0.00957 0.00001 -0.00086 0.01395 0.01305 0.02263 D6 -3.12988 -0.00004 -0.00072 0.01135 0.01061 -3.11926 D7 -3.12985 -0.00004 -0.00072 0.01134 0.01060 -3.11925 D8 0.01389 -0.00009 -0.00058 0.00875 0.00816 0.02205 D9 -0.02365 0.00021 0.00206 -0.03119 -0.02912 -0.05277 D10 3.13156 -0.00012 0.00313 -0.05088 -0.04768 3.08389 D11 3.11577 0.00024 0.00166 -0.02435 -0.02269 3.09308 D12 -0.01220 -0.00009 0.00273 -0.04403 -0.04125 -0.05345 D13 0.03320 -0.00027 -0.00291 0.04431 0.04141 0.07461 D14 -3.12224 0.00004 -0.00399 0.06426 0.06032 -3.06192 D15 -3.12226 0.00004 -0.00399 0.06428 0.06034 -3.06192 D16 0.00548 0.00034 -0.00506 0.08422 0.07925 0.08473 D17 -0.01774 0.00031 -0.00137 0.02471 0.02333 0.00559 D18 3.12414 0.00044 -0.00146 0.02642 0.02495 -3.13409 D19 3.13820 -0.00003 -0.00026 0.00402 0.00377 -3.14121 D20 -0.00310 0.00010 -0.00035 0.00573 0.00540 0.00229 D21 -0.02360 0.00021 0.00206 -0.03122 -0.02914 -0.05275 D22 3.11577 0.00024 0.00167 -0.02435 -0.02269 3.09308 D23 3.13159 -0.00012 0.00313 -0.05088 -0.04768 3.08391 D24 -0.01223 -0.00009 0.00273 -0.04400 -0.04122 -0.05345 D25 3.13818 -0.00003 -0.00025 0.00403 0.00379 -3.14122 D26 -0.00317 0.00011 -0.00034 0.00578 0.00545 0.00228 D27 -0.01773 0.00031 -0.00137 0.02470 0.02332 0.00559 D28 3.12411 0.00044 -0.00146 0.02646 0.02499 -3.13409 D29 0.00202 -0.00008 -0.00016 0.00185 0.00168 0.00370 D30 3.14136 -0.00003 -0.00031 0.00458 0.00424 -3.13758 D31 -3.13723 -0.00011 0.00026 -0.00541 -0.00512 3.14084 D32 0.00211 -0.00006 0.00011 -0.00267 -0.00255 -0.00044 Item Value Threshold Converged? Maximum Force 0.005158 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.163646 0.001800 NO RMS Displacement 0.040428 0.001200 NO Predicted change in Energy=-1.477526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.206573 -3.918441 -0.026088 2 6 0 -4.859861 -3.927184 -0.038040 3 6 0 -4.068481 -2.684252 0.005900 4 6 0 -4.820754 -1.399363 -0.005106 5 6 0 -6.291970 -1.481185 0.038869 6 6 0 -6.943457 -2.659866 0.026974 7 1 0 -2.165477 -3.658253 0.067614 8 1 0 -6.790239 -4.836691 -0.054847 9 1 0 -4.295297 -4.858355 -0.076764 10 6 0 -2.726237 -2.735915 0.059221 11 6 0 -4.208906 -0.203565 -0.058458 12 1 0 -6.827692 -0.533125 0.077594 13 1 0 -8.029872 -2.719439 0.055766 14 1 0 -4.738790 0.736849 -0.066854 15 1 0 -3.136464 -0.081769 -0.099139 16 1 0 -2.095151 -1.860305 0.099882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346794 0.000000 3 C 2.468944 1.474141 0.000000 4 C 2.875185 2.528338 1.488952 0.000000 5 C 2.439616 2.835448 2.528312 1.474145 0.000000 6 C 1.459392 2.439610 2.875157 2.468960 1.346798 7 H 4.050548 2.709833 2.138670 3.486886 4.665662 8 H 1.088428 2.133974 3.470540 3.961890 3.393593 9 H 2.130489 1.089639 2.187465 3.499410 3.924966 10 C 3.676736 2.445594 1.344296 2.485460 3.780108 11 C 4.218060 3.780146 2.485492 1.344299 2.445597 12 H 3.443385 3.924967 3.499391 2.187466 1.089640 13 H 2.183741 3.393585 3.961861 3.470554 2.133978 14 H 4.881370 4.665693 3.486910 2.138675 2.709838 15 H 4.914363 4.214386 2.766335 2.140497 3.454653 16 H 4.599520 3.454654 2.140503 2.766298 4.214350 6 7 8 9 10 6 C 0.000000 7 H 4.881345 0.000000 8 H 2.183744 4.774111 0.000000 9 H 3.443381 2.448923 2.495132 0.000000 10 C 4.218029 1.079458 4.576285 2.642952 0.000000 11 C 3.676749 4.015765 5.303693 4.655628 2.936827 12 H 2.130491 5.612734 4.305766 5.014426 4.655594 13 H 1.088428 5.939078 2.455949 4.305762 5.303662 14 H 4.050560 5.094796 5.939103 5.612762 4.015763 15 H 4.599531 3.709698 5.996776 4.915198 2.690326 16 H 4.914335 1.799612 5.561175 3.722923 1.080100 11 12 13 14 15 11 C 0.000000 12 H 2.642946 0.000000 13 H 4.576293 2.495131 0.000000 14 H 1.079456 2.448921 4.774116 0.000000 15 H 1.080102 3.722919 5.561182 1.799618 0.000000 16 H 2.690319 4.915166 5.996747 3.709695 2.070539 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849222 -0.729105 0.028274 2 6 0 0.691491 -1.417094 0.041855 3 6 0 -0.619467 -0.744483 -0.003718 4 6 0 -0.619527 0.744451 0.003721 5 6 0 0.691407 1.417118 -0.041843 6 6 0 1.849179 0.729190 -0.028282 7 1 0 -1.769520 -2.546701 -0.061135 8 1 0 2.816876 -1.226524 0.058240 9 1 0 0.674806 -2.505820 0.083186 10 6 0 -1.751654 -1.467407 -0.055327 11 6 0 -1.751743 1.467335 0.055323 12 1 0 0.674670 2.505846 -0.083176 13 1 0 2.816805 1.226661 -0.058249 14 1 0 -1.769655 2.546627 0.061135 15 1 0 -2.738751 1.030649 0.097034 16 1 0 -2.738684 -1.030774 -0.097050 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2185742 2.3518969 1.3602410 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6310645352 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000000 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873027035168E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124121 0.000702513 0.000005503 2 6 0.000263861 0.000916140 0.000068226 3 6 0.000305019 0.000432857 -0.000075196 4 6 0.000515918 0.000052854 0.000074245 5 6 0.000925663 -0.000219762 -0.000066086 6 6 0.000554423 -0.000447538 -0.000006799 7 1 -0.000209588 -0.000032474 -0.000016411 8 1 -0.000013078 -0.000109743 0.000002578 9 1 0.000013583 -0.000107960 0.000012303 10 6 -0.001056480 -0.000289164 -0.000033423 11 6 -0.000767834 -0.000787991 0.000033949 12 1 -0.000087490 0.000063995 -0.000012930 13 1 -0.000101990 0.000042860 -0.000002244 14 1 -0.000131133 -0.000167056 0.000016467 15 1 -0.000052900 -0.000008446 -0.000021037 16 1 -0.000033854 -0.000041085 0.000020855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056480 RMS 0.000352327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291460 RMS 0.000352122 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 6 DE= -1.50D-04 DEPred=-1.48D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 7.1352D-01 5.1763D-01 Trust test= 1.02D+00 RLast= 1.73D-01 DXMaxT set to 5.18D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00814 0.01027 0.01479 0.01739 Eigenvalues --- 0.02184 0.02215 0.02495 0.02890 0.03046 Eigenvalues --- 0.03095 0.04758 0.04897 0.08333 0.08811 Eigenvalues --- 0.10559 0.10947 0.11008 0.11048 0.11511 Eigenvalues --- 0.12098 0.15126 0.15590 0.16090 0.17100 Eigenvalues --- 0.24183 0.25766 0.26173 0.26995 0.27040 Eigenvalues --- 0.27258 0.27502 0.27725 0.27921 0.40532 Eigenvalues --- 0.44398 0.45605 0.50936 0.55339 0.58432 Eigenvalues --- 0.64954 0.79987 RFO step: Lambda=-1.86717058D-05 EMin= 8.86754509D-04 Quartic linear search produced a step of 0.04461. Iteration 1 RMS(Cart)= 0.00869686 RMS(Int)= 0.00002503 Iteration 2 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 -0.00031 0.00021 -0.00013 0.00009 2.54516 R2 2.75785 -0.00089 -0.00024 -0.00141 -0.00165 2.75620 R3 2.05683 0.00010 0.00008 0.00041 0.00049 2.05732 R4 2.78572 -0.00085 -0.00022 -0.00095 -0.00118 2.78454 R5 2.05912 0.00010 0.00009 0.00056 0.00065 2.05977 R6 2.81371 -0.00081 -0.00027 -0.00155 -0.00182 2.81189 R7 2.54035 -0.00129 0.00047 -0.00206 -0.00160 2.53875 R8 2.78573 -0.00085 -0.00022 -0.00096 -0.00118 2.78455 R9 2.54036 -0.00129 0.00047 -0.00207 -0.00161 2.53875 R10 2.54508 -0.00032 0.00022 -0.00014 0.00008 2.54516 R11 2.05912 0.00010 0.00009 0.00056 0.00065 2.05977 R12 2.05683 0.00010 0.00008 0.00041 0.00049 2.05732 R13 2.03988 -0.00008 -0.00006 0.00012 0.00006 2.03994 R14 2.04109 -0.00005 -0.00005 -0.00020 -0.00025 2.04084 R15 2.03988 -0.00008 -0.00006 0.00012 0.00006 2.03994 R16 2.04110 -0.00005 -0.00005 -0.00020 -0.00025 2.04085 A1 2.10693 -0.00013 -0.00005 -0.00054 -0.00059 2.10634 A2 2.12999 0.00002 -0.00008 -0.00032 -0.00040 2.12959 A3 2.04627 0.00011 0.00013 0.00085 0.00099 2.04725 A4 2.13066 0.00017 -0.00002 0.00075 0.00072 2.13138 A5 2.12228 -0.00013 -0.00009 -0.00099 -0.00108 2.12120 A6 2.03024 -0.00004 0.00011 0.00024 0.00035 2.03059 A7 2.04446 -0.00004 0.00002 -0.00042 -0.00041 2.04405 A8 2.09995 -0.00070 -0.00021 -0.00203 -0.00223 2.09771 A9 2.13877 0.00074 0.00019 0.00243 0.00262 2.14139 A10 2.04442 -0.00004 0.00003 -0.00039 -0.00038 2.04404 A11 2.13881 0.00073 0.00018 0.00240 0.00258 2.14139 A12 2.09994 -0.00070 -0.00021 -0.00202 -0.00223 2.09771 A13 2.13067 0.00017 -0.00002 0.00074 0.00071 2.13138 A14 2.03023 -0.00004 0.00012 0.00024 0.00036 2.03059 A15 2.12227 -0.00013 -0.00009 -0.00098 -0.00107 2.12120 A16 2.10693 -0.00013 -0.00005 -0.00054 -0.00059 2.10634 A17 2.04626 0.00011 0.00013 0.00086 0.00099 2.04725 A18 2.12999 0.00002 -0.00008 -0.00032 -0.00040 2.12959 A19 2.15536 -0.00027 -0.00031 -0.00125 -0.00156 2.15380 A20 2.15763 0.00013 -0.00013 0.00088 0.00075 2.15839 A21 1.97019 0.00014 0.00044 0.00037 0.00081 1.97100 A22 2.15537 -0.00027 -0.00031 -0.00126 -0.00157 2.15380 A23 2.15762 0.00013 -0.00012 0.00089 0.00077 2.15839 A24 1.97020 0.00014 0.00044 0.00036 0.00080 1.97100 D1 0.00372 0.00000 0.00007 0.00043 0.00050 0.00422 D2 3.14084 -0.00001 -0.00023 -0.00084 -0.00107 3.13977 D3 -3.13757 0.00000 0.00019 0.00093 0.00112 -3.13645 D4 -0.00046 0.00000 -0.00011 -0.00034 -0.00045 -0.00091 D5 0.02263 0.00000 0.00058 0.00179 0.00237 0.02500 D6 -3.11926 -0.00001 0.00047 0.00132 0.00180 -3.11747 D7 -3.11925 -0.00001 0.00047 0.00131 0.00178 -3.11746 D8 0.02205 -0.00001 0.00036 0.00084 0.00121 0.02325 D9 -0.05277 0.00001 -0.00130 -0.00459 -0.00589 -0.05866 D10 3.08389 -0.00001 -0.00213 -0.00777 -0.00989 3.07400 D11 3.09308 0.00002 -0.00101 -0.00338 -0.00440 3.08868 D12 -0.05345 0.00000 -0.00184 -0.00656 -0.00840 -0.06185 D13 0.07461 -0.00002 0.00185 0.00641 0.00826 0.08287 D14 -3.06192 0.00000 0.00269 0.00968 0.01238 -3.04955 D15 -3.06192 0.00000 0.00269 0.00968 0.01238 -3.04955 D16 0.08473 0.00003 0.00353 0.01295 0.01650 0.10122 D17 0.00559 0.00002 0.00104 0.00398 0.00502 0.01061 D18 -3.13409 0.00003 0.00111 0.00430 0.00542 -3.12867 D19 -3.14121 -0.00001 0.00017 0.00061 0.00078 -3.14043 D20 0.00229 0.00001 0.00024 0.00094 0.00118 0.00347 D21 -0.05275 0.00001 -0.00130 -0.00461 -0.00591 -0.05866 D22 3.09308 0.00002 -0.00101 -0.00339 -0.00440 3.08868 D23 3.08391 -0.00001 -0.00213 -0.00779 -0.00991 3.07400 D24 -0.05345 0.00000 -0.00184 -0.00656 -0.00839 -0.06185 D25 -3.14122 -0.00001 0.00017 0.00061 0.00078 -3.14044 D26 0.00228 0.00001 0.00024 0.00094 0.00119 0.00347 D27 0.00559 0.00002 0.00104 0.00397 0.00501 0.01060 D28 -3.13409 0.00003 0.00111 0.00431 0.00542 -3.12867 D29 0.00370 0.00000 0.00007 0.00045 0.00052 0.00422 D30 -3.13758 0.00000 0.00019 0.00094 0.00113 -3.13645 D31 3.14084 -0.00001 -0.00023 -0.00084 -0.00107 3.13977 D32 -0.00044 -0.00001 -0.00011 -0.00035 -0.00046 -0.00090 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.033972 0.001800 NO RMS Displacement 0.008697 0.001200 NO Predicted change in Energy=-9.650247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205535 -3.917147 -0.029970 2 6 0 -4.858794 -3.925087 -0.044183 3 6 0 -4.067446 -2.683091 0.005511 4 6 0 -4.819252 -1.399037 -0.004713 5 6 0 -6.289635 -1.481276 0.045022 6 6 0 -6.941830 -2.659589 0.030849 7 1 0 -2.169613 -3.663088 0.074725 8 1 0 -6.788517 -4.836030 -0.062013 9 1 0 -4.294610 -4.856677 -0.087734 10 6 0 -2.726576 -2.738405 0.067676 11 6 0 -4.211248 -0.202661 -0.066912 12 1 0 -6.825905 -0.533343 0.088576 13 1 0 -8.028463 -2.718260 0.062922 14 1 0 -4.745032 0.735593 -0.073967 15 1 0 -3.139728 -0.077535 -0.117116 16 1 0 -2.093039 -1.865224 0.117851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346840 0.000000 3 C 2.468922 1.473517 0.000000 4 C 2.874594 2.526667 1.487989 0.000000 5 C 2.438475 2.833280 2.526666 1.473520 0.000000 6 C 1.458519 2.438473 2.874591 2.468925 1.346841 7 H 4.045266 2.704529 2.137044 3.486091 4.662163 8 H 1.088688 2.134003 3.470437 3.961592 3.393334 9 H 2.130185 1.089982 2.187413 3.498202 3.923147 10 C 3.674524 2.442760 1.343450 2.485647 3.778396 11 C 4.216153 3.778397 2.485650 1.343448 2.442759 12 H 3.442243 3.923146 3.498201 2.187415 1.089982 13 H 2.183809 3.393332 3.961589 3.470440 2.134004 14 H 4.876781 4.662163 3.486093 2.137043 2.704527 15 H 4.914202 4.214755 2.768505 2.140048 3.452345 16 H 4.598354 3.452345 2.140049 2.768499 4.214752 6 7 8 9 10 6 C 0.000000 7 H 4.876781 0.000000 8 H 2.183809 4.767470 0.000000 9 H 3.442242 2.442675 2.494125 0.000000 10 C 4.216152 1.079489 4.573425 2.640068 0.000000 11 C 3.674524 4.020310 5.301928 4.654809 2.941490 12 H 2.130187 5.610397 4.305484 5.012959 4.654807 13 H 1.088688 5.934557 2.457239 4.305483 5.301927 14 H 4.045265 5.099343 5.934557 5.610397 4.020310 15 H 4.598356 3.719425 5.996664 4.916789 2.699088 16 H 4.914200 1.800011 5.559276 3.719943 1.079969 11 12 13 14 15 11 C 0.000000 12 H 2.640067 0.000000 13 H 4.573425 2.494126 0.000000 14 H 1.079489 2.442673 4.767469 0.000000 15 H 1.079969 3.719942 5.559278 1.800011 0.000000 16 H 2.699085 4.916786 5.996661 3.719423 2.084850 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848268 -0.728544 0.032245 2 6 0 0.690090 -1.415819 0.048172 3 6 0 -0.620351 -0.743989 -0.003236 4 6 0 -0.620357 0.743986 0.003237 5 6 0 0.690084 1.415822 -0.048170 6 6 0 1.848266 0.728549 -0.032246 7 1 0 -1.762954 -2.548769 -0.067920 8 1 0 2.815640 -1.226865 0.065560 9 1 0 0.673919 -2.504697 0.094468 10 6 0 -1.749525 -1.469372 -0.063591 11 6 0 -1.749530 1.469367 0.063590 12 1 0 0.673910 2.504700 -0.094470 13 1 0 2.815636 1.226873 -0.065560 14 1 0 -1.762961 2.548764 0.067925 15 1 0 -2.737436 1.036073 0.114870 16 1 0 -2.737431 -1.036079 -0.114875 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163752 2.3552244 1.3613864 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6649078447 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000000 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872924481851E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050072 0.000123186 0.000035584 2 6 -0.000048621 0.000129108 -0.000046536 3 6 -0.000243544 0.000222626 0.000183953 4 6 0.000071199 -0.000323444 -0.000183711 5 6 0.000089311 -0.000107462 0.000046886 6 6 0.000132633 -0.000014761 -0.000035882 7 1 -0.000027104 -0.000014546 0.000024797 8 1 0.000019265 0.000007307 -0.000001386 9 1 -0.000022854 0.000006249 -0.000021085 10 6 0.000026940 -0.000065401 -0.000031482 11 6 -0.000042399 0.000056750 0.000031050 12 1 -0.000005758 -0.000023009 0.000020889 13 1 0.000015906 0.000013297 0.000001495 14 1 -0.000026000 -0.000016416 -0.000024588 15 1 -0.000001437 0.000015031 0.000043318 16 1 0.000012391 -0.000008514 -0.000043302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323444 RMS 0.000090055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264358 RMS 0.000068558 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.03D-05 DEPred=-9.65D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.7055D-01 1.0722D-01 Trust test= 1.06D+00 RLast= 3.57D-02 DXMaxT set to 5.18D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00082 0.00814 0.01030 0.01479 0.01761 Eigenvalues --- 0.02184 0.02236 0.02495 0.02899 0.03095 Eigenvalues --- 0.03462 0.04758 0.05059 0.08333 0.08856 Eigenvalues --- 0.10441 0.10947 0.10995 0.11009 0.11457 Eigenvalues --- 0.12098 0.15126 0.15611 0.16088 0.17098 Eigenvalues --- 0.20026 0.25766 0.25867 0.26862 0.27024 Eigenvalues --- 0.27040 0.27502 0.27724 0.27929 0.38329 Eigenvalues --- 0.44398 0.45264 0.50942 0.55338 0.58431 Eigenvalues --- 0.64873 0.73120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.75379901D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06817 -0.06817 Iteration 1 RMS(Cart)= 0.00808356 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -0.00017 0.00001 -0.00015 -0.00014 2.54502 R2 2.75620 -0.00020 -0.00011 -0.00042 -0.00053 2.75567 R3 2.05732 -0.00002 0.00003 -0.00001 0.00002 2.05734 R4 2.78454 -0.00013 -0.00008 -0.00022 -0.00031 2.78424 R5 2.05977 -0.00002 0.00004 0.00002 0.00006 2.05983 R6 2.81189 -0.00026 -0.00012 -0.00083 -0.00096 2.81094 R7 2.53875 0.00001 -0.00011 0.00028 0.00017 2.53892 R8 2.78455 -0.00013 -0.00008 -0.00023 -0.00031 2.78424 R9 2.53875 0.00002 -0.00011 0.00028 0.00017 2.53892 R10 2.54516 -0.00017 0.00001 -0.00015 -0.00015 2.54502 R11 2.05977 -0.00002 0.00004 0.00002 0.00006 2.05983 R12 2.05732 -0.00002 0.00003 -0.00001 0.00002 2.05734 R13 2.03994 0.00000 0.00000 0.00001 0.00001 2.03995 R14 2.04084 0.00000 -0.00002 -0.00008 -0.00010 2.04075 R15 2.03994 0.00000 0.00000 0.00001 0.00001 2.03995 R16 2.04085 0.00000 -0.00002 -0.00008 -0.00010 2.04075 A1 2.10634 -0.00002 -0.00004 -0.00010 -0.00014 2.10620 A2 2.12959 0.00000 -0.00003 -0.00011 -0.00013 2.12946 A3 2.04725 0.00002 0.00007 0.00021 0.00028 2.04753 A4 2.13138 0.00004 0.00005 0.00025 0.00029 2.13168 A5 2.12120 -0.00004 -0.00007 -0.00032 -0.00039 2.12081 A6 2.03059 0.00000 0.00002 0.00008 0.00010 2.03069 A7 2.04405 -0.00002 -0.00003 0.00017 0.00013 2.04418 A8 2.09771 -0.00015 -0.00015 -0.00068 -0.00083 2.09689 A9 2.14139 0.00017 0.00018 0.00053 0.00071 2.14210 A10 2.04404 -0.00002 -0.00003 0.00018 0.00014 2.04419 A11 2.14139 0.00017 0.00018 0.00053 0.00070 2.14210 A12 2.09771 -0.00015 -0.00015 -0.00068 -0.00082 2.09689 A13 2.13138 0.00004 0.00005 0.00025 0.00029 2.13167 A14 2.03059 0.00000 0.00002 0.00008 0.00010 2.03069 A15 2.12120 -0.00004 -0.00007 -0.00032 -0.00039 2.12081 A16 2.10634 -0.00002 -0.00004 -0.00010 -0.00014 2.10620 A17 2.04725 0.00002 0.00007 0.00021 0.00028 2.04753 A18 2.12959 0.00000 -0.00003 -0.00011 -0.00013 2.12946 A19 2.15380 -0.00005 -0.00011 -0.00037 -0.00048 2.15332 A20 2.15839 0.00004 0.00005 0.00012 0.00017 2.15856 A21 1.97100 0.00001 0.00006 0.00025 0.00031 1.97131 A22 2.15380 -0.00005 -0.00011 -0.00037 -0.00048 2.15332 A23 2.15839 0.00004 0.00005 0.00012 0.00017 2.15856 A24 1.97100 0.00001 0.00005 0.00025 0.00031 1.97131 D1 0.00422 0.00001 0.00003 -0.00044 -0.00040 0.00382 D2 3.13977 0.00001 -0.00007 0.00090 0.00083 3.14060 D3 -3.13645 0.00000 0.00008 -0.00090 -0.00083 -3.13728 D4 -0.00091 0.00001 -0.00003 0.00043 0.00040 -0.00050 D5 0.02500 0.00000 0.00016 -0.00294 -0.00278 0.02223 D6 -3.11747 0.00000 0.00012 -0.00250 -0.00237 -3.11984 D7 -3.11746 0.00000 0.00012 -0.00250 -0.00237 -3.11984 D8 0.02325 0.00001 0.00008 -0.00205 -0.00197 0.02128 D9 -0.05866 -0.00003 -0.00040 0.00671 0.00631 -0.05235 D10 3.07400 0.00001 -0.00067 0.01006 0.00939 3.08338 D11 3.08868 -0.00003 -0.00030 0.00544 0.00514 3.09383 D12 -0.06185 0.00001 -0.00057 0.00879 0.00822 -0.05363 D13 0.08287 0.00003 0.00056 -0.00952 -0.00895 0.07392 D14 -3.04955 -0.00001 0.00084 -0.01295 -0.01211 -3.06165 D15 -3.04955 -0.00001 0.00084 -0.01295 -0.01211 -3.06165 D16 0.10122 -0.00005 0.00112 -0.01638 -0.01526 0.08596 D17 0.01061 -0.00004 0.00034 -0.00438 -0.00404 0.00657 D18 -3.12867 -0.00006 0.00037 -0.00466 -0.00429 -3.13296 D19 -3.14043 0.00000 0.00005 -0.00085 -0.00079 -3.14122 D20 0.00347 -0.00002 0.00008 -0.00112 -0.00104 0.00243 D21 -0.05866 -0.00003 -0.00040 0.00671 0.00631 -0.05235 D22 3.08868 -0.00003 -0.00030 0.00545 0.00515 3.09383 D23 3.07400 0.00001 -0.00068 0.01006 0.00939 3.08339 D24 -0.06185 0.00001 -0.00057 0.00880 0.00822 -0.05362 D25 -3.14044 0.00000 0.00005 -0.00084 -0.00078 -3.14122 D26 0.00347 -0.00002 0.00008 -0.00112 -0.00104 0.00243 D27 0.01060 -0.00004 0.00034 -0.00438 -0.00403 0.00657 D28 -3.12867 -0.00006 0.00037 -0.00466 -0.00429 -3.13296 D29 0.00422 0.00001 0.00004 -0.00044 -0.00040 0.00382 D30 -3.13645 0.00000 0.00008 -0.00090 -0.00083 -3.13728 D31 3.13977 0.00001 -0.00007 0.00089 0.00082 3.14059 D32 -0.00090 0.00001 -0.00003 0.00043 0.00040 -0.00050 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.031920 0.001800 NO RMS Displacement 0.008083 0.001200 NO Predicted change in Energy=-1.228729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205470 -3.917124 -0.025984 2 6 0 -4.858782 -3.924871 -0.038041 3 6 0 -4.067477 -2.682814 0.005649 4 6 0 -4.819031 -1.399201 -0.004851 5 6 0 -6.289444 -1.481372 0.038882 6 6 0 -6.941780 -2.659543 0.026863 7 1 0 -2.170349 -3.664287 0.067127 8 1 0 -6.788111 -4.836357 -0.054360 9 1 0 -4.294707 -4.856792 -0.076438 10 6 0 -2.726183 -2.738925 0.059320 11 6 0 -4.211509 -0.202066 -0.058557 12 1 0 -6.826056 -0.533372 0.077276 13 1 0 -8.028551 -2.717746 0.055270 14 1 0 -4.746435 0.735538 -0.066363 15 1 0 -3.139816 -0.075750 -0.100228 16 1 0 -2.091521 -1.866176 0.100960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346764 0.000000 3 C 2.468914 1.473356 0.000000 4 C 2.874473 2.526200 1.487483 0.000000 5 C 2.438062 2.832560 2.526203 1.473356 0.000000 6 C 1.458237 2.438062 2.874475 2.468913 1.346764 7 H 4.044106 2.703079 2.136858 3.485873 4.661851 8 H 1.088699 2.133866 3.470331 3.961536 3.393124 9 H 2.129915 1.090015 2.187362 3.497853 3.922465 10 C 3.674352 2.442114 1.343539 2.485757 3.778714 11 C 4.216467 3.778711 2.485755 1.343540 2.442116 12 H 3.441739 3.922465 3.497855 2.187363 1.090015 13 H 2.183743 3.393124 3.961539 3.470330 2.133866 14 H 4.876236 4.661849 3.485871 2.136859 2.703080 15 H 4.915272 4.215975 2.769214 2.140183 3.451852 16 H 4.598595 3.451851 2.140183 2.769219 4.215979 6 7 8 9 10 6 C 0.000000 7 H 4.876237 0.000000 8 H 2.183743 4.765735 0.000000 9 H 3.441739 2.440405 2.493585 0.000000 10 C 4.216469 1.079495 4.572898 2.638950 0.000000 11 C 3.674353 4.021083 5.302409 4.655504 2.942064 12 H 2.129915 5.610556 4.305166 5.012317 4.655507 13 H 1.088699 5.934190 2.457483 4.305166 5.302411 14 H 4.044107 5.100245 5.934189 5.610554 4.021082 15 H 4.598595 3.720950 5.997962 4.918608 2.699824 16 H 4.915275 1.800156 5.559141 3.718774 1.079917 11 12 13 14 15 11 C 0.000000 12 H 2.638952 0.000000 13 H 4.572899 2.493586 0.000000 14 H 1.079494 2.440407 4.765737 0.000000 15 H 1.079917 3.718776 5.559142 1.800156 0.000000 16 H 2.699825 4.918613 5.997965 3.720952 2.084472 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848264 -0.728575 0.028224 2 6 0 0.690032 -1.415659 0.041961 3 6 0 -0.620401 -0.743732 -0.003411 4 6 0 -0.620395 0.743735 0.003412 5 6 0 0.690039 1.415657 -0.041961 6 6 0 1.848268 0.728568 -0.028225 7 1 0 -1.761656 -2.549403 -0.060444 8 1 0 2.815516 -1.227385 0.057849 9 1 0 0.674118 -2.504783 0.083050 10 6 0 -1.749540 -1.469989 -0.055305 11 6 0 -1.749534 1.469995 0.055304 12 1 0 0.674130 2.504781 -0.083048 13 1 0 2.815523 1.227373 -0.057850 14 1 0 -1.761646 2.549409 0.060442 15 1 0 -2.738192 1.037620 0.098029 16 1 0 -2.738198 -1.037612 -0.098030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167229 2.3558755 1.3612404 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6725674943 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872911336307E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007104 -0.000034228 -0.000005941 2 6 -0.000020093 -0.000045028 0.000008335 3 6 0.000033488 0.000055832 -0.000020943 4 6 0.000066134 0.000003164 0.000020982 5 6 -0.000048323 0.000004660 -0.000008360 6 6 -0.000026649 0.000022581 0.000005879 7 1 0.000010537 0.000000470 -0.000003035 8 1 0.000004190 0.000008002 0.000001183 9 1 -0.000004978 0.000007008 0.000003962 10 6 -0.000027953 -0.000023082 0.000000121 11 6 -0.000034511 -0.000013660 -0.000000096 12 1 0.000003673 -0.000007718 -0.000003944 13 1 0.000009041 -0.000000297 -0.000001153 14 1 0.000005595 0.000008966 0.000003006 15 1 0.000007682 0.000012958 -0.000004313 16 1 0.000015065 0.000000372 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066134 RMS 0.000020771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050698 RMS 0.000012747 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 DE= -1.31D-06 DEPred=-1.23D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 8.7055D-01 1.0194D-01 Trust test= 1.07D+00 RLast= 3.40D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00071 0.00814 0.01030 0.01479 0.01765 Eigenvalues --- 0.02184 0.02238 0.02495 0.02899 0.03095 Eigenvalues --- 0.03570 0.04758 0.05099 0.08333 0.08954 Eigenvalues --- 0.10497 0.10947 0.11006 0.11011 0.11511 Eigenvalues --- 0.12098 0.15126 0.15594 0.16090 0.17100 Eigenvalues --- 0.19083 0.25766 0.25956 0.26845 0.27040 Eigenvalues --- 0.27043 0.27502 0.27725 0.27937 0.39808 Eigenvalues --- 0.44398 0.45655 0.51311 0.55340 0.58433 Eigenvalues --- 0.65855 0.75031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.32195325D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07453 -0.07504 0.00051 Iteration 1 RMS(Cart)= 0.00203835 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 0.00000 -0.00001 -0.00001 -0.00002 2.54499 R2 2.75567 0.00002 -0.00004 0.00007 0.00003 2.75570 R3 2.05734 -0.00001 0.00000 -0.00004 -0.00004 2.05731 R4 2.78424 0.00005 -0.00002 0.00015 0.00013 2.78437 R5 2.05983 -0.00001 0.00000 -0.00004 -0.00003 2.05980 R6 2.81094 0.00001 -0.00007 0.00002 -0.00005 2.81089 R7 2.53892 0.00000 0.00001 -0.00005 -0.00003 2.53889 R8 2.78424 0.00005 -0.00002 0.00015 0.00013 2.78437 R9 2.53892 0.00000 0.00001 -0.00005 -0.00004 2.53889 R10 2.54502 0.00000 -0.00001 -0.00001 -0.00002 2.54499 R11 2.05983 -0.00001 0.00000 -0.00004 -0.00003 2.05980 R12 2.05734 -0.00001 0.00000 -0.00004 -0.00004 2.05731 R13 2.03995 0.00001 0.00000 0.00002 0.00002 2.03997 R14 2.04075 0.00001 -0.00001 0.00004 0.00003 2.04078 R15 2.03995 0.00000 0.00000 0.00002 0.00002 2.03997 R16 2.04075 0.00001 -0.00001 0.00004 0.00003 2.04078 A1 2.10620 0.00000 -0.00001 0.00000 -0.00002 2.10618 A2 2.12946 0.00000 -0.00001 0.00003 0.00002 2.12948 A3 2.04753 0.00000 0.00002 -0.00003 -0.00001 2.04752 A4 2.13168 0.00001 0.00002 0.00006 0.00008 2.13175 A5 2.12081 -0.00001 -0.00003 0.00000 -0.00003 2.12078 A6 2.03069 0.00000 0.00001 -0.00006 -0.00005 2.03064 A7 2.04418 -0.00001 0.00001 0.00001 0.00002 2.04420 A8 2.09689 -0.00003 -0.00006 -0.00014 -0.00020 2.09669 A9 2.14210 0.00004 0.00005 0.00013 0.00018 2.14229 A10 2.04419 -0.00001 0.00001 0.00000 0.00001 2.04420 A11 2.14210 0.00004 0.00005 0.00014 0.00019 2.14228 A12 2.09689 -0.00003 -0.00006 -0.00014 -0.00020 2.09669 A13 2.13167 0.00001 0.00002 0.00006 0.00008 2.13175 A14 2.03069 0.00000 0.00001 -0.00006 -0.00005 2.03065 A15 2.12081 -0.00001 -0.00003 0.00000 -0.00003 2.12078 A16 2.10620 0.00000 -0.00001 0.00000 -0.00002 2.10618 A17 2.04753 0.00000 0.00002 -0.00003 -0.00001 2.04752 A18 2.12946 0.00000 -0.00001 0.00003 0.00002 2.12948 A19 2.15332 0.00000 -0.00003 0.00009 0.00005 2.15337 A20 2.15856 0.00001 0.00001 0.00009 0.00010 2.15866 A21 1.97131 -0.00001 0.00002 -0.00018 -0.00015 1.97115 A22 2.15332 0.00000 -0.00004 0.00009 0.00005 2.15337 A23 2.15856 0.00001 0.00001 0.00009 0.00010 2.15866 A24 1.97131 -0.00001 0.00002 -0.00018 -0.00016 1.97115 D1 0.00382 0.00000 -0.00003 -0.00011 -0.00014 0.00368 D2 3.14060 0.00000 0.00006 0.00005 0.00011 3.14070 D3 -3.13728 0.00000 -0.00006 -0.00014 -0.00020 -3.13748 D4 -0.00050 0.00000 0.00003 0.00002 0.00005 -0.00045 D5 0.02223 0.00000 -0.00021 -0.00056 -0.00077 0.02146 D6 -3.11984 0.00000 -0.00018 -0.00053 -0.00071 -3.12055 D7 -3.11984 0.00000 -0.00018 -0.00053 -0.00071 -3.12055 D8 0.02128 0.00000 -0.00015 -0.00051 -0.00065 0.02063 D9 -0.05235 0.00001 0.00047 0.00135 0.00183 -0.05052 D10 3.08338 0.00000 0.00070 0.00158 0.00228 3.08567 D11 3.09383 0.00000 0.00039 0.00120 0.00159 3.09542 D12 -0.05363 0.00000 0.00062 0.00143 0.00205 -0.05158 D13 0.07392 -0.00001 -0.00067 -0.00191 -0.00258 0.07134 D14 -3.06165 0.00000 -0.00091 -0.00214 -0.00305 -3.06470 D15 -3.06165 0.00000 -0.00091 -0.00214 -0.00305 -3.06470 D16 0.08596 0.00000 -0.00115 -0.00237 -0.00352 0.08245 D17 0.00657 0.00001 -0.00030 -0.00018 -0.00049 0.00608 D18 -3.13296 0.00001 -0.00032 -0.00026 -0.00058 -3.13354 D19 -3.14122 0.00000 -0.00006 0.00005 0.00000 -3.14123 D20 0.00243 0.00000 -0.00008 -0.00002 -0.00010 0.00233 D21 -0.05235 0.00001 0.00047 0.00135 0.00183 -0.05052 D22 3.09383 0.00000 0.00039 0.00120 0.00159 3.09542 D23 3.08339 0.00000 0.00070 0.00158 0.00228 3.08567 D24 -0.05362 0.00000 0.00062 0.00143 0.00205 -0.05158 D25 -3.14122 0.00000 -0.00006 0.00005 0.00000 -3.14123 D26 0.00243 0.00000 -0.00008 -0.00002 -0.00010 0.00234 D27 0.00657 0.00001 -0.00030 -0.00018 -0.00049 0.00608 D28 -3.13296 0.00001 -0.00032 -0.00026 -0.00058 -3.13354 D29 0.00382 0.00000 -0.00003 -0.00011 -0.00014 0.00368 D30 -3.13728 0.00000 -0.00006 -0.00014 -0.00020 -3.13748 D31 3.14059 0.00000 0.00006 0.00005 0.00011 3.14070 D32 -0.00050 0.00000 0.00003 0.00002 0.00005 -0.00045 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007370 0.001800 NO RMS Displacement 0.002038 0.001200 NO Predicted change in Energy=-5.203025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205485 -3.917186 -0.024953 2 6 0 -4.858804 -3.924911 -0.036480 3 6 0 -4.067420 -2.682767 0.005582 4 6 0 -4.818960 -1.399174 -0.004784 5 6 0 -6.289488 -1.481372 0.037320 6 6 0 -6.941841 -2.659526 0.025831 7 1 0 -2.170354 -3.664548 0.064886 8 1 0 -6.788099 -4.836445 -0.052306 9 1 0 -4.294724 -4.856869 -0.073440 10 6 0 -2.726073 -2.739101 0.057198 11 6 0 -4.211609 -0.201883 -0.056435 12 1 0 -6.826130 -0.533350 0.074278 13 1 0 -8.028621 -2.717692 0.053216 14 1 0 -4.746666 0.735661 -0.064122 15 1 0 -3.139875 -0.075201 -0.096328 16 1 0 -2.091073 -1.866495 0.097060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469018 1.473425 0.000000 4 C 2.874586 2.526251 1.487458 0.000000 5 C 2.438058 2.832523 2.526251 1.473425 0.000000 6 C 1.458255 2.438058 2.874586 2.469018 1.346753 7 H 4.044030 2.702929 2.136883 3.485955 4.662004 8 H 1.088680 2.133852 3.470414 3.961641 3.393105 9 H 2.129874 1.089998 2.187380 3.497884 3.922414 10 C 3.674363 2.442020 1.343521 2.485845 3.778916 11 C 4.216635 3.778915 2.485844 1.343521 2.442020 12 H 3.441714 3.922414 3.497884 2.187380 1.089998 13 H 2.183740 3.393105 3.961641 3.470414 2.133852 14 H 4.876338 4.662003 3.485955 2.136882 2.702929 15 H 4.915680 4.216464 2.769499 2.140237 3.451846 16 H 4.598762 3.451846 2.140237 2.769500 4.216465 6 7 8 9 10 6 C 0.000000 7 H 4.876338 0.000000 8 H 2.183740 4.765568 0.000000 9 H 3.441714 2.440023 2.493548 0.000000 10 C 4.216636 1.079506 4.572844 2.638688 0.000000 11 C 3.674363 4.021378 5.302592 4.655758 2.942312 12 H 2.129874 5.610769 4.305125 5.012250 4.655759 13 H 1.088680 5.934303 2.457467 4.305125 5.302593 14 H 4.044030 5.100574 5.934303 5.610769 4.021378 15 H 4.598762 3.721474 5.998410 4.919202 2.700216 16 H 4.915681 1.800087 5.559223 3.718532 1.079932 11 12 13 14 15 11 C 0.000000 12 H 2.638688 0.000000 13 H 4.572843 2.493548 0.000000 14 H 1.079506 2.440023 4.765568 0.000000 15 H 1.079932 3.718532 5.559223 1.800087 0.000000 16 H 2.700216 4.919203 5.998411 3.721474 2.084735 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848310 -0.728621 0.027179 2 6 0 0.690073 -1.415686 0.040373 3 6 0 -0.620473 -0.743721 -0.003358 4 6 0 -0.620472 0.743722 0.003359 5 6 0 0.690075 1.415686 -0.040372 6 6 0 1.848310 0.728620 -0.027180 7 1 0 -1.761516 -2.549621 -0.058250 8 1 0 2.815552 -1.227469 0.055772 9 1 0 0.674175 -2.504848 0.080005 10 6 0 -1.749544 -1.470193 -0.053210 11 6 0 -1.749543 1.470194 0.053210 12 1 0 0.674178 2.504848 -0.080003 13 1 0 2.815553 1.227466 -0.055773 14 1 0 -1.761514 2.549622 0.058248 15 1 0 -2.738421 1.038108 0.094147 16 1 0 -2.738422 -1.038106 -0.094148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165331 2.3559136 1.3611202 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6708173937 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872910593960E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000965 -0.000009627 -0.000008585 2 6 -0.000003297 -0.000011173 0.000013294 3 6 -0.000003154 0.000010843 -0.000045952 4 6 0.000007791 -0.000008546 0.000045947 5 6 -0.000011391 0.000002467 -0.000013242 6 6 -0.000007856 0.000005660 0.000008539 7 1 0.000002300 0.000000533 -0.000004123 8 1 -0.000000097 0.000000178 0.000001688 9 1 0.000000366 -0.000000245 0.000006409 10 6 0.000007690 -0.000001015 0.000004113 11 6 0.000003101 0.000007800 -0.000004086 12 1 -0.000000037 0.000000442 -0.000006399 13 1 0.000000112 -0.000000177 -0.000001678 14 1 0.000001587 0.000001754 0.000004079 15 1 0.000000961 0.000000558 -0.000007411 16 1 0.000000958 0.000000547 0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045952 RMS 0.000011041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013044 RMS 0.000004921 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 DE= -7.42D-08 DEPred=-5.20D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.47D-03 DXMaxT set to 5.18D-01 ITU= 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00036 0.00814 0.01029 0.01479 0.01765 Eigenvalues --- 0.02184 0.02240 0.02495 0.02900 0.03095 Eigenvalues --- 0.03378 0.04758 0.05048 0.08333 0.09147 Eigenvalues --- 0.10461 0.10947 0.11007 0.11014 0.11533 Eigenvalues --- 0.12098 0.15126 0.15617 0.16090 0.17101 Eigenvalues --- 0.22840 0.25766 0.25956 0.26868 0.27040 Eigenvalues --- 0.27502 0.27583 0.27725 0.28183 0.40931 Eigenvalues --- 0.44399 0.46284 0.51239 0.55342 0.58433 Eigenvalues --- 0.65794 0.74688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.41914985D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.73066 -0.72494 -0.00849 0.00276 Iteration 1 RMS(Cart)= 0.00338476 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00002 0.00000 -0.00002 2.54498 R2 2.75570 0.00001 0.00003 -0.00002 0.00001 2.75571 R3 2.05731 0.00000 -0.00003 0.00001 -0.00002 2.05729 R4 2.78437 0.00001 0.00010 0.00001 0.00010 2.78447 R5 2.05980 0.00000 -0.00002 0.00001 -0.00001 2.05978 R6 2.81089 0.00000 -0.00003 -0.00004 -0.00007 2.81082 R7 2.53889 0.00001 -0.00002 0.00002 0.00000 2.53889 R8 2.78437 0.00001 0.00010 0.00001 0.00010 2.78447 R9 2.53889 0.00001 -0.00002 0.00002 0.00000 2.53889 R10 2.54499 0.00000 -0.00002 0.00000 -0.00002 2.54498 R11 2.05980 0.00000 -0.00002 0.00001 -0.00001 2.05978 R12 2.05731 0.00000 -0.00003 0.00001 -0.00002 2.05729 R13 2.03997 0.00000 0.00002 0.00000 0.00001 2.03998 R14 2.04078 0.00000 0.00002 0.00000 0.00002 2.04079 R15 2.03997 0.00000 0.00002 0.00000 0.00001 2.03998 R16 2.04078 0.00000 0.00002 0.00000 0.00002 2.04079 A1 2.10618 0.00000 -0.00001 0.00001 -0.00001 2.10618 A2 2.12948 0.00000 0.00002 -0.00001 0.00001 2.12949 A3 2.04752 0.00000 -0.00001 0.00000 0.00000 2.04752 A4 2.13175 0.00000 0.00006 0.00002 0.00008 2.13183 A5 2.12078 0.00000 -0.00002 -0.00001 -0.00003 2.12075 A6 2.03064 0.00000 -0.00003 -0.00001 -0.00004 2.03060 A7 2.04420 0.00000 0.00001 0.00005 0.00006 2.04426 A8 2.09669 0.00000 -0.00014 -0.00004 -0.00018 2.09651 A9 2.14229 0.00000 0.00013 -0.00001 0.00013 2.14241 A10 2.04420 0.00000 0.00001 0.00005 0.00006 2.04426 A11 2.14228 0.00000 0.00013 -0.00001 0.00013 2.14241 A12 2.09669 0.00000 -0.00014 -0.00004 -0.00018 2.09651 A13 2.13175 0.00000 0.00006 0.00002 0.00008 2.13183 A14 2.03065 0.00000 -0.00004 -0.00001 -0.00004 2.03060 A15 2.12078 0.00000 -0.00002 -0.00001 -0.00003 2.12075 A16 2.10618 0.00000 -0.00001 0.00001 -0.00001 2.10618 A17 2.04752 0.00000 -0.00001 0.00000 0.00000 2.04752 A18 2.12948 0.00000 0.00002 -0.00001 0.00001 2.12949 A19 2.15337 0.00000 0.00004 -0.00002 0.00002 2.15340 A20 2.15866 0.00000 0.00007 -0.00001 0.00007 2.15873 A21 1.97115 0.00000 -0.00011 0.00002 -0.00009 1.97106 A22 2.15337 0.00000 0.00004 -0.00002 0.00002 2.15340 A23 2.15866 0.00000 0.00007 -0.00001 0.00007 2.15873 A24 1.97115 0.00000 -0.00011 0.00002 -0.00009 1.97106 D1 0.00368 0.00000 -0.00011 -0.00014 -0.00024 0.00344 D2 3.14070 0.00000 0.00009 0.00002 0.00010 3.14081 D3 -3.13748 0.00000 -0.00015 -0.00014 -0.00030 -3.13778 D4 -0.00045 0.00000 0.00004 0.00001 0.00005 -0.00041 D5 0.02146 0.00000 -0.00058 -0.00077 -0.00135 0.02011 D6 -3.12055 0.00000 -0.00054 -0.00076 -0.00130 -3.12185 D7 -3.12055 0.00000 -0.00054 -0.00076 -0.00130 -3.12185 D8 0.02063 0.00000 -0.00049 -0.00076 -0.00125 0.01938 D9 -0.05052 0.00001 0.00139 0.00182 0.00321 -0.04732 D10 3.08567 0.00000 0.00175 0.00196 0.00371 3.08938 D11 3.09542 0.00001 0.00120 0.00168 0.00288 3.09830 D12 -0.05158 0.00000 0.00157 0.00182 0.00338 -0.04819 D13 0.07134 -0.00001 -0.00196 -0.00257 -0.00453 0.06681 D14 -3.06470 0.00000 -0.00233 -0.00272 -0.00505 -3.06975 D15 -3.06470 0.00000 -0.00233 -0.00272 -0.00505 -3.06975 D16 0.08245 0.00001 -0.00270 -0.00286 -0.00556 0.07688 D17 0.00608 0.00001 -0.00039 -0.00017 -0.00057 0.00551 D18 -3.13354 0.00001 -0.00046 -0.00024 -0.00071 -3.13425 D19 -3.14123 0.00000 -0.00001 -0.00002 -0.00003 -3.14126 D20 0.00233 0.00000 -0.00008 -0.00009 -0.00017 0.00216 D21 -0.05052 0.00001 0.00139 0.00182 0.00321 -0.04731 D22 3.09542 0.00001 0.00120 0.00168 0.00288 3.09830 D23 3.08567 0.00000 0.00175 0.00196 0.00371 3.08938 D24 -0.05158 0.00000 0.00157 0.00182 0.00338 -0.04819 D25 -3.14123 0.00000 -0.00001 -0.00002 -0.00003 -3.14126 D26 0.00234 0.00000 -0.00008 -0.00009 -0.00017 0.00216 D27 0.00608 0.00001 -0.00039 -0.00017 -0.00057 0.00552 D28 -3.13354 0.00001 -0.00046 -0.00024 -0.00071 -3.13425 D29 0.00368 0.00000 -0.00011 -0.00014 -0.00024 0.00344 D30 -3.13748 0.00000 -0.00015 -0.00014 -0.00030 -3.13778 D31 3.14070 0.00000 0.00009 0.00002 0.00010 3.14081 D32 -0.00045 0.00000 0.00004 0.00001 0.00005 -0.00041 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011973 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-4.819145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205524 -3.917280 -0.023227 2 6 0 -4.858845 -3.924994 -0.033908 3 6 0 -4.067398 -2.682734 0.005374 4 6 0 -4.818920 -1.399171 -0.004576 5 6 0 -6.289579 -1.481368 0.034748 6 6 0 -6.941941 -2.659514 0.024105 7 1 0 -2.170306 -3.664719 0.061021 8 1 0 -6.788098 -4.836603 -0.048795 9 1 0 -4.294753 -4.857030 -0.068394 10 6 0 -2.725933 -2.739207 0.053643 11 6 0 -4.211632 -0.201708 -0.052880 12 1 0 -6.826283 -0.533296 0.069233 13 1 0 -8.028758 -2.717614 0.049705 14 1 0 -4.746792 0.735787 -0.060256 15 1 0 -3.139824 -0.074728 -0.089993 16 1 0 -2.090638 -1.866682 0.090724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346744 0.000000 3 C 2.469110 1.473479 0.000000 4 C 2.874699 2.526309 1.487420 0.000000 5 C 2.438051 2.832494 2.526308 1.473479 0.000000 6 C 1.458261 2.438051 2.874698 2.469111 1.346744 7 H 4.043992 2.702776 2.136902 3.485996 4.662201 8 H 1.088670 2.133839 3.470490 3.961763 3.393097 9 H 2.129840 1.089991 2.187394 3.497944 3.922380 10 C 3.674414 2.441940 1.343521 2.485896 3.779165 11 C 4.216866 3.779167 2.485898 1.343521 2.441940 12 H 3.441691 3.922380 3.497943 2.187394 1.089991 13 H 2.183735 3.393097 3.961762 3.470490 2.133840 14 H 4.876505 4.662202 3.485997 2.136902 2.702775 15 H 4.916114 4.216957 2.769690 2.140282 3.451833 16 H 4.598937 3.451833 2.140282 2.769688 4.216954 6 7 8 9 10 6 C 0.000000 7 H 4.876505 0.000000 8 H 2.183735 4.765436 0.000000 9 H 3.441691 2.439596 2.493506 0.000000 10 C 4.216865 1.079513 4.572828 2.638421 0.000000 11 C 3.674415 4.021496 5.302872 4.656090 2.942372 12 H 2.129840 5.611060 4.305095 5.012211 4.656088 13 H 1.088670 5.934526 2.457449 4.305095 5.302871 14 H 4.043992 5.100730 5.934526 5.611061 4.021496 15 H 4.598938 3.721667 5.998921 4.919831 2.700256 16 H 4.916112 1.800046 5.559319 3.718282 1.079942 11 12 13 14 15 11 C 0.000000 12 H 2.638420 0.000000 13 H 4.572828 2.493506 0.000000 14 H 1.079513 2.439595 4.765435 0.000000 15 H 1.079942 3.718281 5.559319 1.800046 0.000000 16 H 2.700255 4.919828 5.998919 3.721666 2.084358 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848382 -0.728685 0.025417 2 6 0 0.690143 -1.415744 0.037731 3 6 0 -0.620517 -0.743704 -0.003188 4 6 0 -0.620519 0.743703 0.003188 5 6 0 0.690139 1.415745 -0.037730 6 6 0 1.848380 0.728689 -0.025417 7 1 0 -1.761477 -2.549784 -0.054512 8 1 0 2.815624 -1.227612 0.052200 9 1 0 0.674276 -2.504987 0.074834 10 6 0 -1.749619 -1.470347 -0.049728 11 6 0 -1.749623 1.470344 0.049728 12 1 0 0.674270 2.504988 -0.074833 13 1 0 2.815621 1.227618 -0.052201 14 1 0 -1.761482 2.549781 0.054510 15 1 0 -2.738714 1.038466 0.087863 16 1 0 -2.738711 -1.038471 -0.087863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165273 2.3559242 1.3609662 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6693923845 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872909830678E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004475 0.000005483 -0.000009774 2 6 0.000012832 0.000016268 0.000015762 3 6 -0.000017721 -0.000034335 -0.000058655 4 6 -0.000038773 0.000001169 0.000058577 5 6 0.000020066 0.000003207 -0.000015681 6 6 0.000002717 -0.000006463 0.000009749 7 1 -0.000002103 0.000000776 -0.000004908 8 1 -0.000002501 -0.000004168 0.000002008 9 1 0.000003308 -0.000004085 0.000007742 10 6 0.000022505 0.000012080 0.000005998 11 6 0.000021637 0.000013631 -0.000005913 12 1 -0.000001945 0.000004870 -0.000007741 13 1 -0.000004865 -0.000000132 -0.000002012 14 1 -0.000000358 -0.000002228 0.000004854 15 1 -0.000002766 -0.000007143 -0.000009486 16 1 -0.000007558 0.000001068 0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058655 RMS 0.000016744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026734 RMS 0.000008634 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 DE= -7.63D-08 DEPred=-4.82D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.41D-02 DXMaxT set to 5.18D-01 ITU= 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00014 0.00814 0.01023 0.01479 0.01764 Eigenvalues --- 0.02184 0.02220 0.02495 0.02841 0.02901 Eigenvalues --- 0.03095 0.04758 0.04901 0.08333 0.09299 Eigenvalues --- 0.10485 0.10947 0.10997 0.11009 0.11527 Eigenvalues --- 0.12098 0.15126 0.15577 0.16091 0.17101 Eigenvalues --- 0.24477 0.25767 0.26235 0.26873 0.27040 Eigenvalues --- 0.27502 0.27725 0.27818 0.30177 0.43700 Eigenvalues --- 0.44401 0.44900 0.53200 0.55342 0.58435 Eigenvalues --- 0.65752 0.75955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09720730D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59994 0.00000 -0.60158 -0.00975 0.01139 Iteration 1 RMS(Cart)= 0.00734510 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00001 -0.00002 0.00002 -0.00001 2.54497 R2 2.75571 0.00000 0.00005 -0.00005 0.00000 2.75571 R3 2.05729 0.00000 -0.00004 0.00002 -0.00002 2.05727 R4 2.78447 -0.00002 0.00015 -0.00003 0.00012 2.78460 R5 2.05978 0.00000 -0.00003 0.00002 -0.00001 2.05977 R6 2.81082 0.00000 -0.00005 -0.00009 -0.00014 2.81067 R7 2.53889 0.00001 0.00000 0.00004 0.00004 2.53893 R8 2.78447 -0.00002 0.00015 -0.00003 0.00012 2.78460 R9 2.53889 0.00001 0.00000 0.00004 0.00004 2.53893 R10 2.54498 0.00001 -0.00002 0.00002 -0.00001 2.54497 R11 2.05978 0.00000 -0.00003 0.00002 -0.00001 2.05977 R12 2.05729 0.00000 -0.00004 0.00002 -0.00002 2.05727 R13 2.03998 0.00000 0.00002 -0.00001 0.00001 2.03999 R14 2.04079 0.00000 0.00003 0.00000 0.00003 2.04082 R15 2.03998 0.00000 0.00002 -0.00001 0.00001 2.03999 R16 2.04079 0.00000 0.00003 0.00000 0.00003 2.04082 A1 2.10618 0.00000 -0.00001 0.00001 0.00000 2.10618 A2 2.12949 0.00000 0.00002 -0.00002 0.00000 2.12949 A3 2.04752 0.00000 -0.00002 0.00002 0.00000 2.04752 A4 2.13183 -0.00001 0.00008 0.00004 0.00012 2.13195 A5 2.12075 0.00000 -0.00002 -0.00004 -0.00006 2.12069 A6 2.03060 0.00000 -0.00006 0.00000 -0.00006 2.03055 A7 2.04426 0.00001 0.00005 0.00010 0.00014 2.04439 A8 2.09651 0.00002 -0.00020 -0.00006 -0.00026 2.09625 A9 2.14241 -0.00003 0.00016 -0.00004 0.00012 2.14253 A10 2.04426 0.00001 0.00005 0.00010 0.00014 2.04439 A11 2.14241 -0.00003 0.00016 -0.00004 0.00013 2.14254 A12 2.09651 0.00002 -0.00020 -0.00006 -0.00026 2.09625 A13 2.13183 -0.00001 0.00009 0.00004 0.00012 2.13195 A14 2.03060 0.00000 -0.00006 0.00000 -0.00006 2.03054 A15 2.12075 0.00000 -0.00003 -0.00004 -0.00006 2.12069 A16 2.10618 0.00000 -0.00001 0.00001 0.00000 2.10618 A17 2.04752 0.00000 -0.00002 0.00002 0.00000 2.04752 A18 2.12949 0.00000 0.00002 -0.00002 0.00000 2.12949 A19 2.15340 0.00000 0.00007 -0.00002 0.00004 2.15344 A20 2.15873 -0.00001 0.00009 -0.00004 0.00005 2.15878 A21 1.97106 0.00001 -0.00016 0.00006 -0.00009 1.97097 A22 2.15340 0.00000 0.00007 -0.00002 0.00004 2.15344 A23 2.15873 -0.00001 0.00009 -0.00004 0.00005 2.15878 A24 1.97106 0.00001 -0.00016 0.00006 -0.00010 1.97097 D1 0.00344 0.00000 -0.00023 -0.00029 -0.00053 0.00291 D2 3.14081 0.00000 0.00014 0.00004 0.00018 3.14099 D3 -3.13778 0.00000 -0.00031 -0.00031 -0.00062 -3.13839 D4 -0.00041 0.00000 0.00006 0.00002 0.00009 -0.00032 D5 0.02011 0.00000 -0.00129 -0.00169 -0.00298 0.01712 D6 -3.12185 0.00000 -0.00122 -0.00167 -0.00289 -3.12474 D7 -3.12185 0.00000 -0.00122 -0.00167 -0.00289 -3.12474 D8 0.01938 0.00000 -0.00115 -0.00166 -0.00281 0.01658 D9 -0.04732 0.00001 0.00308 0.00398 0.00706 -0.04025 D10 3.08938 0.00000 0.00369 0.00431 0.00801 3.09739 D11 3.09830 0.00001 0.00272 0.00367 0.00639 3.10468 D12 -0.04819 0.00000 0.00334 0.00400 0.00734 -0.04086 D13 0.06681 -0.00001 -0.00434 -0.00562 -0.00997 0.05684 D14 -3.06975 0.00000 -0.00498 -0.00596 -0.01094 -3.08069 D15 -3.06975 0.00000 -0.00498 -0.00596 -0.01094 -3.08069 D16 0.07688 0.00001 -0.00561 -0.00630 -0.01191 0.06497 D17 0.00551 0.00001 -0.00068 -0.00036 -0.00105 0.00447 D18 -3.13425 0.00001 -0.00083 -0.00052 -0.00135 -3.13559 D19 -3.14126 0.00000 -0.00003 -0.00001 -0.00004 -3.14130 D20 0.00216 0.00000 -0.00017 -0.00017 -0.00034 0.00182 D21 -0.04731 0.00001 0.00308 0.00398 0.00706 -0.04025 D22 3.09830 0.00001 0.00272 0.00367 0.00639 3.10469 D23 3.08938 0.00000 0.00369 0.00431 0.00801 3.09739 D24 -0.04819 0.00000 0.00334 0.00400 0.00734 -0.04086 D25 -3.14126 0.00000 -0.00003 -0.00001 -0.00004 -3.14130 D26 0.00216 0.00000 -0.00017 -0.00017 -0.00034 0.00182 D27 0.00552 0.00001 -0.00068 -0.00036 -0.00105 0.00447 D28 -3.13425 0.00001 -0.00083 -0.00052 -0.00135 -3.13559 D29 0.00344 0.00000 -0.00023 -0.00029 -0.00053 0.00291 D30 -3.13778 0.00000 -0.00031 -0.00031 -0.00062 -3.13839 D31 3.14081 0.00000 0.00014 0.00004 0.00018 3.14099 D32 -0.00041 0.00000 0.00006 0.00002 0.00009 -0.00032 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.025763 0.001800 NO RMS Displacement 0.007345 0.001200 NO Predicted change in Energy=-9.397473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205622 -3.917467 -0.019472 2 6 0 -4.858933 -3.925171 -0.028339 3 6 0 -4.067412 -2.682702 0.004868 4 6 0 -4.818898 -1.399198 -0.004068 5 6 0 -6.289775 -1.481358 0.029179 6 6 0 -6.942151 -2.659508 0.020350 7 1 0 -2.170133 -3.664851 0.052521 8 1 0 -6.788118 -4.836927 -0.041112 9 1 0 -4.294817 -4.857368 -0.057403 10 6 0 -2.725689 -2.739284 0.045913 11 6 0 -4.211581 -0.201457 -0.045150 12 1 0 -6.826608 -0.533187 0.058242 13 1 0 -8.029049 -2.717472 0.042021 14 1 0 -4.746823 0.736003 -0.051757 15 1 0 -3.139611 -0.074115 -0.076360 16 1 0 -2.090001 -1.866796 0.077091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.469246 1.473545 0.000000 4 C 2.874877 2.526407 1.487344 0.000000 5 C 2.438047 2.832461 2.526403 1.473545 0.000000 6 C 1.458260 2.438046 2.874874 2.469247 1.346741 7 H 4.044029 2.702582 2.136950 3.486020 4.662578 8 H 1.088658 2.133827 3.470596 3.961967 3.393100 9 H 2.129795 1.089983 2.187410 3.498063 3.922345 10 C 3.674550 2.441837 1.343543 2.485931 3.779598 11 C 4.217296 3.779602 2.485933 1.343542 2.441836 12 H 3.441658 3.922346 3.498060 2.187409 1.089983 13 H 2.183725 3.393099 3.961964 3.470597 2.133827 14 H 4.876876 4.662581 3.486023 2.136950 2.702581 15 H 4.916809 4.217702 2.769863 2.140345 3.451811 16 H 4.599229 3.451812 2.140345 2.769858 4.217695 6 7 8 9 10 6 C 0.000000 7 H 4.876875 0.000000 8 H 2.183725 4.765325 0.000000 9 H 3.441658 2.438947 2.493438 0.000000 10 C 4.217294 1.079518 4.572855 2.638013 0.000000 11 C 3.674550 4.021460 5.303408 4.656671 2.942232 12 H 2.129795 5.611605 4.305058 5.012173 4.656668 13 H 1.088658 5.935026 2.457419 4.305058 5.303406 14 H 4.044028 5.100757 5.935027 5.611608 4.021460 15 H 4.599230 3.721543 5.999769 4.920810 2.699891 16 H 4.916805 1.800007 5.559492 3.717906 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.638011 0.000000 13 H 4.572854 2.493437 0.000000 14 H 1.079518 2.438945 4.765322 0.000000 15 H 1.079957 3.717904 5.559492 1.800007 0.000000 16 H 2.699888 4.920804 5.999764 3.721541 2.083011 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848532 -0.728806 0.021575 2 6 0 0.690281 -1.415868 0.031993 3 6 0 -0.620549 -0.743669 -0.002770 4 6 0 -0.620555 0.743665 0.002770 5 6 0 0.690271 1.415870 -0.031992 6 6 0 1.848527 0.728815 -0.021575 7 1 0 -1.761586 -2.549961 -0.046317 8 1 0 2.815777 -1.227900 0.044370 9 1 0 0.674476 -2.505280 0.063544 10 6 0 -1.749818 -1.470515 -0.042174 11 6 0 -1.749826 1.470508 0.042174 12 1 0 0.674461 2.505282 -0.063543 13 1 0 2.815769 1.227915 -0.044371 14 1 0 -1.761598 2.549954 0.046315 15 1 0 -2.739239 1.038843 0.074353 16 1 0 -2.739232 -1.038853 -0.074353 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167392 2.3558918 1.3606898 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6674300494 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872908630813E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002016 0.000024221 -0.000010843 2 6 0.000025611 0.000053748 0.000017454 3 6 -0.000009963 -0.000107446 -0.000069974 4 6 -0.000099251 0.000042928 0.000069826 5 6 0.000058230 -0.000004204 -0.000017336 6 6 0.000020518 -0.000013137 0.000010852 7 1 -0.000008408 0.000001363 -0.000005077 8 1 -0.000005307 -0.000009409 0.000002377 9 1 0.000006712 -0.000008515 0.000009043 10 6 0.000023297 0.000025254 0.000006948 11 6 0.000033954 0.000008191 -0.000006825 12 1 -0.000004142 0.000009977 -0.000009046 13 1 -0.000010814 0.000000011 -0.000002404 14 1 -0.000002954 -0.000008021 0.000005012 15 1 -0.000008449 -0.000014816 -0.000011515 16 1 -0.000017018 -0.000000145 0.000011507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107446 RMS 0.000031047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061686 RMS 0.000016356 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 DE= -1.20D-07 DEPred=-9.40D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.06D-02 DXMaxT set to 5.18D-01 ITU= 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00008 0.00814 0.01019 0.01479 0.01763 Eigenvalues --- 0.02184 0.02192 0.02495 0.02616 0.02901 Eigenvalues --- 0.03095 0.04758 0.04869 0.08333 0.09168 Eigenvalues --- 0.10506 0.10947 0.10984 0.11009 0.11481 Eigenvalues --- 0.12098 0.15126 0.15549 0.16093 0.17103 Eigenvalues --- 0.21880 0.25767 0.26268 0.26870 0.27040 Eigenvalues --- 0.27502 0.27544 0.27725 0.28260 0.40235 Eigenvalues --- 0.44399 0.45710 0.55342 0.56485 0.58441 Eigenvalues --- 0.66290 0.79935 Eigenvalue 1 is 7.82D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38929 0.35695 0.35694 0.32460 -0.26143 D23 D12 D24 D21 D9 1 -0.26142 -0.23979 -0.23978 -0.22997 -0.22997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.36606133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17331 4.99010 -9.33595 4.09098 0.08156 Iteration 1 RMS(Cart)= 0.01161974 RMS(Int)= 0.00003261 Iteration 2 RMS(Cart)= 0.00005306 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00000 0.00001 0.00002 0.00003 2.54500 R2 2.75571 -0.00001 -0.00004 -0.00004 -0.00007 2.75564 R3 2.05727 0.00001 0.00005 -0.00002 0.00003 2.05730 R4 2.78460 -0.00006 0.00003 -0.00013 -0.00010 2.78449 R5 2.05977 0.00001 0.00005 0.00000 0.00005 2.05982 R6 2.81067 0.00003 -0.00012 0.00015 0.00001 2.81069 R7 2.53893 0.00000 0.00013 -0.00005 0.00008 2.53901 R8 2.78460 -0.00006 0.00003 -0.00013 -0.00010 2.78449 R9 2.53893 0.00000 0.00015 -0.00007 0.00007 2.53900 R10 2.54497 0.00000 0.00001 0.00002 0.00003 2.54500 R11 2.05977 0.00001 0.00005 0.00000 0.00005 2.05982 R12 2.05727 0.00001 0.00005 -0.00002 0.00003 2.05730 R13 2.03999 -0.00001 -0.00003 0.00001 -0.00002 2.03997 R14 2.04082 -0.00001 -0.00002 0.00002 0.00000 2.04083 R15 2.03999 -0.00001 -0.00003 0.00001 -0.00002 2.03997 R16 2.04082 -0.00001 -0.00002 0.00003 0.00000 2.04083 A1 2.10618 0.00000 0.00005 -0.00001 0.00002 2.10620 A2 2.12949 0.00000 -0.00003 -0.00001 -0.00004 2.12945 A3 2.04752 0.00000 -0.00001 0.00002 0.00001 2.04753 A4 2.13195 -0.00001 0.00007 0.00006 0.00010 2.13205 A5 2.12069 0.00001 -0.00003 -0.00007 -0.00009 2.12060 A6 2.03055 0.00000 -0.00004 0.00001 -0.00002 2.03053 A7 2.04439 0.00001 0.00024 0.00001 0.00020 2.04460 A8 2.09625 0.00004 -0.00009 -0.00001 -0.00007 2.09618 A9 2.14253 -0.00004 -0.00015 -0.00001 -0.00013 2.14240 A10 2.04439 0.00001 0.00025 0.00001 0.00020 2.04459 A11 2.14254 -0.00005 -0.00015 -0.00001 -0.00013 2.14241 A12 2.09625 0.00004 -0.00009 0.00000 -0.00007 2.09618 A13 2.13195 -0.00001 0.00007 0.00006 0.00010 2.13205 A14 2.03054 0.00000 -0.00004 0.00001 -0.00002 2.03053 A15 2.12069 0.00001 -0.00003 -0.00007 -0.00008 2.12060 A16 2.10618 0.00000 0.00005 -0.00001 0.00002 2.10620 A17 2.04752 0.00000 -0.00001 0.00002 0.00001 2.04753 A18 2.12949 0.00000 -0.00003 -0.00001 -0.00004 2.12945 A19 2.15344 0.00000 -0.00005 0.00005 0.00000 2.15344 A20 2.15878 -0.00001 -0.00009 0.00000 -0.00008 2.15870 A21 1.97097 0.00001 0.00014 -0.00005 0.00008 1.97105 A22 2.15344 0.00000 -0.00006 0.00006 0.00000 2.15344 A23 2.15878 -0.00001 -0.00009 0.00000 -0.00008 2.15870 A24 1.97097 0.00001 0.00014 -0.00006 0.00008 1.97105 D1 0.00291 0.00000 -0.00073 -0.00010 -0.00083 0.00209 D2 3.14099 0.00000 0.00004 0.00005 0.00009 3.14108 D3 -3.13839 0.00000 -0.00074 -0.00012 -0.00086 -3.13925 D4 -0.00032 0.00000 0.00003 0.00003 0.00006 -0.00026 D5 0.01712 0.00000 -0.00407 -0.00087 -0.00493 0.01219 D6 -3.12474 0.00000 -0.00405 -0.00085 -0.00490 -3.12964 D7 -3.12474 0.00000 -0.00405 -0.00085 -0.00490 -3.12964 D8 0.01658 0.00000 -0.00404 -0.00083 -0.00487 0.01171 D9 -0.04025 0.00001 0.00966 0.00191 0.01156 -0.02869 D10 3.09739 0.00000 0.01027 0.00216 0.01242 3.10981 D11 3.10468 0.00001 0.00893 0.00176 0.01069 3.11537 D12 -0.04086 0.00000 0.00954 0.00201 0.01155 -0.02931 D13 0.05684 -0.00001 -0.01362 -0.00271 -0.01633 0.04051 D14 -3.08069 0.00000 -0.01425 -0.00297 -0.01722 -3.09791 D15 -3.08069 0.00000 -0.01425 -0.00297 -0.01722 -3.09791 D16 0.06497 0.00002 -0.01488 -0.00323 -0.01811 0.04686 D17 0.00447 0.00001 -0.00074 -0.00020 -0.00094 0.00353 D18 -3.13559 0.00002 -0.00111 -0.00026 -0.00138 -3.13697 D19 -3.14130 0.00000 -0.00009 0.00006 -0.00003 -3.14133 D20 0.00182 0.00000 -0.00046 0.00000 -0.00046 0.00135 D21 -0.04025 0.00001 0.00965 0.00191 0.01156 -0.02869 D22 3.10469 0.00001 0.00892 0.00177 0.01069 3.11537 D23 3.09739 0.00000 0.01027 0.00216 0.01242 3.10981 D24 -0.04086 0.00000 0.00953 0.00201 0.01155 -0.02931 D25 -3.14130 0.00000 -0.00009 0.00006 -0.00003 -3.14133 D26 0.00182 0.00000 -0.00046 0.00000 -0.00046 0.00135 D27 0.00447 0.00001 -0.00074 -0.00020 -0.00094 0.00353 D28 -3.13559 0.00002 -0.00111 -0.00026 -0.00138 -3.13697 D29 0.00291 0.00000 -0.00073 -0.00010 -0.00083 0.00208 D30 -3.13839 0.00000 -0.00074 -0.00012 -0.00086 -3.13925 D31 3.14099 0.00000 0.00004 0.00005 0.00009 3.14108 D32 -0.00032 0.00000 0.00003 0.00003 0.00006 -0.00026 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.039770 0.001800 NO RMS Displacement 0.011619 0.001200 NO Predicted change in Energy=-6.715735D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205761 -3.917688 -0.013501 2 6 0 -4.859040 -3.925408 -0.019598 3 6 0 -4.067526 -2.682778 0.003833 4 6 0 -4.819021 -1.399259 -0.003034 5 6 0 -6.290036 -1.481335 0.020438 6 6 0 -6.942413 -2.659521 0.014379 7 1 0 -2.169777 -3.664618 0.038674 8 1 0 -6.788163 -4.837356 -0.028697 9 1 0 -4.294909 -4.857859 -0.039864 10 6 0 -2.725456 -2.739130 0.033646 11 6 0 -4.211332 -0.201332 -0.032883 12 1 0 -6.827083 -0.533027 0.040703 13 1 0 -8.029447 -2.717302 0.029607 14 1 0 -4.746445 0.736199 -0.037911 15 1 0 -3.139140 -0.074007 -0.055314 16 1 0 -2.089674 -1.866438 0.056046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346757 0.000000 3 C 2.469281 1.473490 0.000000 4 C 2.875002 2.526520 1.487351 0.000000 5 C 2.438046 2.832463 2.526517 1.473490 0.000000 6 C 1.458224 2.438046 2.875000 2.469282 1.346757 7 H 4.044247 2.702507 2.136978 3.485984 4.663002 8 H 1.088675 2.133834 3.470609 3.962157 3.393144 9 H 2.129781 1.090008 2.187370 3.498279 3.922382 10 C 3.674744 2.441777 1.343584 2.485883 3.780007 11 C 4.217751 3.780006 2.485881 1.343580 2.441774 12 H 3.441643 3.922382 3.498277 2.187370 1.090008 13 H 2.183716 3.393143 3.962155 3.470610 2.133834 14 H 4.877382 4.663002 3.485983 2.136976 2.702505 15 H 4.917295 4.218130 2.769673 2.140333 3.451732 16 H 4.599417 3.451734 2.140336 2.769671 4.218129 6 7 8 9 10 6 C 0.000000 7 H 4.877383 0.000000 8 H 2.183716 4.765432 0.000000 9 H 3.441643 2.438479 2.493363 0.000000 10 C 4.217753 1.079506 4.572968 2.637727 0.000000 11 C 3.674742 4.020873 5.304036 4.657282 2.941543 12 H 2.129781 5.612252 4.305064 5.012241 4.657283 13 H 1.088675 5.935758 2.457400 4.305064 5.304037 14 H 4.044245 5.100223 5.935757 5.612251 4.020874 15 H 4.599416 3.720348 6.000464 4.921512 2.698505 16 H 4.917295 1.800048 5.559617 3.717642 1.079959 11 12 13 14 15 11 C 0.000000 12 H 2.637724 0.000000 13 H 4.572965 2.493362 0.000000 14 H 1.079506 2.438477 4.765430 0.000000 15 H 1.079959 3.717640 5.559615 1.800046 0.000000 16 H 2.698503 4.921510 6.000464 3.720346 2.080045 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848708 -0.728948 0.015440 2 6 0 0.690436 -1.416046 0.022933 3 6 0 -0.620469 -0.743672 -0.001903 4 6 0 -0.620471 0.743673 0.001903 5 6 0 0.690434 1.416046 -0.022932 6 6 0 1.848707 0.728949 -0.015440 7 1 0 -1.762071 -2.549898 -0.033044 8 1 0 2.815975 -1.228291 0.031680 9 1 0 0.674744 -2.505709 0.045441 10 6 0 -1.750156 -1.470461 -0.030238 11 6 0 -1.750154 1.470460 0.030238 12 1 0 0.674742 2.505709 -0.045440 13 1 0 2.815974 1.228292 -0.031681 14 1 0 -1.762071 2.549897 0.033044 15 1 0 -2.739752 1.038644 0.053543 16 1 0 -2.739752 -1.038643 -0.053543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174244 2.3558151 1.3604085 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673259749 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906241369E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011438 0.000012985 -0.000003732 2 6 0.000003081 0.000031785 0.000005913 3 6 0.000024173 -0.000086116 -0.000024019 4 6 -0.000065662 0.000058426 0.000024025 5 6 0.000028276 -0.000013439 -0.000005840 6 6 0.000017334 0.000004279 0.000003734 7 1 -0.000004930 0.000000562 -0.000000946 8 1 -0.000001829 -0.000003154 0.000000937 9 1 0.000002080 -0.000002302 0.000003325 10 6 -0.000005114 0.000012445 0.000001006 11 6 0.000010781 -0.000006126 -0.000001047 12 1 -0.000000992 0.000002914 -0.000003318 13 1 -0.000003643 -0.000000031 -0.000000954 14 1 -0.000001989 -0.000004512 0.000000926 15 1 -0.000005285 -0.000005882 -0.000003599 16 1 -0.000007720 -0.000001834 0.000003589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086116 RMS 0.000020516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046393 RMS 0.000010167 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 DE= -2.39D-07 DEPred=-6.72D-08 R= 3.56D+00 Trust test= 3.56D+00 RLast= 4.86D-02 DXMaxT set to 5.18D-01 ITU= 0 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00005 0.00814 0.01002 0.01479 0.01758 Eigenvalues --- 0.01963 0.02184 0.02380 0.02495 0.02901 Eigenvalues --- 0.03095 0.04758 0.04780 0.08333 0.09069 Eigenvalues --- 0.10515 0.10947 0.10985 0.11009 0.11485 Eigenvalues --- 0.12098 0.15127 0.15589 0.16095 0.17105 Eigenvalues --- 0.19246 0.25767 0.26100 0.26864 0.27040 Eigenvalues --- 0.27120 0.27502 0.27725 0.27981 0.40533 Eigenvalues --- 0.44399 0.45870 0.55264 0.55638 0.58442 Eigenvalues --- 0.66035 0.80825 Eigenvalue 1 is 4.74D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38274 0.35591 0.35590 0.32908 -0.25913 D10 D24 D12 D21 D9 1 -0.25912 -0.23902 -0.23902 -0.23304 -0.23304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14427992D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96090 -1.94080 2.96819 -2.27411 0.28581 Iteration 1 RMS(Cart)= 0.01115818 RMS(Int)= 0.00003144 Iteration 2 RMS(Cart)= 0.00004905 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00001 0.00001 -0.00001 0.00000 2.54500 R2 2.75564 0.00000 -0.00005 -0.00001 -0.00004 2.75560 R3 2.05730 0.00000 0.00003 0.00000 0.00002 2.05732 R4 2.78449 -0.00004 -0.00006 -0.00005 -0.00011 2.78438 R5 2.05982 0.00000 0.00004 0.00000 0.00004 2.05985 R6 2.81069 0.00005 0.00002 0.00011 0.00012 2.81081 R7 2.53901 -0.00002 0.00004 -0.00002 0.00002 2.53903 R8 2.78449 -0.00004 -0.00006 -0.00005 -0.00011 2.78438 R9 2.53900 -0.00001 0.00004 -0.00001 0.00003 2.53903 R10 2.54500 -0.00001 0.00001 -0.00001 0.00000 2.54500 R11 2.05982 0.00000 0.00004 0.00000 0.00004 2.05985 R12 2.05730 0.00000 0.00003 0.00000 0.00002 2.05732 R13 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 R14 2.04083 -0.00001 0.00000 0.00000 0.00000 2.04083 R15 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 R16 2.04083 -0.00001 0.00000 0.00000 0.00000 2.04082 A1 2.10620 0.00001 0.00002 0.00001 0.00001 2.10621 A2 2.12945 0.00000 -0.00003 0.00000 -0.00002 2.12943 A3 2.04753 0.00000 0.00001 -0.00001 0.00001 2.04754 A4 2.13205 0.00000 0.00011 0.00001 0.00009 2.13214 A5 2.12060 0.00000 -0.00008 -0.00001 -0.00007 2.12053 A6 2.03053 0.00000 -0.00003 0.00000 -0.00002 2.03051 A7 2.04460 0.00000 0.00017 0.00000 0.00011 2.04470 A8 2.09618 0.00002 -0.00012 0.00005 -0.00004 2.09614 A9 2.14240 -0.00001 -0.00005 -0.00005 -0.00006 2.14234 A10 2.04459 0.00000 0.00017 0.00000 0.00011 2.04470 A11 2.14241 -0.00001 -0.00005 -0.00005 -0.00007 2.14234 A12 2.09618 0.00002 -0.00012 0.00005 -0.00004 2.09614 A13 2.13205 0.00000 0.00011 0.00001 0.00009 2.13214 A14 2.03053 0.00000 -0.00003 0.00000 -0.00002 2.03051 A15 2.12060 0.00000 -0.00008 -0.00001 -0.00007 2.12053 A16 2.10620 0.00001 0.00002 0.00001 0.00001 2.10621 A17 2.04753 0.00000 0.00001 -0.00001 0.00001 2.04754 A18 2.12945 0.00000 -0.00003 0.00000 -0.00002 2.12943 A19 2.15344 0.00000 -0.00001 0.00000 -0.00001 2.15343 A20 2.15870 0.00000 -0.00003 0.00000 -0.00003 2.15866 A21 1.97105 0.00001 0.00004 0.00000 0.00004 1.97109 A22 2.15344 0.00000 -0.00001 0.00000 -0.00001 2.15343 A23 2.15870 0.00000 -0.00003 0.00000 -0.00004 2.15866 A24 1.97105 0.00001 0.00004 0.00001 0.00005 1.97109 D1 0.00209 0.00000 -0.00072 -0.00007 -0.00079 0.00129 D2 3.14108 0.00000 0.00009 0.00006 0.00015 3.14123 D3 -3.13925 0.00000 -0.00075 -0.00011 -0.00086 -3.14011 D4 -0.00026 0.00000 0.00005 0.00003 0.00008 -0.00018 D5 0.01219 0.00000 -0.00428 -0.00039 -0.00467 0.00752 D6 -3.12964 0.00000 -0.00425 -0.00035 -0.00461 -3.13425 D7 -3.12964 0.00000 -0.00425 -0.00035 -0.00461 -3.13425 D8 0.01171 0.00000 -0.00422 -0.00032 -0.00454 0.00717 D9 -0.02869 0.00000 0.01005 0.00093 0.01098 -0.01771 D10 3.10981 0.00000 0.01082 0.00119 0.01201 3.12182 D11 3.11537 0.00000 0.00928 0.00080 0.01008 3.12546 D12 -0.02931 0.00000 0.01005 0.00106 0.01112 -0.01819 D13 0.04051 0.00000 -0.01420 -0.00131 -0.01550 0.02501 D14 -3.09791 0.00000 -0.01499 -0.00158 -0.01657 -3.11447 D15 -3.09791 0.00000 -0.01499 -0.00158 -0.01657 -3.11447 D16 0.04686 0.00000 -0.01578 -0.00185 -0.01763 0.02923 D17 0.00353 0.00000 -0.00086 -0.00032 -0.00118 0.00235 D18 -3.13697 0.00001 -0.00124 -0.00035 -0.00159 -3.13856 D19 -3.14133 0.00000 -0.00005 -0.00004 -0.00009 -3.14142 D20 0.00135 0.00000 -0.00042 -0.00007 -0.00050 0.00086 D21 -0.02869 0.00000 0.01005 0.00093 0.01098 -0.01771 D22 3.11537 0.00000 0.00928 0.00080 0.01008 3.12546 D23 3.10981 0.00000 0.01082 0.00119 0.01201 3.12182 D24 -0.02931 0.00000 0.01005 0.00106 0.01112 -0.01819 D25 -3.14133 0.00000 -0.00005 -0.00004 -0.00009 -3.14142 D26 0.00135 0.00000 -0.00042 -0.00007 -0.00050 0.00086 D27 0.00353 0.00000 -0.00086 -0.00032 -0.00118 0.00235 D28 -3.13697 0.00001 -0.00124 -0.00035 -0.00159 -3.13856 D29 0.00208 0.00000 -0.00072 -0.00007 -0.00079 0.00129 D30 -3.13925 0.00000 -0.00075 -0.00011 -0.00086 -3.14012 D31 3.14108 0.00000 0.00009 0.00006 0.00015 3.14123 D32 -0.00026 0.00000 0.00005 0.00003 0.00008 -0.00018 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.038584 0.001800 NO RMS Displacement 0.011158 0.001200 NO Predicted change in Energy=-8.186873D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205834 -3.917818 -0.007777 2 6 0 -4.859104 -3.925545 -0.011187 3 6 0 -4.067578 -2.682851 0.002912 4 6 0 -4.819110 -1.399271 -0.002113 5 6 0 -6.290187 -1.481324 0.012028 6 6 0 -6.942563 -2.659522 0.008656 7 1 0 -2.169564 -3.664536 0.025533 8 1 0 -6.788180 -4.837617 -0.016857 9 1 0 -4.294978 -4.858166 -0.023074 10 6 0 -2.725294 -2.739079 0.021867 11 6 0 -4.211207 -0.201212 -0.021104 12 1 0 -6.827386 -0.532937 0.023914 13 1 0 -8.029683 -2.717191 0.017766 14 1 0 -4.746267 0.736347 -0.024770 15 1 0 -3.138874 -0.073852 -0.034897 16 1 0 -2.089411 -1.866284 0.035628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346757 0.000000 3 C 2.469291 1.473432 0.000000 4 C 2.875085 2.526607 1.487414 0.000000 5 C 2.438035 2.832447 2.526607 1.473431 0.000000 6 C 1.458201 2.438035 2.875086 2.469291 1.346757 7 H 4.044347 2.702425 2.136978 3.486013 4.663275 8 H 1.088686 2.133833 3.470603 3.962281 3.393160 9 H 2.129756 1.090028 2.187324 3.498444 3.922392 10 C 3.674842 2.441708 1.343595 2.485905 3.780279 11 C 4.218042 3.780281 2.485908 1.343597 2.441709 12 H 3.441621 3.922392 3.498444 2.187323 1.090028 13 H 2.183709 3.393160 3.962282 3.470603 2.133833 14 H 4.877692 4.663277 3.486014 2.136980 2.702426 15 H 4.917627 4.218446 2.769620 2.140328 3.451660 16 H 4.599524 3.451659 2.140327 2.769618 4.218445 6 7 8 9 10 6 C 0.000000 7 H 4.877690 0.000000 8 H 2.183709 4.765452 0.000000 9 H 3.441621 2.438135 2.493295 0.000000 10 C 4.218040 1.079500 4.573008 2.637509 0.000000 11 C 3.674844 4.020584 5.304438 4.657708 2.941182 12 H 2.129756 5.612684 4.305051 5.012276 4.657706 13 H 1.088686 5.936204 2.457384 4.305051 5.304435 14 H 4.044348 5.099970 5.936206 5.612685 4.020584 15 H 4.599526 3.719707 6.000934 4.922030 2.697722 16 H 4.917626 1.800066 5.559677 3.717437 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637510 0.000000 13 H 4.573010 2.493295 0.000000 14 H 1.079499 2.438136 4.765453 0.000000 15 H 1.079958 3.717437 5.559678 1.800066 0.000000 16 H 2.697722 4.922028 6.000933 3.719707 2.078258 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848808 -0.729036 0.009566 2 6 0 0.690531 -1.416151 0.014230 3 6 0 -0.620417 -0.743707 -0.001136 4 6 0 -0.620418 0.743705 0.001135 5 6 0 0.690528 1.416153 -0.014230 6 6 0 1.848806 0.729040 -0.009567 7 1 0 -1.762325 -2.549905 -0.020430 8 1 0 2.816093 -1.228533 0.019587 9 1 0 0.674930 -2.505979 0.028135 10 6 0 -1.750350 -1.470473 -0.018762 11 6 0 -1.750354 1.470470 0.018762 12 1 0 0.674925 2.505980 -0.028135 13 1 0 2.816090 1.228539 -0.019587 14 1 0 -1.762331 2.549902 0.020430 15 1 0 -2.740091 1.038591 0.033339 16 1 0 -2.740087 -1.038597 -0.033340 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177817 2.3558066 1.3602238 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672324868 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905233441E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007219 0.000004812 -0.000000063 2 6 -0.000006582 0.000002920 0.000000457 3 6 0.000019869 -0.000028344 -0.000001027 4 6 -0.000013727 0.000034039 0.000000957 5 6 -0.000000690 -0.000007322 -0.000000433 6 6 0.000007839 0.000004134 0.000000051 7 1 -0.000001711 -0.000000242 0.000000374 8 1 0.000000358 0.000000682 0.000000079 9 1 -0.000000559 0.000001095 0.000000231 10 6 -0.000008247 0.000007099 -0.000000898 11 6 0.000000724 -0.000013564 0.000000955 12 1 0.000000687 -0.000001028 -0.000000230 13 1 0.000000771 -0.000000017 -0.000000077 14 1 -0.000001020 -0.000001421 -0.000000374 15 1 -0.000002495 -0.000001412 0.000000162 16 1 -0.000002435 -0.000001431 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034039 RMS 0.000008087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018437 RMS 0.000004158 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 13 DE= -1.01D-07 DEPred=-8.19D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.67D-02 DXMaxT set to 5.18D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00003 0.00814 0.01004 0.01479 0.01768 Eigenvalues --- 0.01994 0.02184 0.02394 0.02495 0.02901 Eigenvalues --- 0.03095 0.04758 0.04782 0.08334 0.09002 Eigenvalues --- 0.10568 0.10947 0.11008 0.11029 0.11522 Eigenvalues --- 0.12098 0.15127 0.15672 0.15974 0.16097 Eigenvalues --- 0.17107 0.25767 0.26120 0.26828 0.27040 Eigenvalues --- 0.27088 0.27502 0.27725 0.27983 0.41322 Eigenvalues --- 0.44406 0.46033 0.54605 0.55390 0.58442 Eigenvalues --- 0.68288 0.77211 Eigenvalue 1 is 2.93D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38338 0.35605 0.35605 0.32872 -0.25939 D10 D24 D12 D21 D9 1 -0.25938 -0.23900 -0.23900 -0.23281 -0.23281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.94276891D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.13934 -1.64165 1.31119 -1.62712 0.81824 Iteration 1 RMS(Cart)= 0.01023292 RMS(Int)= 0.00002523 Iteration 2 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54499 R2 2.75560 0.00000 -0.00003 -0.00001 -0.00002 2.75558 R3 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R4 2.78438 -0.00001 -0.00006 0.00002 -0.00004 2.78434 R5 2.05985 0.00000 0.00002 -0.00001 0.00001 2.05987 R6 2.81081 0.00002 0.00007 0.00001 0.00008 2.81088 R7 2.53903 -0.00001 0.00002 -0.00001 0.00000 2.53903 R8 2.78438 -0.00001 -0.00006 0.00002 -0.00004 2.78434 R9 2.53903 -0.00002 0.00003 -0.00005 -0.00001 2.53902 R10 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54499 R11 2.05985 0.00000 0.00002 -0.00001 0.00001 2.05987 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04082 R15 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 A1 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A2 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12942 A3 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A4 2.13214 0.00000 0.00008 -0.00001 0.00005 2.13219 A5 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12049 A6 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A7 2.04470 0.00000 0.00008 0.00001 0.00005 2.04475 A8 2.09614 0.00001 -0.00007 0.00002 -0.00002 2.09612 A9 2.14234 0.00000 -0.00001 -0.00003 -0.00002 2.14232 A10 2.04470 0.00000 0.00009 0.00000 0.00005 2.04475 A11 2.14234 0.00000 -0.00001 -0.00003 -0.00002 2.14232 A12 2.09614 0.00001 -0.00007 0.00003 -0.00002 2.09612 A13 2.13214 0.00000 0.00008 -0.00001 0.00005 2.13219 A14 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A15 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12049 A16 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A17 2.04754 0.00000 0.00000 -0.00001 0.00000 2.04754 A18 2.12943 0.00000 -0.00001 -0.00001 -0.00001 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15866 0.00000 -0.00001 0.00000 0.00000 2.15866 A21 1.97109 0.00000 0.00000 0.00001 0.00001 1.97110 A22 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A23 2.15866 0.00000 -0.00001 0.00001 0.00000 2.15866 A24 1.97109 0.00000 0.00001 0.00000 0.00001 1.97110 D1 0.00129 0.00000 -0.00071 -0.00001 -0.00073 0.00057 D2 3.14123 0.00000 0.00019 0.00001 0.00020 3.14143 D3 -3.14011 0.00000 -0.00081 -0.00002 -0.00083 -3.14094 D4 -0.00018 0.00000 0.00009 0.00001 0.00010 -0.00008 D5 0.00752 0.00000 -0.00415 -0.00007 -0.00422 0.00329 D6 -3.13425 0.00000 -0.00407 -0.00006 -0.00413 -3.13838 D7 -3.13425 0.00000 -0.00407 -0.00006 -0.00413 -3.13838 D8 0.00717 0.00000 -0.00398 -0.00005 -0.00403 0.00314 D9 -0.01771 0.00000 0.00979 0.00016 0.00995 -0.00777 D10 3.12182 0.00000 0.01088 0.00021 0.01109 3.13292 D11 3.12546 0.00000 0.00893 0.00014 0.00907 3.13452 D12 -0.01819 0.00000 0.01003 0.00018 0.01021 -0.00798 D13 0.02501 0.00000 -0.01382 -0.00023 -0.01404 0.01096 D14 -3.11447 0.00000 -0.01495 -0.00028 -0.01522 -3.12970 D15 -3.11447 0.00000 -0.01495 -0.00028 -0.01522 -3.12970 D16 0.02923 0.00000 -0.01608 -0.00033 -0.01640 0.01283 D17 0.00235 0.00000 -0.00126 -0.00006 -0.00131 0.00103 D18 -3.13856 0.00000 -0.00163 -0.00006 -0.00170 -3.14026 D19 -3.14142 0.00000 -0.00010 -0.00001 -0.00010 -3.14152 D20 0.00086 0.00000 -0.00047 -0.00001 -0.00048 0.00037 D21 -0.01771 0.00000 0.00978 0.00016 0.00995 -0.00777 D22 3.12546 0.00000 0.00893 0.00014 0.00907 3.13452 D23 3.12182 0.00000 0.01088 0.00021 0.01109 3.13292 D24 -0.01819 0.00000 0.01003 0.00018 0.01021 -0.00798 D25 -3.14142 0.00000 -0.00010 -0.00001 -0.00010 -3.14152 D26 0.00086 0.00000 -0.00047 -0.00001 -0.00048 0.00037 D27 0.00235 0.00000 -0.00126 -0.00006 -0.00131 0.00103 D28 -3.13856 0.00000 -0.00163 -0.00006 -0.00170 -3.14026 D29 0.00129 0.00000 -0.00071 -0.00001 -0.00073 0.00057 D30 -3.14012 0.00000 -0.00081 -0.00002 -0.00083 -3.14094 D31 3.14123 0.00000 0.00019 0.00001 0.00020 3.14143 D32 -0.00018 0.00000 0.00009 0.00001 0.00010 -0.00008 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.035712 0.001800 NO RMS Displacement 0.010233 0.001200 NO Predicted change in Energy=-2.625213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205869 -3.917878 -0.002537 2 6 0 -4.859139 -3.925610 -0.003453 3 6 0 -4.067596 -2.682887 0.002139 4 6 0 -4.819150 -1.399267 -0.001340 5 6 0 -6.290262 -1.481322 0.004294 6 6 0 -6.942633 -2.659522 0.003415 7 1 0 -2.169462 -3.664524 0.013608 8 1 0 -6.788190 -4.837733 -0.006078 9 1 0 -4.295023 -4.858310 -0.007726 10 6 0 -2.725204 -2.739072 0.011071 11 6 0 -4.211159 -0.201142 -0.010308 12 1 0 -6.827534 -0.532905 0.008567 13 1 0 -8.029790 -2.717141 0.006987 14 1 0 -4.746208 0.736427 -0.012846 15 1 0 -3.138759 -0.073728 -0.015999 16 1 0 -2.089243 -1.866244 0.016730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469300 1.473409 0.000000 4 C 2.875134 2.526661 1.487456 0.000000 5 C 2.438027 2.832440 2.526660 1.473410 0.000000 6 C 1.458189 2.438026 2.875132 2.469300 1.346753 7 H 4.044383 2.702373 2.136973 3.486038 4.663416 8 H 1.088689 2.133826 3.470600 3.962347 3.393160 9 H 2.129736 1.090034 2.187301 3.498532 3.922394 10 C 3.674888 2.441672 1.343596 2.485929 3.780426 11 C 4.218182 3.780422 2.485925 1.343591 2.441668 12 H 3.441603 3.922394 3.498531 2.187301 1.090034 13 H 2.183700 3.393160 3.962345 3.470601 2.133826 14 H 4.877835 4.663414 3.486035 2.136970 2.702371 15 H 4.917808 4.218633 2.769616 2.140323 3.451623 16 H 4.599585 3.451626 2.140326 2.769618 4.218635 6 7 8 9 10 6 C 0.000000 7 H 4.877837 0.000000 8 H 2.183700 4.765444 0.000000 9 H 3.441603 2.437947 2.493253 0.000000 10 C 4.218186 1.079499 4.573021 2.637395 0.000000 11 C 3.674883 4.020462 5.304628 4.657923 2.941022 12 H 2.129735 5.612905 4.305033 5.012285 4.657928 13 H 1.088689 5.936415 2.457367 4.305033 5.304633 14 H 4.044381 5.099871 5.936413 5.612902 4.020462 15 H 4.599583 3.719440 6.001182 4.922320 2.697373 16 H 4.917810 1.800071 5.559709 3.717327 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637393 0.000000 13 H 4.573018 2.493252 0.000000 14 H 1.079499 2.437946 4.765442 0.000000 15 H 1.079958 3.717325 5.559707 1.800069 0.000000 16 H 2.697373 4.922322 6.001184 3.719439 2.077419 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848852 -0.729086 0.004196 2 6 0 0.690576 -1.416208 0.006242 3 6 0 -0.620400 -0.743726 -0.000496 4 6 0 -0.620398 0.743730 0.000496 5 6 0 0.690581 1.416205 -0.006242 6 6 0 1.848855 0.729079 -0.004196 7 1 0 -1.762440 -2.549917 -0.008962 8 1 0 2.816143 -1.228658 0.008588 9 1 0 0.675020 -2.506113 0.012338 10 6 0 -1.750449 -1.470486 -0.008230 11 6 0 -1.750440 1.470490 0.008230 12 1 0 0.675030 2.506111 -0.012338 13 1 0 2.816147 1.228648 -0.008588 14 1 0 -1.762430 2.549922 0.008962 15 1 0 -2.740263 1.038612 0.014627 16 1 0 -2.740269 -1.038601 -0.014627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179378 2.3558107 1.3601290 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671555390 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904871783E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001598 0.000001375 0.000000063 2 6 -0.000005706 -0.000006451 0.000000109 3 6 0.000010266 0.000002530 0.000000324 4 6 0.000004209 0.000001326 -0.000000273 5 6 -0.000008636 -0.000001833 -0.000000110 6 6 0.000001966 0.000000688 -0.000000060 7 1 -0.000000177 -0.000000127 0.000000082 8 1 0.000000342 0.000000851 -0.000000010 9 1 -0.000000423 0.000000963 -0.000000021 10 6 -0.000006717 0.000003930 -0.000000347 11 6 0.000003375 -0.000001413 0.000000295 12 1 0.000000621 -0.000000840 0.000000021 13 1 0.000000911 -0.000000117 0.000000009 14 1 -0.000000271 0.000000012 -0.000000082 15 1 -0.000000760 -0.000000217 0.000000126 16 1 -0.000000599 -0.000000677 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010266 RMS 0.000002784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007620 RMS 0.000001662 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 6 7 8 9 10 11 12 13 14 DE= -3.62D-08 DEPred=-2.63D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.27D-02 DXMaxT set to 5.18D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00002 0.00814 0.01004 0.01479 0.01776 Eigenvalues --- 0.01991 0.02184 0.02400 0.02495 0.02901 Eigenvalues --- 0.03095 0.04758 0.04774 0.08335 0.08769 Eigenvalues --- 0.10565 0.10947 0.11007 0.11015 0.11512 Eigenvalues --- 0.12098 0.14298 0.15127 0.15743 0.16098 Eigenvalues --- 0.17109 0.25768 0.26036 0.26820 0.27040 Eigenvalues --- 0.27086 0.27502 0.27727 0.27983 0.41752 Eigenvalues --- 0.44436 0.45348 0.53518 0.55435 0.58441 Eigenvalues --- 0.68959 0.78739 Eigenvalue 1 is 1.81D-05 Eigenvector: D16 D14 D15 D13 D10 1 0.38415 0.35619 0.35619 0.32824 -0.25968 D23 D12 D24 D9 D21 1 -0.25967 -0.23903 -0.23903 -0.23250 -0.23249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.08621783D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.51737 -0.78896 0.40694 -0.08334 -0.05200 Iteration 1 RMS(Cart)= 0.00423742 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78434 0.00001 0.00000 0.00001 0.00001 2.78435 R5 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53903 -0.00001 0.00001 -0.00002 -0.00001 2.53902 R8 2.78434 0.00001 0.00000 0.00001 0.00001 2.78435 R9 2.53902 0.00000 0.00000 0.00001 0.00001 2.53903 R10 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R11 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00002 0.00000 0.00001 2.13219 A5 2.12049 0.00000 -0.00001 0.00001 0.00000 2.12049 A6 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A7 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A8 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09611 A9 2.14232 0.00000 -0.00001 -0.00001 0.00000 2.14231 A10 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A11 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A12 2.09612 0.00000 -0.00002 0.00001 -0.00001 2.09611 A13 2.13219 0.00000 0.00002 -0.00001 0.00000 2.13219 A14 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A15 2.12049 0.00000 -0.00001 0.00001 0.00000 2.12049 A16 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00001 0.00000 2.15867 A21 1.97110 0.00000 0.00000 -0.00001 0.00000 1.97110 A22 2.15342 0.00000 0.00000 -0.00001 0.00000 2.15342 A23 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A24 1.97110 0.00000 0.00000 0.00001 0.00000 1.97110 D1 0.00057 0.00000 -0.00030 0.00000 -0.00030 0.00027 D2 3.14143 0.00000 0.00008 0.00000 0.00009 3.14152 D3 -3.14094 0.00000 -0.00034 0.00000 -0.00034 -3.14129 D4 -0.00008 0.00000 0.00004 0.00000 0.00004 -0.00004 D5 0.00329 0.00000 -0.00174 -0.00001 -0.00175 0.00155 D6 -3.13838 0.00000 -0.00170 -0.00001 -0.00170 -3.14008 D7 -3.13838 0.00000 -0.00170 -0.00001 -0.00170 -3.14008 D8 0.00314 0.00000 -0.00166 -0.00001 -0.00166 0.00148 D9 -0.00777 0.00000 0.00410 0.00002 0.00411 -0.00365 D10 3.13292 0.00000 0.00458 0.00002 0.00460 3.13752 D11 3.13452 0.00000 0.00373 0.00001 0.00375 3.13827 D12 -0.00798 0.00000 0.00421 0.00002 0.00423 -0.00375 D13 0.01096 0.00000 -0.00578 -0.00002 -0.00581 0.00515 D14 -3.12970 0.00000 -0.00628 -0.00003 -0.00631 -3.13600 D15 -3.12970 0.00000 -0.00628 -0.00003 -0.00631 -3.13600 D16 0.01283 0.00000 -0.00677 -0.00003 -0.00680 0.00603 D17 0.00103 0.00000 -0.00054 -0.00001 -0.00055 0.00048 D18 -3.14026 0.00000 -0.00070 -0.00001 -0.00071 -3.14097 D19 -3.14152 0.00000 -0.00003 0.00000 -0.00004 -3.14156 D20 0.00037 0.00000 -0.00020 0.00000 -0.00020 0.00017 D21 -0.00777 0.00000 0.00410 0.00002 0.00411 -0.00365 D22 3.13452 0.00000 0.00373 0.00001 0.00375 3.13827 D23 3.13292 0.00000 0.00458 0.00002 0.00460 3.13752 D24 -0.00798 0.00000 0.00421 0.00002 0.00423 -0.00375 D25 -3.14152 0.00000 -0.00003 0.00000 -0.00004 -3.14156 D26 0.00037 0.00000 -0.00020 0.00000 -0.00020 0.00017 D27 0.00103 0.00000 -0.00054 -0.00001 -0.00055 0.00048 D28 -3.14026 0.00000 -0.00070 -0.00001 -0.00071 -3.14097 D29 0.00057 0.00000 -0.00030 0.00000 -0.00030 0.00027 D30 -3.14094 0.00000 -0.00034 0.00000 -0.00034 -3.14129 D31 3.14143 0.00000 0.00008 0.00000 0.00009 3.14152 D32 -0.00008 0.00000 0.00004 0.00000 0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014799 0.001800 NO RMS Displacement 0.004237 0.001200 NO Predicted change in Energy=-5.251271D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205878 -3.917889 -0.000367 2 6 0 -4.859149 -3.925625 -0.000248 3 6 0 -4.067598 -2.682890 0.001823 4 6 0 -4.819155 -1.399270 -0.001023 5 6 0 -6.290280 -1.481325 0.001090 6 6 0 -6.942646 -2.659526 0.001245 7 1 0 -2.169442 -3.664519 0.008673 8 1 0 -6.788196 -4.837751 -0.001618 9 1 0 -4.295034 -4.858333 -0.001372 10 6 0 -2.725191 -2.739069 0.006601 11 6 0 -4.211145 -0.201125 -0.005838 12 1 0 -6.827559 -0.532905 0.002212 13 1 0 -8.029808 -2.717140 0.002527 14 1 0 -4.746193 0.736445 -0.007911 15 1 0 -3.138735 -0.073700 -0.008168 16 1 0 -2.089211 -1.866239 0.008899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469306 1.473414 0.000000 4 C 2.875142 2.526671 1.487456 0.000000 5 C 2.438026 2.832444 2.526673 1.473413 0.000000 6 C 1.458187 2.438026 2.875144 2.469305 1.346751 7 H 4.044390 2.702366 2.136969 3.486032 4.663442 8 H 1.088688 2.133823 3.470604 3.962357 3.393158 9 H 2.129733 1.090033 2.187302 3.498545 3.922396 10 C 3.674894 2.441668 1.343590 2.485921 3.780451 11 C 4.218213 3.780455 2.485925 1.343596 2.441672 12 H 3.441600 3.922396 3.498546 2.187301 1.090033 13 H 2.183696 3.393158 3.962359 3.470604 2.133823 14 H 4.877865 4.663445 3.486035 2.136973 2.702368 15 H 4.917847 4.218675 2.769614 2.140327 3.451627 16 H 4.599598 3.451625 2.140323 2.769612 4.218672 6 7 8 9 10 6 C 0.000000 7 H 4.877862 0.000000 8 H 2.183696 4.765445 0.000000 9 H 3.441600 2.437915 2.493248 0.000000 10 C 4.218209 1.079499 4.573024 2.637376 0.000000 11 C 3.674899 4.020430 5.304669 4.657966 2.940982 12 H 2.129733 5.612940 4.305028 5.012287 4.657961 13 H 1.088688 5.936451 2.457358 4.305028 5.304664 14 H 4.044393 5.099843 5.936454 5.612943 4.020430 15 H 4.599601 3.719381 6.001233 4.922376 2.697300 16 H 4.917845 1.800069 5.559718 3.717309 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637378 0.000000 13 H 4.573028 2.493248 0.000000 14 H 1.079499 2.437917 4.765448 0.000000 15 H 1.079957 3.717311 5.559720 1.800071 0.000000 16 H 2.697300 4.922374 6.001231 3.719381 2.077255 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848865 -0.729087 0.001972 2 6 0 0.690595 -1.416218 0.002934 3 6 0 -0.620396 -0.743730 -0.000234 4 6 0 -0.620398 0.743726 0.000234 5 6 0 0.690589 1.416220 -0.002934 6 6 0 1.848862 0.729094 -0.001972 7 1 0 -1.762453 -2.549921 -0.004214 8 1 0 2.816159 -1.228667 0.004037 9 1 0 0.675048 -2.506136 0.005800 10 6 0 -1.750460 -1.470488 -0.003868 11 6 0 -1.750470 1.470483 0.003868 12 1 0 0.675038 2.506138 -0.005800 13 1 0 2.816154 1.228678 -0.004037 14 1 0 -1.762465 2.549916 0.004214 15 1 0 -2.740305 1.038599 0.006873 16 1 0 -2.740298 -1.038610 -0.006873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179754 2.3558043 1.3601106 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671120420 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904811531E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000320 0.000000470 0.000000003 2 6 -0.000002230 -0.000003120 0.000000134 3 6 -0.000000342 0.000001362 -0.000000058 4 6 0.000004413 0.000006184 0.000000030 5 6 -0.000003586 -0.000000445 -0.000000134 6 6 0.000000603 0.000000124 -0.000000004 7 1 -0.000000021 -0.000000111 0.000000008 8 1 0.000000118 0.000000376 -0.000000004 9 1 -0.000000160 0.000000426 0.000000006 10 6 0.000002068 0.000001729 -0.000000115 11 6 -0.000001088 -0.000006154 0.000000145 12 1 0.000000308 -0.000000348 -0.000000006 13 1 0.000000384 -0.000000084 0.000000005 14 1 -0.000000025 -0.000000080 -0.000000008 15 1 -0.000000476 -0.000000105 0.000000000 16 1 -0.000000286 -0.000000223 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006373 RMS 0.000001021 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 6 7 8 9 10 11 12 13 14 15 DE= -6.03D-09 DEPred=-5.25D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.77D-02 DXMaxT set to 5.18D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00001 0.00814 0.01003 0.01479 0.01772 Eigenvalues --- 0.01965 0.02184 0.02385 0.02495 0.02901 Eigenvalues --- 0.03095 0.04758 0.04765 0.08210 0.08353 Eigenvalues --- 0.10513 0.10912 0.10948 0.11009 0.11509 Eigenvalues --- 0.12099 0.12445 0.15128 0.15754 0.16116 Eigenvalues --- 0.17132 0.25774 0.25932 0.26799 0.27041 Eigenvalues --- 0.27065 0.27503 0.27749 0.27979 0.41172 Eigenvalues --- 0.44407 0.44856 0.52272 0.56457 0.58444 Eigenvalues --- 0.68424 0.79680 Eigenvalue 1 is 1.39D-05 Eigenvector: D16 D15 D14 D13 D10 1 0.38411 0.35620 0.35620 0.32830 -0.25968 D23 D12 D24 D9 D21 1 -0.25968 -0.23900 -0.23899 -0.23256 -0.23255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.16134653D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01392 0.38296 -0.67746 0.40183 -0.12124 Iteration 1 RMS(Cart)= 0.00237755 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53903 -0.00001 -0.00001 0.00000 -0.00001 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A8 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A9 2.14231 0.00000 -0.00001 0.00000 0.00000 2.14231 A10 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A11 2.14231 0.00000 -0.00001 0.00000 0.00000 2.14231 A12 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A13 2.13219 0.00000 0.00001 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00027 0.00000 -0.00017 0.00000 -0.00017 0.00010 D2 3.14152 0.00000 0.00005 0.00000 0.00005 3.14156 D3 -3.14129 0.00000 -0.00020 0.00000 -0.00019 -3.14148 D4 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D5 0.00155 0.00000 -0.00099 0.00001 -0.00098 0.00057 D6 -3.14008 0.00000 -0.00096 0.00001 -0.00096 -3.14104 D7 -3.14008 0.00000 -0.00096 0.00001 -0.00096 -3.14104 D8 0.00148 0.00000 -0.00094 0.00000 -0.00093 0.00054 D9 -0.00365 0.00000 0.00233 -0.00002 0.00231 -0.00134 D10 3.13752 0.00000 0.00260 -0.00002 0.00258 3.14010 D11 3.13827 0.00000 0.00212 -0.00001 0.00210 3.14037 D12 -0.00375 0.00000 0.00239 -0.00002 0.00237 -0.00138 D13 0.00515 0.00000 -0.00328 0.00002 -0.00326 0.00189 D14 -3.13600 0.00000 -0.00357 0.00003 -0.00354 -3.13954 D15 -3.13600 0.00000 -0.00357 0.00003 -0.00354 -3.13954 D16 0.00603 0.00000 -0.00385 0.00004 -0.00381 0.00221 D17 0.00048 0.00000 -0.00031 0.00001 -0.00031 0.00018 D18 -3.14097 0.00000 -0.00040 0.00001 -0.00039 -3.14136 D19 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D20 0.00017 0.00000 -0.00011 0.00000 -0.00011 0.00006 D21 -0.00365 0.00000 0.00233 -0.00002 0.00231 -0.00134 D22 3.13827 0.00000 0.00212 -0.00001 0.00210 3.14037 D23 3.13752 0.00000 0.00260 -0.00002 0.00258 3.14010 D24 -0.00375 0.00000 0.00239 -0.00002 0.00237 -0.00138 D25 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D26 0.00017 0.00000 -0.00011 0.00000 -0.00011 0.00006 D27 0.00048 0.00000 -0.00031 0.00001 -0.00031 0.00018 D28 -3.14097 0.00000 -0.00040 0.00001 -0.00039 -3.14136 D29 0.00027 0.00000 -0.00017 0.00000 -0.00017 0.00010 D30 -3.14129 0.00000 -0.00020 0.00000 -0.00019 -3.14148 D31 3.14152 0.00000 0.00005 0.00000 0.00005 3.14156 D32 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008298 0.001800 NO RMS Displacement 0.002378 0.001200 NO Predicted change in Energy=-1.459491D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205882 -3.917891 0.000850 2 6 0 -4.859154 -3.925628 0.001549 3 6 0 -4.067600 -2.682891 0.001644 4 6 0 -4.819156 -1.399270 -0.000845 5 6 0 -6.290285 -1.481327 -0.000708 6 6 0 -6.942650 -2.659527 0.000027 7 1 0 -2.169434 -3.664517 0.005902 8 1 0 -6.788201 -4.837753 0.000886 9 1 0 -4.295038 -4.858336 0.002195 10 6 0 -2.725184 -2.739067 0.004093 11 6 0 -4.211143 -0.201123 -0.003330 12 1 0 -6.827564 -0.532907 -0.001354 13 1 0 -8.029812 -2.717142 0.000023 14 1 0 -4.746188 0.736450 -0.005139 15 1 0 -3.138731 -0.073693 -0.003777 16 1 0 -2.089202 -1.866237 0.004508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346750 0.000000 3 C 2.469307 1.473416 0.000000 4 C 2.875145 2.526676 1.487456 0.000000 5 C 2.438026 2.832446 2.526676 1.473416 0.000000 6 C 1.458186 2.438026 2.875145 2.469307 1.346750 7 H 4.044395 2.702367 2.136970 3.486032 4.663451 8 H 1.088688 2.133822 3.470605 3.962361 3.393158 9 H 2.129732 1.090032 2.187302 3.498549 3.922398 10 C 3.674900 2.441671 1.343593 2.485920 3.780460 11 C 4.218217 3.780460 2.485920 1.343592 2.441671 12 H 3.441600 3.922398 3.498549 2.187302 1.090032 13 H 2.183695 3.393158 3.962361 3.470606 2.133822 14 H 4.877871 4.663451 3.486031 2.136970 2.702367 15 H 4.917854 4.218682 2.769609 2.140325 3.451628 16 H 4.599603 3.451628 2.140325 2.769609 4.218683 6 7 8 9 10 6 C 0.000000 7 H 4.877871 0.000000 8 H 2.183695 4.765450 0.000000 9 H 3.441600 2.437911 2.493248 0.000000 10 C 4.218218 1.079499 4.573029 2.637374 0.000000 11 C 3.674900 4.020418 5.304675 4.657971 2.940968 12 H 2.129732 5.612951 4.305026 5.012288 4.657971 13 H 1.088688 5.936463 2.457355 4.305027 5.304675 14 H 4.044395 5.099832 5.936463 5.612950 4.020418 15 H 4.599603 3.719361 6.001243 4.922386 2.697277 16 H 4.917854 1.800070 5.559722 3.717308 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637374 0.000000 13 H 4.573029 2.493248 0.000000 14 H 1.079499 2.437911 4.765450 0.000000 15 H 1.079957 3.717307 5.559722 1.800070 0.000000 16 H 2.697277 4.922386 6.001243 3.719361 2.077208 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848866 -0.729093 0.000724 2 6 0 0.690596 -1.416223 0.001078 3 6 0 -0.620397 -0.743728 -0.000086 4 6 0 -0.620397 0.743728 0.000086 5 6 0 0.690597 1.416222 -0.001078 6 6 0 1.848866 0.729092 -0.000724 7 1 0 -1.762468 -2.549916 -0.001548 8 1 0 2.816160 -1.228677 0.001483 9 1 0 0.675047 -2.506143 0.002130 10 6 0 -1.750471 -1.470483 -0.001421 11 6 0 -1.750470 1.470483 0.001421 12 1 0 0.675048 2.506143 -0.002130 13 1 0 2.816160 1.228676 -0.001483 14 1 0 -1.762467 2.549916 0.001548 15 1 0 -2.740310 1.038601 0.002524 16 1 0 -2.740311 -1.038601 -0.002524 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179879 2.3558012 1.3601061 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671058447 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904796772E-01 A.U. after 8 cycles NFock= 7 Conv=0.99D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000273 0.000000103 0.000000005 2 6 -0.000000942 -0.000001247 0.000000051 3 6 0.000002093 -0.000000150 0.000000004 4 6 0.000000686 0.000001428 -0.000000004 5 6 -0.000001564 -0.000000184 -0.000000055 6 6 0.000000206 0.000000156 0.000000000 7 1 -0.000000042 -0.000000011 0.000000005 8 1 0.000000043 0.000000169 -0.000000003 9 1 -0.000000066 0.000000204 -0.000000001 10 6 -0.000001128 0.000001009 -0.000000058 11 6 0.000000560 -0.000001013 0.000000058 12 1 0.000000144 -0.000000155 -0.000000001 13 1 0.000000169 -0.000000044 0.000000002 14 1 -0.000000036 -0.000000021 -0.000000006 15 1 -0.000000209 -0.000000096 -0.000000003 16 1 -0.000000188 -0.000000147 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001393 RMS 0.000000371 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.48D-09 DEPred=-1.46D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.93D-03 DXMaxT set to 5.18D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00001 0.00814 0.01001 0.01479 0.01745 Eigenvalues --- 0.01885 0.02184 0.02349 0.02495 0.02901 Eigenvalues --- 0.03095 0.04743 0.04758 0.07549 0.08374 Eigenvalues --- 0.10429 0.10778 0.10948 0.11008 0.11473 Eigenvalues --- 0.11910 0.12101 0.15128 0.15796 0.16135 Eigenvalues --- 0.17159 0.25780 0.25826 0.26788 0.27042 Eigenvalues --- 0.27055 0.27503 0.27772 0.27965 0.40952 Eigenvalues --- 0.43173 0.45227 0.51529 0.57765 0.58453 Eigenvalues --- 0.67280 0.79921 Eigenvalue 1 is 1.31D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38419 0.35622 0.35621 0.32824 -0.25972 D10 D24 D12 D21 D9 1 -0.25970 -0.23901 -0.23900 -0.23252 -0.23251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.98353484D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.26956 -0.10002 -0.17254 0.01211 -0.00911 Iteration 1 RMS(Cart)= 0.00139595 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 0.00000 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 0.00000 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A13 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00010 0.00000 -0.00010 0.00000 -0.00010 0.00000 D2 3.14156 0.00000 0.00003 0.00000 0.00003 -3.14159 D3 -3.14148 0.00000 -0.00012 0.00000 -0.00011 3.14159 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 0.00057 0.00000 -0.00059 0.00001 -0.00058 -0.00001 D6 -3.14104 0.00000 -0.00058 0.00001 -0.00056 3.14159 D7 -3.14104 0.00000 -0.00058 0.00001 -0.00056 3.14159 D8 0.00054 0.00000 -0.00056 0.00001 -0.00055 -0.00001 D9 -0.00134 0.00000 0.00139 -0.00003 0.00136 0.00002 D10 3.14010 0.00000 0.00155 -0.00004 0.00151 -3.14158 D11 3.14037 0.00000 0.00127 -0.00003 0.00124 -3.14158 D12 -0.00138 0.00000 0.00143 -0.00003 0.00139 0.00002 D13 0.00189 0.00000 -0.00196 0.00005 -0.00192 -0.00002 D14 -3.13954 0.00000 -0.00213 0.00005 -0.00208 3.14157 D15 -3.13954 0.00000 -0.00213 0.00005 -0.00208 3.14157 D16 0.00221 0.00000 -0.00229 0.00005 -0.00224 -0.00002 D17 0.00018 0.00000 -0.00018 0.00000 -0.00018 0.00000 D18 -3.14136 0.00000 -0.00024 0.00001 -0.00023 3.14159 D19 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D20 0.00006 0.00000 -0.00007 0.00000 -0.00006 0.00000 D21 -0.00134 0.00000 0.00139 -0.00003 0.00136 0.00002 D22 3.14037 0.00000 0.00127 -0.00003 0.00124 -3.14158 D23 3.14010 0.00000 0.00155 -0.00004 0.00151 -3.14158 D24 -0.00138 0.00000 0.00143 -0.00003 0.00139 0.00002 D25 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D26 0.00006 0.00000 -0.00007 0.00000 -0.00006 0.00000 D27 0.00018 0.00000 -0.00018 0.00000 -0.00018 0.00000 D28 -3.14136 0.00000 -0.00024 0.00001 -0.00023 3.14159 D29 0.00010 0.00000 -0.00010 0.00000 -0.00010 0.00000 D30 -3.14148 0.00000 -0.00012 0.00000 -0.00011 3.14159 D31 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D32 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.004871 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-2.326127D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.678 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1657 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4953 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0985 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7452 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1562 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7452 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0985 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1657 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4953 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.382 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9356 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.382 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0056 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0016 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0064 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0326 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0318 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0318 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0311 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0768 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0858 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.07 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0789 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1085 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.1177 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.1177 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.1269 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0102 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 180.0131 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0036 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0768 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -180.07 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -180.0858 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.0789 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9993 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0036 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0102 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0131 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0056 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 180.0064 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9984 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.205882 -3.917891 0.000850 2 6 0 -4.859154 -3.925628 0.001549 3 6 0 -4.067600 -2.682891 0.001644 4 6 0 -4.819156 -1.399270 -0.000845 5 6 0 -6.290285 -1.481327 -0.000708 6 6 0 -6.942650 -2.659527 0.000027 7 1 0 -2.169434 -3.664517 0.005902 8 1 0 -6.788201 -4.837753 0.000886 9 1 0 -4.295038 -4.858336 0.002195 10 6 0 -2.725184 -2.739067 0.004093 11 6 0 -4.211143 -0.201123 -0.003330 12 1 0 -6.827564 -0.532907 -0.001354 13 1 0 -8.029812 -2.717142 0.000023 14 1 0 -4.746188 0.736450 -0.005139 15 1 0 -3.138731 -0.073693 -0.003777 16 1 0 -2.089202 -1.866237 0.004508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346750 0.000000 3 C 2.469307 1.473416 0.000000 4 C 2.875145 2.526676 1.487456 0.000000 5 C 2.438026 2.832446 2.526676 1.473416 0.000000 6 C 1.458186 2.438026 2.875145 2.469307 1.346750 7 H 4.044395 2.702367 2.136970 3.486032 4.663451 8 H 1.088688 2.133822 3.470605 3.962361 3.393158 9 H 2.129732 1.090032 2.187302 3.498549 3.922398 10 C 3.674900 2.441671 1.343593 2.485920 3.780460 11 C 4.218217 3.780460 2.485920 1.343592 2.441671 12 H 3.441600 3.922398 3.498549 2.187302 1.090032 13 H 2.183695 3.393158 3.962361 3.470606 2.133822 14 H 4.877871 4.663451 3.486031 2.136970 2.702367 15 H 4.917854 4.218682 2.769609 2.140325 3.451628 16 H 4.599603 3.451628 2.140325 2.769609 4.218683 6 7 8 9 10 6 C 0.000000 7 H 4.877871 0.000000 8 H 2.183695 4.765450 0.000000 9 H 3.441600 2.437911 2.493248 0.000000 10 C 4.218218 1.079499 4.573029 2.637374 0.000000 11 C 3.674900 4.020418 5.304675 4.657971 2.940968 12 H 2.129732 5.612951 4.305026 5.012288 4.657971 13 H 1.088688 5.936463 2.457355 4.305027 5.304675 14 H 4.044395 5.099832 5.936463 5.612950 4.020418 15 H 4.599603 3.719361 6.001243 4.922386 2.697277 16 H 4.917854 1.800070 5.559722 3.717308 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637374 0.000000 13 H 4.573029 2.493248 0.000000 14 H 1.079499 2.437911 4.765450 0.000000 15 H 1.079957 3.717307 5.559722 1.800070 0.000000 16 H 2.697277 4.922386 6.001243 3.719361 2.077208 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848866 -0.729093 0.000724 2 6 0 0.690596 -1.416223 0.001078 3 6 0 -0.620397 -0.743728 -0.000086 4 6 0 -0.620397 0.743728 0.000086 5 6 0 0.690597 1.416222 -0.001078 6 6 0 1.848866 0.729092 -0.000724 7 1 0 -1.762468 -2.549916 -0.001548 8 1 0 2.816160 -1.228677 0.001483 9 1 0 0.675047 -2.506143 0.002130 10 6 0 -1.750471 -1.470483 -0.001421 11 6 0 -1.750470 1.470483 0.001421 12 1 0 0.675048 2.506143 -0.002130 13 1 0 2.816160 1.228676 -0.001483 14 1 0 -1.762467 2.549916 0.001548 15 1 0 -2.740310 1.038601 0.002524 16 1 0 -2.740311 -1.038601 -0.002524 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179879 2.3558012 1.3601061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 2 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 3 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 4 1PZ -0.00007 -0.00006 0.00007 -0.00018 -0.00010 5 2 C 1S 0.35014 0.13724 0.37811 -0.28293 -0.21153 6 1PX -0.00345 0.17978 -0.03911 -0.19295 0.15748 7 1PY 0.11790 0.05534 0.00093 -0.01403 -0.01200 8 1PZ -0.00012 0.00001 -0.00007 -0.00009 0.00002 9 3 C 1S 0.39200 -0.30080 0.30431 0.14478 -0.16613 10 1PX 0.05117 0.18270 0.00277 -0.16519 -0.24532 11 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 12 1PZ 0.00001 0.00011 -0.00004 -0.00025 -0.00020 13 4 C 1S 0.39200 -0.30080 -0.30430 -0.14478 -0.16613 14 1PX 0.05117 0.18270 -0.00277 0.16519 -0.24532 15 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 16 1PZ -0.00001 -0.00011 -0.00004 -0.00025 0.00020 17 5 C 1S 0.35014 0.13724 -0.37812 0.28293 -0.21153 18 1PX -0.00345 0.17978 0.03911 0.19295 0.15748 19 1PY -0.11790 -0.05534 0.00094 -0.01403 0.01200 20 1PZ 0.00012 -0.00001 -0.00007 -0.00009 -0.00002 21 6 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 22 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 23 1PY -0.04673 -0.06063 -0.11961 0.18980 -0.12393 24 1PZ 0.00007 0.00006 0.00007 -0.00018 0.00010 25 7 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 26 8 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 27 9 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 28 10 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29555 29 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10976 30 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 31 1PZ 0.00010 -0.00011 0.00012 0.00002 -0.00009 32 11 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29555 33 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10976 34 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 35 1PZ -0.00010 0.00011 0.00012 0.00002 0.00009 36 12 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 37 13 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 38 14 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.09115 0.23902 0.02955 0.02954 0.18601 2 1PX 0.10723 0.08586 0.35387 0.11229 0.14405 3 1PY 0.20439 -0.14436 -0.13955 0.30650 -0.08102 4 1PZ -0.00016 0.00018 0.00018 -0.00032 0.00004 5 2 C 1S -0.27468 -0.14275 0.00849 -0.07179 -0.17402 6 1PX -0.03763 0.28508 -0.06669 -0.28397 0.02425 7 1PY 0.20850 0.01812 -0.28320 0.09945 0.21996 8 1PZ -0.00015 0.00005 0.00022 -0.00030 -0.00036 9 3 C 1S 0.22572 -0.19670 0.09983 0.02533 0.21254 10 1PX -0.03482 -0.16371 -0.13656 0.17010 -0.14839 11 1PY 0.30888 0.11170 -0.08514 -0.25906 -0.08052 12 1PZ -0.00001 -0.00031 0.00000 0.00002 -0.00045 13 4 C 1S 0.22572 0.19670 0.09983 0.02533 -0.21254 14 1PX -0.03482 0.16371 -0.13656 0.17010 0.14839 15 1PY -0.30888 0.11170 0.08514 0.25906 -0.08052 16 1PZ 0.00001 -0.00031 0.00000 -0.00002 -0.00045 17 5 C 1S -0.27468 0.14275 0.00849 -0.07179 0.17402 18 1PX -0.03763 -0.28508 -0.06669 -0.28397 -0.02425 19 1PY -0.20850 0.01812 0.28320 -0.09945 0.21996 20 1PZ 0.00015 0.00005 -0.00022 0.00030 -0.00036 21 6 C 1S 0.09115 -0.23902 0.02955 0.02954 -0.18601 22 1PX 0.10723 -0.08586 0.35387 0.11229 -0.14405 23 1PY -0.20439 -0.14436 0.13955 -0.30650 -0.08102 24 1PZ 0.00016 0.00018 -0.00018 0.00032 0.00004 25 7 H 1S -0.18708 0.16679 -0.10404 0.19947 -0.19282 26 8 H 1S 0.04313 0.19636 0.26435 -0.01026 0.20805 27 9 H 1S -0.25025 -0.07866 0.18662 -0.09022 -0.24463 28 10 C 1S -0.17155 0.25638 -0.08905 0.03320 -0.03288 29 1PX 0.05834 -0.21607 0.26024 0.18566 0.26359 30 1PY 0.17951 -0.06772 0.09439 -0.29041 0.24923 31 1PZ 0.00008 -0.00032 0.00036 0.00009 0.00020 32 11 C 1S -0.17155 -0.25638 -0.08905 0.03320 0.03288 33 1PX 0.05834 0.21607 0.26024 0.18566 -0.26359 34 1PY -0.17951 -0.06772 -0.09439 0.29041 0.24923 35 1PZ -0.00008 -0.00032 -0.00036 -0.00009 0.00020 36 12 H 1S -0.25025 0.07866 0.18662 -0.09022 0.24463 37 13 H 1S 0.04313 -0.19636 0.26435 -0.01026 -0.20805 38 14 H 1S -0.18708 -0.16679 -0.10404 0.19947 0.19282 39 15 H 1S -0.07727 -0.21247 -0.18370 -0.17961 0.11030 40 16 H 1S -0.07727 0.21247 -0.18370 -0.17961 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02979 0.05117 -0.06319 -0.00001 0.01585 2 1PX -0.30936 -0.28029 -0.13710 -0.00021 0.01295 3 1PY 0.02599 0.07378 0.01608 0.00036 0.39485 4 1PZ -0.00035 -0.00018 -0.00090 0.35648 -0.00039 5 2 C 1S 0.06600 -0.02590 0.07048 0.00014 0.07025 6 1PX 0.03296 0.20803 0.10469 -0.00019 -0.19900 7 1PY 0.45477 0.05472 -0.10561 0.00049 -0.16508 8 1PZ -0.00062 -0.00013 -0.00076 0.36468 0.00012 9 3 C 1S 0.04423 -0.05556 0.00972 0.00026 -0.06539 10 1PX 0.17413 -0.31506 -0.15116 -0.00042 0.01677 11 1PY 0.01938 -0.23686 0.04274 0.00005 -0.17649 12 1PZ -0.00009 -0.00032 -0.00144 0.41189 0.00012 13 4 C 1S -0.04423 -0.05556 -0.00972 -0.00026 -0.06539 14 1PX -0.17413 -0.31506 0.15116 0.00042 0.01677 15 1PY 0.01938 0.23686 0.04274 0.00005 0.17649 16 1PZ -0.00009 0.00032 -0.00144 0.41189 -0.00012 17 5 C 1S -0.06600 -0.02590 -0.07048 -0.00014 0.07025 18 1PX -0.03296 0.20803 -0.10469 0.00019 -0.19900 19 1PY 0.45477 -0.05472 -0.10561 0.00049 0.16508 20 1PZ -0.00062 0.00013 -0.00076 0.36468 -0.00012 21 6 C 1S -0.02979 0.05117 0.06319 0.00001 0.01585 22 1PX 0.30936 -0.28029 0.13710 0.00021 0.01295 23 1PY 0.02599 -0.07378 0.01608 0.00036 -0.39485 24 1PZ -0.00035 0.00018 -0.00090 0.35648 0.00039 25 7 H 1S 0.02596 -0.08295 -0.30747 -0.00097 -0.23307 26 8 H 1S -0.19271 -0.18435 -0.13434 -0.00008 -0.12224 27 9 H 1S -0.29603 -0.06035 0.10468 -0.00006 0.16438 28 10 C 1S 0.02313 0.02342 0.03965 0.00020 -0.02882 29 1PX -0.14705 0.33692 -0.17546 -0.00116 -0.13742 30 1PY -0.02950 0.12029 0.45639 0.00142 0.29349 31 1PZ -0.00034 0.00041 -0.00099 0.26510 -0.00002 32 11 C 1S -0.02313 0.02342 -0.03965 -0.00020 -0.02882 33 1PX 0.14705 0.33692 0.17546 0.00116 -0.13742 34 1PY -0.02950 -0.12029 0.45639 0.00142 -0.29349 35 1PZ -0.00034 -0.00041 -0.00099 0.26510 0.00002 36 12 H 1S 0.29603 -0.06035 -0.10468 0.00006 0.16438 37 13 H 1S 0.19271 -0.18436 0.13434 0.00008 -0.12224 38 14 H 1S -0.02596 -0.08295 0.30747 0.00097 -0.23307 39 15 H 1S -0.09669 -0.18693 -0.24680 -0.00101 0.18451 40 16 H 1S 0.09669 -0.18693 0.24680 0.00101 0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.02577 0.01980 -0.00004 -0.00001 0.00001 2 1PX -0.29237 -0.06094 -0.00001 0.00003 0.00005 3 1PY -0.00807 0.28096 0.00047 0.00018 -0.00036 4 1PZ 0.00052 0.00009 0.44476 -0.26138 -0.32264 5 2 C 1S -0.02342 -0.02986 0.00009 -0.00006 0.00003 6 1PX 0.34208 0.11533 -0.00025 0.00036 0.00009 7 1PY -0.04999 -0.29127 0.00026 -0.00096 -0.00027 8 1PZ 0.00068 0.00102 0.22556 -0.43020 -0.36637 9 3 C 1S -0.06393 0.02316 0.00001 0.00006 0.00004 10 1PX -0.29204 -0.12196 0.00051 0.00014 -0.00017 11 1PY 0.01289 0.37176 0.00004 0.00070 0.00006 12 1PZ 0.00007 0.00054 -0.36022 -0.34969 0.23239 13 4 C 1S 0.06393 0.02316 -0.00001 0.00006 0.00004 14 1PX 0.29204 -0.12196 -0.00051 0.00014 -0.00017 15 1PY 0.01289 -0.37176 0.00004 -0.00070 -0.00006 16 1PZ 0.00007 -0.00054 -0.36023 0.34968 -0.23239 17 5 C 1S 0.02342 -0.02986 -0.00009 -0.00006 0.00003 18 1PX -0.34208 0.11533 0.00025 0.00036 0.00009 19 1PY -0.04999 0.29127 0.00026 0.00096 0.00027 20 1PZ 0.00068 -0.00102 0.22555 0.43021 0.36637 21 6 C 1S 0.02577 0.01980 0.00004 -0.00001 0.00001 22 1PX 0.29237 -0.06094 0.00001 0.00003 0.00005 23 1PY -0.00807 -0.28096 0.00047 -0.00018 0.00036 24 1PZ 0.00052 -0.00009 0.44475 0.26139 0.32264 25 7 H 1S 0.07535 0.16740 0.00010 0.00017 0.00004 26 8 H 1S -0.23253 -0.14932 0.00005 -0.00023 -0.00002 27 9 H 1S 0.02508 0.24152 0.00003 0.00046 -0.00006 28 10 C 1S 0.03691 -0.02482 -0.00008 -0.00005 -0.00008 29 1PX 0.30504 0.02256 0.00038 0.00035 -0.00060 30 1PY -0.06928 -0.20295 -0.00014 -0.00015 -0.00014 31 1PZ 0.00068 0.00053 -0.34864 -0.35259 0.45571 32 11 C 1S -0.03691 -0.02482 0.00008 -0.00005 -0.00008 33 1PX -0.30504 0.02256 -0.00038 0.00035 -0.00060 34 1PY -0.06928 0.20295 -0.00014 0.00015 0.00014 35 1PZ 0.00068 -0.00053 -0.34865 0.35258 -0.45571 36 12 H 1S -0.02508 0.24152 -0.00003 0.00046 -0.00006 37 13 H 1S 0.23253 -0.14932 -0.00005 -0.00023 -0.00002 38 14 H 1S -0.07535 0.16740 -0.00010 0.00017 0.00004 39 15 H 1S 0.21117 -0.11551 0.00005 -0.00009 0.00001 40 16 H 1S -0.21117 -0.11551 -0.00005 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0.84360 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062112 4 C 0.062112 5 C -0.169428 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366009 11 C -0.366009 12 H 0.150736 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062112 4 C 0.062112 5 C -0.018692 6 C 0.007981 10 C -0.051402 11 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671058447D+02 E-N=-3.231312261664D+02 KE=-2.480823764860D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009418 -1.000128 3 O -0.986899 -0.982691 4 O -0.899552 -0.888582 5 O -0.832935 -0.832211 6 O -0.764128 -0.752325 7 O -0.716567 -0.712474 8 O -0.625624 -0.604289 9 O -0.602198 -0.556584 10 O -0.589331 -0.589827 11 O -0.524621 -0.505931 12 O -0.520457 -0.476455 13 O -0.503337 -0.506244 14 O -0.489487 -0.472686 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252205 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143746 -0.196678 26 V 0.146436 -0.192306 27 V 0.157607 -0.207696 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206631 32 V 0.214877 -0.188860 33 V 0.217908 -0.200720 34 V 0.220573 -0.217471 35 V 0.222265 -0.214185 36 V 0.225200 -0.215837 37 V 0.227154 -0.182116 38 V 0.230282 -0.198173 39 V 0.231216 -0.221338 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823764860D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8|MH4815|09-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-6.2058815597,-3.9178905764,0 .0008504952|C,-4.8591536078,-3.9256279303,0.0015493757|C,-4.0675996321 ,-2.682890508,0.0016440777|C,-4.819155724,-1.3992699097,-0.000844921|C ,-6.2902847815,-1.4813269026,-0.0007083407|C,-6.9426496156,-2.65952723 93,0.0000274432|H,-2.1694339779,-3.6645171945,0.005902146|H,-6.7882006 426,-4.8377529011,0.0008857723|H,-4.2950383463,-4.8583356321,0.0021946 818|C,-2.7251839851,-2.7390674164,0.0040934853|C,-4.2111433123,-0.2011 233203,-0.0033304482|H,-6.8275643217,-0.5329069592,-0.0013540806|H,-8. 0298123465,-2.7171416467,0.0000230356|H,-4.7461875734,0.7364496427,-0. 0051394912|H,-3.1387309434,-0.0736934474,-0.0037768022|H,-2.0892015901 ,-1.8662369486,0.0045082011||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 872905|RMSD=9.898e-009|RMSF=5.755e-007|Dipole=-0.0838067,-0.0490682,0. 0000016|PG=C01 [X(C8H8)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:44:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.2058815597,-3.9178905764,0.0008504952 C,0,-4.8591536078,-3.9256279303,0.0015493757 C,0,-4.0675996321,-2.682890508,0.0016440777 C,0,-4.819155724,-1.3992699097,-0.000844921 C,0,-6.2902847815,-1.4813269026,-0.0007083407 C,0,-6.9426496156,-2.6595272393,0.0000274432 H,0,-2.1694339779,-3.6645171945,0.005902146 H,0,-6.7882006426,-4.8377529011,0.0008857723 H,0,-4.2950383463,-4.8583356321,0.0021946818 C,0,-2.7251839851,-2.7390674164,0.0040934853 C,0,-4.2111433123,-0.2011233203,-0.0033304482 H,0,-6.8275643217,-0.5329069592,-0.0013540806 H,0,-8.0298123465,-2.7171416467,0.0000230356 H,0,-4.7461875734,0.7364496427,-0.0051394912 H,0,-3.1387309434,-0.0736934474,-0.0037768022 H,0,-2.0892015901,-1.8662369486,0.0045082011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.678 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0067 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3153 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1657 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4953 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.339 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1563 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0985 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7452 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1562 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7452 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0985 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1657 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4953 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3153 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0067 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.382 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6824 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9356 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.382 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0056 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9984 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9936 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0326 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9682 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9682 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0311 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9142 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.93 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0789 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1085 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.8823 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.8823 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1269 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0102 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9869 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9993 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0036 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0768 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.93 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.9142 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.0789 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -179.9993 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0036 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.0102 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.9869 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0056 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9936 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9984 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0008 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 -6.205882 -3.917891 0.000850 2 6 0 -4.859154 -3.925628 0.001549 3 6 0 -4.067600 -2.682891 0.001644 4 6 0 -4.819156 -1.399270 -0.000845 5 6 0 -6.290285 -1.481327 -0.000708 6 6 0 -6.942650 -2.659527 0.000027 7 1 0 -2.169434 -3.664517 0.005902 8 1 0 -6.788201 -4.837753 0.000886 9 1 0 -4.295038 -4.858336 0.002195 10 6 0 -2.725184 -2.739067 0.004093 11 6 0 -4.211143 -0.201123 -0.003330 12 1 0 -6.827564 -0.532907 -0.001354 13 1 0 -8.029812 -2.717142 0.000023 14 1 0 -4.746188 0.736450 -0.005139 15 1 0 -3.138731 -0.073693 -0.003777 16 1 0 -2.089202 -1.866237 0.004508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346750 0.000000 3 C 2.469307 1.473416 0.000000 4 C 2.875145 2.526676 1.487456 0.000000 5 C 2.438026 2.832446 2.526676 1.473416 0.000000 6 C 1.458186 2.438026 2.875145 2.469307 1.346750 7 H 4.044395 2.702367 2.136970 3.486032 4.663451 8 H 1.088688 2.133822 3.470605 3.962361 3.393158 9 H 2.129732 1.090032 2.187302 3.498549 3.922398 10 C 3.674900 2.441671 1.343593 2.485920 3.780460 11 C 4.218217 3.780460 2.485920 1.343592 2.441671 12 H 3.441600 3.922398 3.498549 2.187302 1.090032 13 H 2.183695 3.393158 3.962361 3.470606 2.133822 14 H 4.877871 4.663451 3.486031 2.136970 2.702367 15 H 4.917854 4.218682 2.769609 2.140325 3.451628 16 H 4.599603 3.451628 2.140325 2.769609 4.218683 6 7 8 9 10 6 C 0.000000 7 H 4.877871 0.000000 8 H 2.183695 4.765450 0.000000 9 H 3.441600 2.437911 2.493248 0.000000 10 C 4.218218 1.079499 4.573029 2.637374 0.000000 11 C 3.674900 4.020418 5.304675 4.657971 2.940968 12 H 2.129732 5.612951 4.305026 5.012288 4.657971 13 H 1.088688 5.936463 2.457355 4.305027 5.304675 14 H 4.044395 5.099832 5.936463 5.612950 4.020418 15 H 4.599603 3.719361 6.001243 4.922386 2.697277 16 H 4.917854 1.800070 5.559722 3.717308 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637374 0.000000 13 H 4.573029 2.493248 0.000000 14 H 1.079499 2.437911 4.765450 0.000000 15 H 1.079957 3.717307 5.559722 1.800070 0.000000 16 H 2.697277 4.922386 6.001243 3.719361 2.077208 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848866 -0.729093 0.000724 2 6 0 0.690596 -1.416223 0.001078 3 6 0 -0.620397 -0.743728 -0.000086 4 6 0 -0.620397 0.743728 0.000086 5 6 0 0.690597 1.416222 -0.001078 6 6 0 1.848866 0.729092 -0.000724 7 1 0 -1.762468 -2.549916 -0.001548 8 1 0 2.816160 -1.228677 0.001483 9 1 0 0.675047 -2.506143 0.002130 10 6 0 -1.750471 -1.470483 -0.001421 11 6 0 -1.750470 1.470483 0.001421 12 1 0 0.675048 2.506143 -0.002130 13 1 0 2.816160 1.228676 -0.001483 14 1 0 -1.762467 2.549916 0.001548 15 1 0 -2.740310 1.038601 0.002524 16 1 0 -2.740311 -1.038601 -0.002524 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179879 2.3558012 1.3601061 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493850540138 -1.377785753395 0.001369028232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.305037668567 -2.676272779093 0.002036506866 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 -1.172380586248 -1.405441745521 -0.000162027892 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 -1.172380339836 1.405442229557 0.000161991047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.305038371979 2.676272465181 -0.002036583624 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 3.493850856775 1.377784897669 -0.001368958543 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 -3.330581403294 -4.818642021416 -0.002925118744 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 5.321771055841 -2.321862733358 0.002802468457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.275654866794 -4.735924494537 0.004025635868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.307910489221 -2.778810069578 -0.002685050220 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 C11 Shell 11 SP 6 bf 32 - 35 -3.307909246823 2.778810680938 0.002685087520 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 H12 Shell 12 S 6 bf 36 - 36 1.275656145504 4.735924196184 -0.004025831025 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 37 - 37 5.321771626053 2.321861408632 -0.002802372330 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 38 - 38 -3.330579929364 4.818642689046 0.002925154616 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 H15 Shell 15 S 6 bf 39 - 39 -5.178436084649 1.962671940554 0.004770304222 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.178436928874 -1.962670539651 -0.004770201385 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671058447 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 3\mharst_ex3_xylylenereactant_pm6opt_attempt4.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=898175. 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) = 0.872904796767E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 2 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 3 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 4 1PZ -0.00007 -0.00006 0.00007 -0.00018 -0.00010 5 2 C 1S 0.35014 0.13724 0.37811 -0.28293 -0.21153 6 1PX -0.00345 0.17978 -0.03911 -0.19295 0.15748 7 1PY 0.11790 0.05534 0.00093 -0.01403 -0.01200 8 1PZ -0.00012 0.00001 -0.00007 -0.00009 0.00002 9 3 C 1S 0.39200 -0.30080 0.30431 0.14478 -0.16613 10 1PX 0.05117 0.18270 0.00277 -0.16519 -0.24532 11 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 12 1PZ 0.00001 0.00011 -0.00004 -0.00025 -0.00020 13 4 C 1S 0.39200 -0.30080 -0.30430 -0.14478 -0.16613 14 1PX 0.05117 0.18270 -0.00277 0.16519 -0.24532 15 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 16 1PZ -0.00001 -0.00011 -0.00004 -0.00025 0.00020 17 5 C 1S 0.35014 0.13724 -0.37812 0.28293 -0.21153 18 1PX -0.00345 0.17978 0.03911 0.19295 0.15748 19 1PY -0.11790 -0.05534 0.00094 -0.01403 0.01200 20 1PZ 0.00012 -0.00001 -0.00007 -0.00009 -0.00002 21 6 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 22 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 23 1PY -0.04673 -0.06063 -0.11961 0.18980 -0.12393 24 1PZ 0.00007 0.00006 0.00007 -0.00018 0.00010 25 7 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 26 8 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 27 9 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 28 10 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29555 29 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10976 30 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 31 1PZ 0.00010 -0.00011 0.00012 0.00002 -0.00009 32 11 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29555 33 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10976 34 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 35 1PZ -0.00010 0.00011 0.00012 0.00002 0.00009 36 12 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 37 13 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 38 14 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.09115 0.23902 0.02955 0.02954 0.18601 2 1PX 0.10723 0.08586 0.35387 0.11229 0.14405 3 1PY 0.20439 -0.14436 -0.13955 0.30650 -0.08102 4 1PZ -0.00016 0.00018 0.00018 -0.00032 0.00004 5 2 C 1S -0.27468 -0.14275 0.00849 -0.07179 -0.17402 6 1PX -0.03763 0.28508 -0.06669 -0.28397 0.02425 7 1PY 0.20850 0.01812 -0.28320 0.09945 0.21996 8 1PZ -0.00015 0.00005 0.00022 -0.00030 -0.00036 9 3 C 1S 0.22572 -0.19670 0.09983 0.02533 0.21254 10 1PX -0.03482 -0.16371 -0.13656 0.17010 -0.14839 11 1PY 0.30888 0.11170 -0.08514 -0.25906 -0.08052 12 1PZ -0.00001 -0.00031 0.00000 0.00002 -0.00045 13 4 C 1S 0.22572 0.19670 0.09983 0.02533 -0.21254 14 1PX -0.03482 0.16371 -0.13656 0.17010 0.14839 15 1PY -0.30888 0.11170 0.08514 0.25906 -0.08052 16 1PZ 0.00001 -0.00031 0.00000 -0.00002 -0.00045 17 5 C 1S -0.27468 0.14275 0.00849 -0.07179 0.17402 18 1PX -0.03763 -0.28508 -0.06669 -0.28397 -0.02425 19 1PY -0.20850 0.01812 0.28320 -0.09945 0.21996 20 1PZ 0.00015 0.00005 -0.00022 0.00030 -0.00036 21 6 C 1S 0.09115 -0.23902 0.02955 0.02954 -0.18601 22 1PX 0.10723 -0.08586 0.35387 0.11229 -0.14405 23 1PY -0.20439 -0.14436 0.13955 -0.30650 -0.08102 24 1PZ 0.00016 0.00018 -0.00018 0.00032 0.00004 25 7 H 1S -0.18708 0.16679 -0.10404 0.19947 -0.19282 26 8 H 1S 0.04313 0.19636 0.26435 -0.01026 0.20805 27 9 H 1S -0.25025 -0.07866 0.18662 -0.09022 -0.24463 28 10 C 1S -0.17155 0.25638 -0.08905 0.03320 -0.03288 29 1PX 0.05834 -0.21607 0.26024 0.18566 0.26359 30 1PY 0.17951 -0.06772 0.09439 -0.29041 0.24923 31 1PZ 0.00008 -0.00032 0.00036 0.00009 0.00020 32 11 C 1S -0.17155 -0.25638 -0.08905 0.03320 0.03288 33 1PX 0.05834 0.21607 0.26024 0.18566 -0.26359 34 1PY -0.17951 -0.06772 -0.09439 0.29041 0.24923 35 1PZ -0.00008 -0.00032 -0.00036 -0.00009 0.00020 36 12 H 1S -0.25025 0.07866 0.18662 -0.09022 0.24463 37 13 H 1S 0.04313 -0.19636 0.26435 -0.01026 -0.20805 38 14 H 1S -0.18708 -0.16679 -0.10404 0.19947 0.19282 39 15 H 1S -0.07727 -0.21247 -0.18370 -0.17961 0.11030 40 16 H 1S -0.07727 0.21247 -0.18370 -0.17961 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02979 0.05117 -0.06319 -0.00001 0.01585 2 1PX -0.30936 -0.28029 -0.13710 -0.00021 0.01295 3 1PY 0.02599 0.07378 0.01608 0.00036 0.39485 4 1PZ -0.00035 -0.00018 -0.00090 0.35648 -0.00039 5 2 C 1S 0.06600 -0.02590 0.07048 0.00014 0.07025 6 1PX 0.03296 0.20803 0.10469 -0.00019 -0.19900 7 1PY 0.45477 0.05472 -0.10561 0.00049 -0.16508 8 1PZ -0.00062 -0.00013 -0.00076 0.36468 0.00012 9 3 C 1S 0.04423 -0.05556 0.00972 0.00026 -0.06539 10 1PX 0.17413 -0.31506 -0.15116 -0.00042 0.01677 11 1PY 0.01938 -0.23686 0.04274 0.00005 -0.17649 12 1PZ -0.00009 -0.00032 -0.00144 0.41189 0.00012 13 4 C 1S -0.04423 -0.05556 -0.00972 -0.00026 -0.06539 14 1PX -0.17413 -0.31506 0.15116 0.00042 0.01677 15 1PY 0.01938 0.23686 0.04274 0.00005 0.17649 16 1PZ -0.00009 0.00032 -0.00144 0.41189 -0.00012 17 5 C 1S -0.06600 -0.02590 -0.07048 -0.00014 0.07025 18 1PX -0.03296 0.20803 -0.10469 0.00019 -0.19900 19 1PY 0.45477 -0.05472 -0.10561 0.00049 0.16508 20 1PZ -0.00062 0.00013 -0.00076 0.36468 -0.00012 21 6 C 1S -0.02979 0.05117 0.06319 0.00001 0.01585 22 1PX 0.30936 -0.28029 0.13710 0.00021 0.01295 23 1PY 0.02599 -0.07378 0.01608 0.00036 -0.39485 24 1PZ -0.00035 0.00018 -0.00090 0.35648 0.00039 25 7 H 1S 0.02596 -0.08295 -0.30747 -0.00097 -0.23307 26 8 H 1S -0.19271 -0.18435 -0.13434 -0.00008 -0.12224 27 9 H 1S -0.29603 -0.06035 0.10468 -0.00006 0.16438 28 10 C 1S 0.02313 0.02342 0.03965 0.00020 -0.02882 29 1PX -0.14705 0.33692 -0.17546 -0.00116 -0.13742 30 1PY -0.02950 0.12029 0.45639 0.00142 0.29349 31 1PZ -0.00034 0.00041 -0.00099 0.26510 -0.00002 32 11 C 1S -0.02313 0.02342 -0.03965 -0.00020 -0.02882 33 1PX 0.14705 0.33692 0.17546 0.00116 -0.13742 34 1PY -0.02950 -0.12029 0.45639 0.00142 -0.29349 35 1PZ -0.00034 -0.00041 -0.00099 0.26510 0.00002 36 12 H 1S 0.29603 -0.06035 -0.10468 0.00006 0.16438 37 13 H 1S 0.19271 -0.18436 0.13434 0.00008 -0.12224 38 14 H 1S -0.02596 -0.08295 0.30747 0.00097 -0.23307 39 15 H 1S -0.09669 -0.18693 -0.24680 -0.00101 0.18451 40 16 H 1S 0.09669 -0.18693 0.24680 0.00101 0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.02577 0.01980 -0.00004 -0.00001 0.00001 2 1PX -0.29237 -0.06094 -0.00001 0.00003 0.00005 3 1PY -0.00807 0.28096 0.00047 0.00018 -0.00036 4 1PZ 0.00052 0.00009 0.44476 -0.26138 -0.32264 5 2 C 1S -0.02342 -0.02986 0.00009 -0.00006 0.00003 6 1PX 0.34208 0.11533 -0.00025 0.00036 0.00009 7 1PY -0.04999 -0.29127 0.00026 -0.00096 -0.00027 8 1PZ 0.00068 0.00102 0.22556 -0.43020 -0.36637 9 3 C 1S -0.06393 0.02316 0.00001 0.00006 0.00004 10 1PX -0.29204 -0.12196 0.00051 0.00014 -0.00017 11 1PY 0.01289 0.37176 0.00004 0.00070 0.00006 12 1PZ 0.00007 0.00054 -0.36022 -0.34969 0.23239 13 4 C 1S 0.06393 0.02316 -0.00001 0.00006 0.00004 14 1PX 0.29204 -0.12196 -0.00051 0.00014 -0.00017 15 1PY 0.01289 -0.37176 0.00004 -0.00070 -0.00006 16 1PZ 0.00007 -0.00054 -0.36023 0.34968 -0.23239 17 5 C 1S 0.02342 -0.02986 -0.00009 -0.00006 0.00003 18 1PX -0.34208 0.11533 0.00025 0.00036 0.00009 19 1PY -0.04999 0.29127 0.00026 0.00096 0.00027 20 1PZ 0.00068 -0.00102 0.22555 0.43021 0.36637 21 6 C 1S 0.02577 0.01980 0.00004 -0.00001 0.00001 22 1PX 0.29237 -0.06094 0.00001 0.00003 0.00005 23 1PY -0.00807 -0.28096 0.00047 -0.00018 0.00036 24 1PZ 0.00052 -0.00009 0.44475 0.26139 0.32264 25 7 H 1S 0.07535 0.16740 0.00010 0.00017 0.00004 26 8 H 1S -0.23253 -0.14932 0.00005 -0.00023 -0.00002 27 9 H 1S 0.02508 0.24152 0.00003 0.00046 -0.00006 28 10 C 1S 0.03691 -0.02482 -0.00008 -0.00005 -0.00008 29 1PX 0.30504 0.02256 0.00038 0.00035 -0.00060 30 1PY -0.06928 -0.20295 -0.00014 -0.00015 -0.00014 31 1PZ 0.00068 0.00053 -0.34864 -0.35259 0.45571 32 11 C 1S -0.03691 -0.02482 0.00008 -0.00005 -0.00008 33 1PX -0.30504 0.02256 -0.00038 0.00035 -0.00060 34 1PY -0.06928 0.20295 -0.00014 0.00015 0.00014 35 1PZ 0.00068 -0.00053 -0.34865 0.35258 -0.45571 36 12 H 1S -0.02508 0.24152 -0.00003 0.00046 -0.00006 37 13 H 1S 0.23253 -0.14932 -0.00005 -0.00023 -0.00002 38 14 H 1S -0.07535 0.16740 -0.00010 0.00017 0.00004 39 15 H 1S 0.21117 -0.11551 0.00005 -0.00009 0.00001 40 16 H 1S -0.21117 -0.11551 -0.00005 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0.84360 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062112 4 C 0.062112 5 C -0.169428 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366009 11 C -0.366009 12 H 0.150736 13 H 0.146128 14 H 0.156403 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062112 4 C 0.062112 5 C -0.018692 6 C 0.007981 10 C -0.051402 11 C -0.051402 APT charges: 1 1 C -0.153134 2 C -0.193723 3 C 0.072239 4 C 0.072239 5 C -0.193723 6 C -0.153134 7 H 0.221132 8 H 0.178364 9 H 0.172882 10 C -0.463326 11 C -0.463326 12 H 0.172882 13 H 0.178364 14 H 0.221132 15 H 0.165543 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025230 2 C -0.020842 3 C 0.072239 4 C 0.072239 5 C -0.020841 6 C 0.025230 10 C -0.076651 11 C -0.076651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671058447D+02 E-N=-3.231312261626D+02 KE=-2.480823764499D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009418 -1.000128 3 O -0.986899 -0.982691 4 O -0.899552 -0.888582 5 O -0.832935 -0.832211 6 O -0.764128 -0.752325 7 O -0.716567 -0.712474 8 O -0.625624 -0.604289 9 O -0.602198 -0.556584 10 O -0.589331 -0.589827 11 O -0.524621 -0.505931 12 O -0.520457 -0.476455 13 O -0.503337 -0.506244 14 O -0.489487 -0.472686 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252205 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143746 -0.196678 26 V 0.146436 -0.192306 27 V 0.157607 -0.207696 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206631 32 V 0.214877 -0.188860 33 V 0.217908 -0.200720 34 V 0.220573 -0.217471 35 V 0.222265 -0.214185 36 V 0.225200 -0.215837 37 V 0.227154 -0.182116 38 V 0.230282 -0.198173 39 V 0.231216 -0.221338 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823764499D+01 Exact polarizability: 107.319 0.000 101.901 0.000 0.027 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 0.009 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9082 -0.1885 -0.0040 0.4335 2.0334 2.1621 Low frequencies --- 5.7464 194.4233 337.1267 Diagonal vibrational polarizability: 2.6910042 2.6604594 10.8005646 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 -- 5.7464 194.4233 337.1267 Red. masses -- 3.1294 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2935 410.9468 419.8447 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3246 2.1017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5217 553.9555 576.4550 Red. masses -- 4.7291 6.8549 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4048 0.8629 12.3120 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9850 707.7356 805.4847 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6038 836.6636 895.7800 Red. masses -- 5.9969 3.4511 1.5249 Frc consts -- 2.3619 1.4233 0.7209 IR Inten -- 1.9311 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.01 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.01 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4871 954.1786 958.9130 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9326 2.6767 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7650 1029.2101 1036.7985 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0001 187.9471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1375 1163.6184 1194.5563 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3481 16.1379 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0714 1314.9776 1330.1128 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4001 33.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6457 1378.1320 1414.9245 Red. masses -- 1.5154 1.7720 6.0125 Frc consts -- 1.6384 1.9829 7.0921 IR Inten -- 2.0686 4.0718 23.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7573 1748.5737 1748.6547 Red. masses -- 10.1087 9.7326 9.4672 Frc consts -- 17.5331 17.5327 17.0561 IR Inten -- 0.3035 1.3472 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 2 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.31 0.18 0.00 4 6 -0.14 0.08 0.00 0.36 -0.30 0.00 -0.32 0.19 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.11 0.10 0.00 0.25 -0.14 0.00 7 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.03 0.11 0.00 10 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 13 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 14 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.17 0.09 0.00 16 1 0.03 -0.01 0.00 -0.18 0.10 0.00 -0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0112 2726.9568 2727.0291 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9978 4.8004 4.7941 IR Inten -- 0.0367 42.9019 37.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.04 0.46 0.00 0.04 0.47 0.00 8 1 0.04 -0.20 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 0.04 -0.05 0.00 11 6 0.19 -0.12 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 12 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 -0.04 0.47 0.00 15 1 0.10 0.04 0.00 -0.49 -0.18 0.00 0.49 0.18 0.00 16 1 -0.10 0.04 0.00 -0.49 0.18 0.00 -0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9797 2748.5950 2755.6102 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4972 39.1533 98.3328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4283 2781.9079 2788.6719 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4035 238.8503 115.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 15 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 16 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82908 766.083831326.91205 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21799 2.35580 1.36011 Zero-point vibrational energy 325780.6 (Joules/Mol) 77.86344 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.27 279.73 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.80 2515.92 2540.89 3923.48 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090747 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178038 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.491 Vibration 1 0.593 1.987 9.112 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.181659D-41 -41.740744 -96.111614 Total V=0 0.215520D+16 15.333488 35.306660 Vib (Bot) 0.161079D-54 -54.792962 -126.165457 Vib (Bot) 1 0.360606D+02 1.557033 3.585201 Vib (Bot) 2 0.102773D+01 0.011880 0.027354 Vib (Bot) 3 0.551784D+00 -0.258231 -0.594598 Vib (Bot) 4 0.465982D+00 -0.331631 -0.763607 Vib (Bot) 5 0.430218D+00 -0.366311 -0.843463 Vib (Bot) 6 0.418274D+00 -0.378539 -0.871618 Vib (Bot) 7 0.355154D+00 -0.449584 -1.035204 Vib (Bot) 8 0.282218D+00 -0.549416 -1.265076 Vib (Bot) 9 0.265281D+00 -0.576293 -1.326964 Vib (Bot) 10 0.252258D+00 -0.598156 -1.377305 Vib (V=0) 0.191104D+03 2.281269 5.252817 Vib (V=0) 1 0.365641D+02 1.563055 3.599066 Vib (V=0) 2 0.164291D+01 0.215613 0.496466 Vib (V=0) 3 0.124462D+01 0.095038 0.218834 Vib (V=0) 4 0.118348D+01 0.073159 0.168456 Vib (V=0) 5 0.115961D+01 0.064313 0.148085 Vib (V=0) 6 0.115188D+01 0.061409 0.141399 Vib (V=0) 7 0.111330D+01 0.046611 0.107327 Vib (V=0) 8 0.107415D+01 0.031064 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000271 0.000000103 0.000000007 2 6 -0.000000941 -0.000001247 0.000000051 3 6 0.000002093 -0.000000151 0.000000005 4 6 0.000000686 0.000001429 -0.000000005 5 6 -0.000001562 -0.000000184 -0.000000054 6 6 0.000000206 0.000000155 -0.000000003 7 1 -0.000000041 -0.000000011 0.000000004 8 1 0.000000043 0.000000169 -0.000000003 9 1 -0.000000066 0.000000204 -0.000000001 10 6 -0.000001128 0.000001008 -0.000000060 11 6 0.000000560 -0.000001012 0.000000060 12 1 0.000000144 -0.000000156 0.000000000 13 1 0.000000169 -0.000000044 0.000000002 14 1 -0.000000036 -0.000000022 -0.000000005 15 1 -0.000000209 -0.000000096 -0.000000005 16 1 -0.000000189 -0.000000147 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001393 RMS 0.000000371 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37884 Eigenvalues --- 0.38725 0.39903 0.42610 0.66343 0.71790 Eigenvalues --- 0.75016 0.76601 Angle between quadratic step and forces= 88.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112743 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 0.00000 0.00000 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 0.00000 0.00000 2.14230 A12 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A13 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D2 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D3 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00057 0.00000 0.00000 -0.00046 -0.00046 0.00010 D6 -3.14104 0.00000 0.00000 -0.00045 -0.00045 -3.14149 D7 -3.14104 0.00000 0.00000 -0.00045 -0.00045 -3.14149 D8 0.00054 0.00000 0.00000 -0.00044 -0.00044 0.00010 D9 -0.00134 0.00000 0.00000 0.00110 0.00110 -0.00025 D10 3.14010 0.00000 0.00000 0.00122 0.00122 3.14132 D11 3.14037 0.00000 0.00000 0.00100 0.00100 3.14137 D12 -0.00138 0.00000 0.00000 0.00113 0.00113 -0.00025 D13 0.00189 0.00000 0.00000 -0.00155 -0.00155 0.00035 D14 -3.13954 0.00000 0.00000 -0.00168 -0.00168 -3.14122 D15 -3.13954 0.00000 0.00000 -0.00168 -0.00168 -3.14122 D16 0.00221 0.00000 0.00000 -0.00181 -0.00181 0.00041 D17 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00003 D18 -3.14136 0.00000 0.00000 -0.00019 -0.00019 -3.14155 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D21 -0.00134 0.00000 0.00000 0.00110 0.00110 -0.00025 D22 3.14037 0.00000 0.00000 0.00100 0.00100 3.14137 D23 3.14010 0.00000 0.00000 0.00122 0.00122 3.14132 D24 -0.00138 0.00000 0.00000 0.00113 0.00113 -0.00025 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D27 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00003 D28 -3.14136 0.00000 0.00000 -0.00019 -0.00019 -3.14155 D29 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D30 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D31 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003935 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.946048D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.678 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1657 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4953 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0985 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7452 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1562 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7452 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0985 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1657 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4953 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.382 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6824 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9356 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.382 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6824 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0056 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9984 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9936 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0326 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9682 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9682 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0311 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0768 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9142 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.93 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0789 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1085 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.8823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8823 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.1269 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0102 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9869 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0036 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0768 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.93 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.9142 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.0789 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9993 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0036 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0102 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -179.9869 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0056 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9936 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9984 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:44:58 2018.