Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11436. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\Xylyle ne Reactant Minimum PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.09357 -0.20695 0. C -1.64779 -0.20695 0. C -0.94911 0.98349 0. C -1.6756 2.18598 0.00013 C -3.06556 2.18598 0.00025 C -3.79211 0.98352 0.00025 C -3.52058 -1.60067 -0.00023 C -1.22082 -1.60051 -0.00014 H 0.14968 1.00003 -0.00015 H -1.12963 3.14122 0.00015 H -3.61157 3.14119 0.00049 H -4.89088 1.00022 0.00045 H -4.5633 -1.84075 -0.00021 H -0.1781 -1.84057 0.00003 H -1.95008 -2.3835 -0.00042 H -2.7913 -2.38365 -0.00042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,16) 1.07 estimate D2E/DX2 ! ! R15 R(8,14) 1.07 estimate D2E/DX2 ! ! R16 R(8,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,7,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,7,16) 120.0 estimate D2E/DX2 ! ! A22 A(2,8,14) 120.0 estimate D2E/DX2 ! ! A23 A(2,8,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,8,15) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D10 D(2,1,7,16) -0.0035 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -0.0004 estimate D2E/DX2 ! ! D12 D(6,1,7,16) 179.9996 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -179.9881 estimate D2E/DX2 ! ! D18 D(1,2,8,15) 0.0119 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 0.0188 estimate D2E/DX2 ! ! D20 D(3,2,8,15) -179.9812 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -3.093573 -0.206946 0.000000 2 6 0 -1.647794 -0.206946 0.000000 3 6 0 -0.949106 0.983494 0.000000 4 6 0 -1.675601 2.185982 0.000130 5 6 0 -3.065564 2.185981 0.000247 6 6 0 -3.792114 0.983516 0.000252 7 6 0 -3.520577 -1.600665 -0.000230 8 6 0 -1.220817 -1.600505 -0.000143 9 1 0 0.149681 1.000027 -0.000147 10 1 0 -1.129634 3.141224 0.000150 11 1 0 -3.611569 3.141190 0.000485 12 1 0 -4.890876 1.000218 0.000454 13 1 0 -4.563295 -1.840746 -0.000213 14 1 0 -0.178095 -1.840571 0.000025 15 1 0 -1.950081 -2.383496 -0.000416 16 1 0 -2.791302 -2.383645 -0.000416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.197586 3.342073 4.586796 4.955130 4.296246 14 H 3.341967 2.197440 2.927422 4.296004 4.954856 15 H 2.458646 2.197440 3.512630 4.577714 4.703660 16 H 2.197586 2.458786 3.838139 4.703858 4.577849 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.927657 1.070000 3.351101 5.502921 6.050624 14 H 4.586567 3.351080 1.070000 2.859447 5.071854 15 H 3.837949 1.754788 1.070000 3.982113 5.585307 16 H 3.512748 1.070000 1.754916 4.483148 5.769343 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.072028 2.859788 0.000000 14 H 6.050346 5.502761 4.385200 0.000000 15 H 5.769115 4.483056 2.668982 1.853294 0.000000 16 H 5.585395 3.982303 1.853294 2.669040 0.841221 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 -0.495894 -0.722888 0.000026 2 6 0 -0.495772 0.722891 0.000026 3 6 0 0.694726 1.421479 0.000026 4 6 0 1.897153 0.694883 -0.000104 5 6 0 1.897036 -0.695080 -0.000221 6 6 0 0.694510 -1.421529 -0.000226 7 6 0 -1.889649 -1.149775 0.000256 8 6 0 -1.889295 1.149985 0.000169 9 1 0 0.711352 2.520265 0.000173 10 1 0 2.852441 1.240770 -0.000124 11 1 0 2.852199 -1.241165 -0.000459 12 1 0 0.711119 -2.520292 -0.000428 13 1 0 -2.129817 -2.192473 0.000239 14 1 0 -2.129274 2.192727 0.000001 15 1 0 -2.672347 0.420787 0.000442 16 1 0 -2.672567 -0.420433 0.000442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8780706 2.1931511 1.4009034 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.937103178250 -1.366059682664 0.000049206781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.936873691510 1.366066666376 0.000049206781 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 1.312842780081 2.686206676960 0.000049206781 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 3.585100454480 1.313139225437 -0.000196457616 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 3.584877937620 -1.313510169982 -0.000417555574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.312433086859 -2.686299821182 -0.000427004204 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 C7 Shell 7 SP 6 bf 25 - 28 -3.570918162983 -2.172759074144 0.000483843792 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 C8 Shell 8 SP 6 bf 29 - 32 -3.570250768699 2.173157456493 0.000319437618 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 H9 Shell 9 S 6 bf 33 - 33 1.344260031248 4.762610553748 0.000326996523 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 5.390332879419 2.344715704991 -0.000234252139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 5.389874674211 -2.345461702690 -0.000867310393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.343820887465 -4.762661730167 -0.000808728883 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 -4.024771199440 -4.143172621113 0.000451888523 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 -4.023744345478 4.143653755087 0.000001642374 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 -5.050003844865 0.795172430298 0.000835616311 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 -5.050419828147 -0.794504053917 0.000834841524 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 188.7587420033 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) = 0.244946453154 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0099 ********************************************************************** 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 -- -1.11405 -1.04939 -0.96325 -0.89204 -0.84246 Alpha occ. eigenvalues -- -0.76521 -0.70960 -0.65467 -0.61166 -0.56612 Alpha occ. eigenvalues -- -0.54411 -0.52105 -0.50342 -0.49472 -0.45541 Alpha occ. eigenvalues -- -0.42699 -0.39866 -0.38399 -0.38306 -0.28733 Alpha virt. eigenvalues -- -0.05158 0.02848 0.03633 0.09851 0.14420 Alpha virt. eigenvalues -- 0.15247 0.16765 0.17690 0.18095 0.18244 Alpha virt. eigenvalues -- 0.18570 0.20149 0.20655 0.21156 0.21850 Alpha virt. eigenvalues -- 0.22358 0.22531 0.23397 0.23854 0.28180 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11405 -1.04939 -0.96325 -0.89204 -0.84246 1 1 C 1S 0.43051 -0.10769 -0.27085 -0.27993 0.23015 2 1PX 0.01733 0.22466 -0.08313 -0.15353 -0.14587 3 1PY 0.08798 -0.04177 0.18247 -0.03495 -0.14219 4 1PZ 0.00000 -0.00003 0.00002 0.00003 0.00002 5 2 C 1S 0.43055 -0.10777 0.27077 -0.27998 -0.23006 6 1PX 0.01728 0.22469 0.08315 -0.15350 0.14592 7 1PY -0.08795 0.04169 0.18251 0.03494 -0.14227 8 1PZ 0.00001 -0.00002 0.00001 0.00001 -0.00001 9 3 C 1S 0.29172 0.22705 0.46527 -0.16041 0.12759 10 1PX -0.03762 0.11065 -0.02003 0.20245 0.22875 11 1PY -0.12112 -0.07720 -0.01623 0.01488 -0.00498 12 1PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 13 4 C 1S 0.25733 0.37659 0.22058 0.35622 0.24124 14 1PX -0.09904 -0.06361 -0.09889 0.14179 -0.02866 15 1PY -0.05054 -0.07305 0.16057 -0.13132 0.16752 16 1PZ 0.00000 0.00000 0.00002 -0.00002 0.00002 17 5 C 1S 0.25734 0.37662 -0.22046 0.35624 -0.24131 18 1PX -0.09903 -0.06361 0.09891 0.14181 0.02862 19 1PY 0.05055 0.07304 0.16060 0.13128 0.16749 20 1PZ 0.00001 0.00000 0.00001 -0.00001 0.00002 21 6 C 1S 0.29173 0.22712 -0.46526 -0.16039 -0.12753 22 1PX -0.03760 0.11064 0.02008 0.20245 -0.22880 23 1PY 0.12112 0.07718 -0.01622 -0.01491 -0.00492 24 1PZ 0.00002 0.00000 -0.00001 -0.00002 0.00003 25 7 C 1S 0.25807 -0.32638 -0.14691 0.18916 0.39950 26 1PX 0.06658 0.00764 -0.08013 -0.15821 0.08493 27 1PY 0.08940 -0.10172 0.02907 0.04566 -0.07138 28 1PZ -0.00001 0.00000 0.00002 0.00003 -0.00002 29 8 C 1S 0.25814 -0.32645 0.14687 0.18904 -0.39948 30 1PX 0.06660 0.00763 0.08016 -0.15827 -0.08498 31 1PY -0.08941 0.10172 0.02909 -0.04564 -0.07140 32 1PZ 0.00000 -0.00001 -0.00001 0.00003 0.00002 33 9 H 1S 0.08031 0.06586 0.20162 -0.06105 0.05536 34 10 H 1S 0.06840 0.12735 0.09633 0.19164 0.13923 35 11 H 1S 0.06840 0.12736 -0.09629 0.19165 -0.13930 36 12 H 1S 0.08031 0.06590 -0.20162 -0.06102 -0.05536 37 13 H 1S 0.07701 -0.10508 -0.07640 0.08247 0.21786 38 14 H 1S 0.07704 -0.10511 0.07639 0.08241 -0.21786 39 15 H 1S 0.17529 -0.25816 0.02242 0.23562 -0.08932 40 16 H 1S 0.17527 -0.25814 -0.02248 0.23564 0.08939 6 7 8 9 10 O O O O O Eigenvalues -- -0.76521 -0.70960 -0.65467 -0.61166 -0.56612 1 1 C 1S -0.21193 0.15595 0.09789 -0.03010 0.23296 2 1PX 0.08448 0.18616 -0.20268 0.13152 -0.04795 3 1PY -0.27459 -0.10013 -0.18247 -0.18516 -0.08273 4 1PZ -0.00002 -0.00005 0.00001 -0.00002 0.00005 5 2 C 1S -0.21191 -0.15601 0.09786 -0.03011 -0.23292 6 1PX 0.08454 -0.18619 -0.20265 0.13153 0.04803 7 1PY 0.27461 -0.10002 0.18248 0.18515 -0.08271 8 1PZ 0.00000 -0.00001 0.00000 -0.00003 0.00003 9 3 C 1S 0.32125 -0.13238 -0.00620 -0.06628 0.15077 10 1PX 0.05067 0.27970 -0.09213 -0.15366 0.06025 11 1PY 0.19047 0.00109 0.21625 -0.20792 0.35648 12 1PZ 0.00002 -0.00002 0.00002 -0.00003 0.00006 13 4 C 1S -0.09548 0.25271 0.05874 0.00582 -0.17809 14 1PX -0.13852 0.08681 0.29034 -0.11708 -0.10198 15 1PY 0.21773 0.16831 0.03510 -0.28756 -0.07678 16 1PZ 0.00003 0.00001 -0.00002 -0.00002 0.00002 17 5 C 1S -0.09543 -0.25269 0.05872 0.00582 0.17809 18 1PX -0.13853 -0.08675 0.29033 -0.11706 0.10215 19 1PY -0.21774 0.16829 -0.03513 0.28758 -0.07672 20 1PZ -0.00001 0.00004 -0.00004 0.00005 0.00000 21 6 C 1S 0.32122 0.13242 -0.00619 -0.06623 -0.15077 22 1PX 0.05072 -0.27969 -0.09217 -0.15365 -0.06041 23 1PY -0.19049 0.00105 -0.21626 0.20794 0.35644 24 1PZ -0.00003 0.00003 -0.00002 0.00006 0.00010 25 7 C 1S 0.12616 -0.31762 0.09888 0.14049 -0.04397 26 1PX -0.15771 0.11451 0.28378 -0.05259 0.23097 27 1PY -0.08669 0.09181 -0.20204 -0.33563 0.12259 28 1PZ 0.00003 -0.00002 -0.00007 0.00000 -0.00002 29 8 C 1S 0.12611 0.31763 0.09878 0.14049 0.04394 30 1PX -0.15769 -0.11453 0.28385 -0.05252 -0.23103 31 1PY 0.08675 0.09184 0.20192 0.33567 0.12264 32 1PZ 0.00002 -0.00001 -0.00008 -0.00005 0.00002 33 9 H 1S 0.25668 -0.05721 0.13511 -0.16843 0.32759 34 10 H 1S -0.04916 0.21336 0.20157 -0.16055 -0.18135 35 11 H 1S -0.04911 -0.21333 0.20155 -0.16057 0.18144 36 12 H 1S 0.25667 0.05725 0.13513 -0.16842 -0.32756 37 13 H 1S 0.13119 -0.22723 0.13605 0.29161 -0.14661 38 14 H 1S 0.13119 0.22724 0.13595 0.29162 0.14662 39 15 H 1S 0.14484 0.11254 -0.25158 -0.07415 0.05570 40 16 H 1S 0.14486 -0.11253 -0.25155 -0.07414 -0.05565 11 12 13 14 15 O O O O O Eigenvalues -- -0.54411 -0.52105 -0.50342 -0.49472 -0.45541 1 1 C 1S -0.03876 -0.04815 -0.06063 0.00003 -0.01705 2 1PX -0.28132 0.24587 -0.19526 0.00009 0.28224 3 1PY 0.12104 0.04399 -0.22956 0.00008 -0.04295 4 1PZ 0.00005 0.00001 0.00022 0.41078 -0.00004 5 2 C 1S -0.03889 0.04811 -0.06065 0.00003 0.01701 6 1PX -0.28134 -0.24578 -0.19531 0.00018 -0.28219 7 1PY -0.12106 0.04393 0.22958 -0.00009 -0.04283 8 1PZ 0.00000 0.00007 0.00024 0.41081 0.00008 9 3 C 1S -0.01868 -0.07823 0.03679 -0.00003 0.03774 10 1PX 0.38302 -0.04381 -0.04474 0.00000 0.30815 11 1PY -0.06985 0.37727 0.15135 -0.00021 -0.01889 12 1PZ -0.00003 0.00009 0.00021 0.38068 0.00006 13 4 C 1S 0.03429 -0.00007 0.04200 0.00000 -0.02278 14 1PX -0.33129 0.28742 -0.15954 0.00012 -0.33768 15 1PY 0.16519 0.03034 -0.40322 0.00019 -0.00068 16 1PZ 0.00003 0.00004 0.00016 0.37520 0.00008 17 5 C 1S 0.03436 0.00007 0.04203 -0.00002 0.02278 18 1PX -0.33125 -0.28738 -0.15953 0.00011 0.33770 19 1PY -0.16516 0.03027 0.40325 -0.00026 -0.00077 20 1PZ 0.00001 0.00010 0.00025 0.37520 0.00000 21 6 C 1S -0.01873 0.07823 0.03681 -0.00001 -0.03773 22 1PX 0.38296 0.04389 -0.04476 0.00010 -0.30819 23 1PY 0.06997 0.37729 -0.15123 -0.00005 -0.01880 24 1PZ -0.00002 0.00011 0.00016 0.38069 0.00006 25 7 C 1S 0.08806 0.02795 -0.01685 0.00000 -0.10405 26 1PX 0.18953 -0.25070 0.17900 0.00002 -0.17889 27 1PY -0.11019 -0.13862 0.21720 -0.00010 -0.25942 28 1PZ -0.00004 0.00006 0.00008 0.21340 0.00003 29 8 C 1S 0.08810 -0.02795 -0.01686 0.00002 0.10404 30 1PX 0.18940 0.25059 0.17902 -0.00009 0.17879 31 1PY 0.11013 -0.13860 -0.21729 0.00015 -0.25947 32 1PZ -0.00007 0.00001 0.00013 0.21347 0.00005 33 9 H 1S -0.05546 0.23086 0.12979 -0.00014 0.00695 34 10 H 1S -0.12958 0.19730 -0.23469 0.00015 -0.25678 35 11 H 1S -0.12949 -0.19724 -0.23473 0.00010 0.25681 36 12 H 1S -0.05559 -0.23088 0.12970 -0.00002 -0.00701 37 13 H 1S 0.09408 0.15259 -0.19443 0.00007 0.17001 38 14 H 1S 0.09410 -0.15254 -0.19450 0.00011 -0.17002 39 15 H 1S -0.17336 -0.05576 0.01260 0.00000 0.04361 40 16 H 1S -0.17342 0.05577 0.01261 -0.00003 -0.04358 16 17 18 19 20 O O O O O Eigenvalues -- -0.42699 -0.39866 -0.38399 -0.38306 -0.28733 1 1 C 1S -0.02156 0.02411 0.00000 -0.00002 -0.00001 2 1PX -0.03152 0.09787 0.00005 -0.00010 0.00003 3 1PY -0.43569 0.02083 0.00004 -0.00005 -0.00004 4 1PZ 0.00005 0.00002 0.33856 -0.38900 0.20687 5 2 C 1S -0.02160 -0.02409 0.00003 0.00001 0.00000 6 1PX -0.03144 -0.09790 -0.00001 0.00001 -0.00001 7 1PY 0.43570 0.02070 -0.00006 0.00004 0.00002 8 1PZ -0.00003 -0.00019 -0.34163 -0.38634 -0.20677 9 3 C 1S 0.01156 -0.03128 0.00002 0.00002 0.00000 10 1PX -0.05115 0.12922 -0.00004 -0.00004 0.00000 11 1PY -0.30166 0.00792 0.00010 -0.00005 -0.00004 12 1PZ -0.00015 -0.00007 -0.48438 0.14729 0.32025 13 4 C 1S 0.01452 0.00663 0.00000 0.00000 0.00000 14 1PX -0.01584 -0.09354 0.00000 0.00005 0.00002 15 1PY 0.24986 0.00953 -0.00002 -0.00002 -0.00002 16 1PZ -0.00009 0.00009 -0.25576 0.46757 0.26536 17 5 C 1S 0.01453 -0.00662 0.00001 0.00003 -0.00001 18 1PX -0.01592 0.09352 0.00002 0.00002 -0.00003 19 1PY -0.24986 0.00957 0.00001 -0.00009 0.00003 20 1PZ -0.00006 0.00020 0.25949 0.46545 -0.26544 21 6 C 1S 0.01158 0.03125 -0.00001 -0.00001 0.00000 22 1PX -0.05112 -0.12915 0.00008 0.00005 -0.00003 23 1PY 0.30171 0.00784 -0.00014 0.00000 0.00006 24 1PZ 0.00011 0.00021 0.48559 0.14332 -0.32025 25 7 C 1S 0.02605 0.16192 -0.00007 -0.00004 -0.00001 26 1PX 0.15838 -0.34255 0.00012 0.00005 0.00012 27 1PY 0.15859 0.43199 -0.00017 -0.00007 -0.00005 28 1PZ 0.00002 0.00012 0.28630 -0.33419 0.53321 29 8 C 1S 0.02598 -0.16194 0.00005 0.00003 0.00001 30 1PX 0.15842 0.34264 -0.00016 -0.00014 -0.00009 31 1PY -0.15845 0.43198 -0.00018 -0.00019 -0.00012 32 1PZ 0.00001 -0.00031 -0.28899 -0.33202 -0.53306 33 9 H 1S -0.25850 -0.00849 0.00004 -0.00002 0.00000 34 10 H 1S 0.10569 -0.06696 -0.00001 0.00003 0.00001 35 11 H 1S 0.10568 0.06692 -0.00003 -0.00001 0.00001 36 12 H 1S -0.25852 0.00855 0.00005 -0.00003 0.00000 37 13 H 1S -0.14682 -0.19131 0.00008 0.00003 0.00000 38 14 H 1S -0.14676 0.19134 -0.00006 -0.00007 -0.00002 39 15 H 1S 0.04013 -0.30238 0.00009 0.00009 0.00002 40 16 H 1S 0.04022 0.30237 -0.00009 -0.00007 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.05158 0.02848 0.03633 0.09851 0.14420 1 1 C 1S 0.00001 0.00001 -0.00001 -0.00001 0.03451 2 1PX -0.00004 0.00007 -0.00007 -0.00010 0.10042 3 1PY 0.00002 0.00000 -0.00001 0.00000 0.50565 4 1PZ -0.18972 0.37848 -0.38062 -0.44543 -0.00004 5 2 C 1S 0.00000 0.00001 0.00003 -0.00001 -0.03469 6 1PX -0.00001 -0.00002 -0.00002 0.00001 -0.09986 7 1PY 0.00001 0.00001 -0.00001 -0.00004 0.50558 8 1PZ -0.18962 -0.37821 -0.38091 0.44544 0.00003 9 3 C 1S 0.00000 -0.00001 -0.00001 0.00002 -0.09566 10 1PX 0.00000 0.00000 0.00003 -0.00005 -0.00337 11 1PY 0.00005 0.00003 -0.00005 0.00004 0.20227 12 1PZ -0.36764 -0.16957 0.44581 -0.36543 0.00003 13 4 C 1S 0.00000 0.00000 0.00001 0.00001 0.02630 14 1PX 0.00002 0.00003 -0.00001 0.00001 -0.09043 15 1PY -0.00002 -0.00004 0.00001 -0.00004 0.24975 16 1PZ 0.30402 0.49371 -0.22145 0.34577 0.00003 17 5 C 1S 0.00002 -0.00003 0.00000 0.00000 -0.02647 18 1PX 0.00003 -0.00005 -0.00004 -0.00007 0.09086 19 1PY -0.00004 0.00007 0.00002 0.00003 0.24988 20 1PZ 0.30413 -0.49347 -0.22186 -0.34577 0.00001 21 6 C 1S 0.00000 0.00000 -0.00001 0.00000 0.09577 22 1PX -0.00004 0.00003 0.00005 0.00002 0.00378 23 1PY 0.00006 -0.00003 -0.00009 -0.00007 0.20237 24 1PZ -0.36760 0.16911 0.44598 0.36545 0.00008 25 7 C 1S 0.00001 0.00000 0.00000 -0.00001 0.09936 26 1PX 0.00010 -0.00005 0.00006 0.00000 0.19762 27 1PY -0.00002 0.00001 -0.00002 -0.00001 0.08487 28 1PZ 0.48626 -0.29086 0.32708 0.22016 -0.00001 29 8 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.09913 30 1PX 0.00007 0.00005 0.00004 -0.00005 -0.19709 31 1PY 0.00009 0.00005 0.00007 -0.00005 0.08484 32 1PZ 0.48620 0.29068 0.32735 -0.22022 -0.00001 33 9 H 1S 0.00000 0.00001 0.00002 -0.00001 -0.19180 34 10 H 1S 0.00000 0.00000 0.00000 0.00001 -0.09684 35 11 H 1S 0.00000 0.00002 0.00000 0.00002 0.09666 36 12 H 1S 0.00000 0.00001 -0.00002 -0.00003 0.19183 37 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.08835 38 14 H 1S -0.00001 -0.00001 -0.00001 0.00002 -0.08836 39 15 H 1S 0.00001 0.00002 0.00002 -0.00003 0.04177 40 16 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.04168 26 27 28 29 30 V V V V V Eigenvalues -- 0.15247 0.16765 0.17690 0.18095 0.18244 1 1 C 1S -0.00844 0.23880 -0.13491 0.35950 -0.23861 2 1PX 0.32946 -0.02703 -0.03887 0.22405 0.17315 3 1PY -0.02293 -0.14046 -0.31594 -0.03646 0.15915 4 1PZ -0.00010 0.00000 0.00000 -0.00005 -0.00003 5 2 C 1S -0.00804 0.23853 0.13490 -0.35832 -0.23847 6 1PX 0.32959 -0.02673 0.03885 -0.22500 0.17062 7 1PY 0.02211 0.14074 -0.31594 -0.03565 -0.16019 8 1PZ 0.00002 0.00004 -0.00001 0.00000 -0.00002 9 3 C 1S 0.02569 -0.20877 -0.05051 0.07635 -0.12879 10 1PX 0.36349 0.03322 -0.16435 -0.46023 -0.21039 11 1PY -0.02764 0.18981 0.11086 -0.05083 -0.00905 12 1PZ -0.00004 0.00001 0.00002 0.00002 0.00000 13 4 C 1S -0.09885 0.12222 -0.16636 0.18384 -0.03402 14 1PX 0.27736 -0.13689 -0.08090 -0.22662 -0.27660 15 1PY -0.08323 0.08216 0.53213 -0.00945 -0.00993 16 1PZ -0.00001 0.00002 0.00005 0.00001 0.00001 17 5 C 1S -0.09882 0.12239 0.16639 -0.18379 -0.03647 18 1PX 0.27725 -0.13697 0.08099 0.22828 -0.27470 19 1PY 0.08284 -0.08184 0.53209 -0.00945 0.00940 20 1PZ -0.00004 0.00000 0.00005 -0.00001 0.00004 21 6 C 1S 0.02570 -0.20882 0.05051 -0.07552 -0.12791 22 1PX 0.36332 0.03314 0.16432 0.46145 -0.20746 23 1PY 0.02739 -0.18966 0.11082 -0.05071 0.00858 24 1PZ -0.00001 -0.00005 0.00000 -0.00006 0.00003 25 7 C 1S 0.05262 -0.30570 0.00700 -0.05329 0.05117 26 1PX 0.32899 0.04265 -0.03123 -0.06690 0.35950 27 1PY -0.02010 -0.27961 -0.04420 -0.01121 0.01126 28 1PZ -0.00005 -0.00003 0.00000 0.00001 -0.00006 29 8 C 1S 0.05264 -0.30551 -0.00692 0.05288 0.05032 30 1PX 0.32907 0.04288 0.03117 0.06523 0.35825 31 1PY 0.01996 0.27955 -0.04430 -0.01102 -0.01102 32 1PZ -0.00008 -0.00008 0.00001 0.00000 -0.00005 33 9 H 1S 0.00447 -0.03416 -0.07903 -0.00359 0.12352 34 10 H 1S -0.16418 -0.02180 -0.07017 0.06301 0.28728 35 11 H 1S -0.16427 -0.02174 0.07015 -0.06457 0.28734 36 12 H 1S 0.00413 -0.03393 0.07901 0.00299 0.12215 37 13 H 1S 0.00865 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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 0.84297 37 13 H 1S 0.00000 0.85591 38 14 H 1S 0.00000 0.00000 0.85591 39 15 H 1S 0.00000 0.00000 0.00000 0.79034 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.79037 Gross orbital populations: 1 1 1 C 1S 1.08891 2 1PX 0.94589 3 1PY 0.97092 4 1PZ 0.95496 5 2 C 1S 1.08889 6 1PX 0.94590 7 1PY 0.97094 8 1PZ 0.95499 9 3 C 1S 1.10678 10 1PX 0.97760 11 1PY 1.07206 12 1PZ 1.00760 13 4 C 1S 1.10736 14 1PX 1.04106 15 1PY 0.99570 16 1PZ 0.99046 17 5 C 1S 1.10736 18 1PX 1.04104 19 1PY 0.99571 20 1PZ 0.99042 21 6 C 1S 1.10677 22 1PX 0.97761 23 1PY 1.07208 24 1PZ 1.00765 25 7 C 1S 1.16974 26 1PX 1.04605 27 1PY 1.13680 28 1PZ 1.04700 29 8 C 1S 1.16973 30 1PX 1.04613 31 1PY 1.13682 32 1PZ 1.04693 33 9 H 1S 0.84297 34 10 H 1S 0.85183 35 11 H 1S 0.85184 36 12 H 1S 0.84297 37 13 H 1S 0.85591 38 14 H 1S 0.85591 39 15 H 1S 0.79034 40 16 H 1S 0.79037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960674 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164105 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.399597 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.399604 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851829 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851837 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842969 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.855911 0.000000 0.000000 0.000000 14 H 0.000000 0.855911 0.000000 0.000000 15 H 0.000000 0.000000 0.790345 0.000000 16 H 0.000000 0.000000 0.000000 0.790369 Mulliken charges: 1 1 C 0.039326 2 C 0.039279 3 C -0.164042 4 C -0.134584 5 C -0.134532 6 C -0.164105 7 C -0.399597 8 C -0.399604 9 H 0.157032 10 H 0.148171 11 H 0.148163 12 H 0.157031 13 H 0.144089 14 H 0.144089 15 H 0.209655 16 H 0.209631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039326 2 C 0.039279 3 C -0.007011 4 C 0.013587 5 C 0.013630 6 C -0.007074 7 C -0.045877 8 C -0.045860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4417 Y= 0.0002 Z= 0.0000 Tot= 0.4417 N-N= 1.887587420033D+02 E-N=-3.270714485002D+02 KE=-2.482172951896D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.114046 -1.113039 2 O -1.049394 -1.048880 3 O -0.963252 -0.957570 4 O -0.892043 -0.887581 5 O -0.842460 -0.839626 6 O -0.765205 -0.751987 7 O -0.709601 -0.709009 8 O -0.654671 -0.634222 9 O -0.611661 -0.593994 10 O -0.566118 -0.578920 11 O -0.544115 -0.490081 12 O -0.521049 -0.497017 13 O -0.503421 -0.477929 14 O -0.494722 -0.477838 15 O -0.455411 -0.429262 16 O -0.426990 -0.411546 17 O -0.398662 -0.401331 18 O -0.383986 -0.388591 19 O -0.383064 -0.398390 20 O -0.287333 -0.324051 21 V -0.051581 -0.305701 22 V 0.028481 -0.252798 23 V 0.036329 -0.255737 24 V 0.098509 -0.215457 25 V 0.144198 -0.189034 26 V 0.152472 -0.176290 27 V 0.167647 -0.246121 28 V 0.176903 -0.153191 29 V 0.180949 -0.176315 30 V 0.182439 -0.196095 31 V 0.185701 -0.226172 32 V 0.201495 -0.181019 33 V 0.206554 -0.215094 34 V 0.211557 -0.224703 35 V 0.218505 -0.215538 36 V 0.223579 -0.196579 37 V 0.225310 -0.176343 38 V 0.233969 -0.230175 39 V 0.238539 -0.209039 40 V 0.281801 -0.207055 Total kinetic energy from orbitals=-2.482172951896D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016385692 -0.135923805 -0.000019820 2 6 0.016385701 -0.135812076 -0.000020444 3 6 0.015512717 0.072734858 0.000005810 4 6 0.065117981 -0.024754088 -0.000009847 5 6 -0.065119411 -0.024756847 0.000019144 6 6 -0.015534749 0.072769385 0.000005258 7 6 -0.090868543 0.128342005 0.000022423 8 6 0.090892067 0.128257319 0.000023148 9 1 -0.005415006 -0.000427922 0.000003543 10 1 -0.002572625 -0.004397865 -0.000001366 11 1 0.002575356 -0.004389308 -0.000005385 12 1 0.005399185 -0.000434250 -0.000003724 13 1 -0.000035911 -0.001575496 -0.000001511 14 1 0.000042107 -0.001583502 -0.000004111 15 1 0.152688893 -0.034006768 -0.000004420 16 1 -0.152682070 -0.034041641 -0.000008696 ------------------------------------------------------------------- Cartesian Forces: Max 0.152688893 RMS 0.057141679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.550070808 RMS 0.134869528 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 -- first step. ITU= 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01783 Eigenvalues --- 0.01805 0.01837 0.02086 0.02130 0.02134 Eigenvalues --- 0.02188 0.02226 0.02244 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22497 0.24470 0.25000 Eigenvalues --- 0.25000 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37258 Eigenvalues --- 0.37279 0.37486 0.42043 0.43747 0.46245 Eigenvalues --- 0.47677 0.48706 RFO step: Lambda=-1.02222042D+00 EMin= 1.32596800D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.17065001 RMS(Int)= 0.00881341 Iteration 2 RMS(Cart)= 0.01329712 RMS(Int)= 0.00006930 Iteration 3 RMS(Cart)= 0.00011280 RMS(Int)= 0.00005912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.35581 0.00000 0.08557 0.08569 2.81781 R2 2.60834 0.08575 0.00000 0.01945 0.01951 2.62785 R3 2.75459 -0.01730 0.00000 -0.00416 -0.00416 2.75042 R4 2.60845 0.08571 0.00000 0.01944 0.01950 2.62794 R5 2.75428 -0.01723 0.00000 -0.00415 -0.00415 2.75014 R6 2.65490 -0.06927 0.00000 -0.01626 -0.01632 2.63858 R7 2.07664 -0.00542 0.00000 -0.00134 -0.00134 2.07530 R8 2.62665 -0.02316 0.00000 -0.00604 -0.00617 2.62048 R9 2.07919 -0.00509 0.00000 -0.00126 -0.00126 2.07793 R10 2.65491 -0.06927 0.00000 -0.01625 -0.01632 2.63859 R11 2.07917 -0.00509 0.00000 -0.00126 -0.00126 2.07791 R12 2.07660 -0.00541 0.00000 -0.00133 -0.00133 2.07527 R13 2.02201 0.00039 0.00000 0.00009 0.00009 2.02210 R14 2.02201 -0.07915 0.00000 -0.01905 -0.01905 2.00296 R15 2.02201 0.00040 0.00000 0.00010 0.00010 2.02210 R16 2.02201 -0.07918 0.00000 -0.01905 -0.01905 2.00295 A1 2.10144 -0.11404 0.00000 -0.02880 -0.02862 2.07282 A2 1.86809 0.55007 0.00000 0.14445 0.14436 2.01245 A3 2.31365 -0.43603 0.00000 -0.11565 -0.11574 2.19791 A4 2.10154 -0.11405 0.00000 -0.02881 -0.02862 2.07292 A5 1.86811 0.55004 0.00000 0.14445 0.14435 2.01246 A6 2.31354 -0.43599 0.00000 -0.11564 -0.11573 2.19781 A7 2.06738 0.10870 0.00000 0.02914 0.02914 2.09651 A8 2.11658 -0.05471 0.00000 -0.01467 -0.01467 2.10191 A9 2.09922 -0.05399 0.00000 -0.01447 -0.01447 2.08476 A10 2.11427 0.00535 0.00000 -0.00033 -0.00052 2.11375 A11 2.07888 -0.00262 0.00000 0.00018 0.00027 2.07916 A12 2.09003 -0.00273 0.00000 0.00015 0.00024 2.09028 A13 2.11431 0.00534 0.00000 -0.00033 -0.00052 2.11380 A14 2.09008 -0.00273 0.00000 0.00015 0.00024 2.09032 A15 2.07880 -0.00261 0.00000 0.00018 0.00028 2.07907 A16 2.06743 0.10869 0.00000 0.02914 0.02914 2.09657 A17 2.11664 -0.05471 0.00000 -0.01467 -0.01467 2.10197 A18 2.09911 -0.05398 0.00000 -0.01446 -0.01446 2.08465 A19 2.09440 -0.08888 0.00000 -0.02523 -0.02523 2.06917 A20 2.09440 0.18085 0.00000 0.05134 0.05134 2.14573 A21 2.09440 -0.09197 0.00000 -0.02611 -0.02611 2.06829 A22 2.09440 -0.08886 0.00000 -0.02522 -0.02522 2.06917 A23 2.09440 0.18083 0.00000 0.05133 0.05133 2.14572 A24 2.09440 -0.09196 0.00000 -0.02610 -0.02610 2.06829 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00002 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00001 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00003 0.00000 0.00001 0.00001 -0.00006 D5 0.00021 0.00001 0.00000 0.00000 0.00000 0.00021 D6 -3.14138 -0.00001 0.00000 0.00000 0.00000 -3.14138 D7 -3.14144 0.00003 0.00000 0.00001 0.00001 -3.14143 D8 0.00015 0.00001 0.00000 0.00000 0.00000 0.00015 D9 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D10 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00006 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14158 D13 0.00011 0.00001 0.00000 0.00000 0.00000 0.00011 D14 -3.14144 -0.00001 0.00000 0.00000 0.00000 -3.14144 D15 3.14156 0.00006 0.00000 0.00002 0.00002 3.14158 D16 0.00002 0.00004 0.00000 0.00001 0.00001 0.00003 D17 -3.14138 0.00001 0.00000 0.00000 0.00000 -3.14138 D18 0.00021 0.00003 0.00000 0.00001 0.00001 0.00022 D19 0.00033 -0.00001 0.00000 0.00000 0.00000 0.00032 D20 -3.14126 0.00002 0.00000 0.00001 0.00001 -3.14126 D21 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 D22 3.14157 -0.00001 0.00000 0.00000 0.00000 3.14157 D23 3.14153 0.00002 0.00000 0.00001 0.00001 3.14154 D24 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00007 D25 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 D26 3.14145 -0.00001 0.00000 0.00000 0.00000 3.14145 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D29 -0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00012 D30 3.14148 0.00001 0.00000 0.00000 0.00000 3.14148 D31 -3.14155 -0.00002 0.00000 0.00000 0.00000 -3.14156 D32 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.550071 0.000450 NO RMS Force 0.134870 0.000300 NO Maximum Displacement 0.735563 0.001800 NO RMS Displacement 0.176873 0.001200 NO Predicted change in Energy=-3.314686D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116235 -0.258152 -0.000011 2 6 0 -1.625112 -0.258145 -0.000004 3 6 0 -0.955818 0.960849 0.000003 4 6 0 -1.677237 2.156314 0.000130 5 6 0 -3.063937 2.156307 0.000245 6 6 0 -3.785398 0.960856 0.000245 7 6 0 -3.738350 -1.573957 -0.000230 8 6 0 -1.003042 -1.573803 -0.000142 9 1 0 0.141924 0.992694 -0.000136 10 1 0 -1.131374 3.110849 0.000153 11 1 0 -3.609847 3.110804 0.000484 12 1 0 -4.883115 0.992855 0.000445 13 1 0 -4.806679 -1.634613 -0.000188 14 1 0 0.065288 -1.634450 0.000054 15 1 0 -1.560839 -2.475072 -0.000437 16 1 0 -3.180545 -2.475225 -0.000431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491123 0.000000 3 C 2.480598 1.390648 0.000000 4 C 2.810759 2.415022 1.396275 0.000000 5 C 2.415025 2.810657 2.423486 1.386700 0.000000 6 C 1.390597 2.480483 2.829581 2.423523 1.396284 7 C 1.455462 2.489404 3.764004 4.261820 3.790738 8 C 2.489281 1.455310 2.535092 3.790556 4.261573 9 H 3.490017 2.164952 1.098204 2.159482 3.410504 10 H 3.910223 3.404981 2.157155 1.099592 2.155447 11 H 3.404926 3.910113 3.415578 2.155465 1.099583 12 H 2.164921 3.489926 3.927428 3.410468 2.159405 13 H 2.179964 3.466559 4.643873 4.915744 4.172316 14 H 3.466451 2.179832 2.788948 4.172084 4.915473 15 H 2.708134 2.217859 3.488783 4.632849 4.869186 16 H 2.218006 2.708286 4.093412 4.869404 4.633000 6 7 8 9 10 6 C 0.000000 7 C 2.535249 0.000000 8 C 3.763775 2.735308 0.000000 9 H 3.927452 4.652335 2.810312 0.000000 10 H 3.415599 5.361318 4.686409 2.471410 0.000000 11 H 2.157103 4.686523 5.361060 4.308384 2.478473 12 H 1.098183 2.810517 4.652171 5.025040 4.308302 13 H 2.789171 1.070049 3.804123 5.602804 6.002273 14 H 4.643640 3.804119 1.070050 2.628261 4.893859 15 H 4.093198 2.356600 1.059917 3.863264 5.602406 16 H 3.488911 1.059921 2.356709 4.802631 5.950069 11 12 13 14 15 11 H 0.000000 12 H 2.471219 0.000000 13 H 4.894016 2.628579 0.000000 14 H 6.002003 5.602626 4.871967 0.000000 15 H 5.949827 4.802503 3.352886 1.830557 0.000000 16 H 5.602502 3.863460 1.830558 3.352959 1.619705 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 -0.533407 -0.745531 0.000035 2 6 0 -0.533228 0.745591 0.000028 3 6 0 0.685843 1.414746 0.000022 4 6 0 1.881225 0.693188 -0.000106 5 6 0 1.881058 -0.693511 -0.000221 6 6 0 0.685524 -1.414835 -0.000221 7 6 0 -1.849283 -1.367495 0.000254 8 6 0 -1.848814 1.367813 0.000167 9 1 0 0.717814 2.512484 0.000161 10 1 0 2.835823 1.238942 -0.000129 11 1 0 2.835492 -1.239531 -0.000459 12 1 0 0.717396 -2.512556 -0.000421 13 1 0 -1.910063 -2.435817 0.000213 14 1 0 -1.909338 2.436150 -0.000030 15 1 0 -2.750148 0.810119 0.000462 16 1 0 -2.750487 -0.809586 0.000455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4400223 2.2472117 1.3592650 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 186.6944296929 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 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) = 0.129978570375 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0053 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 -0.000266125 -0.131412631 -0.000018791 2 6 0.000251633 -0.131311234 -0.000022114 3 6 0.011355458 0.065548430 0.000006461 4 6 0.066297696 -0.021617665 -0.000009407 5 6 -0.066299709 -0.021621819 0.000018751 6 6 -0.011373868 0.065577072 0.000004644 7 6 0.017909234 0.100002151 0.000017364 8 6 -0.017871362 0.099915651 0.000012914 9 1 -0.004144383 -0.001137952 0.000003105 10 1 -0.002290356 -0.003598326 -0.000001508 11 1 0.002293244 -0.003590293 -0.000005163 12 1 0.004129616 -0.001144491 -0.000003383 13 1 -0.000756352 -0.002894132 -0.000001315 14 1 0.000762708 -0.002901635 -0.000004517 15 1 -0.000238444 -0.004912656 0.000003869 16 1 0.000241009 -0.004900468 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.131412631 RMS 0.039225912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.090794638 RMS 0.020240967 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= -1.15D-01 DEPred=-3.31D-01 R= 3.47D-01 Trust test= 3.47D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01732 Eigenvalues --- 0.01795 0.01823 0.02086 0.02130 0.02134 Eigenvalues --- 0.02188 0.02226 0.02241 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16543 0.22000 0.22595 0.24438 0.25000 Eigenvalues --- 0.33652 0.33654 0.33802 0.33805 0.35240 Eigenvalues --- 0.36693 0.37230 0.37230 0.37230 0.37254 Eigenvalues --- 0.37269 0.42031 0.43703 0.46188 0.47645 Eigenvalues --- 0.48422 3.64701 RFO step: Lambda=-1.20046123D-01 EMin= 1.32596800D-02 Quartic linear search produced a step of 0.63736. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.12096045 RMS(Int)= 0.00574229 Iteration 2 RMS(Cart)= 0.00937326 RMS(Int)= 0.00014183 Iteration 3 RMS(Cart)= 0.00004098 RMS(Int)= 0.00013961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81781 0.00860 0.05461 -0.03434 0.02056 2.83838 R2 2.62785 0.04676 0.01243 0.06427 0.07684 2.70468 R3 2.75042 -0.09079 -0.00265 -0.18183 -0.18449 2.56594 R4 2.62794 0.04673 0.01243 0.06424 0.07679 2.70474 R5 2.75014 -0.09068 -0.00264 -0.18153 -0.18417 2.56596 R6 2.63858 -0.03114 -0.01040 -0.04515 -0.05569 2.58288 R7 2.07530 -0.00418 -0.00085 -0.00833 -0.00919 2.06612 R8 2.62048 0.04552 -0.00393 0.07872 0.07450 2.69498 R9 2.07793 -0.00426 -0.00080 -0.00860 -0.00940 2.06853 R10 2.63859 -0.03114 -0.01040 -0.04515 -0.05570 2.58290 R11 2.07791 -0.00426 -0.00080 -0.00859 -0.00939 2.06852 R12 2.07527 -0.00416 -0.00085 -0.00830 -0.00915 2.06611 R13 2.02210 0.00092 0.00006 0.00181 0.00187 2.02397 R14 2.00296 0.00429 -0.01214 0.02048 0.00834 2.01130 R15 2.02210 0.00093 0.00006 0.00182 0.00188 2.02399 R16 2.00295 0.00430 -0.01214 0.02050 0.00836 2.01131 A1 2.07282 -0.00765 -0.01824 -0.00216 -0.01995 2.05287 A2 2.01245 0.03590 0.09201 0.02384 0.11563 2.12809 A3 2.19791 -0.02825 -0.07377 -0.02169 -0.09568 2.10223 A4 2.07292 -0.00768 -0.01824 -0.00223 -0.02003 2.05289 A5 2.01246 0.03591 0.09200 0.02387 0.11565 2.12811 A6 2.19781 -0.02823 -0.07376 -0.02164 -0.09563 2.10218 A7 2.09651 0.00659 0.01857 0.00546 0.02401 2.12053 A8 2.10191 -0.00435 -0.00935 -0.00647 -0.01581 2.08610 A9 2.08476 -0.00224 -0.00922 0.00101 -0.00820 2.07655 A10 2.11375 0.00110 -0.00033 -0.00323 -0.00399 2.10976 A11 2.07916 -0.00034 0.00017 0.00236 0.00275 2.08191 A12 2.09028 -0.00076 0.00015 0.00087 0.00124 2.09152 A13 2.11380 0.00108 -0.00033 -0.00326 -0.00402 2.10977 A14 2.09032 -0.00076 0.00015 0.00086 0.00123 2.09155 A15 2.07907 -0.00033 0.00018 0.00240 0.00279 2.08186 A16 2.09657 0.00657 0.01857 0.00542 0.02398 2.12055 A17 2.10197 -0.00435 -0.00935 -0.00647 -0.01581 2.08615 A18 2.08465 -0.00222 -0.00922 0.00105 -0.00816 2.07649 A19 2.06917 0.00225 -0.01608 0.01637 0.00029 2.06945 A20 2.14573 0.00125 0.03272 -0.01246 0.02026 2.16599 A21 2.06829 -0.00350 -0.01664 -0.00391 -0.02055 2.04774 A22 2.06917 0.00226 -0.01608 0.01638 0.00030 2.06947 A23 2.14572 0.00126 0.03271 -0.01243 0.02028 2.16601 A24 2.06829 -0.00351 -0.01664 -0.00395 -0.02059 2.04771 D1 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 D3 3.14143 0.00000 0.00000 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00007 D5 0.00021 0.00000 0.00000 -0.00002 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D7 -3.14143 0.00000 0.00001 0.00000 0.00000 -3.14143 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 3.14153 0.00000 0.00000 0.00001 0.00001 3.14155 D10 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00006 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D13 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D14 -3.14144 0.00000 0.00000 -0.00002 -0.00002 -3.14146 D15 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14158 D16 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 D17 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D18 0.00022 0.00000 0.00001 -0.00002 -0.00001 0.00021 D19 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00028 D20 -3.14126 -0.00001 0.00000 -0.00004 -0.00004 -3.14129 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D23 3.14154 0.00000 0.00000 0.00001 0.00002 3.14156 D24 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 3.14145 0.00000 0.00000 0.00002 0.00002 3.14146 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D29 -0.00012 0.00000 0.00000 0.00002 0.00001 -0.00010 D30 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 D31 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D32 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.090795 0.000450 NO RMS Force 0.020241 0.000300 NO Maximum Displacement 0.429019 0.001800 NO RMS Displacement 0.116518 0.001200 NO Predicted change in Energy=-1.890244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121672 -0.344813 -0.000023 2 6 0 -1.619667 -0.344826 -0.000021 3 6 0 -0.956058 0.923323 -0.000002 4 6 0 -1.657561 2.096372 0.000126 5 6 0 -3.083684 2.096377 0.000252 6 6 0 -3.785216 0.923337 0.000240 7 6 0 -3.839824 -1.497192 -0.000220 8 6 0 -0.901493 -1.497208 -0.000135 9 1 0 0.136682 0.959619 -0.000128 10 1 0 -1.112978 3.045908 0.000148 11 1 0 -3.628290 3.045896 0.000477 12 1 0 -4.877950 0.959729 0.000427 13 1 0 -4.909022 -1.434419 -0.000166 14 1 0 0.167713 -1.434444 0.000056 15 1 0 -1.333812 -2.469791 -0.000417 16 1 0 -3.407483 -2.469759 -0.000437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502005 0.000000 3 C 2.509593 1.431286 0.000000 4 C 2.846578 2.441492 1.366803 0.000000 5 C 2.441486 2.846545 2.429577 1.426123 0.000000 6 C 1.431257 2.509550 2.829158 2.429595 1.366810 7 C 1.357836 2.501408 3.764970 4.204281 3.672258 8 C 2.501441 1.357850 2.421146 3.672254 4.204260 9 H 3.509760 2.187771 1.093343 2.124033 3.415110 10 H 3.941046 3.428383 2.128377 1.094618 2.187531 11 H 3.428349 3.941011 3.412644 2.187549 1.094616 12 H 2.187772 3.509740 3.922061 3.415094 2.123996 13 H 2.093289 3.465122 4.602703 4.799842 3.974717 14 H 3.465162 2.093322 2.611882 3.974706 4.799821 15 H 2.777044 2.144106 3.414078 4.577626 4.889984 16 H 2.144081 2.776981 4.185988 4.889967 4.577602 6 7 8 9 10 6 C 0.000000 7 C 2.421144 0.000000 8 C 3.764956 2.938331 0.000000 9 H 3.922067 4.674241 2.667172 0.000000 10 H 3.412648 5.298627 4.548035 2.431923 0.000000 11 H 2.128353 4.548010 5.298605 4.304366 2.515312 12 H 1.093340 2.667239 4.674264 5.014633 4.304319 13 H 2.611886 1.071039 4.008021 5.584850 5.872247 14 H 4.602693 4.008029 1.071047 2.394265 4.659799 15 H 4.186012 2.688131 1.064340 3.731382 5.520118 16 H 3.414056 1.064334 2.688092 4.931708 5.973888 11 12 13 14 15 11 H 0.000000 12 H 2.431819 0.000000 13 H 4.659775 2.394350 0.000000 14 H 5.872231 5.584871 5.076735 0.000000 15 H 5.973897 4.931787 3.722113 1.823876 0.000000 16 H 5.520073 3.731442 1.823883 3.722084 2.073671 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 -0.600806 -0.751016 0.000046 2 6 0 -0.600796 0.750988 0.000043 3 6 0 0.667364 1.414578 0.000025 4 6 0 1.840402 0.713058 -0.000104 5 6 0 1.840384 -0.713066 -0.000229 6 6 0 0.667334 -1.414580 -0.000217 7 6 0 -1.753195 -1.469151 0.000242 8 6 0 -1.753167 1.469180 0.000157 9 1 0 0.703676 2.507318 0.000151 10 1 0 2.789946 1.257626 -0.000126 11 1 0 2.789896 -1.257686 -0.000455 12 1 0 0.703709 -2.507315 -0.000404 13 1 0 -1.690439 -2.538350 0.000189 14 1 0 -1.690387 2.538385 -0.000034 15 1 0 -2.725757 1.036876 0.000440 16 1 0 -2.725756 -1.036795 0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275928 2.3861292 1.3718979 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 187.1634952616 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000050 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) = 0.928962894068E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0037 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 0.014750067 -0.035773743 -0.000003757 2 6 -0.014722627 -0.035770579 -0.000011883 3 6 0.003009512 0.039408191 0.000006353 4 6 0.029112216 -0.009109853 -0.000004946 5 6 -0.029116610 -0.009115836 0.000012917 6 6 -0.003016085 0.039435113 0.000002475 7 6 0.007635237 0.021669101 0.000003066 8 6 -0.007644234 0.021678004 0.000003212 9 1 -0.001042459 -0.002978556 0.000001839 10 1 -0.003809865 -0.000450258 -0.000001023 11 1 0.003812657 -0.000446826 -0.000003898 12 1 0.001038629 -0.002983715 -0.000002221 13 1 -0.006145276 -0.006857357 -0.000001433 14 1 0.006139484 -0.006854558 -0.000004660 15 1 -0.000481842 -0.005922291 0.000004708 16 1 0.000481198 -0.005926836 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.039435113 RMS 0.013939625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028091417 RMS 0.006326185 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 2 3 DE= -3.71D-02 DEPred=-1.89D-02 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1296D+00 Trust test= 1.96D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01686 Eigenvalues --- 0.01756 0.01841 0.02085 0.02132 0.02133 Eigenvalues --- 0.02187 0.02225 0.02239 0.15481 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16629 0.22000 0.22410 0.24437 0.25000 Eigenvalues --- 0.31757 0.33654 0.33699 0.33804 0.33812 Eigenvalues --- 0.36619 0.37230 0.37230 0.37249 0.37268 Eigenvalues --- 0.39366 0.42036 0.44411 0.45572 0.47630 Eigenvalues --- 0.50483 1.22385 RFO step: Lambda=-6.31965883D-03 EMin= 1.32596800D-02 Quartic linear search produced a step of 0.17517. Iteration 1 RMS(Cart)= 0.02283452 RMS(Int)= 0.00027415 Iteration 2 RMS(Cart)= 0.00038068 RMS(Int)= 0.00007496 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83838 -0.00752 0.00360 -0.01169 -0.00793 2.83045 R2 2.70468 0.02809 0.01346 0.05378 0.06731 2.77199 R3 2.56594 -0.00858 -0.03232 0.01343 -0.01888 2.54705 R4 2.70474 0.02807 0.01345 0.05375 0.06727 2.77201 R5 2.56596 -0.00860 -0.03226 0.01331 -0.01896 2.54701 R6 2.58288 -0.01191 -0.00976 -0.02212 -0.03195 2.55093 R7 2.06612 -0.00114 -0.00161 -0.00204 -0.00365 2.06247 R8 2.69498 0.01808 0.01305 0.02678 0.03968 2.73466 R9 2.06853 -0.00229 -0.00165 -0.00591 -0.00756 2.06097 R10 2.58290 -0.01192 -0.00976 -0.02212 -0.03196 2.55094 R11 2.06852 -0.00228 -0.00164 -0.00591 -0.00755 2.06097 R12 2.06611 -0.00114 -0.00160 -0.00203 -0.00364 2.06248 R13 2.02397 0.00573 0.00033 0.01738 0.01770 2.04167 R14 2.01130 0.00561 0.00146 0.01242 0.01388 2.02518 R15 2.02399 0.00573 0.00033 0.01736 0.01769 2.04167 R16 2.01131 0.00561 0.00146 0.01241 0.01387 2.02518 A1 2.05287 -0.00248 -0.00349 -0.01001 -0.01326 2.03961 A2 2.12809 -0.00019 0.02026 0.00401 0.02414 2.15223 A3 2.10223 0.00267 -0.01676 0.00600 -0.01088 2.09135 A4 2.05289 -0.00248 -0.00351 -0.01001 -0.01327 2.03962 A5 2.12811 -0.00019 0.02026 0.00398 0.02412 2.15224 A6 2.10218 0.00268 -0.01675 0.00602 -0.01085 2.09133 A7 2.12053 0.00231 0.00421 0.01314 0.01734 2.13786 A8 2.08610 -0.00419 -0.00277 -0.02686 -0.02963 2.05648 A9 2.07655 0.00188 -0.00144 0.01372 0.01229 2.08884 A10 2.10976 0.00018 -0.00070 -0.00313 -0.00406 2.10570 A11 2.08191 0.00310 0.00048 0.02382 0.02442 2.10632 A12 2.09152 -0.00328 0.00022 -0.02069 -0.02036 2.07116 A13 2.10977 0.00017 -0.00070 -0.00313 -0.00407 2.10571 A14 2.09155 -0.00328 0.00022 -0.02071 -0.02038 2.07117 A15 2.08186 0.00310 0.00049 0.02385 0.02445 2.10631 A16 2.12055 0.00231 0.00420 0.01314 0.01733 2.13787 A17 2.08615 -0.00420 -0.00277 -0.02689 -0.02966 2.05650 A18 2.07649 0.00189 -0.00143 0.01376 0.01233 2.08882 A19 2.06945 0.00840 0.00005 0.04924 0.04929 2.11875 A20 2.16599 -0.00222 0.00355 -0.00179 0.00176 2.16776 A21 2.04774 -0.00618 -0.00360 -0.04746 -0.05106 1.99668 A22 2.06947 0.00840 0.00005 0.04922 0.04928 2.11875 A23 2.16601 -0.00222 0.00355 -0.00181 0.00175 2.16775 A24 2.04771 -0.00618 -0.00361 -0.04742 -0.05102 1.99668 D1 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D2 3.14148 0.00000 0.00000 -0.00003 -0.00004 3.14145 D3 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D4 -0.00007 0.00000 0.00000 -0.00007 -0.00008 -0.00015 D5 0.00020 0.00000 0.00000 -0.00005 -0.00005 0.00015 D6 -3.14140 0.00000 0.00000 -0.00005 -0.00006 -3.14146 D7 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D8 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D9 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D10 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D11 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D13 0.00010 0.00000 0.00000 -0.00003 -0.00004 0.00006 D14 -3.14146 0.00000 0.00000 -0.00005 -0.00005 -3.14151 D15 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D16 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D17 -3.14140 0.00000 0.00000 -0.00015 -0.00015 -3.14155 D18 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00001 D19 0.00028 0.00000 -0.00001 -0.00022 -0.00023 0.00005 D20 -3.14129 -0.00001 -0.00001 -0.00028 -0.00028 -3.14158 D21 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D22 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D23 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D24 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D25 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00005 D26 3.14146 0.00000 0.00000 0.00006 0.00006 3.14152 D27 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D28 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D29 -0.00010 0.00000 0.00000 0.00005 0.00006 -0.00005 D30 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D31 -3.14157 0.00000 0.00000 -0.00004 -0.00005 3.14157 D32 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.028091 0.000450 NO RMS Force 0.006326 0.000300 NO Maximum Displacement 0.080368 0.001800 NO RMS Displacement 0.022624 0.001200 NO Predicted change in Energy=-4.271192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119558 -0.365030 -0.000028 2 6 0 -1.621750 -0.365040 -0.000057 3 6 0 -0.958949 0.943562 -0.000003 4 6 0 -1.647063 2.104905 0.000141 5 6 0 -3.094183 2.104916 0.000300 6 6 0 -3.782319 0.943583 0.000247 7 6 0 -3.859828 -1.491387 -0.000243 8 6 0 -0.881498 -1.491380 -0.000136 9 1 0 0.132309 0.961952 -0.000107 10 1 0 -1.123837 3.061820 0.000153 11 1 0 -3.617404 3.061833 0.000484 12 1 0 -4.873579 0.962022 0.000399 13 1 0 -4.939629 -1.455213 -0.000198 14 1 0 0.198303 -1.455215 -0.000113 15 1 0 -1.291319 -2.481604 -0.000192 16 1 0 -3.450012 -2.481614 -0.000470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497808 0.000000 3 C 2.525994 1.466883 0.000000 4 C 2.875556 2.470075 1.349895 0.000000 5 C 2.470076 2.875541 2.430631 1.447120 0.000000 6 C 1.466874 2.525975 2.823370 2.430636 1.349899 7 C 1.347843 2.505524 3.787358 4.222517 3.676902 8 C 2.505510 1.347819 2.436174 3.676868 4.222478 9 H 3.512196 2.199462 1.091413 2.114830 3.422954 10 H 3.965627 3.462844 2.124666 1.090619 2.190417 11 H 3.462837 3.965614 3.399185 2.190424 1.090620 12 H 2.199468 3.512191 3.914674 3.422950 2.114818 13 H 2.121594 3.492391 4.647573 4.849272 4.010011 14 H 3.492378 2.121574 2.663337 4.009966 4.849226 15 H 2.796845 2.142201 3.441254 4.600284 4.928131 16 H 2.142225 2.796861 4.235237 4.928163 4.600312 6 7 8 9 10 6 C 0.000000 7 C 2.436203 0.000000 8 C 3.787322 2.978331 0.000000 9 H 3.914672 4.685727 2.654552 0.000000 10 H 3.399184 5.312000 4.559645 2.446906 0.000000 11 H 2.124660 4.559669 5.311962 4.297656 2.493567 12 H 1.091416 2.654602 4.685712 5.005889 4.297640 13 H 2.663379 1.080407 4.058293 5.618474 5.913024 14 H 4.647535 4.058292 1.080406 2.418068 4.706555 15 H 4.235207 2.752774 1.071679 3.726231 5.545953 16 H 3.441279 1.071681 2.752786 4.969022 6.011718 11 12 13 14 15 11 H 0.000000 12 H 2.446872 0.000000 13 H 4.706590 2.418138 0.000000 14 H 5.912981 5.618454 5.137932 0.000000 15 H 6.011685 4.969019 3.789939 1.808991 0.000000 16 H 5.545974 3.726282 1.808994 3.789947 2.158693 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 -0.623603 -0.748894 0.000051 2 6 0 -0.623566 0.748913 0.000080 3 6 0 0.685057 1.411673 0.000026 4 6 0 1.846379 0.723523 -0.000118 5 6 0 1.846344 -0.723597 -0.000277 6 6 0 0.684989 -1.411697 -0.000224 7 6 0 -1.749983 -1.489130 0.000266 8 6 0 -1.749883 1.489201 0.000159 9 1 0 0.703481 2.502931 0.000130 10 1 0 2.803310 1.246719 -0.000130 11 1 0 2.803245 -1.246848 -0.000461 12 1 0 0.703395 -2.502957 -0.000376 13 1 0 -1.713843 -2.568932 0.000221 14 1 0 -1.713684 2.569000 0.000136 15 1 0 -2.740119 1.079410 0.000215 16 1 0 -2.740197 -1.079283 0.000493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1887490 2.3641933 1.3576260 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 186.6015205297 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000004 0.000008 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) = 0.880579609563E-01 A.U. after 12 cycles NFock= 11 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 0.005804173 -0.006553669 -0.000000104 2 6 -0.005816694 -0.006528400 -0.000001502 3 6 0.001231660 0.006181420 -0.000001530 4 6 0.007461158 -0.000866951 -0.000000220 5 6 -0.007462711 -0.000869927 0.000001887 6 6 -0.001235268 0.006185654 0.000000135 7 6 0.002433432 0.009040186 0.000001934 8 6 -0.002419486 0.009015205 0.000003239 9 1 -0.000228538 -0.002846935 0.000000313 10 1 -0.002053903 0.000461193 0.000000457 11 1 0.002055041 0.000461619 -0.000000379 12 1 0.000229023 -0.002849193 -0.000000898 13 1 -0.000367745 -0.002555801 -0.000000792 14 1 0.000369622 -0.002556825 -0.000001734 15 1 -0.000883602 -0.002860065 -0.000000258 16 1 0.000883838 -0.002857511 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.009040186 RMS 0.003466192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008081392 RMS 0.002070512 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 2 3 4 DE= -4.84D-03 DEPred=-4.27D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2947D-01 Trust test= 1.13D+00 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01676 Eigenvalues --- 0.01747 0.01851 0.02083 0.02130 0.02134 Eigenvalues --- 0.02184 0.02222 0.02238 0.12121 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16202 Eigenvalues --- 0.16639 0.22000 0.22637 0.24440 0.25000 Eigenvalues --- 0.31287 0.33654 0.33694 0.33804 0.33812 Eigenvalues --- 0.37230 0.37230 0.37238 0.37268 0.37422 Eigenvalues --- 0.42018 0.44384 0.44732 0.45926 0.47618 Eigenvalues --- 0.50053 1.17546 RFO step: Lambda=-7.15623718D-04 EMin= 1.32596800D-02 Quartic linear search produced a step of 0.26023. Iteration 1 RMS(Cart)= 0.01120326 RMS(Int)= 0.00015050 Iteration 2 RMS(Cart)= 0.00015264 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83045 -0.00808 -0.00206 -0.01574 -0.01778 2.81267 R2 2.77199 0.00292 0.01752 -0.00415 0.01338 2.78537 R3 2.54705 -0.00465 -0.00491 -0.00606 -0.01097 2.53608 R4 2.77201 0.00291 0.01751 -0.00414 0.01338 2.78538 R5 2.54701 -0.00462 -0.00493 -0.00594 -0.01088 2.53613 R6 2.55093 -0.00018 -0.00831 0.00502 -0.00331 2.54762 R7 2.06247 -0.00028 -0.00095 -0.00027 -0.00121 2.06126 R8 2.73466 0.00574 0.01033 0.00603 0.01632 2.75098 R9 2.06097 -0.00058 -0.00197 -0.00077 -0.00273 2.05824 R10 2.55094 -0.00018 -0.00832 0.00501 -0.00332 2.54762 R11 2.06097 -0.00058 -0.00197 -0.00077 -0.00273 2.05824 R12 2.06248 -0.00028 -0.00095 -0.00027 -0.00122 2.06126 R13 2.04167 0.00028 0.00461 -0.00189 0.00272 2.04439 R14 2.02518 0.00298 0.00361 0.00511 0.00872 2.03391 R15 2.04167 0.00028 0.00460 -0.00188 0.00272 2.04440 R16 2.02518 0.00298 0.00361 0.00512 0.00873 2.03391 A1 2.03961 0.00163 -0.00345 0.00479 0.00139 2.04099 A2 2.15223 -0.00376 0.00628 -0.00143 0.00483 2.15705 A3 2.09135 0.00213 -0.00283 -0.00336 -0.00621 2.08514 A4 2.03962 0.00162 -0.00345 0.00477 0.00136 2.04099 A5 2.15224 -0.00376 0.00628 -0.00143 0.00482 2.15706 A6 2.09133 0.00213 -0.00282 -0.00334 -0.00618 2.08514 A7 2.13786 -0.00095 0.00451 -0.00319 0.00132 2.13918 A8 2.05648 -0.00246 -0.00771 -0.01778 -0.02549 2.03099 A9 2.08884 0.00341 0.00320 0.02097 0.02417 2.11302 A10 2.10570 -0.00067 -0.00106 -0.00159 -0.00269 2.10301 A11 2.10632 0.00242 0.00635 0.01354 0.01992 2.12624 A12 2.07116 -0.00175 -0.00530 -0.01195 -0.01723 2.05393 A13 2.10571 -0.00068 -0.00106 -0.00159 -0.00269 2.10301 A14 2.07117 -0.00175 -0.00530 -0.01196 -0.01724 2.05393 A15 2.10631 0.00242 0.00636 0.01355 0.01993 2.12624 A16 2.13787 -0.00095 0.00451 -0.00320 0.00131 2.13918 A17 2.05650 -0.00246 -0.00772 -0.01779 -0.02551 2.03099 A18 2.08882 0.00341 0.00321 0.02099 0.02420 2.11301 A19 2.11875 0.00331 0.01283 0.01140 0.02422 2.14297 A20 2.16776 -0.00137 0.00046 0.00174 0.00220 2.16995 A21 1.99668 -0.00193 -0.01329 -0.01313 -0.02642 1.97026 A22 2.11875 0.00331 0.01282 0.01140 0.02423 2.14298 A23 2.16775 -0.00137 0.00045 0.00174 0.00220 2.16995 A24 1.99668 -0.00193 -0.01328 -0.01315 -0.02643 1.97025 D1 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D2 3.14145 0.00000 -0.00001 0.00000 -0.00001 3.14144 D3 3.14144 0.00000 0.00000 -0.00002 -0.00002 3.14143 D4 -0.00015 0.00000 -0.00002 -0.00002 -0.00004 -0.00018 D5 0.00015 0.00000 -0.00001 -0.00002 -0.00004 0.00011 D6 -3.14146 0.00000 -0.00002 -0.00001 -0.00003 -3.14149 D7 -3.14144 0.00000 0.00000 -0.00001 -0.00002 -3.14146 D8 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00013 D9 3.14158 0.00000 0.00001 0.00003 0.00003 -3.14158 D10 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D13 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00009 D14 -3.14151 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D15 -3.14154 0.00000 0.00001 0.00003 0.00004 -3.14149 D16 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00008 D17 -3.14155 0.00000 -0.00004 -0.00010 -0.00014 3.14150 D18 0.00001 0.00000 -0.00005 0.00006 0.00000 0.00001 D19 0.00005 0.00000 -0.00006 -0.00010 -0.00016 -0.00011 D20 -3.14158 0.00000 -0.00007 0.00006 -0.00002 3.14159 D21 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D22 -3.14157 0.00000 0.00001 -0.00003 -0.00002 -3.14159 D23 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D24 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 D25 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 D26 3.14152 0.00000 0.00001 0.00001 0.00003 3.14155 D27 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14155 D28 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D29 -0.00005 0.00000 0.00001 0.00002 0.00004 -0.00001 D30 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D31 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14157 D32 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.008081 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.044699 0.001800 NO RMS Displacement 0.011192 0.001200 NO Predicted change in Energy=-5.444570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114850 -0.364737 -0.000018 2 6 0 -1.626450 -0.364751 -0.000053 3 6 0 -0.958653 0.949255 -0.000012 4 6 0 -1.642756 2.110933 0.000151 5 6 0 -3.098513 2.110941 0.000313 6 6 0 -3.782629 0.949271 0.000239 7 6 0 -3.857339 -1.482668 -0.000235 8 6 0 -0.883963 -1.482718 -0.000102 9 1 0 0.132063 0.938338 -0.000102 10 1 0 -1.136768 3.075441 0.000174 11 1 0 -3.604491 3.075455 0.000486 12 1 0 -4.873346 0.938369 0.000363 13 1 0 -4.939078 -1.467421 -0.000221 14 1 0 0.197777 -1.467497 -0.000215 15 1 0 -1.288563 -2.480073 -0.000131 16 1 0 -3.452757 -2.480029 -0.000458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488400 0.000000 3 C 2.525027 1.473962 0.000000 4 C 2.880278 2.475738 1.348144 0.000000 5 C 2.475732 2.880282 2.434855 1.455758 0.000000 6 C 1.473956 2.525027 2.823976 2.434854 1.348144 7 C 1.342036 2.495317 3.783733 4.221179 3.672853 8 C 2.495343 1.342064 2.433119 3.672886 4.221211 9 H 3.498636 2.188701 1.090771 2.127196 3.436805 10 H 3.968329 3.474868 2.133634 1.089174 2.186025 11 H 3.474863 3.968333 3.394288 2.186026 1.089174 12 H 2.188697 3.498637 3.914709 3.436804 2.127195 13 H 2.131600 3.491330 4.656620 4.865219 4.023972 14 H 3.491357 2.131631 2.679182 4.024018 4.865260 15 H 2.794632 2.142138 3.445160 4.604648 4.934909 16 H 2.142111 2.794601 4.240347 4.934879 4.604617 6 7 8 9 10 6 C 0.000000 7 C 2.433087 0.000000 8 C 3.783759 2.973376 0.000000 9 H 3.914708 4.666541 2.625609 0.000000 10 H 3.394286 5.308283 4.565164 2.485386 0.000000 11 H 2.133633 4.565131 5.308315 4.304545 2.467723 12 H 1.090772 2.625584 4.666566 5.005410 4.304544 13 H 2.679137 1.081846 4.055143 5.612856 5.924117 14 H 4.656651 4.055144 1.081847 2.406732 4.734902 15 H 4.240373 2.755617 1.076298 3.701852 5.557587 16 H 3.445129 1.076297 2.755599 4.953400 6.018891 11 12 13 14 15 11 H 0.000000 12 H 2.485384 0.000000 13 H 4.734854 2.406687 0.000000 14 H 5.924159 5.612885 5.136855 0.000000 15 H 6.018921 4.953425 3.788367 1.798476 0.000000 16 H 5.557555 3.701826 1.798478 3.788353 2.164194 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 -0.626973 -0.744214 0.000046 2 6 0 -0.627006 0.744186 0.000081 3 6 0 0.686992 1.412000 0.000040 4 6 0 1.848678 0.727912 -0.000122 5 6 0 1.848705 -0.727846 -0.000284 6 6 0 0.687044 -1.411976 -0.000210 7 6 0 -1.744895 -1.486717 0.000263 8 6 0 -1.744982 1.486659 0.000131 9 1 0 0.676061 2.502716 0.000130 10 1 0 2.813180 1.233912 -0.000146 11 1 0 2.813225 -1.233811 -0.000458 12 1 0 0.676155 -2.502694 -0.000334 13 1 0 -1.729634 -2.568455 0.000249 14 1 0 -1.729775 2.568399 0.000244 15 1 0 -2.742332 1.082047 0.000159 16 1 0 -2.742260 -1.082147 0.000486 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1934869 2.3628262 1.3580326 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 186.5988662507 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000022 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) = 0.874478676137E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.001916439 0.002096933 0.000000828 2 6 -0.001892649 0.002073029 0.000002160 3 6 0.000182063 0.002073135 0.000000174 4 6 0.001841742 -0.001526382 0.000000259 5 6 -0.001841344 -0.001525332 -0.000001374 6 6 -0.000184138 0.002079327 0.000001112 7 6 -0.001338568 -0.000571435 -0.000001019 8 6 0.001319245 -0.000541598 -0.000007971 9 1 -0.000193339 -0.000300081 -0.000000765 10 1 -0.000450321 -0.000136005 0.000000274 11 1 0.000450457 -0.000135958 0.000000270 12 1 0.000193651 -0.000299902 -0.000000181 13 1 0.000594332 -0.000580153 0.000000278 14 1 -0.000596884 -0.000577942 0.000003763 15 1 -0.001073332 -0.001062524 0.000001910 16 1 0.001072648 -0.001065113 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096933 RMS 0.000988189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496803 RMS 0.001008486 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 2 3 4 5 DE= -6.10D-04 DEPred=-5.44D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 8.9045D-01 2.6782D-01 Trust test= 1.12D+00 RLast= 8.93D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01674 Eigenvalues --- 0.01744 0.01853 0.02082 0.02127 0.02135 Eigenvalues --- 0.02179 0.02219 0.02238 0.10360 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16230 Eigenvalues --- 0.16705 0.22000 0.22893 0.24447 0.25000 Eigenvalues --- 0.32283 0.33654 0.33759 0.33804 0.33992 Eigenvalues --- 0.37230 0.37230 0.37268 0.37383 0.37643 Eigenvalues --- 0.42011 0.43266 0.44723 0.47621 0.48074 Eigenvalues --- 0.50489 1.09808 RFO step: Lambda=-1.44338136D-04 EMin= 1.32596799D-02 Quartic linear search produced a step of 0.09693. Iteration 1 RMS(Cart)= 0.00690203 RMS(Int)= 0.00002799 Iteration 2 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81267 -0.00234 -0.00172 -0.00181 -0.00353 2.80913 R2 2.78537 0.00006 0.00130 -0.00014 0.00116 2.78653 R3 2.53608 0.00166 -0.00106 0.00645 0.00538 2.54146 R4 2.78538 0.00005 0.00130 -0.00015 0.00114 2.78653 R5 2.53613 0.00162 -0.00105 0.00633 0.00527 2.54141 R6 2.54762 -0.00139 -0.00032 -0.00332 -0.00364 2.54398 R7 2.06126 -0.00019 -0.00012 -0.00058 -0.00069 2.06056 R8 2.75098 0.00148 0.00158 0.00195 0.00354 2.75452 R9 2.05824 -0.00033 -0.00026 -0.00100 -0.00126 2.05698 R10 2.54762 -0.00139 -0.00032 -0.00332 -0.00364 2.54399 R11 2.05824 -0.00033 -0.00026 -0.00100 -0.00126 2.05698 R12 2.06126 -0.00019 -0.00012 -0.00058 -0.00070 2.06057 R13 2.04439 -0.00060 0.00026 -0.00182 -0.00155 2.04284 R14 2.03391 0.00139 0.00085 0.00275 0.00359 2.03750 R15 2.04440 -0.00060 0.00026 -0.00182 -0.00156 2.04283 R16 2.03391 0.00139 0.00085 0.00274 0.00358 2.03749 A1 2.04099 0.00081 0.00013 0.00173 0.00186 2.04285 A2 2.15705 -0.00350 0.00047 -0.00512 -0.00465 2.15240 A3 2.08514 0.00268 -0.00060 0.00339 0.00279 2.08793 A4 2.04099 0.00082 0.00013 0.00174 0.00187 2.04286 A5 2.15706 -0.00350 0.00047 -0.00512 -0.00465 2.15240 A6 2.08514 0.00268 -0.00060 0.00338 0.00278 2.08792 A7 2.13918 -0.00120 0.00013 -0.00358 -0.00345 2.13573 A8 2.03099 0.00029 -0.00247 -0.00036 -0.00283 2.02815 A9 2.11302 0.00091 0.00234 0.00394 0.00628 2.11930 A10 2.10301 0.00038 -0.00026 0.00184 0.00158 2.10460 A11 2.12624 0.00015 0.00193 0.00138 0.00331 2.12955 A12 2.05393 -0.00054 -0.00167 -0.00322 -0.00489 2.04904 A13 2.10301 0.00038 -0.00026 0.00184 0.00158 2.10460 A14 2.05393 -0.00054 -0.00167 -0.00322 -0.00489 2.04904 A15 2.12624 0.00015 0.00193 0.00138 0.00331 2.12955 A16 2.13918 -0.00120 0.00013 -0.00358 -0.00345 2.13574 A17 2.03099 0.00029 -0.00247 -0.00036 -0.00283 2.02815 A18 2.11301 0.00091 0.00235 0.00394 0.00628 2.11930 A19 2.14297 0.00118 0.00235 0.00516 0.00751 2.15048 A20 2.16995 -0.00119 0.00021 -0.00275 -0.00253 2.16742 A21 1.97026 0.00001 -0.00256 -0.00241 -0.00498 1.96528 A22 2.14298 0.00118 0.00235 0.00515 0.00750 2.15048 A23 2.16995 -0.00120 0.00021 -0.00275 -0.00254 2.16742 A24 1.97025 0.00002 -0.00256 -0.00240 -0.00496 1.96529 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 3.14144 0.00000 0.00000 -0.00001 -0.00001 3.14143 D3 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D4 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D5 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D6 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D7 -3.14146 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D8 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D9 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D11 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D12 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D13 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D14 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D15 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D16 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D17 3.14150 0.00000 -0.00001 0.00025 0.00024 -3.14145 D18 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D19 -0.00011 0.00000 -0.00002 0.00024 0.00022 0.00011 D20 3.14159 0.00000 0.00000 -0.00013 -0.00013 3.14146 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D23 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D24 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D25 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D26 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D27 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D28 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00004 D29 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D31 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.026212 0.001800 NO RMS Displacement 0.006917 0.001200 NO Predicted change in Energy=-7.698036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113912 -0.359624 -0.000045 2 6 0 -1.627382 -0.359633 -0.000102 3 6 0 -0.956853 0.953661 -0.000047 4 6 0 -1.641810 2.112599 0.000151 5 6 0 -3.099440 2.112612 0.000324 6 6 0 -3.784417 0.953684 0.000242 7 6 0 -3.852754 -1.483378 -0.000258 8 6 0 -0.888571 -1.483372 -0.000169 9 1 0 0.133432 0.937619 -0.000161 10 1 0 -1.140851 3.078975 0.000192 11 1 0 -3.600381 3.078997 0.000525 12 1 0 -4.874703 0.937663 0.000377 13 1 0 -4.933776 -1.481292 -0.000205 14 1 0 0.192448 -1.481297 -0.000084 15 1 0 -1.301058 -2.479545 -0.000094 16 1 0 -3.440286 -2.479560 -0.000469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486530 0.000000 3 C 2.525394 1.474567 0.000000 4 C 2.877320 2.472274 1.346219 0.000000 5 C 2.472278 2.877316 2.435949 1.457630 0.000000 6 C 1.474570 2.525391 2.827564 2.435949 1.346219 7 C 1.344883 2.493007 3.784891 4.221294 3.674047 8 C 2.492980 1.344854 2.437989 3.674014 4.221261 9 H 3.496867 2.187082 1.090403 2.128864 3.439778 10 H 3.964459 3.472857 2.133264 1.088505 2.184017 11 H 3.472862 3.964455 3.391946 2.184016 1.088505 12 H 2.187085 3.496866 3.917883 3.439778 2.128865 13 H 2.137767 3.491470 4.663144 4.873714 4.034964 14 H 3.491442 2.137735 2.692566 4.034922 4.873675 15 H 2.789355 2.144881 3.450417 4.604769 4.931742 16 H 2.144912 2.789393 4.237268 4.931779 4.604804 6 7 8 9 10 6 C 0.000000 7 C 2.438020 0.000000 8 C 3.784860 2.964183 0.000000 9 H 3.917882 4.663787 2.627868 0.000000 10 H 3.391947 5.307494 4.569317 2.491827 0.000000 11 H 2.133266 4.569350 5.307460 4.304284 2.459531 12 H 1.090404 2.627892 4.663760 5.008136 4.304286 13 H 2.692608 1.081024 4.045205 5.614956 5.931469 14 H 4.663110 4.045203 1.081022 2.419636 4.751186 15 H 4.237232 2.739252 1.078195 3.706045 5.560828 16 H 3.450448 1.078197 2.739277 4.944550 6.015373 11 12 13 14 15 11 H 0.000000 12 H 2.491829 0.000000 13 H 4.751229 2.419676 0.000000 14 H 5.931428 5.614926 5.126224 0.000000 15 H 6.015337 4.944517 3.767380 1.796401 0.000000 16 H 5.560862 3.706071 1.796400 3.767398 2.139229 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 -0.623768 -0.743250 0.000056 2 6 0 -0.623734 0.743279 0.000113 3 6 0 0.689580 1.413770 0.000059 4 6 0 1.848498 0.728779 -0.000139 5 6 0 1.848468 -0.728851 -0.000312 6 6 0 0.689521 -1.413794 -0.000230 7 6 0 -1.747544 -1.482060 0.000270 8 6 0 -1.747451 1.482123 0.000181 9 1 0 0.673570 2.504056 0.000173 10 1 0 2.814889 1.229710 -0.000180 11 1 0 2.814839 -1.229820 -0.000513 12 1 0 0.673467 -2.504080 -0.000366 13 1 0 -1.745489 -2.563082 0.000217 14 1 0 -1.745345 2.563142 0.000096 15 1 0 -2.743636 1.069665 0.000106 16 1 0 -2.743713 -1.069563 0.000481 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2000024 2.3593164 1.3580474 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 186.5910184653 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000004 0.000021 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) = 0.873572195744E-01 A.U. after 10 cycles NFock= 9 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 -0.001249040 -0.000978199 -0.000002588 2 6 0.001226204 -0.000951858 -0.000001447 3 6 0.000587325 -0.000701072 -0.000000829 4 6 -0.000025374 0.000218036 -0.000000180 5 6 0.000025408 0.000217151 0.000000225 6 6 -0.000587493 -0.000705420 -0.000000015 7 6 0.000706946 0.001332131 0.000003226 8 6 -0.000687983 0.001302020 0.000016643 9 1 -0.000068623 0.000062158 -0.000000517 10 1 -0.000010182 0.000101108 0.000000238 11 1 0.000010012 0.000100910 -0.000000049 12 1 0.000069100 0.000061904 -0.000000255 13 1 0.000576412 0.000139040 -0.000000772 14 1 -0.000573437 0.000136974 -0.000006515 15 1 -0.000909878 -0.000169130 -0.000005889 16 1 0.000910605 -0.000165753 -0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332131 RMS 0.000532197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381115 RMS 0.000716191 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 2 3 4 5 6 DE= -9.06D-05 DEPred=-7.70D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.9045D-01 7.2251D-02 Trust test= 1.18D+00 RLast= 2.41D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01676 Eigenvalues --- 0.01746 0.01852 0.02081 0.02126 0.02135 Eigenvalues --- 0.02178 0.02218 0.02238 0.09977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.16217 Eigenvalues --- 0.16732 0.22000 0.22128 0.24450 0.25000 Eigenvalues --- 0.31506 0.33654 0.33694 0.33774 0.33804 Eigenvalues --- 0.35791 0.37230 0.37230 0.37269 0.37433 Eigenvalues --- 0.41549 0.42021 0.44637 0.47623 0.48577 Eigenvalues --- 0.53732 1.04748 RFO step: Lambda=-5.18835111D-05 EMin= 1.32596801D-02 Quartic linear search produced a step of 0.21849. Iteration 1 RMS(Cart)= 0.00589118 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80913 -0.00111 -0.00077 -0.00008 -0.00085 2.80828 R2 2.78653 -0.00036 0.00025 -0.00107 -0.00081 2.78572 R3 2.54146 -0.00230 0.00118 -0.00203 -0.00086 2.54061 R4 2.78653 -0.00036 0.00025 -0.00105 -0.00080 2.78572 R5 2.54141 -0.00225 0.00115 -0.00191 -0.00076 2.54065 R6 2.54398 0.00062 -0.00080 0.00175 0.00095 2.54494 R7 2.06056 -0.00007 -0.00015 -0.00018 -0.00033 2.06023 R8 2.75452 0.00065 0.00077 0.00027 0.00104 2.75556 R9 2.05698 0.00009 -0.00028 0.00024 -0.00003 2.05694 R10 2.54399 0.00062 -0.00079 0.00174 0.00095 2.54493 R11 2.05698 0.00008 -0.00028 0.00024 -0.00003 2.05694 R12 2.06057 -0.00007 -0.00015 -0.00018 -0.00034 2.06023 R13 2.04284 -0.00058 -0.00034 -0.00174 -0.00207 2.04076 R14 2.03750 0.00050 0.00078 0.00092 0.00171 2.03921 R15 2.04283 -0.00057 -0.00034 -0.00173 -0.00207 2.04077 R16 2.03749 0.00050 0.00078 0.00093 0.00172 2.03921 A1 2.04285 0.00063 0.00041 0.00130 0.00170 2.04456 A2 2.15240 -0.00238 -0.00102 -0.00351 -0.00453 2.14788 A3 2.08793 0.00175 0.00061 0.00221 0.00282 2.09075 A4 2.04286 0.00062 0.00041 0.00128 0.00169 2.04455 A5 2.15240 -0.00238 -0.00102 -0.00351 -0.00453 2.14788 A6 2.08792 0.00176 0.00061 0.00223 0.00283 2.09076 A7 2.13573 -0.00071 -0.00075 -0.00204 -0.00280 2.13294 A8 2.02815 0.00042 -0.00062 0.00039 -0.00023 2.02793 A9 2.11930 0.00029 0.00137 0.00165 0.00302 2.12232 A10 2.10460 0.00009 0.00035 0.00076 0.00110 2.10570 A11 2.12955 0.00001 0.00072 0.00107 0.00180 2.13135 A12 2.04904 -0.00010 -0.00107 -0.00183 -0.00290 2.04614 A13 2.10460 0.00009 0.00035 0.00076 0.00110 2.10570 A14 2.04904 -0.00010 -0.00107 -0.00183 -0.00290 2.04614 A15 2.12955 0.00001 0.00072 0.00107 0.00180 2.13135 A16 2.13574 -0.00071 -0.00075 -0.00205 -0.00280 2.13294 A17 2.02815 0.00042 -0.00062 0.00039 -0.00023 2.02792 A18 2.11930 0.00029 0.00137 0.00165 0.00303 2.12233 A19 2.15048 0.00034 0.00164 0.00149 0.00313 2.15361 A20 2.16742 -0.00096 -0.00055 -0.00211 -0.00266 2.16476 A21 1.96528 0.00062 -0.00109 0.00062 -0.00047 1.96482 A22 2.15048 0.00034 0.00164 0.00150 0.00314 2.15361 A23 2.16742 -0.00096 -0.00055 -0.00210 -0.00266 2.16476 A24 1.96529 0.00062 -0.00108 0.00060 -0.00048 1.96481 D1 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D2 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D3 3.14144 0.00000 0.00000 -0.00003 -0.00002 3.14142 D4 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D5 0.00011 0.00000 0.00000 0.00001 0.00001 0.00011 D6 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 D7 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D8 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D9 3.14158 0.00000 -0.00001 0.00006 0.00005 -3.14156 D10 0.00002 0.00000 0.00001 -0.00009 -0.00009 -0.00006 D11 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D12 -3.14159 0.00000 0.00001 -0.00009 -0.00008 3.14152 D13 0.00009 0.00000 0.00000 0.00004 0.00004 0.00013 D14 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D15 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D16 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D17 -3.14145 -0.00001 0.00005 -0.00051 -0.00046 3.14128 D18 -0.00010 0.00000 -0.00003 0.00041 0.00038 0.00028 D19 0.00011 0.00000 0.00005 -0.00045 -0.00040 -0.00028 D20 3.14146 0.00001 -0.00003 0.00047 0.00044 -3.14129 D21 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D22 3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14158 D23 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00004 D26 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D27 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D31 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.024691 0.001800 NO RMS Displacement 0.005894 0.001200 NO Predicted change in Energy=-2.891504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113688 -0.356818 0.000016 2 6 0 -1.627610 -0.356830 0.000021 3 6 0 -0.955052 0.954947 0.000022 4 6 0 -1.641543 2.113562 0.000161 5 6 0 -3.099724 2.113572 0.000295 6 6 0 -3.786230 0.954966 0.000230 7 6 0 -3.847192 -1.483523 -0.000185 8 6 0 -0.894114 -1.483567 -0.000011 9 1 0 0.135024 0.936814 -0.000084 10 1 0 -1.143395 3.081371 0.000177 11 1 0 -3.597859 3.081387 0.000440 12 1 0 -4.876306 0.936844 0.000318 13 1 0 -4.927100 -1.489707 -0.000223 14 1 0 0.185795 -1.489774 -0.000292 15 1 0 -1.314102 -2.477586 -0.000289 16 1 0 -3.427221 -2.477548 -0.000417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486078 0.000000 3 C 2.525953 1.474142 0.000000 4 C 2.875759 2.470432 1.346722 0.000000 5 C 2.470429 2.875762 2.437629 1.458182 0.000000 6 C 1.474140 2.525955 2.831179 2.437628 1.346721 7 C 1.344430 2.489173 3.782937 4.219468 3.673935 8 C 2.489191 1.344452 2.439275 3.673961 4.219494 9 H 3.496801 2.186412 1.090227 2.130945 3.442145 10 H 3.962726 3.472131 2.134749 1.088487 2.182627 11 H 3.472128 3.962729 3.392076 2.182626 1.088487 12 H 2.186408 3.496801 3.921296 3.442144 2.130946 13 H 2.138200 3.488559 4.664065 4.876314 4.040163 14 H 3.488579 2.138224 2.697812 4.040198 4.876345 15 H 2.781397 2.143803 3.451260 4.602810 4.926173 16 H 2.143781 2.781374 4.230087 4.926148 4.602785 6 7 8 9 10 6 C 0.000000 7 C 2.439251 0.000000 8 C 3.782959 2.953077 0.000000 9 H 3.921297 4.660051 2.630090 0.000000 10 H 3.392076 5.305542 4.571740 2.496694 0.000000 11 H 2.134749 4.571714 5.305567 4.305068 2.454464 12 H 1.090226 2.630068 4.660069 5.011330 4.305069 13 H 2.697778 1.079926 4.032990 5.613654 5.933901 14 H 4.664090 4.032992 1.079928 2.427119 4.760474 15 H 4.230110 2.721158 1.079103 3.709191 5.561577 16 H 3.451237 1.079101 2.721144 4.934314 6.009778 11 12 13 14 15 11 H 0.000000 12 H 2.496696 0.000000 13 H 4.760439 2.427083 0.000000 14 H 5.933932 5.613674 5.112895 0.000000 15 H 6.009802 4.934331 3.745618 1.795958 0.000000 16 H 5.561553 3.709167 1.795959 3.745608 2.113118 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 -0.621806 -0.743049 0.000036 2 6 0 -0.621830 0.743030 0.000031 3 6 0 0.689942 1.415598 0.000030 4 6 0 1.848563 0.729116 -0.000109 5 6 0 1.848584 -0.729066 -0.000242 6 6 0 0.689983 -1.415581 -0.000178 7 6 0 -1.748506 -1.476561 0.000238 8 6 0 -1.748572 1.476516 0.000063 9 1 0 0.671801 2.505674 0.000136 10 1 0 2.816368 1.227271 -0.000125 11 1 0 2.816403 -1.227193 -0.000388 12 1 0 0.671870 -2.505656 -0.000266 13 1 0 -1.754681 -2.556469 0.000275 14 1 0 -1.754787 2.556426 0.000345 15 1 0 -2.742588 1.056521 0.000341 16 1 0 -2.742533 -1.056597 0.000469 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2079464 2.3580312 1.3590493 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 186.6244290482 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000010 -0.000018 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) = 0.873163223483E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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 -0.001321519 -0.000776865 0.000004938 2 6 0.001338151 -0.000796580 0.000002756 3 6 -0.000041429 -0.000119319 0.000004123 4 6 0.000030677 -0.000201621 -0.000000229 5 6 -0.000030346 -0.000200751 -0.000000078 6 6 0.000041475 -0.000116217 -0.000000032 7 6 0.000557379 0.000541039 -0.000006865 8 6 -0.000571334 0.000563745 -0.000041000 9 1 -0.000097474 0.000261950 0.000000303 10 1 0.000204860 -0.000020379 -0.000000397 11 1 -0.000204952 -0.000020205 0.000000172 12 1 0.000096997 0.000262328 0.000000371 13 1 0.000114391 0.000284612 0.000002103 14 1 -0.000116452 0.000286126 0.000015310 15 1 -0.000666871 0.000027201 0.000015500 16 1 0.000666447 0.000024937 0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338151 RMS 0.000394226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474105 RMS 0.000417087 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 2 3 4 5 6 7 DE= -4.09D-05 DEPred=-2.89D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 8.9045D-01 4.0068D-02 Trust test= 1.41D+00 RLast= 1.34D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01329 0.01678 Eigenvalues --- 0.01748 0.01851 0.02081 0.02126 0.02135 Eigenvalues --- 0.02178 0.02218 0.02238 0.11865 0.14949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16136 Eigenvalues --- 0.16590 0.20386 0.22000 0.24451 0.25000 Eigenvalues --- 0.26006 0.33568 0.33654 0.33769 0.33804 Eigenvalues --- 0.35280 0.37230 0.37230 0.37270 0.38118 Eigenvalues --- 0.42030 0.43778 0.44854 0.47625 0.49894 Eigenvalues --- 0.50928 0.82743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.98830737D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70232 -0.70232 Iteration 1 RMS(Cart)= 0.00572732 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80828 -0.00020 -0.00060 0.00168 0.00109 2.80937 R2 2.78572 -0.00015 -0.00057 -0.00103 -0.00160 2.78412 R3 2.54061 -0.00144 -0.00060 -0.00019 -0.00079 2.53981 R4 2.78572 -0.00015 -0.00056 -0.00105 -0.00162 2.78411 R5 2.54065 -0.00147 -0.00053 -0.00039 -0.00092 2.53973 R6 2.54494 -0.00017 0.00067 -0.00095 -0.00028 2.54466 R7 2.06023 -0.00010 -0.00023 -0.00031 -0.00055 2.05968 R8 2.75556 0.00028 0.00073 -0.00077 -0.00004 2.75552 R9 2.05694 0.00008 -0.00002 0.00026 0.00023 2.05718 R10 2.54493 -0.00017 0.00067 -0.00094 -0.00027 2.54466 R11 2.05694 0.00008 -0.00002 0.00026 0.00023 2.05718 R12 2.06023 -0.00010 -0.00024 -0.00031 -0.00055 2.05968 R13 2.04076 -0.00012 -0.00146 0.00002 -0.00144 2.03933 R14 2.03921 0.00024 0.00120 0.00011 0.00131 2.04051 R15 2.04077 -0.00012 -0.00145 0.00000 -0.00145 2.03932 R16 2.03921 0.00023 0.00121 0.00009 0.00130 2.04051 A1 2.04456 0.00015 0.00120 -0.00031 0.00088 2.04544 A2 2.14788 -0.00126 -0.00318 -0.00155 -0.00473 2.14315 A3 2.09075 0.00111 0.00198 0.00186 0.00385 2.09460 A4 2.04455 0.00015 0.00119 -0.00029 0.00090 2.04545 A5 2.14788 -0.00126 -0.00318 -0.00156 -0.00473 2.14314 A6 2.09076 0.00110 0.00199 0.00184 0.00383 2.09459 A7 2.13294 -0.00023 -0.00196 0.00007 -0.00189 2.13105 A8 2.02793 0.00038 -0.00016 0.00202 0.00186 2.02979 A9 2.12232 -0.00016 0.00212 -0.00210 0.00003 2.12235 A10 2.10570 0.00007 0.00077 0.00022 0.00100 2.10669 A11 2.13135 -0.00023 0.00126 -0.00190 -0.00064 2.13071 A12 2.04614 0.00016 -0.00203 0.00168 -0.00036 2.04578 A13 2.10570 0.00007 0.00077 0.00022 0.00100 2.10669 A14 2.04614 0.00016 -0.00203 0.00167 -0.00036 2.04578 A15 2.13135 -0.00023 0.00126 -0.00190 -0.00064 2.13071 A16 2.13294 -0.00023 -0.00197 0.00008 -0.00189 2.13105 A17 2.02792 0.00038 -0.00016 0.00202 0.00186 2.02979 A18 2.12233 -0.00016 0.00213 -0.00210 0.00002 2.12235 A19 2.15361 0.00004 0.00220 -0.00120 0.00100 2.15461 A20 2.16476 -0.00065 -0.00187 -0.00197 -0.00384 2.16092 A21 1.96482 0.00062 -0.00033 0.00317 0.00284 1.96766 A22 2.15361 0.00004 0.00220 -0.00122 0.00099 2.15460 A23 2.16476 -0.00066 -0.00187 -0.00198 -0.00385 2.16091 A24 1.96481 0.00062 -0.00034 0.00320 0.00286 1.96767 D1 -0.00017 0.00000 -0.00002 0.00012 0.00010 -0.00007 D2 3.14146 0.00000 0.00002 -0.00013 -0.00011 3.14134 D3 3.14142 0.00000 -0.00002 0.00012 0.00011 3.14152 D4 -0.00015 0.00000 0.00002 -0.00013 -0.00010 -0.00025 D5 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D6 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D7 -3.14147 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D8 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00009 D9 -3.14156 0.00000 0.00003 -0.00023 -0.00020 3.14143 D10 -0.00006 0.00000 -0.00006 0.00034 0.00027 0.00021 D11 0.00002 0.00000 0.00004 -0.00023 -0.00019 -0.00016 D12 3.14152 0.00000 -0.00006 0.00034 0.00028 -3.14139 D13 0.00013 0.00000 0.00003 -0.00014 -0.00011 0.00001 D14 -3.14148 0.00000 0.00003 -0.00011 -0.00009 -3.14157 D15 -3.14150 0.00000 -0.00001 0.00010 0.00009 -3.14141 D16 0.00008 0.00000 -0.00001 0.00013 0.00012 0.00020 D17 3.14128 0.00001 -0.00032 0.00186 0.00154 -3.14037 D18 0.00028 -0.00001 0.00027 -0.00159 -0.00132 -0.00105 D19 -0.00028 0.00001 -0.00028 0.00160 0.00132 0.00104 D20 -3.14129 -0.00001 0.00031 -0.00184 -0.00154 3.14036 D21 -0.00002 0.00000 -0.00001 0.00007 0.00006 0.00004 D22 3.14158 0.00000 -0.00001 0.00006 0.00005 -3.14156 D23 3.14159 0.00000 -0.00002 0.00004 0.00003 -3.14157 D24 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 D25 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D26 3.14155 0.00000 0.00001 -0.00003 -0.00002 3.14153 D27 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14157 D28 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D29 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00004 D30 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14155 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.026634 0.001800 NO RMS Displacement 0.005729 0.001200 NO Predicted change in Energy=-1.795076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113973 -0.354557 -0.000206 2 6 0 -1.627320 -0.354564 -0.000407 3 6 0 -0.953976 0.955848 -0.000213 4 6 0 -1.641542 2.113655 0.000143 5 6 0 -3.099702 2.113668 0.000404 6 6 0 -3.787292 0.955873 0.000261 7 6 0 -3.841906 -1.484371 -0.000434 8 6 0 -0.899427 -1.484349 -0.000549 9 1 0 0.135827 0.938772 -0.000390 10 1 0 -1.143683 3.081751 0.000259 11 1 0 -3.597543 3.081773 0.000743 12 1 0 -4.877095 0.938821 0.000489 13 1 0 -4.920999 -1.496736 -0.000147 14 1 0 0.179664 -1.496721 0.000407 15 1 0 -1.328196 -2.475361 0.000408 16 1 0 -3.413154 -2.475393 -0.000590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486653 0.000000 3 C 2.526410 1.473286 0.000000 4 C 2.874043 2.468260 1.346575 0.000000 5 C 2.468267 2.874035 2.438174 1.458160 0.000000 6 C 1.473291 2.526405 2.833316 2.438175 1.346576 7 C 1.344010 2.486132 3.780847 4.217510 3.673792 8 C 2.486090 1.343966 2.440807 3.673741 4.217457 9 H 3.497700 2.186643 1.089937 2.130585 3.442243 10 H 3.961093 3.470182 2.134351 1.088611 2.182475 11 H 3.470189 3.961085 3.392346 2.182474 1.088611 12 H 2.186647 3.497696 3.923156 3.442243 2.130584 13 H 2.137737 3.486098 4.663952 4.877475 4.043778 14 H 3.486055 2.137689 2.701894 4.043711 4.877412 15 H 2.772509 2.141788 3.451555 4.599701 4.919087 16 H 2.141834 2.772565 4.221489 4.919143 4.599754 6 7 8 9 10 6 C 0.000000 7 C 2.440855 0.000000 8 C 3.780800 2.942479 0.000000 9 H 3.923156 4.657680 2.635008 0.000000 10 H 3.392348 5.303760 4.572629 2.495897 0.000000 11 H 2.134352 4.572678 5.303707 4.304708 2.453860 12 H 1.089937 2.635047 4.657639 5.012922 4.304708 13 H 2.701960 1.079165 4.021592 5.612771 5.935543 14 H 4.663899 4.021588 1.079162 2.435887 4.765883 15 H 4.221435 2.701999 1.079790 3.714790 5.560174 16 H 3.451604 1.079793 2.702035 4.924611 6.002695 11 12 13 14 15 11 H 0.000000 12 H 2.495896 0.000000 13 H 4.765951 2.435953 0.000000 14 H 5.935478 5.612724 5.100663 0.000000 15 H 6.002639 4.924563 3.723700 1.797603 0.000000 16 H 5.560225 3.714833 1.797600 3.723727 2.084958 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 -0.620018 -0.743305 0.000120 2 6 0 -0.619965 0.743348 0.000321 3 6 0 0.690474 1.416639 0.000127 4 6 0 1.848253 0.729026 -0.000229 5 6 0 1.848208 -0.729134 -0.000490 6 6 0 0.690385 -1.416677 -0.000347 7 6 0 -1.749861 -1.471192 0.000348 8 6 0 -1.749721 1.471287 0.000463 9 1 0 0.673442 2.506443 0.000303 10 1 0 2.816369 1.226847 -0.000345 11 1 0 2.816293 -1.227014 -0.000830 12 1 0 0.673289 -2.506479 -0.000575 13 1 0 -1.762270 -2.550285 0.000061 14 1 0 -1.762049 2.550378 -0.000493 15 1 0 -2.740749 1.042557 -0.000494 16 1 0 -2.740866 -1.042401 0.000504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2162834 2.3572368 1.3602789 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 186.6716112278 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000036 0.000024 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) = 0.872950868219E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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 -0.000709672 -0.000736535 -0.000018015 2 6 0.000675324 -0.000697657 -0.000011361 3 6 -0.000048940 -0.000033543 -0.000016142 4 6 0.000028985 0.000222881 0.000000370 5 6 -0.000029312 0.000221392 0.000001308 6 6 0.000049858 -0.000040812 -0.000001304 7 6 0.000337170 0.000156936 0.000026674 8 6 -0.000308629 0.000111303 0.000155985 9 1 0.000023091 0.000151973 -0.000000684 10 1 0.000169656 -0.000015717 0.000001483 11 1 -0.000169785 -0.000015809 -0.000000484 12 1 -0.000023056 0.000151520 -0.000001256 13 1 -0.000185966 0.000201333 -0.000007997 14 1 0.000190241 0.000198019 -0.000058445 15 1 -0.000271896 0.000059827 -0.000058586 16 1 0.000272931 0.000064889 -0.000011546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736535 RMS 0.000240991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585436 RMS 0.000162323 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 2 3 4 5 6 7 8 DE= -2.12D-05 DEPred=-1.80D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.9045D-01 3.8602D-02 Trust test= 1.18D+00 RLast= 1.29D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01348 0.01680 Eigenvalues --- 0.01750 0.01850 0.02081 0.02126 0.02135 Eigenvalues --- 0.02178 0.02218 0.02238 0.11107 0.12922 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16107 Eigenvalues --- 0.16439 0.22000 0.22451 0.24431 0.24452 Eigenvalues --- 0.25000 0.33654 0.33668 0.33794 0.33804 Eigenvalues --- 0.35182 0.37230 0.37230 0.37283 0.38621 Eigenvalues --- 0.42036 0.42321 0.45421 0.47627 0.51342 Eigenvalues --- 0.53728 0.69414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.33831103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33363 -0.47160 0.13796 Iteration 1 RMS(Cart)= 0.00183130 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80937 0.00028 0.00048 0.00093 0.00141 2.81077 R2 2.78412 0.00028 -0.00042 0.00036 -0.00006 2.78406 R3 2.53981 -0.00059 -0.00015 -0.00054 -0.00068 2.53913 R4 2.78411 0.00029 -0.00043 0.00039 -0.00004 2.78407 R5 2.53973 -0.00052 -0.00020 -0.00028 -0.00048 2.53925 R6 2.54466 0.00017 -0.00022 0.00082 0.00059 2.54525 R7 2.05968 0.00002 -0.00014 0.00016 0.00002 2.05971 R8 2.75552 0.00018 -0.00016 0.00023 0.00007 2.75560 R9 2.05718 0.00006 0.00008 0.00018 0.00026 2.05744 R10 2.54466 0.00017 -0.00022 0.00081 0.00059 2.54525 R11 2.05718 0.00006 0.00008 0.00018 0.00026 2.05744 R12 2.05968 0.00002 -0.00014 0.00016 0.00002 2.05971 R13 2.03933 0.00018 -0.00019 0.00034 0.00015 2.03947 R14 2.04051 0.00005 0.00020 0.00011 0.00031 2.04082 R15 2.03932 0.00019 -0.00020 0.00036 0.00016 2.03948 R16 2.04051 0.00005 0.00020 0.00012 0.00032 2.04083 A1 2.04544 -0.00008 0.00006 -0.00029 -0.00023 2.04521 A2 2.14315 -0.00019 -0.00095 -0.00019 -0.00115 2.14200 A3 2.09460 0.00028 0.00089 0.00048 0.00138 2.09598 A4 2.04545 -0.00009 0.00007 -0.00033 -0.00026 2.04519 A5 2.14314 -0.00019 -0.00096 -0.00018 -0.00114 2.14200 A6 2.09459 0.00028 0.00089 0.00051 0.00140 2.09599 A7 2.13105 0.00015 -0.00024 0.00062 0.00037 2.13142 A8 2.02979 0.00008 0.00065 0.00032 0.00097 2.03076 A9 2.12235 -0.00023 -0.00041 -0.00093 -0.00134 2.12101 A10 2.10669 -0.00006 0.00018 -0.00030 -0.00012 2.10657 A11 2.13071 -0.00013 -0.00046 -0.00056 -0.00102 2.12969 A12 2.04578 0.00019 0.00028 0.00087 0.00115 2.04693 A13 2.10669 -0.00006 0.00018 -0.00030 -0.00012 2.10657 A14 2.04578 0.00019 0.00028 0.00087 0.00115 2.04693 A15 2.13071 -0.00013 -0.00046 -0.00056 -0.00102 2.12969 A16 2.13105 0.00015 -0.00024 0.00061 0.00037 2.13141 A17 2.02979 0.00008 0.00065 0.00032 0.00097 2.03076 A18 2.12235 -0.00023 -0.00041 -0.00093 -0.00134 2.12101 A19 2.15461 -0.00009 -0.00010 -0.00063 -0.00073 2.15388 A20 2.16092 -0.00024 -0.00091 -0.00090 -0.00181 2.15911 A21 1.96766 0.00033 0.00101 0.00153 0.00254 1.97020 A22 2.15460 -0.00009 -0.00010 -0.00060 -0.00072 2.15388 A23 2.16091 -0.00024 -0.00092 -0.00088 -0.00180 2.15911 A24 1.96767 0.00032 0.00102 0.00150 0.00251 1.97018 D1 -0.00007 0.00000 0.00004 -0.00034 -0.00030 -0.00037 D2 3.14134 0.00001 -0.00004 0.00040 0.00036 -3.14148 D3 3.14152 -0.00001 0.00004 -0.00038 -0.00034 3.14118 D4 -0.00025 0.00000 -0.00004 0.00037 0.00033 0.00008 D5 0.00008 0.00000 -0.00001 0.00008 0.00007 0.00015 D6 -3.14150 0.00000 0.00000 0.00002 0.00002 -3.14149 D7 -3.14151 0.00000 -0.00001 0.00012 0.00010 -3.14140 D8 0.00009 0.00000 -0.00001 0.00006 0.00005 0.00014 D9 3.14143 0.00001 -0.00007 0.00072 0.00065 -3.14110 D10 0.00021 -0.00001 0.00010 -0.00098 -0.00088 -0.00067 D11 -0.00016 0.00001 -0.00007 0.00068 0.00061 0.00045 D12 -3.14139 -0.00001 0.00011 -0.00103 -0.00092 3.14088 D13 0.00001 0.00001 -0.00004 0.00043 0.00039 0.00040 D14 -3.14157 0.00000 -0.00003 0.00032 0.00029 -3.14128 D15 -3.14141 0.00000 0.00003 -0.00029 -0.00026 3.14151 D16 0.00020 -0.00001 0.00004 -0.00040 -0.00036 -0.00016 D17 -3.14037 -0.00005 0.00058 -0.00548 -0.00491 3.13791 D18 -0.00105 0.00004 -0.00049 0.00472 0.00423 0.00318 D19 0.00104 -0.00004 0.00050 -0.00472 -0.00422 -0.00318 D20 3.14036 0.00005 -0.00057 0.00548 0.00491 -3.13791 D21 0.00004 0.00000 0.00002 -0.00023 -0.00021 -0.00017 D22 -3.14156 0.00000 0.00002 -0.00019 -0.00017 3.14145 D23 -3.14157 0.00000 0.00001 -0.00012 -0.00011 3.14151 D24 0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00005 D25 -0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00008 D26 3.14153 0.00000 -0.00001 0.00007 0.00007 -3.14159 D27 3.14157 0.00000 0.00001 -0.00010 -0.00009 3.14148 D28 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D29 -0.00004 0.00000 -0.00001 0.00013 0.00012 0.00008 D30 3.14155 0.00000 -0.00002 0.00019 0.00017 -3.14146 D31 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D32 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.007735 0.001800 NO RMS Displacement 0.001832 0.001200 NO Predicted change in Energy=-3.629865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114350 -0.354691 0.000507 2 6 0 -1.626952 -0.354707 0.000957 3 6 0 -0.953949 0.955858 0.000522 4 6 0 -1.641540 2.114016 0.000202 5 6 0 -3.099739 2.114023 0.000061 6 6 0 -3.787341 0.955873 0.000156 7 6 0 -3.840801 -1.485028 0.000371 8 6 0 -0.900490 -1.485110 0.001174 9 1 0 0.135887 0.940115 0.000553 10 1 0 -1.142513 3.081665 0.000010 11 1 0 -3.598757 3.081677 -0.000206 12 1 0 -4.877176 0.940138 -0.000069 13 1 0 -4.919967 -1.497837 -0.000397 14 1 0 0.178676 -1.497947 -0.001818 15 1 0 -1.332243 -2.475006 -0.001815 16 1 0 -3.409061 -2.474930 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487398 0.000000 3 C 2.526830 1.473266 0.000000 4 C 2.874662 2.468766 1.346890 0.000000 5 C 2.468757 2.874670 2.438393 1.458199 0.000000 6 C 1.473260 2.526836 2.833391 2.438392 1.346888 7 C 1.343649 2.485709 3.780454 4.217803 3.674554 8 C 2.485765 1.343711 2.441553 3.674625 4.217874 9 H 3.498651 2.187274 1.089950 2.130091 3.441995 10 H 3.961904 3.470351 2.134154 1.088748 2.183360 11 H 3.470342 3.961912 3.393246 2.183361 1.088748 12 H 2.187267 3.498654 3.923258 3.441995 2.130091 13 H 2.137062 3.485784 4.663680 4.877864 4.044597 14 H 3.485838 2.137124 2.702592 4.044684 4.877944 15 H 2.769774 2.140684 3.451657 4.599433 4.917645 16 H 2.140623 2.769703 4.218753 4.917576 4.599366 6 7 8 9 10 6 C 0.000000 7 C 2.441487 0.000000 8 C 3.780517 2.940311 0.000000 9 H 3.923259 4.657828 2.637384 0.000000 10 H 3.393244 5.304285 4.573184 2.494101 0.000000 11 H 2.134152 4.573115 5.304356 4.305096 2.456244 12 H 1.089949 2.637330 4.657882 5.013063 4.305095 13 H 2.702505 1.079242 4.019497 5.612955 5.936412 14 H 4.663746 4.019498 1.079247 2.438439 4.766381 15 H 4.218820 2.696835 1.079960 3.717319 5.559909 16 H 3.451595 1.079956 2.696789 4.922315 6.001082 11 12 13 14 15 11 H 0.000000 12 H 2.494102 0.000000 13 H 4.766292 2.438350 0.000000 14 H 5.936494 5.613012 5.098643 0.000000 15 H 6.001151 4.922374 3.718417 1.799312 0.000000 16 H 5.559844 3.717264 1.799319 3.718381 2.076818 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 -0.620009 -0.743727 -0.000151 2 6 0 -0.620077 0.743671 -0.000601 3 6 0 0.690464 1.416720 -0.000166 4 6 0 1.848646 0.729169 0.000154 5 6 0 1.848705 -0.729029 0.000294 6 6 0 0.690579 -1.416671 0.000200 7 6 0 -1.750321 -1.470217 -0.000015 8 6 0 -1.750506 1.470094 -0.000818 9 1 0 0.674683 2.506555 -0.000198 10 1 0 2.816278 1.228230 0.000346 11 1 0 2.816376 -1.228013 0.000562 12 1 0 0.674882 -2.506507 0.000424 13 1 0 -1.763092 -2.549383 0.000752 14 1 0 -1.763380 2.549260 0.002173 15 1 0 -2.740386 1.038306 0.002171 16 1 0 -2.740238 -1.038511 0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179385 2.3561116 1.3602000 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 186.6689566457 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000115 -0.000038 Ang= 0.02 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) = 0.872921182882E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-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 -0.000067485 -0.000206788 0.000054376 2 6 0.000114369 -0.000261496 0.000033946 3 6 -0.000203480 0.000222806 0.000049420 4 6 0.000099531 -0.000062506 -0.000001051 5 6 -0.000099192 -0.000060423 -0.000003049 6 6 0.000203000 0.000232231 0.000004032 7 6 0.000086579 -0.000019027 -0.000082911 8 6 -0.000126095 0.000044999 -0.000473574 9 1 0.000011474 0.000025253 0.000002584 10 1 0.000031701 -0.000047436 -0.000005014 11 1 -0.000031549 -0.000047127 0.000001293 12 1 -0.000012164 0.000025917 0.000003905 13 1 -0.000132317 0.000054882 0.000025142 14 1 0.000127041 0.000059047 0.000176710 15 1 -0.000060775 0.000022912 0.000178494 16 1 0.000059361 0.000016755 0.000035698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473574 RMS 0.000123072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174029 RMS 0.000069279 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 2 3 4 5 6 7 8 9 DE= -2.97D-06 DEPred=-3.63D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.9045D-01 3.4007D-02 Trust test= 8.18D-01 RLast= 1.13D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01675 0.01738 Eigenvalues --- 0.01846 0.02081 0.02126 0.02135 0.02178 Eigenvalues --- 0.02218 0.02235 0.02281 0.09306 0.12017 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16091 Eigenvalues --- 0.16488 0.22000 0.22572 0.23395 0.24452 Eigenvalues --- 0.25000 0.33631 0.33654 0.33795 0.33804 Eigenvalues --- 0.35026 0.37230 0.37230 0.37349 0.37412 Eigenvalues --- 0.40585 0.42037 0.45078 0.47627 0.48592 Eigenvalues --- 0.52208 0.68216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.09095419D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63440 0.77132 -0.69749 0.29177 Iteration 1 RMS(Cart)= 0.00105072 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81077 0.00002 0.00017 0.00027 0.00045 2.81122 R2 2.78406 0.00012 -0.00039 0.00058 0.00019 2.78425 R3 2.53913 -0.00005 0.00018 -0.00043 -0.00025 2.53888 R4 2.78407 0.00011 -0.00041 0.00059 0.00018 2.78425 R5 2.53925 -0.00014 0.00002 -0.00032 -0.00029 2.53895 R6 2.54525 -0.00017 -0.00061 0.00066 0.00006 2.54531 R7 2.05971 0.00001 -0.00013 0.00019 0.00006 2.05977 R8 2.75560 -0.00002 -0.00035 0.00037 0.00002 2.75562 R9 2.05744 -0.00003 0.00001 0.00002 0.00003 2.05747 R10 2.54525 -0.00017 -0.00060 0.00066 0.00006 2.54531 R11 2.05744 -0.00003 0.00001 0.00002 0.00003 2.05747 R12 2.05971 0.00001 -0.00013 0.00019 0.00006 2.05977 R13 2.03947 0.00013 -0.00003 0.00032 0.00029 2.03976 R14 2.04082 0.00001 -0.00008 0.00017 0.00009 2.04091 R15 2.03948 0.00013 -0.00004 0.00033 0.00029 2.03977 R16 2.04083 0.00000 -0.00009 0.00018 0.00009 2.04092 A1 2.04521 -0.00010 -0.00005 -0.00023 -0.00028 2.04492 A2 2.14200 0.00006 -0.00018 0.00008 -0.00010 2.14190 A3 2.09598 0.00003 0.00023 0.00015 0.00038 2.09636 A4 2.04519 -0.00009 -0.00003 -0.00025 -0.00028 2.04491 A5 2.14200 0.00006 -0.00018 0.00009 -0.00010 2.14191 A6 2.09599 0.00002 0.00022 0.00016 0.00038 2.09637 A7 2.13142 0.00012 -0.00009 0.00056 0.00048 2.13189 A8 2.03076 -0.00003 0.00047 -0.00032 0.00015 2.03091 A9 2.12101 -0.00009 -0.00038 -0.00025 -0.00063 2.12038 A10 2.10657 -0.00003 0.00013 -0.00032 -0.00020 2.10637 A11 2.12969 -0.00004 -0.00041 0.00001 -0.00040 2.12929 A12 2.04693 0.00007 0.00028 0.00031 0.00059 2.04752 A13 2.10657 -0.00003 0.00013 -0.00032 -0.00020 2.10637 A14 2.04693 0.00007 0.00028 0.00031 0.00059 2.04752 A15 2.12969 -0.00004 -0.00041 0.00001 -0.00040 2.12929 A16 2.13141 0.00012 -0.00008 0.00056 0.00048 2.13189 A17 2.03076 -0.00003 0.00047 -0.00032 0.00015 2.03091 A18 2.12101 -0.00009 -0.00039 -0.00024 -0.00063 2.12039 A19 2.15388 -0.00004 -0.00024 -0.00014 -0.00038 2.15350 A20 2.15911 -0.00004 -0.00012 -0.00051 -0.00063 2.15848 A21 1.97020 0.00008 0.00036 0.00065 0.00101 1.97121 A22 2.15388 -0.00004 -0.00025 -0.00012 -0.00038 2.15351 A23 2.15911 -0.00005 -0.00012 -0.00050 -0.00063 2.15848 A24 1.97018 0.00009 0.00038 0.00064 0.00102 1.97119 D1 -0.00037 0.00001 0.00016 0.00014 0.00030 -0.00007 D2 -3.14148 -0.00002 -0.00019 -0.00018 -0.00037 3.14134 D3 3.14118 0.00002 0.00017 0.00017 0.00034 3.14152 D4 0.00008 -0.00001 -0.00017 -0.00015 -0.00032 -0.00025 D5 0.00015 0.00000 -0.00004 -0.00002 -0.00006 0.00009 D6 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14150 D7 -3.14140 0.00000 -0.00005 -0.00005 -0.00010 -3.14151 D8 0.00014 0.00000 -0.00003 -0.00003 -0.00006 0.00009 D9 -3.14110 -0.00002 -0.00033 -0.00035 -0.00068 3.14140 D10 -0.00067 0.00003 0.00046 0.00045 0.00091 0.00024 D11 0.00045 -0.00002 -0.00032 -0.00032 -0.00064 -0.00019 D12 3.14088 0.00003 0.00048 0.00048 0.00095 -3.14135 D13 0.00040 -0.00002 -0.00020 -0.00019 -0.00039 0.00001 D14 -3.14128 -0.00001 -0.00015 -0.00014 -0.00029 -3.14157 D15 3.14151 0.00001 0.00014 0.00012 0.00026 -3.14141 D16 -0.00016 0.00002 0.00019 0.00018 0.00036 0.00020 D17 3.13791 0.00017 0.00255 0.00237 0.00492 -3.14035 D18 0.00318 -0.00014 -0.00219 -0.00207 -0.00426 -0.00108 D19 -0.00318 0.00014 0.00220 0.00204 0.00423 0.00105 D20 -3.13791 -0.00017 -0.00255 -0.00241 -0.00495 3.14032 D21 -0.00017 0.00001 0.00011 0.00011 0.00022 0.00005 D22 3.14145 0.00001 0.00008 0.00009 0.00018 -3.14156 D23 3.14151 0.00000 0.00006 0.00005 0.00011 -3.14157 D24 -0.00005 0.00000 0.00003 0.00003 0.00007 0.00002 D25 -0.00008 0.00000 0.00003 0.00002 0.00005 -0.00003 D26 -3.14159 0.00000 -0.00003 -0.00003 -0.00006 3.14154 D27 3.14148 0.00000 0.00005 0.00004 0.00009 3.14157 D28 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 D29 0.00008 -0.00001 -0.00006 -0.00006 -0.00012 -0.00004 D30 -3.14146 -0.00001 -0.00009 -0.00008 -0.00017 3.14155 D31 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D32 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004239 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-2.286369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114468 -0.354984 -0.000217 2 6 0 -1.626833 -0.354999 -0.000416 3 6 0 -0.954153 0.955841 -0.000213 4 6 0 -1.641531 2.114161 0.000146 5 6 0 -3.099742 2.114170 0.000407 6 6 0 -3.787133 0.955859 0.000258 7 6 0 -3.840736 -1.485282 -0.000450 8 6 0 -0.900564 -1.485342 -0.000562 9 1 0 0.135722 0.940567 -0.000387 10 1 0 -1.141920 3.081528 0.000262 11 1 0 -3.599341 3.081542 0.000748 12 1 0 -4.877008 0.940595 0.000485 13 1 0 -4.920059 -1.497788 -0.000136 14 1 0 0.178761 -1.497875 0.000409 15 1 0 -1.333055 -2.474971 0.000428 16 1 0 -3.408257 -2.474914 -0.000584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487634 0.000000 3 C 2.526900 1.473364 0.000000 4 C 2.875103 2.469203 1.346920 0.000000 5 C 2.469198 2.875109 2.438294 1.458211 0.000000 6 C 1.473360 2.526904 2.832981 2.438293 1.346919 7 C 1.343518 2.485741 3.780403 4.218115 3.674932 8 C 2.485776 1.343556 2.441771 3.674977 4.218159 9 H 3.498883 2.187485 1.089982 2.129778 3.441740 10 H 3.962392 3.470570 2.133963 1.088765 2.183769 11 H 3.470564 3.962398 3.393468 2.183769 1.088765 12 H 2.187481 3.498885 3.922885 3.441739 2.129778 13 H 2.136858 3.485872 4.663551 4.878004 4.044724 14 H 3.485908 2.136899 2.702631 4.044783 4.878058 15 H 2.769075 2.140231 3.451672 4.599488 4.917458 16 H 2.140190 2.769027 4.218140 4.917411 4.599442 6 7 8 9 10 6 C 0.000000 7 C 2.441729 0.000000 8 C 3.780443 2.940173 0.000000 9 H 3.922886 4.658000 2.637976 0.000000 10 H 3.393467 5.304654 4.573243 2.493208 0.000000 11 H 2.133962 4.573199 5.304699 4.305169 2.457421 12 H 1.089982 2.637942 4.658034 5.012730 4.305168 13 H 2.702574 1.079395 4.019515 5.613065 5.936705 14 H 4.663596 4.019517 1.079398 2.438821 4.766039 15 H 4.218186 2.695914 1.080007 3.717956 5.559785 16 H 3.451630 1.080004 2.695882 4.921920 6.000860 11 12 13 14 15 11 H 0.000000 12 H 2.493208 0.000000 13 H 4.765979 2.438763 0.000000 14 H 5.936760 5.613104 5.098820 0.000000 15 H 6.000907 4.921960 3.717726 1.800084 0.000000 16 H 5.559740 3.717920 1.800089 3.717702 2.075203 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 -0.620241 -0.743835 0.000127 2 6 0 -0.620285 0.743799 0.000326 3 6 0 0.690541 1.416506 0.000123 4 6 0 1.848874 0.729151 -0.000236 5 6 0 1.848912 -0.729060 -0.000497 6 6 0 0.690615 -1.416475 -0.000349 7 6 0 -1.750525 -1.470126 0.000359 8 6 0 -1.750643 1.470046 0.000472 9 1 0 0.675245 2.506381 0.000297 10 1 0 2.816231 1.228781 -0.000353 11 1 0 2.816294 -1.228640 -0.000839 12 1 0 0.675373 -2.506350 -0.000576 13 1 0 -1.763009 -2.549449 0.000045 14 1 0 -1.763198 2.549371 -0.000499 15 1 0 -2.740263 1.037536 -0.000518 16 1 0 -2.740165 -1.037667 0.000493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182591 2.3556633 1.3601078 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 186.6662451412 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000116 0.000008 Ang= -0.02 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) = 0.872908074906E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000132895 0.000058361 -0.000018102 2 6 -0.000103248 0.000023879 -0.000011968 3 6 -0.000171775 0.000191635 -0.000016825 4 6 0.000071696 -0.000123389 0.000000252 5 6 -0.000071486 -0.000122076 0.000001025 6 6 0.000171416 0.000197633 -0.000001893 7 6 -0.000023214 -0.000071477 0.000030797 8 6 -0.000001292 -0.000031761 0.000160071 9 1 0.000006402 -0.000023324 -0.000000742 10 1 -0.000022337 -0.000038421 0.000001718 11 1 0.000022451 -0.000038252 -0.000000355 12 1 -0.000006755 -0.000022917 -0.000001236 13 1 -0.000051212 -0.000005052 -0.000009626 14 1 0.000047499 -0.000002087 -0.000059625 15 1 0.000019443 0.000005800 -0.000060393 16 1 -0.000020484 0.000001446 -0.000013097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197633 RMS 0.000073548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203825 RMS 0.000048117 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 2 3 4 5 6 7 8 9 10 DE= -1.31D-06 DEPred=-2.29D-06 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 9.75D-03 DXNew= 8.9045D-01 2.9255D-02 Trust test= 5.73D-01 RLast= 9.75D-03 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01677 0.01742 Eigenvalues --- 0.01847 0.02081 0.02126 0.02135 0.02178 Eigenvalues --- 0.02218 0.02238 0.04356 0.09167 0.11413 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16035 Eigenvalues --- 0.16606 0.20031 0.22000 0.22920 0.24452 Eigenvalues --- 0.25000 0.33576 0.33654 0.33776 0.33804 Eigenvalues --- 0.34786 0.36565 0.37230 0.37230 0.37375 Eigenvalues --- 0.42035 0.42249 0.45239 0.47505 0.47630 Eigenvalues --- 0.53428 0.72946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.93732536D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69293 0.26061 0.09951 -0.16291 0.10987 Iteration 1 RMS(Cart)= 0.00049088 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81122 -0.00008 -0.00005 -0.00024 -0.00029 2.81093 R2 2.78425 0.00000 -0.00005 0.00014 0.00009 2.78433 R3 2.53888 0.00011 0.00016 -0.00005 0.00011 2.53899 R4 2.78425 -0.00001 -0.00005 0.00012 0.00007 2.78433 R5 2.53895 0.00006 0.00015 -0.00017 -0.00002 2.53893 R6 2.54531 -0.00020 -0.00016 -0.00018 -0.00034 2.54497 R7 2.05977 0.00001 -0.00001 0.00005 0.00004 2.05981 R8 2.75562 -0.00008 -0.00013 0.00002 -0.00011 2.75551 R9 2.05747 -0.00004 -0.00001 -0.00011 -0.00011 2.05735 R10 2.54531 -0.00020 -0.00016 -0.00017 -0.00034 2.54497 R11 2.05747 -0.00004 -0.00001 -0.00011 -0.00011 2.05735 R12 2.05977 0.00001 -0.00001 0.00005 0.00004 2.05981 R13 2.03976 0.00005 0.00006 0.00012 0.00017 2.03994 R14 2.04091 -0.00001 -0.00016 0.00008 -0.00008 2.04084 R15 2.03977 0.00005 0.00006 0.00011 0.00017 2.03993 R16 2.04092 -0.00001 -0.00016 0.00008 -0.00009 2.04083 A1 2.04492 -0.00005 -0.00004 -0.00011 -0.00015 2.04477 A2 2.14190 0.00009 0.00033 0.00004 0.00037 2.14228 A3 2.09636 -0.00004 -0.00029 0.00006 -0.00022 2.09614 A4 2.04491 -0.00004 -0.00004 -0.00009 -0.00013 2.04478 A5 2.14191 0.00009 0.00033 0.00004 0.00037 2.14228 A6 2.09637 -0.00004 -0.00029 0.00005 -0.00024 2.09613 A7 2.13189 0.00005 0.00004 0.00020 0.00025 2.13214 A8 2.03091 -0.00005 0.00003 -0.00032 -0.00028 2.03062 A9 2.12038 0.00000 -0.00008 0.00012 0.00004 2.12042 A10 2.10637 -0.00001 0.00000 -0.00010 -0.00011 2.10627 A11 2.12929 0.00001 -0.00006 0.00014 0.00008 2.12937 A12 2.04752 0.00000 0.00006 -0.00004 0.00003 2.04755 A13 2.10637 -0.00001 0.00000 -0.00010 -0.00010 2.10627 A14 2.04752 0.00000 0.00006 -0.00004 0.00002 2.04755 A15 2.12929 0.00001 -0.00006 0.00014 0.00008 2.12937 A16 2.13189 0.00005 0.00004 0.00020 0.00025 2.13214 A17 2.03091 -0.00005 0.00003 -0.00032 -0.00028 2.03062 A18 2.12039 0.00000 -0.00008 0.00011 0.00004 2.12042 A19 2.15350 -0.00001 -0.00014 0.00009 -0.00005 2.15345 A20 2.15848 0.00002 0.00037 -0.00014 0.00022 2.15870 A21 1.97121 -0.00002 -0.00023 0.00005 -0.00017 1.97103 A22 2.15351 -0.00001 -0.00014 0.00008 -0.00006 2.15345 A23 2.15848 0.00002 0.00036 -0.00015 0.00022 2.15870 A24 1.97119 -0.00001 -0.00022 0.00007 -0.00015 1.97104 D1 -0.00007 0.00000 -0.00007 0.00000 -0.00007 -0.00014 D2 3.14134 0.00001 0.00009 0.00001 0.00010 3.14144 D3 3.14152 -0.00001 -0.00008 -0.00001 -0.00009 3.14143 D4 -0.00025 0.00000 0.00008 0.00000 0.00008 -0.00017 D5 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D6 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D7 -3.14151 0.00000 0.00002 0.00000 0.00003 -3.14148 D8 0.00009 0.00000 0.00002 0.00001 0.00002 0.00011 D9 3.14140 0.00001 0.00016 0.00006 0.00023 -3.14156 D10 0.00024 -0.00001 -0.00021 -0.00006 -0.00027 -0.00004 D11 -0.00019 0.00001 0.00015 0.00005 0.00021 0.00002 D12 -3.14135 -0.00001 -0.00023 -0.00007 -0.00029 3.14154 D13 0.00001 0.00001 0.00009 0.00000 0.00010 0.00010 D14 -3.14157 0.00000 0.00007 0.00000 0.00007 -3.14150 D15 -3.14141 0.00000 -0.00006 -0.00001 -0.00007 -3.14148 D16 0.00020 -0.00001 -0.00009 -0.00001 -0.00009 0.00011 D17 -3.14035 -0.00006 -0.00115 -0.00010 -0.00125 3.14158 D18 -0.00108 0.00005 0.00100 0.00009 0.00109 0.00001 D19 0.00105 -0.00005 -0.00099 -0.00009 -0.00108 -0.00002 D20 3.14032 0.00006 0.00116 0.00010 0.00126 3.14159 D21 0.00005 0.00000 -0.00005 0.00000 -0.00005 -0.00001 D22 -3.14156 0.00000 -0.00004 0.00000 -0.00005 3.14158 D23 -3.14157 0.00000 -0.00002 0.00000 -0.00003 3.14159 D24 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D25 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D26 3.14154 0.00000 0.00001 0.00000 0.00002 3.14155 D27 3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14155 D28 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D29 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00000 D30 3.14155 0.00000 0.00004 0.00000 0.00004 -3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001843 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.274914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114389 -0.355129 -0.000020 2 6 0 -1.626906 -0.355138 -0.000063 3 6 0 -0.954388 0.955828 -0.000029 4 6 0 -1.641549 2.114067 0.000155 5 6 0 -3.099700 2.114079 0.000319 6 6 0 -3.786883 0.955853 0.000240 7 6 0 -3.841107 -1.485208 -0.000224 8 6 0 -0.900220 -1.485200 -0.000115 9 1 0 0.135505 0.940392 -0.000154 10 1 0 -1.141938 3.081366 0.000188 11 1 0 -3.599294 3.081388 0.000505 12 1 0 -4.876776 0.940438 0.000357 13 1 0 -4.920527 -1.497261 -0.000226 14 1 0 0.179198 -1.497264 -0.000155 15 1 0 -1.332110 -2.475042 -0.000135 16 1 0 -3.409232 -2.475059 -0.000466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487482 0.000000 3 C 2.526700 1.473402 0.000000 4 C 2.875098 2.469248 1.346739 0.000000 5 C 2.469253 2.875093 2.438014 1.458152 0.000000 6 C 1.473405 2.526697 2.832495 2.438015 1.346740 7 C 1.343576 2.485909 3.780450 4.218155 3.674854 8 C 2.485880 1.343545 2.441629 3.674818 4.218119 9 H 3.498597 2.187348 1.090002 2.129655 3.441525 10 H 3.962330 3.470555 2.133796 1.088705 2.183684 11 H 3.470560 3.962325 3.393160 2.183684 1.088705 12 H 2.187351 3.498596 3.922419 3.441526 2.129655 13 H 2.136961 3.486027 4.663466 4.877847 4.044403 14 H 3.485998 2.136929 2.702347 4.044358 4.877805 15 H 2.769575 2.140303 3.451600 4.599530 4.917765 16 H 2.140335 2.769612 4.218679 4.917802 4.599565 6 7 8 9 10 6 C 0.000000 7 C 2.441663 0.000000 8 C 3.780418 2.940887 0.000000 9 H 3.922418 4.658001 2.637465 0.000000 10 H 3.393161 5.304631 4.572958 2.493116 0.000000 11 H 2.133797 4.572993 5.304594 4.304949 2.457356 12 H 1.090002 2.637493 4.657974 5.012281 4.304949 13 H 2.702391 1.079487 4.020325 5.612986 5.936461 14 H 4.663430 4.020323 1.079485 2.438048 4.765423 15 H 4.218643 2.697191 1.079962 3.717403 5.559661 16 H 3.451634 1.079963 2.697214 4.922445 6.001206 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 4.765468 2.438092 0.000000 14 H 5.936418 5.612955 5.099725 0.000000 15 H 6.001170 4.922415 3.719246 1.800028 0.000000 16 H 5.559696 3.717433 1.800028 3.719263 2.077123 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 -0.620399 -0.743727 0.000046 2 6 0 -0.620364 0.743756 0.000089 3 6 0 0.690623 1.416235 0.000056 4 6 0 1.848841 0.729040 -0.000128 5 6 0 1.848810 -0.729112 -0.000293 6 6 0 0.690563 -1.416260 -0.000213 7 6 0 -1.750499 -1.470412 0.000251 8 6 0 -1.750404 1.470475 0.000142 9 1 0 0.675219 2.506128 0.000180 10 1 0 2.816155 1.228622 -0.000162 11 1 0 2.816104 -1.228734 -0.000478 12 1 0 0.675116 -2.506153 -0.000330 13 1 0 -1.762585 -2.549831 0.000253 14 1 0 -1.762436 2.549894 0.000182 15 1 0 -2.740259 1.038615 0.000162 16 1 0 -2.740337 -1.038508 0.000493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180298 2.3558647 1.3601339 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 186.6681839460 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000031 0.000025 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) = 0.872904894617E-01 A.U. after 8 cycles NFock= 7 Conv=0.50D-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 0.000015530 0.000004572 0.000000381 2 6 -0.000039563 0.000032441 0.000000632 3 6 -0.000009044 0.000003940 0.000000077 4 6 0.000017435 0.000027363 -0.000000029 5 6 -0.000017663 0.000026322 -0.000000013 6 6 0.000009380 -0.000000915 0.000000473 7 6 -0.000007150 -0.000019472 -0.000004530 8 6 0.000027392 -0.000052085 -0.000001430 9 1 0.000014548 -0.000011764 0.000000060 10 1 -0.000004844 -0.000002933 -0.000000008 11 1 0.000004793 -0.000003076 -0.000000055 12 1 -0.000014274 -0.000012107 0.000000036 13 1 -0.000007199 0.000003110 0.000001685 14 1 0.000010122 0.000001057 0.000000465 15 1 -0.000001942 0.000000086 0.000000556 16 1 0.000002480 0.000003460 0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052085 RMS 0.000014432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062087 RMS 0.000010376 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 2 3 4 5 6 7 8 9 10 11 DE= -3.18D-07 DEPred=-3.27D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 2.68D-03 DXMaxT set to 5.29D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01326 0.01327 0.01328 0.01677 0.01742 Eigenvalues --- 0.01848 0.02081 0.02126 0.02135 0.02178 Eigenvalues --- 0.02218 0.02238 0.04373 0.09819 0.12787 Eigenvalues --- 0.15454 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16262 0.19196 0.22000 0.23953 0.24458 Eigenvalues --- 0.25001 0.33456 0.33654 0.33751 0.33804 Eigenvalues --- 0.34923 0.36820 0.37230 0.37230 0.37721 Eigenvalues --- 0.42036 0.42896 0.45729 0.47620 0.48265 Eigenvalues --- 0.62996 0.70111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.19551464D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93892 0.05285 0.01097 -0.01843 0.01569 Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81093 -0.00001 0.00000 -0.00004 -0.00004 2.81089 R2 2.78433 0.00001 0.00002 0.00001 0.00003 2.78436 R3 2.53899 0.00002 0.00001 0.00000 0.00001 2.53900 R4 2.78433 0.00001 0.00002 0.00002 0.00004 2.78437 R5 2.53893 0.00006 0.00002 0.00010 0.00011 2.53904 R6 2.54497 0.00002 0.00003 0.00000 0.00002 2.54499 R7 2.05981 0.00001 0.00001 0.00004 0.00004 2.05985 R8 2.75551 0.00002 0.00001 0.00004 0.00005 2.75556 R9 2.05735 0.00000 0.00000 -0.00003 -0.00002 2.05733 R10 2.54497 0.00002 0.00003 -0.00001 0.00002 2.54499 R11 2.05735 0.00000 0.00000 -0.00003 -0.00002 2.05733 R12 2.05981 0.00001 0.00001 0.00004 0.00004 2.05985 R13 2.03994 0.00001 0.00001 0.00002 0.00003 2.03996 R14 2.04084 0.00000 -0.00002 0.00001 -0.00001 2.04083 R15 2.03993 0.00001 0.00001 0.00002 0.00003 2.03997 R16 2.04083 0.00000 -0.00001 0.00001 0.00000 2.04083 A1 2.04477 0.00000 0.00000 0.00000 -0.00001 2.04477 A2 2.14228 0.00000 0.00005 -0.00002 0.00003 2.14230 A3 2.09614 0.00000 -0.00005 0.00003 -0.00002 2.09612 A4 2.04478 0.00000 0.00000 -0.00002 -0.00002 2.04476 A5 2.14228 0.00000 0.00005 -0.00002 0.00003 2.14231 A6 2.09613 0.00000 -0.00004 0.00004 -0.00001 2.09612 A7 2.13214 0.00001 0.00001 0.00004 0.00005 2.13219 A8 2.03062 -0.00002 -0.00001 -0.00009 -0.00010 2.03052 A9 2.12042 0.00001 0.00000 0.00006 0.00005 2.12048 A10 2.10627 -0.00001 -0.00001 -0.00003 -0.00003 2.10624 A11 2.12937 0.00001 0.00001 0.00003 0.00003 2.12940 A12 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A13 2.10627 -0.00001 -0.00001 -0.00003 -0.00003 2.10624 A14 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A15 2.12937 0.00001 0.00001 0.00003 0.00003 2.12940 A16 2.13214 0.00001 0.00001 0.00003 0.00004 2.13219 A17 2.03062 -0.00002 -0.00001 -0.00009 -0.00010 2.03052 A18 2.12042 0.00001 0.00000 0.00006 0.00006 2.12048 A19 2.15345 0.00000 -0.00001 0.00000 -0.00001 2.15344 A20 2.15870 0.00000 0.00005 -0.00007 -0.00002 2.15868 A21 1.97103 0.00000 -0.00004 0.00006 0.00003 1.97106 A22 2.15345 0.00000 -0.00001 0.00001 0.00000 2.15345 A23 2.15870 0.00000 0.00005 -0.00006 -0.00001 2.15868 A24 1.97104 0.00000 -0.00004 0.00005 0.00001 1.97105 D1 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D2 3.14144 0.00000 0.00000 0.00000 0.00000 3.14143 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D4 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D5 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D6 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14150 D7 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D8 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D9 -3.14156 0.00000 0.00000 -0.00010 -0.00010 3.14153 D10 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00005 D11 0.00002 0.00000 0.00000 -0.00008 -0.00009 -0.00007 D12 3.14154 0.00000 0.00000 0.00009 0.00010 -3.14155 D13 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D14 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D15 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D16 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D17 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D19 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D20 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D26 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D27 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.011366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,16) 1.08 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1568 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7435 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1572 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7434 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1626 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3461 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4913 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6804 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0037 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3159 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6804 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3159 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0037 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1626 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3462 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4912 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.3836 -DE/DX = 0.0 ! ! A20 A(1,7,16) 123.6844 -DE/DX = 0.0 ! ! A21 A(13,7,16) 112.932 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.3834 -DE/DX = 0.0 ! ! A23 A(2,8,15) 123.6843 -DE/DX = 0.0 ! ! A24 A(14,8,15) 112.9323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0082 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9911 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9909 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0099 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0057 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9948 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9934 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0061 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 180.0019 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -0.002 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 0.001 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) -180.003 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0059 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9946 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9934 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0061 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 179.9994 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 0.0003 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -0.0013 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -180.0004 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9994 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0025 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9976 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9975 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0024 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9996 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114389 -0.355129 -0.000020 2 6 0 -1.626906 -0.355138 -0.000063 3 6 0 -0.954388 0.955828 -0.000029 4 6 0 -1.641549 2.114067 0.000155 5 6 0 -3.099700 2.114079 0.000319 6 6 0 -3.786883 0.955853 0.000240 7 6 0 -3.841107 -1.485208 -0.000224 8 6 0 -0.900220 -1.485200 -0.000115 9 1 0 0.135505 0.940392 -0.000154 10 1 0 -1.141938 3.081366 0.000188 11 1 0 -3.599294 3.081388 0.000505 12 1 0 -4.876776 0.940438 0.000357 13 1 0 -4.920527 -1.497261 -0.000226 14 1 0 0.179198 -1.497264 -0.000155 15 1 0 -1.332110 -2.475042 -0.000135 16 1 0 -3.409232 -2.475059 -0.000466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487482 0.000000 3 C 2.526700 1.473402 0.000000 4 C 2.875098 2.469248 1.346739 0.000000 5 C 2.469253 2.875093 2.438014 1.458152 0.000000 6 C 1.473405 2.526697 2.832495 2.438015 1.346740 7 C 1.343576 2.485909 3.780450 4.218155 3.674854 8 C 2.485880 1.343545 2.441629 3.674818 4.218119 9 H 3.498597 2.187348 1.090002 2.129655 3.441525 10 H 3.962330 3.470555 2.133796 1.088705 2.183684 11 H 3.470560 3.962325 3.393160 2.183684 1.088705 12 H 2.187351 3.498596 3.922419 3.441526 2.129655 13 H 2.136961 3.486027 4.663466 4.877847 4.044403 14 H 3.485998 2.136929 2.702347 4.044358 4.877805 15 H 2.769575 2.140303 3.451600 4.599530 4.917765 16 H 2.140335 2.769612 4.218679 4.917802 4.599565 6 7 8 9 10 6 C 0.000000 7 C 2.441663 0.000000 8 C 3.780418 2.940887 0.000000 9 H 3.922418 4.658001 2.637465 0.000000 10 H 3.393161 5.304631 4.572958 2.493116 0.000000 11 H 2.133797 4.572993 5.304594 4.304949 2.457356 12 H 1.090002 2.637493 4.657974 5.012281 4.304949 13 H 2.702391 1.079487 4.020325 5.612986 5.936461 14 H 4.663430 4.020323 1.079485 2.438048 4.765423 15 H 4.218643 2.697191 1.079962 3.717403 5.559661 16 H 3.451634 1.079963 2.697214 4.922445 6.001206 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 4.765468 2.438092 0.000000 14 H 5.936418 5.612955 5.099725 0.000000 15 H 6.001170 4.922415 3.719246 1.800028 0.000000 16 H 5.559696 3.717433 1.800028 3.719263 2.077123 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 -0.620399 -0.743727 0.000046 2 6 0 -0.620364 0.743756 0.000089 3 6 0 0.690623 1.416235 0.000056 4 6 0 1.848841 0.729040 -0.000128 5 6 0 1.848810 -0.729112 -0.000293 6 6 0 0.690563 -1.416260 -0.000213 7 6 0 -1.750499 -1.470412 0.000251 8 6 0 -1.750404 1.470475 0.000142 9 1 0 0.675219 2.506128 0.000180 10 1 0 2.816155 1.228622 -0.000162 11 1 0 2.816104 -1.228734 -0.000478 12 1 0 0.675116 -2.506153 -0.000330 13 1 0 -1.762585 -2.549831 0.000253 14 1 0 -1.762436 2.549894 0.000182 15 1 0 -2.740259 1.038615 0.000162 16 1 0 -2.740337 -1.038508 0.000493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180298 2.3558647 1.3601339 ********************************************************************** 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 -- -1.08634 -1.00943 -0.98691 -0.89957 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52045 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04230 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00943 -0.98691 -0.89957 -0.83294 1 1 C 1S 0.39197 -0.30074 -0.30438 0.14481 -0.16613 2 1PX 0.05118 0.18270 -0.00274 -0.16520 -0.24532 3 1PY 0.04423 -0.01650 0.20404 -0.09606 -0.06972 4 1PZ 0.00000 -0.00003 0.00000 0.00004 0.00004 5 2 C 1S 0.39200 -0.30087 0.30423 -0.14478 -0.16613 6 1PX 0.05117 0.18272 0.00281 0.16520 -0.24531 7 1PY -0.04421 0.01640 0.20405 -0.09607 0.06973 8 1PZ -0.00001 -0.00001 0.00000 0.00000 0.00002 9 3 C 1S 0.35015 0.13717 0.37814 0.28292 -0.21155 10 1PX -0.00345 0.17979 -0.03906 0.19294 0.15748 11 1PY -0.11791 -0.05534 -0.00095 -0.01404 0.01198 12 1PZ -0.00001 -0.00002 0.00000 -0.00002 -0.00002 13 4 C 1S 0.33429 0.36958 0.17352 0.28915 0.28446 14 1PX -0.11561 -0.02838 -0.08439 -0.07218 0.19076 15 1PY -0.04673 -0.06064 0.11962 0.18981 -0.12396 16 1PZ 0.00001 0.00000 0.00002 0.00003 -0.00003 17 5 C 1S 0.33428 0.36963 -0.17341 -0.28917 0.28445 18 1PX -0.11561 -0.02841 0.08439 0.07218 0.19076 19 1PY 0.04674 0.06061 0.11963 0.18980 0.12395 20 1PZ 0.00002 0.00001 0.00000 0.00001 -0.00001 21 6 C 1S 0.35013 0.13730 -0.37812 -0.28291 -0.21155 22 1PX -0.00344 0.17977 0.03913 -0.19296 0.15747 23 1PY 0.11791 0.05533 -0.00094 -0.01403 -0.01199 24 1PZ 0.00001 -0.00002 -0.00001 0.00003 -0.00002 25 7 C 1S 0.18952 -0.33451 -0.30701 0.34887 0.29554 26 1PX 0.08808 -0.06594 -0.11076 0.03695 -0.10976 27 1PY 0.06203 -0.08584 -0.00854 0.00932 -0.00962 28 1PZ -0.00001 0.00001 0.00002 0.00000 0.00002 29 8 C 1S 0.18955 -0.33465 0.30687 -0.34885 0.29552 30 1PX 0.08809 -0.06598 0.11073 -0.03694 -0.10977 31 1PY -0.06204 0.08585 -0.00851 0.00931 0.00963 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 9 H 1S 0.10973 0.03185 0.17484 0.11644 -0.08730 34 10 H 1S 0.09872 0.14312 0.06987 0.14221 0.19345 35 11 H 1S 0.09871 0.14314 -0.06982 -0.14222 0.19345 36 12 H 1S 0.10972 0.03191 -0.17483 -0.11644 -0.08730 37 13 H 1S 0.06309 -0.11397 -0.13962 0.15524 0.14322 38 14 H 1S 0.06311 -0.11403 0.13957 -0.15523 0.14322 39 15 H 1S 0.06831 -0.14968 0.09078 -0.13842 0.19990 40 16 H 1S 0.06829 -0.14963 -0.09084 0.13843 0.19990 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60221 -0.58933 1 1 C 1S -0.22573 0.19671 0.09983 -0.02535 0.21253 2 1PX 0.03479 0.16371 -0.13662 -0.17005 -0.14839 3 1PY -0.30886 -0.11171 -0.08508 0.25911 -0.08049 4 1PZ -0.00002 -0.00005 0.00001 0.00003 0.00005 5 2 C 1S -0.22572 -0.19671 0.09983 -0.02534 -0.21252 6 1PX 0.03481 -0.16372 -0.13661 -0.17006 0.14838 7 1PY 0.30887 -0.11170 0.08508 -0.25910 -0.08050 8 1PZ 0.00001 -0.00001 0.00002 0.00001 0.00001 9 3 C 1S 0.27467 -0.14274 0.00850 0.07177 0.17403 10 1PX 0.03765 0.28509 -0.06660 0.28399 -0.02427 11 1PY 0.20852 -0.01811 0.28322 0.09936 0.22001 12 1PZ 0.00002 -0.00003 0.00003 -0.00001 0.00004 13 4 C 1S -0.09115 0.23900 0.02955 -0.02954 -0.18603 14 1PX -0.10720 0.08586 0.35385 -0.11235 -0.14402 15 1PY 0.20441 0.14437 0.13959 0.30646 -0.08103 16 1PZ 0.00003 0.00001 -0.00002 0.00005 0.00001 17 5 C 1S -0.09114 -0.23901 0.02954 -0.02954 0.18603 18 1PX -0.10721 -0.08585 0.35384 -0.11235 0.14403 19 1PY -0.20441 0.14436 -0.13961 -0.30646 -0.08104 20 1PZ -0.00001 0.00003 -0.00006 -0.00002 -0.00002 21 6 C 1S 0.27467 0.14275 0.00850 0.07177 -0.17402 22 1PX 0.03765 -0.28508 -0.06662 0.28399 0.02428 23 1PY -0.20851 -0.01811 -0.28322 -0.09938 0.22000 24 1PZ -0.00002 0.00004 -0.00002 -0.00006 0.00003 25 7 C 1S 0.17156 -0.25638 -0.08905 -0.03319 -0.03287 26 1PX -0.05837 0.21609 0.26021 -0.18571 0.26358 27 1PY -0.17950 0.06772 0.09445 0.29039 0.24922 28 1PZ 0.00001 -0.00005 -0.00006 0.00004 -0.00004 29 8 C 1S 0.17155 0.25638 -0.08906 -0.03319 0.03287 30 1PX -0.05835 -0.21609 0.26022 -0.18572 -0.26358 31 1PY 0.17951 0.06773 -0.09446 -0.29040 0.24922 32 1PZ 0.00001 0.00000 -0.00001 0.00000 0.00003 33 9 H 1S 0.25025 -0.07863 0.18663 0.09018 0.24466 34 10 H 1S -0.04311 0.19636 0.26435 0.01021 -0.20804 35 11 H 1S -0.04311 -0.19636 0.26434 0.01021 0.20805 36 12 H 1S 0.25025 0.07865 0.18663 0.09019 -0.24465 37 13 H 1S 0.18709 -0.16680 -0.10409 -0.19944 -0.19281 38 14 H 1S 0.18709 0.16680 -0.10410 -0.19946 0.19281 39 15 H 1S 0.07728 0.21247 -0.18367 0.17966 0.11029 40 16 H 1S 0.07729 -0.21246 -0.18366 0.17966 -0.11028 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52045 -0.50333 -0.48949 -0.48381 1 1 C 1S 0.04421 -0.05558 0.00974 -0.00002 0.06539 2 1PX 0.17423 -0.31507 -0.15112 0.00007 -0.01676 3 1PY 0.01938 -0.23684 0.04275 -0.00002 0.17646 4 1PZ -0.00001 0.00004 0.00013 0.41187 0.00002 5 2 C 1S -0.04421 -0.05559 -0.00974 0.00002 0.06538 6 1PX -0.17421 -0.31507 0.15111 0.00001 -0.01675 7 1PY 0.01937 0.23685 0.04276 -0.00002 -0.17646 8 1PZ 0.00003 0.00001 0.00009 0.41189 -0.00001 9 3 C 1S -0.06599 -0.02590 -0.07050 0.00001 -0.07026 10 1PX -0.03287 0.20805 -0.10472 0.00003 0.19898 11 1PY 0.45480 -0.05472 -0.10543 -0.00005 -0.16513 12 1PZ 0.00007 -0.00004 0.00006 0.36468 -0.00004 13 4 C 1S -0.02981 0.05117 0.06318 0.00000 -0.01585 14 1PX 0.30930 -0.28031 0.13723 0.00002 -0.01292 15 1PY 0.02598 -0.07375 0.01608 -0.00004 0.39487 16 1PZ -0.00001 0.00001 0.00005 0.35649 0.00004 17 5 C 1S 0.02981 0.05118 -0.06318 0.00000 -0.01585 18 1PX -0.30929 -0.28031 -0.13724 0.00005 -0.01294 19 1PY 0.02599 0.07376 0.01609 -0.00004 -0.39487 20 1PZ 0.00006 0.00004 0.00008 0.35648 -0.00004 21 6 C 1S 0.06599 -0.02590 0.07050 -0.00001 -0.07025 22 1PX 0.03288 0.20805 0.10473 0.00006 0.19899 23 1PY 0.45480 0.05474 -0.10543 -0.00005 0.16512 24 1PZ 0.00006 -0.00002 0.00004 0.36467 -0.00001 25 7 C 1S 0.02311 0.02343 0.03967 -0.00002 0.02882 26 1PX -0.14705 0.33691 -0.17547 0.00013 0.13740 27 1PY -0.02968 0.12026 0.45640 -0.00011 -0.29346 28 1PZ 0.00005 -0.00008 0.00011 0.26510 -0.00003 29 8 C 1S -0.02311 0.02343 -0.03967 0.00001 0.02881 30 1PX 0.14703 0.33689 0.17550 -0.00005 0.13741 31 1PY -0.02968 -0.12029 0.45636 -0.00012 0.29348 32 1PZ 0.00001 -0.00002 0.00007 0.26512 0.00000 33 9 H 1S 0.29605 -0.06034 -0.10457 -0.00001 -0.16441 34 10 H 1S 0.19266 -0.18436 0.13442 -0.00001 0.12227 35 11 H 1S -0.19265 -0.18436 -0.13443 0.00000 0.12226 36 12 H 1S -0.29605 -0.06036 0.10457 0.00001 -0.16440 37 13 H 1S 0.02609 -0.08294 -0.30746 0.00007 0.23305 38 14 H 1S -0.02608 -0.08295 0.30744 -0.00007 0.23306 39 15 H 1S -0.09662 -0.18691 -0.24682 0.00007 -0.18450 40 16 H 1S 0.09663 -0.18692 0.24683 -0.00008 -0.18449 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 1 1 C 1S 0.06393 0.02318 0.00000 0.00000 0.00000 2 1PX 0.29201 -0.12193 -0.00008 -0.00005 0.00004 3 1PY -0.01290 0.37178 0.00001 -0.00004 -0.00001 4 1PZ -0.00003 -0.00001 -0.35979 -0.35015 0.23240 5 2 C 1S -0.06393 0.02317 0.00000 0.00000 0.00000 6 1PX -0.29201 -0.12196 0.00000 0.00003 -0.00001 7 1PY -0.01288 -0.37177 0.00001 0.00004 0.00001 8 1PZ 0.00004 0.00004 -0.36066 0.34925 -0.23237 9 3 C 1S -0.02342 -0.02987 0.00001 0.00000 0.00000 10 1PX 0.34208 0.11537 0.00001 0.00002 0.00003 11 1PY 0.04992 0.29125 -0.00003 -0.00009 -0.00004 12 1PZ 0.00001 0.00007 0.22503 0.43046 0.36638 13 4 C 1S -0.02577 0.01979 0.00000 0.00000 0.00000 14 1PX -0.29239 -0.06096 0.00005 0.00003 0.00003 15 1PY 0.00809 -0.28092 -0.00005 0.00000 -0.00004 16 1PZ 0.00007 0.00000 0.44444 0.26191 0.32264 17 5 C 1S 0.02577 0.01979 0.00000 0.00000 0.00000 18 1PX 0.29239 -0.06094 0.00005 -0.00003 -0.00004 19 1PY 0.00805 0.28092 -0.00005 0.00000 0.00004 20 1PZ 0.00000 0.00001 0.44506 -0.26084 -0.32265 21 6 C 1S 0.02341 -0.02987 -0.00001 0.00001 0.00000 22 1PX -0.34208 0.11534 0.00004 -0.00008 -0.00005 23 1PY 0.04995 -0.29126 -0.00003 0.00009 0.00003 24 1PZ 0.00009 -0.00010 0.22607 -0.42992 -0.36639 25 7 C 1S -0.03691 -0.02482 0.00001 0.00001 0.00000 26 1PX -0.30503 0.02256 -0.00008 -0.00007 0.00010 27 1PY 0.06934 -0.20298 0.00002 0.00002 0.00000 28 1PZ 0.00010 -0.00005 -0.34822 -0.35303 0.45571 29 8 C 1S 0.03691 -0.02482 0.00000 0.00000 0.00001 30 1PX 0.30503 0.02259 -0.00001 0.00002 -0.00001 31 1PY 0.06932 0.20299 0.00002 -0.00002 0.00001 32 1PZ 0.00002 0.00004 -0.34909 0.35217 -0.45569 33 9 H 1S 0.02505 0.24150 0.00000 -0.00003 0.00000 34 10 H 1S -0.23255 -0.14931 0.00000 0.00002 0.00000 35 11 H 1S 0.23255 -0.14931 0.00000 0.00002 0.00000 36 12 H 1S -0.02507 0.24150 0.00000 -0.00003 0.00000 37 13 H 1S -0.07537 0.16742 -0.00001 -0.00001 0.00000 38 14 H 1S 0.07537 0.16743 0.00001 -0.00001 0.00000 39 15 H 1S -0.21117 -0.11554 0.00000 0.00001 0.00000 40 16 H 1S 0.21117 -0.11553 0.00000 0.00001 0.00000 21 22 23 24 25 V V V V V 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0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138152 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169425 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.366020 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849266 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843598 0.000000 0.000000 0.000000 14 H 0.000000 0.843596 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.841794 Mulliken charges: 1 1 C 0.062126 2 C 0.062126 3 C -0.169424 4 C -0.138153 5 C -0.138152 6 C -0.169425 7 C -0.366020 8 C -0.366024 9 H 0.150735 10 H 0.146128 11 H 0.146128 12 H 0.150734 13 H 0.156402 14 H 0.156404 15 H 0.158209 16 H 0.158206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062126 2 C 0.062126 3 C -0.018690 4 C 0.007976 5 C 0.007976 6 C -0.018691 7 C -0.051411 8 C -0.051412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866681839460D+02 E-N=-3.231330818564D+02 KE=-2.480835283582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086341 -1.081341 2 O -1.009430 -1.000139 3 O -0.986912 -0.982701 4 O -0.899566 -0.888593 5 O -0.832937 -0.832211 6 O -0.764132 -0.752329 7 O -0.716567 -0.712471 8 O -0.625628 -0.604293 9 O -0.602206 -0.556588 10 O -0.589334 -0.589831 11 O -0.524628 -0.505929 12 O -0.520454 -0.476451 13 O -0.503333 -0.506242 14 O -0.489493 -0.472690 15 O -0.483806 -0.468012 16 O -0.445079 -0.422617 17 O -0.423344 -0.419224 18 O -0.396359 -0.399903 19 O -0.394922 -0.395016 20 O -0.315704 -0.337597 21 V -0.025020 -0.291014 22 V 0.042003 -0.252203 23 V 0.042295 -0.247876 24 V 0.098305 -0.215643 25 V 0.143746 -0.196686 26 V 0.146437 -0.192306 27 V 0.157607 -0.207693 28 V 0.171053 -0.177238 29 V 0.192487 -0.180389 30 V 0.200491 -0.188877 31 V 0.201360 -0.206631 32 V 0.214881 -0.188865 33 V 0.217911 -0.200707 34 V 0.220574 -0.217462 35 V 0.222267 -0.214150 36 V 0.225202 -0.215833 37 V 0.227154 -0.182124 38 V 0.230285 -0.198172 39 V 0.231221 -0.221341 40 V 0.242847 -0.220055 Total kinetic energy from orbitals=-2.480835283582D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C8H8|EM2815|12-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-3.1143885607,-0.3551293811,-0.00001 96478|C,-1.6269061097,-0.355137976,-0.0000626135|C,-0.9543876545,0.955 8282144,-0.0000292502|C,-1.6415488862,2.1140666423,0.0001551817|C,-3.0 997004412,2.1140794984,0.0003193455|C,-3.7868829486,0.9558527525,0.000 2397547|C,-3.8411070921,-1.4852076856,-0.0002241751|C,-0.900219986,-1. 4851996998,-0.0001147817|H,0.1355049702,0.940392073,-0.0001537208|H,-1 .1419379898,3.0813657941,0.0001883728|H,-3.5992938401,3.0813877787,0.0 005050345|H,-4.8767760853,0.9404382578,0.0003567937|H,-4.9205270987,-1 .4972614892,-0.0002259536|H,0.1791979347,-1.4972643739,-0.0001551609|H ,-1.3321097773,-2.4750421376,-0.0001349662|H,-3.4092323547,-2.47505878 81,-0.0004660231||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD =4.964e-009|RMSF=1.443e-005|Dipole=0.0000036,0.0971497,-0.0000177|PG=C 01 [X(C8H8)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 17:07:28 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1143885607,-0.3551293811,-0.0000196478 C,0,-1.6269061097,-0.355137976,-0.0000626135 C,0,-0.9543876545,0.9558282144,-0.0000292502 C,0,-1.6415488862,2.1140666423,0.0001551817 C,0,-3.0997004412,2.1140794984,0.0003193455 C,0,-3.7868829486,0.9558527525,0.0002397547 C,0,-3.8411070921,-1.4852076856,-0.0002241751 C,0,-0.900219986,-1.4851996998,-0.0001147817 H,0,0.1355049702,0.940392073,-0.0001537208 H,0,-1.1419379898,3.0813657941,0.0001883728 H,0,-3.5992938401,3.0813877787,0.0005050345 H,0,-4.8767760853,0.9404382578,0.0003567937 H,0,-4.9205270987,-1.4972614892,-0.0002259536 H,0,0.1791979347,-1.4972643739,-0.0001551609 H,0,-1.3321097773,-2.4750421376,-0.0001349662 H,0,-3.4092323547,-2.4750587881,-0.0004660231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1568 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7435 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0997 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1572 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7434 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0994 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1626 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3461 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4913 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6804 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0037 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3159 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6804 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3159 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0037 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1626 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3462 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4912 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.3836 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 123.6844 calculate D2E/DX2 analytically ! ! A21 A(13,7,16) 112.932 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.3834 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 123.6843 calculate D2E/DX2 analytically ! ! A24 A(14,8,15) 112.9323 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0082 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9911 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9909 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0099 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0057 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9948 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9934 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0061 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -179.9981 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -0.002 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 0.001 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,16) 179.997 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0059 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.9946 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.9934 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0061 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 179.9994 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -0.0013 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,15) 179.9996 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.9994 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0025 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9976 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.9975 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0024 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9996 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.0001 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 -3.114389 -0.355129 -0.000020 2 6 0 -1.626906 -0.355138 -0.000063 3 6 0 -0.954388 0.955828 -0.000029 4 6 0 -1.641549 2.114067 0.000155 5 6 0 -3.099700 2.114079 0.000319 6 6 0 -3.786883 0.955853 0.000240 7 6 0 -3.841107 -1.485208 -0.000224 8 6 0 -0.900220 -1.485200 -0.000115 9 1 0 0.135505 0.940392 -0.000154 10 1 0 -1.141938 3.081366 0.000188 11 1 0 -3.599294 3.081388 0.000505 12 1 0 -4.876776 0.940438 0.000357 13 1 0 -4.920527 -1.497261 -0.000226 14 1 0 0.179198 -1.497264 -0.000155 15 1 0 -1.332110 -2.475042 -0.000135 16 1 0 -3.409232 -2.475059 -0.000466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487482 0.000000 3 C 2.526700 1.473402 0.000000 4 C 2.875098 2.469248 1.346739 0.000000 5 C 2.469253 2.875093 2.438014 1.458152 0.000000 6 C 1.473405 2.526697 2.832495 2.438015 1.346740 7 C 1.343576 2.485909 3.780450 4.218155 3.674854 8 C 2.485880 1.343545 2.441629 3.674818 4.218119 9 H 3.498597 2.187348 1.090002 2.129655 3.441525 10 H 3.962330 3.470555 2.133796 1.088705 2.183684 11 H 3.470560 3.962325 3.393160 2.183684 1.088705 12 H 2.187351 3.498596 3.922419 3.441526 2.129655 13 H 2.136961 3.486027 4.663466 4.877847 4.044403 14 H 3.485998 2.136929 2.702347 4.044358 4.877805 15 H 2.769575 2.140303 3.451600 4.599530 4.917765 16 H 2.140335 2.769612 4.218679 4.917802 4.599565 6 7 8 9 10 6 C 0.000000 7 C 2.441663 0.000000 8 C 3.780418 2.940887 0.000000 9 H 3.922418 4.658001 2.637465 0.000000 10 H 3.393161 5.304631 4.572958 2.493116 0.000000 11 H 2.133797 4.572993 5.304594 4.304949 2.457356 12 H 1.090002 2.637493 4.657974 5.012281 4.304949 13 H 2.702391 1.079487 4.020325 5.612986 5.936461 14 H 4.663430 4.020323 1.079485 2.438048 4.765423 15 H 4.218643 2.697191 1.079962 3.717403 5.559661 16 H 3.451634 1.079963 2.697214 4.922445 6.001206 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 4.765468 2.438092 0.000000 14 H 5.936418 5.612955 5.099725 0.000000 15 H 6.001170 4.922415 3.719246 1.800028 0.000000 16 H 5.559696 3.717433 1.800028 3.719263 2.077123 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 -0.620399 -0.743727 0.000046 2 6 0 -0.620364 0.743756 0.000089 3 6 0 0.690623 1.416235 0.000056 4 6 0 1.848841 0.729040 -0.000128 5 6 0 1.848810 -0.729112 -0.000293 6 6 0 0.690563 -1.416260 -0.000213 7 6 0 -1.750499 -1.470412 0.000251 8 6 0 -1.750404 1.470475 0.000142 9 1 0 0.675219 2.506128 0.000180 10 1 0 2.816155 1.228622 -0.000162 11 1 0 2.816104 -1.228734 -0.000478 12 1 0 0.675116 -2.506153 -0.000330 13 1 0 -1.762585 -2.549831 0.000253 14 1 0 -1.762436 2.549894 0.000182 15 1 0 -2.740259 1.038615 0.000162 16 1 0 -2.740337 -1.038508 0.000493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180298 2.3558647 1.3601339 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.172384517435 -1.405440061315 0.000087654096 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 -1.172317295890 1.405494397703 0.000168847428 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 1.305087507725 2.676296537776 0.000105800064 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 3.493802374992 1.377685011725 -0.000242725778 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 3.493744851787 -1.377822086955 -0.000552950367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.304974945009 -2.676343839780 -0.000402545650 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 C7 Shell 7 SP 6 bf 25 - 28 -3.307963797298 -2.778675651466 0.000474154730 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 C8 Shell 8 SP 6 bf 29 - 32 -3.307783691348 2.778795563921 0.000267431104 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 H9 Shell 9 S 6 bf 33 - 33 1.275978582580 4.735895977940 0.000341015285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 5.321760893239 2.321758502766 -0.000305447852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 5.321664554395 -2.321971064486 -0.000903851766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.275784617077 -4.735942516575 -0.000623717200 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 -3.330802751958 -4.818483169014 0.000477515536 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 -3.330522054460 4.818600493140 0.000343736712 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 -5.178339046305 1.962697679829 0.000305574310 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 -5.178487059822 -1.962495133255 0.000931181211 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 186.6681839460 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\em2815\Desktop\Transition States Exercise 2\Exo\Xylylene Reactant Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.872904894637E-01 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -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=6.76D-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 -- -1.08634 -1.00943 -0.98691 -0.89957 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52045 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04230 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00943 -0.98691 -0.89957 -0.83294 1 1 C 1S 0.39197 -0.30074 -0.30438 0.14481 -0.16613 2 1PX 0.05118 0.18270 -0.00274 -0.16520 -0.24532 3 1PY 0.04423 -0.01650 0.20404 -0.09606 -0.06972 4 1PZ 0.00000 -0.00003 0.00000 0.00004 0.00004 5 2 C 1S 0.39200 -0.30087 0.30423 -0.14478 -0.16613 6 1PX 0.05117 0.18272 0.00281 0.16520 -0.24531 7 1PY -0.04421 0.01640 0.20405 -0.09607 0.06973 8 1PZ -0.00001 -0.00001 0.00000 0.00000 0.00002 9 3 C 1S 0.35015 0.13717 0.37814 0.28292 -0.21155 10 1PX -0.00345 0.17979 -0.03906 0.19294 0.15748 11 1PY -0.11791 -0.05534 -0.00095 -0.01404 0.01198 12 1PZ -0.00001 -0.00002 0.00000 -0.00002 -0.00002 13 4 C 1S 0.33429 0.36958 0.17352 0.28915 0.28446 14 1PX -0.11561 -0.02838 -0.08439 -0.07218 0.19076 15 1PY -0.04673 -0.06064 0.11962 0.18981 -0.12396 16 1PZ 0.00001 0.00000 0.00002 0.00003 -0.00003 17 5 C 1S 0.33428 0.36963 -0.17341 -0.28917 0.28445 18 1PX -0.11561 -0.02841 0.08439 0.07218 0.19076 19 1PY 0.04674 0.06061 0.11963 0.18980 0.12395 20 1PZ 0.00002 0.00001 0.00000 0.00001 -0.00001 21 6 C 1S 0.35013 0.13730 -0.37812 -0.28291 -0.21155 22 1PX -0.00344 0.17977 0.03913 -0.19296 0.15747 23 1PY 0.11791 0.05533 -0.00094 -0.01403 -0.01199 24 1PZ 0.00001 -0.00002 -0.00001 0.00003 -0.00002 25 7 C 1S 0.18952 -0.33451 -0.30701 0.34887 0.29554 26 1PX 0.08808 -0.06594 -0.11076 0.03695 -0.10976 27 1PY 0.06203 -0.08584 -0.00854 0.00932 -0.00962 28 1PZ -0.00001 0.00001 0.00002 0.00000 0.00002 29 8 C 1S 0.18955 -0.33465 0.30687 -0.34885 0.29552 30 1PX 0.08809 -0.06598 0.11073 -0.03694 -0.10977 31 1PY -0.06204 0.08585 -0.00851 0.00931 0.00963 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 9 H 1S 0.10973 0.03185 0.17484 0.11644 -0.08730 34 10 H 1S 0.09872 0.14312 0.06987 0.14221 0.19345 35 11 H 1S 0.09871 0.14314 -0.06982 -0.14222 0.19345 36 12 H 1S 0.10972 0.03191 -0.17483 -0.11644 -0.08730 37 13 H 1S 0.06309 -0.11397 -0.13962 0.15524 0.14322 38 14 H 1S 0.06311 -0.11403 0.13957 -0.15523 0.14322 39 15 H 1S 0.06831 -0.14968 0.09078 -0.13842 0.19990 40 16 H 1S 0.06829 -0.14963 -0.09084 0.13843 0.19990 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60221 -0.58933 1 1 C 1S -0.22573 0.19671 0.09983 -0.02535 0.21253 2 1PX 0.03479 0.16371 -0.13662 -0.17005 -0.14839 3 1PY -0.30886 -0.11171 -0.08508 0.25911 -0.08049 4 1PZ -0.00002 -0.00005 0.00001 0.00003 0.00005 5 2 C 1S -0.22572 -0.19671 0.09983 -0.02534 -0.21252 6 1PX 0.03481 -0.16372 -0.13661 -0.17006 0.14838 7 1PY 0.30887 -0.11170 0.08508 -0.25910 -0.08050 8 1PZ 0.00001 -0.00001 0.00002 0.00001 0.00001 9 3 C 1S 0.27467 -0.14274 0.00850 0.07177 0.17403 10 1PX 0.03765 0.28509 -0.06660 0.28399 -0.02427 11 1PY 0.20852 -0.01811 0.28322 0.09936 0.22001 12 1PZ 0.00002 -0.00003 0.00003 -0.00001 0.00004 13 4 C 1S -0.09115 0.23900 0.02955 -0.02954 -0.18603 14 1PX -0.10720 0.08586 0.35385 -0.11235 -0.14402 15 1PY 0.20441 0.14437 0.13959 0.30646 -0.08103 16 1PZ 0.00003 0.00001 -0.00002 0.00005 0.00001 17 5 C 1S -0.09114 -0.23901 0.02954 -0.02954 0.18603 18 1PX -0.10721 -0.08585 0.35384 -0.11235 0.14403 19 1PY -0.20441 0.14436 -0.13961 -0.30646 -0.08104 20 1PZ -0.00001 0.00003 -0.00006 -0.00002 -0.00002 21 6 C 1S 0.27467 0.14275 0.00850 0.07177 -0.17402 22 1PX 0.03765 -0.28508 -0.06662 0.28399 0.02428 23 1PY -0.20851 -0.01811 -0.28322 -0.09938 0.22000 24 1PZ -0.00002 0.00004 -0.00002 -0.00006 0.00003 25 7 C 1S 0.17156 -0.25638 -0.08905 -0.03319 -0.03287 26 1PX -0.05837 0.21609 0.26021 -0.18571 0.26358 27 1PY -0.17950 0.06772 0.09445 0.29039 0.24922 28 1PZ 0.00001 -0.00005 -0.00006 0.00004 -0.00004 29 8 C 1S 0.17155 0.25638 -0.08906 -0.03319 0.03287 30 1PX -0.05835 -0.21609 0.26022 -0.18572 -0.26358 31 1PY 0.17951 0.06773 -0.09446 -0.29040 0.24922 32 1PZ 0.00001 0.00000 -0.00001 0.00000 0.00003 33 9 H 1S 0.25025 -0.07863 0.18663 0.09018 0.24466 34 10 H 1S -0.04311 0.19636 0.26435 0.01021 -0.20804 35 11 H 1S -0.04311 -0.19636 0.26434 0.01021 0.20805 36 12 H 1S 0.25025 0.07865 0.18663 0.09019 -0.24465 37 13 H 1S 0.18709 -0.16680 -0.10409 -0.19944 -0.19281 38 14 H 1S 0.18709 0.16680 -0.10410 -0.19946 0.19281 39 15 H 1S 0.07728 0.21247 -0.18367 0.17966 0.11029 40 16 H 1S 0.07729 -0.21246 -0.18366 0.17966 -0.11028 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52045 -0.50333 -0.48949 -0.48381 1 1 C 1S 0.04421 -0.05558 0.00974 -0.00002 0.06539 2 1PX 0.17423 -0.31507 -0.15112 0.00007 -0.01676 3 1PY 0.01938 -0.23684 0.04275 -0.00002 0.17646 4 1PZ -0.00001 0.00004 0.00013 0.41187 0.00002 5 2 C 1S -0.04421 -0.05559 -0.00974 0.00002 0.06538 6 1PX -0.17421 -0.31507 0.15111 0.00001 -0.01675 7 1PY 0.01937 0.23685 0.04276 -0.00002 -0.17646 8 1PZ 0.00003 0.00001 0.00009 0.41189 -0.00001 9 3 C 1S -0.06599 -0.02590 -0.07050 0.00001 -0.07026 10 1PX -0.03287 0.20805 -0.10472 0.00003 0.19898 11 1PY 0.45480 -0.05472 -0.10543 -0.00005 -0.16513 12 1PZ 0.00007 -0.00004 0.00006 0.36468 -0.00004 13 4 C 1S -0.02981 0.05117 0.06318 0.00000 -0.01585 14 1PX 0.30930 -0.28031 0.13723 0.00002 -0.01292 15 1PY 0.02598 -0.07375 0.01608 -0.00004 0.39487 16 1PZ -0.00001 0.00001 0.00005 0.35649 0.00004 17 5 C 1S 0.02981 0.05118 -0.06318 0.00000 -0.01585 18 1PX -0.30929 -0.28031 -0.13724 0.00005 -0.01294 19 1PY 0.02599 0.07376 0.01609 -0.00004 -0.39487 20 1PZ 0.00006 0.00004 0.00008 0.35648 -0.00004 21 6 C 1S 0.06599 -0.02590 0.07050 -0.00001 -0.07025 22 1PX 0.03288 0.20805 0.10473 0.00006 0.19899 23 1PY 0.45480 0.05474 -0.10543 -0.00005 0.16512 24 1PZ 0.00006 -0.00002 0.00004 0.36467 -0.00001 25 7 C 1S 0.02311 0.02343 0.03967 -0.00002 0.02882 26 1PX -0.14705 0.33691 -0.17547 0.00013 0.13740 27 1PY -0.02968 0.12026 0.45640 -0.00011 -0.29346 28 1PZ 0.00005 -0.00008 0.00011 0.26510 -0.00003 29 8 C 1S -0.02311 0.02343 -0.03967 0.00001 0.02881 30 1PX 0.14703 0.33689 0.17550 -0.00005 0.13741 31 1PY -0.02968 -0.12029 0.45636 -0.00012 0.29348 32 1PZ 0.00001 -0.00002 0.00007 0.26512 0.00000 33 9 H 1S 0.29605 -0.06034 -0.10457 -0.00001 -0.16441 34 10 H 1S 0.19266 -0.18436 0.13442 -0.00001 0.12227 35 11 H 1S -0.19265 -0.18436 -0.13443 0.00000 0.12226 36 12 H 1S -0.29605 -0.06036 0.10457 0.00001 -0.16440 37 13 H 1S 0.02609 -0.08294 -0.30746 0.00007 0.23305 38 14 H 1S -0.02608 -0.08295 0.30744 -0.00007 0.23306 39 15 H 1S -0.09662 -0.18691 -0.24682 0.00007 -0.18450 40 16 H 1S 0.09663 -0.18692 0.24683 -0.00008 -0.18449 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 1 1 C 1S 0.06393 0.02318 0.00000 0.00000 0.00000 2 1PX 0.29201 -0.12193 -0.00008 -0.00005 0.00004 3 1PY -0.01290 0.37178 0.00001 -0.00004 -0.00001 4 1PZ -0.00003 -0.00001 -0.35979 -0.35015 0.23240 5 2 C 1S -0.06393 0.02317 0.00000 0.00000 0.00000 6 1PX -0.29201 -0.12196 0.00000 0.00003 -0.00001 7 1PY -0.01288 -0.37177 0.00001 0.00004 0.00001 8 1PZ 0.00004 0.00004 -0.36066 0.34925 -0.23237 9 3 C 1S -0.02342 -0.02987 0.00001 0.00000 0.00000 10 1PX 0.34208 0.11537 0.00001 0.00002 0.00003 11 1PY 0.04992 0.29125 -0.00003 -0.00009 -0.00004 12 1PZ 0.00001 0.00007 0.22503 0.43046 0.36638 13 4 C 1S -0.02577 0.01979 0.00000 0.00000 0.00000 14 1PX -0.29239 -0.06096 0.00005 0.00003 0.00003 15 1PY 0.00809 -0.28092 -0.00005 0.00000 -0.00004 16 1PZ 0.00007 0.00000 0.44444 0.26191 0.32264 17 5 C 1S 0.02577 0.01979 0.00000 0.00000 0.00000 18 1PX 0.29239 -0.06094 0.00005 -0.00003 -0.00004 19 1PY 0.00805 0.28092 -0.00005 0.00000 0.00004 20 1PZ 0.00000 0.00001 0.44506 -0.26084 -0.32265 21 6 C 1S 0.02341 -0.02987 -0.00001 0.00001 0.00000 22 1PX -0.34208 0.11534 0.00004 -0.00008 -0.00005 23 1PY 0.04995 -0.29126 -0.00003 0.00009 0.00003 24 1PZ 0.00009 -0.00010 0.22607 -0.42992 -0.36639 25 7 C 1S -0.03691 -0.02482 0.00001 0.00001 0.00000 26 1PX -0.30503 0.02256 -0.00008 -0.00007 0.00010 27 1PY 0.06934 -0.20298 0.00002 0.00002 0.00000 28 1PZ 0.00010 -0.00005 -0.34822 -0.35303 0.45571 29 8 C 1S 0.03691 -0.02482 0.00000 0.00000 0.00001 30 1PX 0.30503 0.02259 -0.00001 0.00002 -0.00001 31 1PY 0.06932 0.20299 0.00002 -0.00002 0.00001 32 1PZ 0.00002 0.00004 -0.34909 0.35217 -0.45569 33 9 H 1S 0.02505 0.24150 0.00000 -0.00003 0.00000 34 10 H 1S -0.23255 -0.14931 0.00000 0.00002 0.00000 35 11 H 1S 0.23255 -0.14931 0.00000 0.00002 0.00000 36 12 H 1S -0.02507 0.24150 0.00000 -0.00003 0.00000 37 13 H 1S -0.07537 0.16742 -0.00001 -0.00001 0.00000 38 14 H 1S 0.07537 0.16743 0.00001 -0.00001 0.00000 39 15 H 1S -0.21117 -0.11554 0.00000 0.00001 0.00000 40 16 H 1S 0.21117 -0.11553 0.00000 0.00001 0.00000 21 22 23 24 25 V V V V V 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0.00000 1.11881 28 1PZ 0.00000 0.00000 1.04766 29 8 C 1S 0.00000 0.00000 0.00000 1.12371 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 1PY 1.11881 32 1PZ 0.00000 1.04766 33 9 H 1S 0.00000 0.00000 0.84927 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 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 0.84927 37 13 H 1S 0.00000 0.84360 38 14 H 1S 0.00000 0.00000 0.84360 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84179 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94794 3 1PY 0.94900 4 1PZ 0.95140 5 2 C 1S 1.08952 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95140 9 3 C 1S 1.11380 10 1PX 0.97901 11 1PY 1.07028 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04555 15 1PY 0.99087 16 1PZ 0.99460 17 5 C 1S 1.10713 18 1PX 1.04555 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.11380 22 1PX 0.97901 23 1PY 1.07028 24 1PZ 1.00633 25 7 C 1S 1.12372 26 1PX 1.07582 27 1PY 1.11881 28 1PZ 1.04766 29 8 C 1S 1.12371 30 1PX 1.07584 31 1PY 1.11881 32 1PZ 1.04766 33 9 H 1S 0.84927 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84927 37 13 H 1S 0.84360 38 14 H 1S 0.84360 39 15 H 1S 0.84179 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937874 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138152 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169425 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.366020 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849266 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843598 0.000000 0.000000 0.000000 14 H 0.000000 0.843596 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.841794 Mulliken charges: 1 1 C 0.062126 2 C 0.062126 3 C -0.169424 4 C -0.138153 5 C -0.138152 6 C -0.169425 7 C -0.366020 8 C -0.366024 9 H 0.150735 10 H 0.146128 11 H 0.146128 12 H 0.150734 13 H 0.156402 14 H 0.156404 15 H 0.158209 16 H 0.158206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062126 2 C 0.062126 3 C -0.018690 4 C 0.007976 5 C 0.007976 6 C -0.018690 7 C -0.051411 8 C -0.051412 APT charges: 1 1 C 0.072250 2 C 0.072260 3 C -0.193734 4 C -0.153130 5 C -0.153132 6 C -0.193733 7 C -0.463342 8 C -0.463347 9 H 0.172889 10 H 0.178361 11 H 0.178362 12 H 0.172887 13 H 0.221132 14 H 0.221133 15 H 0.165548 16 H 0.165549 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072250 2 C 0.072260 3 C -0.020845 4 C 0.025231 5 C 0.025229 6 C -0.020845 7 C -0.076661 8 C -0.076666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866681839460D+02 E-N=-3.231330818504D+02 KE=-2.480835283863D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086341 -1.081341 2 O -1.009430 -1.000139 3 O -0.986912 -0.982701 4 O -0.899566 -0.888593 5 O -0.832937 -0.832211 6 O -0.764132 -0.752329 7 O -0.716567 -0.712471 8 O -0.625628 -0.604293 9 O -0.602206 -0.556588 10 O -0.589334 -0.589831 11 O -0.524628 -0.505929 12 O -0.520454 -0.476451 13 O -0.503333 -0.506242 14 O -0.489493 -0.472690 15 O -0.483806 -0.468012 16 O -0.445079 -0.422617 17 O -0.423344 -0.419224 18 O -0.396359 -0.399903 19 O -0.394922 -0.395016 20 O -0.315704 -0.337597 21 V -0.025020 -0.291014 22 V 0.042003 -0.252203 23 V 0.042295 -0.247876 24 V 0.098305 -0.215643 25 V 0.143746 -0.196686 26 V 0.146437 -0.192306 27 V 0.157607 -0.207693 28 V 0.171053 -0.177238 29 V 0.192487 -0.180389 30 V 0.200491 -0.188877 31 V 0.201360 -0.206631 32 V 0.214881 -0.188865 33 V 0.217911 -0.200707 34 V 0.220574 -0.217462 35 V 0.222267 -0.214150 36 V 0.225202 -0.215833 37 V 0.227154 -0.182124 38 V 0.230285 -0.198172 39 V 0.231221 -0.221341 40 V 0.242847 -0.220055 Total kinetic energy from orbitals=-2.480835283863D+01 Exact polarizability: 107.316 0.002 101.898 -0.011 0.001 13.023 Approx polarizability: 84.765 0.001 65.479 -0.009 0.001 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 --- -3.2584 -2.9369 -1.9901 -0.0031 0.1208 0.1604 Low frequencies --- 3.9968 194.3043 337.0997 Diagonal vibrational polarizability: 2.6907189 2.6605845 10.8018937 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 -- 3.8186 194.3043 337.0997 Red. masses -- 3.1294 3.1731 2.5155 Frc consts -- 0.0000 0.0706 0.1684 IR Inten -- 0.0000 0.8165 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 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 0.25 0.00 0.00 -0.22 -0.36 0.24 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 -- 386.2607 410.8794 419.8101 Red. masses -- 2.0943 2.2751 2.9200 Frc consts -- 0.1841 0.2263 0.3032 IR Inten -- 0.0000 9.3265 2.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 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 0.13 0.00 0.00 -0.47 0.47 -0.05 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 -- 473.5131 553.9500 576.4143 Red. masses -- 4.7304 6.8551 1.0732 Frc consts -- 0.6249 1.2394 0.2101 IR Inten -- 0.4051 0.8632 12.3108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 13 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 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 -- 594.9506 707.7039 805.4808 Red. masses -- 1.1188 2.6655 1.2632 Frc consts -- 0.2333 0.7866 0.4829 IR Inten -- 0.0000 0.0000 73.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 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 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 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 -- 817.5988 836.6494 895.7382 Red. masses -- 5.9975 3.4504 1.5250 Frc consts -- 2.3621 1.4230 0.7209 IR Inten -- 1.9306 0.7515 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 6 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 7 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 8 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 9 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 10 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 11 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 12 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 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 -- 951.4770 954.1745 958.8825 Red. masses -- 1.5682 1.5647 1.4495 Frc consts -- 0.8365 0.8393 0.7852 IR Inten -- 5.9356 2.6791 0.0349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 2 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 8 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 9 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 11 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 12 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 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 -- 983.7645 1029.2003 1036.7883 Red. masses -- 1.6671 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0001 187.9447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 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 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 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 -- 1099.1500 1163.6367 1194.5748 Red. masses -- 1.8777 1.4190 1.0639 Frc consts -- 1.3366 1.1320 0.8945 IR Inten -- 3.3514 16.1357 3.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 4 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 8 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 9 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 11 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 12 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 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 -- 1268.0321 1314.9834 1330.1090 Red. masses -- 1.3563 1.2499 1.1721 Frc consts -- 1.2849 1.2735 1.2217 IR Inten -- 0.0115 7.4074 33.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 3 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 4 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 5 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 6 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 7 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 8 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 11 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 12 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 13 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 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 -- 1354.6588 1378.1263 1414.9387 Red. masses -- 1.5159 1.7727 6.0094 Frc consts -- 1.6390 1.9836 7.0885 IR Inten -- 2.0657 4.0906 23.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 4 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 7 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 8 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 13 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 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 -- 1715.8366 1748.6687 1748.7952 Red. masses -- 10.1097 9.6701 9.5261 Frc consts -- 17.5364 17.4220 17.1650 IR Inten -- 0.3041 1.2420 0.9917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.47 0.36 0.00 -0.11 -0.02 0.00 2 6 -0.14 0.08 0.00 0.16 -0.18 0.00 0.45 -0.31 0.00 3 6 0.40 -0.18 0.00 -0.04 -0.01 0.00 0.23 -0.13 0.00 4 6 -0.31 0.30 0.00 0.02 0.02 0.00 -0.27 0.18 0.00 5 6 -0.31 -0.30 0.00 -0.22 -0.16 0.00 0.17 0.08 0.00 6 6 0.40 0.18 0.00 0.17 0.11 0.00 -0.16 -0.06 0.00 7 6 0.07 0.06 0.00 -0.41 -0.26 0.00 0.10 0.05 0.00 8 6 0.07 -0.06 0.00 -0.14 0.10 0.00 -0.39 0.25 0.00 9 1 -0.04 -0.16 0.00 0.08 -0.01 0.00 0.08 -0.13 0.00 10 1 -0.22 0.05 0.00 -0.05 0.09 0.00 -0.08 -0.17 0.00 11 1 -0.22 -0.05 0.00 -0.09 0.09 0.00 0.00 -0.17 0.00 12 1 -0.04 0.16 0.00 0.12 0.12 0.00 0.02 -0.06 0.00 13 1 0.01 0.06 0.00 0.00 -0.25 0.00 -0.04 0.06 0.00 14 1 0.01 -0.06 0.00 -0.04 0.09 0.00 0.02 0.24 0.00 15 1 0.03 0.01 0.00 -0.08 -0.04 0.00 -0.23 -0.13 0.00 16 1 0.03 -0.01 0.00 -0.24 0.13 0.00 0.06 -0.04 0.00 34 35 36 A A A Frequencies -- 1766.0966 2726.9628 2727.0392 Red. masses -- 9.7958 1.0956 1.0942 Frc consts -- 18.0020 4.8003 4.7942 IR Inten -- 0.0356 42.9157 37.6526 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.19 -0.12 0.00 0.04 -0.06 0.00 0.03 -0.05 0.00 8 6 0.19 -0.12 0.00 0.03 0.05 0.00 -0.04 -0.06 0.00 9 1 -0.10 -0.15 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 10 1 -0.03 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 11 1 0.03 -0.20 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 12 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 13 1 0.02 -0.12 0.00 0.04 0.51 0.00 0.03 0.41 0.00 14 1 -0.02 -0.12 0.00 0.03 -0.41 0.00 -0.04 0.51 0.00 15 1 0.10 0.05 0.00 -0.44 -0.16 0.00 0.54 0.19 0.00 16 1 -0.10 0.04 0.00 -0.54 0.19 0.00 -0.43 0.16 0.00 37 38 39 A A A Frequencies -- 2745.0215 2748.6571 2755.6278 Red. masses -- 1.0700 1.0692 1.0734 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 95.1647 39.7832 99.5320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.45 0.00 10 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.24 0.00 11 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.24 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.45 0.00 13 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 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 -- 2764.4264 2781.9439 2788.7063 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8078 4.8320 IR Inten -- 189.6812 238.9758 115.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 8 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 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 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 11 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 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 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 560.82178 766.063191326.88496 X 1.00000 0.00000 0.00011 Y 0.00000 1.00000 -0.00004 Z -0.00011 0.00004 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 0.06528 Rotational constants (GHZ): 3.21803 2.35586 1.36013 Zero-point vibrational energy 325769.8 (Joules/Mol) 77.86084 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.49 279.56 485.01 555.74 591.16 (Kelvin) 604.01 681.28 797.01 829.33 856.00 1018.23 1158.91 1176.34 1203.75 1288.77 1368.96 1372.84 1379.62 1415.42 1480.79 1491.71 1581.43 1674.21 1718.72 1824.41 1891.97 1913.73 1949.05 1982.81 2035.78 2468.70 2515.94 2516.12 2541.02 3923.49 3923.60 3949.47 3954.70 3964.73 3977.39 4002.59 4012.32 Zero-point correction= 0.124079 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090361 Sum of electronic and zero-point Energies= 0.211370 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.177652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.545 20.305 Vibration 1 0.593 1.987 9.924 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.782 1.427 0.893 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 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.273443D-41 -41.563132 -95.702649 Total V=0 0.322992D+16 15.509192 35.711234 Vib (Bot) 0.242473D-54 -54.615337 -125.756462 Vib (Bot) 1 0.542666D+02 1.734532 3.993909 Vib (Bot) 2 0.102841D+01 0.012165 0.028011 Vib (Bot) 3 0.551838D+00 -0.258188 -0.594501 Vib (Bot) 4 0.466033D+00 -0.331584 -0.763500 Vib (Bot) 5 0.430311D+00 -0.366218 -0.843248 Vib (Bot) 6 0.418320D+00 -0.378491 -0.871509 Vib (Bot) 7 0.355163D+00 -0.449572 -1.035179 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265061 Vib (Bot) 9 0.265311D+00 -0.576245 -1.326853 Vib (Bot) 10 0.252281D+00 -0.598116 -1.377212 Vib (V=0) 0.286409D+03 2.456987 5.657422 Vib (V=0) 1 0.547689D+02 1.738534 4.003122 Vib (V=0) 2 0.164351D+01 0.215773 0.496836 Vib (V=0) 3 0.124466D+01 0.095052 0.218866 Vib (V=0) 4 0.118351D+01 0.073172 0.168485 Vib (V=0) 5 0.115967D+01 0.064335 0.148137 Vib (V=0) 6 0.115191D+01 0.061420 0.141425 Vib (V=0) 7 0.111330D+01 0.046613 0.107331 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106603D+01 0.027769 0.063941 Vib (V=0) 10 0.106004D+01 0.025323 0.058307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270276D+06 5.431808 12.507200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015530 0.000004573 0.000000379 2 6 -0.000039562 0.000032441 0.000000629 3 6 -0.000009044 0.000003939 0.000000075 4 6 0.000017434 0.000027364 -0.000000028 5 6 -0.000017662 0.000026323 -0.000000012 6 6 0.000009380 -0.000000916 0.000000472 7 6 -0.000007150 -0.000019472 -0.000004529 8 6 0.000027391 -0.000052085 -0.000001427 9 1 0.000014548 -0.000011764 0.000000060 10 1 -0.000004844 -0.000002933 -0.000000008 11 1 0.000004793 -0.000003076 -0.000000054 12 1 -0.000014274 -0.000012107 0.000000036 13 1 -0.000007199 0.000003111 0.000001684 14 1 0.000010122 0.000001057 0.000000465 15 1 -0.000001941 0.000000086 0.000000557 16 1 0.000002480 0.000003459 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052085 RMS 0.000014432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062087 RMS 0.000010376 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 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10411 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26237 0.26377 0.26901 0.26946 Eigenvalues --- 0.27530 0.27963 0.28032 0.28087 0.37885 Eigenvalues --- 0.38727 0.39906 0.42613 0.66348 0.71796 Eigenvalues --- 0.75027 0.76612 Angle between quadratic step and forces= 70.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015466 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81093 -0.00001 0.00000 -0.00005 -0.00005 2.81089 R2 2.78433 0.00001 0.00000 0.00002 0.00002 2.78435 R3 2.53899 0.00002 0.00000 0.00003 0.00003 2.53902 R4 2.78433 0.00001 0.00000 0.00003 0.00003 2.78435 R5 2.53893 0.00006 0.00000 0.00009 0.00009 2.53902 R6 2.54497 0.00002 0.00000 0.00002 0.00002 2.54499 R7 2.05981 0.00001 0.00000 0.00006 0.00006 2.05986 R8 2.75551 0.00002 0.00000 0.00006 0.00006 2.75557 R9 2.05735 0.00000 0.00000 -0.00003 -0.00003 2.05732 R10 2.54497 0.00002 0.00000 0.00002 0.00002 2.54499 R11 2.05735 0.00000 0.00000 -0.00003 -0.00003 2.05732 R12 2.05981 0.00001 0.00000 0.00006 0.00006 2.05986 R13 2.03994 0.00001 0.00000 0.00002 0.00002 2.03996 R14 2.04084 0.00000 0.00000 -0.00001 -0.00001 2.04082 R15 2.03993 0.00001 0.00000 0.00003 0.00003 2.03996 R16 2.04083 0.00000 0.00000 -0.00001 -0.00001 2.04082 A1 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 A2 2.14228 0.00000 0.00000 0.00003 0.00003 2.14230 A3 2.09614 0.00000 0.00000 -0.00002 -0.00002 2.09612 A4 2.04478 0.00000 0.00000 -0.00002 -0.00002 2.04476 A5 2.14228 0.00000 0.00000 0.00003 0.00003 2.14230 A6 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A7 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A8 2.03062 -0.00002 0.00000 -0.00013 -0.00013 2.03050 A9 2.12042 0.00001 0.00000 0.00007 0.00007 2.12050 A10 2.10627 -0.00001 0.00000 -0.00004 -0.00004 2.10623 A11 2.12937 0.00001 0.00000 0.00005 0.00005 2.12942 A12 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A13 2.10627 -0.00001 0.00000 -0.00004 -0.00004 2.10623 A14 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A15 2.12937 0.00001 0.00000 0.00005 0.00005 2.12942 A16 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A17 2.03062 -0.00002 0.00000 -0.00013 -0.00013 2.03050 A18 2.12042 0.00001 0.00000 0.00007 0.00007 2.12050 A19 2.15345 0.00000 0.00000 -0.00003 -0.00003 2.15342 A20 2.15870 0.00000 0.00000 -0.00003 -0.00003 2.15867 A21 1.97103 0.00000 0.00000 0.00006 0.00006 1.97110 A22 2.15345 0.00000 0.00000 -0.00002 -0.00002 2.15342 A23 2.15870 0.00000 0.00000 -0.00003 -0.00003 2.15867 A24 1.97104 0.00000 0.00000 0.00006 0.00006 1.97110 D1 -0.00014 0.00000 0.00000 0.00019 0.00019 0.00005 D2 3.14144 0.00000 0.00000 0.00021 0.00021 -3.14154 D3 3.14143 0.00000 0.00000 0.00021 0.00021 -3.14154 D4 -0.00017 0.00000 0.00000 0.00023 0.00023 0.00006 D5 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D6 -3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14156 D7 -3.14148 0.00000 0.00000 -0.00016 -0.00016 3.14155 D8 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D13 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D14 -3.14150 0.00000 0.00000 -0.00013 -0.00013 3.14156 D15 -3.14148 0.00000 0.00000 -0.00016 -0.00016 3.14155 D16 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D26 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D27 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D28 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00001 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.002096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,16) 1.08 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1568 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7435 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1572 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7434 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1626 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3461 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4913 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6804 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0037 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3159 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6804 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3159 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0037 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1626 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3462 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4912 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.3836 -DE/DX = 0.0 ! ! A20 A(1,7,16) 123.6844 -DE/DX = 0.0 ! ! A21 A(13,7,16) 112.932 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.3834 -DE/DX = 0.0 ! ! A23 A(2,8,15) 123.6843 -DE/DX = 0.0 ! ! A24 A(14,8,15) 112.9323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0082 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0089 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0091 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0099 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0057 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0052 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0066 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0061 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -179.9981 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -0.002 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 0.001 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) -180.003 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0059 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 180.0054 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0066 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0061 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -180.0006 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 0.0003 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -0.0013 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -180.0004 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -180.0006 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0025 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -180.0024 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -180.0025 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0024 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 180.0002 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -180.0004 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C8H8|EM2815|12-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.1143885607,-0.3551293811,-0.0000196478|C,-1.6 269061097,-0.355137976,-0.0000626135|C,-0.9543876545,0.9558282144,-0.0 000292502|C,-1.6415488862,2.1140666423,0.0001551817|C,-3.0997004412,2. 1140794984,0.0003193455|C,-3.7868829486,0.9558527525,0.0002397547|C,-3 .8411070921,-1.4852076856,-0.0002241751|C,-0.900219986,-1.4851996998,- 0.0001147817|H,0.1355049702,0.940392073,-0.0001537208|H,-1.1419379898, 3.0813657941,0.0001883728|H,-3.5992938401,3.0813877787,0.0005050345|H, -4.8767760853,0.9404382578,0.0003567937|H,-4.9205270987,-1.4972614892, -0.0002259536|H,0.1791979347,-1.4972643739,-0.0001551609|H,-1.33210977 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... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 17:07:32 2018.