Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8924. 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 19-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylen e_NEW_pm6_eo1013.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.63259 0.52716 0. C -3.23743 0.52716 0. C -2.53989 1.73491 0. C -3.23754 2.94342 -0.0012 C -4.63237 2.94334 -0.00168 C -5.32997 1.73513 -0.00068 H -5.18235 -0.42516 0.00045 H -2.68734 3.89556 -0.00126 H -5.18249 3.89562 -0.00263 H -6.42957 1.73532 -0.00086 C -0.99989 1.73502 0.00089 C -2.46788 -0.80678 0.00184 H -1.39788 -0.80714 0.00184 H -3.00319 -1.73325 0.00312 H -0.46435 1.61905 -0.91816 H -0.46543 1.85107 0.92055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,12) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,15) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,15) 120.0 estimate D2E/DX2 ! ! A20 A(3,11,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A22 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,12,13) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,12,13) -0.0791 estimate D2E/DX2 ! ! D16 D(3,2,12,14) 179.9209 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D19 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D20 D(11,3,4,8) -0.0151 estimate D2E/DX2 ! ! D21 D(2,3,11,15) 82.8273 estimate D2E/DX2 ! ! D22 D(2,3,11,16) -97.1727 estimate D2E/DX2 ! ! D23 D(4,3,11,15) -97.154 estimate D2E/DX2 ! ! D24 D(4,3,11,16) 82.846 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 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 -4.632588 0.527157 0.000000 2 6 0 -3.237428 0.527157 0.000000 3 6 0 -2.539890 1.734908 0.000000 4 6 0 -3.237544 2.943417 -0.001199 5 6 0 -4.632369 2.943339 -0.001678 6 6 0 -5.329970 1.735133 -0.000682 7 1 0 -5.182347 -0.425160 0.000450 8 1 0 -2.687344 3.895560 -0.001258 9 1 0 -5.182491 3.895620 -0.002631 10 1 0 -6.429574 1.735316 -0.000862 11 6 0 -0.999890 1.735020 0.000888 12 6 0 -2.467876 -0.806780 0.001842 13 1 0 -1.397876 -0.807139 0.001842 14 1 0 -3.003186 -1.733246 0.003121 15 1 0 -0.464352 1.619051 -0.918161 16 1 0 -0.465429 1.851066 0.920553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.828241 2.542737 1.540000 2.543093 3.828178 12 C 2.542709 1.540000 2.542708 3.828364 4.329946 13 H 3.499101 2.272510 2.786790 4.177446 4.952579 14 H 2.786464 2.272510 3.498963 4.682533 4.952242 15 H 4.405615 3.118526 2.272510 3.207079 4.468338 16 H 4.468262 3.206888 2.272510 3.118891 4.405333 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 4.330080 4.707369 2.741430 4.707691 5.429684 12 C 3.827912 2.741166 4.707459 5.429707 4.707155 13 H 4.682362 3.803700 4.876280 6.036495 5.637559 14 H 4.176552 2.541621 5.637662 6.036020 4.875558 15 H 4.952725 5.223229 3.311328 5.318063 6.036458 16 H 4.952361 5.317623 3.156992 5.223327 6.036011 11 12 13 14 15 11 C 0.000000 12 C 2.935256 0.000000 13 H 2.573123 1.070000 0.000000 14 H 4.005255 1.070000 1.853294 0.000000 15 H 1.070000 3.277982 2.757584 4.304921 0.000000 16 H 1.070000 3.452241 2.963029 4.486557 1.853294 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 -0.706079 1.383033 -0.002303 2 6 0 0.513937 0.706253 -0.001299 3 6 0 0.538038 -0.688249 0.001072 4 6 0 -0.658273 -1.406616 0.003639 5 6 0 -1.877958 -0.729928 0.003114 6 6 0 -1.901893 0.665000 -0.000254 7 1 0 -0.724861 2.482481 -0.004623 8 1 0 -0.639021 -2.506125 0.005568 9 1 0 -2.820963 -1.295800 0.005145 10 1 0 -2.863545 1.198249 -0.000865 11 6 0 1.884656 -1.435390 0.001293 12 6 0 1.833964 1.499422 -0.004651 13 1 0 2.769814 0.980688 -0.003882 14 1 0 1.815276 2.569254 -0.007749 15 1 0 2.409331 -1.592201 0.920546 16 1 0 2.295618 -1.797696 -0.917806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3121541 2.2201101 1.3411940 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.334295181658 2.613554135553 -0.004352812906 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 0.971200464407 1.334624142363 -0.002454863105 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 1.016743764905 -1.300602360518 0.002026175123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.243956038047 -2.658118268203 0.006877215156 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 -3.548826486450 -1.379364930805 0.005884670467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.594057027671 1.256668003425 -0.000479948620 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.369788635645 4.691208694262 -0.008736162972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.207574418777 -4.735890811645 0.010521774438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.330848338526 -2.448707858336 0.009722188387 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.411315421912 2.264362776172 -0.001635144117 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 C11 Shell 11 SP 6 bf 29 - 32 3.561483531727 -2.712493560506 0.002443680058 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 C12 Shell 12 SP 6 bf 33 - 36 3.465689873708 2.833497007539 -0.008789209720 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.234189171169 1.853231595024 -0.007335577835 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 3.430374774277 4.855187071430 -0.014643960867 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 4.552975960658 -3.008822960040 1.739580349172 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 4.338089503226 -3.397153519955 -1.734402904917 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 185.6202610179 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) = 0.206645724468 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0084 ********************************************************************** 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 -- -1.09806 -0.97529 -0.96216 -0.85656 -0.83888 Alpha occ. eigenvalues -- -0.76659 -0.72582 -0.62212 -0.57915 -0.56301 Alpha occ. eigenvalues -- -0.54151 -0.51834 -0.50876 -0.50343 -0.47702 Alpha occ. eigenvalues -- -0.44257 -0.43716 -0.37366 -0.35501 -0.26169 Alpha virt. eigenvalues -- -0.07195 0.01686 0.02543 0.09800 0.13782 Alpha virt. eigenvalues -- 0.14910 0.17200 0.17725 0.18222 0.18639 Alpha virt. eigenvalues -- 0.19051 0.20557 0.21336 0.22156 0.22408 Alpha virt. eigenvalues -- 0.22644 0.23001 0.23222 0.23312 0.23734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09806 -0.97529 -0.96216 -0.85656 -0.83888 1 1 C 1S 0.36750 -0.00513 0.45360 -0.18192 -0.16904 2 1PX 0.00517 0.20855 0.00709 0.18029 -0.13605 3 1PY -0.14252 0.01939 -0.00489 0.01711 0.01766 4 1PZ 0.00057 0.00027 0.00009 -0.00008 -0.00002 5 2 C 1S 0.37501 0.39979 0.22847 0.14463 -0.10922 6 1PX -0.11602 0.11543 -0.08520 0.15657 0.23282 7 1PY -0.07183 -0.05483 0.20377 0.13562 0.03200 8 1PZ 0.00051 0.00049 -0.00042 -0.00105 0.00000 9 3 C 1S 0.37099 0.35214 -0.30248 -0.18476 -0.06614 10 1PX -0.11831 0.11930 0.06128 -0.11425 0.25861 11 1PY 0.07075 0.09341 0.18236 0.10475 -0.05448 12 1PZ 0.00015 0.00090 0.00106 0.00010 0.00065 13 4 C 1S 0.36236 -0.07455 -0.44701 0.15317 -0.19739 14 1PX -0.00100 0.20148 -0.04148 -0.20950 -0.08749 15 1PY 0.14313 -0.01244 -0.01049 -0.00265 -0.02097 16 1PZ -0.00019 -0.00026 0.00020 0.00073 0.00019 17 5 C 1S 0.36346 -0.38774 -0.18086 0.26212 0.22834 18 1PX 0.12102 0.01499 -0.10192 0.02741 -0.17030 19 1PY 0.07324 -0.07593 0.15600 -0.14955 0.13600 20 1PZ 0.00002 0.00028 -0.00080 0.00019 -0.00114 21 6 C 1S 0.36440 -0.35739 0.23922 -0.20317 0.27907 22 1PX 0.12457 0.02624 0.09121 -0.05474 -0.15945 23 1PY -0.06811 0.09862 0.14750 -0.17266 -0.10654 24 1PZ 0.00030 -0.00029 -0.00033 0.00037 0.00022 25 7 H 1S 0.10382 0.00790 0.20310 -0.07076 -0.06068 26 8 H 1S 0.10090 -0.02408 -0.19696 0.06695 -0.07441 27 9 H 1S 0.10218 -0.16176 -0.07830 0.14615 0.14609 28 10 H 1S 0.10244 -0.14868 0.10404 -0.10970 0.17513 29 11 C 1S 0.08796 0.26323 -0.21256 -0.38886 0.42843 30 1PX -0.05884 -0.06603 0.07928 0.02678 0.06034 31 1PY 0.03422 0.06658 -0.00982 0.00879 -0.00079 32 1PZ 0.00010 0.00150 0.00120 0.00155 0.00291 33 12 C 1S 0.09434 0.31322 0.17223 0.46646 0.34697 34 1PX -0.05869 -0.07274 -0.07107 -0.01584 0.07755 35 1PY -0.03581 -0.07239 0.01093 0.02035 -0.00643 36 1PZ -0.00051 0.00004 -0.00088 -0.00454 0.00303 37 13 H 1S 0.03372 0.14242 0.04662 0.20524 0.21652 38 14 H 1S 0.03312 0.11738 0.09164 0.23716 0.16487 39 15 H 1S 0.02969 0.10852 -0.08222 -0.18114 0.22829 40 16 H 1S 0.02938 0.10358 -0.08705 -0.18577 0.22091 6 7 8 9 10 O O O O O Eigenvalues -- -0.76659 -0.72582 -0.62212 -0.57915 -0.56301 1 1 C 1S -0.30833 0.10805 -0.03112 -0.04846 0.16902 2 1PX 0.04402 0.30424 -0.04449 0.34039 -0.07278 3 1PY -0.20358 0.00170 -0.29337 -0.00043 0.31680 4 1PZ 0.00227 0.00022 -0.00049 -0.01009 0.00157 5 2 C 1S 0.21740 0.21038 -0.12613 0.00050 -0.22620 6 1PX 0.06665 -0.13449 -0.17560 -0.17306 -0.07659 7 1PY -0.30695 0.13655 -0.02732 0.28373 -0.13928 8 1PZ 0.00190 0.00154 -0.00028 -0.01501 0.00193 9 3 C 1S 0.19550 -0.20597 -0.12377 0.05489 0.23073 10 1PX 0.04968 0.13450 -0.17089 -0.15617 0.08605 11 1PY 0.32049 0.13244 0.02069 -0.30124 -0.07908 12 1PZ 0.00461 0.00355 -0.00177 -0.02861 0.00211 13 4 C 1S -0.31520 -0.11464 -0.03369 -0.03053 -0.17293 14 1PX 0.02811 -0.29789 -0.05692 0.35398 0.03145 15 1PY 0.19804 -0.00681 0.29275 0.06266 0.31173 16 1PZ 0.00047 0.00119 -0.00104 -0.01444 0.00030 17 5 C 1S 0.08837 0.26258 -0.02930 0.00938 0.18838 18 1PX -0.12954 -0.06936 0.34147 -0.18210 -0.14309 19 1PY 0.20298 -0.17167 0.18438 0.29807 -0.10740 20 1PZ -0.00078 -0.00157 -0.00149 -0.00414 0.00267 21 6 C 1S 0.08693 -0.25912 -0.03253 0.00923 -0.19133 22 1PX -0.11979 0.06713 0.35005 -0.19755 0.14733 23 1PY -0.20877 -0.17604 -0.17480 -0.30103 -0.06671 24 1PZ 0.00082 0.00003 -0.00013 -0.00425 0.00123 25 7 H 1S -0.26075 0.04566 -0.20525 -0.02184 0.31204 26 8 H 1S -0.25748 -0.05093 -0.20715 -0.05192 -0.30570 27 9 H 1S 0.04235 0.20885 -0.27044 0.00658 0.22320 28 10 H 1S 0.04006 -0.20488 -0.27363 0.02283 -0.21283 29 11 C 1S -0.19051 0.26726 0.08736 0.01594 -0.01465 30 1PX -0.06272 0.17161 0.20335 -0.08565 -0.22019 31 1PY 0.10166 -0.06810 -0.11357 -0.08936 0.13314 32 1PZ 0.00493 0.00228 0.00106 -0.07385 0.01115 33 12 C 1S -0.16718 -0.25275 0.09146 0.00326 0.00143 34 1PX -0.05095 -0.17899 0.20623 -0.19157 0.23279 35 1PY -0.13631 -0.05880 0.12715 0.32534 0.14078 36 1PZ -0.00433 0.00645 0.00085 -0.00015 -0.00127 37 13 H 1S -0.07534 -0.19348 0.12714 -0.21779 0.09247 38 14 H 1S -0.16433 -0.16054 0.12366 0.22253 0.10376 39 15 H 1S -0.11889 0.19023 0.12222 -0.05601 -0.08766 40 16 H 1S -0.13160 0.18518 0.12029 0.04908 -0.10296 11 12 13 14 15 O O O O O Eigenvalues -- -0.54151 -0.51834 -0.50876 -0.50343 -0.47702 1 1 C 1S -0.00711 -0.10055 -0.02673 -0.04804 -0.00069 2 1PX 0.04121 -0.02073 0.04348 -0.22295 -0.01651 3 1PY 0.00755 0.38636 -0.10792 -0.14417 0.00033 4 1PZ 0.12477 -0.00354 0.00324 0.00398 0.40800 5 2 C 1S -0.00449 0.01357 0.02657 -0.00479 0.00648 6 1PX -0.02447 0.25350 -0.29167 0.12482 0.01844 7 1PY 0.02943 0.00790 -0.25446 -0.06487 -0.00294 8 1PZ 0.19964 -0.00470 0.00248 0.00620 0.36554 9 3 C 1S 0.00268 -0.00092 0.03304 0.05377 -0.00279 10 1PX -0.02249 -0.18243 -0.24410 0.28654 -0.00717 11 1PY -0.02978 0.08734 0.24804 0.05755 -0.00016 12 1PZ 0.31593 -0.00924 0.00165 0.00676 0.24580 13 4 C 1S 0.00998 0.07933 -0.01017 -0.03648 -0.00665 14 1PX 0.03683 -0.11741 0.02459 -0.22029 -0.00368 15 1PY -0.00041 0.40975 0.03755 -0.06355 0.01132 16 1PZ 0.18889 -0.00649 0.00110 0.00360 0.33098 17 5 C 1S -0.00618 0.00766 -0.05897 0.01264 0.00268 18 1PX -0.00798 0.33504 -0.20331 0.12490 -0.00093 19 1PY 0.03730 -0.01423 -0.30082 -0.11290 -0.00922 20 1PZ 0.12737 -0.00585 0.00381 -0.00136 0.38458 21 6 C 1S 0.00403 -0.00118 -0.03932 0.04262 -0.00122 22 1PX -0.03326 -0.27263 -0.21707 0.19682 0.01252 23 1PY -0.03117 0.07896 0.29847 0.11712 0.01061 24 1PZ 0.10542 -0.00419 0.00201 0.00114 0.41832 25 7 H 1S 0.00222 0.23085 -0.08840 -0.12063 -0.00060 26 8 H 1S 0.00557 -0.25689 -0.03159 0.02278 -0.01055 27 9 H 1S -0.01185 -0.20422 0.21531 -0.03003 0.00741 28 10 H 1S 0.01213 0.20483 0.22963 -0.06387 -0.00543 29 11 C 1S 0.00157 0.01097 -0.00264 0.03738 -0.00176 30 1PX 0.03069 0.18151 0.26558 -0.19771 -0.03980 31 1PY 0.04774 -0.08571 -0.13931 0.12243 -0.08589 32 1PZ 0.66409 -0.00825 -0.01103 -0.00894 -0.29761 33 12 C 1S -0.00526 -0.00455 -0.01402 0.00270 0.00756 34 1PX -0.02275 -0.26377 0.19716 -0.35398 -0.00239 35 1PY 0.04927 0.00281 0.34473 0.45443 -0.02515 36 1PZ 0.07810 -0.00028 -0.00510 0.00815 0.15596 37 13 H 1S -0.03017 -0.16935 -0.00323 -0.38690 0.00838 38 14 H 1S 0.03211 0.00916 0.24262 0.34084 -0.01500 39 15 H 1S 0.39979 0.07263 0.10078 -0.07239 -0.20211 40 16 H 1S -0.39573 0.08027 0.11350 -0.06082 0.20467 16 17 18 19 20 O O O O O Eigenvalues -- -0.44257 -0.43716 -0.37366 -0.35501 -0.26169 1 1 C 1S 0.00306 -0.00490 -0.00064 0.00181 0.00701 2 1PX 0.25226 -0.24194 -0.00476 0.00441 0.00920 3 1PY 0.21061 0.24419 -0.00057 -0.00947 -0.01467 4 1PZ 0.02211 0.00225 0.30369 0.41702 -0.23121 5 2 C 1S -0.01266 0.00199 -0.00112 -0.01286 -0.05095 6 1PX -0.23778 0.22221 0.00210 -0.00297 -0.00747 7 1PY -0.21300 -0.27284 0.00486 0.02494 0.07772 8 1PZ 0.01505 -0.00352 0.52659 -0.19608 0.06303 9 3 C 1S 0.00208 -0.00161 0.00229 -0.00072 0.00264 10 1PX 0.25336 -0.20046 -0.01252 -0.00019 -0.01305 11 1PY 0.22433 0.27214 -0.00210 -0.00893 -0.00167 12 1PZ -0.00042 -0.00187 0.04432 -0.50020 -0.25809 13 4 C 1S 0.01486 0.00716 -0.00088 0.01450 0.05224 14 1PX -0.24952 0.20419 0.00678 0.02121 0.07254 15 1PY -0.23450 -0.24753 -0.00057 0.00723 0.02686 16 1PZ 0.00399 -0.00108 -0.44570 -0.38253 0.13974 17 5 C 1S -0.01515 0.00071 -0.00001 -0.00263 -0.01120 18 1PX 0.24158 -0.20955 -0.00728 -0.00710 -0.02522 19 1PY 0.22853 0.24548 -0.00289 -0.00165 0.00620 20 1PZ 0.00053 -0.00009 -0.51384 0.09362 0.23993 21 6 C 1S 0.00950 -0.00760 -0.00026 0.00073 0.00072 22 1PX -0.24355 0.21312 0.00315 0.00233 0.00417 23 1PY -0.23508 -0.23599 0.00120 0.00414 0.00362 24 1PZ 0.01604 0.00073 -0.12718 0.54031 -0.09428 25 7 H 1S 0.17961 0.21012 -0.00147 -0.00797 -0.01627 26 8 H 1S 0.19717 0.21704 -0.00090 -0.00106 0.00213 27 9 H 1S -0.28417 0.04587 0.00444 0.00622 0.01767 28 10 H 1S 0.08923 -0.26141 -0.00227 0.00038 -0.00201 29 11 C 1S 0.02347 -0.07312 -0.00201 0.00113 0.00219 30 1PX -0.06779 0.30744 0.00939 0.09423 0.32908 31 1PY 0.13487 -0.14306 0.01016 0.17257 0.59361 32 1PZ -0.03575 -0.00493 -0.02054 0.09355 -0.09001 33 12 C 1S -0.08928 0.00851 0.00211 -0.00501 -0.01607 34 1PX 0.28478 -0.11649 -0.00187 -0.01243 -0.02602 35 1PY 0.19631 0.07632 -0.00405 0.00682 0.01465 36 1PZ 0.00635 -0.01346 0.38503 -0.13772 0.54699 37 13 H 1S 0.07182 -0.10950 0.00332 -0.00751 -0.00425 38 14 H 1S 0.10670 0.07784 -0.00202 0.00312 0.00592 39 15 H 1S -0.04964 0.08697 -0.01520 0.10504 0.02319 40 16 H 1S -0.01838 0.08973 0.01259 -0.10405 -0.03025 21 22 23 24 25 V V V V V Eigenvalues -- -0.07195 0.01686 0.02543 0.09800 0.13782 1 1 C 1S -0.00918 0.00311 0.00087 -0.00105 0.01590 2 1PX -0.01453 0.00421 0.00272 -0.00236 0.25606 3 1PY 0.01578 -0.00204 -0.00113 0.00080 0.02025 4 1PZ -0.25549 -0.48771 -0.20031 -0.39290 0.00228 5 2 C 1S 0.04457 -0.01493 0.00105 0.00475 0.13024 6 1PX 0.00772 -0.00087 0.00254 0.00173 0.42826 7 1PY -0.07291 0.01977 0.00196 -0.00160 0.12754 8 1PZ -0.08560 -0.04845 0.54822 0.44197 -0.00550 9 3 C 1S 0.00069 0.00266 -0.00123 0.00253 0.09902 10 1PX 0.00425 -0.00535 0.01161 0.00479 0.38689 11 1PY 0.02767 -0.00472 -0.00023 0.00545 -0.08172 12 1PZ -0.24273 0.51937 -0.13156 -0.40659 0.00281 13 4 C 1S -0.04781 0.01265 0.00156 -0.00455 0.02469 14 1PX -0.06599 0.01555 -0.00168 -0.00373 0.24967 15 1PY -0.02813 0.00598 0.00007 -0.00174 0.00429 16 1PZ -0.16874 -0.40635 -0.38663 0.38245 0.00016 17 5 C 1S 0.00906 -0.00314 0.00036 0.00226 0.08421 18 1PX 0.01839 -0.00463 0.00434 -0.00003 0.16675 19 1PY -0.00298 0.00241 0.00140 -0.00327 -0.05042 20 1PZ 0.25765 -0.04888 0.53980 -0.38099 -0.00379 21 6 C 1S -0.00083 0.00046 0.00053 0.00035 0.08932 22 1PX -0.00344 0.00142 0.00002 0.00003 0.17738 23 1PY -0.00485 0.00219 -0.00082 0.00017 0.08035 24 1PZ 0.12788 0.52440 -0.23683 0.38619 -0.00043 25 7 H 1S 0.01708 -0.00459 -0.00033 0.00081 -0.04876 26 8 H 1S 0.00417 0.00033 0.00016 -0.00027 -0.03651 27 9 H 1S -0.01553 0.00389 -0.00039 -0.00278 0.08165 28 10 H 1S -0.00009 -0.00033 0.00092 -0.00047 0.07385 29 11 C 1S -0.00117 0.00034 -0.00303 -0.00201 -0.20597 30 1PX -0.30448 0.09256 -0.00285 -0.03689 0.29847 31 1PY -0.54982 0.16562 -0.00722 -0.06880 -0.18951 32 1PZ 0.12455 -0.04404 0.00452 0.00030 0.00502 33 12 C 1S 0.01382 -0.00466 -0.00136 0.00120 -0.23932 34 1PX 0.02719 -0.00729 0.00238 0.00487 0.35352 35 1PY -0.01184 0.00309 0.00169 0.00004 0.19531 36 1PZ 0.57094 0.01439 -0.37972 -0.17897 0.00968 37 13 H 1S 0.00907 0.00084 -0.00344 -0.00208 -0.01557 38 14 H 1S -0.00472 0.00146 0.00019 -0.00139 0.02413 39 15 H 1S 0.03247 -0.06399 0.02022 0.05669 -0.00222 40 16 H 1S -0.03742 0.06320 -0.01356 -0.05356 0.00306 26 27 28 29 30 V V V V V Eigenvalues -- 0.14910 0.17200 0.17725 0.18222 0.18639 1 1 C 1S -0.14310 0.04724 -0.01900 -0.06200 -0.05020 2 1PX -0.07293 0.02817 0.41562 -0.27442 -0.31878 3 1PY 0.20823 0.18127 -0.03693 0.02886 0.04747 4 1PZ 0.00313 0.00369 -0.00091 0.00286 -0.00342 5 2 C 1S 0.20231 -0.30568 -0.29664 -0.06932 0.32808 6 1PX 0.11737 -0.23815 0.02588 -0.21845 -0.26284 7 1PY 0.35800 0.24197 -0.27967 0.31201 -0.20618 8 1PZ -0.00187 -0.00252 0.00261 -0.00298 0.00117 9 3 C 1S -0.18459 0.40959 -0.25779 -0.00256 -0.30593 10 1PX -0.18745 0.21691 0.00665 0.14666 0.28426 11 1PY 0.34805 0.17796 0.17161 0.39352 -0.21988 12 1PZ 0.00264 0.00049 -0.00149 0.00477 0.00000 13 4 C 1S 0.12612 -0.07784 -0.02143 -0.07932 0.06446 14 1PX 0.00483 -0.11563 0.24350 0.44281 0.29167 15 1PY 0.19091 0.10557 0.11341 -0.02065 0.06394 16 1PZ -0.00256 -0.00027 -0.00013 -0.00237 -0.00115 17 5 C 1S -0.01660 0.12924 0.00399 -0.00578 0.26330 18 1PX -0.09975 -0.03766 0.22262 0.30744 0.14775 19 1PY 0.25983 0.27364 0.15683 -0.36329 0.24441 20 1PZ -0.00228 -0.00118 -0.00384 -0.00079 -0.00165 21 6 C 1S 0.01140 -0.09866 -0.06016 0.04125 -0.26002 22 1PX 0.06321 -0.00272 0.30195 -0.05412 -0.19286 23 1PY 0.25588 0.28810 0.15232 -0.33779 0.23996 24 1PZ -0.00116 -0.00181 0.00051 0.00007 0.00147 25 7 H 1S -0.13701 -0.26342 0.06270 0.01872 -0.01542 26 8 H 1S 0.13455 0.21524 0.14564 0.03699 0.00738 27 9 H 1S 0.09063 0.00239 0.30116 0.08744 0.04769 28 10 H 1S -0.11516 -0.06991 0.26896 0.09152 -0.08478 29 11 C 1S 0.20211 -0.17883 0.11446 0.01837 0.00321 30 1PX -0.32130 0.20401 -0.15005 -0.06076 0.09773 31 1PY 0.13399 -0.15786 0.05568 -0.02408 -0.03580 32 1PZ 0.00973 0.01251 0.00917 0.01881 -0.00628 33 12 C 1S -0.18604 0.14416 0.13265 0.03733 -0.01984 34 1PX 0.25349 -0.18984 -0.15379 -0.07336 -0.05375 35 1PY 0.18719 -0.04069 -0.14846 0.04299 -0.06051 36 1PZ -0.00867 -0.00135 -0.00012 -0.00454 0.00575 37 13 H 1S 0.04612 0.04206 -0.07161 0.07186 0.03587 38 14 H 1S -0.03497 -0.10515 0.03656 -0.09388 0.09113 39 15 H 1S -0.00707 0.02329 -0.02909 -0.00844 -0.05834 40 16 H 1S 0.00323 0.03816 -0.01806 0.01630 -0.06634 31 32 33 34 35 V V V V V Eigenvalues -- 0.19051 0.20557 0.21336 0.22156 0.22408 1 1 C 1S 0.38601 0.29943 -0.24095 0.19094 0.20879 2 1PX -0.07238 -0.08302 -0.16806 -0.20516 -0.01933 3 1PY -0.31240 -0.03545 -0.34354 0.16331 0.02924 4 1PZ 0.00279 0.00055 0.00006 -0.00053 -0.00041 5 2 C 1S -0.20563 -0.03676 0.10301 0.09403 0.00846 6 1PX 0.22007 0.21288 0.01270 0.00320 0.11224 7 1PY -0.02451 0.01192 0.14670 0.01305 -0.03259 8 1PZ -0.00091 -0.00031 -0.00068 -0.00036 -0.00090 9 3 C 1S -0.13713 0.02704 0.12923 0.06277 0.05562 10 1PX 0.26951 -0.24688 -0.02169 -0.02858 -0.17023 11 1PY 0.21594 0.02078 -0.12845 -0.08995 -0.11643 12 1PZ 0.00175 0.00111 0.00149 -0.00050 0.00290 13 4 C 1S 0.33479 -0.28553 -0.23707 0.13240 -0.34582 14 1PX 0.03000 0.12094 -0.17313 -0.20451 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0.03377 0.01980 0.18219 35 1PY -0.03420 0.03160 0.08840 0.08974 -0.18115 36 1PZ 0.00130 -0.00189 -0.00052 0.00126 0.00174 37 13 H 1S -0.11031 -0.09102 0.07698 0.01996 -0.24263 38 14 H 1S 0.02115 -0.01596 -0.04058 -0.07974 0.17187 39 15 H 1S -0.04540 0.04558 0.02607 0.03020 0.08178 40 16 H 1S -0.01084 0.03066 0.00475 0.00388 0.01917 36 37 38 39 40 V V V V V Eigenvalues -- 0.22644 0.23001 0.23222 0.23312 0.23734 1 1 C 1S 0.00674 -0.04726 0.16219 0.09788 -0.02972 2 1PX -0.03041 -0.02457 0.06880 0.02823 -0.00025 3 1PY 0.23171 -0.25420 -0.05562 -0.00030 0.13276 4 1PZ -0.00009 0.00093 0.00248 -0.00546 -0.00122 5 2 C 1S 0.05044 -0.13395 -0.06437 -0.00101 0.10101 6 1PX -0.07478 0.04327 0.16095 0.08792 -0.08463 7 1PY 0.01739 0.18508 -0.11903 -0.08890 -0.11874 8 1PZ 0.00082 0.00110 -0.00988 0.02343 -0.00094 9 3 C 1S -0.02183 0.11681 -0.04917 -0.02406 -0.14152 10 1PX 0.05920 -0.03912 -0.04447 -0.05562 0.13380 11 1PY -0.03719 0.16837 -0.02165 -0.06776 -0.10302 12 1PZ -0.00208 -0.00938 0.03917 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0.85785 39 15 H 1S 0.84722 40 16 H 1S 0.84675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160862 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.989048 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846469 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851294 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352935 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285279 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.848913 0.000000 0.000000 0.000000 14 H 0.000000 0.857849 0.000000 0.000000 15 H 0.000000 0.000000 0.847218 0.000000 16 H 0.000000 0.000000 0.000000 0.846755 Mulliken charges: 1 1 C -0.160862 2 C 0.010952 3 C 0.043993 4 C -0.178706 5 C -0.131574 6 C -0.152316 7 H 0.153531 8 H 0.157686 9 H 0.147538 10 H 0.148706 11 C -0.352935 12 C -0.285279 13 H 0.151087 14 H 0.142151 15 H 0.152782 16 H 0.153245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007331 2 C 0.010952 3 C 0.043993 4 C -0.021019 5 C 0.015964 6 C -0.003610 11 C -0.046908 12 C 0.007959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2017 Y= 0.2463 Z= 0.0926 Tot= 0.3315 N-N= 1.856202610179D+02 E-N=-3.213901221148D+02 KE=-2.462353154035D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.098056 -1.087282 2 O -0.975291 -0.972661 3 O -0.962163 -0.960180 4 O -0.856563 -0.863759 5 O -0.838880 -0.845904 6 O -0.766588 -0.753318 7 O -0.725815 -0.719792 8 O -0.622122 -0.607099 9 O -0.579150 -0.519997 10 O -0.563009 -0.579379 11 O -0.541507 -0.547098 12 O -0.518344 -0.498922 13 O -0.508763 -0.481162 14 O -0.503430 -0.491717 15 O -0.477019 -0.467445 16 O -0.442565 -0.419472 17 O -0.437160 -0.417491 18 O -0.373663 -0.389239 19 O -0.355010 -0.375216 20 O -0.261688 -0.314633 21 V -0.071946 -0.312062 22 V 0.016862 -0.264893 23 V 0.025435 -0.255182 24 V 0.097997 -0.218402 25 V 0.137819 -0.190720 26 V 0.149097 -0.195809 27 V 0.172004 -0.210657 28 V 0.177249 -0.194422 29 V 0.182216 -0.141619 30 V 0.186388 -0.178219 31 V 0.190509 -0.180694 32 V 0.205566 -0.235249 33 V 0.213364 -0.226988 34 V 0.221556 -0.216514 35 V 0.224080 -0.207223 36 V 0.226440 -0.213186 37 V 0.230006 -0.204520 38 V 0.232219 -0.211574 39 V 0.233121 -0.209734 40 V 0.237343 -0.222287 Total kinetic energy from orbitals=-2.462353154035D+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 -0.044190037 0.009512995 0.001194824 2 6 0.075045829 -0.125112990 -0.013013864 3 6 0.108894309 0.008647604 0.000378654 4 6 -0.020107000 0.025203705 0.014539320 5 6 0.022182703 0.024938314 0.000327114 6 6 -0.009201479 -0.035655230 0.000755784 7 1 0.002647562 0.004446922 -0.001208291 8 1 -0.002266407 -0.004837398 -0.000241822 9 1 0.002827622 -0.004585001 -0.001742956 10 1 0.005435528 -0.000100616 -0.000118075 11 6 -0.078962448 -0.006531914 -0.002743679 12 6 -0.052950445 0.097031637 0.001503682 13 1 -0.003223312 0.001181702 0.001585934 14 1 0.001318925 0.003953360 -0.001090219 15 1 -0.003763753 -0.012737320 0.004910484 16 1 -0.003687597 0.014644229 -0.005036889 ------------------------------------------------------------------- Cartesian Forces: Max 0.125112990 RMS 0.034840498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115905091 RMS 0.018628987 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 --- 0.00237 0.00237 0.00237 0.00237 0.01540 Eigenvalues --- 0.01591 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24488 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33718 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42210 0.42394 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-7.35456809D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05616938 RMS(Int)= 0.00397980 Iteration 2 RMS(Cart)= 0.00581607 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00001679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03065 0.00000 0.04137 0.04137 2.67784 R2 2.63584 -0.01522 0.00000 -0.02061 -0.02060 2.61524 R3 2.07796 -0.00518 0.00000 -0.00898 -0.00898 2.06898 R4 2.63562 0.02278 0.00000 0.03137 0.03136 2.66698 R5 2.91018 -0.11591 0.00000 -0.23029 -0.23029 2.67989 R6 2.63697 0.02007 0.00000 0.02708 0.02707 2.66405 R7 2.91018 -0.08642 0.00000 -0.17170 -0.17170 2.73848 R8 2.63584 -0.01035 0.00000 -0.01446 -0.01445 2.62138 R9 2.07809 -0.00532 0.00000 -0.00924 -0.00924 2.06886 R10 2.63643 0.02852 0.00000 0.03658 0.03659 2.67301 R11 2.07825 -0.00538 0.00000 -0.00934 -0.00934 2.06890 R12 2.07795 -0.00544 0.00000 -0.00943 -0.00943 2.06852 R13 2.02201 -0.00472 0.00000 -0.00755 -0.00755 2.01446 R14 2.02201 -0.00458 0.00000 -0.00733 -0.00733 2.01468 R15 2.02201 -0.00322 0.00000 -0.00515 -0.00515 2.01685 R16 2.02201 -0.00408 0.00000 -0.00653 -0.00653 2.01548 A1 2.09437 -0.00238 0.00000 -0.00530 -0.00530 2.08907 A2 2.09435 0.00112 0.00000 0.00243 0.00242 2.09677 A3 2.09447 0.00126 0.00000 0.00287 0.00286 2.09734 A4 2.09455 -0.00336 0.00000 -0.00415 -0.00417 2.09038 A5 2.09406 0.00718 0.00000 0.01418 0.01418 2.10824 A6 2.09458 -0.00381 0.00000 -0.01003 -0.01003 2.08455 A7 2.09429 -0.00165 0.00000 -0.00089 -0.00091 2.09338 A8 2.09462 -0.00494 0.00000 -0.01225 -0.01225 2.08236 A9 2.09427 0.00659 0.00000 0.01314 0.01314 2.10742 A10 2.09429 -0.00179 0.00000 -0.00500 -0.00502 2.08927 A11 2.09407 0.00042 0.00000 0.00105 0.00103 2.09510 A12 2.09483 0.00137 0.00000 0.00395 0.00394 2.09877 A13 2.09448 0.00502 0.00000 0.00842 0.00843 2.10291 A14 2.09459 -0.00267 0.00000 -0.00470 -0.00472 2.08988 A15 2.09411 -0.00235 0.00000 -0.00372 -0.00373 2.09038 A16 2.09440 0.00417 0.00000 0.00692 0.00694 2.10134 A17 2.09453 -0.00219 0.00000 -0.00378 -0.00379 2.09075 A18 2.09426 -0.00198 0.00000 -0.00315 -0.00316 2.09110 A19 2.09440 -0.00109 0.00000 -0.00334 -0.00337 2.09102 A20 2.09440 -0.00109 0.00000 -0.00331 -0.00335 2.09105 A21 2.09440 0.00218 0.00000 0.00665 0.00661 2.10101 A22 2.09440 -0.00102 0.00000 -0.00313 -0.00313 2.09127 A23 2.09440 -0.00033 0.00000 -0.00102 -0.00102 2.09337 A24 2.09440 0.00136 0.00000 0.00414 0.00414 2.09854 D1 0.00056 -0.00024 0.00000 -0.00160 -0.00161 -0.00105 D2 3.14078 -0.00069 0.00000 -0.00520 -0.00524 3.13553 D3 -3.14112 -0.00072 0.00000 -0.00524 -0.00524 3.13682 D4 -0.00091 -0.00117 0.00000 -0.00885 -0.00887 -0.00978 D5 0.00026 -0.00017 0.00000 -0.00128 -0.00128 -0.00102 D6 3.14140 -0.00051 0.00000 -0.00383 -0.00383 3.13758 D7 -3.14124 0.00031 0.00000 0.00237 0.00235 -3.13889 D8 -0.00010 -0.00003 0.00000 -0.00018 -0.00019 -0.00029 D9 -0.00099 0.00089 0.00000 0.00637 0.00638 0.00538 D10 3.14093 0.00175 0.00000 0.01323 0.01319 -3.12907 D11 -3.14120 0.00133 0.00000 0.00995 0.00994 -3.13127 D12 0.00072 0.00219 0.00000 0.01681 0.01675 0.01747 D13 3.14159 0.00162 0.00000 0.01485 0.01486 -3.12674 D14 0.00000 0.00118 0.00000 0.01072 0.01072 0.01072 D15 -0.00138 0.00116 0.00000 0.01125 0.01124 0.00986 D16 3.14021 0.00072 0.00000 0.00712 0.00711 -3.13586 D17 0.00060 -0.00113 0.00000 -0.00826 -0.00826 -0.00766 D18 -3.14153 0.00033 0.00000 0.00266 0.00267 -3.13886 D19 -3.14132 -0.00199 0.00000 -0.01513 -0.01517 3.12669 D20 -0.00026 -0.00053 0.00000 -0.00421 -0.00425 -0.00451 D21 1.44561 -0.01203 0.00000 -0.11237 -0.11237 1.33324 D22 -1.69598 -0.01370 0.00000 -0.12805 -0.12806 -1.82404 D23 -1.69566 -0.01117 0.00000 -0.10551 -0.10550 -1.80116 D24 1.44594 -0.01284 0.00000 -0.12119 -0.12118 1.32475 D25 0.00023 0.00073 0.00000 0.00539 0.00539 0.00562 D26 -3.14158 0.00156 0.00000 0.01164 0.01165 -3.12993 D27 -3.14083 -0.00074 0.00000 -0.00553 -0.00555 3.13680 D28 0.00054 0.00010 0.00000 0.00072 0.00070 0.00125 D29 -0.00066 -0.00008 0.00000 -0.00063 -0.00063 -0.00128 D30 3.14138 0.00026 0.00000 0.00192 0.00192 -3.13988 D31 3.14116 -0.00091 0.00000 -0.00688 -0.00688 3.13427 D32 0.00001 -0.00058 0.00000 -0.00433 -0.00434 -0.00433 Item Value Threshold Converged? Maximum Force 0.115905 0.000450 NO RMS Force 0.018629 0.000300 NO Maximum Displacement 0.240558 0.001800 NO RMS Displacement 0.059279 0.001200 NO Predicted change in Energy=-3.911240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.626816 0.502470 -0.007661 2 6 0 -3.209781 0.497964 -0.002557 3 6 0 -2.505180 1.720760 0.006777 4 6 0 -3.212344 2.940272 0.017562 5 6 0 -4.599464 2.930651 0.009702 6 6 0 -5.308589 1.706801 -0.002187 7 1 0 -5.179467 -0.442598 -0.019423 8 1 0 -2.667400 3.889790 0.022227 9 1 0 -5.149157 3.877463 0.006988 10 1 0 -6.403162 1.712144 -0.009931 11 6 0 -1.056166 1.704676 -0.003892 12 6 0 -2.487655 -0.722546 -0.000611 13 1 0 -1.420628 -0.707881 0.017000 14 1 0 -3.011905 -1.651270 -0.012910 15 1 0 -0.535261 1.491754 -0.909260 16 1 0 -0.517177 1.919966 0.890401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417051 0.000000 3 C 2.446585 1.411305 0.000000 4 C 2.818554 2.442392 1.409754 0.000000 5 C 2.428396 2.801667 2.418651 1.387176 0.000000 6 C 1.383928 2.422041 2.803458 2.432299 1.414498 7 H 1.094859 2.182797 3.439857 3.913406 3.422873 8 H 3.913329 3.435008 2.175143 1.094793 2.157076 9 H 3.415206 3.896445 3.412035 2.151670 1.094817 10 H 2.149120 3.416426 3.898027 3.419118 2.176802 11 C 3.767606 2.468647 1.449143 2.485209 3.749422 12 C 2.465102 1.418138 2.443380 3.733864 4.219680 13 H 3.427128 2.157664 2.659823 4.064390 4.831560 14 H 2.691944 2.158348 3.409948 4.596016 4.849212 15 H 4.304926 2.993791 2.184525 3.181819 4.408249 16 H 4.439025 3.173260 2.184635 3.011112 4.296764 6 7 8 9 10 6 C 0.000000 7 H 2.153343 0.000000 8 H 3.426648 5.008173 0.000000 9 H 2.176528 4.320248 2.481835 0.000000 10 H 1.094614 2.477990 4.324245 2.502283 0.000000 11 C 4.252424 4.648940 2.715047 4.633973 5.347005 12 C 3.722822 2.706396 4.615894 5.314484 4.610748 13 H 4.576822 3.768365 4.763722 5.909942 5.539214 14 H 4.068355 2.481785 5.551870 5.927490 4.776315 15 H 4.863505 5.109029 3.341296 5.274387 5.940506 16 H 4.878502 5.305321 3.042596 5.105630 5.958070 11 12 13 14 15 11 C 0.000000 12 C 2.817903 0.000000 13 H 2.440020 1.067273 0.000000 14 H 3.884246 1.066545 1.850146 0.000000 15 H 1.066006 3.088787 2.545629 4.100708 0.000000 16 H 1.066123 3.414609 2.912839 4.448973 1.849993 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 -0.720343 1.388622 -0.000819 2 6 0 0.532169 0.725869 -0.003474 3 6 0 0.578595 -0.684670 -0.000830 4 6 0 -0.619192 -1.428115 -0.002143 5 6 0 -1.838652 -0.766947 0.003196 6 6 0 -1.888568 0.646671 0.003088 7 1 0 -0.763344 2.482633 0.001669 8 1 0 -0.585066 -2.522366 0.002490 9 1 0 -2.769152 -1.343742 0.013262 10 1 0 -2.856922 1.156997 0.008957 11 6 0 1.864813 -1.352118 0.012242 12 6 0 1.743596 1.463046 -0.014874 13 1 0 2.678205 0.947940 -0.030481 14 1 0 1.717966 2.529278 -0.011654 15 1 0 2.426977 -1.401551 0.916619 16 1 0 2.236823 -1.803338 -0.879177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3851446 2.3025527 1.3826439 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 187.1478073462 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002043 -0.000590 -0.008456 Ang= 1.00 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) = 0.163393625058 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041932365 0.019731041 0.000780493 2 6 0.038493235 -0.079991034 -0.017931929 3 6 0.076369256 0.013138462 0.000048900 4 6 -0.032149387 0.022698119 0.018763954 5 6 0.026454511 0.019989641 0.000280061 6 6 -0.003719264 -0.034341452 0.000669855 7 1 0.002740548 0.002295754 -0.001044499 8 1 -0.000582267 -0.003428223 -0.000169365 9 1 0.000540009 -0.003211791 -0.001895858 10 1 0.002994113 0.001359851 0.000033060 11 6 -0.049226156 0.001712192 -0.001797942 12 6 -0.032320817 0.049748305 0.001793519 13 1 0.003895063 -0.005511167 0.000852029 14 1 0.002572640 -0.005029014 -0.000081495 15 1 0.002866728 -0.018058082 0.004555780 16 1 0.003004152 0.018897400 -0.004856561 ------------------------------------------------------------------- Cartesian Forces: Max 0.079991034 RMS 0.023881254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046905265 RMS 0.011604773 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= -4.33D-02 DEPred=-3.91D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1468D+00 Trust test= 1.11D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00237 0.00238 0.01536 Eigenvalues --- 0.01591 0.02150 0.02152 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.15174 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.20470 0.22000 0.23264 0.24515 Eigenvalues --- 0.25000 0.27061 0.29476 0.33699 0.33715 Eigenvalues --- 0.33722 0.33727 0.37227 0.37230 0.37230 Eigenvalues --- 0.37515 0.42292 0.44490 0.46215 0.46434 Eigenvalues --- 0.46487 0.55835 RFO step: Lambda=-2.29975335D-02 EMin= 1.94187236D-03 Quartic linear search produced a step of 0.71101. Iteration 1 RMS(Cart)= 0.07581641 RMS(Int)= 0.03830681 Iteration 2 RMS(Cart)= 0.04678516 RMS(Int)= 0.00348896 Iteration 3 RMS(Cart)= 0.00357564 RMS(Int)= 0.00018736 Iteration 4 RMS(Cart)= 0.00001639 RMS(Int)= 0.00018678 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67784 0.02969 0.02941 0.07095 0.10056 2.77840 R2 2.61524 -0.01791 -0.01465 -0.04620 -0.06097 2.55428 R3 2.06898 -0.00335 -0.00638 -0.00776 -0.01414 2.05484 R4 2.66698 0.03802 0.02229 0.10581 0.12842 2.79540 R5 2.67989 -0.04691 -0.16374 -0.04907 -0.21281 2.46708 R6 2.66405 0.02394 0.01925 0.06133 0.08069 2.74474 R7 2.73848 -0.04336 -0.12208 -0.07857 -0.20065 2.53783 R8 2.62138 -0.01673 -0.01028 -0.04673 -0.05722 2.56417 R9 2.06886 -0.00326 -0.00657 -0.00719 -0.01375 2.05510 R10 2.67301 0.02052 0.02601 0.03680 0.06250 2.73551 R11 2.06890 -0.00304 -0.00664 -0.00617 -0.01281 2.05609 R12 2.06852 -0.00299 -0.00671 -0.00586 -0.01256 2.05596 R13 2.01446 0.00114 -0.00537 0.00970 0.00433 2.01879 R14 2.01468 0.00126 -0.00521 0.01002 0.00482 2.01950 R15 2.01685 0.00383 -0.00366 0.01854 0.01487 2.03173 R16 2.01548 0.00312 -0.00464 0.01670 0.01206 2.02754 A1 2.08907 0.00353 -0.00377 0.02672 0.02302 2.11209 A2 2.09677 -0.00301 0.00172 -0.02364 -0.02196 2.07481 A3 2.09734 -0.00051 0.00204 -0.00308 -0.00108 2.09626 A4 2.09038 -0.01026 -0.00296 -0.04074 -0.04321 2.04717 A5 2.10824 0.00123 0.01008 -0.01222 -0.00246 2.10578 A6 2.08455 0.00903 -0.00713 0.05289 0.04543 2.12998 A7 2.09338 -0.00652 -0.00065 -0.02318 -0.02339 2.06999 A8 2.08236 0.00645 -0.00871 0.04066 0.03172 2.11409 A9 2.10742 0.00007 0.00935 -0.01747 -0.00836 2.09906 A10 2.08927 0.00311 -0.00357 0.02216 0.01842 2.10769 A11 2.09510 -0.00281 0.00073 -0.01993 -0.01920 2.07590 A12 2.09877 -0.00032 0.00280 -0.00233 0.00046 2.09922 A13 2.10291 0.00509 0.00599 0.00655 0.01201 2.11492 A14 2.08988 -0.00135 -0.00335 0.00740 0.00431 2.09418 A15 2.09038 -0.00375 -0.00265 -0.01395 -0.01635 2.07404 A16 2.10134 0.00504 0.00493 0.00844 0.01293 2.11427 A17 2.09075 -0.00110 -0.00269 0.00811 0.00563 2.09638 A18 2.09110 -0.00394 -0.00224 -0.01655 -0.01858 2.07252 A19 2.09102 0.00211 -0.00240 0.02186 0.01920 2.11023 A20 2.09105 0.00150 -0.00238 0.01667 0.01403 2.10507 A21 2.10101 -0.00362 0.00470 -0.03782 -0.03338 2.06763 A22 2.09127 0.00431 -0.00223 0.03985 0.03759 2.12886 A23 2.09337 0.00259 -0.00073 0.02301 0.02225 2.11563 A24 2.09854 -0.00690 0.00295 -0.06290 -0.05999 2.03855 D1 -0.00105 -0.00007 -0.00115 0.00545 0.00400 0.00295 D2 3.13553 -0.00085 -0.00373 -0.01125 -0.01477 3.12076 D3 3.13682 -0.00049 -0.00373 0.00385 -0.00015 3.13667 D4 -0.00978 -0.00128 -0.00631 -0.01285 -0.01892 -0.02870 D5 -0.00102 -0.00020 -0.00091 -0.00248 -0.00343 -0.00445 D6 3.13758 -0.00050 -0.00272 -0.00370 -0.00645 3.13113 D7 -3.13889 0.00023 0.00167 -0.00083 0.00082 -3.13807 D8 -0.00029 -0.00008 -0.00014 -0.00206 -0.00221 -0.00250 D9 0.00538 0.00074 0.00453 0.00090 0.00543 0.01081 D10 -3.12907 0.00143 0.00938 -0.00039 0.00898 -3.12009 D11 -3.13127 0.00153 0.00707 0.01756 0.02461 -3.10665 D12 0.01747 0.00223 0.01191 0.01627 0.02817 0.04563 D13 -3.12674 0.00113 0.01056 -0.03040 -0.01961 3.13684 D14 0.01072 0.00050 0.00763 -0.04260 -0.03475 -0.02402 D15 0.00986 0.00030 0.00799 -0.04731 -0.03954 -0.02968 D16 -3.13586 -0.00033 0.00506 -0.05951 -0.05468 3.09264 D17 -0.00766 -0.00121 -0.00587 -0.01062 -0.01643 -0.02409 D18 -3.13886 0.00028 0.00190 0.00040 0.00226 -3.13661 D19 3.12669 -0.00189 -0.01079 -0.00907 -0.01978 3.10691 D20 -0.00451 -0.00040 -0.00302 0.00196 -0.00110 -0.00561 D21 1.33324 -0.01664 -0.07990 -0.30084 -0.38077 0.95246 D22 -1.82404 -0.01742 -0.09105 -0.24913 -0.34021 -2.16425 D23 -1.80116 -0.01591 -0.07501 -0.30213 -0.37710 -2.17826 D24 1.32475 -0.01669 -0.08616 -0.25041 -0.33654 0.98821 D25 0.00562 0.00099 0.00384 0.01379 0.01770 0.02333 D26 -3.12993 0.00167 0.00828 0.01381 0.02218 -3.10775 D27 3.13680 -0.00053 -0.00395 0.00264 -0.00135 3.13546 D28 0.00125 0.00015 0.00050 0.00266 0.00313 0.00437 D29 -0.00128 -0.00026 -0.00044 -0.00720 -0.00764 -0.00892 D30 -3.13988 0.00004 0.00136 -0.00602 -0.00469 3.13861 D31 3.13427 -0.00093 -0.00489 -0.00715 -0.01199 3.12228 D32 -0.00433 -0.00063 -0.00308 -0.00596 -0.00905 -0.01337 Item Value Threshold Converged? Maximum Force 0.046905 0.000450 NO RMS Force 0.011605 0.000300 NO Maximum Displacement 0.646474 0.001800 NO RMS Displacement 0.110548 0.001200 NO Predicted change in Energy=-4.861812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630444 0.488929 -0.028577 2 6 0 -3.161235 0.433345 -0.025005 3 6 0 -2.433802 1.720852 0.012092 4 6 0 -3.202223 2.952594 0.056324 5 6 0 -4.558690 2.925487 0.035446 6 6 0 -5.282666 1.672535 -0.002447 7 1 0 -5.191116 -0.442215 -0.060213 8 1 0 -2.673079 3.902425 0.078990 9 1 0 -5.121320 3.856759 0.037236 10 1 0 -6.370282 1.696847 -0.015347 11 6 0 -1.091564 1.760696 -0.006933 12 6 0 -2.538570 -0.714122 -0.026972 13 1 0 -1.465420 -0.779538 -0.028771 14 1 0 -3.079669 -1.640440 -0.009178 15 1 0 -0.539071 1.274196 -0.781099 16 1 0 -0.551001 2.262065 0.766681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470265 0.000000 3 C 2.518834 1.479259 0.000000 4 C 2.848976 2.520894 1.452452 0.000000 5 C 2.438454 2.857850 2.442711 1.356898 0.000000 6 C 1.351665 2.456943 2.849310 2.443408 1.447572 7 H 1.087375 2.210942 3.505263 3.936242 3.427904 8 H 3.936344 3.504801 2.195676 1.087515 2.124108 9 H 3.404051 3.945323 3.432999 2.121512 1.088037 10 H 2.118083 3.448843 3.936649 3.408612 2.189521 11 C 3.760522 2.458805 1.342964 2.424769 3.657799 12 C 2.413145 1.305524 2.437539 3.727221 4.163115 13 H 3.409749 2.084919 2.681676 4.117346 4.826972 14 H 2.634292 2.075449 3.422847 4.595136 4.799707 15 H 4.233470 2.855600 2.102061 3.257404 4.421634 16 H 4.518661 3.283946 2.099347 2.830268 4.127518 6 7 8 9 10 6 C 0.000000 7 H 2.117519 0.000000 8 H 3.433509 5.023523 0.000000 9 H 2.190534 4.300644 2.449023 0.000000 10 H 1.087965 2.442955 4.306134 2.495574 0.000000 11 C 4.192031 4.654243 2.663753 4.542507 5.279111 12 C 3.636865 2.666653 4.619721 5.250492 4.527132 13 H 4.537039 3.741068 4.836408 5.904677 5.494574 14 H 3.978573 2.428283 5.558458 5.864273 4.686754 15 H 4.823553 5.010716 3.493041 5.323186 5.896443 16 H 4.829881 5.433926 2.768920 4.895197 5.898735 11 12 13 14 15 11 C 0.000000 12 C 2.866871 0.000000 13 H 2.567691 1.075144 0.000000 14 H 3.939580 1.072926 1.829573 0.000000 15 H 1.068300 2.918923 2.375278 3.942792 0.000000 16 H 1.068671 3.665788 3.274180 4.714411 1.836205 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 -0.724747 1.405161 0.001055 2 6 0 0.596722 0.760649 -0.000542 3 6 0 0.630143 -0.718232 0.000965 4 6 0 -0.628980 -1.442184 -0.009882 5 6 0 -1.811841 -0.777556 0.006922 6 6 0 -1.858509 0.669264 0.007206 7 1 0 -0.779351 2.491158 0.004685 8 1 0 -0.610887 -2.529533 -0.004088 9 1 0 -2.747284 -1.332730 0.030404 10 1 0 -2.828697 1.161485 0.018159 11 6 0 1.794903 -1.386318 0.024378 12 6 0 1.687100 1.478012 -0.029886 13 1 0 2.664096 1.029228 -0.027356 14 1 0 1.646915 2.549216 -0.075479 15 1 0 2.520330 -1.197945 0.785650 16 1 0 2.026127 -2.103653 -0.733266 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2761892 2.3839752 1.3889138 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 187.5366973022 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004491 -0.002009 0.001458 Ang= 0.59 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) = 0.125146230219 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0050 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 -0.005080396 0.008662020 0.000538965 2 6 -0.030912545 0.045461534 -0.016511773 3 6 -0.015511763 0.000448134 -0.000522446 4 6 -0.015770381 0.003269587 0.017485966 5 6 0.007542759 0.005869991 -0.000013771 6 6 -0.002046299 -0.006425219 0.000376221 7 1 0.002632545 -0.002347324 -0.000630608 8 1 0.003105934 -0.000790368 -0.000014996 9 1 -0.002779382 -0.000670202 -0.001312047 10 1 -0.000981048 0.002835417 0.000224201 11 6 0.013889563 0.000177785 -0.000441909 12 6 0.022756290 -0.043141743 0.001607792 13 1 0.004698282 -0.006540633 -0.000079540 14 1 0.002594438 -0.008640948 0.000207680 15 1 0.008570315 -0.016545301 0.008314260 16 1 0.007291690 0.018377271 -0.009227994 ------------------------------------------------------------------- Cartesian Forces: Max 0.045461534 RMS 0.012905775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065591336 RMS 0.009924998 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= -3.82D-02 DEPred=-4.86D-02 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 8.4853D-01 2.4600D+00 Trust test= 7.87D-01 RLast= 8.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00239 0.00305 0.01521 Eigenvalues --- 0.01569 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.02160 0.14334 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16052 0.21789 0.21999 0.24430 0.24937 Eigenvalues --- 0.25010 0.26869 0.32540 0.33711 0.33721 Eigenvalues --- 0.33726 0.33964 0.37229 0.37230 0.37232 Eigenvalues --- 0.37573 0.42384 0.44329 0.46346 0.46483 Eigenvalues --- 0.46579 0.72000 RFO step: Lambda=-3.19599557D-02 EMin= 2.37110822D-03 Quartic linear search produced a step of 0.12107. Iteration 1 RMS(Cart)= 0.05902875 RMS(Int)= 0.05198963 Iteration 2 RMS(Cart)= 0.05603205 RMS(Int)= 0.00904673 Iteration 3 RMS(Cart)= 0.00963775 RMS(Int)= 0.00023772 Iteration 4 RMS(Cart)= 0.00021923 RMS(Int)= 0.00009902 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77840 0.00463 0.01218 -0.01077 0.00143 2.77983 R2 2.55428 -0.00007 -0.00738 0.01409 0.00669 2.56097 R3 2.05484 0.00067 -0.00171 0.00158 -0.00013 2.05471 R4 2.79540 0.00970 0.01555 -0.02365 -0.00807 2.78733 R5 2.46708 0.06559 -0.02577 0.09419 0.06843 2.53551 R6 2.74474 0.00970 0.00977 -0.00350 0.00628 2.75101 R7 2.53783 0.02981 -0.02429 0.04268 0.01839 2.55622 R8 2.56417 -0.00377 -0.00693 0.01106 0.00411 2.56828 R9 2.05510 0.00082 -0.00167 0.00152 -0.00015 2.05496 R10 2.73551 0.00259 0.00757 0.00026 0.00779 2.74331 R11 2.05609 0.00086 -0.00155 0.00106 -0.00049 2.05560 R12 2.05596 0.00104 -0.00152 0.00126 -0.00026 2.05570 R13 2.01879 0.00594 0.00052 0.00386 0.00439 2.02318 R14 2.01950 0.00563 0.00058 0.00318 0.00376 2.02326 R15 2.03173 0.00509 0.00180 -0.00120 0.00060 2.03233 R16 2.02754 0.00616 0.00146 0.00125 0.00271 2.03025 A1 2.11209 0.00417 0.00279 -0.00260 0.00019 2.11228 A2 2.07481 -0.00566 -0.00266 -0.00879 -0.01145 2.06336 A3 2.09626 0.00148 -0.00013 0.01135 0.01122 2.10747 A4 2.04717 -0.00353 -0.00523 0.00912 0.00393 2.05110 A5 2.10578 0.00041 -0.00030 0.01236 0.01201 2.11779 A6 2.12998 0.00310 0.00550 -0.02157 -0.01611 2.11387 A7 2.06999 -0.00379 -0.00283 0.00146 -0.00134 2.06865 A8 2.11409 0.00392 0.00384 -0.01435 -0.01054 2.10355 A9 2.09906 -0.00013 -0.00101 0.01286 0.01183 2.11089 A10 2.10769 0.00406 0.00223 -0.00019 0.00197 2.10967 A11 2.07590 -0.00522 -0.00232 -0.00978 -0.01214 2.06376 A12 2.09922 0.00114 0.00006 0.00960 0.00961 2.10883 A13 2.11492 -0.00072 0.00145 -0.00394 -0.00256 2.11236 A14 2.09418 0.00319 0.00052 0.00846 0.00901 2.10319 A15 2.07404 -0.00247 -0.00198 -0.00459 -0.00654 2.06749 A16 2.11427 -0.00021 0.00157 -0.00409 -0.00258 2.11169 A17 2.09638 0.00300 0.00068 0.00812 0.00883 2.10520 A18 2.07252 -0.00279 -0.00225 -0.00404 -0.00626 2.06626 A19 2.11023 0.00372 0.00232 0.00422 0.00609 2.11632 A20 2.10507 0.00414 0.00170 0.00842 0.00967 2.11474 A21 2.06763 -0.00782 -0.00404 -0.01139 -0.01588 2.05175 A22 2.12886 0.00400 0.00455 -0.00350 0.00105 2.12990 A23 2.11563 0.00469 0.00269 0.00821 0.01090 2.12652 A24 2.03855 -0.00869 -0.00726 -0.00467 -0.01194 2.02661 D1 0.00295 -0.00001 0.00048 -0.00169 -0.00125 0.00171 D2 3.12076 -0.00049 -0.00179 -0.00666 -0.00851 3.11226 D3 3.13667 -0.00023 -0.00002 -0.00652 -0.00651 3.13016 D4 -0.02870 -0.00071 -0.00229 -0.01149 -0.01378 -0.04248 D5 -0.00445 -0.00016 -0.00041 -0.00241 -0.00282 -0.00727 D6 3.13113 -0.00027 -0.00078 -0.00469 -0.00549 3.12564 D7 -3.13807 0.00010 0.00010 0.00256 0.00268 -3.13539 D8 -0.00250 -0.00002 -0.00027 0.00028 0.00002 -0.00248 D9 0.01081 0.00047 0.00066 0.00947 0.01011 0.02092 D10 -3.12009 0.00045 0.00109 0.01287 0.01391 -3.10618 D11 -3.10665 0.00100 0.00298 0.01401 0.01695 -3.08970 D12 0.04563 0.00098 0.00341 0.01741 0.02075 0.06638 D13 3.13684 0.00017 -0.00237 0.01761 0.01526 -3.13108 D14 -0.02402 0.00021 -0.00421 0.01981 0.01563 -0.00840 D15 -0.02968 -0.00042 -0.00479 0.01285 0.00803 -0.02164 D16 3.09264 -0.00039 -0.00662 0.01505 0.00840 3.10104 D17 -0.02409 -0.00093 -0.00199 -0.01367 -0.01565 -0.03974 D18 -3.13661 -0.00005 0.00027 0.00100 0.00118 -3.13543 D19 3.10691 -0.00089 -0.00239 -0.01721 -0.01961 3.08730 D20 -0.00561 -0.00001 -0.00013 -0.00254 -0.00278 -0.00839 D21 0.95246 -0.01608 -0.04610 -0.34437 -0.39048 0.56199 D22 -2.16425 -0.01766 -0.04119 -0.40432 -0.44551 -2.60976 D23 -2.17826 -0.01608 -0.04566 -0.34084 -0.38650 -2.56476 D24 0.98821 -0.01766 -0.04075 -0.40079 -0.44153 0.54668 D25 0.02333 0.00083 0.00214 0.00973 0.01188 0.03521 D26 -3.10775 0.00114 0.00269 0.01695 0.01970 -3.08805 D27 3.13546 -0.00017 -0.00016 -0.00545 -0.00575 3.12971 D28 0.00437 0.00015 0.00038 0.00176 0.00208 0.00645 D29 -0.00892 -0.00025 -0.00092 -0.00155 -0.00248 -0.01139 D30 3.13861 -0.00016 -0.00057 0.00066 0.00008 3.13869 D31 3.12228 -0.00052 -0.00145 -0.00860 -0.01005 3.11223 D32 -0.01337 -0.00043 -0.00110 -0.00639 -0.00749 -0.02086 Item Value Threshold Converged? Maximum Force 0.065591 0.000450 NO RMS Force 0.009925 0.000300 NO Maximum Displacement 0.501436 0.001800 NO RMS Displacement 0.117370 0.001200 NO Predicted change in Energy=-2.868843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.643413 0.497816 -0.049033 2 6 0 -3.173489 0.442209 -0.037551 3 6 0 -2.443546 1.722295 0.026929 4 6 0 -3.210907 2.957128 0.101918 5 6 0 -4.569366 2.937331 0.066210 6 6 0 -5.297908 1.683645 -0.003940 7 1 0 -5.192938 -0.438591 -0.107317 8 1 0 -2.668206 3.898551 0.143375 9 1 0 -5.135472 3.866173 0.072577 10 1 0 -6.384942 1.717789 -0.027684 11 6 0 -1.091310 1.744246 -0.000520 12 6 0 -2.519328 -0.729203 -0.048377 13 1 0 -1.445359 -0.783023 -0.030586 14 1 0 -3.039852 -1.668997 -0.058114 15 1 0 -0.534799 1.010835 -0.546996 16 1 0 -0.539317 2.512209 0.501332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471020 0.000000 3 C 2.518836 1.474990 0.000000 4 C 2.850101 2.519061 1.455774 0.000000 5 C 2.443358 2.860922 2.448870 1.359073 0.000000 6 C 1.355207 2.460782 2.854790 2.447149 1.451696 7 H 1.087306 2.204280 3.499515 3.937402 3.437412 8 H 3.937444 3.497763 2.190919 1.087437 2.131738 9 H 3.406279 3.947788 3.441622 2.128656 1.087779 10 H 2.126431 3.455521 3.941776 3.409876 2.189158 11 C 3.764755 2.456042 1.352693 2.444232 3.677605 12 C 2.453022 1.341734 2.453825 3.753653 4.202292 13 H 3.445060 2.118413 2.697462 4.138048 4.858994 14 H 2.695658 2.115532 3.444369 4.632052 4.855217 15 H 4.170355 2.746917 2.116336 3.372046 4.512775 16 H 4.604811 3.393252 2.115446 2.737677 4.075703 6 7 8 9 10 6 C 0.000000 7 H 2.127344 0.000000 8 H 3.441343 5.024731 0.000000 9 H 2.189901 4.308904 2.468494 0.000000 10 H 1.087829 2.465195 4.312668 2.487324 0.000000 11 C 4.207036 4.647531 2.673638 4.567622 5.293768 12 C 3.680261 2.690004 4.634118 5.289265 4.575059 13 H 4.574636 3.764156 4.841772 5.936547 5.536564 14 H 4.042520 2.480343 5.583576 5.920035 4.760344 15 H 4.840949 4.898205 3.656083 5.450047 5.915542 16 H 4.856542 5.543813 2.565590 4.810581 5.923030 11 12 13 14 15 11 C 0.000000 12 C 2.856480 0.000000 13 H 2.552125 1.075464 0.000000 14 H 3.930695 1.074362 1.824313 0.000000 15 H 1.070622 2.686021 2.076951 3.700783 0.000000 16 H 1.070662 3.837887 3.458670 4.903890 1.831157 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 -0.702610 1.420146 0.006644 2 6 0 0.604012 0.744426 0.000181 3 6 0 0.608475 -0.730555 -0.001992 4 6 0 -0.668295 -1.429579 -0.024419 5 6 0 -1.840362 -0.742145 0.003371 6 6 0 -1.856490 0.709433 0.012422 7 1 0 -0.719215 2.507252 0.019257 8 1 0 -0.659794 -2.516974 -0.020029 9 1 0 -2.790183 -1.271299 0.036545 10 1 0 -2.819051 1.215853 0.032119 11 6 0 1.775204 -1.414127 0.033374 12 6 0 1.749893 1.441319 -0.039171 13 1 0 2.710869 0.958690 -0.053888 14 1 0 1.759322 2.515040 -0.075058 15 1 0 2.630266 -1.027314 0.548618 16 1 0 1.868828 -2.374760 -0.430023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2862615 2.3505272 1.3744044 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 187.1100042511 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.003114 -0.001127 0.011162 Ang= 1.33 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) = 0.999602305496E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0040 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 -0.002835433 0.009606359 -0.000492033 2 6 -0.007785807 -0.001013552 -0.007745249 3 6 0.009598315 -0.000475998 -0.000322636 4 6 -0.017865246 0.003127307 0.008284636 5 6 0.011329798 0.003555322 -0.000064683 6 6 0.002071859 -0.008749254 -0.000248993 7 1 0.001761577 -0.001440360 -0.000100382 8 1 0.001695328 -0.000270347 0.000568804 9 1 -0.001899620 -0.000596351 -0.000005077 10 1 -0.000531201 0.001915993 0.000457263 11 6 -0.008581323 0.005381170 -0.001514899 12 6 -0.003804572 -0.001956262 0.001137779 13 1 0.002410303 -0.004555365 -0.000152448 14 1 0.001763132 -0.004199840 -0.000319630 15 1 0.007052125 -0.007420793 0.008605556 16 1 0.005620764 0.007091970 -0.008088009 ------------------------------------------------------------------- Cartesian Forces: Max 0.017865246 RMS 0.005493973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012116531 RMS 0.004238199 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 3 4 DE= -2.52D-02 DEPred=-2.87D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 1.4270D+00 2.5207D+00 Trust test= 8.78D-01 RLast= 8.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00243 0.00936 0.01533 Eigenvalues --- 0.01571 0.02147 0.02154 0.02154 0.02156 Eigenvalues --- 0.02157 0.02157 0.02199 0.12291 0.15987 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16062 0.21683 0.21998 0.24407 0.24984 Eigenvalues --- 0.25274 0.27241 0.32876 0.33711 0.33721 Eigenvalues --- 0.33726 0.34297 0.37029 0.37230 0.37232 Eigenvalues --- 0.37564 0.40209 0.42818 0.44792 0.46394 Eigenvalues --- 0.46808 0.47805 RFO step: Lambda=-1.43519134D-02 EMin= 2.36900584D-03 Quartic linear search produced a step of 0.97391. Iteration 1 RMS(Cart)= 0.06935066 RMS(Int)= 0.09806304 Iteration 2 RMS(Cart)= 0.05712403 RMS(Int)= 0.05148246 Iteration 3 RMS(Cart)= 0.05275950 RMS(Int)= 0.01048658 Iteration 4 RMS(Cart)= 0.01118178 RMS(Int)= 0.00046873 Iteration 5 RMS(Cart)= 0.00031031 RMS(Int)= 0.00034700 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00034700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77983 -0.00039 0.00139 -0.00040 0.00099 2.78081 R2 2.56097 -0.00605 0.00652 -0.02721 -0.02071 2.54026 R3 2.05471 0.00036 -0.00013 -0.00081 -0.00094 2.05377 R4 2.78733 0.01212 -0.00786 0.03766 0.02982 2.81715 R5 2.53551 0.00953 0.06664 -0.13062 -0.06398 2.47153 R6 2.75101 0.00829 0.00612 0.02091 0.02704 2.77806 R7 2.55622 0.00419 0.01791 -0.06635 -0.04844 2.50778 R8 2.56828 -0.00945 0.00400 -0.03191 -0.02790 2.54038 R9 2.05496 0.00063 -0.00014 0.00021 0.00007 2.05503 R10 2.74331 0.00066 0.00759 0.00264 0.01021 2.75352 R11 2.05560 0.00048 -0.00047 -0.00059 -0.00107 2.05454 R12 2.05570 0.00058 -0.00025 -0.00049 -0.00074 2.05496 R13 2.02318 0.00436 0.00427 0.00700 0.01128 2.03446 R14 2.02326 0.00419 0.00366 0.00695 0.01061 2.03387 R15 2.03233 0.00263 0.00059 0.00174 0.00232 2.03466 R16 2.03025 0.00282 0.00264 0.00021 0.00285 2.03310 A1 2.11228 0.00383 0.00018 0.01284 0.01292 2.12520 A2 2.06336 -0.00423 -0.01115 -0.01382 -0.02500 2.03836 A3 2.10747 0.00040 0.01092 0.00125 0.01214 2.11961 A4 2.05110 -0.00320 0.00383 -0.00914 -0.00534 2.04576 A5 2.11779 -0.00545 0.01170 -0.03739 -0.02571 2.09208 A6 2.11387 0.00866 -0.01569 0.04697 0.03126 2.14513 A7 2.06865 -0.00526 -0.00130 -0.01961 -0.02091 2.04774 A8 2.10355 0.00911 -0.01026 0.04629 0.03600 2.13955 A9 2.11089 -0.00385 0.01152 -0.02649 -0.01500 2.09589 A10 2.10967 0.00347 0.00192 0.01379 0.01563 2.12530 A11 2.06376 -0.00336 -0.01182 -0.00873 -0.02062 2.04313 A12 2.10883 -0.00010 0.00936 -0.00379 0.00550 2.11433 A13 2.11236 0.00022 -0.00249 0.00030 -0.00225 2.11011 A14 2.10319 0.00187 0.00877 0.00747 0.01623 2.11942 A15 2.06749 -0.00209 -0.00637 -0.00749 -0.01387 2.05362 A16 2.11169 0.00093 -0.00251 0.00216 -0.00043 2.11126 A17 2.10520 0.00151 0.00860 0.00607 0.01468 2.11989 A18 2.06626 -0.00244 -0.00610 -0.00813 -0.01422 2.05203 A19 2.11632 0.00416 0.00594 0.02638 0.03078 2.14710 A20 2.11474 0.00234 0.00942 0.00671 0.01459 2.12933 A21 2.05175 -0.00648 -0.01547 -0.02947 -0.04648 2.00527 A22 2.12990 0.00359 0.00102 0.01876 0.01936 2.14926 A23 2.12652 0.00184 0.01061 -0.00144 0.00876 2.13528 A24 2.02661 -0.00542 -0.01162 -0.01647 -0.02852 1.99810 D1 0.00171 -0.00050 -0.00121 -0.02210 -0.02339 -0.02168 D2 3.11226 -0.00037 -0.00829 -0.00527 -0.01390 3.09835 D3 3.13016 -0.00015 -0.00634 0.00126 -0.00517 3.12499 D4 -0.04248 -0.00001 -0.01342 0.01809 0.00432 -0.03816 D5 -0.00727 0.00018 -0.00275 0.01281 0.01005 0.00278 D6 3.12564 0.00039 -0.00535 0.02700 0.02185 -3.13570 D7 -3.13539 -0.00015 0.00261 -0.01104 -0.00874 3.13905 D8 -0.00248 0.00006 0.00002 0.00315 0.00306 0.00057 D9 0.02092 0.00044 0.00985 0.01254 0.02221 0.04313 D10 -3.10618 0.00035 0.01355 -0.00162 0.01172 -3.09446 D11 -3.08970 0.00057 0.01650 -0.00267 0.01351 -3.07619 D12 0.06638 0.00048 0.02021 -0.01683 0.00302 0.06940 D13 -3.13108 -0.00009 0.01486 -0.02632 -0.01144 3.14066 D14 -0.00840 0.00032 0.01522 0.02967 0.04489 0.03650 D15 -0.02164 -0.00017 0.00782 -0.00995 -0.00212 -0.02376 D16 3.10104 0.00024 0.00818 0.04604 0.05421 -3.12793 D17 -0.03974 -0.00033 -0.01524 0.00542 -0.00988 -0.04962 D18 -3.13543 -0.00050 0.00115 -0.02598 -0.02474 3.12302 D19 3.08730 -0.00013 -0.01910 0.02027 0.00078 3.08808 D20 -0.00839 -0.00030 -0.00271 -0.01113 -0.01407 -0.02247 D21 0.56199 -0.00998 -0.38029 -0.27130 -0.65153 -0.08955 D22 -2.60976 -0.00898 -0.43389 -0.12603 -0.55994 3.11349 D23 -2.56476 -0.01007 -0.37642 -0.28588 -0.66227 3.05615 D24 0.54668 -0.00907 -0.43001 -0.14061 -0.57068 -0.02400 D25 0.03521 0.00013 0.01157 -0.01520 -0.00355 0.03166 D26 -3.08805 -0.00002 0.01919 -0.03284 -0.01358 -3.10163 D27 3.12971 0.00023 -0.00560 0.01690 0.01124 3.14095 D28 0.00645 0.00007 0.00202 -0.00074 0.00121 0.00766 D29 -0.01139 0.00001 -0.00241 0.00643 0.00414 -0.00726 D30 3.13869 -0.00021 0.00008 -0.00752 -0.00735 3.13134 D31 3.11223 0.00020 -0.00979 0.02388 0.01411 3.12634 D32 -0.02086 -0.00002 -0.00730 0.00992 0.00262 -0.01825 Item Value Threshold Converged? Maximum Force 0.012117 0.000450 NO RMS Force 0.004238 0.000300 NO Maximum Displacement 1.015391 0.001800 NO RMS Displacement 0.175570 0.001200 NO Predicted change in Energy=-1.655986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.630724 0.498790 -0.074947 2 6 0 -3.160988 0.428272 -0.056490 3 6 0 -2.417490 1.718113 0.020429 4 6 0 -3.212535 2.950000 0.127704 5 6 0 -4.556397 2.929800 0.099578 6 6 0 -5.283936 1.671275 -0.000152 7 1 0 -5.165521 -0.444566 -0.147197 8 1 0 -2.665576 3.887013 0.201465 9 1 0 -5.138269 3.847201 0.142413 10 1 0 -6.370366 1.717241 -0.008764 11 6 0 -1.092303 1.782076 -0.009181 12 6 0 -2.564377 -0.735311 -0.082384 13 1 0 -1.493676 -0.848237 -0.071588 14 1 0 -3.109601 -1.660298 -0.150394 15 1 0 -0.462668 0.908802 -0.009675 16 1 0 -0.565726 2.720242 0.021409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471543 0.000000 3 C 2.528686 1.490770 0.000000 4 C 2.839147 2.528971 1.470085 0.000000 5 C 2.438400 2.868653 2.459548 1.344309 0.000000 6 C 1.344247 2.460720 2.866903 2.437660 1.457101 7 H 1.086807 2.188202 3.500994 3.925915 3.437773 8 H 3.926610 3.503550 2.190536 1.087473 2.121755 9 H 3.393627 3.954526 3.456954 2.124532 1.087214 10 H 2.124936 3.458877 3.952984 3.392670 2.184610 11 C 3.764515 2.472748 1.327060 2.424494 3.650898 12 C 2.406835 1.307876 2.459967 3.747768 4.175440 13 H 3.414025 2.099912 2.729112 4.173823 4.866531 14 H 2.642190 2.091311 3.452805 4.619825 4.819202 15 H 4.188682 2.741173 2.115943 3.427408 4.566726 16 H 4.633395 3.463319 2.105539 2.658888 3.996935 6 7 8 9 10 6 C 0.000000 7 H 2.124248 0.000000 8 H 3.435979 5.013369 0.000000 9 H 2.185452 4.301614 2.473718 0.000000 10 H 1.087436 2.478755 4.298555 2.465289 0.000000 11 C 4.193107 4.644146 2.636346 4.545059 5.278461 12 C 3.632413 2.618146 4.632137 5.260691 4.528353 13 H 4.551826 3.694741 4.885745 5.947772 5.510692 14 H 3.981166 2.388476 5.576166 5.876544 4.696851 15 H 4.881196 4.895645 3.710407 5.524360 5.962756 16 H 4.833457 5.585925 2.408972 4.710926 5.890736 11 12 13 14 15 11 C 0.000000 12 C 2.917121 0.000000 13 H 2.661492 1.076693 0.000000 14 H 3.992415 1.075870 1.810212 0.000000 15 H 1.076590 2.669377 2.038135 3.691386 0.000000 16 H 1.076278 3.993272 3.688330 5.068525 1.814635 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 -0.694553 1.414525 0.023418 2 6 0 0.619088 0.751629 0.004584 3 6 0 0.630493 -0.739097 0.002998 4 6 0 -0.669771 -1.423893 -0.035966 5 6 0 -1.829004 -0.743607 -0.012330 6 6 0 -1.841314 0.713207 0.013850 7 1 0 -0.694664 2.501197 0.040567 8 1 0 -0.655994 -2.511113 -0.054955 9 1 0 -2.787480 -1.256726 -0.004328 10 1 0 -2.809460 1.208319 0.022398 11 6 0 1.753454 -1.445296 0.039448 12 6 0 1.710937 1.470583 -0.034303 13 1 0 2.698239 1.041292 -0.048880 14 1 0 1.692611 2.546206 -0.020367 15 1 0 2.730731 -0.996178 -0.008199 16 1 0 1.750038 -2.521298 0.063576 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2342138 2.3955976 1.3767590 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 187.3580170424 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000478 -0.000092 Ang= 0.06 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) = 0.901981647525E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002168740 0.002183057 -0.000282951 2 6 -0.020974347 0.042777965 0.003921838 3 6 -0.020293560 -0.001477017 0.000530191 4 6 -0.001249261 0.001076594 -0.003678261 5 6 -0.002668928 0.001182927 -0.000036050 6 6 -0.002780840 0.001405117 -0.000024196 7 1 -0.000532096 -0.001639081 -0.000168734 8 1 0.001540097 0.000689976 0.000655561 9 1 -0.001542363 0.000352621 0.000945701 10 1 -0.001050642 0.000995151 -0.000050592 11 6 0.017745235 0.001420094 0.004060426 12 6 0.021062195 -0.039889776 -0.003959570 13 1 0.003463988 -0.003750614 0.000734325 14 1 0.001164510 -0.005746670 0.000672087 15 1 0.003769898 -0.000450710 -0.003030855 16 1 0.004514853 0.000870366 -0.000288920 ------------------------------------------------------------------- Cartesian Forces: Max 0.042777965 RMS 0.010453767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055708175 RMS 0.007517045 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 4 5 DE= -9.76D-03 DEPred=-1.66D-02 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.4000D+00 3.7127D+00 Trust test= 5.90D-01 RLast= 1.24D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00242 0.00259 0.01513 0.01532 Eigenvalues --- 0.01738 0.02128 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02238 0.10314 0.15981 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16060 0.21346 0.21999 0.24357 0.24705 Eigenvalues --- 0.25008 0.27208 0.32527 0.33712 0.33720 Eigenvalues --- 0.33727 0.33991 0.37059 0.37230 0.37232 Eigenvalues --- 0.37571 0.41529 0.43797 0.44688 0.46391 Eigenvalues --- 0.46701 0.54181 RFO step: Lambda=-9.47281667D-03 EMin= 2.38089105D-03 Quartic linear search produced a step of -0.20430. Iteration 1 RMS(Cart)= 0.06166036 RMS(Int)= 0.00164853 Iteration 2 RMS(Cart)= 0.00209102 RMS(Int)= 0.00035337 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00035337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78081 0.00648 -0.00020 0.02625 0.02608 2.80689 R2 2.54026 0.00398 0.00423 -0.01522 -0.01103 2.52923 R3 2.05377 0.00170 0.00019 0.00144 0.00163 2.05540 R4 2.81715 0.00380 -0.00609 0.04757 0.04156 2.85870 R5 2.47153 0.05571 0.01307 0.12630 0.13938 2.61090 R6 2.77806 0.00472 -0.00552 0.04399 0.03850 2.81656 R7 2.50778 0.02607 0.00990 0.02685 0.03674 2.54452 R8 2.54038 0.00437 0.00570 -0.02205 -0.01638 2.52399 R9 2.05503 0.00141 -0.00001 0.00172 0.00170 2.05673 R10 2.75352 0.00023 -0.00209 0.01803 0.01587 2.76940 R11 2.05454 0.00116 0.00022 0.00042 0.00063 2.05517 R12 2.05496 0.00109 0.00015 0.00071 0.00086 2.05582 R13 2.03446 0.00257 -0.00230 0.01857 0.01627 2.05073 R14 2.03387 0.00296 -0.00217 0.01856 0.01640 2.05027 R15 2.03466 0.00385 -0.00047 0.01447 0.01400 2.04865 R16 2.03310 0.00431 -0.00058 0.01655 0.01596 2.04906 A1 2.12520 0.00220 -0.00264 0.02311 0.02044 2.14564 A2 2.03836 -0.00145 0.00511 -0.03449 -0.02937 2.00899 A3 2.11961 -0.00074 -0.00248 0.01133 0.00886 2.12847 A4 2.04576 -0.00206 0.00109 -0.01660 -0.01542 2.03034 A5 2.09208 0.00196 0.00525 -0.01071 -0.00552 2.08656 A6 2.14513 0.00011 -0.00639 0.02751 0.02107 2.16620 A7 2.04774 -0.00082 0.00427 -0.02314 -0.01876 2.02898 A8 2.13955 0.00045 -0.00735 0.03190 0.02447 2.16402 A9 2.09589 0.00038 0.00307 -0.00879 -0.00580 2.09008 A10 2.12530 0.00196 -0.00319 0.02387 0.02064 2.14593 A11 2.04313 -0.00195 0.00421 -0.03282 -0.02864 2.01449 A12 2.11433 0.00001 -0.00112 0.00948 0.00833 2.12266 A13 2.11011 -0.00058 0.00046 -0.00458 -0.00423 2.10588 A14 2.11942 0.00138 -0.00332 0.02429 0.02103 2.14045 A15 2.05362 -0.00080 0.00283 -0.01967 -0.01677 2.03685 A16 2.11126 -0.00068 0.00009 -0.00295 -0.00299 2.10828 A17 2.11989 0.00131 -0.00300 0.02277 0.01983 2.13972 A18 2.05203 -0.00063 0.00291 -0.01984 -0.01686 2.03517 A19 2.14710 0.00156 -0.00629 0.03875 0.03109 2.17819 A20 2.12933 0.00288 -0.00298 0.03322 0.02887 2.15820 A21 2.00527 -0.00429 0.00950 -0.06746 -0.05934 1.94593 A22 2.14926 0.00189 -0.00396 0.03323 0.02827 2.17753 A23 2.13528 0.00308 -0.00179 0.03144 0.02864 2.16392 A24 1.99810 -0.00492 0.00583 -0.06228 -0.05746 1.94064 D1 -0.02168 -0.00027 0.00478 -0.02304 -0.01825 -0.03993 D2 3.09835 0.00003 0.00284 -0.01264 -0.00984 3.08851 D3 3.12499 -0.00011 0.00106 -0.01035 -0.00930 3.11569 D4 -0.03816 0.00020 -0.00088 0.00006 -0.00090 -0.03906 D5 0.00278 0.00023 -0.00205 0.01131 0.00926 0.01204 D6 -3.13570 0.00029 -0.00446 0.01780 0.01340 -3.12230 D7 3.13905 0.00006 0.00179 -0.00210 -0.00039 3.13866 D8 0.00057 0.00012 -0.00062 0.00439 0.00376 0.00433 D9 0.04313 -0.00016 -0.00454 0.01643 0.01184 0.05498 D10 -3.09446 0.00015 -0.00239 0.02547 0.02312 -3.07134 D11 -3.07619 -0.00050 -0.00276 0.00622 0.00340 -3.07279 D12 0.06940 -0.00020 -0.00062 0.01526 0.01467 0.08407 D13 3.14066 0.00060 0.00234 0.05356 0.05583 -3.08669 D14 0.03650 -0.00098 -0.00917 -0.02719 -0.03639 0.00011 D15 -0.02376 0.00090 0.00043 0.06397 0.06443 0.04066 D16 -3.12793 -0.00068 -0.01108 -0.01678 -0.02779 3.12747 D17 -0.04962 0.00051 0.00202 -0.00081 0.00107 -0.04855 D18 3.12302 -0.00030 0.00505 -0.02016 -0.01508 3.10794 D19 3.08808 0.00022 -0.00016 -0.00951 -0.00963 3.07846 D20 -0.02247 -0.00060 0.00288 -0.02887 -0.02577 -0.04824 D21 -0.08955 0.00247 0.13311 -0.03091 0.10209 0.01254 D22 3.11349 -0.00045 0.11439 -0.12222 -0.00788 3.10561 D23 3.05615 0.00278 0.13530 -0.02160 0.11376 -3.11327 D24 -0.02400 -0.00013 0.11659 -0.11291 0.00379 -0.02021 D25 0.03166 -0.00061 0.00072 -0.01135 -0.01060 0.02107 D26 -3.10163 -0.00082 0.00277 -0.01788 -0.01512 -3.11675 D27 3.14095 0.00021 -0.00230 0.00806 0.00590 -3.13633 D28 0.00766 0.00000 -0.00025 0.00154 0.00138 0.00904 D29 -0.00726 0.00026 -0.00085 0.00689 0.00610 -0.00116 D30 3.13134 0.00020 0.00150 0.00072 0.00226 3.13360 D31 3.12634 0.00047 -0.00288 0.01337 0.01054 3.13688 D32 -0.01825 0.00042 -0.00053 0.00720 0.00669 -0.01155 Item Value Threshold Converged? Maximum Force 0.055708 0.000450 NO RMS Force 0.007517 0.000300 NO Maximum Displacement 0.271046 0.001800 NO RMS Displacement 0.062351 0.001200 NO Predicted change in Energy=-5.877015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.647442 0.521884 -0.092727 2 6 0 -3.165847 0.423736 -0.054139 3 6 0 -2.408772 1.730750 0.029498 4 6 0 -3.235858 2.965989 0.137118 5 6 0 -4.571060 2.951297 0.106200 6 6 0 -5.301928 1.686567 -0.012054 7 1 0 -5.170792 -0.427754 -0.178267 8 1 0 -2.677429 3.895612 0.229408 9 1 0 -5.169093 3.857910 0.162518 10 1 0 -6.387877 1.750598 -0.023268 11 6 0 -1.066129 1.826503 -0.005321 12 6 0 -2.564429 -0.819874 -0.079335 13 1 0 -1.496540 -0.991668 -0.006033 14 1 0 -3.109664 -1.755944 -0.126636 15 1 0 -0.387678 0.985707 -0.107416 16 1 0 -0.529614 2.769102 0.022679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485344 0.000000 3 C 2.547144 1.512760 0.000000 4 C 2.831792 2.550398 1.490460 0.000000 5 C 2.438740 2.896359 2.484172 1.335641 0.000000 6 C 1.338412 2.481805 2.893792 2.434711 1.465501 7 H 1.087669 2.181799 3.511561 3.919302 3.443629 8 H 3.920047 3.517510 2.190610 1.088375 2.119611 9 H 3.386199 3.981644 3.487389 2.129217 1.087549 10 H 2.131590 3.484680 3.979505 3.382030 2.181574 11 C 3.812542 2.525659 1.346503 2.454881 3.682681 12 C 2.477789 1.381631 2.557686 3.851029 4.275830 13 H 3.496647 2.189125 2.871408 4.325363 5.001224 14 H 2.748529 2.181609 3.559868 4.730977 4.934370 15 H 4.284967 2.834938 2.158391 3.477563 4.627079 16 H 4.692528 3.529359 2.146965 2.715809 4.046413 6 7 8 9 10 6 C 0.000000 7 H 2.124894 0.000000 8 H 3.438921 5.007450 0.000000 9 H 2.182396 4.299192 2.492846 0.000000 10 H 1.087893 2.500107 4.293292 2.441458 0.000000 11 C 4.238115 4.686133 2.632983 4.581386 5.322320 12 C 3.712233 2.637551 4.726934 5.359518 4.607518 13 H 4.653381 3.721262 5.033432 6.085595 5.607629 14 H 4.082895 2.452551 5.679233 5.986670 4.801376 15 H 4.964892 4.988093 3.718059 5.584294 6.049342 16 H 4.893677 5.639220 2.434106 4.767581 5.946320 11 12 13 14 15 11 C 0.000000 12 C 3.041989 0.000000 13 H 2.850849 1.084100 0.000000 14 H 4.126097 1.084317 1.789086 0.000000 15 H 1.085199 2.828278 2.269331 3.863447 0.000000 16 H 1.084955 4.126940 3.883190 5.211046 1.793759 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 -0.663810 1.429998 0.039056 2 6 0 0.649189 0.736517 0.002148 3 6 0 0.609391 -0.775712 -0.002705 4 6 0 -0.743659 -1.399468 -0.043363 5 6 0 -1.873136 -0.686961 -0.019868 6 6 0 -1.832199 0.777367 0.022098 7 1 0 -0.611483 2.516037 0.067444 8 1 0 -0.755808 -2.487177 -0.079466 9 1 0 -2.857949 -1.148321 -0.027032 10 1 0 -2.790884 1.291510 0.031655 11 6 0 1.704556 -1.557692 0.044112 12 6 0 1.812153 1.481199 -0.041065 13 1 0 2.810145 1.064988 -0.118873 14 1 0 1.837753 2.565176 -0.050181 15 1 0 2.724703 -1.192036 0.101145 16 1 0 1.668612 -2.641671 0.072830 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1170373 2.3301792 1.3343758 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 185.6357315610 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.000553 0.000109 0.017942 Ang= -2.06 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) = 0.911924340260E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.015616879 -0.010051419 -0.000299200 2 6 0.020089539 -0.024050978 0.000349830 3 6 -0.007728177 -0.009259679 -0.000364677 4 6 0.018413307 -0.008393603 -0.001136298 5 6 -0.012494227 -0.005359781 -0.000766117 6 6 -0.001158314 0.010586578 0.000934796 7 1 -0.001392069 -0.001017013 -0.000323116 8 1 0.000817339 0.000906758 0.000225430 9 1 -0.000015604 0.000899846 0.000524144 10 1 -0.000576502 -0.000665202 -0.000422003 11 6 -0.004443735 -0.002591403 -0.003166848 12 6 -0.016009855 0.039301654 0.004432098 13 1 -0.003766140 0.004831874 -0.001737849 14 1 -0.000752534 0.005676107 -0.000922621 15 1 -0.004045968 0.001012822 0.001272696 16 1 -0.002553939 -0.001826562 0.001399735 ------------------------------------------------------------------- Cartesian Forces: Max 0.039301654 RMS 0.009300558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053802082 RMS 0.007808526 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 9.94D-04 DEPred=-5.88D-03 R=-1.69D-01 Trust test=-1.69D-01 RLast= 2.80D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55518. Iteration 1 RMS(Cart)= 0.03463581 RMS(Int)= 0.00051767 Iteration 2 RMS(Cart)= 0.00060161 RMS(Int)= 0.00009612 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80689 -0.01117 -0.01448 0.00000 -0.01449 2.79241 R2 2.52923 0.00721 0.00612 0.00000 0.00613 2.53537 R3 2.05540 0.00158 -0.00090 0.00000 -0.00090 2.05449 R4 2.85870 -0.02356 -0.02307 0.00000 -0.02309 2.83561 R5 2.61090 -0.05380 -0.07738 0.00000 -0.07738 2.53353 R6 2.81656 -0.01166 -0.02138 0.00000 -0.02139 2.79517 R7 2.54452 -0.01124 -0.02040 0.00000 -0.02040 2.52412 R8 2.52399 0.01093 0.00909 0.00000 0.00910 2.53310 R9 2.05673 0.00121 -0.00095 0.00000 -0.00095 2.05579 R10 2.76940 -0.00385 -0.00881 0.00000 -0.00879 2.76060 R11 2.05517 0.00079 -0.00035 0.00000 -0.00035 2.05482 R12 2.05582 0.00054 -0.00048 0.00000 -0.00048 2.05534 R13 2.05073 -0.00343 -0.00903 0.00000 -0.00903 2.04170 R14 2.05027 -0.00281 -0.00910 0.00000 -0.00910 2.04116 R15 2.04865 -0.00459 -0.00777 0.00000 -0.00777 2.04088 R16 2.04906 -0.00448 -0.00886 0.00000 -0.00886 2.04020 A1 2.14564 -0.00316 -0.01135 0.00000 -0.01134 2.13430 A2 2.00899 0.00233 0.01631 0.00000 0.01631 2.02529 A3 2.12847 0.00084 -0.00492 0.00000 -0.00492 2.12355 A4 2.03034 0.00695 0.00856 0.00000 0.00854 2.03888 A5 2.08656 0.00135 0.00306 0.00000 0.00308 2.08964 A6 2.16620 -0.00830 -0.01170 0.00000 -0.01168 2.15452 A7 2.02898 0.00424 0.01041 0.00000 0.01039 2.03937 A8 2.16402 -0.00662 -0.01359 0.00000 -0.01356 2.15045 A9 2.09008 0.00238 0.00322 0.00000 0.00324 2.09333 A10 2.14593 -0.00304 -0.01146 0.00000 -0.01145 2.13449 A11 2.01449 0.00128 0.01590 0.00000 0.01591 2.03040 A12 2.12266 0.00175 -0.00463 0.00000 -0.00462 2.11804 A13 2.10588 -0.00222 0.00235 0.00000 0.00238 2.10826 A14 2.14045 0.00058 -0.01168 0.00000 -0.01169 2.12876 A15 2.03685 0.00164 0.00931 0.00000 0.00930 2.04615 A16 2.10828 -0.00278 0.00166 0.00000 0.00169 2.10997 A17 2.13972 0.00064 -0.01101 0.00000 -0.01103 2.12869 A18 2.03517 0.00214 0.00936 0.00000 0.00935 2.04451 A19 2.17819 -0.00242 -0.01726 0.00000 -0.01688 2.16131 A20 2.15820 -0.00018 -0.01603 0.00000 -0.01564 2.14256 A21 1.94593 0.00267 0.03294 0.00000 0.03333 1.97926 A22 2.17753 -0.00312 -0.01569 0.00000 -0.01543 2.16210 A23 2.16392 -0.00200 -0.01590 0.00000 -0.01564 2.14828 A24 1.94064 0.00521 0.03190 0.00000 0.03216 1.97280 D1 -0.03993 -0.00009 0.01013 0.00000 0.01013 -0.02980 D2 3.08851 0.00018 0.00546 0.00000 0.00549 3.09400 D3 3.11569 -0.00027 0.00517 0.00000 0.00518 3.12086 D4 -0.03906 0.00000 0.00050 0.00000 0.00054 -0.03853 D5 0.01204 -0.00011 -0.00514 0.00000 -0.00514 0.00690 D6 -3.12230 -0.00020 -0.00744 0.00000 -0.00747 -3.12977 D7 3.13866 0.00009 0.00022 0.00000 0.00025 3.13892 D8 0.00433 0.00000 -0.00208 0.00000 -0.00208 0.00225 D9 0.05498 0.00031 -0.00658 0.00000 -0.00656 0.04842 D10 -3.07134 0.00001 -0.01284 0.00000 -0.01284 -3.08418 D11 -3.07279 -0.00006 -0.00189 0.00000 -0.00186 -3.07465 D12 0.08407 -0.00037 -0.00815 0.00000 -0.00814 0.07593 D13 -3.08669 -0.00155 -0.03100 0.00000 -0.03099 -3.11768 D14 0.00011 0.00061 0.02020 0.00000 0.02021 0.02032 D15 0.04066 -0.00113 -0.03577 0.00000 -0.03578 0.00488 D16 3.12747 0.00104 0.01543 0.00000 0.01542 -3.14030 D17 -0.04855 0.00007 -0.00059 0.00000 -0.00056 -0.04911 D18 3.10794 -0.00021 0.00837 0.00000 0.00836 3.11630 D19 3.07846 0.00027 0.00534 0.00000 0.00535 3.08381 D20 -0.04824 0.00000 0.01431 0.00000 0.01426 -0.03398 D21 0.01254 -0.00066 -0.05668 0.00000 -0.05666 -0.04412 D22 3.10561 0.00132 0.00438 0.00000 0.00440 3.11001 D23 -3.11327 -0.00099 -0.06316 0.00000 -0.06318 3.10673 D24 -0.02021 0.00099 -0.00210 0.00000 -0.00212 -0.02233 D25 0.02107 -0.00023 0.00588 0.00000 0.00587 0.02694 D26 -3.11675 -0.00032 0.00840 0.00000 0.00840 -3.10835 D27 -3.13633 0.00005 -0.00328 0.00000 -0.00332 -3.13964 D28 0.00904 -0.00004 -0.00077 0.00000 -0.00079 0.00825 D29 -0.00116 0.00010 -0.00339 0.00000 -0.00341 -0.00456 D30 3.13360 0.00018 -0.00125 0.00000 -0.00127 3.13233 D31 3.13688 0.00018 -0.00585 0.00000 -0.00586 3.13102 D32 -0.01155 0.00026 -0.00372 0.00000 -0.00372 -0.01528 Item Value Threshold Converged? Maximum Force 0.053802 0.000450 NO RMS Force 0.007809 0.000300 NO Maximum Displacement 0.150770 0.001800 NO RMS Displacement 0.034625 0.001200 NO Predicted change in Energy=-2.099504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.638437 0.509127 -0.082905 2 6 0 -3.163334 0.426348 -0.055481 3 6 0 -2.413818 1.723831 0.024454 4 6 0 -3.223115 2.957263 0.131912 5 6 0 -4.563132 2.939488 0.102535 6 6 0 -5.292176 1.678172 -0.005425 7 1 0 -5.168201 -0.437032 -0.161115 8 1 0 -2.671051 3.891057 0.213913 9 1 0 -5.152215 3.852148 0.151430 10 1 0 -6.378429 1.732196 -0.015220 11 6 0 -1.080772 1.801855 -0.007449 12 6 0 -2.564173 -0.772729 -0.081018 13 1 0 -1.493892 -0.911884 -0.042153 14 1 0 -3.109216 -1.702821 -0.139778 15 1 0 -0.428754 0.941587 -0.053478 16 1 0 -0.549439 2.741810 0.022005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477678 0.000000 3 C 2.536920 1.500541 0.000000 4 C 2.835957 2.538546 1.479142 0.000000 5 C 2.438589 2.881020 2.470520 1.340457 0.000000 6 C 1.341658 2.470129 2.878875 2.436380 1.460848 7 H 1.087190 2.185423 3.505765 3.923068 3.440422 8 H 3.923795 3.509861 2.190647 1.087875 2.120816 9 H 3.390379 3.966682 3.470543 2.126647 1.087363 10 H 2.127922 3.470402 3.964818 3.387985 2.183282 11 C 3.786003 2.496275 1.335709 2.438037 3.665125 12 C 2.438387 1.340684 2.503306 3.793729 4.220200 13 H 3.450955 2.139644 2.792435 4.241557 4.926889 14 H 2.689696 2.131525 3.500356 4.669386 4.870690 15 H 4.231940 2.782697 2.135055 3.450474 4.594457 16 H 4.660019 3.492823 2.124193 2.684593 4.019365 6 7 8 9 10 6 C 0.000000 7 H 2.124547 0.000000 8 H 3.437334 5.010864 0.000000 9 H 2.184116 4.300582 2.482255 0.000000 10 H 1.087639 2.488270 4.296258 2.454704 0.000000 11 C 4.213221 4.662971 2.634911 4.561315 5.298120 12 C 3.668056 2.626799 4.674325 5.304855 4.563719 13 H 4.597467 3.706775 4.951719 6.009725 5.554330 14 H 4.026721 2.417043 5.622149 5.925903 4.743692 15 H 4.919120 4.937057 3.714670 5.551976 6.002096 16 H 4.860620 5.609949 2.420503 4.736575 5.915896 11 12 13 14 15 11 C 0.000000 12 C 2.972267 0.000000 13 H 2.745223 1.079988 0.000000 14 H 4.051524 1.079628 1.801217 0.000000 15 H 1.080420 2.738549 2.137757 3.766327 0.000000 16 H 1.080138 4.052375 3.774332 5.131605 1.805842 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 -0.681438 1.421354 0.030311 2 6 0 0.632224 0.745259 0.003471 3 6 0 0.621447 -0.755241 0.000520 4 6 0 -0.702470 -1.413674 -0.039141 5 6 0 -1.848758 -0.719200 -0.015617 6 6 0 -1.837862 0.741234 0.017454 7 1 0 -0.658569 2.508079 0.052409 8 1 0 -0.699954 -2.501223 -0.065652 9 1 0 -2.819173 -1.209761 -0.014362 10 1 0 -2.801998 1.244543 0.026439 11 6 0 1.732874 -1.494943 0.041595 12 6 0 1.755390 1.476188 -0.037441 13 1 0 2.747993 1.052784 -0.080373 14 1 0 1.756461 2.555809 -0.033897 15 1 0 2.731048 -1.081474 0.040699 16 1 0 1.715751 -2.574626 0.067823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1817218 2.3660127 1.3576468 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 186.5793675332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000212 0.000042 0.007849 Ang= -0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000342 -0.000068 -0.010093 Ang= 1.16 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) = 0.877577752240E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.006014395 -0.003254479 -0.000328238 2 6 -0.000012069 0.009195415 0.002116868 3 6 -0.014441671 -0.005340822 0.000213006 4 6 0.007516190 -0.003346760 -0.002565169 5 6 -0.006972135 -0.001772334 -0.000341121 6 6 -0.002001924 0.005487627 0.000375627 7 1 -0.000908395 -0.001355271 -0.000236740 8 1 0.001216309 0.000776966 0.000464179 9 1 -0.000858365 0.000586860 0.000754228 10 1 -0.000831652 0.000255279 -0.000210829 11 6 0.007455520 -0.000565793 0.000850433 12 6 0.002182836 -0.000464029 -0.000039269 13 1 -0.000106159 0.000151156 -0.000308154 14 1 0.000303899 -0.000425072 0.000008869 15 1 0.000156561 0.000431129 -0.001196065 16 1 0.001286661 -0.000359871 0.000442375 ------------------------------------------------------------------- Cartesian Forces: Max 0.014441671 RMS 0.003554772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009048116 RMS 0.002098254 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00240 0.00256 0.01507 0.01526 Eigenvalues --- 0.01682 0.02146 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02205 0.13218 0.15960 Eigenvalues --- 0.15996 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.16087 0.21988 0.22003 0.24319 0.24995 Eigenvalues --- 0.26408 0.27025 0.32971 0.33711 0.33721 Eigenvalues --- 0.33725 0.34363 0.37097 0.37229 0.37233 Eigenvalues --- 0.37537 0.42242 0.44673 0.46160 0.46394 Eigenvalues --- 0.47108 0.82541 RFO step: Lambda=-1.37396614D-03 EMin= 2.37947614D-03 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.02592718 RMS(Int)= 0.00074719 Iteration 2 RMS(Cart)= 0.00071756 RMS(Int)= 0.00023634 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79241 -0.00167 0.00000 -0.01129 -0.01129 2.78112 R2 2.53537 0.00535 0.00000 0.01529 0.01528 2.55065 R3 2.05449 0.00164 0.00000 0.00575 0.00575 2.06024 R4 2.83561 -0.00905 0.00000 -0.02833 -0.02832 2.80729 R5 2.53353 0.00173 -0.00001 0.00424 0.00423 2.53776 R6 2.79517 -0.00280 0.00000 -0.01303 -0.01303 2.78214 R7 2.52412 0.00885 0.00000 0.03760 0.03760 2.56172 R8 2.53310 0.00720 0.00000 0.01952 0.01952 2.55261 R9 2.05579 0.00132 0.00000 0.00476 0.00476 2.06055 R10 2.76060 -0.00164 0.00000 -0.00796 -0.00798 2.75262 R11 2.05482 0.00099 0.00000 0.00376 0.00376 2.05858 R12 2.05534 0.00085 0.00000 0.00327 0.00327 2.05861 R13 2.04170 -0.00020 0.00000 -0.00162 -0.00162 2.04008 R14 2.04116 0.00033 0.00000 -0.00012 -0.00012 2.04104 R15 2.04088 -0.00014 0.00000 -0.00159 -0.00159 2.03929 R16 2.04020 0.00021 0.00000 -0.00080 -0.00080 2.03940 A1 2.13430 -0.00029 0.00000 -0.00296 -0.00297 2.13133 A2 2.02529 0.00027 0.00000 0.00495 0.00496 2.03025 A3 2.12355 0.00001 0.00000 -0.00201 -0.00201 2.12154 A4 2.03888 0.00216 0.00000 0.00808 0.00804 2.04692 A5 2.08964 0.00180 0.00000 0.00723 0.00717 2.09681 A6 2.15452 -0.00395 0.00000 -0.01500 -0.01506 2.13945 A7 2.03937 0.00153 0.00000 0.00517 0.00519 2.04456 A8 2.15045 -0.00294 0.00000 -0.01113 -0.01114 2.13931 A9 2.09333 0.00140 0.00000 0.00592 0.00591 2.09923 A10 2.13449 -0.00033 0.00000 -0.00273 -0.00283 2.13166 A11 2.03040 -0.00048 0.00000 0.00004 -0.00005 2.03036 A12 2.11804 0.00082 0.00000 0.00321 0.00313 2.12117 A13 2.10826 -0.00137 0.00000 -0.00281 -0.00284 2.10542 A14 2.12876 0.00106 0.00000 0.00169 0.00170 2.13046 A15 2.04615 0.00032 0.00000 0.00115 0.00116 2.04730 A16 2.10997 -0.00169 0.00000 -0.00454 -0.00457 2.10540 A17 2.12869 0.00105 0.00000 0.00141 0.00143 2.13012 A18 2.04451 0.00064 0.00000 0.00313 0.00314 2.04766 A19 2.16131 -0.00034 0.00000 -0.00442 -0.00450 2.15681 A20 2.14256 0.00148 0.00000 0.00646 0.00637 2.14893 A21 1.97926 -0.00113 0.00001 -0.00180 -0.00188 1.97738 A22 2.16210 -0.00049 0.00000 -0.00570 -0.00684 2.15526 A23 2.14828 0.00073 0.00000 0.00120 0.00006 2.14834 A24 1.97280 -0.00024 0.00001 0.00476 0.00363 1.97643 D1 -0.02980 -0.00019 0.00000 -0.01188 -0.01196 -0.04176 D2 3.09400 0.00008 0.00000 0.00654 0.00666 3.10066 D3 3.12086 -0.00018 0.00000 -0.00966 -0.00975 3.11111 D4 -0.03853 0.00010 0.00000 0.00877 0.00887 -0.02966 D5 0.00690 0.00008 0.00000 0.00601 0.00598 0.01288 D6 -3.12977 0.00008 0.00000 0.00584 0.00581 -3.12395 D7 3.13892 0.00007 0.00000 0.00369 0.00370 -3.14057 D8 0.00225 0.00007 0.00000 0.00353 0.00353 0.00579 D9 0.04842 0.00005 0.00000 0.00263 0.00264 0.05106 D10 -3.08418 0.00008 0.00000 0.00734 0.00732 -3.07686 D11 -3.07465 -0.00030 0.00000 -0.01681 -0.01673 -3.09138 D12 0.07593 -0.00027 0.00000 -0.01210 -0.01204 0.06389 D13 -3.11768 -0.00044 -0.00001 -0.09466 -0.09459 3.07092 D14 0.02032 -0.00019 0.00000 0.00024 0.00024 0.02056 D15 0.00488 -0.00008 -0.00001 -0.07469 -0.07469 -0.06980 D16 -3.14030 0.00017 0.00000 0.02021 0.02014 -3.12016 D17 -0.04911 0.00030 0.00000 0.01363 0.01367 -0.03544 D18 3.11630 -0.00027 0.00000 -0.01108 -0.01104 3.10526 D19 3.08381 0.00024 0.00000 0.00899 0.00901 3.09282 D20 -0.03398 -0.00032 0.00000 -0.01572 -0.01570 -0.04968 D21 -0.04412 0.00101 -0.00001 0.06194 0.06194 0.01782 D22 3.11001 0.00040 0.00000 0.03606 0.03607 -3.13711 D23 3.10673 0.00105 -0.00001 0.06679 0.06677 -3.10968 D24 -0.02233 0.00044 0.00000 0.04091 0.04090 0.01857 D25 0.02694 -0.00044 0.00000 -0.02052 -0.02052 0.00641 D26 -3.10835 -0.00059 0.00000 -0.02669 -0.02672 -3.13507 D27 -3.13964 0.00013 0.00000 0.00537 0.00541 -3.13423 D28 0.00825 -0.00002 0.00000 -0.00081 -0.00079 0.00747 D29 -0.00456 0.00019 0.00000 0.01050 0.01047 0.00591 D30 3.13233 0.00020 0.00000 0.01065 0.01063 -3.14023 D31 3.13102 0.00034 0.00000 0.01639 0.01639 -3.13578 D32 -0.01528 0.00035 0.00000 0.01655 0.01654 0.00126 Item Value Threshold Converged? Maximum Force 0.009048 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.093312 0.001800 NO RMS Displacement 0.025834 0.001200 NO Predicted change in Energy=-7.099788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640190 0.509036 -0.077286 2 6 0 -3.170910 0.436499 -0.034012 3 6 0 -2.427487 1.720860 0.033920 4 6 0 -3.225461 2.955165 0.118997 5 6 0 -4.575958 2.940731 0.095197 6 6 0 -5.303008 1.682857 -0.009270 7 1 0 -5.169029 -0.441032 -0.156695 8 1 0 -2.666515 3.887571 0.203630 9 1 0 -5.165201 3.855189 0.152221 10 1 0 -6.391059 1.734054 -0.025165 11 6 0 -1.073626 1.782938 0.004307 12 6 0 -2.553719 -0.755967 -0.057286 13 1 0 -1.481241 -0.870756 -0.091532 14 1 0 -3.084699 -1.693000 -0.125896 15 1 0 -0.437994 0.915033 -0.086073 16 1 0 -0.524056 2.711235 0.057167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471706 0.000000 3 C 2.525260 1.485556 0.000000 4 C 2.832584 2.523900 1.472247 0.000000 5 C 2.438650 2.874376 2.471391 1.350785 0.000000 6 C 1.349745 2.469791 2.876097 2.439554 1.456626 7 H 1.090232 2.185770 3.496593 3.922705 3.442601 8 H 3.922857 3.495824 2.186453 1.090396 2.134066 9 H 3.394857 3.962238 3.473390 2.138631 1.089355 10 H 2.137505 3.471755 3.964034 3.396013 2.182921 11 C 3.788121 2.492582 1.355606 2.453093 3.689861 12 C 2.440081 1.342923 2.481718 3.775555 4.216430 13 H 3.447171 2.137102 2.761809 4.210023 4.913204 14 H 2.696456 2.133223 3.480216 4.656740 4.872801 15 H 4.221772 2.774984 2.149846 3.460371 4.610755 16 H 4.670151 3.491214 2.145794 2.713100 4.058574 6 7 8 9 10 6 C 0.000000 7 H 2.133211 0.000000 8 H 3.443426 5.012904 0.000000 9 H 2.182681 4.307315 2.499424 0.000000 10 H 1.089370 2.498330 4.308388 2.456300 0.000000 11 C 4.230588 4.663077 2.646981 4.588801 5.317739 12 C 3.675427 2.636079 4.652231 5.303442 4.574539 13 H 4.597131 3.713313 4.912603 5.997128 5.558394 14 H 4.041152 2.431626 5.605911 5.931968 4.763072 15 H 4.925832 4.922052 3.726422 5.572055 6.009450 16 H 4.888799 5.617677 2.448540 4.780993 5.948393 11 12 13 14 15 11 C 0.000000 12 C 2.939474 0.000000 13 H 2.686526 1.079147 0.000000 14 H 4.017899 1.079202 1.802317 0.000000 15 H 1.079562 2.696176 2.068196 3.715975 0.000000 16 H 1.080073 4.019219 3.710657 5.097813 1.803959 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 -0.701537 1.411047 0.029641 2 6 0 0.611803 0.748034 -0.008690 3 6 0 0.625010 -0.737456 -0.004205 4 6 0 -0.678789 -1.420846 -0.028631 5 6 0 -1.846359 -0.741747 -0.013640 6 6 0 -1.857594 0.714451 0.019856 7 1 0 -0.692348 2.500932 0.055566 8 1 0 -0.653195 -2.510475 -0.060527 9 1 0 -2.810480 -1.248717 -0.025727 10 1 0 -2.829263 1.206833 0.031980 11 6 0 1.773167 -1.456992 0.036681 12 6 0 1.736400 1.481122 -0.044840 13 1 0 2.726872 1.054115 -0.010349 14 1 0 1.737082 2.560208 -0.029023 15 1 0 2.755434 -1.011693 0.084812 16 1 0 1.793290 -2.536877 0.036240 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2208240 2.3477844 1.3585647 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 186.5828571231 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000128 -0.000039 -0.007462 Ang= 0.86 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) = 0.877570623543E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.002740278 0.002803280 0.001925243 2 6 0.000583973 0.000930429 0.000228877 3 6 0.013822715 0.001261203 -0.000915857 4 6 -0.003314317 0.000051430 0.000794395 5 6 0.004598781 0.000610531 0.000233737 6 6 0.001122876 -0.003278959 -0.000216008 7 1 -0.000130411 0.000340246 -0.000073156 8 1 -0.000394738 -0.000198456 -0.000280174 9 1 0.000566679 -0.000275006 0.000037977 10 1 0.000472038 -0.000217496 -0.000458937 11 6 -0.014248673 0.000439838 -0.000314648 12 6 -0.000087859 -0.000754056 -0.006458380 13 1 0.000495746 -0.000617356 0.003004766 14 1 0.000287672 -0.000629416 0.001756994 15 1 -0.000465598 0.000278111 0.000734387 16 1 -0.000568605 -0.000744323 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.014248673 RMS 0.003294284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015273587 RMS 0.002052831 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -7.13D-07 DEPred=-7.10D-04 R= 1.00D-03 Trust test= 1.00D-03 RLast= 1.84D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00253 0.00364 0.01499 0.01524 Eigenvalues --- 0.01748 0.02110 0.02147 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02263 0.13357 0.15792 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16027 Eigenvalues --- 0.16120 0.21976 0.22025 0.24427 0.24915 Eigenvalues --- 0.25762 0.29255 0.33708 0.33720 0.33723 Eigenvalues --- 0.34015 0.36750 0.37195 0.37228 0.37245 Eigenvalues --- 0.40055 0.42522 0.44593 0.46150 0.46238 Eigenvalues --- 0.52705 0.79484 RFO step: Lambda=-1.29400332D-03 EMin= 2.38705224D-03 Quartic linear search produced a step of -0.50140. Iteration 1 RMS(Cart)= 0.04435806 RMS(Int)= 0.01875118 Iteration 2 RMS(Cart)= 0.01951353 RMS(Int)= 0.00640519 Iteration 3 RMS(Cart)= 0.00093372 RMS(Int)= 0.00633495 Iteration 4 RMS(Cart)= 0.00001041 RMS(Int)= 0.00633494 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00633494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78112 0.00085 0.00566 -0.01500 -0.00934 2.77178 R2 2.55065 -0.00347 -0.00766 0.01790 0.01023 2.56088 R3 2.06024 -0.00023 -0.00288 0.00806 0.00518 2.06542 R4 2.80729 0.00046 0.01420 -0.03983 -0.02563 2.78167 R5 2.53776 0.00213 -0.00212 0.00852 0.00640 2.54415 R6 2.78214 -0.00094 0.00653 -0.01915 -0.01261 2.76953 R7 2.56172 -0.01527 -0.01885 0.02689 0.00804 2.56976 R8 2.55261 -0.00477 -0.00979 0.02238 0.01259 2.56521 R9 2.06055 -0.00039 -0.00239 0.00639 0.00400 2.06455 R10 2.75262 0.00078 0.00400 -0.01034 -0.00634 2.74629 R11 2.05858 -0.00054 -0.00189 0.00468 0.00279 2.06137 R12 2.05861 -0.00047 -0.00164 0.00405 0.00241 2.06102 R13 2.04008 -0.00056 0.00081 -0.00280 -0.00199 2.03809 R14 2.04104 -0.00093 0.00006 -0.00112 -0.00106 2.03998 R15 2.03929 0.00046 0.00080 -0.00157 -0.00077 2.03852 R16 2.03940 0.00029 0.00040 -0.00062 -0.00021 2.03918 A1 2.13133 -0.00015 0.00149 -0.00388 -0.00240 2.12894 A2 2.03025 0.00037 -0.00249 0.00725 0.00476 2.03502 A3 2.12154 -0.00021 0.00101 -0.00334 -0.00233 2.11921 A4 2.04692 -0.00119 -0.00403 0.00963 0.00561 2.05254 A5 2.09681 0.00026 -0.00359 0.01014 0.00657 2.10337 A6 2.13945 0.00093 0.00755 -0.01977 -0.01220 2.12726 A7 2.04456 0.00047 -0.00260 0.00822 0.00562 2.05018 A8 2.13931 0.00054 0.00559 -0.01440 -0.00882 2.13049 A9 2.09923 -0.00101 -0.00296 0.00619 0.00323 2.10246 A10 2.13166 -0.00006 0.00142 -0.00418 -0.00277 2.12889 A11 2.03036 0.00027 0.00002 -0.00009 -0.00008 2.03028 A12 2.12117 -0.00021 -0.00157 0.00424 0.00266 2.12383 A13 2.10542 0.00051 0.00142 -0.00375 -0.00233 2.10309 A14 2.13046 -0.00060 -0.00085 0.00177 0.00092 2.13138 A15 2.04730 0.00008 -0.00058 0.00198 0.00140 2.04870 A16 2.10540 0.00042 0.00229 -0.00607 -0.00379 2.10162 A17 2.13012 -0.00045 -0.00071 0.00160 0.00089 2.13101 A18 2.04766 0.00002 -0.00157 0.00448 0.00290 2.05056 A19 2.15681 -0.00018 0.00226 -0.00615 -0.00407 2.15274 A20 2.14893 -0.00002 -0.00320 0.01009 0.00672 2.15565 A21 1.97738 0.00021 0.00094 -0.00365 -0.00289 1.97450 A22 2.15526 0.00045 0.00343 0.00382 -0.02258 2.13268 A23 2.14834 0.00053 -0.00003 0.01400 -0.01585 2.13248 A24 1.97643 -0.00069 -0.00182 0.01362 -0.02011 1.95632 D1 -0.04176 0.00036 0.00599 -0.00804 -0.00203 -0.04378 D2 3.10066 -0.00004 -0.00334 0.00671 0.00334 3.10400 D3 3.11111 0.00006 0.00489 -0.01144 -0.00654 3.10457 D4 -0.02966 -0.00033 -0.00445 0.00331 -0.00117 -0.03083 D5 0.01288 -0.00032 -0.00300 0.00000 -0.00300 0.00987 D6 -3.12395 -0.00040 -0.00292 -0.00089 -0.00380 -3.12775 D7 -3.14057 -0.00001 -0.00185 0.00364 0.00177 -3.13880 D8 0.00579 -0.00009 -0.00177 0.00275 0.00097 0.00676 D9 0.05106 -0.00013 -0.00132 0.00037 -0.00096 0.05010 D10 -3.07686 -0.00032 -0.00367 -0.00067 -0.00432 -3.08118 D11 -3.09138 0.00028 0.00839 -0.01475 -0.00639 -3.09777 D12 0.06389 0.00008 0.00604 -0.01579 -0.00976 0.05413 D13 3.07092 0.00280 0.04743 0.25221 0.29482 -2.91745 D14 0.02056 -0.00133 -0.00012 -0.20066 -0.19600 -0.17544 D15 -0.06980 0.00239 0.03745 0.26775 0.30041 0.23061 D16 -3.12016 -0.00174 -0.01010 -0.18512 -0.19041 2.97262 D17 -0.03544 -0.00012 -0.00685 0.01679 0.00992 -0.02552 D18 3.10526 0.00007 0.00553 -0.01482 -0.00929 3.09597 D19 3.09282 0.00009 -0.00452 0.01763 0.01312 3.10594 D20 -0.04968 0.00027 0.00787 -0.01398 -0.00609 -0.05576 D21 0.01782 -0.00048 -0.03106 0.02998 -0.00108 0.01674 D22 -3.13711 0.00014 -0.01809 0.05866 0.04056 -3.09655 D23 -3.10968 -0.00070 -0.03348 0.02891 -0.00456 -3.11424 D24 0.01857 -0.00007 -0.02051 0.05758 0.03708 0.05566 D25 0.00641 0.00012 0.01029 -0.02557 -0.01527 -0.00886 D26 -3.13507 0.00016 0.01340 -0.03492 -0.02152 3.12659 D27 -3.13423 -0.00008 -0.00271 0.00767 0.00496 -3.12927 D28 0.00747 -0.00004 0.00039 -0.00169 -0.00129 0.00618 D29 0.00591 0.00010 -0.00525 0.01687 0.01162 0.01753 D30 -3.14023 0.00018 -0.00533 0.01772 0.01238 -3.12785 D31 -3.13578 0.00007 -0.00822 0.02579 0.01759 -3.11820 D32 0.00126 0.00014 -0.00829 0.02664 0.01834 0.01961 Item Value Threshold Converged? Maximum Force 0.015274 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.320536 0.001800 NO RMS Displacement 0.056149 0.001200 NO Predicted change in Energy=-1.050502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.637885 0.510883 -0.111958 2 6 0 -3.172768 0.447422 -0.083849 3 6 0 -2.436538 1.719224 0.001332 4 6 0 -3.224124 2.949799 0.116670 5 6 0 -4.581515 2.937263 0.115982 6 6 0 -5.307467 1.684819 -0.012002 7 1 0 -5.167074 -0.440248 -0.211439 8 1 0 -2.658866 3.878637 0.223090 9 1 0 -5.169993 3.850337 0.215484 10 1 0 -6.397018 1.733039 -0.019955 11 6 0 -1.078186 1.771051 -0.036270 12 6 0 -2.538669 -0.738781 -0.142033 13 1 0 -1.487485 -0.839961 0.078088 14 1 0 -3.064487 -1.676656 -0.050706 15 1 0 -0.454419 0.897944 -0.144804 16 1 0 -0.513657 2.685643 0.064596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466761 0.000000 3 C 2.513733 1.471995 0.000000 4 C 2.828304 2.510923 1.465574 0.000000 5 C 2.437715 2.867718 2.469349 1.357449 0.000000 6 C 1.355160 2.468452 2.871166 2.440707 1.453273 7 H 1.092972 2.186664 3.487753 3.921114 3.443496 8 H 3.920529 3.483037 2.182125 1.092512 2.143417 9 H 3.397398 3.957062 3.472646 2.146424 1.090830 10 H 2.143987 3.471698 3.960561 3.400946 2.182817 11 C 3.776931 2.478210 1.359860 2.453138 3.695476 12 C 2.443209 1.346307 2.464300 3.760638 4.213441 13 H 3.433063 2.126913 2.730572 4.168895 4.882815 14 H 2.695304 2.127095 3.453843 4.632234 4.859775 15 H 4.201462 2.756103 2.150501 3.456840 4.610830 16 H 4.665834 3.478869 2.153007 2.723806 4.075956 6 7 8 9 10 6 C 0.000000 7 H 2.139018 0.000000 8 H 3.447201 5.013252 0.000000 9 H 2.181769 4.311774 2.511298 0.000000 10 H 1.090647 2.504517 4.316995 2.458450 0.000000 11 C 4.230230 4.651831 2.647213 4.596704 5.318993 12 C 3.681981 2.646214 4.633391 5.302045 4.583847 13 H 4.579836 3.712543 4.863983 5.964783 5.543777 14 H 4.041284 2.444466 5.576808 5.920445 4.767886 15 H 4.918220 4.899420 3.725515 5.575219 6.002288 16 H 4.897768 5.612636 2.459731 4.802160 5.960582 11 12 13 14 15 11 C 0.000000 12 C 2.905762 0.000000 13 H 2.645370 1.078740 0.000000 14 H 3.978980 1.079090 1.789856 0.000000 15 H 1.078509 2.650090 2.034016 3.667407 0.000000 16 H 1.079512 3.983722 3.657650 5.054669 1.800895 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 -0.707467 1.405431 0.040435 2 6 0 0.601924 0.745225 0.008674 3 6 0 0.623753 -0.726607 0.007011 4 6 0 -0.666005 -1.421743 -0.027891 5 6 0 -1.845237 -0.749376 -0.028427 6 6 0 -1.866152 0.703030 0.017215 7 1 0 -0.703967 2.497773 0.077385 8 1 0 -0.627387 -2.512632 -0.073213 9 1 0 -2.806242 -1.263959 -0.068219 10 1 0 -2.840804 1.192364 0.027978 11 6 0 1.785929 -1.431489 0.048324 12 6 0 1.734268 1.473216 -0.010601 13 1 0 2.694466 1.036585 -0.236552 14 1 0 1.728240 2.541447 -0.163182 15 1 0 2.758603 -0.968410 0.099750 16 1 0 1.831013 -2.509290 0.007614 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2600773 2.3413909 1.3640267 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 186.7665655961 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000165 -0.000016 -0.002898 Ang= 0.33 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) = 0.917301852190E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.009253097 0.006183159 -0.001096036 2 6 -0.000161999 -0.007426860 -0.006937310 3 6 0.023724236 0.006447780 -0.002657717 4 6 -0.011355418 0.004295604 0.003058614 5 6 0.011563309 0.002798276 0.000436787 6 6 0.002813457 -0.009069465 -0.000676970 7 1 0.000618911 0.001673917 0.000087350 8 1 -0.001657118 -0.000809221 -0.000903790 9 1 0.001472227 -0.000873468 -0.000577046 10 1 0.001372507 -0.000535175 -0.000114605 11 6 -0.016706586 0.001567837 0.002905953 12 6 -0.004864248 -0.000644953 0.028004568 13 1 0.003417823 -0.001206677 -0.010298822 14 1 0.000198290 -0.001993845 -0.009608692 15 1 0.000019322 -0.000161995 -0.000213713 16 1 -0.001201615 -0.000244913 -0.001408571 ------------------------------------------------------------------- Cartesian Forces: Max 0.028004568 RMS 0.007301913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017860288 RMS 0.003990695 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 DE= 3.97D-03 DEPred=-1.05D-03 R=-3.78D+00 Trust test=-3.78D+00 RLast= 5.10D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83628. Iteration 1 RMS(Cart)= 0.04100929 RMS(Int)= 0.00963163 Iteration 2 RMS(Cart)= 0.00990835 RMS(Int)= 0.00089480 Iteration 3 RMS(Cart)= 0.00023381 RMS(Int)= 0.00086439 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00086439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77178 0.00326 0.00782 0.00000 0.00781 2.77959 R2 2.56088 -0.00875 -0.00856 0.00000 -0.00856 2.55232 R3 2.06542 -0.00176 -0.00433 0.00000 -0.00433 2.06109 R4 2.78167 0.01129 0.02143 0.00000 0.02143 2.80310 R5 2.54415 0.00245 -0.00535 0.00000 -0.00535 2.53880 R6 2.76953 0.00311 0.01055 0.00000 0.01054 2.78008 R7 2.56976 -0.01786 -0.00672 0.00000 -0.00672 2.56304 R8 2.56521 -0.01178 -0.01053 0.00000 -0.01053 2.55468 R9 2.06455 -0.00163 -0.00334 0.00000 -0.00334 2.06120 R10 2.74629 0.00294 0.00530 0.00000 0.00530 2.75159 R11 2.06137 -0.00158 -0.00233 0.00000 -0.00233 2.05904 R12 2.06102 -0.00139 -0.00202 0.00000 -0.00202 2.05901 R13 2.03809 0.00016 0.00167 0.00000 0.00167 2.03975 R14 2.03998 -0.00097 0.00089 0.00000 0.00089 2.04087 R15 2.03852 0.00134 0.00064 0.00000 0.00064 2.03917 R16 2.03918 0.00082 0.00018 0.00000 0.00018 2.03936 A1 2.12894 0.00025 0.00200 0.00000 0.00201 2.13094 A2 2.03502 0.00015 -0.00398 0.00000 -0.00398 2.03103 A3 2.11921 -0.00041 0.00195 0.00000 0.00195 2.12116 A4 2.05254 -0.00351 -0.00470 0.00000 -0.00470 2.04784 A5 2.10337 -0.00175 -0.00549 0.00000 -0.00549 2.09788 A6 2.12726 0.00525 0.01020 0.00000 0.01020 2.13746 A7 2.05018 -0.00146 -0.00470 0.00000 -0.00470 2.04548 A8 2.13049 0.00390 0.00737 0.00000 0.00738 2.13787 A9 2.10246 -0.00244 -0.00270 0.00000 -0.00270 2.09976 A10 2.12889 0.00037 0.00231 0.00000 0.00232 2.13122 A11 2.03028 0.00081 0.00006 0.00000 0.00007 2.03035 A12 2.12383 -0.00117 -0.00223 0.00000 -0.00222 2.12161 A13 2.10309 0.00201 0.00195 0.00000 0.00195 2.10504 A14 2.13138 -0.00177 -0.00077 0.00000 -0.00077 2.13061 A15 2.04870 -0.00024 -0.00117 0.00000 -0.00117 2.04753 A16 2.10162 0.00230 0.00317 0.00000 0.00317 2.10479 A17 2.13101 -0.00165 -0.00074 0.00000 -0.00074 2.13026 A18 2.05056 -0.00065 -0.00243 0.00000 -0.00243 2.04813 A19 2.15274 0.00041 0.00340 0.00000 0.00343 2.15617 A20 2.15565 -0.00097 -0.00562 0.00000 -0.00559 2.15006 A21 1.97450 0.00059 0.00241 0.00000 0.00244 1.97694 A22 2.13268 0.00436 0.01888 0.00000 0.02312 2.15580 A23 2.13248 0.00297 0.01326 0.00000 0.01749 2.14998 A24 1.95632 -0.00153 0.01682 0.00000 0.02105 1.97737 D1 -0.04378 -0.00037 0.00170 0.00000 0.00170 -0.04208 D2 3.10400 0.00031 -0.00279 0.00000 -0.00280 3.10121 D3 3.10457 -0.00036 0.00547 0.00000 0.00547 3.11004 D4 -0.03083 0.00032 0.00098 0.00000 0.00098 -0.02985 D5 0.00987 0.00014 0.00251 0.00000 0.00251 0.01239 D6 -3.12775 -0.00002 0.00318 0.00000 0.00318 -3.12457 D7 -3.13880 0.00013 -0.00148 0.00000 -0.00148 -3.14028 D8 0.00676 -0.00003 -0.00081 0.00000 -0.00081 0.00595 D9 0.05010 0.00054 0.00080 0.00000 0.00080 0.05091 D10 -3.08118 0.00043 0.00361 0.00000 0.00361 -3.07757 D11 -3.09777 -0.00017 0.00535 0.00000 0.00535 -3.09243 D12 0.05413 -0.00028 0.00816 0.00000 0.00816 0.06229 D13 -2.91745 -0.00962 -0.24655 0.00000 -0.24657 3.11917 D14 -0.17544 0.00809 0.16391 0.00000 0.16393 -0.01151 D15 0.23061 -0.00888 -0.25123 0.00000 -0.25125 -0.02064 D16 2.97262 0.00883 0.15923 0.00000 0.15925 3.13187 D17 -0.02552 -0.00053 -0.00829 0.00000 -0.00830 -0.03381 D18 3.09597 0.00023 0.00777 0.00000 0.00777 3.10374 D19 3.10594 -0.00039 -0.01098 0.00000 -0.01098 3.09496 D20 -0.05576 0.00038 0.00509 0.00000 0.00509 -0.05068 D21 0.01674 0.00022 0.00091 0.00000 0.00091 0.01764 D22 -3.09655 -0.00113 -0.03392 0.00000 -0.03392 -3.13047 D23 -3.11424 0.00010 0.00381 0.00000 0.00381 -3.11043 D24 0.05566 -0.00125 -0.03101 0.00000 -0.03101 0.02464 D25 -0.00886 0.00021 0.01277 0.00000 0.01277 0.00391 D26 3.12659 0.00062 0.01800 0.00000 0.01800 -3.13859 D27 -3.12927 -0.00062 -0.00415 0.00000 -0.00416 -3.13342 D28 0.00618 -0.00020 0.00108 0.00000 0.00107 0.00725 D29 0.01753 0.00010 -0.00972 0.00000 -0.00972 0.00781 D30 -3.12785 0.00025 -0.01035 0.00000 -0.01035 -3.13820 D31 -3.11820 -0.00029 -0.01471 0.00000 -0.01471 -3.13291 D32 0.01961 -0.00014 -0.01534 0.00000 -0.01534 0.00427 Item Value Threshold Converged? Maximum Force 0.017860 0.000450 NO RMS Force 0.003991 0.000300 NO Maximum Displacement 0.268254 0.001800 NO RMS Displacement 0.047104 0.001200 NO Predicted change in Energy=-2.112254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640280 0.509734 -0.082826 2 6 0 -3.171676 0.438475 -0.042094 3 6 0 -2.429271 1.720711 0.028550 4 6 0 -3.225397 2.954561 0.118509 5 6 0 -4.577053 2.940661 0.098503 6 6 0 -5.304071 1.683719 -0.009688 7 1 0 -5.169288 -0.440483 -0.165413 8 1 0 -2.665316 3.886367 0.206625 9 1 0 -5.166104 3.855077 0.162408 10 1 0 -6.392365 1.734574 -0.024254 11 6 0 -1.074659 1.780929 -0.002379 12 6 0 -2.551847 -0.753123 -0.070978 13 1 0 -1.478810 -0.866953 -0.063865 14 1 0 -3.080452 -1.693019 -0.113530 15 1 0 -0.441044 0.912071 -0.095662 16 1 0 -0.522519 2.707113 0.058320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470896 0.000000 3 C 2.523376 1.483335 0.000000 4 C 2.831891 2.521778 1.471154 0.000000 5 C 2.438500 2.873289 2.471061 1.351876 0.000000 6 C 1.350632 2.469573 2.875291 2.439745 1.456078 7 H 1.090680 2.185917 3.495150 3.922454 3.442750 8 H 3.922489 3.493740 2.185748 1.090742 2.135601 9 H 3.395283 3.961405 3.473282 2.139906 1.089596 10 H 2.138566 3.471747 3.963469 3.396827 2.182904 11 C 3.786299 2.490228 1.356303 2.453100 3.690789 12 C 2.440595 1.343477 2.478868 3.773128 4.215949 13 H 3.448263 2.137852 2.758246 4.205686 4.911558 14 H 2.699283 2.134641 3.478185 4.655625 4.873989 15 H 4.218486 2.771915 2.149971 3.459805 4.610797 16 H 4.669513 3.489245 2.146993 2.714848 4.061454 6 7 8 9 10 6 C 0.000000 7 H 2.134163 0.000000 8 H 3.444050 5.012976 0.000000 9 H 2.182532 4.308052 2.501375 0.000000 10 H 1.089579 2.499343 4.309804 2.456642 0.000000 11 C 4.230535 4.661249 2.647025 4.590116 5.317953 12 C 3.676505 2.637738 4.649173 5.303236 4.576068 13 H 4.597986 3.716425 4.906630 5.995406 5.559903 14 H 4.044456 2.436140 5.603962 5.933587 4.767088 15 H 4.924617 4.918390 3.726285 5.572618 6.008313 16 H 4.890316 5.616928 2.450350 4.784510 5.950440 11 12 13 14 15 11 C 0.000000 12 C 2.933975 0.000000 13 H 2.679253 1.079081 0.000000 14 H 4.012963 1.079184 1.802805 0.000000 15 H 1.079390 2.688674 2.059829 3.708542 0.000000 16 H 1.079981 4.013492 3.701806 5.092515 1.803475 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 -0.702081 1.410397 0.031406 2 6 0 0.610351 0.747322 -0.005833 3 6 0 0.624385 -0.735942 -0.002372 4 6 0 -0.677401 -1.420751 -0.028535 5 6 0 -1.846630 -0.742284 -0.016075 6 6 0 -1.858858 0.713310 0.019417 7 1 0 -0.693378 2.500691 0.059135 8 1 0 -0.650129 -2.510619 -0.062640 9 1 0 -2.810491 -1.250137 -0.032700 10 1 0 -2.830817 1.205587 0.031312 11 6 0 1.774561 -1.453560 0.038579 12 6 0 1.736523 1.479137 -0.039217 13 1 0 2.726340 1.049470 -0.047198 14 1 0 1.739595 2.558253 -0.050893 15 1 0 2.755473 -1.005760 0.087258 16 1 0 1.798307 -2.533257 0.031503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2272619 2.3464601 1.3592836 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 186.6062221384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000002 -0.000248 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000145 0.000024 0.002650 Ang= -0.30 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) = 0.876015172265E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 -0.003787934 0.003342111 0.001415797 2 6 0.000639225 -0.000845792 -0.000910411 3 6 0.015468123 0.002049053 -0.001211329 4 6 -0.004659643 0.000741881 0.001133902 5 6 0.005765941 0.000969671 0.000274863 6 6 0.001400452 -0.004251161 -0.000272432 7 1 -0.000003209 0.000561417 -0.000050364 8 1 -0.000601863 -0.000305866 -0.000381879 9 1 0.000717387 -0.000377083 -0.000057633 10 1 0.000624283 -0.000269443 -0.000401338 11 6 -0.014665739 0.000629208 0.000215865 12 6 -0.000527990 -0.000841706 -0.000802358 13 1 0.000420479 -0.000529069 0.000787376 14 1 0.000284078 -0.000404345 -0.000088094 15 1 -0.000395154 0.000211983 0.000582689 16 1 -0.000678433 -0.000680859 -0.000234655 ------------------------------------------------------------------- Cartesian Forces: Max 0.015468123 RMS 0.003459681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015725450 RMS 0.002133250 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 ITU= 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00253 0.01481 0.01514 0.01707 Eigenvalues --- 0.02076 0.02148 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02240 0.04308 0.13414 0.15646 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16118 0.21947 0.22020 0.24382 0.24782 Eigenvalues --- 0.25447 0.28855 0.33707 0.33720 0.33723 Eigenvalues --- 0.34019 0.36706 0.37170 0.37229 0.37239 Eigenvalues --- 0.40649 0.42363 0.44594 0.46056 0.46214 Eigenvalues --- 0.56674 0.79664 RFO step: Lambda=-6.94567848D-04 EMin= 2.40626377D-03 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.01682396 RMS(Int)= 0.00036906 Iteration 2 RMS(Cart)= 0.00038663 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77959 0.00121 0.00000 0.00344 0.00344 2.78303 R2 2.55232 -0.00436 0.00000 -0.00518 -0.00518 2.54714 R3 2.06109 -0.00048 0.00000 -0.00037 -0.00037 2.06071 R4 2.80310 0.00215 -0.00001 0.00276 0.00275 2.80585 R5 2.53880 0.00166 0.00000 0.00545 0.00546 2.54426 R6 2.78008 -0.00029 0.00000 0.00042 0.00042 2.78050 R7 2.56304 -0.01573 0.00000 -0.03040 -0.03039 2.53265 R8 2.55468 -0.00593 0.00000 -0.00685 -0.00685 2.54783 R9 2.06120 -0.00060 0.00000 -0.00073 -0.00073 2.06048 R10 2.75159 0.00114 0.00000 0.00220 0.00219 2.75378 R11 2.05904 -0.00071 0.00000 -0.00104 -0.00104 2.05800 R12 2.05901 -0.00063 0.00000 -0.00095 -0.00095 2.05806 R13 2.03975 -0.00045 0.00000 -0.00056 -0.00056 2.03919 R14 2.04087 -0.00094 0.00000 -0.00117 -0.00117 2.03969 R15 2.03917 0.00048 0.00000 0.00129 0.00129 2.04046 R16 2.03936 0.00022 0.00000 0.00100 0.00100 2.04036 A1 2.13094 -0.00010 0.00000 0.00057 0.00056 2.13150 A2 2.03103 0.00034 0.00000 0.00047 0.00047 2.03150 A3 2.12116 -0.00023 0.00000 -0.00098 -0.00098 2.12018 A4 2.04784 -0.00153 0.00000 -0.00301 -0.00301 2.04483 A5 2.09788 -0.00008 0.00000 0.00082 0.00082 2.09871 A6 2.13746 0.00161 0.00000 0.00219 0.00219 2.13965 A7 2.04548 0.00014 0.00000 0.00094 0.00094 2.04642 A8 2.13787 0.00108 0.00000 0.00146 0.00144 2.13932 A9 2.09976 -0.00122 0.00000 -0.00231 -0.00232 2.09744 A10 2.13122 0.00001 0.00000 0.00000 -0.00001 2.13121 A11 2.03035 0.00035 0.00000 0.00029 0.00029 2.03064 A12 2.12161 -0.00036 0.00000 -0.00027 -0.00028 2.12134 A13 2.10504 0.00076 0.00000 0.00071 0.00071 2.10575 A14 2.13061 -0.00079 0.00000 -0.00118 -0.00117 2.12944 A15 2.04753 0.00003 0.00000 0.00046 0.00047 2.04800 A16 2.10479 0.00072 0.00000 0.00081 0.00080 2.10559 A17 2.13026 -0.00064 0.00000 -0.00082 -0.00082 2.12944 A18 2.04813 -0.00008 0.00000 0.00002 0.00002 2.04815 A19 2.15617 -0.00009 0.00000 -0.00021 -0.00027 2.15590 A20 2.15006 -0.00018 0.00000 0.00139 0.00134 2.15140 A21 1.97694 0.00027 0.00000 -0.00129 -0.00134 1.97559 A22 2.15580 0.00032 0.00000 0.00208 0.00208 2.15788 A23 2.14998 0.00030 0.00000 0.00301 0.00302 2.15299 A24 1.97737 -0.00061 0.00000 -0.00509 -0.00509 1.97228 D1 -0.04208 0.00024 0.00000 0.00502 0.00502 -0.03707 D2 3.10121 0.00002 0.00000 0.00108 0.00108 3.10229 D3 3.11004 -0.00001 0.00000 -0.00203 -0.00204 3.10800 D4 -0.02985 -0.00022 0.00000 -0.00598 -0.00598 -0.03583 D5 0.01239 -0.00025 0.00000 -0.00727 -0.00727 0.00511 D6 -3.12457 -0.00034 0.00000 -0.00936 -0.00936 -3.13393 D7 -3.14028 0.00001 0.00000 0.00015 0.00015 -3.14013 D8 0.00595 -0.00008 0.00000 -0.00193 -0.00194 0.00401 D9 0.05091 -0.00002 0.00000 0.00043 0.00044 0.05134 D10 -3.07757 -0.00020 0.00000 -0.00732 -0.00733 -3.08490 D11 -3.09243 0.00020 0.00000 0.00447 0.00447 -3.08796 D12 0.06229 0.00002 0.00000 -0.00328 -0.00330 0.05899 D13 3.11917 0.00079 0.00011 0.05791 0.05802 -3.10600 D14 -0.01151 0.00018 -0.00007 0.05683 0.05676 0.04525 D15 -0.02064 0.00057 0.00011 0.05376 0.05387 0.03323 D16 3.13187 -0.00005 -0.00007 0.05268 0.05261 -3.09871 D17 -0.03381 -0.00019 0.00000 -0.00367 -0.00366 -0.03747 D18 3.10374 0.00010 0.00000 0.00046 0.00047 3.10420 D19 3.09496 0.00001 0.00000 0.00394 0.00394 3.09890 D20 -0.05068 0.00029 0.00000 0.00807 0.00806 -0.04261 D21 0.01764 -0.00037 0.00000 0.00539 0.00538 0.02303 D22 -3.13047 -0.00007 0.00001 -0.01589 -0.01588 3.13684 D23 -3.11043 -0.00057 0.00000 -0.00263 -0.00263 -3.11306 D24 0.02464 -0.00027 0.00001 -0.02391 -0.02389 0.00075 D25 0.00391 0.00013 -0.00001 0.00158 0.00157 0.00549 D26 -3.13859 0.00023 -0.00001 0.00261 0.00260 -3.13599 D27 -3.13342 -0.00017 0.00000 -0.00277 -0.00277 -3.13619 D28 0.00725 -0.00007 0.00000 -0.00174 -0.00174 0.00552 D29 0.00781 0.00010 0.00000 0.00402 0.00402 0.01184 D30 -3.13820 0.00019 0.00000 0.00601 0.00601 -3.13219 D31 -3.13291 0.00001 0.00001 0.00303 0.00304 -3.12986 D32 0.00427 0.00009 0.00001 0.00502 0.00503 0.00930 Item Value Threshold Converged? Maximum Force 0.015725 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.091650 0.001800 NO RMS Displacement 0.016826 0.001200 NO Predicted change in Energy=-3.524034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639343 0.511132 -0.077558 2 6 0 -3.168900 0.437027 -0.042928 3 6 0 -2.426952 1.721349 0.025142 4 6 0 -3.223064 2.955160 0.119287 5 6 0 -4.571123 2.941338 0.101211 6 6 0 -5.299788 1.684018 -0.007140 7 1 0 -5.170761 -0.437505 -0.160252 8 1 0 -2.663266 3.886923 0.204869 9 1 0 -5.158682 3.856007 0.165846 10 1 0 -6.387459 1.736063 -0.025867 11 6 0 -1.088470 1.783754 -0.002431 12 6 0 -2.549228 -0.757943 -0.070276 13 1 0 -1.477490 -0.877326 -0.015366 14 1 0 -3.074438 -1.697190 -0.158282 15 1 0 -0.453223 0.916501 -0.096102 16 1 0 -0.537964 2.711105 0.042069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472716 0.000000 3 C 2.523856 1.484791 0.000000 4 C 2.831584 2.523933 1.471376 0.000000 5 C 2.437728 2.873774 2.468123 1.348251 0.000000 6 C 1.347890 2.469200 2.873260 2.438148 1.457239 7 H 1.090483 2.187697 3.496214 3.921969 3.441585 8 H 3.921812 3.495547 2.185831 1.090358 2.131852 9 H 3.393692 3.961343 3.469713 2.135488 1.089046 10 H 2.135190 3.470865 3.960863 3.394210 2.183555 11 C 3.772785 2.478609 1.340219 2.437929 3.671459 12 C 2.445237 1.346364 2.484139 3.778508 4.219259 13 H 3.453838 2.142231 2.766990 4.213444 4.915929 14 H 2.707791 2.139419 3.484149 4.662992 4.880917 15 H 4.205742 2.758192 2.134967 3.445945 4.593038 16 H 4.655696 3.478574 2.132645 2.697274 4.040158 6 7 8 9 10 6 C 0.000000 7 H 2.130951 0.000000 8 H 3.442235 5.012137 0.000000 9 H 2.183431 4.305894 2.495912 0.000000 10 H 1.089076 2.494555 4.306860 2.457806 0.000000 11 C 4.212501 4.650161 2.635579 4.570467 5.299255 12 C 3.678687 2.642576 4.654406 5.305991 4.577559 13 H 4.601143 3.722188 4.914534 5.999038 5.562167 14 H 4.050629 2.445687 5.610995 5.940297 4.772931 15 H 4.907768 4.908422 3.714604 5.554336 5.990973 16 H 4.871580 5.605130 2.434330 4.762053 5.930591 11 12 13 14 15 11 C 0.000000 12 C 2.932344 0.000000 13 H 2.689396 1.079764 0.000000 14 H 4.010652 1.079711 1.800790 0.000000 15 H 1.079093 2.682847 2.067234 3.702163 0.000000 16 H 1.079360 4.011496 3.709831 5.089883 1.801909 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 -0.684357 1.417772 0.027995 2 6 0 0.622549 0.739652 -0.004306 3 6 0 0.616045 -0.745115 0.001063 4 6 0 -0.694557 -1.413221 -0.028979 5 6 0 -1.851897 -0.721690 -0.017482 6 6 0 -1.846538 0.735085 0.018901 7 1 0 -0.664434 2.507702 0.056468 8 1 0 -0.681543 -2.503026 -0.061135 9 1 0 -2.821101 -1.218050 -0.034592 10 1 0 -2.812013 1.238732 0.035765 11 6 0 1.741762 -1.471478 0.037759 12 6 0 1.759585 1.459792 -0.039599 13 1 0 2.744300 1.020467 -0.096337 14 1 0 1.780276 2.538759 -0.005282 15 1 0 2.729012 -1.038595 0.086655 16 1 0 1.749945 -2.550772 0.046342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2276244 2.3552438 1.3623139 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 186.7320774630 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000003 0.000057 0.006439 Ang= 0.74 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) = 0.874074560930E-01 A.U. after 13 cycles NFock= 12 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 -0.000901339 0.000494544 -0.000607299 2 6 0.000565234 -0.004381698 -0.000325223 3 6 -0.002966613 -0.000055803 0.001145818 4 6 -0.002514980 0.001350254 0.000573079 5 6 0.001693513 0.000703618 0.000071948 6 6 0.000233242 -0.001410906 -0.000060211 7 1 0.000152571 0.000235881 0.000119067 8 1 -0.000272389 -0.000046295 -0.000171175 9 1 0.000193277 -0.000161004 0.000028780 10 1 0.000242980 -0.000065709 -0.000069201 11 6 0.004203489 0.000961527 -0.001908398 12 6 -0.002013615 0.002439430 -0.000658922 13 1 -0.000016850 0.000032750 -0.000450289 14 1 -0.000003857 0.000209398 0.001077636 15 1 0.000862248 -0.000297772 0.000816720 16 1 0.000543090 -0.000008215 0.000417671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381698 RMS 0.001302603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005645945 RMS 0.000946795 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 Update second derivatives using D2CorX and points 6 5 7 9 8 10 11 DE= -1.94D-04 DEPred=-3.52D-04 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6426D-01 Trust test= 5.51D-01 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00431 0.01483 0.01521 0.01774 Eigenvalues --- 0.02039 0.02147 0.02153 0.02156 0.02156 Eigenvalues --- 0.02164 0.02278 0.04289 0.13023 0.15424 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16077 Eigenvalues --- 0.16196 0.21997 0.22059 0.24441 0.24949 Eigenvalues --- 0.26741 0.33271 0.33715 0.33719 0.33749 Eigenvalues --- 0.34735 0.37067 0.37198 0.37232 0.37576 Eigenvalues --- 0.41919 0.44408 0.45663 0.46008 0.49050 Eigenvalues --- 0.58068 0.80213 RFO step: Lambda=-2.06626187D-04 EMin= 2.46071383D-03 Quartic linear search produced a step of -0.30666. Iteration 1 RMS(Cart)= 0.02448049 RMS(Int)= 0.00095440 Iteration 2 RMS(Cart)= 0.00091780 RMS(Int)= 0.00037430 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00037430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78303 0.00001 -0.00105 0.00261 0.00156 2.78459 R2 2.54714 -0.00115 0.00159 -0.00331 -0.00172 2.54542 R3 2.06071 -0.00029 0.00011 -0.00001 0.00010 2.06082 R4 2.80585 0.00240 -0.00084 0.00170 0.00086 2.80671 R5 2.54426 -0.00332 -0.00167 0.00765 0.00597 2.55023 R6 2.78050 0.00173 -0.00013 0.00169 0.00156 2.78206 R7 2.53265 0.00565 0.00932 -0.01032 -0.00100 2.53165 R8 2.54783 -0.00162 0.00210 -0.00469 -0.00259 2.54523 R9 2.06048 -0.00019 0.00022 -0.00031 -0.00009 2.06039 R10 2.75378 0.00064 -0.00067 0.00233 0.00165 2.75544 R11 2.05800 -0.00024 0.00032 -0.00078 -0.00046 2.05754 R12 2.05806 -0.00024 0.00029 -0.00076 -0.00047 2.05758 R13 2.03919 0.00068 0.00017 0.00058 0.00075 2.03994 R14 2.03969 0.00029 0.00036 -0.00022 0.00014 2.03983 R15 2.04046 -0.00004 -0.00040 0.00113 0.00073 2.04119 R16 2.04036 -0.00027 -0.00031 0.00086 0.00055 2.04091 A1 2.13150 0.00010 -0.00017 0.00043 0.00026 2.13176 A2 2.03150 -0.00007 -0.00014 -0.00004 -0.00019 2.03132 A3 2.12018 -0.00003 0.00030 -0.00037 -0.00007 2.12011 A4 2.04483 -0.00008 0.00092 -0.00151 -0.00059 2.04425 A5 2.09871 -0.00078 -0.00025 0.00108 0.00083 2.09953 A6 2.13965 0.00086 -0.00067 0.00043 -0.00024 2.13940 A7 2.04642 -0.00089 -0.00029 -0.00008 -0.00037 2.04605 A8 2.13932 0.00098 -0.00044 0.00079 0.00035 2.13967 A9 2.09744 -0.00010 0.00071 -0.00069 0.00003 2.09747 A10 2.13121 0.00014 0.00000 0.00035 0.00035 2.13156 A11 2.03064 0.00014 -0.00009 -0.00041 -0.00050 2.03014 A12 2.12134 -0.00028 0.00008 0.00006 0.00014 2.12148 A13 2.10575 0.00032 -0.00022 0.00039 0.00017 2.10592 A14 2.12944 -0.00024 0.00036 -0.00038 -0.00002 2.12942 A15 2.04800 -0.00008 -0.00014 -0.00001 -0.00015 2.04784 A16 2.10559 0.00040 -0.00025 0.00032 0.00007 2.10566 A17 2.12944 -0.00026 0.00025 -0.00012 0.00013 2.12957 A18 2.04815 -0.00014 -0.00001 -0.00019 -0.00020 2.04795 A19 2.15590 0.00045 0.00008 0.00200 0.00025 2.15615 A20 2.15140 0.00025 -0.00041 0.00439 0.00215 2.15355 A21 1.97559 -0.00067 0.00041 -0.00398 -0.00540 1.97019 A22 2.15788 0.00005 -0.00064 0.00141 0.00076 2.15863 A23 2.15299 -0.00010 -0.00092 0.00347 0.00253 2.15552 A24 1.97228 0.00005 0.00156 -0.00480 -0.00325 1.96903 D1 -0.03707 -0.00001 -0.00154 0.00205 0.00051 -0.03656 D2 3.10229 -0.00008 -0.00033 0.00014 -0.00019 3.10210 D3 3.10800 0.00004 0.00063 -0.00285 -0.00222 3.10578 D4 -0.03583 -0.00002 0.00183 -0.00475 -0.00292 -0.03875 D5 0.00511 -0.00002 0.00223 -0.00567 -0.00344 0.00167 D6 -3.13393 -0.00002 0.00287 -0.00763 -0.00476 -3.13869 D7 -3.14013 -0.00008 -0.00005 -0.00053 -0.00058 -3.14071 D8 0.00401 -0.00007 0.00059 -0.00248 -0.00189 0.00212 D9 0.05134 0.00002 -0.00013 0.00201 0.00188 0.05322 D10 -3.08490 0.00000 0.00225 -0.00373 -0.00148 -3.08638 D11 -3.08796 0.00009 -0.00137 0.00397 0.00259 -3.08536 D12 0.05899 0.00007 0.00101 -0.00178 -0.00077 0.05822 D13 -3.10600 -0.00034 -0.01779 -0.04459 -0.06238 3.11481 D14 0.04525 -0.00087 -0.01741 -0.05697 -0.07438 -0.02913 D15 0.03323 -0.00042 -0.01652 -0.04660 -0.06312 -0.02989 D16 -3.09871 -0.00094 -0.01613 -0.05898 -0.07512 3.10936 D17 -0.03747 -0.00003 0.00112 -0.00253 -0.00141 -0.03888 D18 3.10420 0.00006 -0.00014 0.00013 -0.00001 3.10419 D19 3.09890 -0.00001 -0.00121 0.00307 0.00187 3.10077 D20 -0.04261 0.00009 -0.00247 0.00574 0.00327 -0.03934 D21 0.02303 -0.00073 -0.00165 -0.05372 -0.05530 -0.03228 D22 3.13684 0.00038 0.00487 0.06095 0.06576 -3.08059 D23 -3.11306 -0.00075 0.00081 -0.05963 -0.05876 3.11137 D24 0.00075 0.00036 0.00733 0.05504 0.06230 0.06306 D25 0.00549 0.00002 -0.00048 -0.00098 -0.00147 0.00402 D26 -3.13599 0.00003 -0.00080 -0.00015 -0.00095 -3.13694 D27 -3.13619 -0.00008 0.00085 -0.00379 -0.00294 -3.13913 D28 0.00552 -0.00007 0.00053 -0.00295 -0.00242 0.00309 D29 0.01184 0.00003 -0.00123 0.00523 0.00400 0.01584 D30 -3.13219 0.00002 -0.00184 0.00710 0.00526 -3.12693 D31 -3.12986 0.00002 -0.00093 0.00444 0.00351 -3.12636 D32 0.00930 0.00001 -0.00154 0.00630 0.00476 0.01406 Item Value Threshold Converged? Maximum Force 0.005646 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.133709 0.001800 NO RMS Displacement 0.024490 0.001200 NO Predicted change in Energy=-1.605400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640893 0.512204 -0.078674 2 6 0 -3.169491 0.437783 -0.051140 3 6 0 -2.427490 1.722826 0.012487 4 6 0 -3.224451 2.956639 0.112163 5 6 0 -4.571208 2.942326 0.101225 6 6 0 -5.300594 1.684353 -0.006465 7 1 0 -5.172698 -0.436369 -0.160322 8 1 0 -2.664444 3.888524 0.194375 9 1 0 -5.158626 3.856431 0.170783 10 1 0 -6.388011 1.736770 -0.024316 11 6 0 -1.089685 1.786057 -0.019902 12 6 0 -2.547769 -0.759652 -0.079933 13 1 0 -1.474042 -0.877106 -0.086122 14 1 0 -3.072431 -1.703496 -0.097145 15 1 0 -0.452396 0.915926 -0.064986 16 1 0 -0.535922 2.707198 0.080197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473539 0.000000 3 C 2.524493 1.485244 0.000000 4 C 2.831605 2.524743 1.472201 0.000000 5 C 2.437768 2.874154 2.467910 1.346878 0.000000 6 C 1.346979 2.469319 2.873424 2.437859 1.458114 7 H 1.090538 2.188355 3.496877 3.922042 3.441769 8 H 3.921791 3.496136 2.186202 1.090310 2.130661 9 H 3.393248 3.961448 3.469356 2.134033 1.088801 10 H 2.134231 3.470873 3.960717 3.393350 2.184010 11 C 3.773225 2.478793 1.339690 2.438222 3.670508 12 C 2.449242 1.349525 2.487108 3.782277 4.222768 13 H 3.458205 2.145858 2.770999 4.219105 4.920935 14 H 2.714727 2.143971 3.488216 4.667310 4.885627 15 H 4.207931 2.758880 2.134968 3.446763 4.593315 16 H 4.657684 3.478963 2.133449 2.700265 4.042186 6 7 8 9 10 6 C 0.000000 7 H 2.130138 0.000000 8 H 3.442092 5.012170 0.000000 9 H 2.183918 4.305574 2.494500 0.000000 10 H 1.088826 2.493596 4.306138 2.458132 0.000000 11 C 4.212159 4.650794 2.635555 4.569364 5.298557 12 C 3.681930 2.645982 4.657725 5.309205 4.580685 13 H 4.605423 3.725562 4.920058 6.004043 5.566262 14 H 4.055917 2.453717 5.614457 5.944476 4.778474 15 H 4.909067 4.911114 3.714400 5.554346 5.992243 16 H 4.873995 5.607098 2.437043 4.764277 5.932925 11 12 13 14 15 11 C 0.000000 12 C 2.934323 0.000000 13 H 2.691570 1.080150 0.000000 14 H 4.014253 1.080003 1.799414 0.000000 15 H 1.079490 2.682979 2.063776 3.704995 0.000000 16 H 1.079432 4.011511 3.708768 5.091125 1.799086 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 -0.682965 1.418981 0.027535 2 6 0 0.623774 0.738605 -0.001447 3 6 0 0.614313 -0.746588 0.006470 4 6 0 -0.698471 -1.412054 -0.027096 5 6 0 -1.853308 -0.718965 -0.019310 6 6 0 -1.845466 0.738644 0.018269 7 1 0 -0.661343 2.508924 0.056349 8 1 0 -0.687351 -2.501888 -0.057334 9 1 0 -2.823192 -1.213321 -0.039890 10 1 0 -2.809954 1.243571 0.037055 11 6 0 1.737877 -1.475230 0.044601 12 6 0 1.765119 1.457832 -0.036979 13 1 0 2.751224 1.017016 -0.035334 14 1 0 1.788841 2.536999 -0.072236 15 1 0 2.727984 -1.045133 0.043231 16 1 0 1.748563 -2.553511 -0.004094 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2256706 2.3532953 1.3612609 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 186.6919202322 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000011 0.000968 Ang= -0.11 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) = 0.876087081076E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000376762 -0.000692117 0.000554769 2 6 0.001986620 -0.007571851 -0.001004029 3 6 -0.003821699 -0.000068620 -0.001371682 4 6 -0.000769851 0.000957879 0.000046924 5 6 0.000032603 0.000214450 0.000035890 6 6 0.000090568 -0.000191367 0.000023071 7 1 0.000243027 0.000204257 0.000064883 8 1 -0.000174704 -0.000017706 -0.000171800 9 1 0.000025426 -0.000066438 0.000047925 10 1 0.000104218 -0.000000639 -0.000099077 11 6 0.005209258 0.000142271 0.006501261 12 6 -0.003724116 0.005649327 0.000204253 13 1 -0.000346247 0.000350644 0.000639901 14 1 -0.000133521 0.000816275 -0.000660512 15 1 0.000626704 -0.000162816 -0.002194204 16 1 0.000274954 0.000436450 -0.002617574 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571851 RMS 0.002096030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007988696 RMS 0.001349243 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 DE= 2.01D-04 DEPred=-1.61D-04 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.85D-01 DXMaxT set to 1.82D-01 ITU= -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69810. Iteration 1 RMS(Cart)= 0.01708950 RMS(Int)= 0.00043513 Iteration 2 RMS(Cart)= 0.00044673 RMS(Int)= 0.00007943 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00007943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78459 -0.00086 -0.00109 0.00000 -0.00109 2.78350 R2 2.54542 -0.00015 0.00120 0.00000 0.00120 2.54662 R3 2.06082 -0.00030 -0.00007 0.00000 -0.00007 2.06075 R4 2.80671 0.00182 -0.00060 0.00000 -0.00060 2.80611 R5 2.55023 -0.00799 -0.00417 0.00000 -0.00417 2.54606 R6 2.78206 0.00127 -0.00109 0.00000 -0.00109 2.78097 R7 2.53165 0.00608 0.00070 0.00000 0.00070 2.53234 R8 2.54523 -0.00005 0.00181 0.00000 0.00181 2.54704 R9 2.06039 -0.00012 0.00006 0.00000 0.00006 2.06045 R10 2.75544 0.00013 -0.00115 0.00000 -0.00115 2.75428 R11 2.05754 -0.00007 0.00032 0.00000 0.00032 2.05786 R12 2.05758 -0.00010 0.00033 0.00000 0.00033 2.05791 R13 2.03994 0.00059 -0.00052 0.00000 -0.00052 2.03942 R14 2.03983 0.00027 -0.00010 0.00000 -0.00010 2.03974 R15 2.04119 -0.00039 -0.00051 0.00000 -0.00051 2.04068 R16 2.04091 -0.00064 -0.00039 0.00000 -0.00039 2.04052 A1 2.13176 0.00006 -0.00018 0.00000 -0.00018 2.13158 A2 2.03132 -0.00015 0.00013 0.00000 0.00013 2.03145 A3 2.12011 0.00008 0.00005 0.00000 0.00005 2.12016 A4 2.04425 0.00039 0.00041 0.00000 0.00041 2.04466 A5 2.09953 -0.00113 -0.00058 0.00000 -0.00058 2.09896 A6 2.13940 0.00074 0.00017 0.00000 0.00017 2.13957 A7 2.04605 -0.00086 0.00026 0.00000 0.00026 2.04631 A8 2.13967 0.00096 -0.00024 0.00000 -0.00024 2.13942 A9 2.09747 -0.00010 -0.00002 0.00000 -0.00002 2.09745 A10 2.13156 0.00004 -0.00025 0.00000 -0.00025 2.13132 A11 2.03014 0.00012 0.00035 0.00000 0.00035 2.03049 A12 2.12148 -0.00016 -0.00010 0.00000 -0.00010 2.12138 A13 2.10592 0.00012 -0.00012 0.00000 -0.00012 2.10580 A14 2.12942 -0.00005 0.00001 0.00000 0.00001 2.12943 A15 2.04784 -0.00007 0.00011 0.00000 0.00011 2.04795 A16 2.10566 0.00025 -0.00005 0.00000 -0.00005 2.10561 A17 2.12957 -0.00013 -0.00009 0.00000 -0.00009 2.12948 A18 2.04795 -0.00012 0.00014 0.00000 0.00014 2.04809 A19 2.15615 0.00049 -0.00018 0.00000 0.00021 2.15637 A20 2.15355 0.00016 -0.00150 0.00000 -0.00111 2.15244 A21 1.97019 -0.00035 0.00377 0.00000 0.00416 1.97435 A22 2.15863 -0.00010 -0.00053 0.00000 -0.00052 2.15811 A23 2.15552 -0.00046 -0.00177 0.00000 -0.00176 2.15376 A24 1.96903 0.00056 0.00227 0.00000 0.00228 1.97130 D1 -0.03656 0.00009 -0.00036 0.00000 -0.00036 -0.03691 D2 3.10210 0.00003 0.00013 0.00000 0.00013 3.10223 D3 3.10578 0.00006 0.00155 0.00000 0.00155 3.10733 D4 -0.03875 0.00000 0.00204 0.00000 0.00204 -0.03671 D5 0.00167 -0.00001 0.00240 0.00000 0.00240 0.00407 D6 -3.13869 -0.00007 0.00332 0.00000 0.00332 -3.13537 D7 -3.14071 0.00002 0.00040 0.00000 0.00040 -3.14030 D8 0.00212 -0.00004 0.00132 0.00000 0.00132 0.00344 D9 0.05322 -0.00017 -0.00131 0.00000 -0.00131 0.05191 D10 -3.08638 0.00010 0.00103 0.00000 0.00103 -3.08534 D11 -3.08536 -0.00010 -0.00181 0.00000 -0.00181 -3.08717 D12 0.05822 0.00016 0.00054 0.00000 0.00054 0.05876 D13 3.11481 0.00057 0.04355 0.00000 0.04355 -3.12483 D14 -0.02913 0.00061 0.05192 0.00000 0.05192 0.02279 D15 -0.02989 0.00050 0.04406 0.00000 0.04406 0.01418 D16 3.10936 0.00054 0.05244 0.00000 0.05244 -3.12139 D17 -0.03888 0.00016 0.00098 0.00000 0.00098 -0.03790 D18 3.10419 0.00020 0.00001 0.00000 0.00001 3.10420 D19 3.10077 -0.00010 -0.00130 0.00000 -0.00130 3.09946 D20 -0.03934 -0.00006 -0.00228 0.00000 -0.00228 -0.04162 D21 -0.03228 0.00172 0.03861 0.00000 0.03861 0.00633 D22 -3.08059 -0.00240 -0.04591 0.00000 -0.04591 -3.12649 D23 3.11137 0.00200 0.04102 0.00000 0.04102 -3.13080 D24 0.06306 -0.00212 -0.04349 0.00000 -0.04349 0.01956 D25 0.00402 -0.00004 0.00102 0.00000 0.00102 0.00504 D26 -3.13694 -0.00003 0.00066 0.00000 0.00066 -3.13628 D27 -3.13913 -0.00009 0.00205 0.00000 0.00205 -3.13708 D28 0.00309 -0.00007 0.00169 0.00000 0.00169 0.00478 D29 0.01584 -0.00001 -0.00279 0.00000 -0.00279 0.01304 D30 -3.12693 0.00004 -0.00367 0.00000 -0.00367 -3.13060 D31 -3.12636 -0.00003 -0.00245 0.00000 -0.00245 -3.12881 D32 0.01406 0.00003 -0.00332 0.00000 -0.00332 0.01073 Item Value Threshold Converged? Maximum Force 0.007989 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.093370 0.001800 NO RMS Displacement 0.017095 0.001200 NO Predicted change in Energy=-4.587777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639839 0.511447 -0.077898 2 6 0 -3.169103 0.437253 -0.045410 3 6 0 -2.427142 1.721797 0.021320 4 6 0 -3.223519 2.955604 0.117135 5 6 0 -4.571190 2.941628 0.101216 6 6 0 -5.300065 1.684107 -0.006938 7 1 0 -5.171369 -0.437173 -0.160278 8 1 0 -2.663661 3.887407 0.201701 9 1 0 -5.158714 3.856125 0.167338 10 1 0 -6.387660 1.736259 -0.025400 11 6 0 -1.088863 1.784457 -0.007707 12 6 0 -2.548807 -0.758459 -0.073194 13 1 0 -1.476080 -0.877073 -0.036713 14 1 0 -3.074382 -1.699360 -0.139836 15 1 0 -0.452681 0.916282 -0.086721 16 1 0 -0.537078 2.710113 0.053608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472965 0.000000 3 C 2.524049 1.484928 0.000000 4 C 2.831591 2.524178 1.471625 0.000000 5 C 2.437740 2.873889 2.468059 1.347837 0.000000 6 C 1.347615 2.469236 2.873310 2.438061 1.457503 7 H 1.090500 2.187895 3.496414 3.921991 3.441641 8 H 3.921806 3.495725 2.185943 1.090343 2.131492 9 H 3.393559 3.961375 3.469606 2.135049 1.088972 10 H 2.134900 3.470868 3.960820 3.393951 2.183692 11 C 3.772918 2.478665 1.340059 2.438017 3.671172 12 C 2.446446 1.347318 2.485036 3.779646 4.220319 13 H 3.455293 2.143328 2.768033 4.215048 4.917439 14 H 2.709642 2.140795 3.485571 4.664437 4.882347 15 H 4.206693 2.758646 2.135187 3.446439 4.593415 16 H 4.656616 3.478973 2.133109 2.698383 4.041030 6 7 8 9 10 6 C 0.000000 7 H 2.130706 0.000000 8 H 3.442192 5.012147 0.000000 9 H 2.183578 4.305798 2.495485 0.000000 10 H 1.089001 2.494266 4.306644 2.457903 0.000000 11 C 4.212398 4.650352 2.635571 4.570135 5.299046 12 C 3.679666 2.643604 4.655408 5.306962 4.578503 13 H 4.602542 3.723431 4.916041 6.000549 5.563564 14 H 4.052059 2.447629 5.612246 5.941566 4.774346 15 H 4.908468 4.909508 3.714728 5.554635 5.991670 16 H 4.872618 5.606051 2.435223 4.762961 5.931606 11 12 13 14 15 11 C 0.000000 12 C 2.932942 0.000000 13 H 2.689706 1.079881 0.000000 14 H 4.012073 1.079799 1.800378 0.000000 15 H 1.079213 2.683036 2.065422 3.703744 0.000000 16 H 1.079382 4.011748 3.709149 5.091049 1.801290 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 -0.684047 1.418094 0.027857 2 6 0 0.622858 0.739387 -0.003443 3 6 0 0.615570 -0.745511 0.002695 4 6 0 -0.695645 -1.412914 -0.028409 5 6 0 -1.852280 -0.720996 -0.018034 6 6 0 -1.846276 0.736032 0.018711 7 1 0 -0.663689 2.508029 0.056433 8 1 0 -0.683123 -2.502728 -0.059987 9 1 0 -2.821656 -1.216820 -0.036191 10 1 0 -2.811490 1.239997 0.036155 11 6 0 1.740689 -1.472482 0.039824 12 6 0 1.761143 1.459334 -0.038808 13 1 0 2.746525 1.019295 -0.077925 14 1 0 1.782374 2.538842 -0.025504 15 1 0 2.729095 -1.040491 0.073555 16 1 0 1.749900 -2.551789 0.031099 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2270160 2.3546576 1.3619721 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 186.7194523192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000003 0.000255 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000008 -0.000713 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873609893167E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-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 -0.000521108 0.000138805 -0.000254536 2 6 0.001015349 -0.005367226 -0.000531762 3 6 -0.003181132 -0.000060320 0.000382269 4 6 -0.001988144 0.001232522 0.000416585 5 6 0.001195678 0.000557582 0.000059595 6 6 0.000190566 -0.001046775 -0.000035521 7 1 0.000179182 0.000226969 0.000102595 8 1 -0.000243214 -0.000038015 -0.000171424 9 1 0.000142834 -0.000132776 0.000034288 10 1 0.000201279 -0.000046006 -0.000078326 11 6 0.004536446 0.000726965 0.000631940 12 6 -0.002554451 0.003424285 -0.000398240 13 1 -0.000131325 0.000120257 -0.000123398 14 1 -0.000017225 0.000406573 0.000555465 15 1 0.000750729 -0.000235776 -0.000088626 16 1 0.000424535 0.000092937 -0.000500901 ------------------------------------------------------------------- Cartesian Forces: Max 0.005367226 RMS 0.001377235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005730515 RMS 0.000993636 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 13 ITU= 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01471 0.01516 0.01730 0.01933 Eigenvalues --- 0.02145 0.02153 0.02155 0.02156 0.02158 Eigenvalues --- 0.02266 0.03337 0.04364 0.12747 0.15245 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16065 Eigenvalues --- 0.16181 0.21997 0.22053 0.24442 0.24944 Eigenvalues --- 0.26794 0.33361 0.33698 0.33717 0.33723 Eigenvalues --- 0.34569 0.37090 0.37173 0.37231 0.37689 Eigenvalues --- 0.41916 0.44283 0.45193 0.46128 0.48600 Eigenvalues --- 0.66429 0.83190 RFO step: Lambda=-1.93007215D-04 EMin= 2.38996737D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.02038774 RMS(Int)= 0.00061047 Iteration 2 RMS(Cart)= 0.00063191 RMS(Int)= 0.00011149 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00011149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78350 -0.00025 0.00000 0.00169 0.00169 2.78519 R2 2.54662 -0.00085 0.00000 -0.00354 -0.00354 2.54309 R3 2.06075 -0.00029 0.00000 -0.00042 -0.00042 2.06033 R4 2.80611 0.00222 0.00000 0.00402 0.00402 2.81013 R5 2.54606 -0.00475 0.00000 -0.00600 -0.00600 2.54006 R6 2.78097 0.00159 0.00000 0.00314 0.00314 2.78411 R7 2.53234 0.00573 0.00000 0.00030 0.00030 2.53264 R8 2.54704 -0.00114 0.00000 -0.00464 -0.00464 2.54240 R9 2.06045 -0.00017 0.00000 -0.00044 -0.00044 2.06001 R10 2.75428 0.00049 0.00000 0.00210 0.00210 2.75639 R11 2.05786 -0.00019 0.00000 -0.00079 -0.00079 2.05707 R12 2.05791 -0.00020 0.00000 -0.00080 -0.00080 2.05711 R13 2.03942 0.00064 0.00000 0.00118 0.00118 2.04059 R14 2.03974 0.00027 0.00000 0.00023 0.00023 2.03997 R15 2.04068 -0.00015 0.00000 0.00054 0.00054 2.04122 R16 2.04052 -0.00038 0.00000 0.00006 0.00006 2.04058 A1 2.13158 0.00009 0.00000 0.00046 0.00046 2.13204 A2 2.03145 -0.00009 0.00000 -0.00032 -0.00032 2.03112 A3 2.12016 0.00000 0.00000 -0.00013 -0.00013 2.12002 A4 2.04466 0.00006 0.00000 -0.00079 -0.00079 2.04387 A5 2.09896 -0.00088 0.00000 -0.00149 -0.00150 2.09746 A6 2.13957 0.00082 0.00000 0.00228 0.00228 2.14185 A7 2.04631 -0.00088 0.00000 -0.00157 -0.00157 2.04474 A8 2.13942 0.00097 0.00000 0.00272 0.00272 2.14214 A9 2.09745 -0.00010 0.00000 -0.00114 -0.00115 2.09630 A10 2.13132 0.00011 0.00000 0.00074 0.00074 2.13205 A11 2.03049 0.00013 0.00000 -0.00004 -0.00004 2.03045 A12 2.12138 -0.00024 0.00000 -0.00070 -0.00070 2.12068 A13 2.10580 0.00026 0.00000 0.00055 0.00054 2.10635 A14 2.12943 -0.00018 0.00000 -0.00042 -0.00042 2.12901 A15 2.04795 -0.00008 0.00000 -0.00013 -0.00013 2.04782 A16 2.10561 0.00036 0.00000 0.00057 0.00057 2.10618 A17 2.12948 -0.00022 0.00000 -0.00028 -0.00028 2.12919 A18 2.04809 -0.00013 0.00000 -0.00029 -0.00029 2.04781 A19 2.15637 0.00040 0.00000 0.00236 0.00183 2.15819 A20 2.15244 0.00016 0.00000 0.00302 0.00249 2.15492 A21 1.97435 -0.00055 0.00000 -0.00495 -0.00549 1.96886 A22 2.15811 0.00000 0.00000 0.00117 0.00107 2.15918 A23 2.15376 -0.00021 0.00000 0.00163 0.00153 2.15529 A24 1.97130 0.00021 0.00000 -0.00268 -0.00278 1.96852 D1 -0.03691 0.00002 0.00000 0.00149 0.00148 -0.03543 D2 3.10223 -0.00005 0.00000 -0.00046 -0.00046 3.10177 D3 3.10733 0.00005 0.00000 -0.00091 -0.00091 3.10642 D4 -0.03671 -0.00002 0.00000 -0.00286 -0.00286 -0.03957 D5 0.00407 -0.00002 0.00000 -0.00369 -0.00369 0.00039 D6 -3.13537 -0.00003 0.00000 -0.00523 -0.00523 -3.14060 D7 -3.14030 -0.00005 0.00000 -0.00117 -0.00117 -3.14147 D8 0.00344 -0.00006 0.00000 -0.00271 -0.00271 0.00073 D9 0.05191 -0.00004 0.00000 0.00056 0.00056 0.05247 D10 -3.08534 0.00003 0.00000 -0.00137 -0.00137 -3.08672 D11 -3.08717 0.00003 0.00000 0.00257 0.00257 -3.08460 D12 0.05876 0.00010 0.00000 0.00063 0.00063 0.05939 D13 -3.12483 -0.00007 0.00000 -0.05282 -0.05283 3.10553 D14 0.02279 -0.00042 0.00000 -0.08175 -0.08175 -0.05896 D15 0.01418 -0.00014 0.00000 -0.05489 -0.05489 -0.04071 D16 -3.12139 -0.00049 0.00000 -0.08382 -0.08382 3.07798 D17 -0.03790 0.00003 0.00000 -0.00043 -0.00043 -0.03833 D18 3.10420 0.00011 0.00000 0.00180 0.00180 3.10600 D19 3.09946 -0.00004 0.00000 0.00147 0.00147 3.10093 D20 -0.04162 0.00004 0.00000 0.00369 0.00369 -0.03793 D21 0.00633 0.00001 0.00000 0.02319 0.02318 0.02951 D22 -3.12649 -0.00046 0.00000 -0.04211 -0.04210 3.11459 D23 -3.13080 0.00008 0.00000 0.02120 0.02119 -3.10961 D24 0.01956 -0.00039 0.00000 -0.04410 -0.04409 -0.02453 D25 0.00504 0.00000 0.00000 -0.00169 -0.00169 0.00336 D26 -3.13628 0.00002 0.00000 -0.00117 -0.00117 -3.13745 D27 -3.13708 -0.00008 0.00000 -0.00403 -0.00403 -3.14111 D28 0.00478 -0.00007 0.00000 -0.00352 -0.00351 0.00127 D29 0.01304 0.00002 0.00000 0.00386 0.00386 0.01691 D30 -3.13060 0.00003 0.00000 0.00533 0.00534 -3.12527 D31 -3.12881 0.00001 0.00000 0.00337 0.00337 -3.12543 D32 0.01073 0.00002 0.00000 0.00484 0.00484 0.01558 Item Value Threshold Converged? Maximum Force 0.005731 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.125116 0.001800 NO RMS Displacement 0.020351 0.001200 NO Predicted change in Energy=-9.894223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640002 0.511487 -0.086111 2 6 0 -3.168613 0.435334 -0.047729 3 6 0 -2.425372 1.721102 0.027994 4 6 0 -3.224491 2.954890 0.126721 5 6 0 -4.569623 2.940461 0.105160 6 6 0 -5.298707 1.682813 -0.014506 7 1 0 -5.171859 -0.436027 -0.175858 8 1 0 -2.666136 3.886868 0.216125 9 1 0 -5.157222 3.854172 0.174499 10 1 0 -6.385634 1.735902 -0.042184 11 6 0 -1.086939 1.786868 0.006739 12 6 0 -2.552928 -0.759173 -0.076015 13 1 0 -1.479605 -0.880395 -0.082953 14 1 0 -3.080248 -1.701489 -0.073628 15 1 0 -0.446828 0.922921 -0.092752 16 1 0 -0.535945 2.714680 0.036723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473858 0.000000 3 C 2.526020 1.487058 0.000000 4 C 2.831817 2.526205 1.473285 0.000000 5 C 2.437510 2.874346 2.467915 1.345382 0.000000 6 C 1.345743 2.468725 2.873904 2.437313 1.458617 7 H 1.090279 2.188306 3.498279 3.922004 3.441269 8 H 3.921822 3.497883 2.187213 1.090108 2.128675 9 H 3.392489 3.961363 3.469071 2.132238 1.088553 10 H 2.132687 3.469976 3.960912 3.392239 2.184164 11 C 3.776172 2.482534 1.340216 2.438810 3.670088 12 C 2.443472 1.344141 2.485730 3.779730 4.217484 13 H 3.453325 2.141292 2.770302 4.218767 4.917574 14 H 2.707443 2.138807 3.486162 4.662919 4.878310 15 H 4.213316 2.765480 2.136892 3.448547 4.594243 16 H 4.659660 3.483316 2.134762 2.700756 4.040572 6 7 8 9 10 6 C 0.000000 7 H 2.128757 0.000000 8 H 3.441144 5.011957 0.000000 9 H 2.184157 4.304506 2.491648 0.000000 10 H 1.088575 2.491665 4.304421 2.458255 0.000000 11 C 4.213106 4.654157 2.635849 4.568269 5.299166 12 C 3.675102 2.640680 4.656593 5.303589 4.573421 13 H 4.600028 3.720058 4.921798 6.000606 5.560197 14 H 4.047043 2.446770 5.611166 5.936393 4.768881 15 H 4.911648 4.917272 3.715604 5.554409 5.994407 16 H 4.873528 5.609265 2.438017 4.761683 5.931535 11 12 13 14 15 11 C 0.000000 12 C 2.939098 0.000000 13 H 2.697504 1.080169 0.000000 14 H 4.018505 1.079830 1.798983 0.000000 15 H 1.079836 2.695437 2.078142 3.717902 0.000000 16 H 1.079504 4.018531 3.718788 5.097864 1.798640 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 -0.687070 1.417173 0.031662 2 6 0 0.622582 0.741937 -0.001855 3 6 0 0.618427 -0.745114 0.000492 4 6 0 -0.693894 -1.413905 -0.032675 5 6 0 -1.849316 -0.724774 -0.020332 6 6 0 -1.846004 0.733198 0.022882 7 1 0 -0.669508 2.506833 0.063920 8 1 0 -0.680742 -2.503445 -0.065312 9 1 0 -2.817461 -1.221979 -0.041100 10 1 0 -2.811883 1.234697 0.046787 11 6 0 1.743295 -1.472947 0.033781 12 6 0 1.754937 1.465254 -0.037913 13 1 0 2.744041 1.031211 -0.031229 14 1 0 1.771671 2.543319 -0.097313 15 1 0 2.732583 -1.043487 0.087815 16 1 0 1.753557 -2.552079 0.060183 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198844 2.3575187 1.3617592 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 186.7113877948 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000011 -0.000968 Ang= -0.11 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) = 0.874921210917E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 0.000748560 -0.001289872 0.000692163 2 6 -0.000265448 -0.001177406 0.000029056 3 6 -0.003601572 -0.000131281 -0.000274574 4 6 0.001205743 0.000319172 0.000315300 5 6 -0.001633605 -0.000045915 -0.000042292 6 6 -0.000500717 0.001071792 0.000114722 7 1 0.000176114 0.000008646 0.000042053 8 1 0.000057567 0.000022332 -0.000054693 9 1 -0.000175774 0.000048901 0.000007795 10 1 -0.000088994 0.000100964 -0.000066828 11 6 0.004163868 0.000474358 -0.003921235 12 6 -0.000333361 0.000346132 0.001405869 13 1 -0.000092543 0.000147574 0.000612472 14 1 -0.000130036 0.000333796 -0.001696057 15 1 0.000328396 -0.000304401 0.001332427 16 1 0.000141802 0.000075209 0.001503823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163868 RMS 0.001171541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004657138 RMS 0.000745109 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 13 14 DE= 1.31D-04 DEPred=-9.89D-05 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.57D-01 DXMaxT set to 9.11D-02 ITU= -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01212 0.01474 0.01562 0.01702 0.01753 Eigenvalues --- 0.02149 0.02155 0.02156 0.02156 0.02169 Eigenvalues --- 0.02290 0.03999 0.04511 0.11307 0.14969 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16087 Eigenvalues --- 0.16196 0.21996 0.22064 0.24442 0.24897 Eigenvalues --- 0.26919 0.33369 0.33715 0.33718 0.33744 Eigenvalues --- 0.35081 0.37017 0.37094 0.37231 0.37790 Eigenvalues --- 0.41885 0.43841 0.45168 0.46064 0.49838 Eigenvalues --- 0.66645 0.79959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.95058956D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29784 0.70216 Iteration 1 RMS(Cart)= 0.01565261 RMS(Int)= 0.00034464 Iteration 2 RMS(Cart)= 0.00035505 RMS(Int)= 0.00002306 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78519 -0.00027 -0.00119 0.00014 -0.00104 2.78415 R2 2.54309 0.00128 0.00248 -0.00023 0.00225 2.54534 R3 2.06033 -0.00010 0.00029 -0.00129 -0.00099 2.05934 R4 2.81013 0.00071 -0.00283 0.00469 0.00186 2.81199 R5 2.54006 -0.00100 0.00422 -0.00711 -0.00289 2.53716 R6 2.78411 0.00063 -0.00220 0.00213 -0.00007 2.78403 R7 2.53264 0.00466 -0.00021 0.00863 0.00842 2.54106 R8 2.54240 0.00172 0.00326 -0.00006 0.00320 2.54560 R9 2.06001 0.00004 0.00031 -0.00079 -0.00048 2.05953 R10 2.75639 -0.00012 -0.00148 0.00018 -0.00130 2.75509 R11 2.05707 0.00014 0.00056 -0.00027 0.00029 2.05735 R12 2.05711 0.00010 0.00056 -0.00021 0.00036 2.05747 R13 2.04059 0.00032 -0.00083 0.00036 -0.00047 2.04013 R14 2.03997 0.00018 -0.00016 0.00040 0.00024 2.04021 R15 2.04122 -0.00011 -0.00038 -0.00070 -0.00108 2.04014 R16 2.04058 -0.00023 -0.00004 -0.00075 -0.00080 2.03979 A1 2.13204 0.00010 -0.00032 0.00002 -0.00031 2.13173 A2 2.03112 -0.00020 0.00023 -0.00096 -0.00074 2.03039 A3 2.12002 0.00010 0.00009 0.00094 0.00103 2.12105 A4 2.04387 0.00032 0.00055 0.00012 0.00067 2.04454 A5 2.09746 -0.00042 0.00105 -0.00228 -0.00123 2.09623 A6 2.14185 0.00010 -0.00160 0.00215 0.00055 2.14240 A7 2.04474 -0.00026 0.00110 -0.00146 -0.00036 2.04438 A8 2.14214 0.00018 -0.00191 0.00144 -0.00048 2.14166 A9 2.09630 0.00008 0.00080 0.00001 0.00081 2.09712 A10 2.13205 0.00000 -0.00052 0.00030 -0.00022 2.13183 A11 2.03045 -0.00004 0.00003 0.00047 0.00050 2.03095 A12 2.12068 0.00004 0.00049 -0.00078 -0.00029 2.12039 A13 2.10635 -0.00013 -0.00038 0.00036 -0.00002 2.10632 A14 2.12901 0.00019 0.00029 -0.00012 0.00017 2.12919 A15 2.04782 -0.00006 0.00009 -0.00024 -0.00015 2.04768 A16 2.10618 -0.00005 -0.00040 0.00073 0.00033 2.10651 A17 2.12919 0.00012 0.00020 -0.00026 -0.00006 2.12913 A18 2.04781 -0.00007 0.00020 -0.00047 -0.00027 2.04754 A19 2.15819 0.00021 -0.00128 0.00071 -0.00068 2.15751 A20 2.15492 -0.00002 -0.00175 -0.00319 -0.00505 2.14987 A21 1.96886 -0.00008 0.00385 0.00318 0.00692 1.97579 A22 2.15918 -0.00004 -0.00075 -0.00043 -0.00119 2.15798 A23 2.15529 -0.00021 -0.00107 -0.00295 -0.00404 2.15125 A24 1.96852 0.00026 0.00195 0.00349 0.00543 1.97395 D1 -0.03543 -0.00004 -0.00104 0.00026 -0.00078 -0.03621 D2 3.10177 0.00003 0.00032 -0.00187 -0.00155 3.10022 D3 3.10642 -0.00004 0.00064 0.00392 0.00456 3.11098 D4 -0.03957 0.00003 0.00201 0.00179 0.00380 -0.03577 D5 0.00039 -0.00003 0.00259 0.00299 0.00558 0.00597 D6 -3.14060 -0.00004 0.00367 0.00422 0.00789 -3.13270 D7 -3.14147 -0.00003 0.00082 -0.00086 -0.00004 -3.14152 D8 0.00073 -0.00004 0.00190 0.00037 0.00227 0.00300 D9 0.05247 0.00009 -0.00040 -0.00120 -0.00160 0.05088 D10 -3.08672 -0.00007 0.00096 0.00222 0.00319 -3.08353 D11 -3.08460 0.00002 -0.00180 0.00100 -0.00080 -3.08541 D12 0.05939 -0.00014 -0.00044 0.00442 0.00398 0.06337 D13 3.10553 0.00048 0.03709 -0.00144 0.03565 3.14118 D14 -0.05896 0.00141 0.05740 0.00536 0.06276 0.00380 D15 -0.04071 0.00056 0.03854 -0.00370 0.03484 -0.00587 D16 3.07798 0.00148 0.05885 0.00310 0.06195 3.13993 D17 -0.03833 -0.00009 0.00030 -0.00129 -0.00099 -0.03931 D18 3.10600 -0.00004 -0.00126 0.00280 0.00153 3.10753 D19 3.10093 0.00007 -0.00103 -0.00461 -0.00564 3.09529 D20 -0.03793 0.00012 -0.00259 -0.00053 -0.00312 -0.04105 D21 0.02951 -0.00108 -0.01628 -0.01745 -0.03373 -0.00422 D22 3.11459 0.00136 0.02956 -0.00094 0.02862 -3.13997 D23 -3.10961 -0.00124 -0.01488 -0.01393 -0.02880 -3.13841 D24 -0.02453 0.00120 0.03096 0.00259 0.03355 0.00902 D25 0.00336 0.00005 0.00119 0.00464 0.00582 0.00918 D26 -3.13745 0.00005 0.00082 0.00572 0.00654 -3.13091 D27 -3.14111 -0.00001 0.00283 0.00035 0.00318 -3.13793 D28 0.00127 -0.00001 0.00247 0.00143 0.00390 0.00517 D29 0.01691 0.00002 -0.00271 -0.00552 -0.00824 0.00867 D30 -3.12527 0.00003 -0.00375 -0.00670 -0.01044 -3.13571 D31 -3.12543 0.00002 -0.00237 -0.00655 -0.00892 -3.13436 D32 0.01558 0.00003 -0.00340 -0.00773 -0.01113 0.00445 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.096864 0.001800 NO RMS Displacement 0.015655 0.001200 NO Predicted change in Energy=-2.104345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639614 0.509851 -0.080766 2 6 0 -3.168597 0.434879 -0.047240 3 6 0 -2.424702 1.721668 0.023940 4 6 0 -3.224032 2.955380 0.121310 5 6 0 -4.570872 2.940224 0.101301 6 6 0 -5.299192 1.681974 -0.007854 7 1 0 -5.170227 -0.438462 -0.162710 8 1 0 -2.666411 3.887952 0.205876 9 1 0 -5.159003 3.854280 0.163595 10 1 0 -6.386586 1.733948 -0.024667 11 6 0 -1.081962 1.787320 -0.005702 12 6 0 -2.554309 -0.758642 -0.074814 13 1 0 -1.481771 -0.879956 -0.053123 14 1 0 -3.085679 -1.696865 -0.124886 15 1 0 -0.442646 0.920473 -0.078933 16 1 0 -0.534547 2.716391 0.046899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473308 0.000000 3 C 2.526915 1.488043 0.000000 4 C 2.832899 2.526739 1.473246 0.000000 5 C 2.438152 2.874925 2.469192 1.347074 0.000000 6 C 1.346935 2.469055 2.874940 2.438141 1.457928 7 H 1.089754 2.186911 3.498415 3.922564 3.441576 8 H 3.922660 3.498568 2.187307 1.089855 2.129812 9 H 3.393329 3.962130 3.470438 2.133992 1.088705 10 H 2.133886 3.470381 3.962201 3.393369 2.183526 11 C 3.780799 2.486939 1.344671 2.443146 3.676021 12 C 2.440821 1.342610 2.485656 3.779015 4.216533 13 H 3.450261 2.138740 2.768304 4.216125 4.915299 14 H 2.699307 2.134768 3.485026 4.660809 4.874377 15 H 4.217008 2.769046 2.140338 3.452109 4.599363 16 H 4.662262 3.486026 2.136044 2.701108 4.042893 6 7 8 9 10 6 C 0.000000 7 H 2.129992 0.000000 8 H 3.441447 5.012266 0.000000 9 H 2.183566 4.305141 2.493178 0.000000 10 H 1.088765 2.493582 4.304949 2.457277 0.000000 11 C 4.218546 4.657538 2.639678 4.574194 5.304926 12 C 3.673619 2.636905 4.656414 5.302860 4.571855 13 H 4.597634 3.716401 4.919695 5.998500 5.557923 14 H 4.041026 2.435231 5.610292 5.932715 4.761986 15 H 4.916399 4.919731 3.719164 5.559683 5.999593 16 H 4.875946 5.611288 2.437760 4.763822 5.934364 11 12 13 14 15 11 C 0.000000 12 C 2.941853 0.000000 13 H 2.697490 1.079595 0.000000 14 H 4.021023 1.079409 1.801391 0.000000 15 H 1.079589 2.697882 2.078940 3.719972 0.000000 16 H 1.079631 4.021206 3.720342 5.100452 1.802665 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 -0.691375 1.415605 0.029462 2 6 0 0.619834 0.744517 -0.002279 3 6 0 0.621124 -0.743522 0.000957 4 6 0 -0.688965 -1.416647 -0.031076 5 6 0 -1.847964 -0.730251 -0.017330 6 6 0 -1.849069 0.727224 0.018994 7 1 0 -0.676355 2.504917 0.056589 8 1 0 -0.672797 -2.505954 -0.061586 9 1 0 -2.814824 -1.230519 -0.031215 10 1 0 -2.816806 1.225884 0.034310 11 6 0 1.752597 -1.469069 0.039567 12 6 0 1.747854 1.471746 -0.038447 13 1 0 2.737172 1.040242 -0.062535 14 1 0 1.756417 2.551113 -0.042586 15 1 0 2.740536 -1.034643 0.067195 16 1 0 1.762440 -2.548654 0.040738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167759 2.3559989 1.3605970 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 186.6704726318 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000007 -0.000021 -0.001774 Ang= -0.20 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) = 0.873016843681E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.000136127 0.000362483 0.000307438 2 6 -0.000247225 0.001498751 0.000098589 3 6 0.000994941 -0.000351961 -0.000257869 4 6 -0.000296231 -0.000071592 -0.000183130 5 6 0.000416948 0.000128362 0.000025070 6 6 -0.000065555 -0.000319234 -0.000007114 7 1 -0.000106527 -0.000077272 -0.000025082 8 1 0.000050574 0.000052173 -0.000050323 9 1 0.000005843 -0.000020629 0.000173063 10 1 0.000028408 0.000010380 -0.000173012 11 6 -0.001717440 0.000220322 0.000624086 12 6 0.000323965 -0.000819340 -0.000431722 13 1 0.000175076 -0.000221137 0.000239763 14 1 0.000169793 -0.000252079 0.000030785 15 1 0.000183240 0.000081990 -0.000207502 16 1 0.000220319 -0.000221218 -0.000163040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717440 RMS 0.000433986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458348 RMS 0.000262961 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 13 14 15 DE= -1.90D-04 DEPred=-2.10D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.5315D-01 3.6861D-01 Trust test= 9.05D-01 RLast= 1.23D-01 DXMaxT set to 1.53D-01 ITU= 1 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01320 0.01474 0.01636 0.01725 0.01863 Eigenvalues --- 0.02148 0.02155 0.02155 0.02156 0.02173 Eigenvalues --- 0.02303 0.04311 0.04478 0.11841 0.14758 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16082 Eigenvalues --- 0.16164 0.21991 0.22037 0.24445 0.24898 Eigenvalues --- 0.26901 0.33265 0.33716 0.33720 0.33754 Eigenvalues --- 0.34881 0.37027 0.37113 0.37231 0.37650 Eigenvalues --- 0.41862 0.43948 0.45207 0.46160 0.50868 Eigenvalues --- 0.74452 0.80674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-7.98918814D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71718 0.08454 0.19828 Iteration 1 RMS(Cart)= 0.00286679 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78415 0.00020 -0.00004 0.00031 0.00027 2.78441 R2 2.54534 -0.00021 0.00006 -0.00078 -0.00072 2.54462 R3 2.05934 0.00012 0.00036 0.00032 0.00068 2.06002 R4 2.81199 -0.00036 -0.00132 -0.00020 -0.00153 2.81047 R5 2.53716 0.00146 0.00201 -0.00027 0.00174 2.53890 R6 2.78403 -0.00007 -0.00060 0.00068 0.00008 2.78411 R7 2.54106 -0.00131 -0.00244 0.00065 -0.00179 2.53927 R8 2.54560 -0.00034 0.00002 -0.00115 -0.00113 2.54447 R9 2.05953 0.00007 0.00022 0.00019 0.00041 2.05994 R10 2.75509 0.00013 -0.00005 0.00070 0.00065 2.75573 R11 2.05735 -0.00001 0.00008 -0.00014 -0.00006 2.05729 R12 2.05747 -0.00003 0.00006 -0.00021 -0.00015 2.05732 R13 2.04013 0.00006 -0.00010 0.00061 0.00050 2.04063 R14 2.04021 -0.00009 -0.00011 -0.00003 -0.00014 2.04007 R15 2.04014 0.00020 0.00020 0.00046 0.00066 2.04080 R16 2.03979 0.00013 0.00021 0.00014 0.00035 2.04014 A1 2.13173 0.00003 0.00000 0.00016 0.00015 2.13189 A2 2.03039 0.00004 0.00027 0.00018 0.00045 2.03084 A3 2.12105 -0.00007 -0.00026 -0.00033 -0.00059 2.12046 A4 2.04454 -0.00010 -0.00003 -0.00004 -0.00008 2.04446 A5 2.09623 0.00013 0.00064 -0.00005 0.00059 2.09682 A6 2.14240 -0.00003 -0.00061 0.00009 -0.00051 2.14189 A7 2.04438 0.00011 0.00041 -0.00026 0.00015 2.04453 A8 2.14166 0.00003 -0.00040 0.00070 0.00029 2.14196 A9 2.09712 -0.00014 0.00000 -0.00043 -0.00043 2.09669 A10 2.13183 0.00003 -0.00008 0.00021 0.00012 2.13195 A11 2.03095 -0.00003 -0.00013 -0.00017 -0.00030 2.03065 A12 2.12039 0.00001 0.00022 -0.00004 0.00019 2.12057 A13 2.10632 -0.00001 -0.00010 0.00002 -0.00008 2.10624 A14 2.12919 0.00000 0.00003 -0.00001 0.00003 2.12921 A15 2.04768 0.00001 0.00007 -0.00001 0.00005 2.04773 A16 2.10651 -0.00005 -0.00021 -0.00012 -0.00032 2.10619 A17 2.12913 0.00002 0.00007 0.00006 0.00014 2.12927 A18 2.04754 0.00003 0.00013 0.00006 0.00019 2.04773 A19 2.15751 0.00005 -0.00017 0.00098 0.00084 2.15835 A20 2.14987 0.00029 0.00094 0.00275 0.00372 2.15360 A21 1.97579 -0.00034 -0.00087 -0.00372 -0.00455 1.97123 A22 2.15798 0.00007 0.00013 0.00051 0.00064 2.15863 A23 2.15125 0.00024 0.00084 0.00165 0.00249 2.15374 A24 1.97395 -0.00031 -0.00098 -0.00215 -0.00313 1.97082 D1 -0.03621 0.00002 -0.00007 0.00040 0.00033 -0.03588 D2 3.10022 0.00002 0.00053 0.00063 0.00115 3.10137 D3 3.11098 -0.00002 -0.00111 -0.00185 -0.00296 3.10802 D4 -0.03577 -0.00003 -0.00051 -0.00163 -0.00214 -0.03791 D5 0.00597 -0.00005 -0.00085 -0.00287 -0.00372 0.00225 D6 -3.13270 -0.00008 -0.00120 -0.00442 -0.00562 -3.13832 D7 -3.14152 0.00000 0.00024 -0.00050 -0.00025 3.14141 D8 0.00300 -0.00003 -0.00010 -0.00205 -0.00215 0.00084 D9 0.05088 -0.00002 0.00034 0.00066 0.00100 0.05188 D10 -3.08353 -0.00003 -0.00063 -0.00139 -0.00201 -3.08555 D11 -3.08541 -0.00001 -0.00028 0.00043 0.00015 -3.08525 D12 0.06337 -0.00002 -0.00125 -0.00161 -0.00286 0.06051 D13 3.14118 0.00021 0.00039 0.00585 0.00624 -3.13576 D14 0.00380 -0.00003 -0.00154 0.00266 0.00112 0.00492 D15 -0.00587 0.00020 0.00103 0.00609 0.00712 0.00124 D16 3.13993 -0.00003 -0.00090 0.00290 0.00200 -3.14126 D17 -0.03931 0.00004 0.00036 0.00083 0.00120 -0.03812 D18 3.10753 0.00000 -0.00079 0.00019 -0.00060 3.10693 D19 3.09529 0.00005 0.00131 0.00283 0.00414 3.09942 D20 -0.04105 0.00002 0.00015 0.00219 0.00234 -0.03872 D21 -0.00422 0.00018 0.00494 0.00186 0.00680 0.00259 D22 -3.13997 -0.00011 0.00025 -0.00073 -0.00048 -3.14045 D23 -3.13841 0.00017 0.00394 -0.00025 0.00370 -3.13472 D24 0.00902 -0.00013 -0.00074 -0.00284 -0.00359 0.00543 D25 0.00918 -0.00007 -0.00131 -0.00331 -0.00462 0.00456 D26 -3.13091 -0.00008 -0.00162 -0.00366 -0.00528 -3.13619 D27 -3.13793 -0.00003 -0.00010 -0.00264 -0.00274 -3.14066 D28 0.00517 -0.00004 -0.00041 -0.00299 -0.00339 0.00177 D29 0.00867 0.00007 0.00156 0.00439 0.00596 0.01463 D30 -3.13571 0.00010 0.00190 0.00587 0.00777 -3.12794 D31 -3.13436 0.00008 0.00185 0.00473 0.00658 -3.12777 D32 0.00445 0.00011 0.00219 0.00621 0.00840 0.01285 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.013314 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-1.046423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640179 0.510463 -0.080064 2 6 0 -3.169016 0.435392 -0.046993 3 6 0 -2.425486 1.721548 0.022529 4 6 0 -3.224575 2.955440 0.120211 5 6 0 -4.570858 2.940477 0.103262 6 6 0 -5.299616 1.682317 -0.008549 7 1 0 -5.171433 -0.437756 -0.163725 8 1 0 -2.666355 3.887965 0.204159 9 1 0 -5.158772 3.854273 0.170640 10 1 0 -6.386824 1.734723 -0.030190 11 6 0 -1.083663 1.787345 -0.005346 12 6 0 -2.553689 -0.758630 -0.074483 13 1 0 -1.480961 -0.880313 -0.047502 14 1 0 -3.082303 -1.698591 -0.125175 15 1 0 -0.443339 0.921205 -0.082005 16 1 0 -0.533083 2.714558 0.045456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473449 0.000000 3 C 2.526285 1.487235 0.000000 4 C 2.832306 2.526200 1.473287 0.000000 5 C 2.437905 2.874576 2.468791 1.346473 0.000000 6 C 1.346556 2.468959 2.874566 2.437872 1.458271 7 H 1.090114 2.187621 3.498215 3.922328 3.441573 8 H 3.922280 3.498000 2.187320 1.090073 2.129565 9 H 3.393060 3.961722 3.470059 2.133439 1.088672 10 H 2.133557 3.470279 3.961711 3.393021 2.183891 11 C 3.779526 2.485600 1.343725 2.442072 3.674513 12 C 2.442145 1.343529 2.485383 3.779195 4.217103 13 H 3.451952 2.140235 2.768882 4.216790 4.916159 14 H 2.703504 2.137175 3.485768 4.662667 4.877390 15 H 4.216892 2.768854 2.140183 3.451706 4.598717 16 H 4.662835 3.485870 2.137237 2.703284 4.044504 6 7 8 9 10 6 C 0.000000 7 H 2.129605 0.000000 8 H 3.441539 5.012246 0.000000 9 H 2.183882 4.305052 2.492870 0.000000 10 H 1.088685 2.492924 4.305027 2.457832 0.000000 11 C 4.217263 4.656825 2.638449 4.572710 5.303481 12 C 3.674600 2.638846 4.656306 5.303340 4.572931 13 H 4.598990 3.718729 4.919854 5.999181 5.559334 14 H 4.044827 2.440422 5.611692 5.935784 4.766186 15 H 4.916107 4.920195 3.718246 5.558959 5.999126 16 H 4.877323 5.612052 2.439861 4.765671 5.935662 11 12 13 14 15 11 C 0.000000 12 C 2.940705 0.000000 13 H 2.697410 1.079944 0.000000 14 H 4.020034 1.079596 1.799974 0.000000 15 H 1.079856 2.697310 2.079258 3.718780 0.000000 16 H 1.079557 4.019984 3.718899 5.099365 1.800115 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 -0.690638 1.415858 0.028980 2 6 0 0.620198 0.743718 -0.002437 3 6 0 0.620292 -0.743510 0.002287 4 6 0 -0.690247 -1.415833 -0.030040 5 6 0 -1.848363 -0.729072 -0.019217 6 6 0 -1.848614 0.728674 0.019890 7 1 0 -0.675270 2.505480 0.057919 8 1 0 -0.674431 -2.505378 -0.060029 9 1 0 -2.815445 -1.228671 -0.038188 10 1 0 -2.815872 1.227912 0.040144 11 6 0 1.750253 -1.469757 0.039017 12 6 0 1.749970 1.469921 -0.038704 13 1 0 2.739147 1.037556 -0.068182 14 1 0 1.762700 2.549437 -0.042216 15 1 0 2.739157 -1.037099 0.070098 16 1 0 1.762910 -2.549236 0.041799 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182661 2.3558044 1.3608134 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 186.6755422113 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000007 0.000421 Ang= 0.05 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) = 0.872913214939E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.000103284 -0.000257923 -0.000087798 2 6 -0.000078085 -0.000118012 -0.000006524 3 6 0.000324612 0.000064465 0.000069121 4 6 0.000335153 0.000101638 -0.000006300 5 6 -0.000349987 0.000016923 -0.000025185 6 6 -0.000131096 0.000200735 0.000037111 7 1 0.000055373 0.000016166 0.000038830 8 1 0.000011188 -0.000013271 -0.000035019 9 1 -0.000045538 -0.000006833 0.000053858 10 1 -0.000006200 0.000034189 -0.000020219 11 6 -0.000186184 0.000080988 0.000006365 12 6 -0.000046820 -0.000125861 -0.000044178 13 1 0.000010429 0.000000686 0.000017060 14 1 -0.000002528 0.000060783 0.000011856 15 1 0.000044822 -0.000026445 0.000006292 16 1 -0.000038423 -0.000028229 -0.000015270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349987 RMS 0.000112545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379989 RMS 0.000073566 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 9 8 10 12 11 13 14 15 16 DE= -1.04D-05 DEPred=-1.05D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 2.5757D-01 7.4350D-02 Trust test= 9.90D-01 RLast= 2.48D-02 DXMaxT set to 1.53D-01 ITU= 1 1 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01379 0.01461 0.01577 0.01704 0.01846 Eigenvalues --- 0.02149 0.02154 0.02156 0.02156 0.02198 Eigenvalues --- 0.02333 0.04381 0.04532 0.12045 0.15131 Eigenvalues --- 0.15999 0.16000 0.16003 0.16011 0.16058 Eigenvalues --- 0.16189 0.21994 0.22036 0.24440 0.24929 Eigenvalues --- 0.26660 0.33446 0.33715 0.33719 0.33753 Eigenvalues --- 0.34736 0.37005 0.37084 0.37230 0.37774 Eigenvalues --- 0.41919 0.44525 0.45979 0.46371 0.53034 Eigenvalues --- 0.74734 0.81857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.59936167D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94296 0.03167 0.00664 0.01872 Iteration 1 RMS(Cart)= 0.00080511 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78441 -0.00001 -0.00002 0.00006 0.00004 2.78445 R2 2.54462 0.00028 0.00005 0.00048 0.00053 2.54515 R3 2.06002 -0.00004 -0.00001 -0.00012 -0.00012 2.05989 R4 2.81047 0.00022 -0.00004 0.00059 0.00055 2.81102 R5 2.53890 0.00004 0.00009 0.00003 0.00012 2.53902 R6 2.78411 0.00010 -0.00006 0.00040 0.00034 2.78445 R7 2.53927 -0.00018 -0.00012 -0.00041 -0.00053 2.53874 R8 2.54447 0.00038 0.00007 0.00068 0.00075 2.54521 R9 2.05994 -0.00001 0.00000 -0.00002 -0.00002 2.05992 R10 2.75573 -0.00001 -0.00004 0.00011 0.00006 2.75580 R11 2.05729 0.00002 0.00001 0.00004 0.00006 2.05735 R12 2.05732 0.00001 0.00001 0.00000 0.00001 2.05733 R13 2.04063 0.00005 -0.00004 0.00021 0.00018 2.04081 R14 2.04007 -0.00004 0.00000 -0.00009 -0.00009 2.03997 R15 2.04080 0.00001 -0.00002 0.00008 0.00006 2.04086 R16 2.04014 -0.00005 0.00000 -0.00012 -0.00012 2.04002 A1 2.13189 0.00004 -0.00001 0.00015 0.00014 2.13203 A2 2.03084 -0.00006 0.00000 -0.00036 -0.00036 2.03048 A3 2.12046 0.00002 0.00001 0.00021 0.00022 2.12067 A4 2.04446 0.00001 0.00000 -0.00002 -0.00002 2.04445 A5 2.09682 -0.00012 0.00003 -0.00048 -0.00045 2.09637 A6 2.14189 0.00011 -0.00003 0.00049 0.00047 2.14235 A7 2.04453 -0.00001 0.00003 -0.00010 -0.00007 2.04446 A8 2.14196 0.00009 -0.00006 0.00045 0.00039 2.14235 A9 2.09669 -0.00008 0.00003 -0.00035 -0.00032 2.09636 A10 2.13195 -0.00001 -0.00002 0.00006 0.00005 2.13200 A11 2.03065 -0.00001 0.00001 -0.00018 -0.00017 2.03048 A12 2.12057 0.00002 0.00001 0.00011 0.00012 2.12070 A13 2.10624 -0.00003 0.00000 -0.00008 -0.00008 2.10616 A14 2.12921 0.00005 0.00000 0.00032 0.00032 2.12954 A15 2.04773 -0.00003 0.00000 -0.00024 -0.00024 2.04749 A16 2.10619 0.00000 0.00000 -0.00002 -0.00002 2.10617 A17 2.12927 0.00003 0.00000 0.00025 0.00025 2.12952 A18 2.04773 -0.00003 0.00000 -0.00023 -0.00023 2.04750 A19 2.15835 0.00004 -0.00006 0.00040 0.00033 2.15869 A20 2.15360 -0.00004 -0.00013 0.00003 -0.00010 2.15350 A21 1.97123 0.00000 0.00019 -0.00043 -0.00024 1.97100 A22 2.15863 0.00002 -0.00003 0.00020 0.00017 2.15880 A23 2.15374 -0.00004 -0.00007 -0.00009 -0.00016 2.15358 A24 1.97082 0.00002 0.00009 -0.00010 -0.00001 1.97081 D1 -0.03588 -0.00001 -0.00003 -0.00057 -0.00060 -0.03648 D2 3.10137 -0.00001 -0.00002 -0.00043 -0.00045 3.10093 D3 3.10802 0.00001 0.00007 0.00050 0.00057 3.10859 D4 -0.03791 0.00002 0.00008 0.00064 0.00072 -0.03719 D5 0.00225 0.00001 0.00014 0.00039 0.00053 0.00278 D6 -3.13832 0.00001 0.00022 0.00006 0.00027 -3.13805 D7 3.14141 -0.00002 0.00004 -0.00074 -0.00070 3.14071 D8 0.00084 -0.00002 0.00012 -0.00107 -0.00095 -0.00011 D9 0.05188 0.00000 -0.00003 -0.00016 -0.00018 0.05170 D10 -3.08555 0.00001 0.00006 0.00053 0.00059 -3.08495 D11 -3.08525 0.00000 -0.00004 -0.00030 -0.00034 -3.08559 D12 0.06051 0.00001 0.00005 0.00039 0.00044 0.06094 D13 -3.13576 0.00001 -0.00027 0.00112 0.00085 -3.13491 D14 0.00492 -0.00001 -0.00013 -0.00009 -0.00022 0.00470 D15 0.00124 0.00001 -0.00026 0.00127 0.00101 0.00226 D16 -3.14126 -0.00001 -0.00012 0.00006 -0.00006 -3.14132 D17 -0.03812 0.00002 -0.00004 0.00113 0.00109 -0.03702 D18 3.10693 0.00002 -0.00004 0.00079 0.00076 3.10769 D19 3.09942 0.00001 -0.00012 0.00046 0.00034 3.09976 D20 -0.03872 0.00000 -0.00012 0.00013 0.00000 -0.03871 D21 0.00259 -0.00001 0.00003 -0.00128 -0.00124 0.00135 D22 -3.14045 -0.00002 0.00009 -0.00150 -0.00141 3.14133 D23 -3.13472 0.00000 0.00012 -0.00057 -0.00044 -3.13516 D24 0.00543 -0.00001 0.00018 -0.00079 -0.00061 0.00482 D25 0.00456 -0.00002 0.00015 -0.00137 -0.00122 0.00334 D26 -3.13619 -0.00003 0.00016 -0.00187 -0.00171 -3.13790 D27 -3.14066 -0.00002 0.00015 -0.00102 -0.00087 -3.14153 D28 0.00177 -0.00003 0.00016 -0.00152 -0.00136 0.00042 D29 0.01463 0.00001 -0.00020 0.00060 0.00040 0.01503 D30 -3.12794 0.00001 -0.00028 0.00092 0.00064 -3.12730 D31 -3.12777 0.00002 -0.00021 0.00108 0.00087 -3.12690 D32 0.01285 0.00002 -0.00029 0.00140 0.00111 0.01395 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002824 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-6.969899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639968 0.510371 -0.080674 2 6 0 -3.168800 0.435193 -0.047096 3 6 0 -2.425076 1.721557 0.022734 4 6 0 -3.224321 2.955603 0.119946 5 6 0 -4.571005 2.940584 0.103554 6 6 0 -5.299668 1.682367 -0.008668 7 1 0 -5.170899 -0.437982 -0.163994 8 1 0 -2.665988 3.888092 0.203377 9 1 0 -5.159249 3.854114 0.172135 10 1 0 -6.386871 1.734943 -0.030426 11 6 0 -1.083559 1.787834 -0.005301 12 6 0 -2.554055 -0.759199 -0.074611 13 1 0 -1.481414 -0.881659 -0.046535 14 1 0 -3.083264 -1.698744 -0.125463 15 1 0 -0.442561 0.922013 -0.081225 16 1 0 -0.533454 2.715328 0.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.526541 1.487526 0.000000 4 C 2.832572 2.526550 1.473469 0.000000 5 C 2.438162 2.875041 2.469326 1.346868 0.000000 6 C 1.346834 2.469315 2.875030 2.438183 1.458305 7 H 1.090048 2.187350 3.498288 3.922526 3.441826 8 H 3.922535 3.498296 2.187360 1.090061 2.129983 9 H 3.393255 3.962193 3.470709 2.134008 1.088701 10 H 2.133957 3.470679 3.962174 3.393280 2.183779 11 C 3.779634 2.485883 1.343446 2.441767 3.674637 12 C 2.441900 1.343592 2.486013 3.779796 4.217609 13 H 3.451866 2.140414 2.769843 4.217821 4.917077 14 H 2.702872 2.137087 3.486205 4.662946 4.877416 15 H 4.217544 2.769574 2.140197 3.451687 4.599220 16 H 4.662719 3.486036 2.136888 2.702627 4.044262 6 7 8 9 10 6 C 0.000000 7 H 2.129927 0.000000 8 H 3.441868 5.012431 0.000000 9 H 2.183780 4.305254 2.493688 0.000000 10 H 1.088692 2.493599 4.305309 2.457432 0.000000 11 C 4.217429 4.656800 2.637936 4.572990 5.303635 12 C 3.674776 2.638000 4.656943 5.303826 4.573093 13 H 4.599426 3.717923 4.920995 6.000152 5.559711 14 H 4.044501 2.439103 5.612040 5.935697 4.765822 15 H 4.916796 4.920734 3.717829 5.559546 5.999855 16 H 4.877154 5.611838 2.438920 4.765617 5.935424 11 12 13 14 15 11 C 0.000000 12 C 2.941860 0.000000 13 H 2.699293 1.079974 0.000000 14 H 4.021130 1.079534 1.799940 0.000000 15 H 1.079949 2.699060 2.081742 3.720704 0.000000 16 H 1.079508 4.021112 3.720916 5.100435 1.800010 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 -0.690142 1.416034 0.029441 2 6 0 0.620595 0.743675 -0.002440 3 6 0 0.620425 -0.743844 0.002069 4 6 0 -0.690458 -1.415919 -0.029756 5 6 0 -1.848760 -0.728689 -0.019542 6 6 0 -1.848576 0.729083 0.019896 7 1 0 -0.674202 2.505592 0.057976 8 1 0 -0.674747 -2.505469 -0.059173 9 1 0 -2.816130 -1.227745 -0.039711 10 1 0 -2.815805 1.228386 0.040239 11 6 0 1.749728 -1.470586 0.039034 12 6 0 1.750205 1.470246 -0.038734 13 1 0 2.739575 1.038327 -0.069317 14 1 0 1.762446 2.549705 -0.042122 15 1 0 2.739132 -1.038789 0.069387 16 1 0 1.761628 -2.550021 0.042914 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169098 2.3557309 1.3605499 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 186.6647023234 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000106 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) = 0.872908385711E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000027874 0.000073294 0.000017298 2 6 0.000004307 -0.000008469 -0.000006694 3 6 -0.000177863 -0.000018729 -0.000023907 4 6 -0.000134783 -0.000003785 0.000014328 5 6 0.000120549 -0.000054655 -0.000003686 6 6 0.000094124 -0.000038866 0.000006403 7 1 0.000003191 0.000023645 -0.000001431 8 1 -0.000026344 -0.000019216 -0.000020464 9 1 0.000019278 -0.000014419 0.000011880 10 1 0.000014807 -0.000005366 -0.000016450 11 6 0.000136048 -0.000009109 -0.000003878 12 6 -0.000000625 0.000025162 0.000041010 13 1 -0.000014229 0.000023834 -0.000015863 14 1 -0.000010364 0.000027984 -0.000010952 15 1 0.000001823 -0.000005010 0.000000700 16 1 -0.000002044 0.000003705 0.000011705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177863 RMS 0.000048283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172545 RMS 0.000035961 Search for a local minimum. Step number 17 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 6 5 7 9 8 10 12 11 13 14 15 16 17 DE= -4.83D-07 DEPred=-6.97D-07 R= 6.93D-01 Trust test= 6.93D-01 RLast= 4.93D-03 DXMaxT set to 1.53D-01 ITU= 0 1 1 -1 0 -1 1 0 -1 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01239 0.01492 0.01524 0.01709 0.01818 Eigenvalues --- 0.02138 0.02154 0.02155 0.02158 0.02191 Eigenvalues --- 0.02336 0.04425 0.04549 0.12447 0.15268 Eigenvalues --- 0.15902 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16181 0.21996 0.22082 0.24436 0.24930 Eigenvalues --- 0.26982 0.33286 0.33715 0.33722 0.33758 Eigenvalues --- 0.35782 0.36881 0.37074 0.37231 0.38113 Eigenvalues --- 0.42033 0.44279 0.46096 0.47365 0.65461 Eigenvalues --- 0.76093 0.81794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.22983123D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79087 0.23939 -0.01503 -0.00436 -0.01086 Iteration 1 RMS(Cart)= 0.00022870 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 -0.00005 0.00000 -0.00010 -0.00010 2.78435 R2 2.54515 -0.00013 -0.00014 -0.00003 -0.00016 2.54499 R3 2.05989 -0.00002 0.00003 -0.00008 -0.00005 2.05984 R4 2.81102 -0.00007 -0.00009 -0.00006 -0.00015 2.81087 R5 2.53902 -0.00008 -0.00008 0.00001 -0.00007 2.53895 R6 2.78445 -0.00003 -0.00004 -0.00005 -0.00008 2.78437 R7 2.53874 0.00013 0.00019 -0.00001 0.00018 2.53893 R8 2.54521 -0.00017 -0.00019 -0.00003 -0.00023 2.54499 R9 2.05992 -0.00003 0.00001 -0.00007 -0.00007 2.05985 R10 2.75580 -0.00007 0.00001 -0.00014 -0.00013 2.75566 R11 2.05735 -0.00002 -0.00002 -0.00003 -0.00005 2.05730 R12 2.05733 -0.00001 -0.00001 -0.00002 -0.00003 2.05729 R13 2.04081 0.00001 -0.00002 0.00003 0.00001 2.04082 R14 2.03997 0.00000 0.00002 -0.00005 -0.00003 2.03995 R15 2.04086 -0.00002 0.00000 -0.00002 -0.00003 2.04083 R16 2.04002 -0.00002 0.00002 -0.00008 -0.00005 2.03997 A1 2.13203 -0.00001 -0.00002 -0.00003 -0.00005 2.13198 A2 2.03048 0.00002 0.00007 0.00001 0.00008 2.03056 A3 2.12067 0.00000 -0.00005 0.00002 -0.00003 2.12064 A4 2.04445 0.00000 0.00000 0.00001 0.00001 2.04446 A5 2.09637 0.00002 0.00008 -0.00005 0.00003 2.09641 A6 2.14235 -0.00001 -0.00008 0.00004 -0.00004 2.14231 A7 2.04446 -0.00001 0.00000 0.00001 0.00000 2.04447 A8 2.14235 -0.00001 -0.00005 0.00002 -0.00003 2.14232 A9 2.09636 0.00002 0.00005 -0.00002 0.00003 2.09639 A10 2.13200 0.00000 0.00000 -0.00003 -0.00004 2.13197 A11 2.03048 0.00001 0.00003 0.00005 0.00008 2.03056 A12 2.12070 -0.00001 -0.00003 -0.00002 -0.00005 2.12065 A13 2.10616 0.00002 0.00002 0.00002 0.00004 2.10620 A14 2.12954 -0.00002 -0.00007 0.00001 -0.00006 2.12948 A15 2.04749 0.00000 0.00005 -0.00002 0.00003 2.04751 A16 2.10617 0.00001 0.00000 0.00002 0.00003 2.10620 A17 2.12952 -0.00001 -0.00005 0.00001 -0.00004 2.12947 A18 2.04750 0.00000 0.00005 -0.00003 0.00002 2.04752 A19 2.15869 0.00000 -0.00004 0.00005 0.00001 2.15870 A20 2.15350 0.00000 0.00008 -0.00008 0.00000 2.15350 A21 1.97100 0.00000 -0.00004 0.00003 -0.00001 1.97099 A22 2.15880 -0.00001 -0.00002 -0.00005 -0.00007 2.15873 A23 2.15358 -0.00002 0.00006 -0.00014 -0.00007 2.15350 A24 1.97081 0.00003 -0.00004 0.00019 0.00014 1.97095 D1 -0.03648 0.00000 0.00014 -0.00017 -0.00003 -0.03651 D2 3.10093 0.00000 0.00010 -0.00014 -0.00004 3.10089 D3 3.10859 0.00000 -0.00015 -0.00001 -0.00016 3.10843 D4 -0.03719 0.00000 -0.00019 0.00002 -0.00017 -0.03735 D5 0.00278 0.00000 -0.00018 -0.00001 -0.00018 0.00259 D6 -3.13805 -0.00001 -0.00016 -0.00024 -0.00040 -3.13845 D7 3.14071 0.00000 0.00013 -0.00018 -0.00005 3.14066 D8 -0.00011 0.00000 0.00014 -0.00041 -0.00027 -0.00038 D9 0.05170 0.00000 0.00005 0.00004 0.00009 0.05179 D10 -3.08495 -0.00001 -0.00015 -0.00012 -0.00027 -3.08522 D11 -3.08559 0.00000 0.00009 0.00001 0.00010 -3.08549 D12 0.06094 -0.00001 -0.00011 -0.00015 -0.00026 0.06068 D13 -3.13491 -0.00001 -0.00002 -0.00033 -0.00035 -3.13526 D14 0.00470 0.00001 0.00015 -0.00002 0.00013 0.00483 D15 0.00226 -0.00001 -0.00006 -0.00030 -0.00036 0.00190 D16 -3.14132 0.00001 0.00011 0.00001 0.00012 -3.14120 D17 -0.03702 0.00000 -0.00021 0.00029 0.00007 -0.03695 D18 3.10769 0.00000 -0.00013 0.00035 0.00022 3.10791 D19 3.09976 0.00001 -0.00002 0.00044 0.00042 3.10019 D20 -0.03871 0.00001 0.00006 0.00051 0.00057 -0.03814 D21 0.00135 0.00000 0.00020 0.00012 0.00033 0.00167 D22 3.14133 0.00001 0.00026 0.00023 0.00049 -3.14136 D23 -3.13516 0.00000 0.00000 -0.00004 -0.00004 -3.13521 D24 0.00482 0.00001 0.00005 0.00007 0.00012 0.00495 D25 0.00334 0.00000 0.00019 -0.00048 -0.00029 0.00304 D26 -3.13790 0.00000 0.00028 -0.00061 -0.00032 -3.13822 D27 -3.14153 -0.00001 0.00010 -0.00055 -0.00044 3.14121 D28 0.00042 -0.00001 0.00020 -0.00068 -0.00048 -0.00006 D29 0.01503 0.00001 0.00001 0.00034 0.00035 0.01538 D30 -3.12730 0.00001 0.00000 0.00056 0.00056 -3.12674 D31 -3.12690 0.00000 -0.00008 0.00046 0.00038 -3.12652 D32 0.01395 0.00001 -0.00009 0.00069 0.00059 0.01455 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.013449D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3468 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.3436 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4735 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3434 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3469 -DE/DX = -0.0002 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4583 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,13) 1.08 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1562 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3378 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5056 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1383 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1134 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.7478 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1391 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7476 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.1128 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1548 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3379 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.5071 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.674 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0136 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3124 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6746 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0123 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.313 -DE/DX = 0.0 ! ! A19 A(3,11,15) 123.6837 -DE/DX = 0.0 ! ! A20 A(3,11,16) 123.3864 -DE/DX = 0.0 ! ! A21 A(15,11,16) 112.9299 -DE/DX = 0.0 ! ! A22 A(2,12,13) 123.69 -DE/DX = 0.0 ! ! A23 A(2,12,14) 123.3909 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.919 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.0902 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 177.6701 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.109 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -2.1307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.159 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7968 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9496 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0063 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.962 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -176.7548 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -176.7914 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 3.4918 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -179.6171 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 0.2695 -DE/DX = 0.0 ! ! D15 D(3,2,12,13) 0.1293 -DE/DX = 0.0 ! ! D16 D(3,2,12,14) -179.9842 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -2.1213 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 178.0573 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 177.6034 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -2.218 -DE/DX = 0.0 ! ! D21 D(2,3,11,15) 0.0771 -DE/DX = 0.0 ! ! D22 D(2,3,11,16) -180.0152 -DE/DX = 0.0 ! ! D23 D(4,3,11,15) -179.6316 -DE/DX = 0.0 ! ! D24 D(4,3,11,16) 0.2762 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1911 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.7885 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 180.0034 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0238 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.8611 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.181 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.1583 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.7995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639968 0.510371 -0.080674 2 6 0 -3.168800 0.435193 -0.047096 3 6 0 -2.425076 1.721557 0.022734 4 6 0 -3.224321 2.955603 0.119946 5 6 0 -4.571005 2.940584 0.103554 6 6 0 -5.299668 1.682367 -0.008668 7 1 0 -5.170899 -0.437982 -0.163994 8 1 0 -2.665988 3.888092 0.203377 9 1 0 -5.159249 3.854114 0.172135 10 1 0 -6.386871 1.734943 -0.030426 11 6 0 -1.083559 1.787834 -0.005301 12 6 0 -2.554055 -0.759199 -0.074611 13 1 0 -1.481414 -0.881659 -0.046535 14 1 0 -3.083264 -1.698744 -0.125463 15 1 0 -0.442561 0.922013 -0.081225 16 1 0 -0.533454 2.715328 0.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.526541 1.487526 0.000000 4 C 2.832572 2.526550 1.473469 0.000000 5 C 2.438162 2.875041 2.469326 1.346868 0.000000 6 C 1.346834 2.469315 2.875030 2.438183 1.458305 7 H 1.090048 2.187350 3.498288 3.922526 3.441826 8 H 3.922535 3.498296 2.187360 1.090061 2.129983 9 H 3.393255 3.962193 3.470709 2.134008 1.088701 10 H 2.133957 3.470679 3.962174 3.393280 2.183779 11 C 3.779634 2.485883 1.343446 2.441767 3.674637 12 C 2.441900 1.343592 2.486013 3.779796 4.217609 13 H 3.451866 2.140414 2.769843 4.217821 4.917077 14 H 2.702872 2.137087 3.486205 4.662946 4.877416 15 H 4.217544 2.769574 2.140197 3.451687 4.599220 16 H 4.662719 3.486036 2.136888 2.702627 4.044262 6 7 8 9 10 6 C 0.000000 7 H 2.129927 0.000000 8 H 3.441868 5.012431 0.000000 9 H 2.183780 4.305254 2.493688 0.000000 10 H 1.088692 2.493599 4.305309 2.457432 0.000000 11 C 4.217429 4.656800 2.637936 4.572990 5.303635 12 C 3.674776 2.638000 4.656943 5.303826 4.573093 13 H 4.599426 3.717923 4.920995 6.000152 5.559711 14 H 4.044501 2.439103 5.612040 5.935697 4.765822 15 H 4.916796 4.920734 3.717829 5.559546 5.999855 16 H 4.877154 5.611838 2.438920 4.765617 5.935424 11 12 13 14 15 11 C 0.000000 12 C 2.941860 0.000000 13 H 2.699293 1.079974 0.000000 14 H 4.021130 1.079534 1.799940 0.000000 15 H 1.079949 2.699060 2.081742 3.720704 0.000000 16 H 1.079508 4.021112 3.720916 5.100435 1.800010 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 -0.690142 1.416034 0.029441 2 6 0 0.620595 0.743675 -0.002440 3 6 0 0.620425 -0.743844 0.002069 4 6 0 -0.690458 -1.415919 -0.029756 5 6 0 -1.848760 -0.728689 -0.019542 6 6 0 -1.848576 0.729083 0.019896 7 1 0 -0.674202 2.505592 0.057976 8 1 0 -0.674747 -2.505469 -0.059173 9 1 0 -2.816130 -1.227745 -0.039711 10 1 0 -2.815805 1.228386 0.040239 11 6 0 1.749728 -1.470586 0.039034 12 6 0 1.750205 1.470246 -0.038734 13 1 0 2.739575 1.038327 -0.069317 14 1 0 1.762446 2.549705 -0.042122 15 1 0 2.739132 -1.038789 0.069387 16 1 0 1.761628 -2.550021 0.042914 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169098 2.3557309 1.3605499 ********************************************************************** 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 -- -1.08628 -1.00934 -0.98685 -0.89956 -0.83288 Alpha occ. eigenvalues -- -0.76407 -0.71662 -0.62558 -0.60213 -0.58940 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50351 -0.48935 -0.48376 Alpha occ. eigenvalues -- -0.44510 -0.42336 -0.39630 -0.39484 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04201 0.04229 0.09821 0.14374 Alpha virt. eigenvalues -- 0.14648 0.15759 0.17104 0.19249 0.20047 Alpha virt. eigenvalues -- 0.20139 0.21487 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22523 0.22715 0.23028 0.23123 0.24281 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08628 -1.00934 -0.98685 -0.89956 -0.83288 1 1 C 1S 0.35008 0.13770 -0.37788 -0.28314 -0.21158 2 1PX 0.00346 -0.17973 -0.03934 0.19281 -0.15741 3 1PY -0.11787 -0.05533 0.00088 0.01402 0.01198 4 1PZ -0.00328 0.00028 0.00194 -0.00254 0.00058 5 2 C 1S 0.39205 -0.30038 -0.30477 0.14469 -0.16600 6 1PX -0.05118 -0.18263 0.00250 0.16518 0.24529 7 1PY -0.04429 0.01669 -0.20403 0.09587 0.06979 8 1PZ 0.00033 0.00298 0.00108 -0.00681 -0.00541 9 3 C 1S 0.39217 -0.30109 0.30399 -0.14449 -0.16603 10 1PX -0.05113 -0.18269 -0.00291 -0.16519 0.24526 11 1PY 0.04422 -0.01618 -0.20411 0.09596 -0.06983 12 1PZ -0.00028 -0.00305 0.00113 -0.00687 0.00548 13 4 C 1S 0.35011 0.13696 0.37806 0.28320 -0.21156 14 1PX 0.00353 -0.17984 0.03894 -0.19272 -0.15744 15 1PY 0.11787 0.05537 0.00096 0.01409 -0.01195 16 1PZ 0.00332 -0.00024 0.00195 -0.00250 -0.00050 17 5 C 1S 0.33415 0.36958 0.17372 0.28914 0.28447 18 1PX 0.11560 0.02834 0.08434 0.07224 -0.19075 19 1PY 0.04667 0.06071 -0.11946 -0.18974 0.12392 20 1PZ 0.00185 0.00174 -0.00190 -0.00486 0.00272 21 6 C 1S 0.33416 0.36989 -0.17298 -0.28921 0.28443 22 1PX 0.11559 0.02849 -0.08436 -0.07224 -0.19079 23 1PY -0.04669 -0.06050 -0.11957 -0.18971 -0.12390 24 1PZ -0.00191 -0.00178 -0.00185 -0.00479 -0.00265 25 7 H 1S 0.10969 0.03208 -0.17473 -0.11655 -0.08735 26 8 H 1S 0.10971 0.03173 0.17476 0.11657 -0.08734 27 9 H 1S 0.09867 0.14313 0.06994 0.14217 0.19348 28 10 H 1S 0.09867 0.14326 -0.06963 -0.14222 0.19346 29 11 C 1S 0.18968 -0.33488 0.30676 -0.34874 0.29557 30 1PX -0.08812 0.06605 -0.11062 0.03680 0.10964 31 1PY 0.06208 -0.08582 0.00847 -0.00935 -0.00971 32 1PZ -0.00271 0.00310 -0.00319 0.00049 0.00240 33 12 C 1S 0.18952 -0.33411 -0.30752 0.34882 0.29567 34 1PX -0.08807 0.06581 0.11077 -0.03683 0.10962 35 1PY -0.06204 0.08576 0.00866 -0.00938 0.00970 36 1PZ 0.00267 -0.00303 -0.00314 0.00045 -0.00239 37 13 H 1S 0.06826 -0.14942 -0.09111 0.13852 0.19980 38 14 H 1S 0.06308 -0.11381 -0.13978 0.15517 0.14334 39 15 H 1S 0.06832 -0.14966 0.09076 -0.13849 0.19977 40 16 H 1S 0.06314 -0.11414 0.13953 -0.15515 0.14328 6 7 8 9 10 O O O O O Eigenvalues -- -0.76407 -0.71662 -0.62558 -0.60213 -0.58940 1 1 C 1S -0.27468 -0.14270 -0.00865 -0.07170 0.17398 2 1PX 0.03765 -0.28515 -0.06646 0.28409 0.02445 3 1PY -0.20845 -0.01820 -0.28333 -0.09896 0.21966 4 1PZ -0.00407 0.00147 -0.00598 -0.00826 0.00990 5 2 C 1S 0.22571 -0.19671 -0.09978 0.02551 -0.21250 6 1PX 0.03475 0.16351 -0.13675 -0.17003 -0.14824 7 1PY -0.30884 -0.11180 -0.08480 0.25927 -0.08045 8 1PZ -0.00031 -0.00858 0.00005 0.00053 0.01228 9 3 C 1S 0.22567 0.19677 -0.09976 0.02546 0.21247 10 1PX 0.03486 -0.16357 -0.13669 -0.17010 0.14820 11 1PY 0.30886 -0.11168 0.08482 -0.25923 -0.08052 12 1PZ 0.00030 -0.00863 -0.00001 -0.00044 0.01238 13 4 C 1S -0.27472 0.14263 -0.00867 -0.07174 -0.17398 14 1PX 0.03763 0.28517 -0.06640 0.28410 -0.02439 15 1PY 0.20845 -0.01820 0.28332 0.09887 0.21966 16 1PZ 0.00414 0.00134 0.00615 0.00831 0.01014 17 5 C 1S 0.09116 -0.23914 -0.02947 0.02952 0.18594 18 1PX -0.10723 0.08581 0.35375 -0.11279 -0.14395 19 1PY 0.20432 0.14436 0.13982 0.30613 -0.08098 20 1PZ 0.00449 0.00482 0.00483 0.00894 -0.00099 21 6 C 1S 0.09111 0.23914 -0.02948 0.02951 -0.18594 22 1PX -0.10727 -0.08579 0.35375 -0.11284 0.14392 23 1PY -0.20432 0.14433 -0.13992 -0.30611 -0.08101 24 1PZ -0.00440 0.00483 -0.00490 -0.00876 -0.00109 25 7 H 1S -0.25023 -0.07873 -0.18683 -0.08994 0.24450 26 8 H 1S -0.25025 0.07866 -0.18682 -0.08994 -0.24451 27 9 H 1S 0.04317 -0.19641 -0.26435 -0.00986 0.20792 28 10 H 1S 0.04313 0.19640 -0.26438 -0.00988 -0.20792 29 11 C 1S -0.17156 -0.25618 0.08916 0.03293 -0.03304 30 1PX -0.05829 -0.21596 0.25967 -0.18608 -0.26373 31 1PY 0.17955 0.06757 -0.09487 -0.29026 0.24920 32 1PZ -0.00218 -0.00886 0.00994 -0.00256 -0.00560 33 12 C 1S -0.17164 0.25615 0.08912 0.03293 0.03301 34 1PX -0.05838 0.21595 0.25970 -0.18599 0.26375 35 1PY -0.17950 0.06751 0.09483 0.29015 0.24916 36 1PZ 0.00213 -0.00878 -0.00980 0.00268 -0.00544 37 13 H 1S -0.07732 0.21250 0.18329 -0.17981 0.11050 38 14 H 1S -0.18712 0.16659 0.10441 0.19915 0.19284 39 15 H 1S -0.07725 -0.21251 0.18330 -0.17987 -0.11053 40 16 H 1S -0.18710 -0.16660 0.10441 0.19925 -0.19284 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52044 -0.50351 -0.48935 -0.48376 1 1 C 1S -0.06605 0.02587 -0.07044 0.00350 -0.07023 2 1PX 0.03318 0.20798 0.10498 0.00475 -0.19893 3 1PY 0.45430 0.05474 -0.10696 -0.01405 -0.16517 4 1PZ 0.01685 0.00341 0.01993 0.36341 -0.00461 5 2 C 1S -0.04421 0.05552 -0.00927 0.00743 0.06537 6 1PX 0.17417 -0.31484 -0.15041 0.01106 0.01655 7 1PY 0.01946 -0.23705 0.04280 -0.00213 -0.17603 8 1PZ 0.00226 0.00839 0.03846 0.40978 -0.00483 9 3 C 1S 0.04418 0.05556 0.00924 -0.00697 0.06541 10 1PX -0.17404 -0.31485 0.15030 -0.01147 0.01668 11 1PY 0.01937 0.23711 0.04272 -0.00068 0.17604 12 1PZ 0.00235 -0.00907 0.03837 0.40986 0.00198 13 4 C 1S 0.06604 0.02589 0.07048 -0.00388 -0.07020 14 1PX -0.03316 0.20797 -0.10486 -0.00577 -0.19887 15 1PY 0.45435 -0.05452 -0.10698 -0.01302 0.16528 16 1PZ 0.01720 -0.00399 0.01977 0.36344 0.00219 17 5 C 1S 0.02970 -0.05115 -0.06341 -0.00011 -0.01588 18 1PX 0.30952 -0.28011 0.13665 -0.00540 0.01282 19 1PY 0.02576 -0.07359 0.01552 -0.01143 -0.39495 20 1PZ 0.00937 -0.00487 0.02361 0.35544 -0.01182 21 6 C 1S -0.02968 -0.05118 0.06340 -0.00007 -0.01588 22 1PX -0.30937 -0.28022 -0.13672 0.00519 0.01287 23 1PY 0.02579 0.07368 0.01545 -0.00824 0.39502 24 1PZ 0.00941 0.00456 0.02373 0.35553 0.00914 25 7 H 1S 0.29587 0.06045 -0.10527 -0.00252 -0.16457 26 8 H 1S -0.29592 0.06028 0.10532 0.00133 -0.16457 27 9 H 1S -0.19291 0.18424 -0.13427 0.00255 0.12239 28 10 H 1S 0.19281 0.18431 0.13428 -0.00133 0.12241 29 11 C 1S 0.02304 -0.02331 0.03911 -0.00523 0.02873 30 1PX 0.14673 0.33680 0.17366 -0.03126 -0.13756 31 1PY -0.02921 -0.12047 0.45487 -0.03872 -0.29308 32 1PZ 0.00946 0.01131 0.02617 0.26323 -0.00127 33 12 C 1S -0.02301 -0.02336 -0.03913 0.00539 0.02869 34 1PX -0.14689 0.33678 -0.17351 0.03067 -0.13777 35 1PY -0.02922 0.12034 0.45497 -0.03682 0.29344 36 1PZ 0.00934 -0.01149 0.02646 0.26309 -0.00041 37 13 H 1S -0.09678 0.18686 -0.24556 0.02641 -0.18462 38 14 H 1S -0.02576 0.08309 0.30655 -0.02501 0.23295 39 15 H 1S 0.09670 0.18688 0.24557 -0.02741 -0.18438 40 16 H 1S 0.02574 0.08314 -0.30651 0.02659 0.23273 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42336 -0.39630 -0.39484 -0.31574 1 1 C 1S -0.02330 0.02990 0.00237 -0.00177 0.00070 2 1PX -0.34184 0.11512 0.00704 -0.01002 -0.00245 3 1PY 0.04955 -0.29011 -0.00719 0.02624 0.00741 4 1PZ 0.01860 -0.02807 0.22827 -0.42731 -0.36650 5 2 C 1S -0.06386 -0.02317 0.00025 0.00161 0.00121 6 1PX 0.29209 -0.12234 -0.01407 -0.00391 0.00455 7 1PY -0.01296 0.37132 -0.00099 -0.01910 -0.00177 8 1PZ 0.00162 -0.01499 -0.35751 -0.35194 0.23236 9 3 C 1S 0.06386 -0.02316 -0.00018 0.00153 0.00118 10 1PX -0.29210 -0.12244 0.01430 -0.00386 0.00462 11 1PY -0.01287 -0.37128 -0.00105 0.01915 0.00167 12 1PZ 0.00135 0.01458 -0.36257 0.34673 -0.23225 13 4 C 1S 0.02331 0.02991 -0.00236 -0.00171 0.00071 14 1PX 0.34189 0.11522 -0.00698 -0.00981 -0.00237 15 1PY 0.04945 0.29005 -0.00708 -0.02672 -0.00766 16 1PZ 0.01833 0.02819 0.22218 0.43048 0.36650 17 5 C 1S 0.02577 -0.01987 0.00099 -0.00041 0.00023 18 1PX -0.29249 -0.06114 0.00021 -0.00088 -0.00109 19 1PY 0.00775 -0.28058 -0.01293 0.00490 -0.00980 20 1PZ 0.01441 0.00265 0.44245 0.26446 0.32260 21 6 C 1S -0.02578 -0.01986 -0.00090 -0.00036 0.00022 22 1PX 0.29249 -0.06105 0.00005 -0.00081 -0.00125 23 1PY 0.00763 0.28059 -0.01290 -0.00512 0.00972 24 1PZ 0.01437 -0.00265 0.44614 -0.25812 -0.32265 25 7 H 1S 0.02507 -0.24098 0.00071 0.01270 -0.00171 26 8 H 1S -0.02504 -0.24096 -0.00079 0.01281 -0.00172 27 9 H 1S 0.23253 0.14911 -0.00162 -0.00633 -0.00045 28 10 H 1S -0.23255 0.14910 0.00161 -0.00638 -0.00040 29 11 C 1S -0.03705 0.02477 0.00215 -0.00127 -0.00223 30 1PX 0.30415 0.02262 0.01041 -0.00950 0.01659 31 1PY 0.06891 0.20329 0.00354 -0.00379 -0.00402 32 1PZ 0.01828 0.01418 -0.35129 0.34987 -0.45507 33 12 C 1S 0.03706 0.02478 -0.00219 -0.00131 -0.00215 34 1PX -0.30413 0.02250 -0.01021 -0.00976 0.01648 35 1PY 0.06900 -0.20325 0.00385 0.00417 0.00373 36 1PZ 0.01843 -0.01473 -0.34616 -0.35487 0.45519 37 13 H 1S -0.21081 0.11577 -0.00133 -0.00257 0.00022 38 14 H 1S 0.07513 -0.16756 0.00277 0.00465 0.00115 39 15 H 1S 0.21080 0.11583 0.00128 -0.00241 0.00023 40 16 H 1S -0.07510 -0.16760 -0.00269 0.00449 0.00117 21 22 23 24 25 V V V V V Eigenvalues -- -0.02498 0.04201 0.04229 0.09821 0.14374 1 1 C 1S 0.00178 0.00258 -0.00222 -0.00226 -0.06731 2 1PX -0.00142 0.00747 -0.00459 -0.00501 -0.08145 3 1PY 0.00847 -0.01325 0.00836 -0.00815 0.18314 4 1PZ -0.36688 0.42111 -0.25579 0.34497 0.01005 5 2 C 1S -0.00140 0.00035 0.00058 -0.00089 -0.11672 6 1PX -0.00680 -0.00861 -0.01121 -0.01908 -0.11691 7 1PY 0.00092 -0.00534 -0.00208 -0.00071 0.49722 8 1PZ -0.24637 -0.38037 -0.34794 -0.44397 -0.00192 9 3 C 1S 0.00138 -0.00026 0.00045 -0.00106 0.11669 10 1PX 0.00685 0.00830 -0.01161 -0.01914 0.11710 11 1PY 0.00077 -0.00535 0.00220 0.00088 0.49721 12 1PZ -0.24628 -0.36745 0.36155 0.44401 -0.00208 13 4 C 1S -0.00180 -0.00261 -0.00206 -0.00223 0.06733 14 1PX 0.00132 -0.00747 -0.00423 -0.00503 0.08156 15 1PY 0.00872 -0.01383 -0.00801 0.00850 0.18314 16 1PZ -0.36689 0.43008 0.24040 -0.34495 0.01037 17 5 C 1S 0.00057 0.00064 -0.00128 -0.00242 0.08031 18 1PX -0.00150 0.00309 0.00169 -0.00612 -0.02034 19 1PY -0.00980 0.00550 0.01337 -0.00710 0.29183 20 1PZ 0.33204 -0.26283 -0.45974 0.33406 0.00586 21 6 C 1S -0.00054 -0.00065 -0.00116 -0.00252 -0.08031 22 1PX 0.00164 -0.00308 0.00200 -0.00620 0.02044 23 1PY -0.00968 0.00495 -0.01351 0.00728 0.29182 24 1PZ 0.33208 -0.24600 0.46893 -0.33406 0.00599 25 7 H 1S 0.00054 0.00191 0.00287 0.00314 -0.19868 26 8 H 1S -0.00055 -0.00191 0.00288 0.00332 0.19867 27 9 H 1S 0.00010 -0.00197 0.00076 -0.00198 0.07613 28 10 H 1S -0.00007 0.00196 0.00064 -0.00201 -0.07610 29 11 C 1S 0.00151 0.00000 0.00058 0.00490 0.01470 30 1PX -0.01674 -0.01109 0.00870 0.00239 -0.01439 31 1PY 0.00218 0.00126 -0.00024 0.00240 0.10418 32 1PZ 0.44035 0.33147 -0.31653 -0.26774 0.00141 33 12 C 1S -0.00143 0.00000 0.00062 0.00485 -0.01472 34 1PX 0.01662 0.01140 0.00825 0.00245 0.01443 35 1PY 0.00191 0.00112 0.00003 -0.00248 0.10418 36 1PZ 0.44043 0.34274 0.30424 0.26767 0.00148 37 13 H 1S 0.00033 -0.00171 0.00044 0.00056 0.09188 38 14 H 1S -0.00042 0.00144 -0.00043 -0.00108 -0.15358 39 15 H 1S -0.00037 0.00171 0.00043 0.00057 -0.09190 40 16 H 1S 0.00042 -0.00144 -0.00043 -0.00109 0.15361 26 27 28 29 30 V V V V V Eigenvalues -- 0.14648 0.15759 0.17104 0.19249 0.20047 1 1 C 1S 0.17188 -0.11841 0.15505 -0.27729 -0.20879 2 1PX 0.39271 -0.16415 0.36032 0.15805 0.21144 3 1PY -0.15128 0.12356 -0.02857 0.28493 0.10684 4 1PZ -0.00311 0.00357 -0.00540 0.00913 0.00182 5 2 C 1S -0.15681 0.38188 -0.19706 0.19094 0.22644 6 1PX 0.40111 -0.17092 0.25987 0.01481 0.23354 7 1PY -0.11733 -0.27467 -0.14129 0.12303 0.07254 8 1PZ -0.02097 0.00330 -0.00404 -0.00568 -0.00641 9 3 C 1S -0.15701 -0.38171 0.19696 0.19074 -0.22377 10 1PX 0.40119 0.17078 -0.25991 0.01434 -0.23062 11 1PY 0.11707 -0.27483 -0.14116 -0.12289 0.07076 12 1PZ 0.02104 0.00312 -0.00405 0.00579 -0.00647 13 4 C 1S 0.17194 0.11832 -0.15502 -0.27727 0.21155 14 1PX 0.39284 0.16402 -0.36028 0.15783 -0.21229 15 1PY 0.15123 0.12342 -0.02844 -0.28494 0.10576 16 1PZ 0.00303 0.00365 -0.00523 -0.00937 0.00188 17 5 C 1S -0.01002 0.18157 0.15366 0.17677 -0.34022 18 1PX 0.12782 0.03524 -0.12009 0.35753 -0.15620 19 1PY -0.01625 0.36591 0.37401 -0.11169 0.03248 20 1PZ 0.00383 0.01045 0.01006 0.00179 -0.00007 21 6 C 1S -0.01006 -0.18153 -0.15370 0.17692 0.34174 22 1PX 0.12780 -0.03519 0.12019 0.35768 0.15245 23 1PY 0.01627 0.36592 0.37396 0.11156 0.03322 24 1PZ -0.00388 0.01049 0.01000 -0.00193 -0.00013 25 7 H 1S 0.00581 -0.03589 -0.13247 -0.06829 0.06492 26 8 H 1S 0.00578 0.03585 0.13250 -0.06829 -0.06814 27 9 H 1S 0.16751 0.07633 -0.07821 0.13047 0.15597 28 10 H 1S 0.16750 -0.07643 0.07827 0.13049 -0.16070 29 11 C 1S -0.05378 0.06413 -0.03832 -0.12397 0.16752 30 1PX 0.15156 -0.03530 -0.01829 0.07686 -0.25903 31 1PY -0.01318 -0.01917 -0.05296 -0.17270 0.13970 32 1PZ 0.00003 0.00027 -0.00188 0.00102 -0.00894 33 12 C 1S -0.05382 -0.06419 0.03837 -0.12421 -0.16919 34 1PX 0.15159 0.03533 0.01823 0.07722 0.26272 35 1PY 0.01312 -0.01911 -0.05303 0.17289 0.14171 36 1PZ -0.00003 0.00014 -0.00192 -0.00092 -0.00894 37 13 H 1S -0.13978 0.01122 -0.10528 0.11163 -0.05437 38 14 H 1S 0.05637 0.11029 0.04008 -0.09025 -0.00878 39 15 H 1S -0.13980 -0.01115 0.10525 0.11166 0.05331 40 16 H 1S 0.05629 -0.11034 -0.04005 -0.09023 0.00821 31 32 33 34 35 V V V V V Eigenvalues -- 0.20139 0.21487 0.21791 0.22061 0.22225 1 1 C 1S -0.18174 0.12841 -0.10024 0.24099 -0.24911 2 1PX 0.04207 -0.18375 -0.09783 0.03144 0.07261 3 1PY -0.10549 -0.07695 -0.31539 0.10302 -0.15779 4 1PZ -0.00527 -0.00012 -0.00656 0.00213 -0.00487 5 2 C 1S -0.18953 0.19770 0.12567 -0.12070 -0.00908 6 1PX -0.19568 0.23384 0.15717 0.05932 -0.04683 7 1PY -0.12564 0.12625 0.10087 -0.13693 -0.04815 8 1PZ 0.01076 -0.00467 -0.00397 -0.00213 0.00095 9 3 C 1S -0.19271 -0.19761 0.12607 -0.12085 0.00957 10 1PX -0.19865 -0.23366 0.15749 0.05934 0.04642 11 1PY 0.12656 0.12612 -0.10124 0.13670 -0.04871 12 1PZ -0.01100 -0.00482 0.00401 0.00209 0.00101 13 4 C 1S -0.17863 -0.12873 -0.10017 0.24193 0.24810 14 1PX 0.03908 0.18350 -0.09803 0.03122 -0.07278 15 1PY 0.10706 -0.07617 0.31550 -0.10380 -0.15752 16 1PZ 0.00546 -0.00013 0.00680 -0.00226 -0.00499 17 5 C 1S -0.13136 0.30544 -0.08759 -0.07393 0.08874 18 1PX 0.24323 -0.04453 -0.07018 -0.02746 -0.25957 19 1PY 0.06922 -0.11269 0.03318 0.07065 0.10040 20 1PZ 0.00330 -0.00349 0.00079 0.00149 0.00146 21 6 C 1S -0.12635 -0.30568 -0.08729 -0.07453 -0.08844 22 1PX 0.24533 0.04435 -0.07020 -0.02643 0.25981 23 1PY -0.06873 -0.11279 -0.03304 -0.07024 0.10061 24 1PZ -0.00341 -0.00341 -0.00077 -0.00144 0.00133 25 7 H 1S 0.24136 -0.02275 0.35855 -0.26168 0.31097 26 8 H 1S 0.24038 0.02371 0.35859 -0.26302 -0.31002 27 9 H 1S 0.33686 -0.30895 0.01569 0.06082 -0.21702 28 10 H 1S 0.33438 0.30902 0.01541 0.06188 0.21685 29 11 C 1S 0.10984 0.09430 -0.07962 -0.02194 -0.01475 30 1PX -0.26164 -0.27771 0.04305 -0.30662 0.18351 31 1PY 0.15175 0.15899 -0.31034 -0.23305 0.19576 32 1PZ -0.00660 -0.01031 0.00276 -0.00899 0.00553 33 12 C 1S 0.10761 -0.09464 -0.07952 -0.02189 0.01512 34 1PX -0.25813 0.27772 0.04237 -0.30722 -0.18200 35 1PY -0.14979 0.15894 0.31027 0.23428 0.19468 36 1PZ 0.00636 -0.01019 -0.00253 0.00908 0.00559 37 13 H 1S 0.08020 -0.11786 0.14749 0.34585 0.24031 38 14 H 1S 0.05271 -0.06929 -0.24779 -0.20252 -0.21082 39 15 H 1S 0.08097 0.11812 0.14691 0.34481 -0.24212 40 16 H 1S 0.05287 0.06950 -0.24776 -0.20133 0.21162 36 37 38 39 40 V V V V V Eigenvalues -- 0.22523 0.22715 0.23028 0.23123 0.24281 1 1 C 1S 0.11262 0.02107 -0.19950 -0.08217 -0.10516 2 1PX -0.19709 -0.05018 -0.02017 0.17275 0.01005 3 1PY 0.09184 -0.33539 -0.13832 0.00914 0.08499 4 1PZ 0.00378 -0.00826 -0.00276 -0.00273 0.00149 5 2 C 1S 0.09773 -0.03266 -0.08501 -0.14577 -0.00807 6 1PX -0.03165 0.10828 -0.09629 -0.10416 -0.20770 7 1PY 0.05874 0.05376 0.23312 -0.14300 -0.06748 8 1PZ 0.00186 -0.00143 0.00193 0.00475 0.00435 9 3 C 1S 0.09765 0.03276 0.08535 -0.14586 0.00832 10 1PX -0.03174 -0.10823 0.09670 -0.10397 0.20790 11 1PY -0.05856 0.05370 0.23278 0.14367 -0.06774 12 1PZ -0.00184 -0.00140 0.00193 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20 16 1PZ 1.00636 17 5 C 1S 0.00000 1.10718 18 1PX 0.00000 0.00000 1.04551 19 1PY 0.00000 0.00000 0.00000 0.99082 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99464 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 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 21 22 23 24 25 21 6 C 1S 1.10717 22 1PX 0.00000 1.04550 23 1PY 0.00000 0.00000 0.99084 24 1PZ 0.00000 0.00000 0.00000 0.99463 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84925 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 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 26 27 28 29 30 26 8 H 1S 0.84925 27 9 H 1S 0.00000 0.85387 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07579 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 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 1.11883 32 1PZ 0.00000 1.04778 33 12 C 1S 0.00000 0.00000 1.12372 34 1PX 0.00000 0.00000 0.00000 1.07573 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11884 36 1PZ 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 1PZ 1.04778 37 13 H 1S 0.00000 0.84177 38 14 H 1S 0.00000 0.00000 0.84359 39 15 H 1S 0.00000 0.00000 0.00000 0.84176 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84358 Gross orbital populations: 1 1 1 C 1S 1.11383 2 1PX 0.97900 3 1PY 1.07023 4 1PZ 1.00637 5 2 C 1S 1.08956 6 1PX 0.94791 7 1PY 0.94900 8 1PZ 0.95139 9 3 C 1S 1.08953 10 1PX 0.94793 11 1PY 0.94902 12 1PZ 0.95140 13 4 C 1S 1.11384 14 1PX 0.97899 15 1PY 1.07023 16 1PZ 1.00636 17 5 C 1S 1.10718 18 1PX 1.04551 19 1PY 0.99082 20 1PZ 0.99464 21 6 C 1S 1.10717 22 1PX 1.04550 23 1PY 0.99084 24 1PZ 0.99463 25 7 H 1S 0.84925 26 8 H 1S 0.84925 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12369 30 1PX 1.07579 31 1PY 1.11883 32 1PZ 1.04778 33 12 C 1S 1.12372 34 1PX 1.07573 35 1PY 1.11884 36 1PZ 1.04778 37 13 H 1S 0.84177 38 14 H 1S 0.84359 39 15 H 1S 0.84176 40 16 H 1S 0.84358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937877 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849249 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849248 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853869 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366080 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366074 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841773 0.000000 0.000000 0.000000 14 H 0.000000 0.843592 0.000000 0.000000 15 H 0.000000 0.000000 0.841762 0.000000 16 H 0.000000 0.000000 0.000000 0.843584 Mulliken charges: 1 1 C -0.169433 2 C 0.062136 3 C 0.062123 4 C -0.169427 5 C -0.138150 6 C -0.138148 7 H 0.150751 8 H 0.150752 9 H 0.146131 10 H 0.146130 11 C -0.366080 12 C -0.366074 13 H 0.158227 14 H 0.156408 15 H 0.158238 16 H 0.156416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018682 2 C 0.062136 3 C 0.062123 4 C -0.018675 5 C 0.007981 6 C 0.007982 11 C -0.051426 12 C -0.051438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2471 Y= 0.0001 Z= -0.0005 Tot= 0.2471 N-N= 1.866647023234D+02 E-N=-3.231274747739D+02 KE=-2.480788678279D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086283 -1.081289 2 O -1.009337 -1.000054 3 O -0.986855 -0.982657 4 O -0.899564 -0.888623 5 O -0.832877 -0.832163 6 O -0.764068 -0.752283 7 O -0.716621 -0.712513 8 O -0.625579 -0.604269 9 O -0.602130 -0.556499 10 O -0.589398 -0.589863 11 O -0.524632 -0.505952 12 O -0.520438 -0.476433 13 O -0.503508 -0.506283 14 O -0.489347 -0.472762 15 O -0.483764 -0.467989 16 O -0.445097 -0.422636 17 O -0.423363 -0.419271 18 O -0.396295 -0.399843 19 O -0.394835 -0.394939 20 O -0.315740 -0.337624 21 V -0.024980 -0.290996 22 V 0.042008 -0.252206 23 V 0.042287 -0.247900 24 V 0.098214 -0.215711 25 V 0.143739 -0.196678 26 V 0.146476 -0.192310 27 V 0.157592 -0.207699 28 V 0.171036 -0.177302 29 V 0.192493 -0.180350 30 V 0.200473 -0.188937 31 V 0.201393 -0.206606 32 V 0.214870 -0.188747 33 V 0.217911 -0.200728 34 V 0.220606 -0.217547 35 V 0.222247 -0.214235 36 V 0.225225 -0.215445 37 V 0.227148 -0.182190 38 V 0.230277 -0.198166 39 V 0.231233 -0.221630 40 V 0.242808 -0.220055 Total kinetic energy from orbitals=-2.480788678279D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8|EO1013|19-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-4.6399677751,0.5103709574,- 0.080673768|C,-3.1687999891,0.4351925507,-0.0470958123|C,-2.4250763034 ,1.7215567188,0.0227343641|C,-3.2243206772,2.9556026577,0.1199455815|C ,-4.5710052736,2.9405842676,0.1035543002|C,-5.2996676885,1.6823665449, -0.0086681362|H,-5.1708991401,-0.4379824214,-0.1639937856|H,-2.6659878 385,3.8880920334,0.2033772287|H,-5.1592486426,3.8541138045,0.172134930 3|H,-6.3868714929,1.734943138,-0.0304262151|C,-1.0835594382,1.78783428 15,-0.0053012264|C,-2.5540548441,-0.7591989057,-0.0746111453|H,-1.4814 135078,-0.8816586146,-0.0465350312|H,-3.0832643936,-1.6987435854,-0.12 54634547|H,-0.4425609886,0.922013204,-0.0812250416|H,-0.5334538668,2.7 153275485,0.0444719516||Version=EM64W-G09RevD.01|State=1-A|HF=0.087290 8|RMSD=5.975e-009|RMSF=4.828e-005|Dipole=-0.0841887,0.048509,0.0025633 |PG=C01 [X(C8H8)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 16:37:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.6399677751,0.5103709574,-0.080673768 C,0,-3.1687999891,0.4351925507,-0.0470958123 C,0,-2.4250763034,1.7215567188,0.0227343641 C,0,-3.2243206772,2.9556026577,0.1199455815 C,0,-4.5710052736,2.9405842676,0.1035543002 C,0,-5.2996676885,1.6823665449,-0.0086681362 H,0,-5.1708991401,-0.4379824214,-0.1639937856 H,0,-2.6659878385,3.8880920334,0.2033772287 H,0,-5.1592486426,3.8541138045,0.1721349303 H,0,-6.3868714929,1.734943138,-0.0304262151 C,0,-1.0835594382,1.7878342815,-0.0053012264 C,0,-2.5540548441,-0.7591989057,-0.0746111453 H,0,-1.4814135078,-0.8816586146,-0.0465350312 H,0,-3.0832643936,-1.6987435854,-0.1254634547 H,0,-0.4425609886,0.922013204,-0.0812250416 H,0,-0.5334538668,2.7153275485,0.0444719516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4735 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3434 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3469 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4583 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1562 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3378 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5056 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1383 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1134 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 122.7478 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1391 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.7476 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.1128 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1548 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3379 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5071 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.674 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0136 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3124 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6746 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0123 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.313 calculate D2E/DX2 analytically ! ! A19 A(3,11,15) 123.6837 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 123.3864 calculate D2E/DX2 analytically ! ! A21 A(15,11,16) 112.9299 calculate D2E/DX2 analytically ! ! A22 A(2,12,13) 123.69 calculate D2E/DX2 analytically ! ! A23 A(2,12,14) 123.3909 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 112.919 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.0902 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 177.6701 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.109 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -2.1307 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.159 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7968 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9496 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0063 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.962 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -176.7548 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -176.7914 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 3.4918 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -179.6171 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 0.2695 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,13) 0.1293 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,14) -179.9842 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -2.1213 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 178.0573 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 177.6034 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -2.218 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,15) 0.0771 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,16) 179.9848 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,15) -179.6316 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,16) 0.2762 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.1911 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.7885 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9966 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0238 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.8611 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.181 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.1583 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.7995 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639968 0.510371 -0.080674 2 6 0 -3.168800 0.435193 -0.047096 3 6 0 -2.425076 1.721557 0.022734 4 6 0 -3.224321 2.955603 0.119946 5 6 0 -4.571005 2.940584 0.103554 6 6 0 -5.299668 1.682367 -0.008668 7 1 0 -5.170899 -0.437982 -0.163994 8 1 0 -2.665988 3.888092 0.203377 9 1 0 -5.159249 3.854114 0.172135 10 1 0 -6.386871 1.734943 -0.030426 11 6 0 -1.083559 1.787834 -0.005301 12 6 0 -2.554055 -0.759199 -0.074611 13 1 0 -1.481414 -0.881659 -0.046535 14 1 0 -3.083264 -1.698744 -0.125463 15 1 0 -0.442561 0.922013 -0.081225 16 1 0 -0.533454 2.715328 0.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.526541 1.487526 0.000000 4 C 2.832572 2.526550 1.473469 0.000000 5 C 2.438162 2.875041 2.469326 1.346868 0.000000 6 C 1.346834 2.469315 2.875030 2.438183 1.458305 7 H 1.090048 2.187350 3.498288 3.922526 3.441826 8 H 3.922535 3.498296 2.187360 1.090061 2.129983 9 H 3.393255 3.962193 3.470709 2.134008 1.088701 10 H 2.133957 3.470679 3.962174 3.393280 2.183779 11 C 3.779634 2.485883 1.343446 2.441767 3.674637 12 C 2.441900 1.343592 2.486013 3.779796 4.217609 13 H 3.451866 2.140414 2.769843 4.217821 4.917077 14 H 2.702872 2.137087 3.486205 4.662946 4.877416 15 H 4.217544 2.769574 2.140197 3.451687 4.599220 16 H 4.662719 3.486036 2.136888 2.702627 4.044262 6 7 8 9 10 6 C 0.000000 7 H 2.129927 0.000000 8 H 3.441868 5.012431 0.000000 9 H 2.183780 4.305254 2.493688 0.000000 10 H 1.088692 2.493599 4.305309 2.457432 0.000000 11 C 4.217429 4.656800 2.637936 4.572990 5.303635 12 C 3.674776 2.638000 4.656943 5.303826 4.573093 13 H 4.599426 3.717923 4.920995 6.000152 5.559711 14 H 4.044501 2.439103 5.612040 5.935697 4.765822 15 H 4.916796 4.920734 3.717829 5.559546 5.999855 16 H 4.877154 5.611838 2.438920 4.765617 5.935424 11 12 13 14 15 11 C 0.000000 12 C 2.941860 0.000000 13 H 2.699293 1.079974 0.000000 14 H 4.021130 1.079534 1.799940 0.000000 15 H 1.079949 2.699060 2.081742 3.720704 0.000000 16 H 1.079508 4.021112 3.720916 5.100435 1.800010 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 -0.690142 1.416034 0.029441 2 6 0 0.620595 0.743675 -0.002440 3 6 0 0.620425 -0.743844 0.002069 4 6 0 -0.690458 -1.415919 -0.029756 5 6 0 -1.848760 -0.728689 -0.019542 6 6 0 -1.848576 0.729083 0.019896 7 1 0 -0.674202 2.505592 0.057976 8 1 0 -0.674747 -2.505469 -0.059173 9 1 0 -2.816130 -1.227745 -0.039711 10 1 0 -2.815805 1.228386 0.040239 11 6 0 1.749728 -1.470586 0.039034 12 6 0 1.750205 1.470246 -0.038734 13 1 0 2.739575 1.038327 -0.069317 14 1 0 1.762446 2.549705 -0.042122 15 1 0 2.739132 -1.038789 0.069387 16 1 0 1.761628 -2.550021 0.042914 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169098 2.3557309 1.3605499 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.304179036552 2.675917264429 0.055636299952 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 1.172754561154 1.405343007108 -0.004610305792 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 1.172433246022 -1.405661038429 0.003909661228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.304776060293 -2.675698549120 -0.056230650262 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 -3.493650134322 -1.377021951251 -0.036929264053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.493302248619 1.377767933994 0.037597056673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.274057745953 4.734883111263 0.109558264283 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275086964043 -4.734650923676 -0.111820165968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.321715103479 -2.320102592790 -0.075042581057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321101156061 2.321312960234 0.076040949452 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 C11 Shell 11 SP 6 bf 29 - 32 3.306507271149 -2.779004192475 0.073763129676 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 C12 Shell 12 SP 6 bf 33 - 36 3.307407252512 2.778362164716 -0.073196824399 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.177047393718 1.962153774543 -0.130989373615 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 3.330540859459 4.818243902444 -0.079599744980 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 5.176209511119 -1.963026737578 0.131122059160 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 3.328994098938 -4.818841328272 0.081095974583 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 186.6647023234 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\xylylene_NEW_pm6_eo1013.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) = 0.872908385707E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.95D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.18D-09 Max=4.90D-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 -- -1.08628 -1.00934 -0.98685 -0.89956 -0.83288 Alpha occ. eigenvalues -- -0.76407 -0.71662 -0.62558 -0.60213 -0.58940 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50351 -0.48935 -0.48376 Alpha occ. eigenvalues -- -0.44510 -0.42336 -0.39630 -0.39484 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04201 0.04229 0.09821 0.14374 Alpha virt. eigenvalues -- 0.14648 0.15759 0.17104 0.19249 0.20047 Alpha virt. eigenvalues -- 0.20139 0.21487 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22523 0.22715 0.23028 0.23123 0.24281 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08628 -1.00934 -0.98685 -0.89956 -0.83288 1 1 C 1S 0.35008 0.13770 -0.37788 -0.28314 -0.21158 2 1PX 0.00346 -0.17973 -0.03934 0.19281 -0.15741 3 1PY -0.11787 -0.05533 0.00088 0.01402 0.01198 4 1PZ -0.00328 0.00028 0.00194 -0.00254 0.00058 5 2 C 1S 0.39205 -0.30038 -0.30477 0.14469 -0.16600 6 1PX -0.05118 -0.18263 0.00250 0.16518 0.24529 7 1PY -0.04429 0.01669 -0.20403 0.09587 0.06979 8 1PZ 0.00033 0.00298 0.00108 -0.00681 -0.00541 9 3 C 1S 0.39217 -0.30109 0.30399 -0.14449 -0.16603 10 1PX -0.05113 -0.18269 -0.00291 -0.16519 0.24526 11 1PY 0.04422 -0.01618 -0.20411 0.09596 -0.06983 12 1PZ -0.00028 -0.00305 0.00113 -0.00687 0.00548 13 4 C 1S 0.35011 0.13696 0.37806 0.28320 -0.21156 14 1PX 0.00353 -0.17984 0.03894 -0.19272 -0.15744 15 1PY 0.11787 0.05537 0.00096 0.01409 -0.01195 16 1PZ 0.00332 -0.00024 0.00195 -0.00250 -0.00050 17 5 C 1S 0.33415 0.36958 0.17372 0.28914 0.28447 18 1PX 0.11560 0.02834 0.08434 0.07224 -0.19075 19 1PY 0.04667 0.06071 -0.11946 -0.18974 0.12392 20 1PZ 0.00185 0.00174 -0.00190 -0.00486 0.00272 21 6 C 1S 0.33416 0.36989 -0.17298 -0.28921 0.28443 22 1PX 0.11559 0.02849 -0.08436 -0.07224 -0.19079 23 1PY -0.04669 -0.06050 -0.11957 -0.18971 -0.12390 24 1PZ -0.00191 -0.00178 -0.00185 -0.00479 -0.00265 25 7 H 1S 0.10969 0.03208 -0.17473 -0.11655 -0.08735 26 8 H 1S 0.10971 0.03173 0.17476 0.11657 -0.08734 27 9 H 1S 0.09867 0.14313 0.06994 0.14217 0.19348 28 10 H 1S 0.09867 0.14326 -0.06963 -0.14222 0.19346 29 11 C 1S 0.18968 -0.33488 0.30676 -0.34874 0.29557 30 1PX -0.08812 0.06605 -0.11062 0.03680 0.10964 31 1PY 0.06208 -0.08582 0.00847 -0.00935 -0.00971 32 1PZ -0.00271 0.00310 -0.00319 0.00049 0.00240 33 12 C 1S 0.18952 -0.33411 -0.30752 0.34882 0.29567 34 1PX -0.08807 0.06581 0.11077 -0.03683 0.10962 35 1PY -0.06204 0.08576 0.00866 -0.00938 0.00970 36 1PZ 0.00267 -0.00303 -0.00314 0.00045 -0.00239 37 13 H 1S 0.06826 -0.14942 -0.09111 0.13852 0.19980 38 14 H 1S 0.06308 -0.11381 -0.13978 0.15517 0.14334 39 15 H 1S 0.06832 -0.14966 0.09076 -0.13849 0.19977 40 16 H 1S 0.06314 -0.11414 0.13953 -0.15515 0.14328 6 7 8 9 10 O O O O O Eigenvalues -- -0.76407 -0.71662 -0.62558 -0.60213 -0.58940 1 1 C 1S -0.27468 -0.14270 -0.00865 -0.07170 0.17398 2 1PX 0.03765 -0.28515 -0.06646 0.28409 0.02445 3 1PY -0.20845 -0.01820 -0.28333 -0.09896 0.21966 4 1PZ -0.00407 0.00147 -0.00598 -0.00826 0.00990 5 2 C 1S 0.22571 -0.19671 -0.09978 0.02551 -0.21250 6 1PX 0.03475 0.16351 -0.13675 -0.17003 -0.14824 7 1PY -0.30884 -0.11180 -0.08480 0.25927 -0.08045 8 1PZ -0.00031 -0.00858 0.00005 0.00053 0.01228 9 3 C 1S 0.22567 0.19677 -0.09976 0.02546 0.21247 10 1PX 0.03486 -0.16357 -0.13669 -0.17010 0.14820 11 1PY 0.30886 -0.11168 0.08482 -0.25923 -0.08052 12 1PZ 0.00030 -0.00863 -0.00001 -0.00044 0.01238 13 4 C 1S -0.27472 0.14263 -0.00867 -0.07174 -0.17398 14 1PX 0.03763 0.28517 -0.06640 0.28410 -0.02439 15 1PY 0.20845 -0.01820 0.28332 0.09887 0.21966 16 1PZ 0.00414 0.00134 0.00615 0.00831 0.01014 17 5 C 1S 0.09116 -0.23914 -0.02947 0.02952 0.18594 18 1PX -0.10723 0.08581 0.35375 -0.11279 -0.14395 19 1PY 0.20432 0.14436 0.13982 0.30613 -0.08098 20 1PZ 0.00449 0.00482 0.00483 0.00894 -0.00099 21 6 C 1S 0.09111 0.23914 -0.02948 0.02951 -0.18594 22 1PX -0.10727 -0.08579 0.35375 -0.11284 0.14392 23 1PY -0.20432 0.14433 -0.13992 -0.30611 -0.08101 24 1PZ -0.00440 0.00483 -0.00490 -0.00876 -0.00109 25 7 H 1S -0.25023 -0.07873 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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 21 22 23 24 25 21 6 C 1S 1.10717 22 1PX 0.00000 1.04550 23 1PY 0.00000 0.00000 0.99084 24 1PZ 0.00000 0.00000 0.00000 0.99463 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84925 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 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 26 27 28 29 30 26 8 H 1S 0.84925 27 9 H 1S 0.00000 0.85387 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07579 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 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 1.11883 32 1PZ 0.00000 1.04778 33 12 C 1S 0.00000 0.00000 1.12372 34 1PX 0.00000 0.00000 0.00000 1.07573 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11884 36 1PZ 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 1PZ 1.04778 37 13 H 1S 0.00000 0.84177 38 14 H 1S 0.00000 0.00000 0.84359 39 15 H 1S 0.00000 0.00000 0.00000 0.84176 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84358 Gross orbital populations: 1 1 1 C 1S 1.11383 2 1PX 0.97900 3 1PY 1.07023 4 1PZ 1.00637 5 2 C 1S 1.08956 6 1PX 0.94791 7 1PY 0.94900 8 1PZ 0.95139 9 3 C 1S 1.08953 10 1PX 0.94793 11 1PY 0.94902 12 1PZ 0.95140 13 4 C 1S 1.11384 14 1PX 0.97899 15 1PY 1.07023 16 1PZ 1.00636 17 5 C 1S 1.10718 18 1PX 1.04551 19 1PY 0.99082 20 1PZ 0.99464 21 6 C 1S 1.10717 22 1PX 1.04550 23 1PY 0.99084 24 1PZ 0.99463 25 7 H 1S 0.84925 26 8 H 1S 0.84925 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12369 30 1PX 1.07579 31 1PY 1.11883 32 1PZ 1.04778 33 12 C 1S 1.12372 34 1PX 1.07573 35 1PY 1.11884 36 1PZ 1.04778 37 13 H 1S 0.84177 38 14 H 1S 0.84359 39 15 H 1S 0.84176 40 16 H 1S 0.84358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937877 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849249 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849248 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853869 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366080 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366074 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841773 0.000000 0.000000 0.000000 14 H 0.000000 0.843592 0.000000 0.000000 15 H 0.000000 0.000000 0.841762 0.000000 16 H 0.000000 0.000000 0.000000 0.843584 Mulliken charges: 1 1 C -0.169433 2 C 0.062136 3 C 0.062123 4 C -0.169427 5 C -0.138150 6 C -0.138148 7 H 0.150751 8 H 0.150752 9 H 0.146131 10 H 0.146130 11 C -0.366080 12 C -0.366074 13 H 0.158227 14 H 0.156408 15 H 0.158238 16 H 0.156416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018682 2 C 0.062136 3 C 0.062123 4 C -0.018675 5 C 0.007981 6 C 0.007982 11 C -0.051426 12 C -0.051438 APT charges: 1 1 C -0.193677 2 C 0.072281 3 C 0.072315 4 C -0.193676 5 C -0.153198 6 C -0.153196 7 H 0.172908 8 H 0.172918 9 H 0.178348 10 H 0.178348 11 C -0.463469 12 C -0.463462 13 H 0.165646 14 H 0.221112 15 H 0.165634 16 H 0.221117 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020769 2 C 0.072281 3 C 0.072315 4 C -0.020758 5 C 0.025150 6 C 0.025152 11 C -0.076718 12 C -0.076704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2471 Y= 0.0001 Z= -0.0005 Tot= 0.2471 N-N= 1.866647023234D+02 E-N=-3.231274747795D+02 KE=-2.480788678179D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086283 -1.081289 2 O -1.009337 -1.000054 3 O -0.986855 -0.982657 4 O -0.899564 -0.888623 5 O -0.832877 -0.832163 6 O -0.764068 -0.752283 7 O -0.716621 -0.712513 8 O -0.625579 -0.604269 9 O -0.602130 -0.556499 10 O -0.589398 -0.589863 11 O -0.524632 -0.505952 12 O -0.520438 -0.476433 13 O -0.503508 -0.506283 14 O -0.489347 -0.472762 15 O -0.483764 -0.467989 16 O -0.445097 -0.422636 17 O -0.423363 -0.419271 18 O -0.396295 -0.399843 19 O -0.394835 -0.394939 20 O -0.315740 -0.337624 21 V -0.024980 -0.290996 22 V 0.042008 -0.252206 23 V 0.042287 -0.247900 24 V 0.098214 -0.215711 25 V 0.143739 -0.196678 26 V 0.146476 -0.192310 27 V 0.157592 -0.207699 28 V 0.171036 -0.177302 29 V 0.192493 -0.180350 30 V 0.200473 -0.188937 31 V 0.201393 -0.206606 32 V 0.214870 -0.188747 33 V 0.217911 -0.200728 34 V 0.220606 -0.217547 35 V 0.222247 -0.214235 36 V 0.225225 -0.215445 37 V 0.227148 -0.182190 38 V 0.230277 -0.198166 39 V 0.231233 -0.221630 40 V 0.242808 -0.220055 Total kinetic energy from orbitals=-2.480788678179D+01 Exact polarizability: 107.292 0.007 101.836 0.002 -0.748 13.113 Approx polarizability: 84.735 0.003 65.436 0.000 -0.232 8.479 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0763 -0.0516 -0.0220 3.3181 5.3717 6.4298 Low frequencies --- 11.5925 194.6816 336.8801 Diagonal vibrational polarizability: 2.7803699 2.6635810 10.7930196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.0744 194.6813 336.8801 Red. masses -- 3.1298 3.1759 2.5174 Frc consts -- 0.0002 0.0709 0.1683 IR Inten -- 0.0004 0.8212 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 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 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.01 -0.16 -0.02 0.00 -0.01 6 6 0.00 0.00 -0.12 0.00 0.01 -0.16 -0.02 0.00 0.01 7 1 -0.01 0.01 -0.35 0.00 -0.01 0.40 -0.02 0.03 0.00 8 1 -0.01 -0.01 0.35 0.00 -0.01 0.40 -0.02 -0.03 0.00 9 1 0.00 -0.01 0.24 0.00 0.01 -0.34 -0.03 0.01 -0.02 10 1 0.00 0.01 -0.24 0.00 0.01 -0.34 -0.03 -0.01 0.02 11 6 0.01 0.00 -0.23 0.01 0.00 -0.13 0.09 0.23 0.00 12 6 0.01 0.00 0.23 -0.01 0.00 -0.13 0.09 -0.23 0.00 13 1 0.01 0.00 0.41 -0.02 0.00 -0.28 -0.01 -0.49 0.01 14 1 0.01 0.00 0.25 -0.02 0.00 -0.22 0.36 -0.24 0.00 15 1 0.01 0.00 -0.41 0.02 0.00 -0.28 -0.01 0.49 -0.01 16 1 0.01 0.00 -0.25 0.02 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.5748 409.9481 420.0689 Red. masses -- 2.0942 2.2856 2.9283 Frc consts -- 0.1844 0.2263 0.3044 IR Inten -- 0.0013 8.9739 2.3246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.02 0.02 -0.11 -0.07 0.02 0.02 2 6 0.00 0.00 0.10 -0.01 0.02 0.20 0.02 0.18 -0.03 3 6 0.00 0.00 -0.10 0.01 0.02 0.19 -0.02 0.18 -0.03 4 6 0.00 0.00 -0.09 0.02 0.02 -0.11 0.07 0.02 0.02 5 6 0.00 0.00 0.17 0.01 -0.01 0.04 0.00 -0.12 -0.01 6 6 0.00 0.00 -0.17 -0.01 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.00 0.00 0.10 -0.04 0.02 -0.44 -0.21 0.02 0.09 8 1 0.00 0.00 -0.10 0.04 0.02 -0.44 0.21 0.02 0.09 9 1 0.00 -0.02 0.58 0.02 -0.03 -0.02 0.04 -0.18 0.00 10 1 0.00 0.02 -0.58 -0.02 -0.03 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.01 0.03 -0.01 -0.02 -0.06 -0.17 -0.04 0.00 12 6 0.00 -0.01 -0.03 0.01 -0.02 -0.06 0.17 -0.04 0.00 13 1 -0.01 -0.01 -0.30 -0.01 -0.07 0.12 0.06 -0.31 -0.02 14 1 0.01 -0.01 0.13 0.05 -0.03 -0.47 0.47 -0.05 0.06 15 1 -0.01 0.01 0.30 0.01 -0.07 0.13 -0.06 -0.31 -0.03 16 1 0.01 0.01 -0.13 -0.05 -0.03 -0.47 -0.47 -0.05 0.06 7 8 9 A A A Frequencies -- 474.4511 553.7812 576.4937 Red. masses -- 4.6602 6.7447 1.0734 Frc consts -- 0.6181 1.2187 0.2102 IR Inten -- 0.5282 0.8548 12.2922 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 -0.02 0.05 0.35 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.04 -0.16 0.02 0.01 0.00 0.00 -0.05 3 6 -0.19 0.01 0.04 -0.16 -0.02 -0.01 0.00 0.00 -0.05 4 6 -0.17 -0.11 -0.02 0.05 -0.35 0.00 0.00 0.00 0.02 5 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 6 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 7 1 0.08 -0.10 -0.07 0.04 0.33 -0.04 0.00 -0.01 0.25 8 1 -0.08 -0.10 -0.07 0.04 -0.33 0.04 0.00 -0.01 0.25 9 1 -0.24 0.04 -0.01 0.15 0.20 -0.02 0.00 0.00 0.11 10 1 0.24 0.04 -0.01 0.15 -0.20 0.02 0.00 0.00 0.11 11 6 -0.11 0.17 -0.01 -0.16 0.02 0.00 0.00 0.00 0.01 12 6 0.11 0.17 -0.01 -0.16 -0.02 0.00 0.00 0.00 0.01 13 1 0.20 0.40 0.02 -0.17 -0.03 -0.05 0.02 0.00 0.48 14 1 -0.13 0.18 -0.09 -0.16 -0.02 0.06 -0.01 0.00 -0.43 15 1 -0.20 0.40 0.02 -0.17 0.03 0.05 -0.02 0.00 0.48 16 1 0.13 0.18 -0.09 -0.16 0.02 -0.06 0.01 0.00 -0.44 10 11 12 A A A Frequencies -- 595.1952 707.7249 805.4219 Red. masses -- 1.1216 2.6677 1.2740 Frc consts -- 0.2341 0.7873 0.4869 IR Inten -- 0.0177 0.0192 72.3288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 2 6 0.00 0.00 -0.03 0.01 0.00 0.26 0.01 0.00 -0.06 3 6 0.00 0.00 0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 4 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.01 0.07 5 6 0.01 0.00 0.04 0.00 0.00 -0.07 0.02 0.01 0.05 6 6 0.01 0.00 -0.04 0.00 0.00 0.07 -0.02 0.01 0.05 7 1 0.00 0.00 0.20 -0.01 0.01 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.20 -0.01 -0.01 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.02 0.02 -0.59 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 -0.02 0.02 -0.59 11 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 13 1 0.01 0.00 0.48 0.00 -0.01 0.08 0.02 0.01 0.16 14 1 -0.02 0.00 -0.45 -0.01 0.00 -0.43 0.00 0.00 -0.06 15 1 0.01 0.00 -0.48 0.00 0.01 -0.08 -0.02 0.01 0.16 16 1 -0.02 0.00 0.45 -0.01 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.8008 836.6633 895.8554 Red. masses -- 5.7521 3.4503 1.5247 Frc consts -- 2.2666 1.4230 0.7209 IR Inten -- 2.6300 0.7456 0.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.22 -0.02 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.02 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.02 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.22 -0.02 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.16 -0.01 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.16 -0.01 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.07 -0.26 0.15 0.02 -0.01 0.01 -0.56 8 1 -0.09 -0.21 0.07 -0.26 -0.15 -0.02 -0.01 -0.02 0.56 9 1 0.33 0.05 0.13 -0.14 0.11 0.00 0.00 -0.01 0.39 10 1 -0.33 0.05 0.13 -0.14 -0.11 0.00 0.00 0.01 -0.39 11 6 -0.15 0.05 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 6 0.15 0.05 0.00 0.12 0.15 0.00 0.00 0.00 0.00 13 1 0.21 0.22 -0.05 0.03 -0.11 0.00 0.00 0.00 0.10 14 1 0.01 0.06 0.01 0.49 0.13 -0.01 0.01 0.00 0.06 15 1 -0.21 0.22 -0.05 0.03 0.11 0.00 0.00 0.00 -0.10 16 1 -0.01 0.06 0.01 0.49 -0.13 0.01 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 951.6586 954.0701 959.0005 Red. masses -- 1.5678 1.5647 1.4500 Frc consts -- 0.8366 0.8391 0.7857 IR Inten -- 5.9686 2.6844 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 5 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.05 -0.07 0.00 0.11 -0.08 -0.03 0.01 -0.02 0.54 8 1 0.05 0.07 0.00 -0.11 -0.08 -0.03 -0.01 -0.02 0.54 9 1 0.08 -0.05 -0.01 -0.08 0.16 0.03 0.00 0.02 -0.42 10 1 0.08 0.05 0.01 0.08 0.16 0.03 0.00 0.02 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 13 1 -0.27 -0.45 0.01 -0.25 -0.42 0.01 -0.02 -0.02 -0.10 14 1 0.43 0.04 -0.01 0.43 0.04 -0.01 0.02 0.00 -0.02 15 1 -0.27 0.45 -0.01 0.25 -0.42 0.01 0.02 -0.02 -0.10 16 1 0.43 -0.04 0.01 -0.43 0.04 -0.01 -0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 983.8237 1029.2319 1036.8380 Red. masses -- 1.6673 1.3925 1.3613 Frc consts -- 0.9508 0.8691 0.8622 IR Inten -- 0.0001 0.1053 187.7467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 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 0.00 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 -0.01 0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 0.00 0.01 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 -0.01 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.01 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.07 0.02 0.00 0.49 0.02 0.00 0.49 14 1 0.00 0.00 -0.05 0.01 0.00 0.48 0.01 0.00 0.50 15 1 0.00 0.00 0.07 0.02 0.00 -0.49 -0.02 0.00 0.48 16 1 0.00 0.00 0.05 0.01 0.00 -0.49 -0.01 0.00 0.49 22 23 24 A A A Frequencies -- 1098.9522 1163.5250 1194.4875 Red. masses -- 1.8791 1.4195 1.0639 Frc consts -- 1.3370 1.1322 0.8944 IR Inten -- 3.3453 16.1262 3.3898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.01 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 -0.01 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.01 -0.26 0.50 0.01 -0.29 0.56 0.01 10 1 -0.03 -0.34 -0.01 0.26 0.50 0.01 -0.29 -0.56 -0.01 11 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 12 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 1 -0.07 -0.01 0.00 -0.23 -0.03 0.01 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 -0.07 0.01 0.00 0.23 -0.03 0.01 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.9099 1314.9149 1330.2082 Red. masses -- 1.3566 1.2502 1.1728 Frc consts -- 1.2850 1.2735 1.2227 IR Inten -- 0.0120 7.4035 33.1021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -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 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 8 1 0.67 0.04 0.01 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 0.06 0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 -0.01 14 1 0.14 0.02 -0.01 -0.43 0.01 0.01 0.44 -0.02 -0.01 15 1 0.04 -0.08 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 16 1 -0.14 0.02 -0.01 0.43 0.01 0.01 0.44 0.02 0.01 28 29 30 A A A Frequencies -- 1354.5554 1377.9881 1414.6559 Red. masses -- 1.5146 1.7694 6.0067 Frc consts -- 1.6374 1.9796 7.0825 IR Inten -- 2.0858 4.1199 23.3177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 -0.01 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.01 5 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 -0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.01 7 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.08 -0.06 0.00 8 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.08 0.06 0.00 9 1 -0.15 0.32 0.01 0.12 -0.12 0.00 -0.24 0.36 0.01 10 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 -0.01 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 13 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 0.06 0.12 0.00 14 1 -0.34 0.04 0.01 -0.34 0.04 0.01 -0.23 0.02 0.01 15 1 0.15 -0.41 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 -0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1715.3384 1748.4852 1748.9949 Red. masses -- 10.1042 9.5389 9.6523 Frc consts -- 17.5167 17.1819 17.3963 IR Inten -- 0.3153 1.0327 1.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.23 0.13 0.00 -0.07 -0.01 0.00 2 6 -0.14 -0.07 0.00 0.46 0.32 -0.01 0.14 0.16 -0.01 3 6 -0.14 0.07 0.00 -0.07 -0.01 0.00 0.47 -0.35 0.01 4 6 0.40 -0.18 0.00 -0.15 0.06 0.00 0.19 -0.12 0.00 5 6 -0.31 0.30 0.01 0.15 -0.07 0.00 -0.23 0.17 0.00 6 6 -0.31 -0.30 -0.01 -0.27 -0.18 0.00 0.05 0.00 0.00 7 1 -0.04 0.17 0.01 0.09 0.13 0.00 0.08 0.00 0.00 8 1 -0.04 -0.17 -0.01 0.03 0.05 0.00 0.11 -0.12 0.00 9 1 -0.22 0.05 0.00 -0.01 0.16 0.00 -0.09 -0.11 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.16 0.00 -0.04 -0.10 0.00 11 6 0.07 -0.06 0.00 0.07 -0.03 0.00 -0.41 0.26 -0.01 12 6 0.07 0.06 0.00 -0.40 -0.25 0.01 -0.11 -0.08 0.00 13 1 0.03 -0.01 0.00 -0.23 0.13 0.01 -0.06 0.03 0.00 14 1 0.01 0.06 0.00 0.02 -0.24 0.00 -0.04 -0.07 0.00 15 1 0.03 0.01 0.00 0.04 0.03 0.00 -0.24 -0.13 -0.01 16 1 0.01 -0.06 0.00 -0.04 -0.04 0.00 0.00 0.25 0.00 34 35 36 A A A Frequencies -- 1765.8162 2726.9200 2727.0711 Red. masses -- 9.7992 1.0948 1.0950 Frc consts -- 18.0024 4.7964 4.7980 IR Inten -- 0.0297 39.7857 40.5431 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.31 -0.12 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.34 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.01 0.00 0.11 0.00 0.00 0.01 0.00 8 1 0.11 0.15 0.01 0.00 0.02 0.00 0.00 0.11 0.00 9 1 0.03 0.19 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.00 10 1 -0.04 0.19 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 11 6 -0.20 0.13 -0.01 0.00 0.01 0.00 0.05 0.07 0.00 12 6 0.19 0.12 -0.01 -0.05 0.07 0.00 0.00 -0.01 0.00 13 1 0.10 -0.05 0.00 0.69 -0.25 -0.02 -0.06 0.02 0.00 14 1 -0.02 0.12 0.00 -0.05 -0.66 0.00 0.00 0.05 0.00 15 1 -0.10 -0.05 0.00 -0.05 -0.02 0.00 -0.69 -0.25 -0.02 16 1 0.02 0.13 0.00 0.00 -0.06 0.00 0.05 -0.66 0.00 37 38 39 A A A Frequencies -- 2744.8747 2748.4845 2755.5056 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7500 4.7591 4.8017 IR Inten -- 97.0296 39.0346 98.2634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.01 0.01 0.61 0.02 0.01 0.44 0.01 8 1 -0.01 0.55 0.01 0.01 -0.60 -0.02 -0.01 0.44 0.01 9 1 -0.40 -0.20 -0.01 0.31 0.16 0.01 0.49 0.25 0.01 10 1 0.39 -0.20 -0.01 0.32 -0.16 -0.01 -0.49 0.25 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 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 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.3304 2781.9286 2788.7639 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8634 4.8077 4.8322 IR Inten -- 190.2623 238.5164 115.9105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.35 -0.01 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 -0.01 0.35 0.01 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 0.27 0.01 -0.03 -0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 -0.01 0.03 -0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 12 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 13 1 0.07 -0.03 0.00 -0.44 0.19 0.01 0.42 -0.18 -0.01 14 1 0.00 0.06 0.00 -0.01 -0.53 0.00 0.01 0.52 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.01 0.43 0.19 0.01 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 561.01704 766.106691326.47922 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00019 Z 0.00000 -0.00019 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) 0.15439 0.11306 0.06530 Rotational constants (GHZ): 3.21691 2.35573 1.36055 Zero-point vibrational energy 325808.6 (Joules/Mol) 77.87013 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.93 280.10 484.69 556.19 589.82 (Kelvin) 604.38 682.63 796.77 829.44 856.35 1018.26 1158.82 1176.63 1203.77 1288.93 1369.22 1372.69 1379.79 1415.50 1480.83 1491.78 1581.15 1674.05 1718.60 1824.24 1891.87 1913.87 1948.90 1982.62 2035.37 2467.99 2515.68 2516.41 2540.61 3923.42 3923.64 3949.26 3954.45 3964.55 3977.25 4002.57 4012.40 Zero-point correction= 0.124094 (Hartree/Particle) Thermal correction to Energy= 0.131215 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.091366 Sum of electronic and zero-point Energies= 0.211385 Sum of electronic and thermal Energies= 0.218506 Sum of electronic and thermal Enthalpies= 0.219450 Sum of electronic and thermal Free Energies= 0.178657 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.504 85.857 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.561 21.542 18.185 Vibration 1 0.593 1.987 7.808 Vibration 2 0.635 1.847 2.183 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.013 Vibration 5 0.774 1.449 0.927 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.307 0.725 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.943377D-42 -42.025315 -96.766863 Total V=0 0.113193D+16 15.053818 34.662698 Vib (Bot) 0.836486D-55 -55.077541 -126.820725 Vib (Bot) 1 0.187098D+02 1.272069 2.929047 Vib (Bot) 2 0.102627D+01 0.011262 0.025932 Vib (Bot) 3 0.552274D+00 -0.257846 -0.593712 Vib (Bot) 4 0.465550D+00 -0.332033 -0.764535 Vib (Bot) 5 0.431589D+00 -0.364930 -0.840281 Vib (Bot) 6 0.417979D+00 -0.378845 -0.872323 Vib (Bot) 7 0.354179D+00 -0.450778 -1.037954 Vib (Bot) 8 0.282354D+00 -0.549206 -1.264593 Vib (Bot) 9 0.265253D+00 -0.576339 -1.327070 Vib (Bot) 10 0.252114D+00 -0.598403 -1.377873 Vib (V=0) 0.100367D+03 2.001592 4.608835 Vib (V=0) 1 0.192165D+02 1.283674 2.955768 Vib (V=0) 2 0.164159D+01 0.215265 0.495667 Vib (V=0) 3 0.124499D+01 0.095165 0.219125 Vib (V=0) 4 0.118318D+01 0.073051 0.168207 Vib (V=0) 5 0.116051D+01 0.064648 0.148857 Vib (V=0) 6 0.115170D+01 0.061338 0.141235 Vib (V=0) 7 0.111273D+01 0.046391 0.106820 Vib (V=0) 8 0.107422D+01 0.031092 0.071591 Vib (V=0) 9 0.106600D+01 0.027758 0.063916 Vib (V=0) 10 0.105997D+01 0.025292 0.058237 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270290D+06 5.431829 12.507249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027874 0.000073293 0.000017299 2 6 0.000004306 -0.000008469 -0.000006696 3 6 -0.000177863 -0.000018728 -0.000023907 4 6 -0.000134783 -0.000003785 0.000014329 5 6 0.000120550 -0.000054655 -0.000003687 6 6 0.000094124 -0.000038865 0.000006400 7 1 0.000003191 0.000023645 -0.000001430 8 1 -0.000026344 -0.000019216 -0.000020463 9 1 0.000019278 -0.000014419 0.000011882 10 1 0.000014807 -0.000005366 -0.000016449 11 6 0.000136048 -0.000009109 -0.000003878 12 6 -0.000000625 0.000025162 0.000041011 13 1 -0.000014228 0.000023834 -0.000015863 14 1 -0.000010364 0.000027984 -0.000010952 15 1 0.000001823 -0.000005010 0.000000700 16 1 -0.000002044 0.000003705 0.000011705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177863 RMS 0.000048283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172545 RMS 0.000035961 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 --- 0.00005 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02120 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08568 0.08591 Eigenvalues --- 0.10408 0.10595 0.10770 0.10932 0.11207 Eigenvalues --- 0.11220 0.14609 0.14732 0.15341 0.16546 Eigenvalues --- 0.18492 0.26232 0.26374 0.26900 0.26945 Eigenvalues --- 0.27524 0.27963 0.28030 0.28088 0.37861 Eigenvalues --- 0.38714 0.39881 0.42577 0.66302 0.71756 Eigenvalues --- 0.75035 0.76614 Angle between quadratic step and forces= 88.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01859290 RMS(Int)= 0.00007930 Iteration 2 RMS(Cart)= 0.00013734 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 -0.00005 0.00000 -0.00010 -0.00011 2.78435 R2 2.54515 -0.00013 0.00000 -0.00016 -0.00015 2.54500 R3 2.05989 -0.00002 0.00000 -0.00003 -0.00003 2.05986 R4 2.81102 -0.00007 0.00000 -0.00013 -0.00015 2.81087 R5 2.53902 -0.00008 0.00000 0.00000 0.00000 2.53902 R6 2.78445 -0.00003 0.00000 -0.00010 -0.00011 2.78435 R7 2.53874 0.00013 0.00000 0.00027 0.00027 2.53902 R8 2.54521 -0.00017 0.00000 -0.00022 -0.00021 2.54500 R9 2.05992 -0.00003 0.00000 -0.00006 -0.00006 2.05986 R10 2.75580 -0.00007 0.00000 -0.00022 -0.00021 2.75559 R11 2.05735 -0.00002 0.00000 -0.00002 -0.00002 2.05732 R12 2.05733 -0.00001 0.00000 -0.00001 -0.00001 2.05732 R13 2.04081 0.00001 0.00000 0.00001 0.00001 2.04082 R14 2.03997 0.00000 0.00000 -0.00002 -0.00002 2.03996 R15 2.04086 -0.00002 0.00000 -0.00003 -0.00003 2.04082 R16 2.04002 -0.00002 0.00000 -0.00006 -0.00006 2.03996 A1 2.13203 -0.00001 0.00000 0.00016 0.00012 2.13214 A2 2.03048 0.00002 0.00000 0.00002 0.00004 2.03052 A3 2.12067 0.00000 0.00000 -0.00017 -0.00015 2.12052 A4 2.04445 0.00000 0.00000 0.00031 0.00024 2.04469 A5 2.09637 0.00002 0.00000 -0.00025 -0.00022 2.09616 A6 2.14235 -0.00001 0.00000 -0.00005 -0.00001 2.14234 A7 2.04446 -0.00001 0.00000 0.00029 0.00022 2.04468 A8 2.14235 -0.00001 0.00000 -0.00004 -0.00001 2.14234 A9 2.09636 0.00002 0.00000 -0.00024 -0.00020 2.09616 A10 2.13200 0.00000 0.00000 0.00019 0.00014 2.13215 A11 2.03048 0.00001 0.00000 0.00002 0.00004 2.03052 A12 2.12070 -0.00001 0.00000 -0.00020 -0.00018 2.12052 A13 2.10616 0.00002 0.00000 0.00007 0.00005 2.10621 A14 2.12954 -0.00002 0.00000 -0.00012 -0.00011 2.12943 A15 2.04749 0.00000 0.00000 0.00005 0.00006 2.04754 A16 2.10617 0.00001 0.00000 0.00006 0.00004 2.10621 A17 2.12952 -0.00001 0.00000 -0.00010 -0.00009 2.12943 A18 2.04750 0.00000 0.00000 0.00004 0.00005 2.04754 A19 2.15869 0.00000 0.00000 -0.00002 -0.00002 2.15867 A20 2.15350 0.00000 0.00000 -0.00008 -0.00008 2.15342 A21 1.97100 0.00000 0.00000 0.00010 0.00010 1.97110 A22 2.15880 -0.00001 0.00000 -0.00013 -0.00013 2.15867 A23 2.15358 -0.00002 0.00000 -0.00016 -0.00016 2.15342 A24 1.97081 0.00003 0.00000 0.00029 0.00029 1.97110 D1 -0.03648 0.00000 0.00000 0.01779 0.01779 -0.01869 D2 3.10093 0.00000 0.00000 0.01980 0.01980 3.12073 D3 3.10859 0.00000 0.00000 0.01598 0.01598 3.12457 D4 -0.03719 0.00000 0.00000 0.01799 0.01799 -0.01920 D5 0.00278 0.00000 0.00000 -0.00141 -0.00141 0.00137 D6 -3.13805 -0.00001 0.00000 -0.00198 -0.00198 -3.14003 D7 3.14071 0.00000 0.00000 0.00050 0.00050 3.14121 D8 -0.00011 0.00000 0.00000 -0.00008 -0.00008 -0.00019 D9 0.05170 0.00000 0.00000 -0.02532 -0.02532 0.02638 D10 -3.08495 -0.00001 0.00000 -0.02802 -0.02802 -3.11297 D11 -3.08559 0.00000 0.00000 -0.02738 -0.02738 -3.11297 D12 0.06094 -0.00001 0.00000 -0.03008 -0.03008 0.03086 D13 -3.13491 -0.00001 0.00000 -0.00349 -0.00349 -3.13840 D14 0.00470 0.00001 0.00000 -0.00223 -0.00223 0.00247 D15 0.00226 -0.00001 0.00000 -0.00136 -0.00136 0.00089 D16 -3.14132 0.00001 0.00000 -0.00011 -0.00011 -3.14142 D17 -0.03702 0.00000 0.00000 0.01833 0.01833 -0.01869 D18 3.10769 0.00000 0.00000 0.01689 0.01689 3.12457 D19 3.09976 0.00001 0.00000 0.02096 0.02096 3.12073 D20 -0.03871 0.00001 0.00000 0.01952 0.01952 -0.01920 D21 0.00135 0.00000 0.00000 -0.00045 -0.00045 0.00089 D22 3.14133 0.00001 0.00000 0.00044 0.00043 -3.14142 D23 -3.13516 0.00000 0.00000 -0.00323 -0.00323 -3.13839 D24 0.00482 0.00001 0.00000 -0.00235 -0.00235 0.00247 D25 0.00334 0.00000 0.00000 -0.00197 -0.00197 0.00137 D26 -3.13790 0.00000 0.00000 -0.00213 -0.00213 -3.14003 D27 -3.14153 -0.00001 0.00000 -0.00045 -0.00045 3.14121 D28 0.00042 -0.00001 0.00000 -0.00061 -0.00061 -0.00019 D29 0.01503 0.00001 0.00000 -0.00710 -0.00710 0.00793 D30 -3.12730 0.00001 0.00000 -0.00655 -0.00655 -3.13385 D31 -3.12690 0.00000 0.00000 -0.00695 -0.00695 -3.13385 D32 0.01395 0.00001 0.00000 -0.00640 -0.00640 0.00755 Item Value Threshold Converged? 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00001873,0.00002391,0.00013478,0.00000378,-0.00001433,-0.00012055,0.00 005465,0.00000369,-0.00009412,0.00003887,-0.00000640,-0.00000319,-0.00 002364,0.00000143,0.00002634,0.00001922,0.00002046,-0.00001928,0.00001 442,-0.00001188,-0.00001481,0.00000537,0.00001645,-0.00013605,0.000009 11,0.00000388,0.00000062,-0.00002516,-0.00004101,0.00001423,-0.0000238 3,0.00001586,0.00001036,-0.00002798,0.00001095,-0.00000182,0.00000501, -0.00000070,0.00000204,-0.00000370,-0.00001170|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 16:37:45 2017.