Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9484. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------- xylylene -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.68459 1.30824 0. C -0.28943 1.30824 0. C 0.40811 2.51599 0. C -0.28954 3.7245 -0.0012 C -1.68437 3.72443 -0.00168 C -2.38197 2.51622 -0.00068 H -2.23435 0.35593 0.00045 H 0.26066 4.67665 -0.00126 H -2.23449 4.67671 -0.00263 H -3.48157 2.5164 -0.00086 C 1.94811 2.51611 0.00089 H 2.48134 1.58844 0.0015 C 0.48012 -0.02569 0.00184 H -0.05702 -0.9511 0.00312 H 1.42172 -0.02974 0.00185 H 2.42208 3.32972 0.00089 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(2,13) 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(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 0.9416 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,15) 0.9416 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(1,2,13) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,13) 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(3,11,12) 119.8865 estimate D2E/DX2 ! ! A20 A(3,11,16) 120.2269 estimate D2E/DX2 ! ! A21 A(12,11,16) 119.8865 estimate D2E/DX2 ! ! A22 A(2,13,14) 119.8865 estimate D2E/DX2 ! ! A23 A(2,13,15) 120.2269 estimate D2E/DX2 ! ! A24 A(14,13,15) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,13) -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(13,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(13,2,3,11) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,13,15) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,13,14) 179.9209 estimate D2E/DX2 ! ! D16 D(3,2,13,15) -0.0791 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(2,3,11,12) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,11,16) 180.0 estimate D2E/DX2 ! ! D23 D(4,3,11,12) -179.9813 estimate D2E/DX2 ! ! D24 D(4,3,11,16) 0.0187 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 -1.684588 1.308244 0.000000 2 6 0 -0.289428 1.308244 0.000000 3 6 0 0.408110 2.515995 0.000000 4 6 0 -0.289544 3.724504 -0.001199 5 6 0 -1.684369 3.724426 -0.001678 6 6 0 -2.381970 2.516220 -0.000682 7 1 0 -2.234347 0.355927 0.000450 8 1 0 0.260656 4.676647 -0.001258 9 1 0 -2.234491 4.676707 -0.002631 10 1 0 -3.481574 2.516403 -0.000862 11 6 0 1.948110 2.516107 0.000888 12 1 0 2.481341 1.588441 0.001504 13 6 0 0.480125 -0.025692 0.001842 14 1 0 -0.057020 -0.951097 0.003119 15 1 0 1.421716 -0.029738 0.001847 16 1 0 2.422077 3.329719 0.000890 --------------------------------------------------------------------- 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 H 4.175341 2.784901 2.271265 3.498653 4.681408 13 C 2.542709 1.540000 2.542708 3.828364 4.329946 14 H 2.784530 2.271265 3.498154 4.681381 4.950636 15 H 3.382207 2.172144 2.740101 4.125864 4.872527 16 H 4.577233 3.382103 2.172144 2.740209 4.125372 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 H 4.951017 4.874095 3.803744 5.637062 6.034689 13 C 3.827912 2.741166 4.707459 5.429707 4.707155 14 H 4.174649 2.539502 5.636705 6.034367 4.873514 15 H 4.577110 3.676348 4.847487 5.959739 5.524952 16 H 4.872438 5.525009 2.546754 4.847475 5.959411 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.935256 2.571049 0.000000 14 H 4.005253 3.590617 1.070000 0.000000 15 H 2.599696 1.934246 0.941600 1.742287 0.000000 16 H 0.941600 1.742287 3.876851 4.946849 3.505236 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 0.669934 1.396438 -0.000047 2 6 0 -0.533067 0.689857 -0.000590 3 6 0 -0.522865 -0.704818 -0.000050 4 6 0 0.690752 -1.393549 -0.000164 5 6 0 1.893426 -0.687070 -0.000100 6 6 0 1.883047 0.708029 0.000355 7 1 0 0.661671 2.496018 -0.000023 8 1 0 0.698547 -2.493201 0.000203 9 1 0 2.850064 -1.229581 -0.000198 10 1 0 2.831293 1.264768 0.000604 11 6 0 -1.850701 -1.484850 0.000238 12 1 0 -2.780308 -0.955009 0.000023 13 6 0 -1.872203 1.450327 0.000054 14 1 0 -1.877714 2.520312 0.000919 15 1 0 -2.686156 0.976945 -0.000310 16 1 0 -1.847332 -2.426444 0.000603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3325280 2.2386999 1.3391178 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.265992633974 2.638886139093 -0.000088244579 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 -1.007351563542 1.303640540654 -0.001115470092 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 -0.988071136705 -1.331912573150 -0.000094260403 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 1.305332610600 -2.633425452960 -0.000310619334 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 3.578056904284 -1.298373717237 -0.000188918139 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 3.558442399476 1.337981811035 0.000671507010 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 1.250377439803 4.716789800973 -0.000043282555 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 1.320062189647 -4.711467369295 0.000382755522 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 5.385839962839 -2.323571885004 -0.000374639766 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 5.350368088158 2.390065584583 0.001141203117 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 -3.497318441148 -2.805959751798 0.000449825884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -5.254020140207 -1.804704968178 0.000043069259 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 C13 Shell 13 SP 6 bf 34 - 37 -3.537951660932 2.740720589148 0.000102860553 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 H14 Shell 14 S 6 bf 38 - 38 -3.548365636130 4.762700085336 0.001736614908 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 -5.076100033954 1.846157605984 -0.000585008827 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 -3.490952346194 -4.585314363122 0.001139202945 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 186.3578563023 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=898255. 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) = 0.178282426069 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0072 ********************************************************************** 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 -- -1.10178 -0.99157 -0.97021 -0.87676 -0.86392 Alpha occ. eigenvalues -- -0.77578 -0.73542 -0.62785 -0.60007 -0.56761 Alpha occ. eigenvalues -- -0.52194 -0.51447 -0.51305 -0.50755 -0.49397 Alpha occ. eigenvalues -- -0.44140 -0.44006 -0.37969 -0.37828 -0.28246 Alpha virt. eigenvalues -- -0.05953 0.02526 0.02679 0.09672 0.13498 Alpha virt. eigenvalues -- 0.14598 0.16901 0.17492 0.17871 0.18347 Alpha virt. eigenvalues -- 0.18690 0.20320 0.21096 0.21947 0.22119 Alpha virt. eigenvalues -- 0.22588 0.22809 0.22964 0.26248 0.26798 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10178 -0.99157 -0.97021 -0.87676 -0.86392 1 1 C 1S 0.36079 0.07602 -0.42885 -0.22699 -0.13998 2 1PX -0.00443 0.18516 0.03901 -0.16275 0.15232 3 1PY -0.14114 -0.02552 0.00696 0.00581 0.03455 4 1PZ -0.00001 0.00003 0.00001 -0.00004 0.00006 5 2 C 1S 0.38002 -0.32928 -0.28325 0.11559 -0.18002 6 1PX 0.10960 0.14565 -0.05385 -0.15544 -0.20658 7 1PY -0.07067 0.06398 -0.19458 0.07820 0.07691 8 1PZ 0.00011 -0.00009 -0.00008 0.00002 -0.00002 9 3 C 1S 0.38098 -0.34130 0.26180 -0.11985 -0.17438 10 1PX 0.10889 0.14165 0.06332 0.13765 -0.21107 11 1PY 0.07133 -0.05209 -0.20390 0.09631 -0.08597 12 1PZ -0.00003 0.00002 0.00001 -0.00003 0.00007 13 4 C 1S 0.36204 0.05547 0.43232 0.20772 -0.15706 14 1PX -0.00703 0.18715 -0.03027 0.17618 0.13792 15 1PY 0.14094 0.02836 0.00504 0.01430 -0.03376 16 1PZ 0.00002 0.00001 0.00004 0.00000 0.00001 17 5 C 1S 0.35593 0.35022 0.20172 0.24697 0.27235 18 1PX -0.12240 0.00511 -0.08983 -0.04708 0.14677 19 1PY 0.06786 0.08311 -0.13923 -0.15767 0.11776 20 1PZ 0.00003 0.00003 0.00000 -0.00002 0.00005 21 6 C 1S 0.35576 0.35890 -0.18529 -0.22370 0.29290 22 1PX -0.12112 0.00208 0.09298 0.06019 0.14428 23 1PY -0.06985 -0.07675 -0.14102 -0.16905 -0.10139 24 1PZ -0.00007 -0.00005 0.00003 0.00001 0.00000 25 7 H 1S 0.10160 0.01840 -0.19143 -0.09529 -0.04085 26 8 H 1S 0.10221 0.00887 0.19364 0.08312 -0.04738 27 9 H 1S 0.09950 0.13976 0.08653 0.12975 0.16146 28 10 H 1S 0.09950 0.14346 -0.07947 -0.11762 0.17259 29 11 C 1S 0.11193 -0.33873 0.23481 -0.41992 0.36186 30 1PX 0.05847 -0.05260 0.07558 -0.01333 -0.09298 31 1PY 0.03486 -0.05972 -0.01962 0.04833 -0.03115 32 1PZ -0.00001 0.00002 0.00000 -0.00002 0.00002 33 12 H 1S 0.04331 -0.16489 0.06867 -0.16646 0.22264 34 13 C 1S 0.11119 -0.33424 -0.24304 0.42594 0.34873 35 1PX 0.05616 -0.03905 -0.07179 -0.01200 -0.11234 36 1PY -0.03836 0.07581 -0.00053 0.00711 0.00067 37 1PZ -0.00001 0.00003 0.00001 -0.00001 0.00000 38 14 H 1S 0.03870 -0.12213 -0.11823 0.20587 0.16627 39 15 H 1S 0.05136 -0.19211 -0.09571 0.22366 0.25403 40 16 H 1S 0.04766 -0.15329 0.13894 -0.25255 0.21225 6 7 8 9 10 O O O O O Eigenvalues -- -0.77578 -0.73542 -0.62785 -0.60007 -0.56761 1 1 C 1S 0.32619 -0.08568 0.02536 0.08706 0.16918 2 1PX 0.00492 0.32100 -0.06370 0.28355 0.01889 3 1PY 0.18947 0.01426 0.29385 0.08158 0.30434 4 1PZ 0.00001 0.00015 0.00001 0.00011 -0.00001 5 2 C 1S -0.19071 -0.24173 0.12335 -0.04697 -0.23214 6 1PX 0.09313 -0.11096 -0.18397 -0.11123 0.10726 7 1PY 0.31949 -0.14530 0.05263 -0.25299 -0.08457 8 1PZ -0.00001 -0.00001 0.00002 -0.00006 0.00001 9 3 C 1S -0.22356 0.22006 0.13031 -0.02231 0.23155 10 1PX 0.10009 0.12642 -0.18102 -0.16183 -0.08335 11 1PY -0.29678 -0.15565 -0.05670 0.23639 -0.13428 12 1PZ 0.00011 0.00000 0.00001 -0.00012 0.00004 13 4 C 1S 0.32311 0.12120 0.03177 0.05138 -0.17143 14 1PX 0.04169 -0.30954 -0.06402 0.29667 -0.07326 15 1PY -0.18927 -0.00579 -0.29163 -0.06051 0.30866 16 1PZ 0.00005 0.00003 0.00004 -0.00007 -0.00008 17 5 C 1S -0.09486 -0.27754 0.03467 0.00128 0.19075 18 1PX -0.13961 -0.07670 0.34986 -0.12487 0.15424 19 1PY -0.22004 0.16591 -0.15644 -0.29090 -0.06171 20 1PZ -0.00004 0.00005 0.00001 -0.00011 -0.00010 21 6 C 1S -0.12381 0.26312 0.03871 -0.03360 -0.18938 22 1PX -0.14524 0.04918 0.35263 -0.16139 -0.13422 23 1PY 0.19840 0.19470 0.16443 0.26830 -0.11442 24 1PZ 0.00001 0.00006 0.00012 0.00000 -0.00013 25 7 H 1S 0.25836 -0.03089 0.20357 0.08963 0.30138 26 8 H 1S 0.25685 0.05563 0.20390 0.06114 -0.30517 27 9 H 1S -0.04926 -0.21489 0.26772 0.02440 0.21419 28 10 H 1S -0.06914 0.20388 0.27362 -0.01884 -0.21991 29 11 C 1S 0.11775 -0.22326 -0.06203 -0.00245 0.01000 30 1PX -0.04928 0.16818 0.21930 -0.17908 0.21568 31 1PY -0.15253 0.08118 0.11257 0.31153 0.16730 32 1PZ 0.00005 -0.00004 -0.00005 -0.00013 -0.00006 33 12 H 1S 0.04231 -0.15748 -0.12678 0.22063 -0.06351 34 13 C 1S 0.13542 0.21590 -0.05828 -0.06471 -0.00292 35 1PX -0.04302 -0.20083 0.23633 -0.19269 -0.21034 36 1PY 0.13190 0.04741 -0.07196 -0.29726 0.17812 37 1PZ 0.00006 0.00005 -0.00007 -0.00018 0.00017 38 14 H 1S 0.14448 0.13440 -0.07110 -0.22834 0.12799 39 15 H 1S 0.06074 0.19991 -0.14938 0.18822 0.06087 40 16 H 1S 0.15622 -0.17277 -0.10486 -0.20676 -0.11565 11 12 13 14 15 O O O O O Eigenvalues -- -0.52194 -0.51447 -0.51305 -0.50755 -0.49397 1 1 C 1S -0.10398 0.01195 0.02967 -0.03433 0.00009 2 1PX 0.02475 -0.20758 -0.23765 -0.03184 -0.00045 3 1PY 0.36971 0.11761 0.07882 -0.16855 0.00015 4 1PZ 0.00018 -0.00060 -0.00019 0.00017 0.38702 5 2 C 1S 0.00062 0.02116 -0.04604 -0.01713 -0.00013 6 1PX -0.26851 0.24258 0.04866 0.24290 0.00029 7 1PY 0.02465 -0.09691 0.25617 -0.12042 -0.00010 8 1PZ 0.00010 -0.00061 -0.00012 0.00029 0.41274 9 3 C 1S 0.00510 -0.00842 -0.03600 0.04495 0.00002 10 1PX 0.13079 0.40398 0.01418 0.01626 0.00051 11 1PY 0.06525 0.11933 -0.24016 0.12222 0.00024 12 1PZ 0.00003 -0.00064 0.00004 0.00011 0.41328 13 4 C 1S 0.08412 0.02412 0.07564 0.01381 -0.00006 14 1PX 0.11761 -0.19663 -0.19596 0.00679 -0.00023 15 1PY 0.39194 0.12919 -0.08798 -0.08502 0.00015 16 1PZ 0.00000 -0.00050 0.00008 0.00010 0.38674 17 5 C 1S 0.00821 -0.03748 -0.00736 -0.05325 -0.00004 18 1PX -0.35967 0.20465 -0.01518 0.10681 0.00029 19 1PY 0.00182 -0.08694 0.32888 -0.14192 -0.00014 20 1PZ 0.00008 -0.00046 0.00013 0.00008 0.38105 21 6 C 1S 0.00925 -0.06411 0.01962 0.00618 -0.00009 22 1PX 0.23737 0.32900 0.07426 0.08689 0.00024 23 1PY 0.06330 0.09811 -0.31474 0.15250 -0.00007 24 1PZ 0.00022 -0.00035 -0.00008 0.00021 0.38100 25 7 H 1S 0.21685 0.09023 0.07165 -0.13169 0.00016 26 8 H 1S -0.24106 -0.07972 0.09564 0.06474 -0.00006 27 9 H 1S -0.22801 0.14444 -0.13538 0.09362 0.00020 28 10 H 1S 0.18062 0.21436 -0.06042 0.11829 0.00016 29 11 C 1S 0.02843 -0.05221 0.02165 0.05122 -0.00012 30 1PX -0.18319 -0.30965 -0.19287 -0.25388 -0.00029 31 1PY 0.01347 -0.21606 0.45856 0.29224 -0.00028 32 1PZ 0.00002 -0.00015 -0.00020 -0.00005 0.18594 33 12 H 1S 0.11697 0.10966 0.31157 0.26990 0.00004 34 13 C 1S 0.00738 -0.03894 -0.04952 -0.02443 -0.00008 35 1PX 0.31294 -0.33430 -0.00897 0.00611 -0.00052 36 1PY 0.08366 -0.15312 -0.16904 0.55530 -0.00063 37 1PZ 0.00008 -0.00036 -0.00021 0.00061 0.18585 38 14 H 1S 0.07216 -0.13253 -0.15050 0.39400 -0.00041 39 15 H 1S -0.21267 0.24481 0.06701 -0.19745 0.00047 40 16 H 1S 0.00218 0.12305 -0.31992 -0.18124 0.00019 16 17 18 19 20 O O O O O Eigenvalues -- -0.44140 -0.44006 -0.37969 -0.37828 -0.28246 1 1 C 1S -0.00428 -0.00113 0.00002 -0.00005 0.00002 2 1PX 0.33828 0.00576 0.00000 0.00038 0.00010 3 1PY 0.03250 0.32720 -0.00005 0.00005 -0.00002 4 1PZ 0.00031 -0.00001 0.13717 -0.50510 -0.28591 5 2 C 1S -0.00167 0.00250 0.00014 0.00012 -0.00006 6 1PX -0.31583 0.00068 0.00000 -0.00009 0.00002 7 1PY -0.03298 -0.36313 0.00000 -0.00005 -0.00001 8 1PZ 0.00012 -0.00006 -0.41073 -0.31827 0.20712 9 3 C 1S 0.00200 0.00221 -0.00002 0.00008 -0.00005 10 1PX 0.31490 -0.05205 -0.00006 0.00011 -0.00001 11 1PY 0.02665 0.36371 -0.00017 0.00015 -0.00012 12 1PZ -0.00011 -0.00022 -0.41601 0.31297 -0.20852 13 4 C 1S 0.00493 -0.00163 -0.00006 -0.00006 -0.00003 14 1PX -0.33603 0.06041 -0.00001 -0.00001 0.00002 15 1PY -0.02249 -0.33045 0.00007 0.00009 0.00008 16 1PZ -0.00007 0.00005 0.13004 0.50633 0.28464 17 5 C 1S 0.00982 -0.00329 0.00000 -0.00002 0.00000 18 1PX 0.32064 -0.03489 0.00002 0.00004 -0.00003 19 1PY 0.03336 0.32090 -0.00019 -0.00013 -0.00009 20 1PZ -0.00008 0.00016 0.46207 0.27967 0.24673 21 6 C 1S -0.01057 -0.00125 0.00005 -0.00005 -0.00005 22 1PX -0.32029 0.01596 -0.00022 -0.00002 0.00008 23 1PY -0.02103 -0.32184 -0.00005 0.00014 0.00008 24 1PZ -0.00007 -0.00006 0.46540 -0.27294 -0.24513 25 7 H 1S 0.02179 0.27930 -0.00001 0.00000 -0.00003 26 8 H 1S 0.02130 0.28108 -0.00008 0.00000 -0.00004 27 9 H 1S 0.22901 -0.16292 0.00007 0.00006 0.00000 28 10 H 1S -0.25044 -0.12813 -0.00005 -0.00005 0.00002 29 11 C 1S -0.06398 -0.04312 0.00003 -0.00001 -0.00001 30 1PX -0.32218 -0.07820 0.00004 -0.00009 0.00001 31 1PY -0.07614 -0.15352 -0.00007 0.00009 -0.00023 32 1PZ -0.00003 0.00001 -0.31172 0.25881 -0.55934 33 12 H 1S 0.14594 -0.04180 0.00000 0.00004 -0.00001 34 13 C 1S 0.06396 -0.04548 -0.00002 0.00001 0.00006 35 1PX 0.29595 -0.13210 -0.00004 0.00006 0.00010 36 1PY -0.04919 0.16671 0.00033 0.00030 -0.00050 37 1PZ 0.00002 0.00019 -0.30860 -0.26374 0.56305 38 14 H 1S 0.00182 0.11777 0.00008 0.00010 -0.00004 39 15 H 1S -0.13296 -0.01434 -0.00002 -0.00007 -0.00001 40 16 H 1S 0.01720 0.10242 -0.00002 0.00000 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.05953 0.02526 0.02679 0.09672 0.13498 1 1 C 1S 0.00000 0.00000 0.00009 0.00005 -0.02866 2 1PX 0.00014 -0.00023 -0.00009 0.00003 0.25915 3 1PY 0.00002 -0.00002 -0.00007 -0.00003 0.00263 4 1PZ -0.29281 0.49906 0.14256 -0.37337 0.00020 5 2 C 1S 0.00007 0.00018 -0.00020 -0.00031 -0.11068 6 1PX 0.00001 -0.00005 0.00001 0.00009 0.41243 7 1PY 0.00002 -0.00003 -0.00002 -0.00009 -0.08805 8 1PZ -0.21349 -0.32771 0.41569 0.43701 -0.00015 9 3 C 1S -0.00008 -0.00011 0.00000 0.00004 -0.10788 10 1PX -0.00003 -0.00004 -0.00006 -0.00009 0.41123 11 1PY -0.00015 -0.00022 -0.00006 -0.00006 0.11370 12 1PZ -0.21216 -0.34515 -0.40056 -0.43602 -0.00005 13 4 C 1S 0.00005 -0.00005 0.00004 -0.00010 -0.02479 14 1PX -0.00007 -0.00001 0.00001 -0.00002 0.25627 15 1PY -0.00001 0.00010 -0.00001 0.00005 0.00807 16 1PZ -0.29415 0.49336 -0.16411 0.37318 0.00000 17 5 C 1S -0.00002 0.00006 -0.00002 0.00003 -0.08494 18 1PX 0.00001 -0.00003 0.00000 -0.00005 0.17065 19 1PY -0.00008 0.00009 -0.00012 0.00005 0.06884 20 1PZ 0.26043 -0.25705 0.48458 -0.36534 0.00000 21 6 C 1S 0.00005 -0.00005 -0.00007 0.00001 -0.08457 22 1PX -0.00010 0.00006 0.00017 -0.00009 0.16971 23 1PY -0.00007 0.00012 0.00006 -0.00007 -0.05963 24 1PZ 0.26224 -0.27746 -0.47360 0.36551 0.00003 25 7 H 1S 0.00001 -0.00002 -0.00004 0.00001 0.03928 26 8 H 1S -0.00006 0.00003 -0.00006 0.00008 0.04540 27 9 H 1S 0.00002 -0.00001 -0.00003 0.00002 -0.07733 28 10 H 1S -0.00004 0.00004 0.00002 0.00003 -0.08034 29 11 C 1S 0.00000 0.00001 0.00001 -0.00002 0.21082 30 1PX 0.00003 0.00002 -0.00001 -0.00005 0.33600 31 1PY 0.00021 0.00012 0.00010 0.00005 0.19527 32 1PZ 0.54977 0.26915 0.27785 0.19111 -0.00007 33 12 H 1S -0.00001 0.00000 -0.00002 -0.00002 0.02180 34 13 C 1S 0.00003 -0.00006 0.00003 0.00013 0.21134 35 1PX 0.00007 -0.00007 0.00005 0.00019 0.34012 36 1PY -0.00043 -0.00015 0.00019 0.00006 -0.16646 37 1PZ 0.54617 0.25596 -0.28841 -0.19140 -0.00013 38 14 H 1S 0.00002 0.00004 -0.00005 -0.00007 -0.02231 39 15 H 1S -0.00002 0.00000 0.00002 0.00001 0.02729 40 16 H 1S 0.00000 -0.00001 0.00001 0.00001 -0.00391 26 27 28 29 30 V V V V V Eigenvalues -- 0.14598 0.16901 0.17492 0.17871 0.18347 1 1 C 1S -0.12996 0.05918 0.00190 -0.01310 -0.03792 2 1PX 0.03176 -0.05307 0.31877 -0.35793 0.34915 3 1PY 0.19930 0.14502 0.10047 0.01383 0.03856 4 1PZ -0.00009 0.00010 0.00007 -0.00020 0.00012 5 2 C 1S 0.17736 -0.36062 0.30424 0.03451 0.31305 6 1PX -0.15749 0.24132 0.00819 -0.14376 0.27877 7 1PY 0.36592 0.22792 0.22285 -0.37929 -0.17760 8 1PZ 0.00025 -0.00032 0.00022 0.00006 0.00019 9 3 C 1S -0.18412 0.37056 0.29244 -0.06451 -0.32614 10 1PX 0.13740 -0.24694 0.04214 0.15753 -0.30109 11 1PY 0.37190 0.22051 -0.25555 -0.35469 -0.17580 12 1PZ -0.00022 -0.00003 -0.00008 0.00012 0.00014 13 4 C 1S 0.13765 -0.06389 0.00178 -0.00214 0.08265 14 1PX -0.05219 0.05169 0.36196 0.32211 -0.33461 15 1PY 0.20300 0.13689 -0.09126 0.02254 0.07093 16 1PZ 0.00003 -0.00008 0.00005 -0.00008 -0.00001 17 5 C 1S -0.01230 0.11793 0.03972 0.06825 0.24769 18 1PX 0.07575 0.00355 0.26885 0.14499 -0.16405 19 1PY 0.25720 0.26261 0.01548 0.42024 0.21129 20 1PZ 0.00005 0.00012 -0.00006 0.00015 0.00007 21 6 C 1S 0.01293 -0.11349 0.03708 -0.06902 -0.26798 22 1PX -0.08600 -0.01177 0.24803 -0.18992 0.20724 23 1PY 0.25703 0.26510 0.03357 0.41933 0.20020 24 1PZ 0.00008 0.00002 0.00013 0.00007 0.00015 25 7 H 1S -0.14021 -0.23832 -0.11126 -0.01075 -0.00716 26 8 H 1S 0.13893 0.23432 -0.10730 0.02609 0.00834 27 9 H 1S 0.10549 0.03393 -0.29104 0.02991 0.05548 28 10 H 1S -0.09874 -0.03521 -0.29363 0.00661 -0.07345 29 11 C 1S 0.18673 -0.14538 -0.12396 -0.00491 -0.00750 30 1PX 0.26179 -0.23007 -0.13507 0.03405 -0.06205 31 1PY 0.19241 -0.10520 -0.13703 -0.03640 -0.03461 32 1PZ -0.00005 0.00002 0.00009 0.00002 0.00001 33 12 H 1S -0.04568 -0.03839 0.07717 0.06971 -0.03706 34 13 C 1S -0.17806 0.16280 -0.11617 -0.01260 0.00044 35 1PX -0.28915 0.22319 -0.17149 0.00908 0.04791 36 1PY 0.17775 -0.06255 0.12839 -0.06771 -0.05837 37 1PZ 0.00015 0.00003 0.00010 -0.00011 -0.00013 38 14 H 1S -0.04028 -0.09686 -0.03237 0.09721 0.07395 39 15 H 1S 0.01817 0.03278 0.03705 -0.03960 0.01753 40 16 H 1S 0.03712 0.04942 -0.03092 -0.05345 -0.04312 31 32 33 34 35 V V V V V Eigenvalues -- 0.18690 0.20320 0.21096 0.21947 0.22119 1 1 C 1S 0.36909 -0.30247 -0.23536 0.16606 0.30869 2 1PX 0.01829 -0.10988 0.17653 0.19695 -0.01165 3 1PY -0.32095 0.09666 -0.30282 0.15157 0.08895 4 1PZ -0.00003 0.00001 0.00005 0.00007 -0.00001 5 2 C 1S -0.17954 0.04560 0.11453 0.07536 -0.03566 6 1PX -0.25413 0.23749 0.00183 0.00886 -0.14380 7 1PY -0.10108 -0.02727 0.13793 0.03682 -0.08645 8 1PZ -0.00013 0.00003 0.00008 0.00003 -0.00001 9 3 C 1S -0.12966 -0.03790 0.11146 0.06563 -0.00510 10 1PX -0.22246 -0.22186 -0.00934 0.00406 0.10348 11 1PY 0.10342 -0.03490 -0.12996 -0.04676 -0.05466 12 1PZ 0.00004 0.00002 -0.00002 -0.00002 0.00001 13 4 C 1S 0.36894 0.29178 -0.22748 0.18528 -0.24147 14 1PX 0.07710 0.10407 0.16976 0.19926 -0.00913 15 1PY 0.31567 0.07175 0.31198 -0.16924 0.08908 16 1PZ 0.00003 0.00007 -0.00011 0.00007 -0.00006 17 5 C 1S -0.19058 -0.41076 -0.17479 -0.28908 -0.14305 18 1PX 0.33074 -0.00498 -0.06023 -0.12389 -0.31815 19 1PY 0.11221 0.02259 0.09482 0.25663 -0.04059 20 1PZ -0.00002 -0.00003 0.00005 0.00001 -0.00001 21 6 C 1S -0.15203 0.42845 -0.14960 -0.29347 0.12937 22 1PX 0.29627 -0.00162 -0.03989 -0.11830 0.33554 23 1PY -0.11762 0.03430 -0.09382 -0.24136 -0.04782 24 1PZ 0.00012 -0.00009 -0.00003 -0.00001 0.00005 25 7 H 1S 0.02791 0.14878 0.44766 -0.24781 -0.29009 26 8 H 1S 0.02332 -0.16532 0.44686 -0.28178 0.23630 27 9 H 1S -0.08330 0.33660 0.20527 0.39393 0.31070 28 10 H 1S -0.07721 -0.34959 0.17085 0.38728 -0.30705 29 11 C 1S 0.02656 -0.01570 -0.08078 -0.02425 -0.10675 30 1PX -0.08130 -0.11840 -0.02452 -0.00313 0.19714 31 1PY 0.03616 -0.03364 -0.08283 -0.05038 -0.10737 32 1PZ -0.00003 0.00001 0.00005 0.00003 0.00004 33 12 H 1S -0.12656 -0.07800 0.08867 0.04364 0.28816 34 13 C 1S 0.00318 0.03657 -0.05354 0.01970 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1S 0.00000 1.10658 18 1PX 0.00000 0.00000 1.04182 19 1PY 0.00000 0.00000 0.00000 0.99686 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99560 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84389 27 9 H 1S 0.00000 0.85101 28 10 H 1S 0.00000 0.00000 0.85142 29 11 C 1S 0.00000 0.00000 0.00000 1.13986 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03826 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.09591 32 1PZ 0.00000 1.02319 33 12 H 1S 0.00000 0.00000 0.85021 34 13 C 1S 0.00000 0.00000 0.00000 1.13903 35 1PX 0.00000 0.00000 0.00000 0.00000 1.03369 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.09955 37 1PZ 0.00000 1.03272 38 14 H 1S 0.00000 0.00000 0.85493 39 15 H 1S 0.00000 0.00000 0.00000 0.86976 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.87282 Gross orbital populations: 1 1 1 C 1S 1.10920 2 1PX 0.97812 3 1PY 1.07366 4 1PZ 1.01095 5 2 C 1S 1.09566 6 1PX 0.94746 7 1PY 0.95832 8 1PZ 0.96650 9 3 C 1S 1.09571 10 1PX 0.94795 11 1PY 0.95915 12 1PZ 0.97059 13 4 C 1S 1.10917 14 1PX 0.97718 15 1PY 1.07370 16 1PZ 1.00775 17 5 C 1S 1.10658 18 1PX 1.04182 19 1PY 0.99686 20 1PZ 0.99560 21 6 C 1S 1.10666 22 1PX 1.04036 23 1PY 0.99774 24 1PZ 0.99270 25 7 H 1S 0.84438 26 8 H 1S 0.84389 27 9 H 1S 0.85101 28 10 H 1S 0.85142 29 11 C 1S 1.13986 30 1PX 1.03826 31 1PY 1.09591 32 1PZ 1.02319 33 12 H 1S 0.85021 34 13 C 1S 1.13903 35 1PX 1.03369 36 1PY 1.09955 37 1PZ 1.03272 38 14 H 1S 0.85493 39 15 H 1S 0.86976 40 16 H 1S 0.87282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171931 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.967948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.973411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140857 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137450 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 0.844380 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843892 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851015 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851417 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.297210 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850215 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.304985 0.000000 0.000000 0.000000 14 H 0.000000 0.854927 0.000000 0.000000 15 H 0.000000 0.000000 0.869756 0.000000 16 H 0.000000 0.000000 0.000000 0.872819 Mulliken charges: 1 1 C -0.171931 2 C 0.032052 3 C 0.026589 4 C -0.167787 5 C -0.140857 6 C -0.137450 7 H 0.155620 8 H 0.156108 9 H 0.148985 10 H 0.148583 11 C -0.297210 12 H 0.149785 13 C -0.304985 14 H 0.145073 15 H 0.130244 16 H 0.127181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016310 2 C 0.032052 3 C 0.026589 4 C -0.011679 5 C 0.008128 6 C 0.011133 11 C -0.020244 13 C -0.029669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4812 Y= 0.1250 Z= 0.0006 Tot= 0.4971 N-N= 1.863578563023D+02 E-N=-3.224057987002D+02 KE=-2.478567766463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.101778 -1.089491 2 O -0.991570 -0.989478 3 O -0.970212 -0.966797 4 O -0.876758 -0.880613 5 O -0.863922 -0.865662 6 O -0.775784 -0.755930 7 O -0.735418 -0.719507 8 O -0.627852 -0.607087 9 O -0.600065 -0.554068 10 O -0.567613 -0.579859 11 O -0.521944 -0.500982 12 O -0.514467 -0.481486 13 O -0.513048 -0.487912 14 O -0.507546 -0.502392 15 O -0.493965 -0.475192 16 O -0.441404 -0.411242 17 O -0.440064 -0.422016 18 O -0.379688 -0.393098 19 O -0.378275 -0.385385 20 O -0.282462 -0.324642 21 V -0.059529 -0.304085 22 V 0.025264 -0.258846 23 V 0.026791 -0.253271 24 V 0.096720 -0.215641 25 V 0.134977 -0.189603 26 V 0.145977 -0.194428 27 V 0.169007 -0.210216 28 V 0.174924 -0.198774 29 V 0.178706 -0.139081 30 V 0.183474 -0.176206 31 V 0.186897 -0.183663 32 V 0.203197 -0.235602 33 V 0.210964 -0.227009 34 V 0.219470 -0.218741 35 V 0.221191 -0.213490 36 V 0.225884 -0.188920 37 V 0.228093 -0.213750 38 V 0.229644 -0.197447 39 V 0.262485 -0.199023 40 V 0.267975 -0.202447 Total kinetic energy from orbitals=-2.478567766463D+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 -0.059505505 0.017287536 -0.000032984 2 6 0.081034328 -0.152240287 0.000268697 3 6 0.172334802 0.000412005 0.000030764 4 6 -0.044385534 0.042661842 -0.000000145 5 6 0.042787137 0.037082660 0.000005449 6 6 -0.010672188 -0.055566099 -0.000016440 7 1 0.002637402 0.004422201 0.000002660 8 1 -0.002509250 -0.004440442 -0.000022072 9 1 0.002756372 -0.004597713 0.000003931 10 1 0.005266704 -0.000056389 0.000012721 11 6 -0.158671709 -0.052158941 -0.000074147 12 1 -0.002140387 -0.001054336 0.000002792 13 6 -0.131488904 0.107268532 -0.000168698 14 1 -0.002651210 0.002335929 -0.000019094 15 1 0.069949195 -0.001617892 0.000006751 16 1 0.035258750 0.060261395 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.172334802 RMS 0.054019845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125614155 RMS 0.026552417 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 0.42210 Eigenvalues --- 0.42394 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.59627 0.59627 RFO step: Lambda=-1.10625689D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.04046964 RMS(Int)= 0.00050359 Iteration 2 RMS(Cart)= 0.00091697 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04125 0.00000 0.04380 0.04381 2.68028 R2 2.63584 -0.02448 0.00000 -0.02634 -0.02635 2.60950 R3 2.07796 -0.00515 0.00000 -0.00686 -0.00686 2.07110 R4 2.63562 0.04840 0.00000 0.05209 0.05211 2.68773 R5 2.91018 -0.12561 0.00000 -0.18952 -0.18952 2.72066 R6 2.63697 0.04092 0.00000 0.04347 0.04348 2.68046 R7 2.91018 -0.12555 0.00000 -0.18942 -0.18942 2.72075 R8 2.63584 -0.02452 0.00000 -0.02640 -0.02641 2.60943 R9 2.07809 -0.00510 0.00000 -0.00680 -0.00680 2.07129 R10 2.63643 0.04201 0.00000 0.04174 0.04172 2.67815 R11 2.07825 -0.00536 0.00000 -0.00715 -0.00715 2.07110 R12 2.07795 -0.00527 0.00000 -0.00702 -0.00702 2.07093 R13 2.02201 -0.00015 0.00000 -0.00019 -0.00019 2.02182 R14 1.77937 0.06982 0.00000 0.05898 0.05898 1.83835 R15 2.02201 -0.00069 0.00000 -0.00085 -0.00085 2.02115 R16 1.77937 0.06996 0.00000 0.05910 0.05910 1.83846 A1 2.09437 0.00071 0.00000 0.00103 0.00103 2.09540 A2 2.09435 -0.00043 0.00000 -0.00068 -0.00068 2.09366 A3 2.09447 -0.00028 0.00000 -0.00035 -0.00035 2.09412 A4 2.09455 -0.00828 0.00000 -0.00936 -0.00932 2.08522 A5 2.09406 -0.00292 0.00000 -0.00702 -0.00703 2.08703 A6 2.09458 0.01120 0.00000 0.01637 0.01636 2.11093 A7 2.09429 -0.00823 0.00000 -0.00931 -0.00928 2.08501 A8 2.09462 0.01186 0.00000 0.01748 0.01746 2.11208 A9 2.09427 -0.00363 0.00000 -0.00817 -0.00818 2.08609 A10 2.09429 0.00079 0.00000 0.00111 0.00111 2.09540 A11 2.09407 -0.00044 0.00000 -0.00067 -0.00067 2.09340 A12 2.09483 -0.00034 0.00000 -0.00044 -0.00044 2.09439 A13 2.09448 0.00753 0.00000 0.00830 0.00826 2.10274 A14 2.09459 -0.00386 0.00000 -0.00435 -0.00433 2.09026 A15 2.09411 -0.00368 0.00000 -0.00395 -0.00393 2.09018 A16 2.09440 0.00748 0.00000 0.00823 0.00820 2.10260 A17 2.09453 -0.00380 0.00000 -0.00424 -0.00423 2.09031 A18 2.09426 -0.00368 0.00000 -0.00399 -0.00397 2.09028 A19 2.09241 -0.00329 0.00000 -0.00726 -0.00726 2.08516 A20 2.09836 0.00176 0.00000 0.00389 0.00389 2.10225 A21 2.09241 0.00153 0.00000 0.00337 0.00337 2.09578 A22 2.09241 -0.00545 0.00000 -0.01203 -0.01203 2.08038 A23 2.09836 0.00390 0.00000 0.00860 0.00860 2.10696 A24 2.09241 0.00155 0.00000 0.00343 0.00343 2.09584 D1 0.00056 -0.00001 0.00000 -0.00006 -0.00006 0.00050 D2 3.14078 0.00002 0.00000 0.00008 0.00008 3.14086 D3 -3.14112 -0.00002 0.00000 -0.00006 -0.00006 -3.14118 D4 -0.00091 0.00002 0.00000 0.00009 0.00009 -0.00082 D5 0.00026 -0.00001 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00003 0.00003 3.14144 D7 -3.14124 -0.00001 0.00000 -0.00003 -0.00003 -3.14127 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D9 -0.00099 0.00003 0.00000 0.00011 0.00011 -0.00088 D10 3.14093 0.00002 0.00000 0.00007 0.00007 3.14100 D11 -3.14120 0.00000 0.00000 -0.00002 -0.00002 -3.14122 D12 0.00072 -0.00001 0.00000 -0.00006 -0.00006 0.00066 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 3.14159 -0.00001 0.00000 -0.00004 -0.00005 3.14155 D15 3.14021 0.00002 0.00000 0.00014 0.00014 3.14035 D16 -0.00138 0.00001 0.00000 0.00008 0.00008 -0.00130 D17 0.00060 -0.00001 0.00000 -0.00006 -0.00006 0.00053 D18 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D19 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14134 D20 -0.00026 0.00001 0.00000 0.00005 0.00005 -0.00022 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D23 -3.14127 -0.00001 0.00000 -0.00004 -0.00004 -3.14130 D24 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00030 D25 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D26 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D27 -3.14083 -0.00002 0.00000 -0.00009 -0.00009 -3.14092 D28 0.00054 -0.00001 0.00000 -0.00004 -0.00004 0.00050 D29 -0.00066 0.00001 0.00000 0.00006 0.00006 -0.00059 D30 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D31 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D32 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.125614 0.000450 NO RMS Force 0.026552 0.000300 NO Maximum Displacement 0.123978 0.001800 NO RMS Displacement 0.040294 0.001200 NO Predicted change in Energy=-5.131502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675642 1.284615 0.000055 2 6 0 -0.257368 1.270576 0.000117 3 6 0 0.454669 2.501798 0.000051 4 6 0 -0.265155 3.724014 -0.001167 5 6 0 -1.645965 3.713445 -0.001638 6 6 0 -2.355423 2.486591 -0.000669 7 1 0 -2.232308 0.340533 0.000500 8 1 0 0.275597 4.677419 -0.001288 9 1 0 -2.197292 4.660654 -0.002607 10 1 0 -3.451299 2.491858 -0.000863 11 6 0 1.894223 2.526216 0.000849 12 1 0 2.436314 1.603814 0.001498 13 6 0 0.440854 0.011508 0.001794 14 1 0 -0.122627 -0.897571 0.002962 15 1 0 1.413294 -0.017508 0.001825 16 1 0 2.372934 3.373091 0.000812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418344 0.000000 3 C 2.453520 1.422288 0.000000 4 C 2.817826 2.453451 1.418437 0.000000 5 C 2.429012 2.809949 2.425028 1.380851 0.000000 6 C 1.380888 2.424980 2.810134 2.429081 1.417216 7 H 1.095978 2.182972 3.448320 3.913776 3.423498 8 H 3.913880 3.448280 2.182979 1.096081 2.149802 9 H 3.416104 3.905885 3.419586 2.147196 1.095978 10 H 2.147182 3.419462 3.905981 3.416097 2.179795 11 C 3.779618 2.491180 1.439761 2.469340 3.733960 12 H 4.124327 2.714216 2.175612 3.434121 4.595166 13 C 2.469891 1.439712 2.490329 3.779043 4.249608 14 H 2.678395 2.172332 3.448041 4.623784 4.856135 15 H 3.352172 2.109568 2.695527 4.100755 4.824841 16 H 4.555514 3.367352 2.106868 2.661327 4.033286 6 7 8 9 10 6 C 0.000000 7 H 2.149587 0.000000 8 H 3.423740 5.009808 0.000000 9 H 2.179807 4.320264 2.472946 0.000000 10 H 1.095888 2.472678 4.320466 2.505237 0.000000 11 C 4.249832 4.669633 2.692143 4.614796 5.345633 12 H 4.872375 4.836518 3.757094 5.551089 5.954209 13 C 3.734329 2.693335 4.668838 5.345503 4.615300 14 H 4.054374 2.446152 5.589196 5.932801 4.750610 15 H 4.524793 3.663142 4.830809 5.909446 5.473682 16 H 4.810743 5.514042 2.469837 4.748136 5.890523 11 12 13 14 15 11 C 0.000000 12 H 1.069900 0.000000 13 C 2.904486 2.552900 0.000000 14 H 3.973663 3.578422 1.069549 0.000000 15 H 2.588789 1.917096 0.972873 1.770187 0.000000 16 H 0.972812 1.770412 3.877264 4.946350 3.523787 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 0.661470 1.409969 -0.000030 2 6 0 -0.569390 0.705213 -0.000522 3 6 0 -0.561453 -0.717053 -0.000035 4 6 0 0.677423 -1.407812 -0.000155 5 6 0 1.863520 -0.700759 -0.000102 6 6 0 1.855564 0.716434 0.000316 7 1 0 0.664604 2.505942 -0.000005 8 1 0 0.692733 -2.503786 0.000157 9 1 0 2.818004 -1.239395 -0.000221 10 1 0 2.803807 1.265802 0.000548 11 6 0 -1.791238 -1.465746 0.000224 12 1 0 -2.725212 -0.943848 0.000045 13 6 0 -1.808254 1.438690 0.000039 14 1 0 -1.781548 2.507905 0.000813 15 1 0 -2.661995 0.972205 -0.000324 16 1 0 -1.776240 -2.438442 0.000573 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3152822 2.3291070 1.3680218 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 187.2860313840 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000703 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.123063601216 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0049 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 -0.046217715 0.021487337 -0.000036743 2 6 0.049331337 -0.103314907 0.000205619 3 6 0.114265821 0.005491005 -0.000006796 4 6 -0.041591121 0.029339886 0.000005332 5 6 0.033055297 0.025546141 0.000009283 6 6 -0.005545992 -0.041397253 -0.000018751 7 1 0.002995697 0.002460892 0.000003630 8 1 -0.000628446 -0.003798676 -0.000019545 9 1 0.000405324 -0.003831090 0.000003159 10 1 0.003465979 0.001573584 0.000010093 11 6 -0.108581199 -0.040280676 -0.000044095 12 1 0.004542676 -0.001329046 0.000006187 13 6 -0.092314257 0.073908838 -0.000124411 14 1 0.000448427 -0.003916620 -0.000010687 15 1 0.055026257 -0.007382547 0.000016805 16 1 0.031341919 0.045443133 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.114265821 RMS 0.037775760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072621144 RMS 0.017691021 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= -5.52D-02 DEPred=-5.13D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01535 Eigenvalues --- 0.01584 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.15283 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.21694 0.22000 0.24481 0.24838 Eigenvalues --- 0.25000 0.28025 0.28519 0.33702 0.33717 Eigenvalues --- 0.33722 0.33727 0.37230 0.37498 0.42292 Eigenvalues --- 0.42357 0.44602 0.46435 0.46459 0.46501 Eigenvalues --- 0.56141 0.59627 RFO step: Lambda=-1.22249125D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of 1.00859. Iteration 1 RMS(Cart)= 0.04918904 RMS(Int)= 0.00184203 Iteration 2 RMS(Cart)= 0.00197172 RMS(Int)= 0.00020488 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00020484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68028 0.03256 0.04419 0.04390 0.08828 2.76856 R2 2.60950 -0.02064 -0.02657 -0.03209 -0.05887 2.55063 R3 2.07110 -0.00364 -0.00692 -0.00389 -0.01082 2.06028 R4 2.68773 0.03980 0.05256 0.05917 0.11214 2.79988 R5 2.72066 -0.07262 -0.19114 0.01406 -0.17709 2.54358 R6 2.68046 0.03255 0.04386 0.04466 0.08871 2.76916 R7 2.72075 -0.07262 -0.19105 0.01381 -0.17724 2.54351 R8 2.60943 -0.02066 -0.02663 -0.03204 -0.05889 2.55054 R9 2.07129 -0.00361 -0.00686 -0.00390 -0.01076 2.06054 R10 2.67815 0.02561 0.04208 0.00942 0.05108 2.72923 R11 2.07110 -0.00351 -0.00721 -0.00247 -0.00968 2.06142 R12 2.07093 -0.00346 -0.00708 -0.00245 -0.00954 2.06139 R13 2.02182 0.00345 -0.00019 0.01840 0.01821 2.04003 R14 1.83835 0.05498 0.05949 0.06117 0.12066 1.95901 R15 2.02115 0.00309 -0.00086 0.01814 0.01728 2.03843 R16 1.83846 0.05522 0.05960 0.06172 0.12133 1.95979 A1 2.09540 0.00400 0.00104 0.02954 0.03056 2.12596 A2 2.09366 -0.00338 -0.00069 -0.03020 -0.03088 2.06279 A3 2.09412 -0.00062 -0.00035 0.00066 0.00032 2.09444 A4 2.08522 -0.00931 -0.00940 -0.02827 -0.03702 2.04821 A5 2.08703 -0.00067 -0.00709 0.00642 -0.00100 2.08602 A6 2.11093 0.00998 0.01650 0.02185 0.03802 2.14895 A7 2.08501 -0.00928 -0.00936 -0.02813 -0.03683 2.04818 A8 2.11208 0.01029 0.01761 0.02105 0.03833 2.15041 A9 2.08609 -0.00100 -0.00825 0.00709 -0.00149 2.08460 A10 2.09540 0.00402 0.00112 0.02944 0.03053 2.12593 A11 2.09340 -0.00338 -0.00067 -0.03031 -0.03097 2.06243 A12 2.09439 -0.00063 -0.00044 0.00087 0.00044 2.09482 A13 2.10274 0.00527 0.00834 -0.00152 0.00618 2.10892 A14 2.09026 -0.00100 -0.00437 0.02045 0.01640 2.10666 A15 2.09018 -0.00427 -0.00397 -0.01894 -0.02259 2.06760 A16 2.10260 0.00530 0.00827 -0.00106 0.00658 2.10918 A17 2.09031 -0.00100 -0.00426 0.02013 0.01618 2.10649 A18 2.09028 -0.00430 -0.00401 -0.01907 -0.02276 2.06752 A19 2.08516 0.00135 -0.00732 0.04145 0.03413 2.11929 A20 2.10225 0.00385 0.00392 0.03097 0.03489 2.13714 A21 2.09578 -0.00520 0.00340 -0.07242 -0.06902 2.02676 A22 2.08038 -0.00022 -0.01214 0.04002 0.02788 2.10827 A23 2.10696 0.00539 0.00868 0.03217 0.04085 2.14781 A24 2.09584 -0.00516 0.00346 -0.07219 -0.06873 2.02711 D1 0.00050 -0.00001 -0.00006 -0.00001 -0.00008 0.00043 D2 3.14086 0.00002 0.00008 0.00003 0.00011 3.14097 D3 -3.14118 -0.00001 -0.00006 0.00001 -0.00005 -3.14122 D4 -0.00082 0.00002 0.00009 0.00005 0.00014 -0.00068 D5 0.00023 -0.00001 -0.00003 0.00008 0.00005 0.00028 D6 3.14144 0.00000 0.00003 -0.00001 0.00003 3.14146 D7 -3.14127 0.00000 -0.00003 0.00005 0.00002 -3.14125 D8 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00007 D9 -0.00088 0.00002 0.00011 -0.00003 0.00008 -0.00080 D10 3.14100 0.00002 0.00007 -0.00003 0.00003 3.14103 D11 -3.14122 0.00000 -0.00002 -0.00006 -0.00008 -3.14130 D12 0.00066 -0.00001 -0.00006 -0.00006 -0.00013 0.00053 D13 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 D14 3.14155 0.00000 -0.00005 0.00033 0.00028 -3.14135 D15 3.14035 0.00002 0.00014 -0.00003 0.00011 3.14046 D16 -0.00130 0.00002 0.00008 0.00034 0.00042 -0.00088 D17 0.00053 -0.00001 -0.00006 0.00004 -0.00002 0.00052 D18 -3.14153 0.00000 0.00000 0.00003 0.00003 -3.14150 D19 -3.14134 0.00000 -0.00002 0.00005 0.00003 -3.14131 D20 -0.00022 0.00001 0.00005 0.00004 0.00008 -0.00014 D21 0.00000 0.00000 0.00000 0.00007 0.00008 0.00008 D22 -3.14157 0.00000 0.00002 0.00001 0.00003 -3.14154 D23 -3.14130 -0.00001 -0.00004 0.00007 0.00003 -3.14127 D24 0.00030 0.00000 -0.00002 0.00001 -0.00001 0.00029 D25 0.00020 -0.00001 -0.00003 0.00002 -0.00001 0.00019 D26 -3.14156 0.00000 0.00002 -0.00004 -0.00002 -3.14158 D27 -3.14092 -0.00002 -0.00009 0.00004 -0.00005 -3.14097 D28 0.00050 -0.00001 -0.00004 -0.00001 -0.00006 0.00044 D29 -0.00059 0.00001 0.00006 -0.00008 -0.00002 -0.00061 D30 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D31 3.14117 0.00000 0.00001 -0.00003 -0.00002 3.14115 D32 -0.00003 -0.00001 -0.00005 0.00004 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.072621 0.000450 NO RMS Force 0.017691 0.000300 NO Maximum Displacement 0.176633 0.001800 NO RMS Displacement 0.048148 0.001200 NO Predicted change in Energy=-3.852329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687821 1.281982 0.000089 2 6 0 -0.224510 1.210427 0.000215 3 6 0 0.519730 2.491575 0.000094 4 6 0 -0.267508 3.727531 -0.001186 5 6 0 -1.617099 3.711318 -0.001628 6 6 0 -2.342368 2.462385 -0.000616 7 1 0 -2.249154 0.347338 0.000531 8 1 0 0.266712 4.678088 -0.001378 9 1 0 -2.185303 4.642504 -0.002597 10 1 0 -3.432739 2.494440 -0.000818 11 6 0 1.863783 2.563341 0.000825 12 1 0 2.474973 1.673481 0.001475 13 6 0 0.380714 0.008169 0.001664 14 1 0 -0.198618 -0.901747 0.002748 15 1 0 1.411448 -0.106341 0.002038 16 1 0 2.372565 3.466562 0.000774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465059 0.000000 3 C 2.517220 1.481632 0.000000 4 C 2.828074 2.517472 1.465379 0.000000 5 C 2.430366 2.862474 2.460450 1.349688 0.000000 6 C 1.349735 2.460227 2.862247 2.430152 1.444248 7 H 1.090254 2.200933 3.502067 3.918243 3.422844 8 H 3.918384 3.502281 2.201104 1.090389 2.117401 9 H 3.397147 3.952704 3.455967 2.124880 1.090855 10 H 2.124805 3.455636 3.952470 3.396939 2.185712 11 C 3.775682 2.488241 1.345968 2.428528 3.665296 12 H 4.181163 2.738910 2.119494 3.426417 4.571416 13 C 2.429287 1.346002 2.487294 3.775428 4.207681 14 H 2.643181 2.112335 3.468525 4.629793 4.826228 15 H 3.396014 2.100057 2.746694 4.185389 4.873051 16 H 4.610762 3.440195 2.093704 2.652941 3.997165 6 7 8 9 10 6 C 0.000000 7 H 2.117100 0.000000 8 H 3.422958 5.008491 0.000000 9 H 2.185771 4.295642 2.452273 0.000000 10 H 1.090842 2.451718 4.295841 2.484004 0.000000 11 C 4.207363 4.671929 2.650056 4.551706 5.296970 12 H 4.881511 4.906733 3.728818 5.525693 5.964481 13 C 3.665836 2.651649 4.671311 5.297312 4.552359 14 H 3.989117 2.401024 5.599206 5.889454 4.689738 15 H 4.548570 3.688609 4.919470 5.957194 5.498201 16 H 4.820681 5.575827 2.429489 4.707124 5.886134 11 12 13 14 15 11 C 0.000000 12 H 1.079539 0.000000 13 C 2.954386 2.675665 0.000000 14 H 4.032411 3.712127 1.078691 0.000000 15 H 2.707731 2.073367 1.037076 1.795824 0.000000 16 H 1.036661 1.796003 3.990984 5.068837 3.699916 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 0.677636 1.414461 0.000006 2 6 0 -0.621880 0.737959 -0.000468 3 6 0 -0.618079 -0.743668 -0.000022 4 6 0 0.685195 -1.413603 -0.000186 5 6 0 1.842244 -0.718698 -0.000130 6 6 0 1.838316 0.725544 0.000330 7 1 0 0.690734 2.504636 0.000041 8 1 0 0.703534 -2.503838 0.000048 9 1 0 2.802639 -1.236005 -0.000267 10 1 0 2.795909 1.247990 0.000561 11 6 0 -1.742320 -1.483743 0.000249 12 1 0 -2.718978 -1.023804 0.000079 13 6 0 -1.751002 1.470630 -0.000043 14 1 0 -1.709889 2.548537 0.000657 15 1 0 -2.698706 1.049463 -0.000135 16 1 0 -1.725899 -2.520274 0.000603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2208424 2.3799387 1.3686319 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 187.1462691730 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.000002 0.001080 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.899687139845E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 -0.007258205 0.003665913 -0.000022667 2 6 0.000982740 -0.003033851 0.000092736 3 6 0.003060656 0.001004823 -0.000063559 4 6 -0.006669495 0.004450813 0.000032821 5 6 0.004481851 0.009032446 0.000015385 6 6 -0.005604623 -0.008367347 -0.000040332 7 1 0.002379713 -0.001395225 0.000005968 8 1 0.002375204 -0.001424619 -0.000018421 9 1 -0.001294962 -0.001268770 -0.000000438 10 1 0.000434413 0.001758294 0.000010083 11 6 -0.013791701 -0.019463111 -0.000000073 12 1 0.003752918 0.000666538 0.000007045 13 6 -0.020952391 0.006290702 -0.000012557 14 1 0.002188851 -0.003695202 -0.000016492 15 1 0.021649179 -0.005892975 0.000008908 16 1 0.014265853 0.017671571 0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.021649179 RMS 0.007181730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022398383 RMS 0.004295694 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= -3.31D-02 DEPred=-3.85D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 8.4853D-01 1.1859D+00 Trust test= 8.59D-01 RLast= 3.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01515 Eigenvalues --- 0.01559 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.14827 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16037 0.22000 0.22235 0.24451 0.25000 Eigenvalues --- 0.25100 0.28519 0.33505 0.33713 0.33721 Eigenvalues --- 0.33726 0.34490 0.37230 0.37583 0.42330 Eigenvalues --- 0.44260 0.46004 0.46451 0.46491 0.47687 Eigenvalues --- 0.56512 0.59627 RFO step: Lambda=-2.97829765D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.12154. Iteration 1 RMS(Cart)= 0.01655514 RMS(Int)= 0.00017574 Iteration 2 RMS(Cart)= 0.00019880 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76856 0.00599 0.01073 0.01198 0.02273 2.79129 R2 2.55063 0.00100 -0.00715 0.00428 -0.00291 2.54772 R3 2.06028 -0.00003 -0.00131 0.00027 -0.00104 2.05924 R4 2.79988 0.00399 0.01363 0.00613 0.01983 2.81970 R5 2.54358 0.00424 -0.02152 0.02141 -0.00011 2.54347 R6 2.76916 0.00586 0.01078 0.01161 0.02242 2.79158 R7 2.54351 0.00416 -0.02154 0.02111 -0.00043 2.54308 R8 2.55054 0.00100 -0.00716 0.00424 -0.00295 2.54760 R9 2.06054 -0.00008 -0.00131 0.00011 -0.00120 2.05934 R10 2.72923 0.00834 0.00621 0.02010 0.02625 2.75548 R11 2.06142 -0.00041 -0.00118 -0.00107 -0.00225 2.05917 R12 2.06139 -0.00038 -0.00116 -0.00099 -0.00215 2.05925 R13 2.04003 0.00158 0.00221 0.00349 0.00570 2.04574 R14 1.95901 0.02240 0.01466 0.03979 0.05445 2.01346 R15 2.03843 0.00194 0.00210 0.00460 0.00670 2.04513 R16 1.95979 0.02217 0.01475 0.03932 0.05407 2.01386 A1 2.12596 0.00107 0.00371 0.00295 0.00666 2.13261 A2 2.06279 -0.00338 -0.00375 -0.01952 -0.02327 2.03951 A3 2.09444 0.00231 0.00004 0.01658 0.01662 2.11106 A4 2.04821 -0.00054 -0.00450 -0.00069 -0.00509 2.04311 A5 2.08602 0.00217 -0.00012 0.00990 0.00973 2.09575 A6 2.14895 -0.00163 0.00462 -0.00921 -0.00463 2.14432 A7 2.04818 -0.00048 -0.00448 -0.00047 -0.00485 2.04333 A8 2.15041 -0.00161 0.00466 -0.00911 -0.00450 2.14591 A9 2.08460 0.00210 -0.00018 0.00958 0.00935 2.09395 A10 2.12593 0.00108 0.00371 0.00295 0.00666 2.13258 A11 2.06243 -0.00339 -0.00376 -0.01959 -0.02335 2.03908 A12 2.09482 0.00231 0.00005 0.01664 0.01670 2.11152 A13 2.10892 -0.00056 0.00075 -0.00235 -0.00169 2.10723 A14 2.10666 0.00210 0.00199 0.01184 0.01388 2.12054 A15 2.06760 -0.00154 -0.00274 -0.00949 -0.01219 2.05541 A16 2.10918 -0.00056 0.00080 -0.00238 -0.00167 2.10750 A17 2.10649 0.00211 0.00197 0.01188 0.01390 2.12038 A18 2.06752 -0.00154 -0.00277 -0.00950 -0.01222 2.05530 A19 2.11929 0.00227 0.00415 0.01246 0.01661 2.13590 A20 2.13714 0.00255 0.00424 0.01411 0.01835 2.15549 A21 2.02676 -0.00481 -0.00839 -0.02658 -0.03496 1.99180 A22 2.10827 0.00294 0.00339 0.01778 0.02116 2.12943 A23 2.14781 0.00193 0.00496 0.00920 0.01416 2.16197 A24 2.02711 -0.00487 -0.00835 -0.02698 -0.03533 1.99178 D1 0.00043 -0.00001 -0.00001 -0.00059 -0.00060 -0.00018 D2 3.14097 0.00001 0.00001 0.00065 0.00066 -3.14156 D3 -3.14122 -0.00001 -0.00001 -0.00047 -0.00047 3.14149 D4 -0.00068 0.00001 0.00002 0.00077 0.00079 0.00011 D5 0.00028 0.00000 0.00001 -0.00014 -0.00014 0.00015 D6 3.14146 0.00001 0.00000 0.00035 0.00036 -3.14137 D7 -3.14125 -0.00001 0.00000 -0.00027 -0.00027 -3.14152 D8 -0.00007 0.00000 0.00000 0.00022 0.00022 0.00015 D9 -0.00080 0.00002 0.00001 0.00090 0.00091 0.00010 D10 3.14103 0.00001 0.00000 0.00050 0.00050 3.14153 D11 -3.14130 -0.00001 -0.00001 -0.00040 -0.00040 3.14148 D12 0.00053 -0.00002 -0.00002 -0.00080 -0.00081 -0.00028 D13 -0.00002 0.00001 0.00000 0.00293 0.00292 0.00290 D14 -3.14135 -0.00002 0.00003 -0.00188 -0.00185 3.13999 D15 3.14046 0.00003 0.00001 0.00424 0.00426 -3.13847 D16 -0.00088 0.00001 0.00005 -0.00056 -0.00051 -0.00138 D17 0.00052 -0.00001 0.00000 -0.00053 -0.00053 -0.00001 D18 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D19 -3.14131 0.00000 0.00000 -0.00014 -0.00014 -3.14144 D20 -0.00014 0.00001 0.00001 0.00039 0.00040 0.00026 D21 0.00008 0.00000 0.00001 -0.00077 -0.00076 -0.00068 D22 -3.14154 0.00000 0.00000 0.00024 0.00024 -3.14130 D23 -3.14127 -0.00001 0.00000 -0.00118 -0.00118 3.14074 D24 0.00029 0.00000 0.00000 -0.00017 -0.00017 0.00012 D25 0.00019 0.00000 0.00000 -0.00021 -0.00021 -0.00002 D26 -3.14158 0.00000 0.00000 0.00022 0.00023 -3.14135 D27 -3.14097 -0.00002 -0.00001 -0.00074 -0.00076 3.14146 D28 0.00044 -0.00001 -0.00001 -0.00031 -0.00032 0.00013 D29 -0.00061 0.00001 0.00000 0.00057 0.00057 -0.00004 D30 3.14138 0.00000 0.00000 0.00009 0.00009 3.14147 D31 3.14115 0.00000 0.00000 0.00014 0.00014 3.14129 D32 -0.00004 -0.00001 0.00000 -0.00034 -0.00034 -0.00038 Item Value Threshold Converged? Maximum Force 0.022398 0.000450 NO RMS Force 0.004296 0.000300 NO Maximum Displacement 0.069361 0.001800 NO RMS Displacement 0.016581 0.001200 NO Predicted change in Energy=-2.085657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705747 1.285860 0.000610 2 6 0 -0.230898 1.204567 0.001277 3 6 0 0.520045 2.493952 0.000246 4 6 0 -0.278222 3.736937 -0.001211 5 6 0 -1.626296 3.724671 -0.001623 6 6 0 -2.360080 2.464621 -0.000662 7 1 0 -2.250769 0.342248 0.001268 8 1 0 0.274215 4.676288 -0.002055 9 1 0 -2.204045 4.648563 -0.002926 10 1 0 -3.448786 2.511284 -0.000932 11 6 0 1.864252 2.558165 0.000783 12 1 0 2.486928 1.672614 0.002626 13 6 0 0.378533 0.004500 0.002510 14 1 0 -0.179987 -0.922479 0.000378 15 1 0 1.436393 -0.124432 0.001625 16 1 0 2.409269 3.473693 0.000316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477089 0.000000 3 C 2.532516 1.492123 0.000000 4 C 2.836478 2.532814 1.477242 0.000000 5 C 2.440106 2.880637 2.474157 1.348129 0.000000 6 C 1.348195 2.474097 2.880274 2.439860 1.458138 7 H 1.089703 2.196241 3.508168 3.926176 3.439587 8 H 3.926227 3.508276 2.196139 1.089756 2.125445 9 H 3.399424 3.969186 3.473187 2.130695 1.089666 10 H 2.130693 3.473085 3.968869 3.399220 2.189470 11 C 3.789941 2.494370 1.345740 2.445344 3.680308 12 H 4.210476 2.757834 2.131485 3.450725 4.596691 13 C 2.446653 1.345945 2.493472 3.789779 4.225995 14 H 2.684158 2.127655 3.487413 4.660452 4.867013 15 H 3.444121 2.132157 2.774100 4.224936 4.918909 16 H 4.660469 3.481295 2.128159 2.700354 4.043362 6 7 8 9 10 6 C 0.000000 7 H 2.125187 0.000000 8 H 3.439619 5.015921 0.000000 9 H 2.189510 4.306570 2.478416 0.000000 10 H 1.089706 2.477895 4.306736 2.473326 0.000000 11 C 4.225368 4.673723 2.648523 4.573929 5.313245 12 H 4.911290 4.920940 3.730707 5.555316 5.994671 13 C 3.681332 2.650907 4.672955 5.313856 4.575189 14 H 4.028058 2.426453 5.617161 5.927338 4.740863 15 H 4.595259 3.716579 4.939391 6.002857 5.550854 16 H 4.874927 5.614438 2.450448 4.760567 5.936585 11 12 13 14 15 11 C 0.000000 12 H 1.082556 0.000000 13 C 2.954415 2.688482 0.000000 14 H 4.036557 3.721149 1.082238 0.000000 15 H 2.716503 2.081586 1.065688 1.802655 0.000000 16 H 1.065475 1.802754 4.019850 5.102017 3.727331 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 0.689671 1.418468 0.000159 2 6 0 -0.624831 0.744765 0.000216 3 6 0 -0.622899 -0.747357 -0.000030 4 6 0 0.693335 -1.418008 -0.000171 5 6 0 1.851178 -0.727463 -0.000097 6 6 0 1.849226 0.730674 0.000097 7 1 0 0.684337 2.508158 0.000240 8 1 0 0.690117 -2.507759 -0.000444 9 1 0 2.816053 -1.233811 -0.000427 10 1 0 2.812835 1.239513 0.000266 11 6 0 -1.751202 -1.480806 0.000065 12 1 0 -2.735531 -1.030225 0.000950 13 6 0 -1.756361 1.473604 0.000237 14 1 0 -1.741649 2.555739 -0.002452 15 1 0 -2.734829 1.051360 -0.001143 16 1 0 -1.760029 -2.546244 0.000151 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022047 2.3513279 1.3557917 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 186.5364975014 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000404 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.876452352984E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.001931711 0.001995548 0.000013127 2 6 0.000002902 0.001713790 0.000023494 3 6 -0.001801896 0.000792243 0.000047692 4 6 -0.000797074 -0.002655137 -0.000020817 5 6 0.001351161 -0.000219427 -0.000016520 6 6 0.000887204 -0.001094119 0.000010003 7 1 0.001024400 -0.000524298 0.000003093 8 1 0.000943326 -0.000643986 0.000005677 9 1 -0.000475402 -0.000902397 0.000012167 10 1 0.000555687 0.000853142 -0.000007053 11 6 -0.007090354 -0.007998306 0.000068809 12 1 0.000935329 0.001480300 -0.000031061 13 6 -0.009775983 0.003708472 -0.000316041 14 1 0.001813148 -0.000254901 0.000135950 15 1 0.006474923 -0.001500624 0.000095879 16 1 0.004020919 0.005249701 -0.000024399 ------------------------------------------------------------------- Cartesian Forces: Max 0.009775983 RMS 0.002695687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608832 RMS 0.001555806 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.32D-03 DEPred=-2.09D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4270D+00 3.6199D-01 Trust test= 1.11D+00 RLast= 1.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01511 Eigenvalues --- 0.01556 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.12191 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16026 Eigenvalues --- 0.16175 0.22000 0.22395 0.24449 0.24905 Eigenvalues --- 0.25002 0.28519 0.33471 0.33715 0.33720 Eigenvalues --- 0.33725 0.35811 0.37230 0.37534 0.42351 Eigenvalues --- 0.43230 0.45815 0.46450 0.46534 0.52582 Eigenvalues --- 0.53715 0.59628 RFO step: Lambda=-5.31709192D-04 EMin= 2.36822943D-03 Quartic linear search produced a step of 0.24712. Iteration 1 RMS(Cart)= 0.01249767 RMS(Int)= 0.00034061 Iteration 2 RMS(Cart)= 0.00031633 RMS(Int)= 0.00018526 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79129 -0.00368 0.00562 -0.01020 -0.00458 2.78672 R2 2.54772 -0.00162 -0.00072 -0.00526 -0.00598 2.54174 R3 2.05924 -0.00006 -0.00026 -0.00030 -0.00056 2.05868 R4 2.81970 -0.00429 0.00490 -0.01122 -0.00631 2.81339 R5 2.54347 -0.00242 -0.00003 -0.01161 -0.01164 2.53183 R6 2.79158 -0.00364 0.00554 -0.01004 -0.00450 2.78709 R7 2.54308 -0.00219 -0.00011 -0.01061 -0.01072 2.53236 R8 2.54760 -0.00159 -0.00073 -0.00515 -0.00588 2.54171 R9 2.05934 -0.00008 -0.00030 -0.00036 -0.00065 2.05869 R10 2.75548 -0.00140 0.00649 -0.00476 0.00172 2.75720 R11 2.05917 -0.00051 -0.00056 -0.00185 -0.00240 2.05677 R12 2.05925 -0.00052 -0.00053 -0.00188 -0.00241 2.05684 R13 2.04574 -0.00067 0.00141 -0.00230 -0.00089 2.04484 R14 2.01346 0.00657 0.01346 0.01182 0.02527 2.03873 R15 2.04513 -0.00072 0.00166 -0.00256 -0.00090 2.04423 R16 2.01386 0.00661 0.01336 0.01195 0.02532 2.03917 A1 2.13261 -0.00012 0.00164 -0.00045 0.00120 2.13381 A2 2.03951 -0.00112 -0.00575 -0.00761 -0.01336 2.02615 A3 2.11106 0.00124 0.00411 0.00806 0.01217 2.12323 A4 2.04311 0.00055 -0.00126 0.00135 0.00010 2.04321 A5 2.09575 0.00017 0.00240 0.00071 0.00311 2.09887 A6 2.14432 -0.00073 -0.00115 -0.00206 -0.00321 2.14111 A7 2.04333 0.00054 -0.00120 0.00129 0.00009 2.04342 A8 2.14591 -0.00087 -0.00111 -0.00284 -0.00395 2.14196 A9 2.09395 0.00033 0.00231 0.00155 0.00386 2.09781 A10 2.13258 -0.00013 0.00164 -0.00046 0.00118 2.13376 A11 2.03908 -0.00111 -0.00577 -0.00752 -0.01329 2.02579 A12 2.11152 0.00124 0.00413 0.00799 0.01211 2.12363 A13 2.10723 -0.00043 -0.00042 -0.00090 -0.00132 2.10591 A14 2.12054 0.00112 0.00343 0.00682 0.01025 2.13079 A15 2.05541 -0.00069 -0.00301 -0.00592 -0.00893 2.04648 A16 2.10750 -0.00042 -0.00041 -0.00083 -0.00125 2.10626 A17 2.12038 0.00111 0.00343 0.00673 0.01017 2.13055 A18 2.05530 -0.00069 -0.00302 -0.00590 -0.00892 2.04638 A19 2.13590 0.00169 0.00410 0.01270 0.01676 2.15266 A20 2.15549 -0.00007 0.00454 -0.00155 0.00294 2.15843 A21 1.99180 -0.00162 -0.00864 -0.01114 -0.01982 1.97198 A22 2.12943 0.00182 0.00523 0.01350 0.01783 2.14726 A23 2.16197 -0.00020 0.00350 -0.00217 0.00043 2.16240 A24 1.99178 -0.00162 -0.00873 -0.01104 -0.02067 1.97110 D1 -0.00018 0.00001 -0.00015 0.00089 0.00074 0.00056 D2 -3.14156 -0.00001 0.00016 -0.00052 -0.00036 3.14127 D3 3.14149 0.00001 -0.00012 0.00071 0.00060 -3.14110 D4 0.00011 -0.00001 0.00020 -0.00069 -0.00050 -0.00039 D5 0.00015 0.00000 -0.00003 -0.00020 -0.00023 -0.00009 D6 -3.14137 0.00000 0.00009 -0.00034 -0.00025 3.14157 D7 -3.14152 0.00000 -0.00007 -0.00002 -0.00008 3.14158 D8 0.00015 0.00000 0.00005 -0.00016 -0.00010 0.00005 D9 0.00010 -0.00001 0.00022 -0.00107 -0.00085 -0.00074 D10 3.14153 0.00000 0.00012 -0.00036 -0.00024 3.14129 D11 3.14148 0.00000 -0.00010 0.00038 0.00028 -3.14143 D12 -0.00028 0.00001 -0.00020 0.00108 0.00088 0.00060 D13 0.00290 -0.00011 0.00072 -0.04839 -0.04764 -0.04474 D14 3.13999 0.00010 -0.00046 0.03753 0.03704 -3.10616 D15 -3.13847 -0.00012 0.00105 -0.04988 -0.04880 3.09592 D16 -0.00138 0.00008 -0.00013 0.03604 0.03588 0.03450 D17 -0.00001 0.00001 -0.00013 0.00064 0.00051 0.00050 D18 -3.14150 0.00000 0.00000 0.00024 0.00024 -3.14125 D19 -3.14144 0.00000 -0.00003 -0.00004 -0.00008 -3.14152 D20 0.00026 -0.00001 0.00010 -0.00044 -0.00035 -0.00009 D21 -0.00068 0.00002 -0.00019 0.01038 0.01019 0.00951 D22 -3.14130 -0.00002 0.00006 -0.00864 -0.00858 3.13330 D23 3.14074 0.00003 -0.00029 0.01110 0.01081 -3.13163 D24 0.00012 -0.00001 -0.00004 -0.00791 -0.00796 -0.00784 D25 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00002 D26 -3.14135 -0.00001 0.00006 -0.00049 -0.00043 3.14140 D27 3.14146 0.00001 -0.00019 0.00047 0.00028 -3.14145 D28 0.00013 0.00000 -0.00008 -0.00007 -0.00015 -0.00002 D29 -0.00004 0.00000 0.00014 -0.00030 -0.00016 -0.00020 D30 3.14147 0.00000 0.00002 -0.00016 -0.00014 3.14133 D31 3.14129 0.00000 0.00004 0.00023 0.00026 3.14155 D32 -0.00038 0.00001 -0.00008 0.00036 0.00028 -0.00010 Item Value Threshold Converged? Maximum Force 0.006609 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.048289 0.001800 NO RMS Displacement 0.012560 0.001200 NO Predicted change in Energy=-3.540445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708873 1.289523 -0.007298 2 6 0 -0.236535 1.206684 -0.007240 3 6 0 0.514318 2.492242 -0.001422 4 6 0 -0.281009 3.734278 0.002791 5 6 0 -1.625997 3.725424 0.002081 6 6 0 -2.361738 2.465471 -0.002999 7 1 0 -2.242174 0.339585 -0.011106 8 1 0 0.284928 4.665146 0.006692 9 1 0 -2.210194 4.643739 0.005377 10 1 0 -3.448645 2.523074 -0.003078 11 6 0 1.853173 2.549231 -0.000450 12 1 0 2.485783 1.671411 -0.012391 13 6 0 0.372463 0.013315 -0.011244 14 1 0 -0.166561 -0.923850 0.025931 15 1 0 1.443314 -0.115945 0.020293 16 1 0 2.412553 3.471725 -0.003707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474667 0.000000 3 C 2.527676 1.488782 0.000000 4 C 2.831206 2.528005 1.474862 0.000000 5 C 2.437329 2.876585 2.470162 1.345017 0.000000 6 C 1.345031 2.470031 2.876181 2.437075 1.459048 7 H 1.089407 2.185055 3.497467 3.920498 3.441476 8 H 3.920494 3.497581 2.184994 1.089411 2.129492 9 H 3.391497 3.963437 3.471592 2.132810 1.088393 10 H 2.132715 3.471390 3.963083 3.391307 2.183510 11 C 3.778238 2.483819 1.340068 2.441123 3.672610 12 H 4.212007 2.761704 2.135547 3.451202 4.596294 13 C 2.441451 1.339785 2.483001 3.777934 4.215895 14 H 2.697934 2.131941 3.483393 4.659591 4.873014 15 H 3.451432 2.138223 2.768780 4.218746 4.917023 16 H 4.663494 3.485411 2.136045 2.706336 4.046515 6 7 8 9 10 6 C 0.000000 7 H 2.129262 0.000000 8 H 3.441439 5.009695 0.000000 9 H 2.183549 4.304305 2.495214 0.000000 10 H 1.088432 2.494646 4.304432 2.455821 0.000000 11 C 4.215744 4.653442 2.633731 4.571428 5.301883 12 H 4.912136 4.911959 3.715720 5.557630 5.995236 13 C 3.672737 2.634916 4.652689 5.302002 4.571632 14 H 4.038209 2.430187 5.607235 5.930843 4.759642 15 H 4.598116 3.713666 4.919438 6.000245 5.558438 16 H 4.879181 5.610423 2.439498 4.769013 5.937473 11 12 13 14 15 11 C 0.000000 12 H 1.082084 0.000000 13 C 2.936578 2.686150 0.000000 14 H 4.017750 3.711034 1.081761 0.000000 15 H 2.696587 2.069408 1.079085 1.801233 0.000000 16 H 1.078847 1.801825 4.015299 5.096449 3.716366 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 0.691256 1.415535 -0.002776 2 6 0 -0.621823 0.744368 -0.003250 3 6 0 -0.621669 -0.744410 -0.000207 4 6 0 0.691582 -1.415667 0.002036 5 6 0 1.848447 -0.729566 0.001971 6 6 0 1.848161 0.729480 -0.000389 7 1 0 0.672556 2.504780 -0.004543 8 1 0 0.672483 -2.504908 0.003917 9 1 0 2.816102 -1.227804 0.003808 10 1 0 2.815709 1.228013 -0.000070 11 6 0 -1.748958 -1.468981 0.000032 12 1 0 -2.737993 -1.030113 -0.010549 13 6 0 -1.749638 1.467592 -0.005289 14 1 0 -1.756931 2.548619 0.033906 15 1 0 -2.739452 1.038972 0.025992 16 1 0 -1.766622 -2.547671 -0.005225 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2222561 2.3570159 1.3612911 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 186.7225894344 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000003 0.000348 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.874916957787E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.001616331 -0.001704514 -0.000258472 2 6 -0.001949262 0.005047444 -0.000746813 3 6 -0.004995503 0.000271533 -0.000323747 4 6 0.002322116 -0.000655091 0.000151024 5 6 -0.001739428 -0.000385477 -0.000001800 6 6 -0.000562385 0.001720015 0.000026084 7 1 -0.000453725 -0.000223297 -0.000029326 8 1 -0.000052031 0.000508393 -0.000013665 9 1 -0.000072042 0.000180612 -0.000020876 10 1 -0.000189057 -0.000022840 0.000019752 11 6 0.004300806 -0.001089739 -0.001219974 12 1 0.000026771 0.000804933 0.000441980 13 6 0.000406017 -0.004899118 0.005618943 14 1 0.000743994 0.000291030 -0.002190674 15 1 0.000493348 -0.000094941 -0.001917835 16 1 0.000104049 0.000251056 0.000465399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618943 RMS 0.001830600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931540 RMS 0.000966489 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.54D-04 DEPred=-3.54D-04 R= 4.34D-01 Trust test= 4.34D-01 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.00389 0.01512 Eigenvalues --- 0.01556 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.10044 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16038 Eigenvalues --- 0.16311 0.22000 0.22447 0.24449 0.24988 Eigenvalues --- 0.25136 0.28530 0.32806 0.33717 0.33720 Eigenvalues --- 0.33729 0.34380 0.37229 0.37431 0.41132 Eigenvalues --- 0.42338 0.45981 0.46450 0.46531 0.48050 Eigenvalues --- 0.59629 0.60586 RFO step: Lambda=-1.64463787D-03 EMin= 2.36697297D-03 Quartic linear search produced a step of -0.36316. Iteration 1 RMS(Cart)= 0.04857456 RMS(Int)= 0.01591458 Iteration 2 RMS(Cart)= 0.01427787 RMS(Int)= 0.00645210 Iteration 3 RMS(Cart)= 0.00049804 RMS(Int)= 0.00642910 Iteration 4 RMS(Cart)= 0.00000894 RMS(Int)= 0.00642910 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00642910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78672 -0.00031 0.00166 -0.00102 0.00065 2.78736 R2 2.54174 0.00169 0.00217 -0.01342 -0.01125 2.53049 R3 2.05868 0.00042 0.00020 -0.00110 -0.00090 2.05778 R4 2.81339 0.00013 0.00229 -0.00434 -0.00205 2.81134 R5 2.53183 0.00493 0.00423 -0.02364 -0.01941 2.51242 R6 2.78709 -0.00040 0.00163 -0.00108 0.00056 2.78764 R7 2.53236 0.00443 0.00389 -0.02294 -0.01905 2.51331 R8 2.54171 0.00169 0.00214 -0.01323 -0.01109 2.53062 R9 2.05869 0.00041 0.00024 -0.00137 -0.00113 2.05756 R10 2.75720 -0.00028 -0.00062 0.01322 0.01260 2.76980 R11 2.05677 0.00019 0.00087 -0.00599 -0.00511 2.05165 R12 2.05684 0.00019 0.00087 -0.00596 -0.00509 2.05175 R13 2.04484 -0.00064 0.00032 -0.00118 -0.00086 2.04399 R14 2.03873 0.00027 -0.00918 0.07604 0.06686 2.10559 R15 2.04423 -0.00070 0.00033 -0.00106 -0.00073 2.04350 R16 2.03917 0.00044 -0.00919 0.07625 0.06706 2.10624 A1 2.13381 -0.00017 -0.00043 0.00468 0.00425 2.13806 A2 2.02615 0.00038 0.00485 -0.03509 -0.03023 1.99591 A3 2.12323 -0.00021 -0.00442 0.03040 0.02599 2.14921 A4 2.04321 0.00025 -0.00004 -0.00170 -0.00174 2.04147 A5 2.09887 -0.00050 -0.00113 0.00800 0.00686 2.10573 A6 2.14111 0.00026 0.00117 -0.00630 -0.00514 2.13597 A7 2.04342 0.00026 -0.00003 -0.00160 -0.00164 2.04179 A8 2.14196 0.00013 0.00144 -0.00819 -0.00675 2.13520 A9 2.09781 -0.00040 -0.00140 0.00979 0.00839 2.10619 A10 2.13376 -0.00016 -0.00043 0.00464 0.00421 2.13797 A11 2.02579 0.00040 0.00483 -0.03485 -0.03002 1.99576 A12 2.12363 -0.00024 -0.00440 0.03022 0.02582 2.14945 A13 2.10591 -0.00007 0.00048 -0.00305 -0.00257 2.10333 A14 2.13079 0.00000 -0.00372 0.02651 0.02279 2.15358 A15 2.04648 0.00007 0.00324 -0.02346 -0.02022 2.02627 A16 2.10626 -0.00010 0.00045 -0.00296 -0.00251 2.10374 A17 2.13055 0.00002 -0.00369 0.02640 0.02271 2.15326 A18 2.04638 0.00009 0.00324 -0.02344 -0.02020 2.02618 A19 2.15266 0.00071 -0.00609 0.04556 0.03780 2.19047 A20 2.15843 -0.00039 -0.00107 0.01141 0.00868 2.16711 A21 1.97198 -0.00031 0.00720 -0.05547 -0.04994 1.92204 A22 2.14726 0.00077 -0.00647 0.05980 0.02315 2.17041 A23 2.16240 -0.00020 -0.00015 0.01653 -0.01386 2.14853 A24 1.97110 -0.00036 0.00751 -0.04699 -0.07186 1.89924 D1 0.00056 -0.00014 -0.00027 -0.00437 -0.00464 -0.00408 D2 3.14127 0.00008 0.00013 0.00304 0.00320 -3.13872 D3 -3.14110 -0.00012 -0.00022 -0.00356 -0.00380 3.13829 D4 -0.00039 0.00011 0.00018 0.00385 0.00404 0.00365 D5 -0.00009 0.00005 0.00008 0.00149 0.00159 0.00150 D6 3.14157 0.00005 0.00009 0.00133 0.00142 -3.14019 D7 3.14158 0.00002 0.00003 0.00064 0.00067 -3.14094 D8 0.00005 0.00002 0.00004 0.00047 0.00051 0.00055 D9 -0.00074 0.00015 0.00031 0.00481 0.00510 0.00435 D10 3.14129 0.00007 0.00009 0.00239 0.00247 -3.13943 D11 -3.14143 -0.00007 -0.00010 -0.00281 -0.00290 3.13886 D12 0.00060 -0.00015 -0.00032 -0.00523 -0.00553 -0.00492 D13 -0.04474 0.00174 0.01730 0.24805 0.26050 0.21576 D14 -3.10616 -0.00176 -0.01345 -0.23353 -0.24214 2.93489 D15 3.09592 0.00197 0.01772 0.25590 0.26878 -2.91849 D16 0.03450 -0.00153 -0.01303 -0.22569 -0.23386 -0.19936 D17 0.00050 -0.00009 -0.00019 -0.00271 -0.00289 -0.00239 D18 -3.14125 -0.00005 -0.00009 -0.00176 -0.00186 3.14007 D19 -3.14152 -0.00001 0.00003 -0.00036 -0.00031 3.14135 D20 -0.00009 0.00003 0.00013 0.00059 0.00072 0.00063 D21 0.00951 -0.00033 -0.00370 -0.05036 -0.05399 -0.04449 D22 3.13330 0.00044 0.00312 0.06058 0.06364 -3.08624 D23 -3.13163 -0.00041 -0.00393 -0.05285 -0.05672 3.09484 D24 -0.00784 0.00036 0.00289 0.05809 0.06092 0.05308 D25 -0.00002 0.00000 0.00000 -0.00023 -0.00023 -0.00025 D26 3.14140 0.00003 0.00016 0.00037 0.00054 -3.14125 D27 -3.14145 -0.00004 -0.00010 -0.00123 -0.00134 3.14040 D28 -0.00002 -0.00001 0.00006 -0.00063 -0.00058 -0.00060 D29 -0.00020 0.00002 0.00006 0.00094 0.00099 0.00079 D30 3.14133 0.00003 0.00005 0.00109 0.00114 -3.14071 D31 3.14155 -0.00001 -0.00009 0.00036 0.00027 -3.14136 D32 -0.00010 0.00000 -0.00010 0.00052 0.00042 0.00032 Item Value Threshold Converged? Maximum Force 0.004932 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.256483 0.001800 NO RMS Displacement 0.059556 0.001200 NO Predicted change in Energy=-1.040192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720006 1.295348 0.038711 2 6 0 -0.247719 1.205952 0.044158 3 6 0 0.506154 2.488025 0.009363 4 6 0 -0.287909 3.730839 -0.021662 5 6 0 -1.627055 3.729179 -0.021943 6 6 0 -2.369670 2.465895 0.008902 7 1 0 -2.228478 0.332696 0.061675 8 1 0 0.306436 4.642826 -0.045006 9 1 0 -2.225684 4.634627 -0.044863 10 1 0 -3.452282 2.548193 0.005764 11 6 0 1.835416 2.531907 0.008322 12 1 0 2.492277 1.674852 0.070889 13 6 0 0.359396 0.023453 0.070873 14 1 0 -0.137279 -0.921553 -0.101309 15 1 0 1.450777 -0.104800 -0.115432 16 1 0 2.430431 3.473615 0.033788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475008 0.000000 3 C 2.525693 1.487699 0.000000 4 C 2.825980 2.526065 1.475156 0.000000 5 C 2.436361 2.876388 2.468202 1.339147 0.000000 6 C 1.339079 2.468071 2.875909 2.436134 1.465714 7 H 1.088931 2.164783 3.482297 3.914094 3.450333 8 H 3.913960 3.482405 2.164720 1.088812 2.138613 9 H 3.378384 3.959303 3.474734 2.138304 1.085688 10 H 2.138104 3.474522 3.958895 3.378263 2.174155 11 C 3.764442 2.469594 1.329987 2.438615 3.663752 12 H 4.229466 2.779957 2.147026 3.459057 4.604103 13 C 2.437758 1.329514 2.469704 3.764608 4.205592 14 H 2.727504 2.135330 3.471523 4.655511 4.884162 15 H 3.469588 2.151379 2.762359 4.212357 4.917436 16 H 4.687323 3.509258 2.162135 2.731046 4.065908 6 7 8 9 10 6 C 0.000000 7 H 2.138517 0.000000 8 H 3.450142 5.001439 0.000000 9 H 2.174172 4.303251 2.532133 0.000000 10 H 1.085740 2.531649 4.303257 2.420809 0.000000 11 C 4.205604 4.621105 2.607030 4.573488 5.287724 12 H 4.926268 4.907850 3.687845 5.570711 6.008722 13 C 3.662945 2.606302 4.621130 5.287623 4.572466 14 H 4.058389 2.443935 5.582326 5.935971 4.799984 15 H 4.606490 3.709405 4.884100 5.998626 5.576114 16 H 4.904803 5.618860 2.425824 4.799327 5.955125 11 12 13 14 15 11 C 0.000000 12 H 1.081630 0.000000 13 C 2.911166 2.697462 0.000000 14 H 3.978685 3.699397 1.081374 0.000000 15 H 2.667487 2.070410 1.114572 1.785835 0.000000 16 H 1.114228 1.800208 4.024199 5.092042 3.713090 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 0.700653 1.411123 0.014304 2 6 0 -0.616993 0.748217 0.018005 3 6 0 -0.623857 -0.739374 0.001550 4 6 0 0.687570 -1.414712 -0.011228 5 6 0 1.844313 -0.739981 -0.011124 6 6 0 1.850921 0.725662 0.001650 7 1 0 0.656060 2.499101 0.023479 8 1 0 0.632467 -2.502079 -0.021544 9 1 0 2.817141 -1.221885 -0.020745 10 1 0 2.828141 1.198809 0.000035 11 6 0 -1.750819 -1.445646 0.000738 12 1 0 -2.749954 -1.034356 0.050685 13 6 0 -1.736466 1.465363 0.027405 14 1 0 -1.780913 2.529746 -0.158293 15 1 0 -2.742940 1.025185 -0.161072 16 1 0 -1.791930 -2.558435 0.039658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2450033 2.3586922 1.3664079 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 186.8329375864 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000020 -0.000023 0.001790 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.934221644024E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0038 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 0.004326129 -0.008422566 0.002178207 2 6 -0.006566921 0.014437441 0.003153079 3 6 -0.013418857 -0.000951221 0.001262236 4 6 0.009677929 0.000141537 -0.000589033 5 6 -0.008265467 -0.003898199 0.000155681 6 6 -0.000743972 0.009208876 -0.000318976 7 1 -0.003404576 0.000498878 0.000101337 8 1 -0.002126381 0.002774999 -0.000006703 9 1 0.000841918 0.002278992 0.000015483 10 1 -0.001580247 -0.001831793 -0.000148006 11 6 0.027155681 0.014619116 0.006990003 12 1 -0.002397209 -0.000643616 -0.002245924 13 6 0.021698999 -0.018926330 -0.031103172 14 1 -0.002138665 -0.000134696 0.010985682 15 1 -0.012691261 0.003006607 0.012612699 16 1 -0.010367098 -0.012158025 -0.003042593 ------------------------------------------------------------------- Cartesian Forces: Max 0.031103172 RMS 0.009535063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017265082 RMS 0.004636977 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 2 3 4 6 5 DE= 5.93D-03 DEPred=-1.04D-03 R=-5.70D+00 Trust test=-5.70D+00 RLast= 5.41D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89002. Iteration 1 RMS(Cart)= 0.04866527 RMS(Int)= 0.00847842 Iteration 2 RMS(Cart)= 0.00846235 RMS(Int)= 0.00063403 Iteration 3 RMS(Cart)= 0.00013990 RMS(Int)= 0.00061854 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00061854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78736 0.00212 -0.00057 0.00000 -0.00057 2.78679 R2 2.53049 0.00668 0.01001 0.00000 0.01001 2.54050 R3 2.05778 0.00115 0.00080 0.00000 0.00080 2.05858 R4 2.81134 0.00410 0.00182 0.00000 0.00182 2.81316 R5 2.51242 0.01727 0.01728 0.00000 0.01728 2.52969 R6 2.78764 0.00185 -0.00049 0.00000 -0.00049 2.78715 R7 2.51331 0.01444 0.01696 0.00000 0.01696 2.53027 R8 2.53062 0.00657 0.00987 0.00000 0.00987 2.54049 R9 2.05756 0.00116 0.00101 0.00000 0.00101 2.05856 R10 2.76980 -0.00174 -0.01121 0.00000 -0.01121 2.75859 R11 2.05165 0.00144 0.00455 0.00000 0.00455 2.05620 R12 2.05175 0.00144 0.00453 0.00000 0.00453 2.05628 R13 2.04399 -0.00108 0.00076 0.00000 0.00076 2.04475 R14 2.10559 -0.01588 -0.05951 0.00000 -0.05951 2.04608 R15 2.04350 -0.00065 0.00065 0.00000 0.00065 2.04415 R16 2.10624 -0.01488 -0.05969 0.00000 -0.05969 2.04655 A1 2.13806 -0.00062 -0.00378 0.00000 -0.00378 2.13428 A2 1.99591 0.00364 0.02691 0.00000 0.02691 2.02282 A3 2.14921 -0.00303 -0.02313 0.00000 -0.02313 2.12609 A4 2.04147 0.00009 0.00155 0.00000 0.00155 2.04302 A5 2.10573 -0.00188 -0.00611 0.00000 -0.00611 2.09962 A6 2.13597 0.00180 0.00458 0.00000 0.00458 2.14054 A7 2.04179 0.00030 0.00146 0.00000 0.00146 2.04324 A8 2.13520 0.00160 0.00601 0.00000 0.00601 2.14121 A9 2.10619 -0.00190 -0.00747 0.00000 -0.00746 2.09873 A10 2.13797 -0.00063 -0.00374 0.00000 -0.00374 2.13423 A11 1.99576 0.00371 0.02672 0.00000 0.02672 2.02248 A12 2.14945 -0.00307 -0.02298 0.00000 -0.02298 2.12647 A13 2.10333 0.00046 0.00229 0.00000 0.00229 2.10562 A14 2.15358 -0.00224 -0.02028 0.00000 -0.02028 2.13330 A15 2.02627 0.00178 0.01799 0.00000 0.01799 2.04426 A16 2.10374 0.00040 0.00224 0.00000 0.00224 2.10598 A17 2.15326 -0.00219 -0.02021 0.00000 -0.02021 2.13305 A18 2.02618 0.00179 0.01797 0.00000 0.01797 2.04415 A19 2.19047 -0.00135 -0.03365 0.00000 -0.03348 2.15698 A20 2.16711 -0.00154 -0.00773 0.00000 -0.00756 2.15954 A21 1.92204 0.00316 0.04445 0.00000 0.04461 1.96665 A22 2.17041 0.00144 -0.02061 0.00000 -0.01758 2.15283 A23 2.14853 0.00189 0.01234 0.00000 0.01536 2.16390 A24 1.89924 0.00226 0.06396 0.00000 0.06699 1.96623 D1 -0.00408 0.00083 0.00413 0.00000 0.00413 0.00005 D2 -3.13872 -0.00042 -0.00284 0.00000 -0.00285 -3.14157 D3 3.13829 0.00062 0.00338 0.00000 0.00338 -3.14151 D4 0.00365 -0.00063 -0.00360 0.00000 -0.00360 0.00005 D5 0.00150 -0.00035 -0.00141 0.00000 -0.00141 0.00009 D6 -3.14019 -0.00033 -0.00127 0.00000 -0.00127 -3.14146 D7 -3.14094 -0.00012 -0.00059 0.00000 -0.00059 -3.14154 D8 0.00055 -0.00010 -0.00045 0.00000 -0.00045 0.00010 D9 0.00435 -0.00084 -0.00454 0.00000 -0.00453 -0.00018 D10 -3.13943 -0.00044 -0.00220 0.00000 -0.00220 3.14156 D11 3.13886 0.00042 0.00258 0.00000 0.00258 3.14144 D12 -0.00492 0.00082 0.00492 0.00000 0.00492 -0.00001 D13 0.21576 -0.00843 -0.23185 0.00000 -0.23188 -0.01611 D14 2.93489 0.00947 0.21551 0.00000 0.21554 -3.13276 D15 -2.91849 -0.00974 -0.23921 0.00000 -0.23924 3.12545 D16 -0.19936 0.00816 0.20814 0.00000 0.20817 0.00881 D17 -0.00239 0.00044 0.00257 0.00000 0.00257 0.00018 D18 3.14007 0.00029 0.00166 0.00000 0.00166 -3.14146 D19 3.14135 0.00004 0.00028 0.00000 0.00028 -3.14155 D20 0.00063 -0.00011 -0.00064 0.00000 -0.00064 -0.00001 D21 -0.04449 0.00158 0.04806 0.00000 0.04806 0.00357 D22 -3.08624 -0.00246 -0.05664 0.00000 -0.05664 3.14030 D23 3.09484 0.00200 0.05048 0.00000 0.05048 -3.13787 D24 0.05308 -0.00204 -0.05422 0.00000 -0.05422 -0.00114 D25 -0.00025 0.00005 0.00020 0.00000 0.00020 -0.00005 D26 -3.14125 -0.00012 -0.00048 0.00000 -0.00048 3.14146 D27 3.14040 0.00022 0.00120 0.00000 0.00120 -3.14159 D28 -0.00060 0.00005 0.00051 0.00000 0.00051 -0.00009 D29 0.00079 -0.00012 -0.00088 0.00000 -0.00088 -0.00009 D30 -3.14071 -0.00013 -0.00101 0.00000 -0.00101 3.14146 D31 -3.14136 0.00004 -0.00024 0.00000 -0.00024 3.14158 D32 0.00032 0.00002 -0.00038 0.00000 -0.00038 -0.00005 Item Value Threshold Converged? Maximum Force 0.017265 0.000450 NO RMS Force 0.004637 0.000300 NO Maximum Displacement 0.229873 0.001800 NO RMS Displacement 0.053043 0.001200 NO Predicted change in Energy=-9.589709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710251 1.290405 -0.002253 2 6 0 -0.237918 1.206821 -0.001589 3 6 0 0.513278 2.492051 -0.000250 4 6 0 -0.281899 3.734229 0.000057 5 6 0 -1.626247 3.726179 -0.000614 6 6 0 -2.362754 2.465815 -0.001750 7 1 0 -2.240847 0.339006 -0.003153 8 1 0 0.287199 4.663098 0.000908 9 1 0 -2.212036 4.643132 -0.000262 10 1 0 -3.449215 2.526156 -0.002121 11 6 0 1.851086 2.547582 0.000489 12 1 0 2.486527 1.671797 -0.003042 13 6 0 0.370865 0.014604 -0.002156 14 1 0 -0.163373 -0.925886 0.011455 15 1 0 1.445901 -0.116123 0.006212 16 1 0 2.414491 3.472189 0.000302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474704 0.000000 3 C 2.527458 1.488662 0.000000 4 C 2.830630 2.527791 1.474894 0.000000 5 C 2.437222 2.876564 2.469947 1.344372 0.000000 6 C 1.344376 2.469816 2.876152 2.436972 1.459781 7 H 1.089354 2.182849 3.495829 3.919824 3.442481 8 H 3.919805 3.495942 2.182787 1.089345 2.130515 9 H 3.390069 3.963001 3.471957 2.133432 1.088096 10 H 2.133325 3.471754 3.962641 3.389887 2.182492 11 C 3.776721 2.482254 1.338959 2.440851 3.671639 12 H 4.214073 2.763839 2.136945 3.452219 4.597325 13 C 2.441048 1.338656 2.481538 3.776469 4.214765 14 H 2.702770 2.134049 3.484291 4.661635 4.876664 15 H 3.455386 2.141376 2.769910 4.220254 4.919494 16 H 4.666228 3.488147 2.138990 2.709093 4.048712 6 7 8 9 10 6 C 0.000000 7 H 2.130300 0.000000 8 H 3.442428 5.008873 0.000000 9 H 2.182528 4.304224 2.499315 0.000000 10 H 1.088136 2.498756 4.304338 2.451980 0.000000 11 C 4.214633 4.649918 2.630807 4.571683 5.300345 12 H 4.913857 4.911659 3.712808 5.559256 5.996913 13 C 3.671663 2.631782 4.649248 5.300439 4.571751 14 H 4.042410 2.432296 5.607126 5.933896 4.765872 15 H 4.601339 3.714746 4.917680 6.002588 5.562722 16 H 4.882096 5.611508 2.437957 4.772406 5.939532 11 12 13 14 15 11 C 0.000000 12 H 1.082035 0.000000 13 C 2.933776 2.687437 0.000000 14 H 4.015364 3.710813 1.081719 0.000000 15 H 2.694353 2.068731 1.082988 1.801529 0.000000 16 H 1.082739 1.801836 4.016380 5.097899 3.716744 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 0.691812 1.415276 -0.000878 2 6 0 -0.621511 0.744505 -0.000923 3 6 0 -0.621537 -0.744157 -0.000034 4 6 0 0.691782 -1.415353 0.000576 5 6 0 1.848369 -0.730050 0.000558 6 6 0 1.848261 0.729731 -0.000136 7 1 0 0.669831 2.504409 -0.001457 8 1 0 0.669153 -2.504463 0.001089 9 1 0 2.816805 -1.226119 0.001134 10 1 0 2.816711 1.225861 0.000016 11 6 0 -1.748519 -1.467154 0.000051 12 1 0 -2.739048 -1.031681 -0.003730 13 6 0 -1.748696 1.466621 -0.001707 14 1 0 -1.762032 2.548168 0.012227 15 1 0 -2.742801 1.037023 0.006148 16 1 0 -1.768384 -2.549711 -0.000471 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2246366 2.3570579 1.3617130 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 186.7288935157 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000023 0.000021 -0.001790 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873970563013E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 0.001914775 -0.002460929 -0.000023011 2 6 -0.002292163 0.005779427 -0.000279638 3 6 -0.005848609 0.000097948 -0.000146869 4 6 0.003120791 -0.000558022 0.000068175 5 6 -0.002448334 -0.000780463 0.000004287 6 6 -0.000578316 0.002537198 0.000009170 7 1 -0.000772632 -0.000132532 -0.000011328 8 1 -0.000287074 0.000746356 -0.000005811 9 1 0.000032959 0.000407877 -0.000010616 10 1 -0.000333802 -0.000224742 -0.000002035 11 6 0.006814266 0.000689742 -0.000328756 12 1 -0.000269040 0.000676366 0.000140900 13 6 0.002911491 -0.006632042 0.001764776 14 1 0.000495506 0.000625448 -0.000725040 15 1 -0.001372670 0.000425079 -0.000563827 16 1 -0.001087146 -0.001196712 0.000109621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006814266 RMS 0.002126338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005895893 RMS 0.001095907 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 2 3 4 6 5 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01487 0.01552 Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.04419 0.11605 0.15683 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16310 0.21525 0.22000 0.24449 0.24985 Eigenvalues --- 0.25328 0.28211 0.28579 0.33434 0.33717 Eigenvalues --- 0.33721 0.33743 0.35681 0.37232 0.39138 Eigenvalues --- 0.42337 0.44793 0.46202 0.46452 0.46576 Eigenvalues --- 0.59629 0.61903 RFO step: Lambda=-2.35253689D-04 EMin= 2.36774906D-03 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.00615338 RMS(Int)= 0.00007085 Iteration 2 RMS(Cart)= 0.00007000 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78679 -0.00006 0.00000 -0.00417 -0.00417 2.78262 R2 2.54050 0.00222 0.00000 0.00441 0.00441 2.54491 R3 2.05858 0.00049 0.00000 0.00126 0.00126 2.05984 R4 2.81316 0.00053 0.00000 -0.00361 -0.00361 2.80956 R5 2.52969 0.00590 0.00000 0.01238 0.01238 2.54207 R6 2.78715 -0.00016 0.00000 -0.00433 -0.00433 2.78281 R7 2.53027 0.00546 0.00000 0.01105 0.01106 2.54132 R8 2.54049 0.00221 0.00000 0.00439 0.00439 2.54489 R9 2.05856 0.00049 0.00000 0.00125 0.00125 2.05981 R10 2.75859 -0.00044 0.00000 -0.00322 -0.00322 2.75537 R11 2.05620 0.00033 0.00000 0.00073 0.00073 2.05693 R12 2.05628 0.00032 0.00000 0.00071 0.00071 2.05699 R13 2.04475 -0.00071 0.00000 -0.00277 -0.00277 2.04198 R14 2.04608 -0.00159 -0.00001 -0.00648 -0.00648 2.03960 R15 2.04415 -0.00080 0.00000 -0.00299 -0.00299 2.04117 R16 2.04655 -0.00142 -0.00001 -0.00618 -0.00619 2.04036 A1 2.13428 -0.00023 0.00000 -0.00227 -0.00227 2.13201 A2 2.02282 0.00074 0.00000 0.00526 0.00526 2.02809 A3 2.12609 -0.00051 0.00000 -0.00299 -0.00299 2.12309 A4 2.04302 0.00025 0.00000 0.00200 0.00200 2.04502 A5 2.09962 -0.00066 0.00000 -0.00294 -0.00294 2.09668 A6 2.14054 0.00041 0.00000 0.00094 0.00094 2.14148 A7 2.04324 0.00025 0.00000 0.00200 0.00200 2.04524 A8 2.14121 0.00030 0.00000 0.00053 0.00053 2.14174 A9 2.09873 -0.00055 0.00000 -0.00253 -0.00253 2.09620 A10 2.13423 -0.00022 0.00000 -0.00228 -0.00228 2.13195 A11 2.02248 0.00076 0.00000 0.00541 0.00542 2.02790 A12 2.12647 -0.00055 0.00000 -0.00314 -0.00314 2.12334 A13 2.10562 -0.00001 0.00000 0.00034 0.00034 2.10596 A14 2.13330 -0.00025 0.00000 -0.00229 -0.00229 2.13101 A15 2.04426 0.00026 0.00000 0.00195 0.00195 2.04621 A16 2.10598 -0.00005 0.00000 0.00020 0.00020 2.10618 A17 2.13305 -0.00022 0.00000 -0.00220 -0.00220 2.13085 A18 2.04415 0.00028 0.00000 0.00199 0.00200 2.04615 A19 2.15698 0.00045 0.00000 0.00091 0.00090 2.15789 A20 2.15954 -0.00054 0.00000 -0.00504 -0.00504 2.15450 A21 1.96665 0.00009 0.00000 0.00412 0.00412 1.97077 A22 2.15283 0.00035 0.00000 0.00058 0.00049 2.15332 A23 2.16390 -0.00043 0.00000 -0.00373 -0.00382 2.16008 A24 1.96623 0.00009 0.00000 0.00364 0.00356 1.96979 D1 0.00005 -0.00004 0.00000 0.00046 0.00046 0.00051 D2 -3.14157 0.00002 0.00000 -0.00007 -0.00007 3.14155 D3 -3.14151 -0.00003 0.00000 0.00011 0.00011 -3.14141 D4 0.00005 0.00003 0.00000 -0.00043 -0.00043 -0.00037 D5 0.00009 0.00001 0.00000 -0.00033 -0.00033 -0.00024 D6 -3.14146 0.00001 0.00000 -0.00048 -0.00048 3.14125 D7 -3.14154 0.00001 0.00000 0.00004 0.00004 -3.14149 D8 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D9 -0.00018 0.00004 0.00000 -0.00027 -0.00027 -0.00045 D10 3.14156 0.00002 0.00000 -0.00034 -0.00034 3.14122 D11 3.14144 -0.00002 0.00000 0.00028 0.00028 -3.14147 D12 -0.00001 -0.00005 0.00000 0.00020 0.00020 0.00020 D13 -0.01611 0.00058 -0.00002 0.02950 0.02947 0.01336 D14 -3.13276 -0.00050 0.00002 0.00355 0.00357 -3.12919 D15 3.12545 0.00064 -0.00002 0.02893 0.02891 -3.12882 D16 0.00881 -0.00044 0.00002 0.00299 0.00301 0.01181 D17 0.00018 -0.00003 0.00000 -0.00004 -0.00004 0.00014 D18 -3.14146 -0.00001 0.00000 0.00007 0.00007 -3.14139 D19 -3.14155 0.00000 0.00000 0.00004 0.00003 -3.14152 D20 -0.00001 0.00001 0.00000 0.00014 0.00014 0.00013 D21 0.00357 -0.00010 0.00000 -0.00474 -0.00474 -0.00117 D22 3.14030 0.00011 -0.00001 -0.00812 -0.00813 3.13217 D23 -3.13787 -0.00013 0.00001 -0.00482 -0.00482 3.14049 D24 -0.00114 0.00008 -0.00001 -0.00820 -0.00821 -0.00935 D25 -0.00005 0.00000 0.00000 0.00019 0.00019 0.00014 D26 3.14146 0.00002 0.00000 0.00021 0.00021 -3.14152 D27 -3.14159 -0.00001 0.00000 0.00007 0.00007 -3.14152 D28 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D29 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00009 D30 3.14146 0.00001 0.00000 0.00014 0.00014 -3.14159 D31 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D32 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.005896 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.038460 0.001800 NO RMS Displacement 0.006141 0.001200 NO Predicted change in Energy=-1.179189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709445 1.289354 0.000687 2 6 0 -0.239160 1.208634 0.001091 3 6 0 0.511255 2.492112 0.000769 4 6 0 -0.280027 3.734056 -0.000511 5 6 0 -1.626698 3.725810 -0.001205 6 6 0 -2.362602 2.467068 -0.000531 7 1 0 -2.243599 0.339183 0.001113 8 1 0 0.286371 4.665349 -0.000930 9 1 0 -2.210718 4.644349 -0.002219 10 1 0 -3.449545 2.525482 -0.001147 11 6 0 1.854886 2.548408 0.001513 12 1 0 2.490592 1.674622 0.003447 13 6 0 0.371307 0.009921 0.002374 14 1 0 -0.162730 -0.928896 -0.008897 15 1 0 1.443417 -0.117476 0.013869 16 1 0 2.411499 3.473078 -0.007194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472500 0.000000 3 C 2.525498 1.486754 0.000000 4 C 2.831926 2.525753 1.472602 0.000000 5 C 2.437862 2.874273 2.468372 1.346696 0.000000 6 C 1.346709 2.468332 2.873967 2.437699 1.458077 7 H 1.090021 2.184885 3.496330 3.921834 3.442357 8 H 3.921815 3.496436 2.184843 1.090007 2.131330 9 H 3.392237 3.961210 3.470054 2.134526 1.088482 10 H 2.134470 3.469966 3.960941 3.392122 2.182558 11 C 3.780169 2.485965 1.344810 2.442052 3.675284 12 H 4.217672 2.769241 2.141511 3.452190 4.599943 13 C 2.442638 1.345208 2.486134 3.780665 4.218989 14 H 2.704266 2.138920 3.486782 4.664435 4.879504 15 H 3.452518 2.142381 2.771109 4.219569 4.919012 16 H 4.663785 3.486225 2.138524 2.704158 4.046103 6 7 8 9 10 6 C 0.000000 7 H 2.131211 0.000000 8 H 3.442310 5.011633 0.000000 9 H 2.182572 4.305293 2.497178 0.000000 10 H 1.088511 2.496841 4.305357 2.454443 0.000000 11 C 4.218273 4.655992 2.634708 4.574070 5.304481 12 H 4.917467 4.918940 3.715247 5.560722 6.000767 13 C 3.675845 2.635555 4.656204 5.305167 4.574600 14 H 4.046243 2.436830 5.612249 5.937622 4.768222 15 H 4.600636 3.715210 4.920812 6.002327 5.561162 16 H 4.878949 5.611711 2.436744 4.768311 5.937155 11 12 13 14 15 11 C 0.000000 12 H 1.080568 0.000000 13 C 2.940226 2.694921 0.000000 14 H 4.020265 3.717335 1.080139 0.000000 15 H 2.697480 2.075644 1.079714 1.799620 0.000000 16 H 1.079309 1.800225 4.019444 5.099415 3.718830 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 0.689939 1.416242 0.000262 2 6 0 -0.619691 0.743096 -0.000065 3 6 0 -0.618867 -0.743658 0.000169 4 6 0 0.691452 -1.415684 0.000123 5 6 0 1.849457 -0.728214 0.000043 6 6 0 1.848606 0.729862 0.000170 7 1 0 0.670873 2.506096 0.000266 8 1 0 0.673154 -2.505537 0.000098 9 1 0 2.817520 -1.225854 -0.000059 10 1 0 2.816144 1.228588 0.000094 11 6 0 -1.749972 -1.471060 0.000335 12 1 0 -2.740032 -1.038153 0.001364 13 6 0 -1.752126 1.469165 0.000096 14 1 0 -1.765548 2.549157 -0.011589 15 1 0 -2.741723 1.037469 0.011009 16 1 0 -1.763166 -2.550256 -0.007979 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2195037 2.3552272 1.3601869 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 186.6690943473 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000303 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873079550392E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.000288860 -0.000264798 -0.000313524 2 6 0.001508119 -0.001965774 0.000213540 3 6 0.001938946 -0.000216420 0.000327421 4 6 0.000060474 0.000345709 -0.000097034 5 6 0.000020620 0.000093958 -0.000004658 6 6 -0.000105907 -0.000061709 -0.000006530 7 1 -0.000300235 0.000125119 0.000023729 8 1 -0.000272170 0.000213482 0.000015489 9 1 0.000086935 0.000174041 0.000009106 10 1 -0.000101869 -0.000158300 0.000035017 11 6 -0.001155416 -0.000372157 -0.000577897 12 1 -0.000222588 0.000253957 0.000098156 13 6 -0.001156629 0.001217600 -0.000070682 14 1 0.000073871 0.000389584 0.000285591 15 1 0.000015823 0.000182759 -0.000242840 16 1 -0.000101114 0.000042948 0.000305117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965774 RMS 0.000577360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079226 RMS 0.000351910 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 DE= -8.91D-05 DEPred=-1.18D-04 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 7.1352D-01 1.5240D-01 Trust test= 7.56D-01 RLast= 5.08D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00291 0.01489 0.01553 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04106 0.11343 0.15363 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16025 Eigenvalues --- 0.16184 0.21999 0.22172 0.24450 0.24981 Eigenvalues --- 0.25443 0.28574 0.32707 0.33579 0.33718 Eigenvalues --- 0.33721 0.34239 0.35805 0.37232 0.40752 Eigenvalues --- 0.42341 0.45845 0.46451 0.46628 0.47767 Eigenvalues --- 0.59630 0.69908 RFO step: Lambda=-8.33086300D-05 EMin= 2.35093303D-03 Quartic linear search produced a step of -0.19379. Iteration 1 RMS(Cart)= 0.02148022 RMS(Int)= 0.00072318 Iteration 2 RMS(Cart)= 0.00070341 RMS(Int)= 0.00024543 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00024543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78262 0.00063 0.00081 -0.00102 -0.00021 2.78241 R2 2.54491 0.00004 -0.00085 0.00239 0.00154 2.54645 R3 2.05984 0.00004 -0.00024 0.00089 0.00065 2.06049 R4 2.80956 0.00035 0.00070 -0.00112 -0.00042 2.80914 R5 2.54207 -0.00208 -0.00240 0.00371 0.00131 2.54339 R6 2.78281 0.00064 0.00084 -0.00113 -0.00029 2.78253 R7 2.54132 -0.00148 -0.00214 0.00437 0.00223 2.54355 R8 2.54489 0.00005 -0.00085 0.00240 0.00155 2.54644 R9 2.05981 0.00004 -0.00024 0.00088 0.00063 2.06045 R10 2.75537 0.00029 0.00062 -0.00067 -0.00005 2.75532 R11 2.05693 0.00010 -0.00014 0.00047 0.00033 2.05726 R12 2.05699 0.00009 -0.00014 0.00044 0.00031 2.05729 R13 2.04198 -0.00034 0.00054 -0.00229 -0.00175 2.04023 R14 2.03960 -0.00002 0.00126 -0.00004 0.00122 2.04082 R15 2.04117 -0.00038 0.00058 -0.00250 -0.00192 2.03924 R16 2.04036 -0.00001 0.00120 0.00017 0.00137 2.04173 A1 2.13201 -0.00001 0.00044 -0.00099 -0.00055 2.13146 A2 2.02809 0.00034 -0.00102 0.00306 0.00204 2.03012 A3 2.12309 -0.00033 0.00058 -0.00207 -0.00149 2.12160 A4 2.04502 -0.00003 -0.00039 0.00098 0.00059 2.04561 A5 2.09668 -0.00011 0.00057 -0.00175 -0.00118 2.09550 A6 2.14148 0.00013 -0.00018 0.00078 0.00059 2.14208 A7 2.04524 -0.00010 -0.00039 0.00076 0.00037 2.04562 A8 2.14174 0.00011 -0.00010 0.00036 0.00026 2.14201 A9 2.09620 -0.00001 0.00049 -0.00113 -0.00063 2.09556 A10 2.13195 0.00001 0.00044 -0.00094 -0.00050 2.13145 A11 2.02790 0.00035 -0.00105 0.00324 0.00219 2.03009 A12 2.12334 -0.00036 0.00061 -0.00229 -0.00168 2.12165 A13 2.10596 0.00008 -0.00007 0.00020 0.00013 2.10609 A14 2.13101 -0.00021 0.00044 -0.00094 -0.00050 2.13051 A15 2.04621 0.00013 -0.00038 0.00074 0.00037 2.04658 A16 2.10618 0.00005 -0.00004 0.00000 -0.00004 2.10614 A17 2.13085 -0.00019 0.00043 -0.00082 -0.00039 2.13046 A18 2.04615 0.00014 -0.00039 0.00082 0.00043 2.04658 A19 2.15789 0.00003 -0.00017 0.00344 0.00207 2.15996 A20 2.15450 -0.00012 0.00098 -0.00271 -0.00293 2.15157 A21 1.97077 0.00009 -0.00080 -0.00013 -0.00213 1.96864 A22 2.15332 -0.00005 -0.00009 0.00280 0.00272 2.15604 A23 2.16008 -0.00016 0.00074 -0.00263 -0.00187 2.15820 A24 1.96979 0.00021 -0.00069 -0.00018 -0.00085 1.96894 D1 0.00051 -0.00003 -0.00009 -0.00098 -0.00107 -0.00056 D2 3.14155 -0.00001 0.00001 -0.00029 -0.00028 3.14126 D3 -3.14141 0.00000 -0.00002 0.00004 0.00002 -3.14139 D4 -0.00037 0.00002 0.00008 0.00072 0.00081 0.00043 D5 -0.00024 0.00002 0.00006 0.00061 0.00067 0.00043 D6 3.14125 0.00004 0.00009 0.00101 0.00110 -3.14083 D7 -3.14149 -0.00002 -0.00001 -0.00046 -0.00047 3.14122 D8 0.00000 0.00000 0.00002 -0.00006 -0.00004 -0.00004 D9 -0.00045 0.00002 0.00005 0.00072 0.00077 0.00032 D10 3.14122 0.00001 0.00007 0.00031 0.00038 -3.14159 D11 -3.14147 0.00000 -0.00005 0.00001 -0.00004 -3.14151 D12 0.00020 -0.00001 -0.00004 -0.00039 -0.00043 -0.00024 D13 0.01336 -0.00025 -0.00571 -0.05541 -0.06113 -0.04777 D14 -3.12919 -0.00022 -0.00069 -0.05694 -0.05763 3.09636 D15 -3.12882 -0.00023 -0.00560 -0.05469 -0.06029 3.09407 D16 0.01181 -0.00020 -0.00058 -0.05622 -0.05680 -0.04498 D17 0.00014 0.00000 0.00001 -0.00012 -0.00011 0.00003 D18 -3.14139 -0.00002 -0.00001 -0.00055 -0.00057 3.14123 D19 -3.14152 0.00001 -0.00001 0.00027 0.00027 -3.14125 D20 0.00013 -0.00001 -0.00003 -0.00016 -0.00019 -0.00005 D21 -0.00117 -0.00008 0.00092 -0.02658 -0.02562 -0.02680 D22 3.13217 0.00026 0.00158 0.07062 0.07215 -3.07886 D23 3.14049 -0.00009 0.00093 -0.02700 -0.02603 3.11447 D24 -0.00935 0.00026 0.00159 0.07020 0.07175 0.06241 D25 0.00014 -0.00001 -0.00004 -0.00028 -0.00032 -0.00018 D26 -3.14152 -0.00002 -0.00004 -0.00044 -0.00048 3.14118 D27 -3.14152 0.00001 -0.00001 0.00017 0.00016 -3.14136 D28 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 D29 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00005 D30 -3.14159 -0.00001 -0.00003 -0.00034 -0.00036 3.14123 D31 3.14156 0.00001 0.00000 0.00020 0.00020 -3.14142 D32 0.00006 -0.00001 -0.00002 -0.00019 -0.00021 -0.00014 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.114231 0.001800 NO RMS Displacement 0.021474 0.001200 NO Predicted change in Energy=-4.683195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709656 1.288810 -0.000089 2 6 0 -0.239463 1.208554 -0.003781 3 6 0 0.511186 2.491629 -0.008210 4 6 0 -0.279212 3.733958 -0.008109 5 6 0 -1.626699 3.725904 -0.004163 6 6 0 -2.362930 2.467390 -0.000007 7 1 0 -2.245609 0.339267 0.003335 8 1 0 0.285922 4.666407 -0.011030 9 1 0 -2.210222 4.644965 -0.003715 10 1 0 -3.450038 2.525647 0.003424 11 6 0 1.855992 2.547955 -0.011839 12 1 0 2.492997 1.676594 0.012216 13 6 0 0.370279 0.008692 -0.003340 14 1 0 -0.160557 -0.929715 0.042579 15 1 0 1.442372 -0.118178 -0.046579 16 1 0 2.410443 3.473175 0.041537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472387 0.000000 3 C 2.525664 1.486531 0.000000 4 C 2.832840 2.525721 1.472450 0.000000 5 C 2.438509 2.874279 2.468604 1.347518 0.000000 6 C 1.347522 2.468561 2.874230 2.438472 1.458051 7 H 1.090362 2.186398 3.497530 3.923108 3.442734 8 H 3.923087 3.497546 2.186415 1.090342 2.131364 9 H 3.393280 3.961416 3.470294 2.135124 1.088656 10 H 2.135113 3.470242 3.961387 3.393271 2.182943 11 C 3.781458 2.486964 1.345990 2.442481 3.676515 12 H 4.220524 2.772301 2.142959 3.452289 4.601287 13 C 2.442303 1.345903 2.486937 3.781464 4.219668 14 H 2.706175 2.140226 3.487035 4.665457 4.881244 15 H 3.452109 2.142572 2.771222 4.219512 4.919143 16 H 4.663518 3.486053 2.138477 2.702723 4.045303 6 7 8 9 10 6 C 0.000000 7 H 2.131356 0.000000 8 H 3.442704 5.013282 0.000000 9 H 2.182926 4.305848 2.496247 0.000000 10 H 1.088673 2.496178 4.305863 2.455342 0.000000 11 C 4.219708 4.658504 2.636847 4.575108 5.306099 12 H 4.919912 4.923709 3.716276 5.561632 6.003385 13 C 3.676362 2.636702 4.658485 5.306036 4.574924 14 H 4.048775 2.441168 5.614160 5.939724 4.770927 15 H 4.600832 3.716578 4.922488 6.002567 5.561293 16 H 4.878363 5.612634 2.437243 4.767146 5.936708 11 12 13 14 15 11 C 0.000000 12 H 1.079641 0.000000 13 C 2.941984 2.699643 0.000000 14 H 4.020400 3.719558 1.079121 0.000000 15 H 2.698250 2.080499 1.080439 1.798867 0.000000 16 H 1.079953 1.798716 4.020812 5.098577 3.720584 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 0.690088 1.416565 0.000525 2 6 0 -0.619292 0.743183 -0.001305 3 6 0 -0.619012 -0.743347 -0.003081 4 6 0 0.690676 -1.416273 -0.002438 5 6 0 1.849547 -0.728657 -0.000303 6 6 0 1.849230 0.729393 0.001251 7 1 0 0.672994 2.506793 0.002012 8 1 0 0.673951 -2.506486 -0.003405 9 1 0 2.817400 -1.227087 0.000548 10 1 0 2.816878 1.228253 0.003305 11 6 0 -1.751184 -1.471269 -0.004841 12 1 0 -2.741087 -1.040977 0.018944 13 6 0 -1.751614 1.470713 -0.001593 14 1 0 -1.767477 2.548820 0.042409 15 1 0 -2.740982 1.038582 -0.043563 16 1 0 -1.762313 -2.549747 0.050466 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172532 2.3544940 1.3595902 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 186.6393236891 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000123 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.875654563958E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000877122 0.000615854 0.001092604 2 6 0.001590026 -0.002909383 -0.000809209 3 6 0.003318088 -0.000159491 -0.001916156 4 6 -0.000936899 0.000418772 0.000087661 5 6 0.000790980 0.000019586 0.000058457 6 6 0.000348065 -0.000702340 0.000002149 7 1 -0.000040303 0.000247342 -0.000089411 8 1 -0.000237412 -0.000076073 -0.000084675 9 1 0.000142106 0.000057761 -0.000019797 10 1 0.000027659 -0.000149791 -0.000120925 11 6 -0.002622868 0.000164045 0.006285467 12 1 -0.000154619 -0.000156256 -0.001903455 13 6 -0.000627591 0.002332169 0.000135384 14 1 -0.000323546 0.000134687 -0.001002679 15 1 -0.000241095 0.000225935 0.000888793 16 1 -0.000155468 -0.000062816 -0.002604207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006285467 RMS 0.001414042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940719 RMS 0.000725249 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 DE= 2.58D-04 DEPred=-4.68D-05 R=-5.50D+00 Trust test=-5.50D+00 RLast= 1.60D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.01484 0.01548 0.02131 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.03107 0.04430 0.05436 0.14911 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16042 Eigenvalues --- 0.16157 0.21996 0.22137 0.24447 0.24939 Eigenvalues --- 0.25407 0.28255 0.29163 0.33274 0.33717 Eigenvalues --- 0.33721 0.33827 0.35027 0.37232 0.39730 Eigenvalues --- 0.42343 0.45506 0.46451 0.46684 0.47635 Eigenvalues --- 0.59626 0.64219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.26105236D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.13303 0.86697 Iteration 1 RMS(Cart)= 0.01451028 RMS(Int)= 0.00045644 Iteration 2 RMS(Cart)= 0.00045342 RMS(Int)= 0.00012767 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78241 0.00048 0.00018 0.00183 0.00201 2.78442 R2 2.54645 -0.00088 -0.00133 -0.00016 -0.00149 2.54496 R3 2.06049 -0.00020 -0.00056 -0.00007 -0.00063 2.05985 R4 2.80914 0.00013 0.00036 0.00180 0.00216 2.81130 R5 2.54339 -0.00294 -0.00114 -0.00412 -0.00526 2.53813 R6 2.78253 0.00044 0.00025 0.00186 0.00210 2.78463 R7 2.54355 -0.00294 -0.00193 -0.00287 -0.00480 2.53875 R8 2.54644 -0.00087 -0.00135 -0.00015 -0.00150 2.54494 R9 2.06045 -0.00019 -0.00055 -0.00005 -0.00060 2.05985 R10 2.75532 0.00012 0.00004 0.00004 0.00008 2.75539 R11 2.05726 -0.00003 -0.00028 0.00039 0.00011 2.05737 R12 2.05729 -0.00004 -0.00027 0.00038 0.00012 2.05741 R13 2.04023 -0.00001 0.00152 0.00004 0.00156 2.04179 R14 2.04082 -0.00026 -0.00106 -0.00285 -0.00391 2.03691 R15 2.03924 0.00000 0.00167 -0.00002 0.00165 2.04089 R16 2.04173 -0.00030 -0.00119 -0.00288 -0.00407 2.03766 A1 2.13146 0.00006 0.00047 0.00031 0.00078 2.13224 A2 2.03012 0.00013 -0.00177 0.00230 0.00053 2.03066 A3 2.12160 -0.00019 0.00129 -0.00261 -0.00131 2.12029 A4 2.04561 -0.00017 -0.00051 -0.00045 -0.00096 2.04465 A5 2.09550 0.00013 0.00102 -0.00033 0.00070 2.09619 A6 2.14208 0.00004 -0.00051 0.00078 0.00027 2.14234 A7 2.04562 -0.00018 -0.00032 -0.00063 -0.00095 2.04467 A8 2.14201 0.00006 -0.00023 0.00088 0.00065 2.14265 A9 2.09556 0.00012 0.00055 -0.00025 0.00030 2.09587 A10 2.13145 0.00007 0.00044 0.00035 0.00078 2.13223 A11 2.03009 0.00013 -0.00190 0.00233 0.00043 2.03052 A12 2.12165 -0.00020 0.00146 -0.00267 -0.00121 2.12044 A13 2.10609 0.00012 -0.00011 0.00025 0.00014 2.10623 A14 2.13051 -0.00021 0.00043 -0.00172 -0.00128 2.12923 A15 2.04658 0.00010 -0.00032 0.00147 0.00115 2.04773 A16 2.10614 0.00010 0.00003 0.00017 0.00021 2.10635 A17 2.13046 -0.00020 0.00034 -0.00167 -0.00133 2.12913 A18 2.04658 0.00010 -0.00037 0.00149 0.00112 2.04770 A19 2.15996 -0.00016 -0.00179 -0.00132 -0.00374 2.15622 A20 2.15157 0.00020 0.00254 0.00053 0.00245 2.15401 A21 1.96864 0.00022 0.00185 0.00284 0.00406 1.97270 A22 2.15604 -0.00032 -0.00236 -0.00260 -0.00498 2.15107 A23 2.15820 -0.00002 0.00162 -0.00027 0.00134 2.15954 A24 1.96894 0.00033 0.00074 0.00289 0.00362 1.97256 D1 -0.00056 0.00013 0.00093 -0.00057 0.00036 -0.00020 D2 3.14126 0.00008 0.00024 0.00007 0.00032 3.14158 D3 -3.14139 -0.00001 -0.00001 -0.00003 -0.00004 -3.14143 D4 0.00043 -0.00006 -0.00070 0.00061 -0.00009 0.00035 D5 0.00043 -0.00006 -0.00058 0.00052 -0.00007 0.00036 D6 -3.14083 -0.00013 -0.00096 0.00063 -0.00033 -3.14116 D7 3.14122 0.00009 0.00041 -0.00005 0.00036 3.14158 D8 -0.00004 0.00001 0.00003 0.00006 0.00010 0.00005 D9 0.00032 -0.00014 -0.00067 0.00015 -0.00052 -0.00020 D10 -3.14159 0.00004 -0.00033 0.00066 0.00034 -3.14125 D11 -3.14151 -0.00009 0.00004 -0.00052 -0.00048 3.14120 D12 -0.00024 0.00009 0.00038 0.00000 0.00038 0.00014 D13 -0.04777 0.00089 0.05299 -0.02557 0.02742 -0.02035 D14 3.09636 0.00078 0.04997 -0.03217 0.01779 3.11416 D15 3.09407 0.00083 0.05227 -0.02489 0.02738 3.12145 D16 -0.04498 0.00072 0.04924 -0.03149 0.01775 -0.02723 D17 0.00003 0.00009 0.00010 0.00033 0.00043 0.00046 D18 3.14123 0.00013 0.00049 0.00004 0.00054 -3.14142 D19 -3.14125 -0.00008 -0.00023 -0.00017 -0.00040 3.14153 D20 -0.00005 -0.00004 0.00016 -0.00046 -0.00030 -0.00035 D21 -0.02680 0.00152 0.02222 0.02690 0.04911 0.02231 D22 -3.07886 -0.00230 -0.06256 -0.00356 -0.06611 3.13821 D23 3.11447 0.00170 0.02256 0.02743 0.04999 -3.11873 D24 0.06241 -0.00212 -0.06221 -0.00303 -0.06523 -0.00283 D25 -0.00018 -0.00001 0.00028 -0.00041 -0.00014 -0.00032 D26 3.14118 0.00003 0.00042 -0.00036 0.00006 3.14124 D27 -3.14136 -0.00006 -0.00014 -0.00011 -0.00025 3.14158 D28 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 D29 -0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00011 D30 3.14123 0.00007 0.00032 -0.00012 0.00019 3.14142 D31 -3.14142 -0.00004 -0.00018 -0.00006 -0.00024 3.14152 D32 -0.00014 0.00003 0.00018 -0.00017 0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.068471 0.001800 NO RMS Displacement 0.014510 0.001200 NO Predicted change in Energy=-2.840103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708620 1.288540 -0.001270 2 6 0 -0.237414 1.207340 0.002789 3 6 0 0.513361 2.491674 0.004111 4 6 0 -0.279253 3.733907 0.000985 5 6 0 -1.625945 3.725151 -0.002394 6 6 0 -2.361716 2.466314 -0.003492 7 1 0 -2.245494 0.339897 -0.002043 8 1 0 0.284099 4.667065 0.001829 9 1 0 -2.208796 4.644704 -0.004373 10 1 0 -3.448975 2.522935 -0.006093 11 6 0 1.855571 2.549244 0.007358 12 1 0 2.490663 1.675324 -0.010841 13 6 0 0.371172 0.010012 0.004907 14 1 0 -0.165590 -0.926990 0.022165 15 1 0 1.441659 -0.117617 -0.016712 16 1 0 2.410084 3.473554 0.005304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473450 0.000000 3 C 2.526808 1.487676 0.000000 4 C 2.832475 2.526914 1.473563 0.000000 5 C 2.438014 2.875312 2.469441 1.346725 0.000000 6 C 1.346734 2.469355 2.875199 2.437923 1.458092 7 H 1.090027 2.187433 3.498780 3.922425 3.441481 8 H 3.922419 3.498811 2.187440 1.090023 2.129669 9 H 3.393232 3.962559 3.470699 2.133710 1.088713 10 H 2.133680 3.470589 3.962472 3.393175 2.183752 11 C 3.780596 2.486225 1.343448 2.441504 3.674753 12 H 4.217069 2.767960 2.139247 3.451136 4.598731 13 C 2.441353 1.343121 2.485732 3.780272 4.217913 14 H 2.700012 2.135626 3.485479 4.662331 4.876029 15 H 3.449894 2.138966 2.769580 4.218541 4.917039 16 H 4.662408 3.484965 2.135802 2.701913 4.043871 6 7 8 9 10 6 C 0.000000 7 H 2.129591 0.000000 8 H 3.441464 5.012309 0.000000 9 H 2.183752 4.304965 2.493003 0.000000 10 H 1.088735 2.492797 4.305020 2.457631 0.000000 11 C 4.218116 4.658330 2.637181 4.572764 5.304628 12 H 4.916432 4.920836 3.717473 5.558973 5.999814 13 C 3.674530 2.637388 4.657868 5.304403 4.572573 14 H 4.042046 2.435485 5.612137 5.934574 4.762709 15 H 4.598101 3.715458 4.922751 6.000473 5.557960 16 H 4.876955 5.611976 2.438092 4.765054 5.935687 11 12 13 14 15 11 C 0.000000 12 H 1.080467 0.000000 13 C 2.941282 2.695506 0.000000 14 H 4.021133 3.718710 1.079993 0.000000 15 H 2.698898 2.077278 1.078285 1.799956 0.000000 16 H 1.077886 1.800107 4.019115 5.098938 3.719522 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 0.690440 1.416193 -0.000847 2 6 0 -0.620654 0.743820 0.000699 3 6 0 -0.620644 -0.743855 0.001601 4 6 0 0.690551 -1.416281 0.000609 5 6 0 1.848752 -0.729086 -0.000523 6 6 0 1.848656 0.729006 -0.001210 7 1 0 0.675179 2.506113 -0.001339 8 1 0 0.675138 -2.506195 0.001118 9 1 0 2.816007 -1.228800 -0.000930 10 1 0 2.815877 1.228831 -0.001956 11 6 0 -1.750340 -1.470930 0.002641 12 1 0 -2.739631 -1.036971 -0.017189 13 6 0 -1.750312 1.470351 0.001020 14 1 0 -1.759827 2.550160 0.018566 15 1 0 -2.738847 1.040300 -0.022472 16 1 0 -1.762583 -2.548744 0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177462 2.3562842 1.3602325 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 186.6763827403 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000155 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873342599678E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 -0.000001101 0.000018221 0.000568992 2 6 -0.000198709 0.000772262 -0.000013889 3 6 -0.000415166 0.000096070 -0.000204069 4 6 0.000042689 -0.000072624 0.000374302 5 6 0.000011906 0.000058984 0.000013979 6 6 -0.000067883 -0.000038772 0.000004898 7 1 0.000014334 -0.000012754 -0.000028826 8 1 0.000010978 -0.000003648 -0.000018785 9 1 -0.000011978 -0.000015518 -0.000038996 10 1 0.000013295 0.000020646 -0.000059672 11 6 -0.000184294 -0.000934356 -0.001802094 12 1 0.000048517 0.000208279 0.000872813 13 6 -0.000726757 -0.000589968 -0.000512392 14 1 0.000204145 0.000019871 -0.000326641 15 1 0.000806924 -0.000148265 0.000689262 16 1 0.000453098 0.000621571 0.000481119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802094 RMS 0.000446496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804818 RMS 0.000249342 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 DE= -2.31D-04 DEPred=-2.84D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 3.5676D-01 3.7790D-01 Trust test= 8.14D-01 RLast= 1.26D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00237 0.01426 0.01490 0.01623 0.02087 Eigenvalues --- 0.02151 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02162 0.02373 0.04290 0.11175 0.11557 Eigenvalues --- 0.15995 0.16000 0.16000 0.16001 0.16025 Eigenvalues --- 0.16136 0.21981 0.22046 0.24435 0.24919 Eigenvalues --- 0.25225 0.28643 0.31168 0.33580 0.33718 Eigenvalues --- 0.33721 0.34015 0.36586 0.37231 0.39706 Eigenvalues --- 0.42344 0.45591 0.46453 0.46741 0.46975 Eigenvalues --- 0.59624 0.72701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.71545577D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28458 0.09736 0.61805 Iteration 1 RMS(Cart)= 0.00765568 RMS(Int)= 0.00008488 Iteration 2 RMS(Cart)= 0.00008636 RMS(Int)= 0.00001845 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78442 0.00002 -0.00131 0.00140 0.00009 2.78451 R2 2.54496 0.00002 0.00012 0.00008 0.00020 2.54516 R3 2.05985 0.00000 0.00005 0.00009 0.00014 2.06000 R4 2.81130 -0.00010 -0.00129 0.00107 -0.00022 2.81108 R5 2.53813 0.00077 0.00295 -0.00277 0.00018 2.53831 R6 2.78463 -0.00007 -0.00133 0.00136 0.00004 2.78467 R7 2.53875 0.00031 0.00206 -0.00180 0.00026 2.53900 R8 2.54494 0.00003 0.00011 0.00010 0.00021 2.54515 R9 2.05985 0.00000 0.00004 0.00010 0.00014 2.05998 R10 2.75539 0.00004 -0.00003 0.00045 0.00043 2.75582 R11 2.05737 -0.00001 -0.00028 0.00027 -0.00001 2.05736 R12 2.05741 -0.00001 -0.00027 0.00026 -0.00002 2.05739 R13 2.04179 -0.00015 -0.00003 -0.00051 -0.00054 2.04125 R14 2.03691 0.00077 0.00204 0.00009 0.00213 2.03904 R15 2.04089 -0.00012 0.00001 -0.00056 -0.00055 2.04034 R16 2.03766 0.00080 0.00207 0.00011 0.00218 2.03984 A1 2.13224 0.00000 -0.00022 0.00019 -0.00003 2.13221 A2 2.03066 -0.00002 -0.00164 0.00147 -0.00018 2.03048 A3 2.12029 0.00002 0.00186 -0.00166 0.00020 2.12049 A4 2.04465 0.00000 0.00032 -0.00020 0.00012 2.04477 A5 2.09619 0.00002 0.00023 -0.00024 -0.00001 2.09618 A6 2.14234 -0.00003 -0.00056 0.00045 -0.00011 2.14223 A7 2.04467 0.00003 0.00045 -0.00038 0.00007 2.04474 A8 2.14265 -0.00007 -0.00063 0.00037 -0.00026 2.14240 A9 2.09587 0.00004 0.00018 0.00001 0.00019 2.09605 A10 2.13223 0.00001 -0.00025 0.00023 -0.00002 2.13221 A11 2.03052 -0.00001 -0.00166 0.00154 -0.00012 2.03040 A12 2.12044 0.00001 0.00191 -0.00178 0.00013 2.12057 A13 2.10623 -0.00001 -0.00018 0.00013 -0.00004 2.10619 A14 2.12923 0.00003 0.00123 -0.00085 0.00038 2.12961 A15 2.04773 -0.00001 -0.00105 0.00072 -0.00033 2.04739 A16 2.10635 -0.00003 -0.00013 0.00002 -0.00011 2.10625 A17 2.12913 0.00004 0.00119 -0.00077 0.00042 2.12955 A18 2.04770 -0.00001 -0.00107 0.00076 -0.00031 2.04739 A19 2.15622 0.00020 0.00139 0.00042 0.00190 2.15812 A20 2.15401 -0.00001 0.00006 -0.00026 -0.00010 2.15391 A21 1.97270 -0.00016 -0.00159 -0.00005 -0.00155 1.97115 A22 2.15107 0.00019 0.00188 0.00002 0.00190 2.15296 A23 2.15954 -0.00003 0.00020 -0.00054 -0.00034 2.15921 A24 1.97256 -0.00016 -0.00206 0.00050 -0.00155 1.97100 D1 -0.00020 0.00004 0.00040 -0.00027 0.00014 -0.00006 D2 3.14158 0.00001 -0.00005 0.00019 0.00014 -3.14146 D3 -3.14143 -0.00002 0.00002 -0.00021 -0.00018 3.14157 D4 0.00035 -0.00005 -0.00044 0.00026 -0.00018 0.00017 D5 0.00036 -0.00006 -0.00037 0.00004 -0.00032 0.00004 D6 -3.14116 -0.00007 -0.00045 0.00007 -0.00038 -3.14154 D7 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D8 0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00001 D9 -0.00020 0.00003 -0.00010 0.00034 0.00024 0.00004 D10 -3.14125 -0.00008 -0.00047 0.00007 -0.00040 3.14153 D11 3.14120 0.00006 0.00037 -0.00014 0.00023 3.14143 D12 0.00014 -0.00005 0.00000 -0.00041 -0.00041 -0.00026 D13 -0.02035 0.00029 0.01816 0.00639 0.02456 0.00421 D14 3.11416 0.00061 0.02289 0.00306 0.02595 3.14011 D15 3.12145 0.00026 0.01768 0.00688 0.02456 -3.13718 D16 -0.02723 0.00058 0.02241 0.00355 0.02596 -0.00127 D17 0.00046 -0.00007 -0.00024 -0.00021 -0.00045 0.00001 D18 -3.14142 -0.00002 -0.00003 -0.00010 -0.00013 -3.14155 D19 3.14153 0.00003 0.00013 0.00005 0.00017 -3.14148 D20 -0.00035 0.00008 0.00033 0.00016 0.00049 0.00014 D21 0.02231 -0.00069 -0.01929 -0.00297 -0.02227 0.00005 D22 3.13821 0.00047 0.00270 0.00263 0.00533 -3.13964 D23 -3.11873 -0.00079 -0.01968 -0.00325 -0.02293 3.14153 D24 -0.00283 0.00036 0.00232 0.00235 0.00467 0.00184 D25 -0.00032 0.00006 0.00029 -0.00001 0.00028 -0.00004 D26 3.14124 0.00007 0.00026 0.00013 0.00039 -3.14155 D27 3.14158 0.00000 0.00008 -0.00013 -0.00005 3.14152 D28 -0.00005 0.00001 0.00004 0.00002 0.00006 0.00001 D29 -0.00011 0.00001 0.00001 0.00011 0.00012 0.00001 D30 3.14142 0.00002 0.00009 0.00008 0.00017 3.14159 D31 3.14152 0.00000 0.00005 -0.00004 0.00001 3.14153 D32 -0.00014 0.00001 0.00012 -0.00006 0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.042283 0.001800 NO RMS Displacement 0.007655 0.001200 NO Predicted change in Energy=-4.379671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709153 1.288619 0.000806 2 6 0 -0.237895 1.207369 0.001453 3 6 0 0.513018 2.491488 0.000218 4 6 0 -0.279334 3.733913 -0.001493 5 6 0 -1.626143 3.725436 -0.001932 6 6 0 -2.362235 2.466523 -0.000756 7 1 0 -2.245928 0.339832 0.001700 8 1 0 0.284374 4.666940 -0.002423 9 1 0 -2.209150 4.644887 -0.003233 10 1 0 -3.449461 2.523660 -0.001182 11 6 0 1.855390 2.548516 0.000725 12 1 0 2.491582 1.675563 0.002016 13 6 0 0.370686 0.009934 0.002867 14 1 0 -0.164298 -0.927901 -0.000211 15 1 0 1.442593 -0.117355 0.002076 16 1 0 2.410759 3.473630 0.001599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473499 0.000000 3 C 2.526843 1.487559 0.000000 4 C 2.832640 2.526885 1.473582 0.000000 5 C 2.438232 2.875396 2.469542 1.346835 0.000000 6 C 1.346840 2.469472 2.875361 2.438186 1.458319 7 H 1.090103 2.187422 3.498772 3.922663 3.441868 8 H 3.922653 3.498772 2.187436 1.090095 2.129907 9 H 3.393309 3.962624 3.470927 2.134025 1.088710 10 H 2.134011 3.470847 3.962609 3.393290 2.183748 11 C 3.780649 2.486065 1.343583 2.441765 3.675081 12 H 4.218519 2.769342 2.140200 3.451781 4.599745 13 C 2.441469 1.343215 2.485634 3.780286 4.218092 14 H 2.701765 2.136539 3.485825 4.663233 4.877554 15 H 3.451125 2.139845 2.769508 4.218685 4.917743 16 H 4.663470 3.485873 2.136827 2.702658 4.044749 6 7 8 9 10 6 C 0.000000 7 H 2.129870 0.000000 8 H 3.441856 5.012614 0.000000 9 H 2.183737 4.305214 2.493621 0.000000 10 H 1.088726 2.493512 4.305249 2.457230 0.000000 11 C 4.218422 4.658229 2.637389 4.573321 5.304909 12 H 4.917842 4.922213 3.717543 5.560017 6.001273 13 C 3.674739 2.637330 4.657809 5.304562 4.573003 14 H 4.043889 2.437280 5.612803 5.936109 4.765036 15 H 4.599255 3.716747 4.922496 6.001183 5.559421 16 H 4.878088 5.612970 2.438343 4.766070 5.936719 11 12 13 14 15 11 C 0.000000 12 H 1.080180 0.000000 13 C 2.940876 2.696761 0.000000 14 H 4.020524 3.719103 1.079700 0.000000 15 H 2.697642 2.077241 1.079438 1.799747 0.000000 16 H 1.079015 1.799883 4.019838 5.099451 3.719210 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 0.690780 1.416216 0.000296 2 6 0 -0.620399 0.743901 0.000281 3 6 0 -0.620661 -0.743658 -0.000043 4 6 0 0.690381 -1.416424 -0.000270 5 6 0 1.848840 -0.729447 -0.000181 6 6 0 1.849027 0.728872 0.000102 7 1 0 0.675394 2.506210 0.000510 8 1 0 0.674563 -2.506404 -0.000545 9 1 0 2.816162 -1.229025 -0.000385 10 1 0 2.816493 1.228205 0.000161 11 6 0 -1.750790 -1.470312 -0.000015 12 1 0 -2.740563 -1.037717 0.000201 13 6 0 -1.750084 1.470564 0.000327 14 1 0 -1.761486 2.550197 -0.003421 15 1 0 -2.739725 1.039524 -0.001010 16 1 0 -1.763403 -2.549252 0.001509 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178452 2.3557329 1.3600571 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 186.6655359360 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872919574895E-01 A.U. after 12 cycles NFock= 11 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 -0.000052461 0.000111683 0.000002625 2 6 -0.000207753 0.000491690 0.000015092 3 6 -0.000120627 0.000108176 0.000047332 4 6 -0.000059364 -0.000066328 0.000004037 5 6 0.000082419 -0.000094116 -0.000005603 6 6 0.000105455 -0.000026853 0.000002565 7 1 0.000019916 0.000040647 0.000001442 8 1 -0.000028278 -0.000034389 0.000002024 9 1 0.000027631 -0.000012135 0.000001673 10 1 0.000029966 -0.000015821 -0.000000809 11 6 -0.000072021 -0.000308383 0.000127669 12 1 -0.000031955 0.000078193 -0.000025647 13 6 -0.000104113 -0.000472787 -0.000392509 14 1 0.000047333 0.000027856 0.000179900 15 1 0.000261697 -0.000026419 0.000113280 16 1 0.000102156 0.000198985 -0.000073070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491690 RMS 0.000148325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512933 RMS 0.000088844 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 11 DE= -4.23D-05 DEPred=-4.38D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 6.0000D-01 1.8125D-01 Trust test= 9.66D-01 RLast= 6.04D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00240 0.01473 0.01495 0.01738 0.02151 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02278 0.04210 0.04419 0.11016 0.11807 Eigenvalues --- 0.15993 0.16000 0.16000 0.16022 0.16030 Eigenvalues --- 0.16103 0.21997 0.22169 0.24449 0.24932 Eigenvalues --- 0.25319 0.29133 0.32547 0.33604 0.33717 Eigenvalues --- 0.33721 0.34277 0.35357 0.37235 0.39505 Eigenvalues --- 0.42340 0.45540 0.46444 0.46821 0.49549 Eigenvalues --- 0.59619 0.76057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.14218792D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74126 0.06378 0.02447 0.17049 Iteration 1 RMS(Cart)= 0.00207748 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78451 -0.00005 -0.00038 0.00028 -0.00010 2.78441 R2 2.54516 -0.00016 -0.00002 -0.00020 -0.00022 2.54493 R3 2.06000 -0.00005 -0.00002 -0.00004 -0.00006 2.05994 R4 2.81108 -0.00006 -0.00029 0.00011 -0.00018 2.81090 R5 2.53831 0.00051 0.00076 0.00013 0.00089 2.53920 R6 2.78467 -0.00013 -0.00037 0.00013 -0.00024 2.78443 R7 2.53900 0.00000 0.00049 -0.00078 -0.00029 2.53871 R8 2.54515 -0.00016 -0.00003 -0.00020 -0.00022 2.54493 R9 2.05998 -0.00004 -0.00003 -0.00003 -0.00006 2.05992 R10 2.75582 -0.00011 -0.00012 0.00000 -0.00012 2.75571 R11 2.05736 -0.00003 -0.00008 0.00002 -0.00005 2.05731 R12 2.05739 -0.00003 -0.00007 0.00000 -0.00007 2.05733 R13 2.04125 -0.00008 0.00013 -0.00048 -0.00034 2.04090 R14 2.03904 0.00022 0.00000 0.00067 0.00067 2.03971 R15 2.04034 -0.00005 0.00015 -0.00045 -0.00030 2.04004 R16 2.03984 0.00026 0.00000 0.00073 0.00073 2.04057 A1 2.13221 0.00000 -0.00005 0.00003 -0.00002 2.13219 A2 2.03048 0.00000 -0.00041 0.00048 0.00007 2.03055 A3 2.12049 0.00000 0.00046 -0.00051 -0.00005 2.12044 A4 2.04477 -0.00004 0.00006 -0.00008 -0.00003 2.04474 A5 2.09618 0.00001 0.00007 -0.00010 -0.00003 2.09615 A6 2.14223 0.00002 -0.00012 0.00018 0.00006 2.14229 A7 2.04474 0.00000 0.00010 -0.00005 0.00005 2.04479 A8 2.14240 -0.00001 -0.00010 0.00005 -0.00006 2.14234 A9 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A10 2.13221 0.00000 -0.00006 0.00003 -0.00003 2.13218 A11 2.03040 0.00000 -0.00043 0.00054 0.00011 2.03051 A12 2.12057 -0.00001 0.00049 -0.00057 -0.00008 2.12049 A13 2.10619 0.00002 -0.00004 0.00007 0.00004 2.10622 A14 2.12961 -0.00003 0.00024 -0.00030 -0.00006 2.12954 A15 2.04739 0.00001 -0.00020 0.00023 0.00003 2.04742 A16 2.10625 0.00001 -0.00001 0.00000 0.00000 2.10624 A17 2.12955 -0.00002 0.00022 -0.00025 -0.00003 2.12952 A18 2.04739 0.00001 -0.00021 0.00024 0.00003 2.04742 A19 2.15812 0.00004 -0.00012 0.00066 0.00058 2.15870 A20 2.15391 -0.00003 0.00005 -0.00037 -0.00028 2.15363 A21 1.97115 0.00000 -0.00003 -0.00029 -0.00029 1.97086 A22 2.15296 0.00004 0.00001 0.00052 0.00053 2.15350 A23 2.15921 -0.00002 0.00015 -0.00046 -0.00031 2.15889 A24 1.97100 -0.00002 -0.00016 -0.00005 -0.00021 1.97080 D1 -0.00006 0.00001 0.00008 0.00002 0.00010 0.00003 D2 -3.14146 -0.00001 -0.00005 -0.00003 -0.00008 -3.14154 D3 3.14157 0.00001 0.00005 0.00001 0.00006 -3.14155 D4 0.00017 -0.00001 -0.00007 -0.00004 -0.00011 0.00006 D5 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 D6 -3.14154 0.00000 -0.00003 -0.00002 -0.00005 -3.14159 D7 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D8 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D9 0.00004 -0.00001 -0.00009 0.00001 -0.00009 -0.00005 D10 3.14153 0.00000 -0.00003 0.00001 -0.00001 3.14152 D11 3.14143 0.00001 0.00004 0.00006 0.00010 3.14153 D12 -0.00026 0.00002 0.00011 0.00006 0.00017 -0.00009 D13 0.00421 -0.00014 -0.00128 -0.00445 -0.00573 -0.00152 D14 3.14011 0.00011 -0.00036 -0.00044 -0.00080 3.13931 D15 -3.13718 -0.00016 -0.00141 -0.00450 -0.00592 3.14009 D16 -0.00127 0.00009 -0.00049 -0.00049 -0.00099 -0.00226 D17 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00001 D18 -3.14155 0.00001 0.00003 0.00001 0.00004 -3.14151 D19 -3.14148 0.00000 -0.00001 -0.00005 -0.00007 -3.14155 D20 0.00014 0.00000 -0.00004 0.00001 -0.00003 0.00011 D21 0.00005 0.00002 0.00056 -0.00656 -0.00601 -0.00596 D22 -3.13964 -0.00007 -0.00079 -0.00674 -0.00753 3.13601 D23 3.14153 0.00003 0.00062 -0.00655 -0.00593 3.13560 D24 0.00184 -0.00006 -0.00072 -0.00673 -0.00746 -0.00561 D25 -0.00004 0.00000 0.00001 0.00006 0.00007 0.00004 D26 -3.14155 0.00000 -0.00003 0.00006 0.00003 -3.14152 D27 3.14152 0.00000 0.00003 0.00000 0.00003 3.14156 D28 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D29 0.00001 0.00000 -0.00003 -0.00004 -0.00007 -0.00005 D30 3.14159 0.00000 -0.00002 -0.00002 -0.00004 3.14155 D31 3.14153 0.00000 0.00001 -0.00003 -0.00002 3.14151 D32 -0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.010851 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-1.753939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709252 1.288787 -0.000083 2 6 0 -0.238051 1.207451 0.000660 3 6 0 0.512856 2.491462 0.000380 4 6 0 -0.279323 3.733848 -0.000675 5 6 0 -1.626013 3.725438 -0.001352 6 6 0 -2.362181 2.466641 -0.001016 7 1 0 -2.246136 0.340098 0.000170 8 1 0 0.284342 4.666865 -0.000946 9 1 0 -2.208901 4.644933 -0.002195 10 1 0 -3.449369 2.523833 -0.001561 11 6 0 1.855078 2.548360 0.001080 12 1 0 2.491583 1.675878 0.007249 13 6 0 0.370635 0.009540 0.001525 14 1 0 -0.163868 -0.928393 0.003088 15 1 0 1.442950 -0.117556 0.000050 16 1 0 2.410456 3.473869 -0.004143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473448 0.000000 3 C 2.526696 1.487463 0.000000 4 C 2.832494 2.526734 1.473455 0.000000 5 C 2.438073 2.875188 2.469304 1.346717 0.000000 6 C 1.346722 2.469311 2.875145 2.438055 1.458257 7 H 1.090071 2.187397 3.498629 3.922486 3.441668 8 H 3.922477 3.498634 2.187372 1.090064 2.129728 9 H 3.393136 3.962391 3.470649 2.133858 1.088682 10 H 2.133857 3.470653 3.962358 3.393130 2.183685 11 C 3.780341 2.485805 1.343428 2.441527 3.674713 12 H 4.218638 2.769543 2.140229 3.451553 4.599496 13 C 2.441803 1.343685 2.485994 3.780597 4.218354 14 H 2.702611 2.137133 3.486169 4.663671 4.878118 15 H 3.451692 2.140422 2.769847 4.218949 4.918043 16 H 4.663325 3.485866 2.136827 2.702316 4.044302 6 7 8 9 10 6 C 0.000000 7 H 2.129708 0.000000 8 H 3.441667 5.012408 0.000000 9 H 2.183678 4.304997 2.493340 0.000000 10 H 1.088691 2.493285 4.305018 2.457199 0.000000 11 C 4.218052 4.657938 2.637286 4.572916 5.304505 12 H 4.917764 4.922432 3.717254 5.559669 6.001167 13 C 3.675002 2.637567 4.658125 5.304798 4.573194 14 H 4.044608 2.438220 5.613182 5.936678 4.765753 15 H 4.599685 3.717365 4.922708 6.001443 5.559831 16 H 4.877764 5.612877 2.437952 4.765486 5.936339 11 12 13 14 15 11 C 0.000000 12 H 1.080000 0.000000 13 C 2.940949 2.697246 0.000000 14 H 4.020443 3.719363 1.079543 0.000000 15 H 2.697584 2.077520 1.079822 1.799814 0.000000 16 H 1.079370 1.799856 4.020259 5.099716 3.719465 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 0.690360 1.416346 -0.000073 2 6 0 -0.620550 0.743616 -0.000076 3 6 0 -0.620274 -0.743847 0.000060 4 6 0 0.690863 -1.416148 0.000127 5 6 0 1.848984 -0.728832 0.000083 6 6 0 1.848720 0.729424 0.000011 7 1 0 0.674687 2.506304 -0.000136 8 1 0 0.675507 -2.506103 0.000150 9 1 0 2.816422 -1.228126 0.000069 10 1 0 2.815983 1.229073 0.000016 11 6 0 -1.750053 -1.470757 0.000157 12 1 0 -2.740031 -1.039116 0.005501 13 6 0 -1.750850 1.470191 -0.000219 14 1 0 -1.763147 2.549664 0.001033 15 1 0 -2.740576 1.038389 -0.002280 16 1 0 -1.762044 -2.550049 -0.004773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179340 2.3558070 1.3600980 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 186.6667264950 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000180 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872919537982E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000025564 -0.000040826 0.000038293 2 6 0.000026999 -0.000109955 0.000120862 3 6 -0.000199707 0.000005545 -0.000035397 4 6 0.000021718 0.000003040 -0.000128614 5 6 -0.000050259 -0.000041978 0.000002568 6 6 0.000010207 0.000062943 -0.000006498 7 1 0.000018100 0.000012941 0.000001858 8 1 -0.000005366 -0.000015935 0.000006139 9 1 0.000006906 0.000005238 0.000013729 10 1 0.000002631 -0.000008140 -0.000003439 11 6 0.000194073 -0.000068039 0.000035922 12 1 -0.000008077 0.000000283 -0.000133347 13 6 -0.000123221 0.000078704 -0.000059242 14 1 -0.000010323 0.000030066 -0.000029777 15 1 0.000061953 0.000018277 0.000059810 16 1 0.000028803 0.000067836 0.000117132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199707 RMS 0.000066785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214619 RMS 0.000043693 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 11 12 DE= -3.69D-09 DEPred=-1.75D-06 R= 2.10D-03 Trust test= 2.10D-03 RLast= 1.60D-02 DXMaxT set to 1.78D-01 ITU= -1 1 1 -1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.01005 0.01472 0.01478 0.01716 0.02152 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02165 Eigenvalues --- 0.02276 0.03503 0.04428 0.09540 0.11793 Eigenvalues --- 0.15972 0.16000 0.16000 0.16019 0.16030 Eigenvalues --- 0.16162 0.21994 0.22155 0.24454 0.24873 Eigenvalues --- 0.25464 0.30234 0.32084 0.32915 0.33716 Eigenvalues --- 0.33722 0.33767 0.34712 0.37244 0.40221 Eigenvalues --- 0.42354 0.45565 0.46464 0.46872 0.51372 Eigenvalues --- 0.59621 0.76016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.99386472D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43132 0.46211 0.00107 0.00921 0.09629 Iteration 1 RMS(Cart)= 0.00276980 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78441 -0.00004 -0.00015 0.00023 0.00008 2.78449 R2 2.54493 0.00002 0.00011 -0.00029 -0.00018 2.54476 R3 2.05994 -0.00002 0.00002 -0.00007 -0.00005 2.05989 R4 2.81090 0.00000 -0.00006 0.00000 -0.00006 2.81084 R5 2.53920 -0.00015 -0.00010 0.00056 0.00046 2.53966 R6 2.78443 -0.00001 -0.00006 -0.00002 -0.00009 2.78434 R7 2.53871 0.00021 0.00043 -0.00076 -0.00033 2.53839 R8 2.54493 0.00002 0.00011 -0.00028 -0.00017 2.54476 R9 2.05992 -0.00002 0.00002 -0.00006 -0.00004 2.05988 R10 2.75571 -0.00004 0.00002 -0.00013 -0.00011 2.75560 R11 2.05731 0.00000 -0.00001 0.00001 0.00000 2.05731 R12 2.05733 0.00000 0.00000 -0.00003 -0.00003 2.05730 R13 2.04090 -0.00001 0.00026 -0.00088 -0.00063 2.04028 R14 2.03971 0.00007 -0.00031 0.00130 0.00099 2.04070 R15 2.04004 -0.00002 0.00024 -0.00084 -0.00061 2.03944 R16 2.04057 0.00006 -0.00035 0.00141 0.00106 2.04163 A1 2.13219 0.00000 -0.00002 -0.00001 -0.00002 2.13217 A2 2.03055 -0.00001 -0.00027 0.00072 0.00044 2.03099 A3 2.12044 0.00001 0.00029 -0.00071 -0.00042 2.12002 A4 2.04474 0.00001 0.00005 -0.00007 -0.00002 2.04472 A5 2.09615 -0.00001 0.00006 -0.00024 -0.00018 2.09597 A6 2.14229 0.00000 -0.00011 0.00031 0.00020 2.14249 A7 2.04479 -0.00002 0.00003 -0.00003 -0.00001 2.04478 A8 2.14234 0.00000 -0.00003 0.00005 0.00002 2.14236 A9 2.09606 0.00002 0.00001 -0.00002 -0.00001 2.09604 A10 2.13218 0.00000 -0.00001 -0.00001 -0.00002 2.13216 A11 2.03051 -0.00001 -0.00031 0.00083 0.00053 2.03104 A12 2.12049 0.00000 0.00032 -0.00083 -0.00050 2.11999 A13 2.10622 0.00000 -0.00004 0.00012 0.00008 2.10630 A14 2.12954 -0.00001 0.00018 -0.00046 -0.00028 2.12926 A15 2.04742 0.00001 -0.00014 0.00034 0.00020 2.04762 A16 2.10624 0.00000 0.00000 0.00000 -0.00001 2.10624 A17 2.12952 -0.00001 0.00015 -0.00036 -0.00021 2.12931 A18 2.04742 0.00001 -0.00015 0.00036 0.00022 2.04764 A19 2.15870 0.00000 -0.00033 0.00130 0.00098 2.15967 A20 2.15363 -0.00001 0.00020 -0.00076 -0.00055 2.15308 A21 1.97086 0.00001 0.00011 -0.00054 -0.00043 1.97043 A22 2.15350 -0.00002 -0.00024 0.00104 0.00080 2.15430 A23 2.15889 -0.00002 0.00025 -0.00089 -0.00064 2.15825 A24 1.97080 0.00003 -0.00002 -0.00015 -0.00017 1.97063 D1 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D2 -3.14154 0.00000 0.00002 0.00003 0.00006 -3.14149 D3 -3.14155 0.00000 -0.00001 0.00002 0.00001 -3.14154 D4 0.00006 0.00000 0.00002 0.00001 0.00002 0.00008 D5 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D7 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D8 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D9 -0.00005 0.00000 0.00000 -0.00008 -0.00007 -0.00012 D10 3.14152 0.00000 -0.00002 -0.00004 -0.00006 3.14146 D11 3.14153 -0.00001 -0.00003 -0.00006 -0.00008 3.14145 D12 -0.00009 -0.00001 -0.00005 -0.00002 -0.00007 -0.00016 D13 -0.00152 0.00002 0.00363 -0.00210 0.00153 0.00002 D14 3.13931 0.00005 0.00136 0.00482 0.00618 -3.13769 D15 3.14009 0.00003 0.00366 -0.00212 0.00155 -3.14155 D16 -0.00226 0.00005 0.00139 0.00480 0.00619 0.00393 D17 0.00001 0.00001 0.00001 0.00007 0.00008 0.00009 D18 -3.14151 0.00000 -0.00001 -0.00003 -0.00004 -3.14155 D19 -3.14155 0.00001 0.00004 0.00003 0.00006 -3.14149 D20 0.00011 0.00000 0.00001 -0.00007 -0.00006 0.00005 D21 -0.00596 0.00011 0.00307 0.00596 0.00903 0.00307 D22 3.13601 0.00010 0.00374 0.00465 0.00839 -3.13878 D23 3.13560 0.00011 0.00305 0.00600 0.00905 -3.13854 D24 -0.00561 0.00010 0.00372 0.00469 0.00841 0.00280 D25 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 D26 -3.14152 -0.00001 -0.00002 -0.00011 -0.00013 3.14154 D27 3.14156 0.00000 0.00000 0.00008 0.00007 -3.14155 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00005 0.00000 0.00003 0.00000 0.00002 -0.00003 D30 3.14155 0.00000 0.00002 0.00001 0.00003 3.14159 D31 3.14151 0.00001 0.00002 0.00007 0.00009 -3.14158 D32 -0.00007 0.00001 0.00001 0.00009 0.00010 0.00003 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016378 0.001800 NO RMS Displacement 0.002770 0.001200 NO Predicted change in Energy=-2.282804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709376 1.288860 0.000077 2 6 0 -0.238141 1.207373 0.000558 3 6 0 0.512855 2.491298 -0.000039 4 6 0 -0.279209 3.733704 -0.001215 5 6 0 -1.625811 3.725364 -0.001636 6 6 0 -2.362114 2.466714 -0.000953 7 1 0 -2.246762 0.340484 0.000571 8 1 0 0.284022 4.666958 -0.001680 9 1 0 -2.208396 4.645050 -0.002453 10 1 0 -3.449291 2.523811 -0.001333 11 6 0 1.854908 2.548110 0.000469 12 1 0 2.492022 1.676464 -0.001418 13 6 0 0.370316 0.009073 0.001467 14 1 0 -0.163542 -0.928859 0.001866 15 1 0 1.443229 -0.117704 0.005367 16 1 0 2.410096 3.474353 0.002581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473490 0.000000 3 C 2.526691 1.487433 0.000000 4 C 2.832427 2.526665 1.473410 0.000000 5 C 2.437938 2.875050 2.469172 1.346628 0.000000 6 C 1.346629 2.469252 2.875074 2.437982 1.458198 7 H 1.090046 2.187706 3.498783 3.922399 3.441366 8 H 3.922395 3.498769 2.187661 1.090042 2.129333 9 H 3.393087 3.962264 3.470426 2.133616 1.088682 10 H 2.133638 3.470519 3.962280 3.393120 2.183761 11 C 3.780189 2.485645 1.343256 2.441330 3.674417 12 H 4.219240 2.770169 2.140341 3.451370 4.599406 13 C 2.441921 1.343929 2.486315 3.780842 4.218454 14 H 2.703310 2.137535 3.486401 4.663999 4.878528 15 H 3.452154 2.140761 2.769931 4.219026 4.918153 16 H 4.663307 3.486023 2.136803 2.701784 4.043707 6 7 8 9 10 6 C 0.000000 7 H 2.129358 0.000000 8 H 3.441382 5.012310 0.000000 9 H 2.183754 4.304738 2.492514 0.000000 10 H 1.088676 2.492589 4.304731 2.457535 0.000000 11 C 4.217808 4.658037 2.637651 4.572484 5.304255 12 H 4.918041 4.923507 3.717300 5.559356 6.001433 13 C 3.675076 2.637979 4.658685 5.304909 4.573108 14 H 4.045200 2.439475 5.613688 5.937164 4.766245 15 H 4.599988 3.718332 4.923088 6.001521 5.560072 16 H 4.877431 5.613151 2.437727 4.764559 5.935989 11 12 13 14 15 11 C 0.000000 12 H 1.079669 0.000000 13 C 2.941211 2.698487 0.000000 14 H 4.020380 3.720180 1.079223 0.000000 15 H 2.697419 2.078233 1.080384 1.799916 0.000000 16 H 1.079891 1.799759 4.021053 5.100185 3.719908 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 0.690190 1.416415 0.000051 2 6 0 -0.620665 0.743488 -0.000088 3 6 0 -0.620158 -0.743945 -0.000088 4 6 0 0.691049 -1.416012 -0.000103 5 6 0 1.848966 -0.728528 -0.000012 6 6 0 1.848548 0.729671 0.000085 7 1 0 0.674851 2.506353 0.000097 8 1 0 0.676444 -2.505956 -0.000140 9 1 0 2.816357 -1.227911 0.000030 10 1 0 2.815637 1.229624 0.000162 11 6 0 -1.749662 -1.470963 -0.000057 12 1 0 -2.739841 -1.040587 -0.002789 13 6 0 -1.751137 1.470248 -0.000240 14 1 0 -1.764244 2.549391 -0.000283 15 1 0 -2.741119 1.037637 0.003160 16 1 0 -1.760869 -2.550793 0.002481 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177365 2.3559354 1.3601052 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 186.6663356309 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872920014606E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000106678 -0.000131259 -0.000055545 2 6 0.000064154 -0.000462668 -0.000102720 3 6 -0.000336035 -0.000067654 0.000025820 4 6 0.000073398 0.000035667 0.000065992 5 6 -0.000165591 0.000000455 -0.000000126 6 6 -0.000063248 0.000142290 0.000001493 7 1 0.000059754 -0.000029599 -0.000000194 8 1 0.000055748 -0.000031724 -0.000003588 9 1 -0.000023966 0.000000167 -0.000007796 10 1 -0.000011910 0.000019131 0.000005950 11 6 0.000463505 0.000306457 -0.000021708 12 1 0.000033072 -0.000138125 0.000067639 13 6 0.000127999 0.000475409 0.000278054 14 1 -0.000106350 -0.000039508 -0.000052060 15 1 -0.000201699 0.000046061 -0.000142052 16 1 -0.000075510 -0.000125100 -0.000059159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475409 RMS 0.000158648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511196 RMS 0.000098334 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 10 11 12 13 DE= 4.77D-08 DEPred=-2.28D-06 R=-2.09D-02 Trust test=-2.09D-02 RLast= 1.98D-02 DXMaxT set to 8.92D-02 ITU= -1 -1 1 1 -1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.01419 0.01473 0.01646 0.01814 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02230 Eigenvalues --- 0.02259 0.03587 0.04410 0.10078 0.11679 Eigenvalues --- 0.15962 0.16000 0.16000 0.16020 0.16032 Eigenvalues --- 0.16264 0.21993 0.22169 0.24443 0.24841 Eigenvalues --- 0.25542 0.29586 0.32989 0.33665 0.33721 Eigenvalues --- 0.33724 0.34697 0.37183 0.39633 0.40956 Eigenvalues --- 0.42625 0.46005 0.46651 0.47184 0.56329 Eigenvalues --- 0.59840 0.76345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.23472881D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38872 0.30739 0.28241 0.01914 0.00234 Iteration 1 RMS(Cart)= 0.00117824 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78449 -0.00008 -0.00003 -0.00012 -0.00015 2.78435 R2 2.54476 0.00018 0.00017 0.00002 0.00020 2.54496 R3 2.05989 0.00000 0.00005 -0.00006 -0.00002 2.05987 R4 2.81084 0.00000 0.00009 -0.00006 0.00003 2.81087 R5 2.53966 -0.00051 -0.00054 -0.00029 -0.00084 2.53882 R6 2.78434 0.00003 0.00012 -0.00008 0.00004 2.78438 R7 2.53839 0.00042 0.00029 0.00057 0.00086 2.53925 R8 2.54476 0.00018 0.00017 0.00003 0.00020 2.54496 R9 2.05988 0.00000 0.00004 -0.00005 -0.00001 2.05987 R10 2.75560 0.00000 0.00009 -0.00008 0.00001 2.75561 R11 2.05731 0.00001 0.00002 -0.00001 0.00000 2.05731 R12 2.05730 0.00001 0.00004 -0.00002 0.00001 2.05731 R13 2.04028 0.00013 0.00049 0.00000 0.00049 2.04077 R14 2.04070 -0.00015 -0.00084 0.00018 -0.00066 2.04003 R15 2.03944 0.00009 0.00047 -0.00003 0.00044 2.03988 R16 2.04163 -0.00021 -0.00091 0.00016 -0.00074 2.04088 A1 2.13217 0.00000 0.00002 0.00000 0.00002 2.13219 A2 2.03099 -0.00007 -0.00029 -0.00014 -0.00043 2.03056 A3 2.12002 0.00007 0.00027 0.00015 0.00042 2.12044 A4 2.04472 0.00005 0.00002 0.00004 0.00006 2.04479 A5 2.09597 -0.00001 0.00012 -0.00002 0.00010 2.09607 A6 2.14249 -0.00005 -0.00014 -0.00003 -0.00017 2.14233 A7 2.04478 -0.00001 -0.00001 -0.00003 -0.00004 2.04474 A8 2.14236 -0.00002 0.00001 -0.00003 -0.00002 2.14234 A9 2.09604 0.00003 0.00000 0.00006 0.00006 2.09611 A10 2.13216 0.00000 0.00002 0.00001 0.00004 2.13220 A11 2.03104 -0.00007 -0.00036 -0.00012 -0.00048 2.03056 A12 2.11999 0.00006 0.00033 0.00011 0.00044 2.12043 A13 2.10630 -0.00003 -0.00006 -0.00001 -0.00007 2.10624 A14 2.12926 0.00004 0.00018 0.00000 0.00018 2.12945 A15 2.04762 -0.00001 -0.00013 0.00001 -0.00012 2.04750 A16 2.10624 -0.00002 0.00001 -0.00002 -0.00001 2.10623 A17 2.12931 0.00003 0.00013 0.00001 0.00014 2.12945 A18 2.04764 -0.00001 -0.00014 0.00001 -0.00013 2.04751 A19 2.15967 -0.00007 -0.00080 0.00000 -0.00080 2.15887 A20 2.15308 0.00004 0.00042 -0.00004 0.00038 2.15346 A21 1.97043 0.00004 0.00037 0.00004 0.00042 1.97085 A22 2.15430 -0.00008 -0.00068 -0.00006 -0.00074 2.15356 A23 2.15825 0.00002 0.00049 -0.00009 0.00041 2.15866 A24 1.97063 0.00006 0.00019 0.00014 0.00033 1.97096 D1 0.00008 -0.00001 -0.00006 0.00007 0.00001 0.00008 D2 -3.14149 0.00000 -0.00001 -0.00003 -0.00004 -3.14153 D3 -3.14154 0.00000 -0.00002 0.00004 0.00002 -3.14153 D4 0.00008 0.00000 0.00003 -0.00005 -0.00003 0.00005 D5 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 D6 3.14156 0.00000 0.00004 -0.00003 0.00001 3.14158 D7 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00012 0.00001 0.00007 -0.00006 0.00000 -0.00012 D10 3.14146 0.00001 0.00005 -0.00003 0.00002 3.14148 D11 3.14145 0.00000 0.00002 0.00003 0.00005 3.14150 D12 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00010 D13 0.00002 0.00004 0.00021 -0.00041 -0.00020 -0.00019 D14 -3.13769 -0.00012 -0.00413 0.00057 -0.00356 -3.14125 D15 -3.14155 0.00005 0.00026 -0.00052 -0.00025 3.14138 D16 0.00393 -0.00012 -0.00408 0.00047 -0.00361 0.00032 D17 0.00009 -0.00001 -0.00004 0.00003 -0.00001 0.00008 D18 -3.14155 0.00000 0.00001 0.00001 0.00003 -3.14153 D19 -3.14149 -0.00001 -0.00002 -0.00001 -0.00003 -3.14151 D20 0.00005 0.00000 0.00003 -0.00002 0.00002 0.00007 D21 0.00307 -0.00006 -0.00333 0.00011 -0.00322 -0.00015 D22 -3.13878 -0.00005 -0.00280 -0.00021 -0.00301 3.14139 D23 -3.13854 -0.00006 -0.00335 0.00015 -0.00321 3.14144 D24 0.00280 -0.00005 -0.00282 -0.00017 -0.00300 -0.00020 D25 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D26 3.14154 0.00001 0.00006 -0.00001 0.00005 3.14158 D27 -3.14155 0.00000 -0.00005 0.00002 -0.00003 -3.14158 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D30 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D31 -3.14158 0.00000 -0.00005 0.00001 -0.00003 3.14157 D32 0.00003 0.00000 -0.00006 0.00001 -0.00005 -0.00002 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006247 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-1.547267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709283 1.288745 0.000120 2 6 0 -0.238115 1.207424 0.000745 3 6 0 0.512830 2.491396 0.000211 4 6 0 -0.279351 3.733752 -0.001049 5 6 0 -1.626058 3.725347 -0.001612 6 6 0 -2.362220 2.466608 -0.000989 7 1 0 -2.246150 0.340086 0.000588 8 1 0 0.284244 4.666779 -0.001495 9 1 0 -2.208856 4.644900 -0.002532 10 1 0 -3.449403 2.523719 -0.001462 11 6 0 1.855338 2.548255 0.000828 12 1 0 2.491925 1.675901 0.001888 13 6 0 0.370395 0.009646 0.001776 14 1 0 -0.164070 -0.928209 0.002359 15 1 0 1.442898 -0.117294 0.002582 16 1 0 2.410681 3.473997 0.000271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526688 1.487449 0.000000 4 C 2.832449 2.526666 1.473432 0.000000 5 C 2.438023 2.875122 2.469308 1.346734 0.000000 6 C 1.346733 2.469285 2.875157 2.438031 1.458204 7 H 1.090037 2.187345 3.498586 3.922406 3.441585 8 H 3.922405 3.498572 2.187360 1.090036 2.129682 9 H 3.393133 3.962331 3.470614 2.133818 1.088683 10 H 2.133819 3.470592 3.962366 3.393142 2.183689 11 C 3.780593 2.486036 1.343711 2.441782 3.675006 12 H 4.219009 2.769944 2.140526 3.451772 4.599785 13 C 2.441548 1.343487 2.485834 3.780363 4.218088 14 H 2.702327 2.136917 3.485957 4.663388 4.877808 15 H 3.451550 2.140254 2.769530 4.218615 4.917764 16 H 4.663628 3.486184 2.137134 2.702544 4.044557 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012302 0.000000 9 H 2.183684 4.304976 2.493195 0.000000 10 H 1.088683 2.493206 4.304977 2.457309 0.000000 11 C 4.218348 4.658134 2.637515 4.573138 5.304798 12 H 4.918124 4.922779 3.717421 5.559884 6.001515 13 C 3.674759 2.637328 4.657931 5.304538 4.572902 14 H 4.044336 2.437956 5.612922 5.936389 4.765421 15 H 4.599509 3.717294 4.922382 6.001151 5.559639 16 H 4.878055 5.613152 2.438128 4.765621 5.936634 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 C 2.941019 2.697646 0.000000 14 H 4.020425 3.719637 1.079457 0.000000 15 H 2.697269 2.077499 1.079990 1.799981 0.000000 16 H 1.079539 1.799932 4.020510 5.099880 3.719406 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 0.690832 1.416133 0.000040 2 6 0 -0.620263 0.743840 -0.000037 3 6 0 -0.620531 -0.743609 -0.000001 4 6 0 0.690372 -1.416316 -0.000042 5 6 0 1.848736 -0.729378 -0.000021 6 6 0 1.848976 0.728826 0.000043 7 1 0 0.675519 2.506062 0.000078 8 1 0 0.674721 -2.506239 -0.000081 9 1 0 2.815960 -1.229086 -0.000041 10 1 0 2.816361 1.228222 0.000086 11 6 0 -1.750815 -1.470257 0.000068 12 1 0 -2.740654 -1.038442 0.000238 13 6 0 -1.750105 1.470762 -0.000113 14 1 0 -1.762038 2.550152 0.000048 15 1 0 -2.740059 1.039057 0.000135 16 1 0 -1.763019 -2.549727 -0.000083 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179283 2.3558078 1.3600968 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 186.6666247148 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000260 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905339842E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011603 -0.000005163 -0.000005592 2 6 -0.000047395 0.000101436 0.000000494 3 6 0.000151592 0.000026314 -0.000001843 4 6 0.000030770 -0.000007081 -0.000002763 5 6 -0.000024939 -0.000013571 0.000000757 6 6 -0.000002210 0.000028359 -0.000000645 7 1 0.000007131 -0.000002249 0.000000385 8 1 0.000006946 -0.000006132 -0.000000084 9 1 0.000000203 0.000003349 -0.000000001 10 1 -0.000002596 -0.000001242 0.000000677 11 6 -0.000134548 0.000023318 -0.000003141 12 1 -0.000018856 -0.000017469 -0.000002549 13 6 0.000098102 -0.000103313 0.000036866 14 1 -0.000017975 -0.000018453 -0.000012362 15 1 -0.000006778 0.000001955 -0.000015196 16 1 -0.000027846 -0.000010057 0.000004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151592 RMS 0.000041374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181266 RMS 0.000028565 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 2 3 4 6 5 7 8 9 10 11 12 13 14 DE= -1.47D-06 DEPred=-1.55D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 1.5000D-01 2.5141D-02 Trust test= 9.48D-01 RLast= 8.38D-03 DXMaxT set to 8.92D-02 ITU= 1 -1 -1 1 1 -1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.01474 0.01476 0.01723 0.01814 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02246 Eigenvalues --- 0.02283 0.04238 0.04428 0.09947 0.11622 Eigenvalues --- 0.15906 0.15987 0.16000 0.16001 0.16030 Eigenvalues --- 0.16105 0.21993 0.22196 0.24459 0.24847 Eigenvalues --- 0.25614 0.30417 0.33295 0.33674 0.33721 Eigenvalues --- 0.33725 0.34890 0.37200 0.40144 0.42106 Eigenvalues --- 0.44755 0.46220 0.46997 0.50563 0.59252 Eigenvalues --- 0.66105 0.76942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.63968017D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.53603 0.17209 0.13435 0.14345 0.01407 Iteration 1 RMS(Cart)= 0.00012225 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00001 0.00006 -0.00005 0.00001 2.78436 R2 2.54496 0.00002 -0.00001 0.00006 0.00005 2.54501 R3 2.05987 0.00000 0.00003 -0.00003 0.00000 2.05987 R4 2.81087 0.00000 0.00003 -0.00003 0.00000 2.81087 R5 2.53882 0.00014 0.00011 0.00010 0.00021 2.53903 R6 2.78438 -0.00002 0.00004 -0.00006 -0.00002 2.78436 R7 2.53925 -0.00018 -0.00026 0.00001 -0.00026 2.53899 R8 2.54496 0.00002 -0.00001 0.00006 0.00005 2.54500 R9 2.05987 0.00000 0.00002 -0.00003 0.00000 2.05987 R10 2.75561 -0.00001 0.00004 -0.00004 0.00000 2.75560 R11 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.04077 0.00000 0.00002 0.00005 0.00006 2.04083 R14 2.04003 -0.00002 -0.00011 0.00000 -0.00012 2.03991 R15 2.03988 0.00002 0.00003 0.00007 0.00009 2.03997 R16 2.04088 -0.00001 -0.00011 0.00000 -0.00011 2.04077 A1 2.13219 0.00000 0.00000 0.00001 0.00001 2.13220 A2 2.03056 -0.00001 0.00006 -0.00013 -0.00007 2.03049 A3 2.12044 0.00001 -0.00007 0.00013 0.00006 2.12050 A4 2.04479 -0.00001 -0.00002 0.00000 -0.00002 2.04477 A5 2.09607 0.00001 0.00001 0.00004 0.00005 2.09612 A6 2.14233 0.00000 0.00001 -0.00004 -0.00003 2.14230 A7 2.04474 0.00002 0.00001 0.00002 0.00003 2.04477 A8 2.14234 -0.00001 0.00002 -0.00004 -0.00003 2.14231 A9 2.09611 -0.00001 -0.00003 0.00003 0.00000 2.09611 A10 2.13220 0.00000 -0.00001 0.00000 0.00000 2.13219 A11 2.03056 -0.00001 0.00005 -0.00013 -0.00008 2.03048 A12 2.12043 0.00001 -0.00005 0.00012 0.00008 2.12051 A13 2.10624 0.00000 0.00000 -0.00002 -0.00001 2.10622 A14 2.12945 0.00000 0.00000 0.00001 0.00001 2.12946 A15 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A16 2.10623 0.00000 0.00001 -0.00001 0.00000 2.10622 A17 2.12945 0.00000 0.00000 0.00001 0.00001 2.12946 A18 2.04751 0.00000 0.00000 0.00000 -0.00001 2.04751 A19 2.15887 -0.00002 -0.00003 -0.00015 -0.00018 2.15870 A20 2.15346 -0.00001 0.00003 -0.00001 0.00002 2.15349 A21 1.97085 0.00003 0.00000 0.00015 0.00015 1.97100 A22 2.15356 -0.00001 0.00000 -0.00011 -0.00012 2.15344 A23 2.15866 0.00000 0.00005 0.00001 0.00007 2.15873 A24 1.97096 0.00001 -0.00005 0.00010 0.00005 1.97102 D1 0.00008 0.00000 -0.00003 0.00002 -0.00002 0.00007 D2 -3.14153 0.00000 0.00001 -0.00001 0.00001 -3.14152 D3 -3.14153 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D4 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00006 D5 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 D6 3.14158 0.00000 0.00002 0.00000 0.00001 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00012 0.00000 0.00003 -0.00001 0.00002 -0.00010 D10 3.14148 0.00000 0.00002 -0.00001 0.00001 3.14149 D11 3.14150 0.00000 -0.00002 0.00001 -0.00001 3.14149 D12 -0.00010 0.00000 -0.00003 0.00002 -0.00001 -0.00011 D13 -0.00019 0.00001 0.00020 -0.00004 0.00016 -0.00002 D14 -3.14125 -0.00001 -0.00039 0.00002 -0.00037 3.14156 D15 3.14138 0.00001 0.00025 -0.00007 0.00019 3.14157 D16 0.00032 -0.00001 -0.00034 0.00000 -0.00035 -0.00003 D17 0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00007 D18 -3.14153 0.00000 -0.00001 0.00000 0.00000 -3.14153 D19 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D20 0.00007 0.00000 0.00001 0.00000 0.00001 0.00007 D21 -0.00015 0.00000 0.00012 0.00003 0.00015 0.00000 D22 3.14139 0.00000 0.00006 0.00013 0.00019 3.14158 D23 3.14144 0.00000 0.00010 0.00004 0.00014 3.14158 D24 -0.00020 0.00000 0.00004 0.00014 0.00018 -0.00002 D25 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D26 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D27 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D30 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D31 3.14157 0.00000 -0.00001 0.00000 0.00000 3.14156 D32 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-7.022882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4874 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3437 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(13,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3426 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1578 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.096 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.7462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1549 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7469 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.0982 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1658 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3426 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4916 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6784 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0083 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3133 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0085 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3137 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6943 -DE/DX = 0.0 ! ! A20 A(3,11,16) 123.3843 -DE/DX = 0.0 ! ! A21 A(12,11,16) 112.9214 -DE/DX = 0.0 ! ! A22 A(2,13,14) 123.39 -DE/DX = 0.0 ! ! A23 A(2,13,15) 123.6821 -DE/DX = 0.0 ! ! A24 A(14,13,15) 112.9279 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0049 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9963 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9961 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9991 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9994 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0066 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.9933 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9945 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -0.0055 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) -0.0107 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) 180.0195 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) 179.9881 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 0.0183 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0045 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.9961 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) -179.9954 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) 0.0039 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) -0.0086 -DE/DX = 0.0 ! ! D22 D(2,3,11,16) 179.9886 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) 179.9913 -DE/DX = 0.0 ! ! D24 D(4,3,11,16) -0.0114 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 180.0006 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0021 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9983 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9985 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709283 1.288745 0.000120 2 6 0 -0.238115 1.207424 0.000745 3 6 0 0.512830 2.491396 0.000211 4 6 0 -0.279351 3.733752 -0.001049 5 6 0 -1.626058 3.725347 -0.001612 6 6 0 -2.362220 2.466608 -0.000989 7 1 0 -2.246150 0.340086 0.000588 8 1 0 0.284244 4.666779 -0.001495 9 1 0 -2.208856 4.644900 -0.002532 10 1 0 -3.449403 2.523719 -0.001462 11 6 0 1.855338 2.548255 0.000828 12 1 0 2.491925 1.675901 0.001888 13 6 0 0.370395 0.009646 0.001776 14 1 0 -0.164070 -0.928209 0.002359 15 1 0 1.442898 -0.117294 0.002582 16 1 0 2.410681 3.473997 0.000271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526688 1.487449 0.000000 4 C 2.832449 2.526666 1.473432 0.000000 5 C 2.438023 2.875122 2.469308 1.346734 0.000000 6 C 1.346733 2.469285 2.875157 2.438031 1.458204 7 H 1.090037 2.187345 3.498586 3.922406 3.441585 8 H 3.922405 3.498572 2.187360 1.090036 2.129682 9 H 3.393133 3.962331 3.470614 2.133818 1.088683 10 H 2.133819 3.470592 3.962366 3.393142 2.183689 11 C 3.780593 2.486036 1.343711 2.441782 3.675006 12 H 4.219009 2.769944 2.140526 3.451772 4.599785 13 C 2.441548 1.343487 2.485834 3.780363 4.218088 14 H 2.702327 2.136917 3.485957 4.663388 4.877808 15 H 3.451550 2.140254 2.769530 4.218615 4.917764 16 H 4.663628 3.486184 2.137134 2.702544 4.044557 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012302 0.000000 9 H 2.183684 4.304976 2.493195 0.000000 10 H 1.088683 2.493206 4.304977 2.457309 0.000000 11 C 4.218348 4.658134 2.637515 4.573138 5.304798 12 H 4.918124 4.922779 3.717421 5.559884 6.001515 13 C 3.674759 2.637328 4.657931 5.304538 4.572902 14 H 4.044336 2.437956 5.612922 5.936389 4.765421 15 H 4.599509 3.717294 4.922382 6.001151 5.559639 16 H 4.878055 5.613152 2.438128 4.765621 5.936634 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 C 2.941019 2.697646 0.000000 14 H 4.020425 3.719637 1.079457 0.000000 15 H 2.697269 2.077499 1.079990 1.799981 0.000000 16 H 1.079539 1.799932 4.020510 5.099880 3.719406 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 0.690832 1.416133 0.000040 2 6 0 -0.620263 0.743840 -0.000037 3 6 0 -0.620531 -0.743609 -0.000001 4 6 0 0.690372 -1.416316 -0.000042 5 6 0 1.848736 -0.729378 -0.000021 6 6 0 1.848976 0.728826 0.000043 7 1 0 0.675519 2.506062 0.000078 8 1 0 0.674721 -2.506239 -0.000081 9 1 0 2.815960 -1.229086 -0.000041 10 1 0 2.816361 1.228222 0.000086 11 6 0 -1.750815 -1.470257 0.000068 12 1 0 -2.740654 -1.038442 0.000238 13 6 0 -1.750105 1.470762 -0.000113 14 1 0 -1.762038 2.550152 0.000048 15 1 0 -2.740059 1.039057 0.000135 16 1 0 -1.763019 -2.549727 -0.000083 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179283 2.3558078 1.3600968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48379 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22716 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89956 -0.83293 1 1 C 1S 0.35022 0.13677 0.37821 0.28293 -0.21150 2 1PX -0.00348 0.17987 -0.03884 0.19290 0.15748 3 1PY -0.11791 -0.05535 -0.00097 -0.01407 0.01199 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 5 2 C 1S 0.39208 -0.30130 0.30377 -0.14467 -0.16615 6 1PX 0.05116 0.18274 0.00303 0.16517 -0.24530 7 1PY -0.04417 0.01613 0.20411 -0.09613 0.06981 8 1PZ 0.00001 0.00000 0.00000 0.00001 -0.00001 9 3 C 1S 0.39187 -0.30040 -0.30481 0.14491 -0.16613 10 1PX 0.05122 0.18263 -0.00253 -0.16520 -0.24532 11 1PY 0.04428 -0.01679 0.20398 -0.09602 -0.06974 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 13 4 C 1S 0.35009 0.13764 -0.37805 -0.28288 -0.21151 14 1PX -0.00338 0.17971 0.03934 -0.19301 0.15746 15 1PY 0.11791 0.05529 -0.00091 -0.01400 -0.01204 16 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.33429 0.36976 -0.17306 -0.28924 0.28442 18 1PX -0.11559 -0.02847 0.08442 0.07219 0.19077 19 1PY 0.04676 0.06050 0.11968 0.18977 0.12389 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 21 6 C 1S 0.33433 0.36942 0.17390 0.28910 0.28444 22 1PX -0.11564 -0.02830 -0.08437 -0.07218 0.19073 23 1PY -0.04670 -0.06073 0.11957 0.18982 -0.12394 24 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 7 H 1S 0.10976 0.03166 0.17485 0.11644 -0.08726 26 8 H 1S 0.10970 0.03207 -0.17482 -0.11642 -0.08727 27 9 H 1S 0.09872 0.14321 -0.06967 -0.14226 0.19344 28 10 H 1S 0.09873 0.14307 0.07002 0.14218 0.19346 29 11 C 1S 0.18938 -0.33408 -0.30743 0.34895 0.29563 30 1PX 0.08804 -0.06581 -0.11083 0.03695 -0.10975 31 1PY 0.06200 -0.08580 -0.00865 0.00933 -0.00964 32 1PZ -0.00001 0.00001 0.00001 0.00000 0.00001 33 12 H 1S 0.06824 -0.14949 -0.09105 0.13849 0.19994 34 13 C 1S 0.18963 -0.33508 0.30645 -0.34878 0.29553 35 1PX 0.08812 -0.06612 0.11064 -0.03691 -0.10977 36 1PY -0.06206 0.08589 -0.00841 0.00930 0.00967 37 1PZ 0.00001 -0.00002 0.00002 -0.00002 0.00003 38 14 H 1S 0.06314 -0.11421 0.13943 -0.15521 0.14324 39 15 H 1S 0.06832 -0.14980 0.09058 -0.13839 0.19989 40 16 H 1S 0.06304 -0.11378 -0.13975 0.15526 0.14328 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60219 -0.58934 1 1 C 1S 0.27470 -0.14270 0.00853 0.07173 -0.17406 2 1PX 0.03761 0.28509 -0.06658 0.28404 0.02416 3 1PY 0.20849 -0.01811 0.28323 0.09927 -0.21998 4 1PZ 0.00001 0.00001 0.00000 0.00002 -0.00003 5 2 C 1S -0.22569 -0.19674 0.09982 -0.02525 0.21249 6 1PX 0.03492 -0.16374 -0.13658 -0.17021 -0.14834 7 1PY 0.30887 -0.11165 0.08513 -0.25904 0.08065 8 1PZ 0.00000 0.00000 -0.00002 0.00001 -0.00005 9 3 C 1S -0.22573 0.19670 0.09981 -0.02544 -0.21255 10 1PX 0.03478 0.16364 -0.13664 -0.16999 0.14850 11 1PY -0.30884 -0.11177 -0.08509 0.25915 0.08037 12 1PZ 0.00000 -0.00001 -0.00001 0.00002 -0.00004 13 4 C 1S 0.27469 0.14278 0.00852 0.07179 0.17402 14 1PX 0.03763 -0.28506 -0.06666 0.28400 -0.02440 15 1PY -0.20849 -0.01811 -0.28323 -0.09948 -0.21989 16 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 17 5 C 1S -0.09115 -0.23900 0.02954 -0.02959 -0.18602 18 1PX -0.10729 -0.08583 0.35382 -0.11246 -0.14405 19 1PY -0.20442 0.14433 -0.13968 -0.30643 0.08117 20 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 21 6 C 1S -0.09122 0.23900 0.02954 -0.02949 0.18604 22 1PX -0.10724 0.08587 0.35385 -0.11231 0.14411 23 1PY 0.20441 0.14438 0.13956 0.30651 0.08090 24 1PZ 0.00001 0.00001 0.00001 0.00002 0.00000 25 7 H 1S 0.25026 -0.07860 0.18664 0.09011 -0.24465 26 8 H 1S 0.25024 0.07869 0.18666 0.09023 0.24458 27 9 H 1S -0.04314 -0.19634 0.26435 0.01014 -0.20810 28 10 H 1S -0.04319 0.19636 0.26434 0.01023 0.20806 29 11 C 1S 0.17157 -0.25636 -0.08901 -0.03317 0.03285 30 1PX -0.05840 0.21610 0.26020 -0.18573 -0.26356 31 1PY -0.17946 0.06770 0.09439 0.29025 -0.24927 32 1PZ 0.00000 -0.00001 -0.00003 0.00004 -0.00001 33 12 H 1S 0.07733 -0.21249 -0.18365 0.17963 0.11025 34 13 C 1S 0.17149 0.25638 -0.08907 -0.03318 -0.03285 35 1PX -0.05829 -0.21611 0.26020 -0.18568 0.26360 36 1PY 0.17954 0.06779 -0.09454 -0.29050 -0.24918 37 1PZ 0.00002 0.00003 -0.00003 0.00002 -0.00004 38 14 H 1S 0.18707 0.16683 -0.10414 -0.19953 -0.19275 39 15 H 1S 0.07722 0.21248 -0.18366 0.17964 -0.11035 40 16 H 1S 0.18707 -0.16678 -0.10405 -0.19933 0.19285 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48379 1 1 C 1S -0.06597 -0.02590 -0.07049 0.00006 -0.07027 2 1PX -0.03297 0.20799 -0.10462 -0.00013 0.19895 3 1PY 0.45483 -0.05450 -0.10558 0.00012 -0.16513 4 1PZ 0.00001 -0.00004 0.00010 0.36471 0.00028 5 2 C 1S -0.04422 -0.05562 -0.00971 -0.00003 0.06539 6 1PX -0.17397 -0.31512 0.15103 -0.00008 -0.01681 7 1PY 0.01929 0.23695 0.04277 0.00018 -0.17643 8 1PZ -0.00002 -0.00009 0.00015 0.41195 0.00029 9 3 C 1S 0.04427 -0.05555 0.00973 -0.00008 0.06537 10 1PX 0.17429 -0.31497 -0.15132 0.00004 -0.01680 11 1PY 0.01946 -0.23687 0.04271 -0.00018 0.17645 12 1PZ -0.00001 -0.00003 0.00019 0.41182 0.00027 13 4 C 1S 0.06600 -0.02590 0.07045 0.00003 -0.07026 14 1PX 0.03291 0.20798 0.10482 -0.00014 0.19907 15 1PY 0.45476 0.05497 -0.10556 -0.00009 0.16505 16 1PZ 0.00002 -0.00002 0.00012 0.36465 0.00027 17 5 C 1S 0.02979 0.05122 -0.06316 0.00003 -0.01585 18 1PX -0.30919 -0.28038 -0.13724 0.00000 -0.01307 19 1PY 0.02600 0.07389 0.01607 0.00027 -0.39482 20 1PZ 0.00000 -0.00002 0.00012 0.35647 0.00026 21 6 C 1S -0.02983 0.05113 0.06320 0.00001 -0.01584 22 1PX 0.30948 -0.28019 0.13704 -0.00004 -0.01287 23 1PY 0.02597 -0.07379 0.01608 -0.00030 0.39483 24 1PZ 0.00001 -0.00004 0.00011 0.35650 0.00030 25 7 H 1S 0.29608 -0.06016 -0.10468 0.00013 -0.16440 26 8 H 1S -0.29602 -0.06054 0.10461 0.00008 -0.16438 27 9 H 1S -0.19259 -0.18442 -0.13442 -0.00008 0.12219 28 10 H 1S 0.19278 -0.18433 0.13432 -0.00012 0.12225 29 11 C 1S 0.02309 0.02346 0.03966 -0.00003 0.02881 30 1PX -0.14719 0.33694 -0.17525 0.00005 0.13747 31 1PY -0.02955 0.12008 0.45652 0.00002 -0.29353 32 1PZ 0.00001 -0.00006 0.00019 0.26502 0.00012 33 12 H 1S 0.09675 -0.18696 0.24673 0.00001 -0.18455 34 13 C 1S -0.02313 0.02342 -0.03965 -0.00004 0.02880 35 1PX 0.14686 0.33684 0.17566 -0.00011 0.13751 36 1PY -0.02949 -0.12057 0.45624 -0.00042 0.29344 37 1PZ -0.00002 -0.00008 0.00008 0.26519 0.00018 38 14 H 1S -0.02594 -0.08312 0.30737 -0.00031 0.23304 39 15 H 1S -0.09657 -0.18683 -0.24685 0.00021 -0.18454 40 16 H 1S 0.02599 -0.08282 -0.30756 -0.00006 0.23310 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.02344 -0.02988 0.00002 0.00000 0.00001 2 1PX 0.34210 0.11543 -0.00006 -0.00001 -0.00002 3 1PY 0.04986 0.29125 -0.00005 -0.00006 -0.00001 4 1PZ 0.00002 0.00013 0.22184 0.43212 0.36634 5 2 C 1S -0.06393 0.02316 -0.00001 -0.00001 0.00000 6 1PX -0.29203 -0.12208 0.00007 -0.00003 0.00002 7 1PY -0.01277 -0.37170 0.00004 0.00009 -0.00002 8 1PZ -0.00004 0.00005 -0.36332 0.34645 -0.23233 9 3 C 1S 0.06394 0.02316 0.00000 0.00000 0.00000 10 1PX 0.29203 -0.12186 -0.00002 0.00002 0.00000 11 1PY -0.01300 0.37176 -0.00005 -0.00008 0.00001 12 1PZ 0.00004 -0.00009 -0.35712 -0.35288 0.23249 13 4 C 1S 0.02342 -0.02986 0.00001 0.00002 -0.00001 14 1PX -0.34205 0.11524 -0.00001 -0.00006 0.00002 15 1PY 0.05010 -0.29129 0.00001 0.00007 0.00000 16 1PZ 0.00007 -0.00003 0.22926 -0.42828 -0.36635 17 5 C 1S 0.02577 0.01980 0.00000 0.00000 0.00000 18 1PX 0.29236 -0.06086 0.00000 0.00002 0.00000 19 1PY 0.00794 0.28099 -0.00004 -0.00002 0.00002 20 1PZ 0.00006 0.00004 0.44697 -0.25755 -0.32267 21 6 C 1S -0.02577 0.01980 0.00000 0.00000 0.00000 22 1PX -0.29237 -0.06104 0.00001 -0.00002 0.00000 23 1PY 0.00821 -0.28096 0.00000 0.00003 -0.00002 24 1PZ 0.00002 0.00009 0.44249 0.26524 0.32259 25 7 H 1S 0.02501 0.24152 -0.00002 -0.00004 0.00001 26 8 H 1S -0.02514 0.24152 -0.00002 -0.00004 0.00001 27 9 H 1S 0.23256 -0.14929 0.00001 0.00003 -0.00001 28 10 H 1S -0.23250 -0.14935 0.00002 0.00001 0.00001 29 11 C 1S -0.03693 -0.02483 0.00000 0.00000 0.00001 30 1PX -0.30500 0.02249 -0.00005 -0.00007 0.00007 31 1PY 0.06939 -0.20295 0.00009 0.00010 -0.00006 32 1PZ 0.00010 -0.00013 -0.34548 -0.35564 0.45581 33 12 H 1S 0.21117 -0.11546 0.00003 0.00005 -0.00001 34 13 C 1S 0.03693 -0.02482 0.00004 -0.00004 0.00006 35 1PX 0.30508 0.02270 -0.00005 0.00006 -0.00004 36 1PY 0.06926 0.20298 -0.00001 -0.00002 0.00000 37 1PZ -0.00006 0.00003 -0.35179 0.34948 -0.45564 38 14 H 1S 0.07535 0.16742 -0.00002 -0.00001 -0.00001 39 15 H 1S -0.21119 -0.11559 0.00002 -0.00001 0.00000 40 16 H 1S -0.07541 0.16738 -0.00004 -0.00005 0.00001 21 22 23 24 25 V V 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22 23 24 25 21 6 C 1S 1.10713 22 1PX 0.00000 1.04556 23 1PY 0.00000 0.00000 0.99086 24 1PZ 0.00000 0.00000 0.00000 0.99461 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84926 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.84926 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 1.12374 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07578 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.11882 32 1PZ 0.00000 1.04767 33 12 H 1S 0.00000 0.00000 0.84181 34 13 C 1S 0.00000 0.00000 0.00000 1.12370 35 1PX 0.00000 0.00000 0.00000 0.00000 1.07587 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.11880 37 1PZ 0.00000 1.04765 38 14 H 1S 0.00000 0.00000 0.84359 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.11380 2 1PX 0.97901 3 1PY 1.07028 4 1PZ 1.00632 5 2 C 1S 1.08951 6 1PX 0.94795 7 1PY 0.94901 8 1PZ 0.95141 9 3 C 1S 1.08956 10 1PX 0.94792 11 1PY 0.94899 12 1PZ 0.95140 13 4 C 1S 1.11380 14 1PX 0.97901 15 1PY 1.07029 16 1PZ 1.00634 17 5 C 1S 1.10713 18 1PX 1.04553 19 1PY 0.99088 20 1PZ 0.99460 21 6 C 1S 1.10713 22 1PX 1.04556 23 1PY 0.99086 24 1PZ 0.99461 25 7 H 1S 0.84926 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12374 30 1PX 1.07578 31 1PY 1.11882 32 1PZ 1.04767 33 12 H 1S 0.84181 34 13 C 1S 1.12370 35 1PX 1.07587 36 1PY 1.11880 37 1PZ 1.04765 38 14 H 1S 0.84359 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138159 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 0.849263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853874 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841808 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366025 0.000000 0.000000 0.000000 14 H 0.000000 0.843595 0.000000 0.000000 15 H 0.000000 0.000000 0.841788 0.000000 16 H 0.000000 0.000000 0.000000 0.843605 Mulliken charges: 1 1 C -0.169422 2 C 0.062125 3 C 0.062138 4 C -0.169435 5 C -0.138145 6 C -0.138159 7 H 0.150737 8 H 0.150737 9 H 0.146126 10 H 0.146127 11 C -0.366008 12 H 0.158192 13 C -0.366025 14 H 0.156405 15 H 0.158212 16 H 0.156395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018684 2 C 0.062125 3 C 0.062138 4 C -0.018698 5 C 0.007981 6 C 0.007968 11 C -0.051421 13 C -0.051408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= -0.0001 Z= 0.0004 Tot= 0.2467 N-N= 1.866666247148D+02 E-N=-3.231303146183D+02 KE=-2.480822591476D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086326 -1.081327 2 O -1.009411 -1.000122 3 O -0.986896 -0.982689 4 O -0.899557 -0.888588 5 O -0.832932 -0.832211 6 O -0.764130 -0.752326 7 O -0.716573 -0.712479 8 O -0.625628 -0.604294 9 O -0.602188 -0.556566 10 O -0.589335 -0.589832 11 O -0.524623 -0.505934 12 O -0.520461 -0.476460 13 O -0.503329 -0.506236 14 O -0.489487 -0.472686 15 O -0.483795 -0.468008 16 O -0.445084 -0.422622 17 O -0.423340 -0.419224 18 O -0.396353 -0.399899 19 O -0.394915 -0.395012 20 O -0.315703 -0.337597 21 V -0.025019 -0.291014 22 V 0.042000 -0.252203 23 V 0.042294 -0.247880 24 V 0.098304 -0.215644 25 V 0.143747 -0.196679 26 V 0.146435 -0.192310 27 V 0.157605 -0.207701 28 V 0.171050 -0.177265 29 V 0.192489 -0.180378 30 V 0.200488 -0.188848 31 V 0.201361 -0.206642 32 V 0.214881 -0.188865 33 V 0.217907 -0.200714 34 V 0.220572 -0.217471 35 V 0.222263 -0.214187 36 V 0.225207 -0.215796 37 V 0.227155 -0.182108 38 V 0.230281 -0.198169 39 V 0.231218 -0.221367 40 V 0.242844 -0.220058 Total kinetic energy from orbitals=-2.480822591476D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8|JEF15|30-Nov-2017|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||xylylene||0,1|C,-1.709282532,1.2887452737,0.0001202554|C,-0.2381 154114,1.2074236126,0.0007449258|C,0.51283036,2.4913960835,0.000210686 6|C,-0.2793507737,3.7337523607,-0.0010490808|C,-1.6260581395,3.7253469 112,-0.0016122826|C,-2.3622195609,2.4666079309,-0.000988722|H,-2.24614 99341,0.3400862232,0.0005876435|H,0.284243648,4.6667790059,-0.00149450 96|H,-2.2088555561,4.6448996162,-0.0025321259|H,-3.449403408,2.5237192 573,-0.0014623814|C,1.8553377478,2.5482553822,0.0008283887|H,2.4919246 371,1.6759008451,0.0018881696|C,0.3703949537,0.0096463062,0.0017758367 |H,-0.1640703729,-0.9282091926,0.0023594249|H,1.4428983498,-0.11729372 05,0.0025824695|H,2.4106811222,3.4739972643,0.0002714514||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2.430e-009|RMSF=4.137e-005|Di pole=-0.0837595,0.049034,0.000091|PG=C01 [X(C8H8)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 5 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:45:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.chk" -------- xylylene -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.709282532,1.2887452737,0.0001202554 C,0,-0.2381154114,1.2074236126,0.0007449258 C,0,0.51283036,2.4913960835,0.0002106866 C,0,-0.2793507737,3.7337523607,-0.0010490808 C,0,-1.6260581395,3.7253469112,-0.0016122826 C,0,-2.3622195609,2.4666079309,-0.000988722 H,0,-2.2461499341,0.3400862232,0.0005876435 H,0,0.284243648,4.6667790059,-0.0014945096 H,0,-2.2088555561,4.6448996162,-0.0025321259 H,0,-3.449403408,2.5237192573,-0.0014623814 C,0,1.8553377478,2.5482553822,0.0008283887 H,0,2.4919246371,1.6759008451,0.0018881696 C,0,0.3703949537,0.0096463062,0.0017758367 H,0,-0.1640703729,-0.9282091926,0.0023594249 H,0,1.4428983498,-0.1172937205,0.0025824695 H,0,2.4106811222,3.4739972643,0.0002714514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4874 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3437 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 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(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1653 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3426 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4921 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1578 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.096 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 122.7462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1549 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.7469 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.0982 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1658 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3426 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4916 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6784 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0083 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3133 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0085 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3137 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.6943 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 123.3843 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 112.9214 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 123.39 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 123.6821 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 112.9279 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0049 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9963 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9961 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 0.0027 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9991 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9994 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0066 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.9933 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.9945 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -0.0055 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) -0.0107 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -179.9805 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,14) 179.9881 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,15) 0.0183 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0045 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.9961 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) -179.9954 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) 0.0039 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) -0.0086 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,16) 179.9886 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) 179.9913 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,16) -0.0114 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9993 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9994 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0021 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9983 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9985 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709283 1.288745 0.000120 2 6 0 -0.238115 1.207424 0.000745 3 6 0 0.512830 2.491396 0.000211 4 6 0 -0.279351 3.733752 -0.001049 5 6 0 -1.626058 3.725347 -0.001612 6 6 0 -2.362220 2.466608 -0.000989 7 1 0 -2.246150 0.340086 0.000588 8 1 0 0.284244 4.666779 -0.001495 9 1 0 -2.208856 4.644900 -0.002532 10 1 0 -3.449403 2.523719 -0.001462 11 6 0 1.855338 2.548255 0.000828 12 1 0 2.491925 1.675901 0.001888 13 6 0 0.370395 0.009646 0.001776 14 1 0 -0.164070 -0.928209 0.002359 15 1 0 1.442898 -0.117294 0.002582 16 1 0 2.410681 3.473997 0.000271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526688 1.487449 0.000000 4 C 2.832449 2.526666 1.473432 0.000000 5 C 2.438023 2.875122 2.469308 1.346734 0.000000 6 C 1.346733 2.469285 2.875157 2.438031 1.458204 7 H 1.090037 2.187345 3.498586 3.922406 3.441585 8 H 3.922405 3.498572 2.187360 1.090036 2.129682 9 H 3.393133 3.962331 3.470614 2.133818 1.088683 10 H 2.133819 3.470592 3.962366 3.393142 2.183689 11 C 3.780593 2.486036 1.343711 2.441782 3.675006 12 H 4.219009 2.769944 2.140526 3.451772 4.599785 13 C 2.441548 1.343487 2.485834 3.780363 4.218088 14 H 2.702327 2.136917 3.485957 4.663388 4.877808 15 H 3.451550 2.140254 2.769530 4.218615 4.917764 16 H 4.663628 3.486184 2.137134 2.702544 4.044557 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012302 0.000000 9 H 2.183684 4.304976 2.493195 0.000000 10 H 1.088683 2.493206 4.304977 2.457309 0.000000 11 C 4.218348 4.658134 2.637515 4.573138 5.304798 12 H 4.918124 4.922779 3.717421 5.559884 6.001515 13 C 3.674759 2.637328 4.657931 5.304538 4.572902 14 H 4.044336 2.437956 5.612922 5.936389 4.765421 15 H 4.599509 3.717294 4.922382 6.001151 5.559639 16 H 4.878055 5.613152 2.438128 4.765621 5.936634 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 C 2.941019 2.697646 0.000000 14 H 4.020425 3.719637 1.079457 0.000000 15 H 2.697269 2.077499 1.079990 1.799981 0.000000 16 H 1.079539 1.799932 4.020510 5.099880 3.719406 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 0.690832 1.416133 0.000040 2 6 0 -0.620263 0.743840 -0.000037 3 6 0 -0.620531 -0.743609 -0.000001 4 6 0 0.690372 -1.416316 -0.000042 5 6 0 1.848736 -0.729378 -0.000021 6 6 0 1.848976 0.728826 0.000043 7 1 0 0.675519 2.506062 0.000078 8 1 0 0.674721 -2.506239 -0.000081 9 1 0 2.815960 -1.229086 -0.000041 10 1 0 2.816361 1.228222 0.000086 11 6 0 -1.750815 -1.470257 0.000068 12 1 0 -2.740654 -1.038442 0.000238 13 6 0 -1.750105 1.470762 -0.000113 14 1 0 -1.762038 2.550152 0.000048 15 1 0 -2.740059 1.039057 0.000135 16 1 0 -1.763019 -2.549727 -0.000083 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179283 2.3558078 1.3600968 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.305482813059 2.676102631349 0.000075484956 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 -1.172127383088 1.405654784030 -0.000070412631 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 -1.172633824418 -1.405216807063 -0.000001326828 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 1.304613569116 -2.676449697017 -0.000080167307 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 3.493604534413 -1.378324419149 -0.000040055566 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 3.494058046703 1.377281061256 0.000080828165 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 1.276546442632 4.735770918108 0.000146879427 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 1.275038387510 -4.736106110894 -0.000152909918 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 5.321393129527 -2.322636387843 -0.000077547334 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 5.322150593131 2.321004082284 0.000161955444 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 -3.308560554782 -2.778383540080 0.000129211053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -5.179086121587 -1.962371506149 0.000449106780 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 C13 Shell 13 SP 6 bf 34 - 37 -3.307218681310 2.779336518164 -0.000212857404 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 H14 Shell 14 S 6 bf 38 - 38 -3.329770129735 4.819089104130 0.000090443445 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 -5.177960735910 1.963533065255 0.000254911934 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 -3.331622683726 -4.818286353831 -0.000157066405 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 186.6666247148 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\xylylene.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=898255. 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) = 0.872905339835E-01 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.96D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.28D-09 Max=6.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48379 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22716 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89956 -0.83293 1 1 C 1S 0.35022 0.13677 0.37821 0.28293 -0.21150 2 1PX -0.00348 0.17987 -0.03884 0.19290 0.15748 3 1PY -0.11791 -0.05535 -0.00097 -0.01407 0.01199 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 5 2 C 1S 0.39208 -0.30130 0.30377 -0.14467 -0.16615 6 1PX 0.05116 0.18274 0.00303 0.16517 -0.24530 7 1PY -0.04417 0.01613 0.20411 -0.09613 0.06981 8 1PZ 0.00001 0.00000 0.00000 0.00001 -0.00001 9 3 C 1S 0.39187 -0.30040 -0.30481 0.14491 -0.16613 10 1PX 0.05122 0.18263 -0.00253 -0.16520 -0.24532 11 1PY 0.04428 -0.01679 0.20398 -0.09602 -0.06974 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 13 4 C 1S 0.35009 0.13764 -0.37805 -0.28288 -0.21151 14 1PX -0.00338 0.17971 0.03934 -0.19301 0.15746 15 1PY 0.11791 0.05529 -0.00091 -0.01400 -0.01204 16 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.33429 0.36976 -0.17306 -0.28924 0.28442 18 1PX -0.11559 -0.02847 0.08442 0.07219 0.19077 19 1PY 0.04676 0.06050 0.11968 0.18977 0.12389 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 21 6 C 1S 0.33433 0.36942 0.17390 0.28910 0.28444 22 1PX -0.11564 -0.02830 -0.08437 -0.07218 0.19073 23 1PY -0.04670 -0.06073 0.11957 0.18982 -0.12394 24 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 7 H 1S 0.10976 0.03166 0.17485 0.11644 -0.08726 26 8 H 1S 0.10970 0.03207 -0.17482 -0.11642 -0.08727 27 9 H 1S 0.09872 0.14321 -0.06967 -0.14226 0.19344 28 10 H 1S 0.09873 0.14307 0.07002 0.14218 0.19346 29 11 C 1S 0.18938 -0.33408 -0.30743 0.34895 0.29563 30 1PX 0.08804 -0.06581 -0.11083 0.03695 -0.10975 31 1PY 0.06200 -0.08580 -0.00865 0.00933 -0.00964 32 1PZ -0.00001 0.00001 0.00001 0.00000 0.00001 33 12 H 1S 0.06824 -0.14949 -0.09105 0.13849 0.19994 34 13 C 1S 0.18963 -0.33508 0.30645 -0.34878 0.29553 35 1PX 0.08812 -0.06612 0.11064 -0.03691 -0.10977 36 1PY -0.06206 0.08589 -0.00841 0.00930 0.00967 37 1PZ 0.00001 -0.00002 0.00002 -0.00002 0.00003 38 14 H 1S 0.06314 -0.11421 0.13943 -0.15521 0.14324 39 15 H 1S 0.06832 -0.14980 0.09058 -0.13839 0.19989 40 16 H 1S 0.06304 -0.11378 -0.13975 0.15526 0.14328 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62563 -0.60219 -0.58934 1 1 C 1S 0.27470 -0.14270 0.00853 0.07173 -0.17406 2 1PX 0.03761 0.28509 -0.06658 0.28404 0.02416 3 1PY 0.20849 -0.01811 0.28323 0.09927 -0.21998 4 1PZ 0.00001 0.00001 0.00000 0.00002 -0.00003 5 2 C 1S -0.22569 -0.19674 0.09982 -0.02525 0.21249 6 1PX 0.03492 -0.16374 -0.13658 -0.17021 -0.14834 7 1PY 0.30887 -0.11165 0.08513 -0.25904 0.08065 8 1PZ 0.00000 0.00000 -0.00002 0.00001 -0.00005 9 3 C 1S -0.22573 0.19670 0.09981 -0.02544 -0.21255 10 1PX 0.03478 0.16364 -0.13664 -0.16999 0.14850 11 1PY -0.30884 -0.11177 -0.08509 0.25915 0.08037 12 1PZ 0.00000 -0.00001 -0.00001 0.00002 -0.00004 13 4 C 1S 0.27469 0.14278 0.00852 0.07179 0.17402 14 1PX 0.03763 -0.28506 -0.06666 0.28400 -0.02440 15 1PY -0.20849 -0.01811 -0.28323 -0.09948 -0.21989 16 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 17 5 C 1S -0.09115 -0.23900 0.02954 -0.02959 -0.18602 18 1PX -0.10729 -0.08583 0.35382 -0.11246 -0.14405 19 1PY -0.20442 0.14433 -0.13968 -0.30643 0.08117 20 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 21 6 C 1S -0.09122 0.23900 0.02954 -0.02949 0.18604 22 1PX -0.10724 0.08587 0.35385 -0.11231 0.14411 23 1PY 0.20441 0.14438 0.13956 0.30651 0.08090 24 1PZ 0.00001 0.00001 0.00001 0.00002 0.00000 25 7 H 1S 0.25026 -0.07860 0.18664 0.09011 -0.24465 26 8 H 1S 0.25024 0.07869 0.18666 0.09023 0.24458 27 9 H 1S -0.04314 -0.19634 0.26435 0.01014 -0.20810 28 10 H 1S -0.04319 0.19636 0.26434 0.01023 0.20806 29 11 C 1S 0.17157 -0.25636 -0.08901 -0.03317 0.03285 30 1PX -0.05840 0.21610 0.26020 -0.18573 -0.26356 31 1PY -0.17946 0.06770 0.09439 0.29025 -0.24927 32 1PZ 0.00000 -0.00001 -0.00003 0.00004 -0.00001 33 12 H 1S 0.07733 -0.21249 -0.18365 0.17963 0.11025 34 13 C 1S 0.17149 0.25638 -0.08907 -0.03318 -0.03285 35 1PX -0.05829 -0.21611 0.26020 -0.18568 0.26360 36 1PY 0.17954 0.06779 -0.09454 -0.29050 -0.24918 37 1PZ 0.00002 0.00003 -0.00003 0.00002 -0.00004 38 14 H 1S 0.18707 0.16683 -0.10414 -0.19953 -0.19275 39 15 H 1S 0.07722 0.21248 -0.18366 0.17964 -0.11035 40 16 H 1S 0.18707 -0.16678 -0.10405 -0.19933 0.19285 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48379 1 1 C 1S -0.06597 -0.02590 -0.07049 0.00006 -0.07027 2 1PX -0.03297 0.20799 -0.10462 -0.00013 0.19895 3 1PY 0.45483 -0.05450 -0.10558 0.00012 -0.16513 4 1PZ 0.00001 -0.00004 0.00010 0.36471 0.00028 5 2 C 1S -0.04422 -0.05562 -0.00971 -0.00003 0.06539 6 1PX -0.17397 -0.31512 0.15103 -0.00008 -0.01681 7 1PY 0.01929 0.23695 0.04277 0.00018 -0.17643 8 1PZ -0.00002 -0.00009 0.00015 0.41195 0.00029 9 3 C 1S 0.04427 -0.05555 0.00973 -0.00008 0.06537 10 1PX 0.17429 -0.31497 -0.15132 0.00004 -0.01680 11 1PY 0.01946 -0.23687 0.04271 -0.00018 0.17645 12 1PZ -0.00001 -0.00003 0.00019 0.41182 0.00027 13 4 C 1S 0.06600 -0.02590 0.07045 0.00003 -0.07026 14 1PX 0.03291 0.20798 0.10482 -0.00014 0.19907 15 1PY 0.45476 0.05497 -0.10556 -0.00009 0.16505 16 1PZ 0.00002 -0.00002 0.00012 0.36465 0.00027 17 5 C 1S 0.02979 0.05122 -0.06316 0.00003 -0.01585 18 1PX -0.30919 -0.28038 -0.13724 0.00000 -0.01307 19 1PY 0.02600 0.07389 0.01607 0.00027 -0.39482 20 1PZ 0.00000 -0.00002 0.00012 0.35647 0.00026 21 6 C 1S -0.02983 0.05113 0.06320 0.00001 -0.01584 22 1PX 0.30948 -0.28019 0.13704 -0.00004 -0.01287 23 1PY 0.02597 -0.07379 0.01608 -0.00030 0.39483 24 1PZ 0.00001 -0.00004 0.00011 0.35650 0.00030 25 7 H 1S 0.29608 -0.06016 -0.10468 0.00013 -0.16440 26 8 H 1S -0.29602 -0.06054 0.10461 0.00008 -0.16438 27 9 H 1S -0.19259 -0.18442 -0.13442 -0.00008 0.12219 28 10 H 1S 0.19278 -0.18433 0.13432 -0.00012 0.12225 29 11 C 1S 0.02309 0.02346 0.03966 -0.00003 0.02881 30 1PX -0.14719 0.33694 -0.17525 0.00005 0.13747 31 1PY -0.02955 0.12008 0.45652 0.00002 -0.29353 32 1PZ 0.00001 -0.00006 0.00019 0.26502 0.00012 33 12 H 1S 0.09675 -0.18696 0.24673 0.00001 -0.18455 34 13 C 1S -0.02313 0.02342 -0.03965 -0.00004 0.02880 35 1PX 0.14686 0.33684 0.17566 -0.00011 0.13751 36 1PY -0.02949 -0.12057 0.45624 -0.00042 0.29344 37 1PZ -0.00002 -0.00008 0.00008 0.26519 0.00018 38 14 H 1S -0.02594 -0.08312 0.30737 -0.00031 0.23304 39 15 H 1S -0.09657 -0.18683 -0.24685 0.00021 -0.18454 40 16 H 1S 0.02599 -0.08282 -0.30756 -0.00006 0.23310 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.02344 -0.02988 0.00002 0.00000 0.00001 2 1PX 0.34210 0.11543 -0.00006 -0.00001 -0.00002 3 1PY 0.04986 0.29125 -0.00005 -0.00006 -0.00001 4 1PZ 0.00002 0.00013 0.22184 0.43212 0.36634 5 2 C 1S -0.06393 0.02316 -0.00001 -0.00001 0.00000 6 1PX -0.29203 -0.12208 0.00007 -0.00003 0.00002 7 1PY -0.01277 -0.37170 0.00004 0.00009 -0.00002 8 1PZ -0.00004 0.00005 -0.36332 0.34645 -0.23233 9 3 C 1S 0.06394 0.02316 0.00000 0.00000 0.00000 10 1PX 0.29203 -0.12186 -0.00002 0.00002 0.00000 11 1PY -0.01300 0.37176 -0.00005 -0.00008 0.00001 12 1PZ 0.00004 -0.00009 -0.35712 -0.35288 0.23249 13 4 C 1S 0.02342 -0.02986 0.00001 0.00002 -0.00001 14 1PX -0.34205 0.11524 -0.00001 -0.00006 0.00002 15 1PY 0.05010 -0.29129 0.00001 0.00007 0.00000 16 1PZ 0.00007 -0.00003 0.22926 -0.42828 -0.36635 17 5 C 1S 0.02577 0.01980 0.00000 0.00000 0.00000 18 1PX 0.29236 -0.06086 0.00000 0.00002 0.00000 19 1PY 0.00794 0.28099 -0.00004 -0.00002 0.00002 20 1PZ 0.00006 0.00004 0.44697 -0.25755 -0.32267 21 6 C 1S -0.02577 0.01980 0.00000 0.00000 0.00000 22 1PX -0.29237 -0.06104 0.00001 -0.00002 0.00000 23 1PY 0.00821 -0.28096 0.00000 0.00003 -0.00002 24 1PZ 0.00002 0.00009 0.44249 0.26524 0.32259 25 7 H 1S 0.02501 0.24152 -0.00002 -0.00004 0.00001 26 8 H 1S -0.02514 0.24152 -0.00002 -0.00004 0.00001 27 9 H 1S 0.23256 -0.14929 0.00001 0.00003 -0.00001 28 10 H 1S -0.23250 -0.14935 0.00002 0.00001 0.00001 29 11 C 1S -0.03693 -0.02483 0.00000 0.00000 0.00001 30 1PX -0.30500 0.02249 -0.00005 -0.00007 0.00007 31 1PY 0.06939 -0.20295 0.00009 0.00010 -0.00006 32 1PZ 0.00010 -0.00013 -0.34548 -0.35564 0.45581 33 12 H 1S 0.21117 -0.11546 0.00003 0.00005 -0.00001 34 13 C 1S 0.03693 -0.02482 0.00004 -0.00004 0.00006 35 1PX 0.30508 0.02270 -0.00005 0.00006 -0.00004 36 1PY 0.06926 0.20298 -0.00001 -0.00002 0.00000 37 1PZ -0.00006 0.00003 -0.35179 0.34948 -0.45564 38 14 H 1S 0.07535 0.16742 -0.00002 -0.00001 -0.00001 39 15 H 1S -0.21119 -0.11559 0.00002 -0.00001 0.00000 40 16 H 1S -0.07541 0.16738 -0.00004 -0.00005 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00001 0.00000 0.00001 0.00001 -0.06725 2 1PX 0.00002 -0.00001 -0.00002 -0.00001 0.08141 3 1PY 0.00002 -0.00002 -0.00002 0.00001 0.18336 4 1PZ -0.36674 0.43166 0.23865 -0.34505 0.00002 5 2 C 1S 0.00001 0.00001 0.00000 0.00001 -0.11683 6 1PX 0.00001 0.00002 -0.00002 -0.00004 0.11682 7 1PY -0.00001 -0.00003 -0.00001 -0.00001 0.49720 8 1PZ -0.24645 -0.36573 0.36332 0.44474 0.00000 9 3 C 1S 0.00000 -0.00001 0.00000 0.00000 0.11682 10 1PX -0.00001 -0.00001 -0.00002 -0.00003 -0.11663 11 1PY 0.00000 -0.00002 -0.00001 -0.00002 0.49727 12 1PZ -0.24658 -0.38191 -0.34633 -0.44463 -0.00003 13 4 C 1S -0.00001 -0.00001 0.00000 0.00000 0.06727 14 1PX 0.00001 0.00002 0.00000 0.00000 -0.08135 15 1PY 0.00001 -0.00002 0.00001 -0.00002 0.18339 16 1PZ -0.36674 0.42050 -0.25786 0.34500 0.00002 17 5 C 1S 0.00000 0.00000 0.00000 0.00001 0.08023 18 1PX 0.00000 0.00000 0.00000 -0.00001 0.02053 19 1PY -0.00002 0.00001 -0.00002 0.00001 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0.00394 -0.00162 -0.00006 0.00000 -0.00729 30 1PX 0.00618 -0.00149 -0.00294 0.00000 -0.00702 31 1PY 0.00521 -0.00186 -0.00257 0.00000 -0.00751 32 1PZ 0.00000 0.00000 0.00000 -0.01138 0.00000 33 12 H 1S -0.00208 0.00035 0.00314 0.00000 -0.00339 34 13 C 1S 0.02297 -0.02893 0.01559 0.00003 -0.01068 35 1PX 0.02520 -0.02906 0.01908 -0.00001 -0.00544 36 1PY -0.00932 0.01445 -0.00759 0.00000 0.00939 37 1PZ 0.00000 0.00000 0.00001 -0.23083 -0.00001 38 14 H 1S 0.00485 -0.00625 0.00096 -0.00001 0.01944 39 15 H 1S -0.00722 0.01104 -0.00431 -0.00001 0.00439 40 16 H 1S -0.00149 0.00150 -0.00132 0.00000 0.00982 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S -0.01496 0.85387 28 10 H 1S -0.01328 -0.01095 0.85387 29 11 C 1S -0.01068 -0.00683 0.00533 1.12374 30 1PX -0.00545 -0.01077 0.00575 -0.05136 1.07578 31 1PY -0.00939 -0.00358 0.00317 -0.03326 -0.05270 32 1PZ 0.00001 0.00000 0.00000 0.00001 0.00000 33 12 H 1S 0.00439 0.01168 0.00070 0.55485 -0.72877 34 13 C 1S -0.00729 0.00533 -0.00683 -0.02105 0.01375 35 1PX -0.00701 0.00574 -0.01077 0.01376 -0.02518 36 1PY 0.00752 -0.00317 0.00358 0.01394 -0.00834 37 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 38 14 H 1S 0.00983 -0.00060 -0.00425 0.00747 -0.00636 39 15 H 1S -0.00339 0.00070 0.01168 0.00086 -0.00182 40 16 H 1S 0.01944 -0.00425 -0.00060 0.55662 0.02334 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04767 33 12 H 1S 0.35170 0.00011 0.84181 34 13 C 1S -0.01395 0.00003 0.00085 1.12370 35 1PX 0.00835 -0.00001 -0.00181 -0.05137 1.07587 36 1PY 0.00449 0.00000 -0.01322 0.03330 0.05269 37 1PZ 0.00003 -0.28032 0.00000 -0.00004 0.00000 38 14 H 1S 0.00332 -0.00001 -0.00135 0.55665 0.02350 39 15 H 1S 0.01324 -0.00001 0.04350 0.55478 -0.72889 40 16 H 1S -0.80881 -0.00009 0.00500 0.00747 -0.00637 36 37 38 39 40 36 1PY 1.11880 37 1PZ 0.00000 1.04765 38 14 H 1S 0.80878 0.00006 0.84359 39 15 H 1S -0.35153 0.00011 0.00500 0.84179 40 16 H 1S -0.00332 0.00000 0.00572 -0.00135 0.84360 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11380 2 1PX 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0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 11 12 13 14 15 11 1PY 0.94899 12 1PZ 0.00000 0.95140 13 4 C 1S 0.00000 0.00000 1.11380 14 1PX 0.00000 0.00000 0.00000 0.97901 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07029 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 16 17 18 19 20 16 1PZ 1.00634 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04553 19 1PY 0.00000 0.00000 0.00000 0.99088 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99460 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.10713 22 1PX 0.00000 1.04556 23 1PY 0.00000 0.00000 0.99086 24 1PZ 0.00000 0.00000 0.00000 0.99461 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84926 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.84926 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 1.12374 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07578 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.11882 32 1PZ 0.00000 1.04767 33 12 H 1S 0.00000 0.00000 0.84181 34 13 C 1S 0.00000 0.00000 0.00000 1.12370 35 1PX 0.00000 0.00000 0.00000 0.00000 1.07587 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.11880 37 1PZ 0.00000 1.04765 38 14 H 1S 0.00000 0.00000 0.84359 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.11380 2 1PX 0.97901 3 1PY 1.07028 4 1PZ 1.00632 5 2 C 1S 1.08951 6 1PX 0.94795 7 1PY 0.94901 8 1PZ 0.95141 9 3 C 1S 1.08956 10 1PX 0.94792 11 1PY 0.94899 12 1PZ 0.95140 13 4 C 1S 1.11380 14 1PX 0.97901 15 1PY 1.07029 16 1PZ 1.00634 17 5 C 1S 1.10713 18 1PX 1.04553 19 1PY 0.99088 20 1PZ 0.99460 21 6 C 1S 1.10713 22 1PX 1.04556 23 1PY 0.99086 24 1PZ 0.99461 25 7 H 1S 0.84926 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12374 30 1PX 1.07578 31 1PY 1.11882 32 1PZ 1.04767 33 12 H 1S 0.84181 34 13 C 1S 1.12370 35 1PX 1.07587 36 1PY 1.11880 37 1PZ 1.04765 38 14 H 1S 0.84359 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138159 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 0.849263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853874 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841808 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366025 0.000000 0.000000 0.000000 14 H 0.000000 0.843595 0.000000 0.000000 15 H 0.000000 0.000000 0.841788 0.000000 16 H 0.000000 0.000000 0.000000 0.843605 Mulliken charges: 1 1 C -0.169422 2 C 0.062125 3 C 0.062138 4 C -0.169435 5 C -0.138145 6 C -0.138159 7 H 0.150737 8 H 0.150737 9 H 0.146126 10 H 0.146127 11 C -0.366008 12 H 0.158192 13 C -0.366025 14 H 0.156405 15 H 0.158212 16 H 0.156395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018684 2 C 0.062125 3 C 0.062138 4 C -0.018698 5 C 0.007981 6 C 0.007968 11 C -0.051421 13 C -0.051408 APT charges: 1 1 C -0.193720 2 C 0.072285 3 C 0.072246 4 C -0.193733 5 C -0.153126 6 C -0.153151 7 H 0.172886 8 H 0.172875 9 H 0.178362 10 H 0.178363 11 C -0.463345 12 H 0.165560 13 C -0.463358 14 H 0.221142 15 H 0.165541 16 H 0.221125 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020834 2 C 0.072285 3 C 0.072246 4 C -0.020858 5 C 0.025235 6 C 0.025211 11 C -0.076660 13 C -0.076674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= -0.0001 Z= 0.0004 Tot= 0.2467 N-N= 1.866666247148D+02 E-N=-3.231303146186D+02 KE=-2.480822591476D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086326 -1.081327 2 O -1.009411 -1.000122 3 O -0.986896 -0.982689 4 O -0.899557 -0.888588 5 O -0.832932 -0.832211 6 O -0.764130 -0.752326 7 O -0.716573 -0.712479 8 O -0.625628 -0.604294 9 O -0.602188 -0.556566 10 O -0.589335 -0.589832 11 O -0.524623 -0.505934 12 O -0.520461 -0.476460 13 O -0.503329 -0.506236 14 O -0.489487 -0.472686 15 O -0.483795 -0.468008 16 O -0.445084 -0.422622 17 O -0.423340 -0.419224 18 O -0.396353 -0.399899 19 O -0.394915 -0.395012 20 O -0.315703 -0.337597 21 V -0.025019 -0.291014 22 V 0.042000 -0.252203 23 V 0.042294 -0.247880 24 V 0.098304 -0.215644 25 V 0.143747 -0.196679 26 V 0.146435 -0.192310 27 V 0.157605 -0.207701 28 V 0.171050 -0.177265 29 V 0.192489 -0.180378 30 V 0.200488 -0.188848 31 V 0.201361 -0.206642 32 V 0.214881 -0.188865 33 V 0.217907 -0.200714 34 V 0.220572 -0.217471 35 V 0.222263 -0.214187 36 V 0.225207 -0.215796 37 V 0.227155 -0.182108 38 V 0.230281 -0.198169 39 V 0.231218 -0.221367 40 V 0.242844 -0.220058 Total kinetic energy from orbitals=-2.480822591476D+01 Exact polarizability: 107.318 0.011 101.899 0.001 -0.003 13.023 Approx polarizability: 84.767 0.004 65.481 0.001 -0.001 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6564 -0.5464 -0.0031 0.0532 0.7200 2.7702 Low frequencies --- 8.3102 194.4102 337.1212 Diagonal vibrational polarizability: 2.6907661 2.6605790 10.8026361 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 -- 6.6779 194.4101 337.1212 Red. masses -- 3.1294 3.1730 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8163 0.0686 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 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.2677 410.9516 419.8413 Red. masses -- 2.0940 2.2751 2.9203 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3214 2.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 13 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5160 553.9503 576.4198 Red. masses -- 4.7292 6.8551 1.0733 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4045 0.8632 12.3133 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 13 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 14 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.44 15 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 16 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9455 707.7454 805.4776 Red. masses -- 1.1188 2.6664 1.2631 Frc consts -- 0.2333 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.5966 836.6553 895.7812 Red. masses -- 5.9971 3.4509 1.5249 Frc consts -- 2.3619 1.4232 0.7209 IR Inten -- 1.9300 0.7512 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 13 6 0.15 -0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 14 1 0.01 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 15 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 16 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4617 954.1355 958.9142 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8393 0.7853 IR Inten -- 5.9348 2.6788 0.0361 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 0.00 0.00 0.00 0.54 8 1 0.06 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.08 0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 10 1 0.08 -0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.27 -0.45 0.00 0.25 0.41 0.00 0.00 0.00 -0.10 13 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 14 1 0.42 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.44 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 0.04 0.00 -0.42 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7611 1029.2233 1036.8130 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0026 187.9402 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 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -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 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.48 16 1 0.00 0.00 0.05 0.00 0.00 -0.48 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1134 1163.6134 1194.5551 Red. masses -- 1.8783 1.4191 1.0639 Frc consts -- 1.3369 1.1321 0.8944 IR Inten -- 3.3470 16.1392 3.3852 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 13 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0571 1314.9616 1330.0976 Red. masses -- 1.3564 1.2500 1.1721 Frc consts -- 1.2850 1.2734 1.2217 IR Inten -- 0.0113 7.4030 33.1790 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 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 8 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 9 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 10 1 0.00 -0.04 0.00 0.17 -0.33 0.00 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 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 13 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 14 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6298 1378.1167 1414.9042 Red. masses -- 1.5155 1.7718 6.0129 Frc consts -- 1.6385 1.9826 7.0923 IR Inten -- 2.0695 4.0709 23.3510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 0.07 -0.01 0.00 -0.19 -0.13 0.00 2 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 -0.07 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 0.00 5 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 6 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 7 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 8 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 9 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 10 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 12 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 13 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 14 1 -0.34 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 15 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 16 1 0.34 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.8196 1748.2209 1748.9884 Red. masses -- 10.1087 9.6194 9.5766 Frc consts -- 17.5343 17.3216 17.2599 IR Inten -- 0.3023 1.1475 1.0824 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.18 0.00 -0.08 0.02 0.00 0.22 -0.13 0.00 2 6 -0.14 0.08 0.00 0.06 -0.11 0.00 0.47 -0.34 0.00 3 6 -0.14 -0.08 0.00 0.48 0.35 0.00 -0.01 0.06 0.00 4 6 0.40 0.18 0.00 0.20 0.12 0.00 -0.12 -0.04 0.00 5 6 -0.31 -0.30 0.00 -0.24 -0.17 0.00 0.12 0.04 0.00 6 6 -0.31 0.30 0.00 0.08 -0.01 0.00 -0.26 0.18 0.00 7 1 -0.04 -0.16 0.00 0.06 0.01 0.00 0.10 -0.13 0.00 8 1 -0.04 0.16 0.00 0.11 0.12 0.00 0.05 -0.03 0.00 9 1 -0.22 -0.05 0.00 -0.09 0.12 0.00 -0.02 -0.14 0.00 10 1 -0.22 0.05 0.00 -0.04 0.12 0.00 -0.09 -0.15 0.00 11 6 0.07 0.06 0.00 -0.42 -0.27 0.00 0.01 -0.01 0.00 12 1 0.03 -0.01 0.00 -0.24 0.13 0.00 0.01 -0.01 0.00 13 6 0.07 -0.06 0.00 -0.05 0.04 0.00 -0.41 0.26 0.00 14 1 0.01 -0.06 0.00 -0.04 0.03 0.00 0.01 0.25 0.00 15 1 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.24 -0.13 0.00 16 1 0.01 0.06 0.00 0.00 -0.26 0.00 -0.04 0.00 0.00 34 35 36 A A A Frequencies -- 1766.0463 2726.9040 2727.0173 Red. masses -- 9.7936 1.0953 1.0944 Frc consts -- 17.9968 4.7989 4.7953 IR Inten -- 0.0380 41.8453 38.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.29 0.18 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 -0.11 -0.15 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 8 1 0.10 -0.15 0.00 0.00 0.10 0.00 0.00 0.05 0.00 9 1 0.04 -0.20 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 10 1 -0.03 -0.20 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 11 6 -0.18 -0.11 0.00 -0.05 0.07 0.00 -0.02 0.02 0.00 12 1 -0.09 0.04 0.00 0.66 -0.24 0.00 0.21 -0.08 0.00 13 6 0.19 -0.12 0.00 -0.02 -0.02 0.00 0.05 0.07 0.00 14 1 -0.02 -0.13 0.00 -0.02 0.20 0.00 0.05 -0.62 0.00 15 1 0.10 0.05 0.00 0.22 0.08 0.00 -0.66 -0.24 0.00 16 1 0.02 -0.12 0.00 -0.05 -0.62 0.00 -0.02 -0.21 0.00 37 38 39 A A A Frequencies -- 2744.9801 2748.5929 2755.6181 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.6842 39.0498 98.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 -0.04 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 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 8 1 0.01 0.54 0.00 -0.01 -0.60 0.00 -0.01 -0.44 0.00 9 1 0.40 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 10 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2764.4405 2781.9343 2788.7034 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8077 4.8320 IR Inten -- 190.4865 238.8398 115.3480 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 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 10 1 0.54 0.27 0.00 -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 1 0.07 -0.03 0.00 -0.44 0.19 0.00 -0.42 0.18 0.00 13 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 14 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.43 -0.18 0.00 16 1 0.00 0.06 0.00 -0.01 -0.53 0.00 -0.01 -0.52 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83946 766.081671326.92113 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21793 2.35581 1.36010 Zero-point vibrational energy 325784.9 (Joules/Mol) 77.86446 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.61 279.71 485.04 555.75 591.27 (Kelvin) 604.06 681.28 797.01 829.34 855.99 1018.29 1158.90 1176.34 1203.76 1288.83 1368.94 1372.79 1379.66 1415.41 1480.82 1491.74 1581.38 1674.18 1718.70 1824.45 1891.93 1913.71 1949.01 1982.80 2035.73 2468.68 2515.30 2516.40 2540.94 3923.40 3923.56 3949.41 3954.61 3964.71 3977.41 4002.58 4012.32 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090888 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.178179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 86.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.193 Vibration 1 0.593 1.987 8.813 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.156418D-41 -41.805712 -96.261209 Total V=0 0.185894D+16 15.269264 35.158780 Vib (Bot) 0.138696D-54 -54.857935 -126.315063 Vib (Bot) 1 0.310302D+02 1.491785 3.434962 Vib (Bot) 2 0.102781D+01 0.011911 0.027427 Vib (Bot) 3 0.551795D+00 -0.258222 -0.594578 Vib (Bot) 4 0.466022D+00 -0.331594 -0.763523 Vib (Bot) 5 0.430212D+00 -0.366318 -0.843478 Vib (Bot) 6 0.418279D+00 -0.378534 -0.871607 Vib (Bot) 7 0.355160D+00 -0.449576 -1.035188 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265062 Vib (Bot) 9 0.265307D+00 -0.576251 -1.326868 Vib (Bot) 10 0.252284D+00 -0.598110 -1.377198 Vib (V=0) 0.164832D+03 2.217041 5.104926 Vib (V=0) 1 0.315343D+02 1.498783 3.451075 Vib (V=0) 2 0.164297D+01 0.215630 0.496507 Vib (V=0) 3 0.124463D+01 0.095041 0.218841 Vib (V=0) 4 0.118350D+01 0.073169 0.168479 Vib (V=0) 5 0.115961D+01 0.064311 0.148082 Vib (V=0) 6 0.115189D+01 0.061410 0.141402 Vib (V=0) 7 0.111330D+01 0.046613 0.107330 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106603D+01 0.027769 0.063940 Vib (V=0) 10 0.106004D+01 0.025323 0.058309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270287D+06 5.431826 12.507241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011603 -0.000005163 -0.000005591 2 6 -0.000047395 0.000101436 0.000000494 3 6 0.000151592 0.000026314 -0.000001844 4 6 0.000030770 -0.000007081 -0.000002763 5 6 -0.000024939 -0.000013571 0.000000758 6 6 -0.000002210 0.000028359 -0.000000645 7 1 0.000007131 -0.000002249 0.000000384 8 1 0.000006946 -0.000006132 -0.000000084 9 1 0.000000203 0.000003349 -0.000000002 10 1 -0.000002596 -0.000001242 0.000000677 11 6 -0.000134549 0.000023318 -0.000003140 12 1 -0.000018856 -0.000017469 -0.000002549 13 6 0.000098102 -0.000103313 0.000036866 14 1 -0.000017975 -0.000018453 -0.000012361 15 1 -0.000006778 0.000001955 -0.000015196 16 1 -0.000027846 -0.000010057 0.000004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151592 RMS 0.000041374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181266 RMS 0.000028565 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08569 0.08590 Eigenvalues --- 0.10410 0.10590 0.10774 0.10935 0.11210 Eigenvalues --- 0.11224 0.14609 0.14737 0.15350 0.16556 Eigenvalues --- 0.18514 0.26235 0.26377 0.26900 0.26946 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38723 0.39901 0.42608 0.66349 0.71795 Eigenvalues --- 0.75011 0.76599 Angle between quadratic step and forces= 59.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012251 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00001 0.00000 0.00001 0.00001 2.78435 R2 2.54496 0.00002 0.00000 0.00003 0.00003 2.54499 R3 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R4 2.81087 0.00000 0.00000 0.00001 0.00001 2.81089 R5 2.53882 0.00014 0.00000 0.00020 0.00020 2.53902 R6 2.78438 -0.00002 0.00000 -0.00003 -0.00003 2.78435 R7 2.53925 -0.00018 0.00000 -0.00023 -0.00023 2.53902 R8 2.54496 0.00002 0.00000 0.00003 0.00003 2.54499 R9 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R10 2.75561 -0.00001 0.00000 -0.00003 -0.00003 2.75557 R11 2.05731 0.00000 0.00000 0.00001 0.00001 2.05732 R12 2.05731 0.00000 0.00000 0.00001 0.00001 2.05732 R13 2.04077 0.00000 0.00000 0.00005 0.00005 2.04082 R14 2.04003 -0.00002 0.00000 -0.00007 -0.00007 2.03996 R15 2.03988 0.00002 0.00000 0.00008 0.00008 2.03996 R16 2.04088 -0.00001 0.00000 -0.00006 -0.00006 2.04082 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03056 -0.00001 0.00000 -0.00006 -0.00006 2.03050 A3 2.12044 0.00001 0.00000 0.00006 0.00006 2.12050 A4 2.04479 -0.00001 0.00000 -0.00003 -0.00003 2.04476 A5 2.09607 0.00001 0.00000 0.00005 0.00005 2.09612 A6 2.14233 0.00000 0.00000 -0.00002 -0.00002 2.14230 A7 2.04474 0.00002 0.00000 0.00002 0.00002 2.04476 A8 2.14234 -0.00001 0.00000 -0.00003 -0.00003 2.14230 A9 2.09611 -0.00001 0.00000 0.00001 0.00001 2.09612 A10 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03056 -0.00001 0.00000 -0.00006 -0.00006 2.03050 A12 2.12043 0.00001 0.00000 0.00007 0.00007 2.12050 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.12945 0.00000 0.00000 -0.00003 -0.00003 2.12942 A15 2.04750 0.00000 0.00000 0.00003 0.00003 2.04754 A16 2.10623 0.00000 0.00000 0.00001 0.00001 2.10623 A17 2.12945 0.00000 0.00000 -0.00003 -0.00003 2.12942 A18 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A19 2.15887 -0.00002 0.00000 -0.00021 -0.00021 2.15867 A20 2.15346 -0.00001 0.00000 -0.00004 -0.00004 2.15342 A21 1.97085 0.00003 0.00000 0.00025 0.00025 1.97110 A22 2.15356 -0.00001 0.00000 -0.00014 -0.00014 2.15342 A23 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97096 0.00001 0.00000 0.00013 0.00013 1.97110 D1 0.00008 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D3 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D10 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D11 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D12 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D13 -0.00019 0.00001 0.00000 0.00019 0.00019 0.00000 D14 -3.14125 -0.00001 0.00000 -0.00034 -0.00034 -3.14159 D15 3.14138 0.00001 0.00000 0.00021 0.00021 -3.14159 D16 0.00032 -0.00001 0.00000 -0.00032 -0.00032 0.00000 D17 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D18 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D19 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D20 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D21 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D22 3.14139 0.00000 0.00000 0.00020 0.00020 3.14159 D23 3.14144 0.00000 0.00000 0.00015 0.00015 -3.14159 D24 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D31 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.454409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4874 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3437 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(13,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3426 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1578 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.096 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.7462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1549 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.7469 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.0982 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1658 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3426 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4916 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6784 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0083 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3133 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0085 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3137 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6943 -DE/DX = 0.0 ! ! A20 A(3,11,16) 123.3843 -DE/DX = 0.0 ! ! A21 A(12,11,16) 112.9214 -DE/DX = 0.0 ! ! A22 A(2,13,14) 123.39 -DE/DX = 0.0 ! ! A23 A(2,13,15) 123.6821 -DE/DX = 0.0 ! ! A24 A(14,13,15) 112.9279 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0049 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0037 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0039 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0009 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0006 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0066 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -180.0067 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -180.0055 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -0.0055 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) -0.0107 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -179.9805 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -180.0119 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 0.0183 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0045 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 180.0039 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 180.0046 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) 0.0039 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) -0.0086 -DE/DX = 0.0 ! ! D22 D(2,3,11,16) 179.9886 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) -180.0087 -DE/DX = 0.0 ! ! D24 D(4,3,11,16) -0.0114 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -180.0007 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 180.0006 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0021 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -180.0017 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0015 -DE/DX = 0.0 ! ! 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:46:28 2017.