Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7772. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------- xylene min ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.91592 1.10018 0. C -1.52076 1.10018 0. C -1.52088 3.51644 -0.0012 C -2.9157 3.51636 -0.00168 C -3.6133 2.30815 -0.00068 H -3.46568 0.14786 0.00045 H -0.97068 4.46858 -0.00126 H -3.46582 4.46864 -0.00263 H -4.71291 2.30834 -0.00086 C 0.53198 2.30803 0.00078 H 1.07058 3.23259 -0.00036 H 1.06521 1.38036 0.00255 C -0.84356 -0.07368 0.00162 H 0.22643 -0.07828 0.00035 H -1.3807 -0.99909 0.00418 C -0.82322 2.30793 0. 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(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,13) 1.3552 estimate D2E/DX2 ! ! R5 R(2,16) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(3,16) 1.3954 estimate D2E/DX2 ! ! R9 R(4,5) 1.3951 estimate D2E/DX2 ! ! R10 R(4,8) 1.0998 estimate D2E/DX2 ! ! R11 R(5,9) 1.0996 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3552 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,13) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.0086 estimate D2E/DX2 ! ! A6 A(13,2,16) 120.0105 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0249 estimate D2E/DX2 ! ! A8 A(4,3,16) 119.994 estimate D2E/DX2 ! ! A9 A(7,3,16) 119.9811 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.984 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,9) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.992 estimate D2E/DX2 ! ! A16 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A17 A(11,10,16) 120.2269 estimate D2E/DX2 ! ! A18 A(12,10,16) 119.8865 estimate D2E/DX2 ! ! A19 A(2,13,14) 120.2269 estimate D2E/DX2 ! ! A20 A(2,13,15) 119.8865 estimate D2E/DX2 ! ! A21 A(14,13,15) 119.8865 estimate D2E/DX2 ! ! A22 A(2,16,3) 119.9942 estimate D2E/DX2 ! ! A23 A(2,16,10) 120.0128 estimate D2E/DX2 ! ! A24 A(3,16,10) 119.993 estimate D2E/DX2 ! ! D1 D(5,1,2,13) 179.9532 estimate D2E/DX2 ! ! D2 D(5,1,2,16) 0.0323 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -0.052 estimate D2E/DX2 ! ! D4 D(6,1,2,16) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,9) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,13,14) 179.921 estimate D2E/DX2 ! ! D10 D(1,2,13,15) -0.079 estimate D2E/DX2 ! ! D11 D(16,2,13,14) -0.1581 estimate D2E/DX2 ! ! D12 D(16,2,13,15) 179.8419 estimate D2E/DX2 ! ! D13 D(1,2,16,3) -0.0568 estimate D2E/DX2 ! ! D14 D(1,2,16,10) 179.9619 estimate D2E/DX2 ! ! D15 D(13,2,16,3) -179.9777 estimate D2E/DX2 ! ! D16 D(13,2,16,10) 0.041 estimate D2E/DX2 ! ! D17 D(7,3,4,5) -179.9563 estimate D2E/DX2 ! ! D18 D(7,3,4,8) 0.0311 estimate D2E/DX2 ! ! D19 D(16,3,4,5) 0.0131 estimate D2E/DX2 ! ! D20 D(16,3,4,8) -179.9995 estimate D2E/DX2 ! ! D21 D(4,3,16,2) 0.0341 estimate D2E/DX2 ! ! D22 D(4,3,16,10) -179.9846 estimate D2E/DX2 ! ! D23 D(7,3,16,2) -179.9964 estimate D2E/DX2 ! ! D24 D(7,3,16,10) -0.0151 estimate D2E/DX2 ! ! D25 D(3,4,5,1) -0.0376 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 179.9881 estimate D2E/DX2 ! ! D27 D(8,4,5,1) 179.975 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0007 estimate D2E/DX2 ! ! D29 D(11,10,16,2) 179.9291 estimate D2E/DX2 ! ! D30 D(11,10,16,3) -0.0522 estimate D2E/DX2 ! ! D31 D(12,10,16,2) -0.0709 estimate D2E/DX2 ! ! D32 D(12,10,16,3) 179.9478 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 -2.915921 1.100179 0.000000 2 6 0 -1.520761 1.100179 0.000000 3 6 0 -1.520877 3.516439 -0.001199 4 6 0 -2.915702 3.516361 -0.001678 5 6 0 -3.613303 2.308155 -0.000682 6 1 0 -3.465680 0.147862 0.000450 7 1 0 -0.970677 4.468582 -0.001258 8 1 0 -3.465824 4.468642 -0.002631 9 1 0 -4.712907 2.308338 -0.000862 10 6 0 0.531976 2.308028 0.000781 11 1 0 1.070576 3.232587 -0.000360 12 1 0 1.065207 1.380363 0.002546 13 6 0 -0.843555 -0.073685 0.001621 14 1 0 0.226434 -0.078285 0.000352 15 1 0 -1.380699 -0.999087 0.004177 16 6 0 -0.823223 2.307930 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.790065 2.416260 0.000000 4 C 2.416183 2.789946 1.394825 0.000000 5 C 1.394829 2.416183 2.416236 1.395138 0.000000 6 H 1.099610 2.165553 3.889675 3.413102 2.165331 7 H 3.889745 3.413024 1.099680 2.165606 3.413344 8 H 3.413055 3.889707 2.165528 1.099761 2.165516 9 H 2.165365 3.413128 3.412999 2.165471 1.099604 10 C 3.653341 2.381729 2.382114 3.653295 4.145280 11 H 4.520987 3.355920 2.606953 3.996367 4.774233 12 H 3.990976 2.601104 3.354201 4.517758 4.769619 13 C 2.381735 1.355200 3.653459 4.145146 3.653036 14 H 3.356065 2.107479 3.996891 4.774359 4.520916 15 H 2.600739 2.103938 4.517705 4.769229 3.990288 16 C 2.416205 1.394712 1.395427 2.416356 2.790080 6 7 8 9 10 6 H 0.000000 7 H 4.989355 0.000000 8 H 4.320781 2.495147 0.000000 9 H 2.494641 4.320988 2.494420 0.000000 10 C 4.543961 2.631723 4.544301 5.244884 0.000000 11 H 5.485723 2.386294 4.701783 5.856869 1.070000 12 H 4.695530 3.698909 5.483405 5.852158 1.070000 13 C 2.631468 4.544046 5.244907 4.543779 2.750390 14 H 3.699034 4.701816 5.857245 5.485714 2.405794 15 H 2.379633 5.483024 5.851825 4.694965 3.820387 16 C 3.412986 2.165678 3.413506 3.889684 1.355200 11 12 13 14 15 11 H 0.000000 12 H 1.852234 0.000000 13 C 3.820385 2.399506 0.000000 14 H 3.416789 1.682617 1.070000 0.000000 15 H 4.890383 3.412367 1.070000 1.852234 0.000000 16 C 2.107479 2.103938 2.381702 2.606875 3.353679 16 16 C 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 -0.636496 -1.394891 -0.000096 2 6 0 0.571686 -0.697203 -0.000590 3 6 0 -0.636732 1.395173 -0.000108 4 6 0 -1.844585 0.697585 -0.000093 5 6 0 -1.844497 -0.697553 0.000310 6 1 0 -0.636344 -2.494502 -0.000113 7 1 0 -0.636415 2.494853 0.000301 8 1 0 -2.797195 1.247139 -0.000188 9 1 0 -2.796824 -1.247281 0.000519 10 6 0 1.745299 1.375299 0.000304 11 1 0 1.749364 2.445291 -0.000385 12 1 0 2.670971 0.838615 0.001235 13 6 0 1.745157 -1.375091 -0.000026 14 1 0 2.674046 -0.843996 -0.001676 15 1 0 1.742775 -2.445087 0.002077 16 6 0 0.571771 0.697509 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4949596 2.4132615 1.4275451 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.202802373316 -2.635962717736 -0.000180797760 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 1.080329548520 -1.317522935694 -0.001114789723 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 -1.203249603682 2.636495627890 -0.000203940275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.485760191290 1.318245164732 -0.000175453663 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 -3.485593545691 -1.318183353925 0.000585346751 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 H6 Shell 6 S 6 bf 21 - 21 -1.202515444567 -4.713925032338 -0.000214354326 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 H7 Shell 7 S 6 bf 22 - 22 -1.202649935594 4.714589632467 0.000567975005 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 23 - 23 -5.285931596167 2.356750718348 -0.000356159388 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 24 - 24 -5.285231278137 -2.357020220763 0.000981568287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.298137178705 2.598938341782 0.000575389981 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 H11 Shell 11 S 6 bf 29 - 29 3.305819285121 4.620930297795 -0.000727198452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.047404546694 1.584752602969 0.002333542343 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 31 - 34 3.297868364070 -2.598546132081 -0.000048904146 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 35 - 35 5.053214604907 -1.594921709056 -0.003167787979 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 36 - 36 3.293367452181 -4.620544188433 0.003925184382 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 C16 Shell 16 SP 6 bf 37 - 40 1.080491016945 1.318100654867 0.000006020524 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 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 189.3077903361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114602164618 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.12567 -1.02674 -0.99743 -0.88177 -0.85431 Alpha occ. eigenvalues -- -0.77651 -0.71435 -0.62891 -0.61358 -0.57854 Alpha occ. eigenvalues -- -0.52107 -0.51973 -0.50500 -0.49780 -0.49766 Alpha occ. eigenvalues -- -0.44010 -0.43716 -0.39571 -0.39243 -0.29947 Alpha virt. eigenvalues -- -0.04082 0.03779 0.03884 0.10276 0.15227 Alpha virt. eigenvalues -- 0.15295 0.17742 0.18183 0.18599 0.19626 Alpha virt. eigenvalues -- 0.19780 0.21041 0.21603 0.21853 0.22094 Alpha virt. eigenvalues -- 0.22257 0.22672 0.23171 0.23441 0.24768 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12567 -1.02674 -0.99743 -0.88177 -0.85431 1 1 C 1S 0.31218 0.18878 0.37523 0.29402 -0.19411 2 1PX 0.05068 -0.16510 0.07429 -0.19211 -0.15520 3 1PY 0.12146 0.07205 0.00509 0.00844 -0.02479 4 1PZ -0.00001 0.00002 -0.00001 0.00005 0.00006 5 2 C 1S 0.45954 -0.21187 0.31614 -0.11631 -0.15965 6 1PX -0.03496 -0.20912 -0.01209 -0.17390 0.25172 7 1PY 0.07299 -0.02561 -0.22914 0.08055 -0.05422 8 1PZ 0.00014 -0.00006 0.00009 -0.00002 -0.00002 9 3 C 1S 0.31169 0.18909 -0.37523 -0.29484 -0.19338 10 1PX 0.05054 -0.16490 -0.07434 0.19155 -0.15583 11 1PY -0.12144 -0.07206 0.00535 0.00837 0.02466 12 1PZ 0.00002 0.00001 -0.00003 -0.00001 0.00001 13 4 C 1S 0.25121 0.42346 -0.14052 -0.28916 0.31066 14 1PX 0.10543 0.04829 -0.07634 -0.07131 -0.17377 15 1PY -0.04806 -0.08765 -0.10294 -0.20224 -0.13238 16 1PZ 0.00002 0.00003 0.00000 0.00001 0.00005 17 5 C 1S 0.25135 0.42345 0.14041 0.29003 0.30985 18 1PX 0.10551 0.04821 0.07628 0.07084 -0.17400 19 1PY 0.04797 0.08768 -0.10302 -0.20181 0.13292 20 1PZ -0.00005 -0.00007 -0.00002 -0.00002 0.00000 21 6 H 1S 0.09002 0.04928 0.16839 0.12585 -0.06992 22 7 H 1S 0.08979 0.04942 -0.16824 -0.12625 -0.06969 23 8 H 1S 0.06433 0.15066 -0.05682 -0.14990 0.18720 24 9 H 1S 0.06440 0.15070 0.05684 0.15045 0.18680 25 10 C 1S 0.22215 -0.29526 -0.30212 0.33969 0.29565 26 1PX -0.09903 0.04376 0.12088 -0.03348 0.10648 27 1PY -0.07811 0.08122 -0.00338 0.00311 -0.01691 28 1PZ -0.00003 0.00002 0.00003 -0.00001 0.00003 29 11 H 1S 0.07147 -0.09760 -0.14420 0.15842 0.13013 30 12 H 1S 0.09267 -0.15155 -0.08107 0.12872 0.21376 31 13 C 1S 0.22245 -0.29543 0.30170 -0.33909 0.29664 32 1PX -0.09928 0.04397 -0.12094 0.03394 0.10631 33 1PY 0.07793 -0.08101 -0.00399 0.00362 0.01670 34 1PZ -0.00003 0.00005 0.00000 0.00001 -0.00004 35 14 H 1S 0.09230 -0.15113 0.08069 -0.12820 0.21402 36 15 H 1S 0.07194 -0.09784 0.14470 -0.15842 0.13033 37 16 C 1S 0.45913 -0.21161 -0.31703 0.11607 -0.16003 38 1PX -0.03489 -0.20916 0.01181 0.17467 0.25127 39 1PY -0.07330 0.02584 -0.22858 0.08022 0.05389 40 1PZ -0.00003 0.00000 -0.00002 0.00004 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -0.77651 -0.71435 -0.62891 -0.61358 -0.57854 1 1 C 1S 0.29156 -0.12705 0.02562 0.10184 -0.16944 2 1PX -0.02059 -0.28475 -0.15065 -0.23701 0.00752 3 1PY -0.20022 -0.00652 0.21685 -0.19555 0.26453 4 1PZ 0.00002 0.00014 0.00003 0.00005 -0.00004 5 2 C 1S -0.19610 -0.17753 -0.11641 -0.00131 0.21206 6 1PX -0.04017 0.16937 -0.11340 0.16846 0.12212 7 1PY -0.33686 0.11212 0.14365 0.20791 -0.08536 8 1PZ 0.00001 -0.00001 -0.00006 -0.00014 -0.00014 9 3 C 1S 0.29174 0.12684 0.02529 0.10124 0.16971 10 1PX -0.02009 0.28487 -0.15071 -0.23747 -0.00875 11 1PY 0.20004 -0.00645 -0.21684 0.19520 0.26483 12 1PZ 0.00006 0.00003 -0.00005 -0.00002 0.00003 13 4 C 1S -0.07386 -0.25007 -0.04471 -0.01260 -0.18519 14 1PX 0.09984 0.07907 0.36352 -0.00181 0.13338 15 1PY 0.18376 -0.16615 -0.03471 0.33310 -0.08939 16 1PZ -0.00002 0.00005 -0.00004 -0.00008 0.00006 17 5 C 1S -0.07357 0.25007 -0.04489 -0.01324 0.18509 18 1PX 0.09979 -0.07929 0.36379 -0.00132 -0.13304 19 1PY -0.18395 -0.16611 0.03488 -0.33272 -0.09101 20 1PZ 0.00001 0.00007 -0.00009 0.00003 0.00007 21 6 H 1S 0.25107 -0.05166 -0.12823 0.17174 -0.27466 22 7 H 1S 0.25101 0.05165 -0.12839 0.17121 0.27495 23 8 H 1S -0.02879 -0.20675 -0.23949 0.10582 -0.20537 24 9 H 1S -0.02855 0.20690 -0.23979 0.10516 0.20570 25 10 C 1S 0.18479 -0.28041 0.07155 -0.07780 0.03188 26 1PX 0.04245 -0.18908 0.32202 0.08464 0.24656 27 1PY 0.17324 -0.06322 -0.02005 -0.30411 0.22979 28 1PZ 0.00001 -0.00007 0.00015 0.00011 -0.00003 29 11 H 1S 0.19236 -0.17794 0.02569 -0.22952 0.18584 30 12 H 1S 0.07087 -0.19512 0.25053 0.11875 0.08368 31 13 C 1S 0.18412 0.28044 0.07207 -0.07730 -0.03173 32 1PX 0.04261 0.18900 0.32290 0.08555 -0.24594 33 1PY -0.17340 -0.06304 0.02028 0.30305 0.23009 34 1PZ 0.00014 0.00004 -0.00013 -0.00047 -0.00036 35 14 H 1S 0.07119 0.19583 0.25158 0.11822 -0.08424 36 15 H 1S 0.19220 0.17713 0.02464 -0.22884 -0.18527 37 16 C 1S -0.19537 0.17785 -0.11658 -0.00131 -0.21202 38 1PX -0.04001 -0.16926 -0.11328 0.16898 -0.12153 39 1PY 0.33730 0.11189 -0.14375 -0.20806 -0.08665 40 1PZ 0.00012 -0.00003 -0.00004 -0.00007 -0.00014 11 12 13 14 15 O O O O O Eigenvalues -- -0.52107 -0.51973 -0.50500 -0.49780 -0.49766 1 1 C 1S -0.01697 0.06749 -0.00123 0.04817 0.09318 2 1PX -0.21432 -0.01967 0.00110 -0.19041 0.17772 3 1PY 0.00757 0.44418 0.00082 0.00750 -0.14781 4 1PZ 0.00057 0.00009 0.35120 0.00431 0.00235 5 2 C 1S -0.04537 0.01928 -0.00026 0.03875 -0.03675 6 1PX 0.33391 -0.22287 -0.00171 0.13236 0.00628 7 1PY -0.17268 0.01748 0.00039 0.11300 -0.18642 8 1PZ 0.00062 0.00020 0.45098 0.00505 0.00280 9 3 C 1S -0.01352 -0.06751 0.00092 -0.09966 0.03451 10 1PX -0.21530 0.01421 -0.00160 0.01223 0.25816 11 1PY -0.02320 0.44447 0.00024 -0.09490 0.10892 12 1PZ 0.00046 0.00020 0.35092 0.00414 0.00294 13 4 C 1S 0.05486 -0.02794 -0.00081 0.04800 0.02081 14 1PX 0.31691 -0.26183 0.00181 -0.13563 -0.10295 15 1PY -0.11575 0.01825 0.00080 0.15648 -0.33264 16 1PZ 0.00043 0.00010 0.32212 0.00391 0.00272 17 5 C 1S 0.05449 0.03000 0.00063 -0.04840 -0.01795 18 1PX 0.30593 0.27248 -0.00235 0.17320 0.01777 19 1PY 0.11467 0.02564 -0.00129 -0.11620 0.34848 20 1PZ 0.00033 -0.00001 0.32220 0.00396 0.00236 21 6 H 1S -0.01956 -0.28655 -0.00111 0.01275 0.15026 22 7 H 1S -0.02917 0.28651 0.00063 -0.11208 0.09785 23 8 H 1S -0.21661 0.15988 -0.00136 0.17710 -0.04699 24 9 H 1S -0.20937 -0.16835 0.00244 -0.09802 -0.15528 25 10 C 1S 0.01813 -0.02845 0.00092 -0.04337 -0.06758 26 1PX -0.31791 -0.19790 0.00278 -0.20708 0.03688 27 1PY -0.10740 -0.10094 -0.00513 0.53916 -0.11142 28 1PZ 0.00019 0.00003 0.26369 0.00250 0.00218 29 11 H 1S -0.07658 -0.08153 -0.00329 0.36849 -0.11761 30 12 H 1S -0.17449 -0.09762 0.00356 -0.31709 0.07398 31 13 C 1S 0.01645 0.02884 -0.00082 0.07870 -0.01872 32 1PX -0.32762 0.18660 -0.00237 0.12076 0.16743 33 1PY 0.10595 -0.09469 -0.00658 0.31179 0.45574 34 1PZ 0.00031 0.00019 0.26383 0.00235 0.00060 35 14 H 1S -0.18205 0.09309 -0.00396 0.17510 0.27071 36 15 H 1S -0.07512 0.07604 0.00467 -0.18477 -0.34205 37 16 C 1S -0.04425 -0.02129 0.00049 -0.00175 -0.05399 38 1PX 0.32629 0.23443 0.00095 -0.09459 -0.08724 39 1PY 0.17162 0.02657 -0.00148 -0.04594 0.21265 40 1PZ 0.00070 0.00022 0.45082 0.00498 0.00350 16 17 18 19 20 O O O O O Eigenvalues -- -0.44010 -0.43716 -0.39571 -0.39243 -0.29947 1 1 C 1S 0.01198 0.01383 -0.00006 0.00016 0.00010 2 1PX 0.33970 0.05893 -0.00023 0.00061 -0.00002 3 1PY 0.00414 0.31593 0.00004 0.00024 0.00009 4 1PZ 0.00009 -0.00025 0.21132 0.43638 -0.38173 5 2 C 1S 0.03544 -0.02042 0.00005 -0.00018 -0.00010 6 1PX -0.27320 -0.05956 0.00013 -0.00021 -0.00003 7 1PY -0.02255 -0.37489 0.00002 -0.00049 -0.00015 8 1PZ -0.00019 -0.00031 -0.33705 0.36003 0.19287 9 3 C 1S -0.01179 0.01418 -0.00001 0.00013 0.00003 10 1PX -0.33856 0.06935 0.00021 0.00012 0.00007 11 1PY -0.00563 -0.31644 -0.00006 -0.00013 -0.00018 12 1PZ 0.00062 0.00030 0.21268 -0.43577 0.38162 13 4 C 1S -0.00969 -0.00353 -0.00002 0.00001 -0.00002 14 1PX 0.31783 -0.03341 -0.00021 0.00005 0.00000 15 1PY 0.01020 0.29872 0.00017 0.00001 0.00012 16 1PZ 0.00078 0.00009 0.49523 -0.22964 0.30812 17 5 C 1S 0.00974 -0.00388 0.00007 0.00002 -0.00007 18 1PX -0.31813 -0.02385 0.00039 -0.00014 -0.00012 19 1PY 0.00061 -0.29892 0.00002 0.00001 -0.00010 20 1PZ 0.00067 -0.00001 0.49447 0.23094 -0.30800 21 6 H 1S 0.00213 -0.26738 -0.00004 -0.00016 -0.00006 22 7 H 1S -0.01053 -0.26754 -0.00002 -0.00018 -0.00008 23 8 H 1S -0.23634 0.15024 0.00020 -0.00001 0.00002 24 9 H 1S 0.24066 0.14308 -0.00018 0.00018 0.00005 25 10 C 1S 0.02709 0.02649 0.00007 -0.00003 -0.00004 26 1PX -0.31753 -0.04037 0.00051 0.00005 0.00024 27 1PY 0.06351 -0.18883 -0.00048 -0.00040 -0.00027 28 1PZ -0.00016 0.00059 -0.31077 -0.35653 -0.47127 29 11 H 1S 0.06087 -0.15278 -0.00022 -0.00020 -0.00004 30 12 H 1S -0.20311 0.07954 0.00030 0.00006 0.00002 31 13 C 1S -0.02604 0.02741 -0.00005 -0.00003 0.00003 32 1PX 0.31481 -0.04985 -0.00051 0.00036 0.00019 33 1PY 0.06827 0.18794 -0.00100 0.00112 0.00095 34 1PZ -0.00060 -0.00084 -0.31188 0.35542 0.47153 35 14 H 1S 0.20463 0.07310 -0.00036 0.00034 0.00003 36 15 H 1S -0.06584 -0.15158 0.00034 -0.00042 -0.00008 37 16 C 1S -0.03558 -0.01973 0.00008 -0.00019 -0.00011 38 1PX 0.27249 -0.06859 -0.00008 0.00007 -0.00001 39 1PY -0.01092 0.37527 0.00003 0.00064 0.00029 40 1PZ 0.00026 0.00062 -0.33600 -0.36130 -0.19293 21 22 23 24 25 V V V V V Eigenvalues -- -0.04082 0.03779 0.03884 0.10276 0.15227 1 1 C 1S 0.00005 0.00005 0.00004 -0.00002 0.06969 2 1PX -0.00009 0.00025 0.00004 -0.00009 0.40444 3 1PY 0.00002 0.00003 0.00003 -0.00002 0.04657 4 1PZ -0.37760 0.43531 0.21582 -0.34230 -0.00020 5 2 C 1S 0.00012 0.00022 -0.00012 -0.00021 -0.06713 6 1PX -0.00001 0.00004 0.00002 -0.00003 0.37966 7 1PY 0.00005 0.00015 0.00003 0.00001 0.03479 8 1PZ -0.20367 -0.37614 0.34525 0.46260 0.00003 9 3 C 1S 0.00002 -0.00007 0.00002 -0.00013 0.07674 10 1PX 0.00002 -0.00003 -0.00005 -0.00003 0.40696 11 1PY 0.00006 -0.00008 0.00005 -0.00004 -0.06647 12 1PZ -0.37775 0.43450 -0.21773 0.34230 -0.00001 13 4 C 1S -0.00002 0.00007 -0.00002 0.00004 0.05867 14 1PX 0.00001 0.00005 -0.00001 0.00005 0.22755 15 1PY 0.00011 -0.00006 0.00010 -0.00003 0.04175 16 1PZ 0.31567 -0.22605 0.49967 -0.32073 0.00003 17 5 C 1S 0.00005 -0.00005 -0.00006 0.00003 0.05679 18 1PX 0.00008 -0.00005 -0.00016 0.00009 0.23271 19 1PY 0.00009 -0.00009 -0.00005 0.00003 -0.06622 20 1PZ 0.31604 -0.22802 -0.49872 0.32074 -0.00006 21 6 H 1S 0.00003 0.00001 -0.00004 0.00000 -0.01572 22 7 H 1S -0.00009 0.00000 -0.00005 0.00009 0.00392 23 8 H 1S 0.00001 -0.00002 -0.00004 0.00001 0.17939 24 9 H 1S -0.00003 0.00005 0.00001 0.00000 0.17072 25 10 C 1S -0.00002 -0.00001 0.00001 -0.00001 -0.09077 26 1PX -0.00033 -0.00023 -0.00016 -0.00013 0.23104 27 1PY 0.00027 0.00021 0.00016 0.00018 0.05659 28 1PZ 0.46493 0.34317 0.29114 0.25687 0.00014 29 11 H 1S -0.00005 -0.00011 -0.00006 -0.00008 0.02366 30 12 H 1S 0.00004 0.00008 0.00005 0.00008 -0.12822 31 13 C 1S 0.00006 -0.00003 0.00001 0.00008 -0.09445 32 1PX 0.00025 0.00025 -0.00018 -0.00025 0.23788 33 1PY 0.00086 0.00062 -0.00052 -0.00049 -0.06911 34 1PZ 0.46491 0.34195 -0.29227 -0.25683 -0.00009 35 14 H 1S -0.00008 -0.00011 0.00011 0.00015 -0.12201 36 15 H 1S 0.00008 0.00017 -0.00014 -0.00022 0.01036 37 16 C 1S -0.00013 -0.00018 0.00005 0.00008 -0.05869 38 1PX 0.00005 0.00006 0.00007 0.00008 0.38285 39 1PY 0.00024 0.00037 0.00000 0.00000 -0.07868 40 1PZ -0.20348 -0.37742 -0.34387 -0.46257 0.00006 26 27 28 29 30 V V V V V Eigenvalues -- 0.15295 0.17742 0.18183 0.18599 0.19626 1 1 C 1S 0.08168 0.02471 0.09133 -0.35111 -0.05038 2 1PX 0.04326 -0.28593 0.37621 0.10550 0.06151 3 1PY 0.22731 0.07812 0.08347 -0.28445 0.21095 4 1PZ -0.00008 0.00019 -0.00013 0.00000 0.00000 5 2 C 1S 0.08525 -0.08907 -0.29055 0.11388 -0.26459 6 1PX 0.04493 -0.10572 0.34479 -0.18251 -0.12473 7 1PY 0.49435 -0.30431 -0.10073 -0.06841 0.16388 8 1PZ 0.00017 -0.00016 -0.00019 0.00001 -0.00010 9 3 C 1S -0.07515 -0.02364 -0.09281 -0.35025 -0.05425 10 1PX -0.00672 0.28457 -0.37574 0.10840 0.06237 11 1PY 0.22181 0.07781 0.08523 0.28425 -0.21094 12 1PZ 0.00001 0.00010 0.00001 -0.00004 -0.00006 13 4 C 1S -0.02036 -0.09890 -0.21134 0.15630 -0.17242 14 1PX 0.06884 0.14603 -0.18502 0.35180 0.13956 15 1PY 0.28253 0.49212 0.15638 0.10740 -0.10626 16 1PZ -0.00008 -0.00015 -0.00005 0.00005 0.00005 17 5 C 1S 0.02530 0.09865 0.21241 0.15640 -0.17552 18 1PX -0.04823 -0.14798 0.18650 0.35052 0.13833 19 1PY 0.27780 0.49235 0.15572 -0.10582 0.10706 20 1PZ -0.00001 -0.00009 -0.00011 -0.00016 -0.00005 21 6 H 1S 0.22202 0.07315 0.01365 -0.00647 0.24461 22 7 H 1S -0.22212 -0.07365 -0.01421 -0.00708 0.24794 23 8 H 1S -0.08926 -0.04668 -0.08004 0.13371 0.30253 24 9 H 1S 0.10523 0.04526 0.08016 0.13315 0.30450 25 10 C 1S -0.05048 -0.02754 -0.00314 -0.05943 0.11208 26 1PX 0.09600 0.03348 -0.07838 -0.11337 -0.24385 27 1PY 0.13146 -0.05512 -0.04999 0.07154 -0.19628 28 1PZ -0.00015 0.00012 -0.00002 -0.00016 -0.00001 29 11 H 1S -0.14161 0.10352 0.07079 -0.04156 0.10945 30 12 H 1S 0.05609 -0.05975 0.07186 0.18425 0.01163 31 13 C 1S 0.04273 0.02722 0.00260 -0.06088 0.11402 32 1PX -0.07509 -0.03262 0.07828 -0.11282 -0.24419 33 1PY 0.12694 -0.05529 -0.05050 -0.07166 0.20005 34 1PZ -0.00049 0.00030 0.00013 0.00027 -0.00027 35 14 H 1S -0.06754 0.05915 -0.07137 0.18475 0.00967 36 15 H 1S 0.14381 -0.10368 -0.07069 -0.04123 0.11070 37 16 C 1S -0.09182 0.09001 0.29143 0.11076 -0.25911 38 1PX -0.01147 0.10640 -0.34549 -0.18189 -0.12371 39 1PY 0.48869 -0.30356 -0.10014 0.06788 -0.16694 40 1PZ 0.00025 -0.00013 -0.00012 0.00003 -0.00004 31 32 33 34 35 V V V V V Eigenvalues -- 0.19780 0.21041 0.21603 0.21853 0.22094 1 1 C 1S 0.30335 -0.10342 -0.23516 0.13827 0.14931 2 1PX -0.03329 0.15264 -0.11425 0.04308 -0.18972 3 1PY 0.03882 -0.08636 0.29346 0.09176 -0.10505 4 1PZ 0.00004 0.00002 0.00005 -0.00002 0.00008 5 2 C 1S -0.32714 -0.25987 0.17398 -0.05780 0.09082 6 1PX -0.05131 -0.28852 0.08169 0.17309 0.02511 7 1PY 0.01599 0.05494 -0.15523 0.05352 -0.04151 8 1PZ -0.00026 -0.00019 0.00003 -0.00014 -0.00005 9 3 C 1S -0.30476 0.10211 -0.23446 0.13712 0.14857 10 1PX 0.03278 -0.15204 -0.11643 0.04132 -0.19110 11 1PY 0.04328 -0.08186 -0.29354 -0.09345 0.10513 12 1PZ -0.00009 0.00000 -0.00014 -0.00001 0.00003 13 4 C 1S 0.35332 -0.29145 -0.04061 -0.02947 -0.27620 14 1PX 0.05157 0.02750 -0.01957 -0.07518 0.10219 15 1PY -0.04782 -0.02752 -0.00188 -0.01732 -0.23168 16 1PZ 0.00006 0.00000 0.00004 0.00000 0.00001 17 5 C 1S -0.35006 0.29370 -0.03870 -0.02714 -0.27518 18 1PX -0.05176 -0.02627 -0.01932 -0.07568 0.10120 19 1PY -0.04991 -0.02892 0.00108 0.01783 0.23122 20 1PZ 0.00007 -0.00007 -0.00001 0.00003 -0.00001 21 6 H 1S -0.21313 -0.00119 0.43406 -0.02648 -0.18972 22 7 H 1S 0.20990 -0.00204 0.43352 -0.02412 -0.18949 23 8 H 1S -0.22247 0.25068 0.00804 -0.02632 0.35831 24 9 H 1S 0.21883 -0.25197 0.00651 -0.02806 0.35677 25 10 C 1S -0.15436 -0.12197 -0.04871 -0.30435 0.07813 26 1PX 0.19673 0.31651 0.14351 -0.26984 0.05209 27 1PY 0.09732 0.14914 0.20057 0.20228 0.21112 28 1PZ 0.00004 0.00014 -0.00006 -0.00026 -0.00011 29 11 H 1S 0.01755 -0.04276 -0.17241 0.03691 -0.24827 30 12 H 1S 0.00027 -0.12949 0.02366 0.46525 0.00993 31 13 C 1S 0.15337 0.12336 -0.04767 -0.30383 0.07936 32 1PX -0.19275 -0.31400 0.13739 -0.27561 0.04737 33 1PY 0.09767 0.15718 -0.20165 -0.19854 -0.21276 34 1PZ -0.00001 -0.00003 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0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.84657 37 16 C 1S 0.00000 1.06099 38 1PX 0.00000 0.00000 0.96418 39 1PY 0.00000 0.00000 0.00000 0.96765 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.96786 Gross orbital populations: 1 1 1 C 1S 1.11017 2 1PX 0.97961 3 1PY 1.07022 4 1PZ 1.00834 5 2 C 1S 1.06093 6 1PX 0.96416 7 1PY 0.96761 8 1PZ 0.96768 9 3 C 1S 1.11025 10 1PX 0.97954 11 1PY 1.07018 12 1PZ 1.00787 13 4 C 1S 1.10673 14 1PX 1.04167 15 1PY 0.99749 16 1PZ 0.99342 17 5 C 1S 1.10672 18 1PX 1.04158 19 1PY 0.99746 20 1PZ 0.99307 21 6 H 1S 0.84685 22 7 H 1S 0.84686 23 8 H 1S 0.85275 24 9 H 1S 0.85280 25 10 C 1S 1.12918 26 1PX 1.06988 27 1PY 1.11451 28 1PZ 1.03067 29 11 H 1S 0.84638 30 12 H 1S 0.84188 31 13 C 1S 1.12913 32 1PX 1.06969 33 1PY 1.11461 34 1PZ 1.03109 35 14 H 1S 0.84175 36 15 H 1S 0.84657 37 16 C 1S 1.06099 38 1PX 0.96418 39 1PY 0.96765 40 1PZ 0.96786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167843 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138829 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846851 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852748 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852800 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.344239 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846379 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841882 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.344529 0.000000 0.000000 0.000000 14 H 0.000000 0.841751 0.000000 0.000000 15 H 0.000000 0.000000 0.846566 0.000000 16 C 0.000000 0.000000 0.000000 3.960691 Mulliken charges: 1 1 C -0.168335 2 C 0.039620 3 C -0.167843 4 C -0.139314 5 C -0.138829 6 H 0.153149 7 H 0.153138 8 H 0.147252 9 H 0.147200 10 C -0.344239 11 H 0.153621 12 H 0.158118 13 C -0.344529 14 H 0.158249 15 H 0.153434 16 C 0.039309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015187 2 C 0.039620 3 C -0.014705 4 C 0.007938 5 C 0.008371 10 C -0.032499 13 C -0.032846 16 C 0.039309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3151 Y= -0.0009 Z= 0.0007 Tot= 0.3151 N-N= 1.893077903361D+02 E-N=-3.280247792081D+02 KE=-2.495371036397D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.125671 -1.116378 2 O -1.026740 -1.015549 3 O -0.997432 -0.989350 4 O -0.881771 -0.873727 5 O -0.854309 -0.849807 6 O -0.776512 -0.760301 7 O -0.714348 -0.709052 8 O -0.628907 -0.603784 9 O -0.613583 -0.575597 10 O -0.578538 -0.584192 11 O -0.521074 -0.477573 12 O -0.519732 -0.496927 13 O -0.504996 -0.485682 14 O -0.497804 -0.497473 15 O -0.497663 -0.478685 16 O -0.440097 -0.414147 17 O -0.437160 -0.422782 18 O -0.395714 -0.401490 19 O -0.392426 -0.394071 20 O -0.299467 -0.330287 21 V -0.040819 -0.297474 22 V 0.037786 -0.253528 23 V 0.038839 -0.247378 24 V 0.102755 -0.211707 25 V 0.152270 -0.173623 26 V 0.152949 -0.185711 27 V 0.177415 -0.146891 28 V 0.181834 -0.173015 29 V 0.185985 -0.192741 30 V 0.196256 -0.209329 31 V 0.197802 -0.241204 32 V 0.210409 -0.185421 33 V 0.216026 -0.215475 34 V 0.218534 -0.223714 35 V 0.220944 -0.216191 36 V 0.222569 -0.207914 37 V 0.226723 -0.187715 38 V 0.231713 -0.211015 39 V 0.234406 -0.193320 40 V 0.247676 -0.218614 Total kinetic energy from orbitals=-2.495371036397D+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 -0.085159622 0.030592675 -0.000020170 2 6 0.016064035 -0.071313279 0.000155979 3 6 -0.068892088 0.058257797 -0.000043636 4 6 0.051846531 0.043448721 0.000004278 5 6 -0.011618717 -0.066590086 -0.000009187 6 1 0.001939778 0.004581571 0.000002314 7 1 -0.003035788 -0.004009488 -0.000023915 8 1 0.002629279 -0.004677343 0.000005640 9 1 0.005288158 0.000073436 0.000010565 10 6 -0.000915290 0.010304982 0.000003397 11 1 0.008942352 0.000080147 0.000029713 12 1 0.012278996 -0.000336506 -0.000009457 13 6 -0.009751405 -0.004640303 -0.000036550 14 1 0.006127354 -0.010059960 0.000042056 15 1 0.004579106 -0.008226165 -0.000035341 16 6 0.069677321 0.022513799 -0.000075684 ------------------------------------------------------------------- Cartesian Forces: Max 0.085159622 RMS 0.027751663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097689720 RMS 0.019241877 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 --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02310 0.02324 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 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 0.33709 0.33718 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42210 Eigenvalues --- 0.42394 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-5.55674200D-02 EMin= 2.15222239D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.09800858 RMS(Int)= 0.00195648 Iteration 2 RMS(Cart)= 0.00246488 RMS(Int)= 0.00022565 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00022564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.06588 0.00000 0.11251 0.11272 2.74919 R2 2.63584 -0.03077 0.00000 -0.05426 -0.05450 2.58135 R3 2.07796 -0.00494 0.00000 -0.01083 -0.01083 2.06714 R4 2.56096 0.02034 0.00000 0.02944 0.02944 2.59040 R5 2.63562 0.09769 0.00000 0.16829 0.16875 2.80437 R6 2.63584 -0.03081 0.00000 -0.05434 -0.05458 2.58126 R7 2.07809 -0.00499 0.00000 -0.01094 -0.01094 2.06715 R8 2.63697 0.06562 0.00000 0.11214 0.11235 2.74933 R9 2.63643 0.04733 0.00000 0.07170 0.07124 2.70767 R10 2.07825 -0.00537 0.00000 -0.01177 -0.01177 2.06648 R11 2.07795 -0.00529 0.00000 -0.01159 -0.01159 2.06636 R12 2.02201 0.00457 0.00000 0.00920 0.00920 2.03121 R13 2.02201 0.00641 0.00000 0.01290 0.01290 2.03491 R14 2.56096 0.02031 0.00000 0.02940 0.02940 2.59036 R15 2.02201 0.00617 0.00000 0.01242 0.01242 2.03443 R16 2.02201 0.00482 0.00000 0.00969 0.00969 2.03170 A1 2.09437 0.00775 0.00000 0.02282 0.02280 2.11717 A2 2.09435 -0.00324 0.00000 -0.00888 -0.00887 2.08548 A3 2.09447 -0.00451 0.00000 -0.01395 -0.01394 2.08053 A4 2.09406 -0.00557 0.00000 -0.02374 -0.02410 2.06996 A5 2.09455 -0.02001 0.00000 -0.04033 -0.03960 2.05494 A6 2.09458 0.02558 0.00000 0.06406 0.06370 2.15828 A7 2.09483 -0.00456 0.00000 -0.01404 -0.01403 2.08080 A8 2.09429 0.00782 0.00000 0.02292 0.02290 2.11719 A9 2.09407 -0.00326 0.00000 -0.00888 -0.00886 2.08520 A10 2.09448 0.01220 0.00000 0.01737 0.01667 2.11115 A11 2.09459 -0.00603 0.00000 -0.00843 -0.00807 2.08652 A12 2.09411 -0.00616 0.00000 -0.00895 -0.00860 2.08552 A13 2.09440 0.01219 0.00000 0.01740 0.01670 2.11109 A14 2.09453 -0.00602 0.00000 -0.00839 -0.00804 2.08649 A15 2.09426 -0.00617 0.00000 -0.00901 -0.00866 2.08560 A16 2.09241 -0.01224 0.00000 -0.04891 -0.04891 2.04350 A17 2.09836 0.00330 0.00000 0.01318 0.01318 2.11154 A18 2.09241 0.00894 0.00000 0.03573 0.03573 2.12815 A19 2.09836 0.00807 0.00000 0.03225 0.03225 2.13061 A20 2.09241 0.00414 0.00000 0.01655 0.01655 2.10896 A21 2.09241 -0.01222 0.00000 -0.04880 -0.04880 2.04361 A22 2.09429 -0.01995 0.00000 -0.04019 -0.03947 2.05482 A23 2.09462 0.02566 0.00000 0.06431 0.06395 2.15857 A24 2.09427 -0.00571 0.00000 -0.02412 -0.02448 2.06979 D1 3.14078 0.00004 0.00000 0.00030 0.00028 3.14106 D2 0.00056 -0.00002 0.00000 -0.00017 -0.00016 0.00040 D3 -0.00091 0.00004 0.00000 0.00029 0.00028 -0.00063 D4 -3.14112 -0.00002 0.00000 -0.00017 -0.00017 -3.14129 D5 0.00026 -0.00001 0.00000 -0.00006 -0.00006 0.00020 D6 3.14140 0.00000 0.00000 0.00007 0.00007 3.14148 D7 -3.14124 0.00000 0.00000 -0.00005 -0.00005 -3.14130 D8 -0.00010 0.00001 0.00000 0.00007 0.00007 -0.00002 D9 3.14021 0.00001 0.00000 0.00007 0.00007 3.14028 D10 -0.00138 0.00003 0.00000 0.00024 0.00024 -0.00114 D11 -0.00276 0.00004 0.00000 0.00045 0.00045 -0.00231 D12 3.13883 0.00005 0.00000 0.00062 0.00062 3.13946 D13 -0.00099 0.00003 0.00000 0.00028 0.00028 -0.00071 D14 3.14093 0.00002 0.00000 0.00015 0.00014 3.14107 D15 -3.14120 0.00000 0.00000 -0.00011 -0.00012 -3.14132 D16 0.00072 -0.00002 0.00000 -0.00025 -0.00025 0.00046 D17 -3.14083 -0.00002 0.00000 -0.00023 -0.00023 -3.14106 D18 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00044 D19 0.00023 -0.00001 0.00000 -0.00009 -0.00008 0.00015 D20 -3.14158 0.00000 0.00000 0.00003 0.00004 -3.14154 D21 0.00060 -0.00001 0.00000 -0.00014 -0.00014 0.00046 D22 -3.14132 0.00001 0.00000 0.00002 0.00001 -3.14132 D23 -3.14153 0.00000 0.00000 0.00000 0.00001 -3.14152 D24 -0.00026 0.00002 0.00000 0.00016 0.00015 -0.00011 D25 -0.00066 0.00000 0.00000 0.00015 0.00016 -0.00050 D26 3.14138 0.00000 0.00000 0.00003 0.00003 3.14142 D27 3.14116 0.00000 0.00000 0.00003 0.00004 3.14119 D28 0.00001 -0.00001 0.00000 -0.00009 -0.00009 -0.00008 D29 3.14035 0.00003 0.00000 0.00029 0.00029 3.14065 D30 -0.00091 0.00002 0.00000 0.00016 0.00016 -0.00075 D31 -0.00124 0.00002 0.00000 0.00022 0.00022 -0.00101 D32 3.14068 0.00001 0.00000 0.00009 0.00009 3.14077 Item Value Threshold Converged? Maximum Force 0.097690 0.000450 NO RMS Force 0.019242 0.000300 NO Maximum Displacement 0.416524 0.001800 NO RMS Displacement 0.098338 0.001200 NO Predicted change in Energy=-2.972039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956569 1.095690 0.000090 2 6 0 -1.502911 1.037865 0.000238 3 6 0 -1.536849 3.553265 -0.001223 4 6 0 -2.902607 3.530768 -0.001649 5 6 0 -3.619377 2.290099 -0.000693 6 1 0 -3.532464 0.165678 0.000527 7 1 0 -1.018634 4.516617 -0.001469 8 1 0 -3.457492 4.473061 -0.002643 9 1 0 -4.712801 2.300029 -0.000894 10 6 0 0.607451 2.410312 0.000739 11 1 0 1.100823 3.365259 -0.000317 12 1 0 1.234190 1.534666 0.002425 13 6 0 -0.895084 -0.190786 0.001682 14 1 0 0.176066 -0.298699 0.000670 15 1 0 -1.478171 -1.094063 0.003741 16 6 0 -0.760511 2.322828 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454808 0.000000 3 C 2.838183 2.515630 0.000000 4 C 2.435676 2.858972 1.365943 0.000000 5 C 1.365990 2.459171 2.435675 1.432836 0.000000 6 H 1.093882 2.209026 3.931696 3.423530 2.126199 7 H 3.931709 3.512299 1.093889 2.126324 3.423631 8 H 3.414318 3.952338 2.129529 1.093534 2.188957 9 H 2.129503 3.449124 3.414275 2.188954 1.093469 10 C 3.798747 2.517387 2.429891 3.684554 4.228538 11 H 4.649019 3.492305 2.644364 4.006850 4.841101 12 H 4.213688 2.781822 3.428325 4.593204 4.912006 13 C 2.429968 1.370780 3.798657 4.228489 3.684640 14 H 3.428954 2.146011 4.215651 4.913557 4.594265 15 H 2.642100 2.132074 4.647701 4.839226 4.004665 16 C 2.515659 1.484010 1.454881 2.459206 2.859053 6 7 8 9 10 6 H 0.000000 7 H 5.024940 0.000000 8 H 4.308037 2.439247 0.000000 9 H 2.438986 4.308147 2.509556 0.000000 10 C 4.709276 2.660955 4.558367 5.321396 0.000000 11 H 5.630690 2.411996 4.690999 5.910410 1.074868 12 H 4.959346 3.737280 5.535889 5.996040 1.076829 13 C 2.661360 4.709025 5.321412 4.558413 3.003885 14 H 3.737491 4.961309 5.997704 5.536643 2.743143 15 H 2.409788 5.629470 5.908521 4.688573 4.078047 16 C 3.512409 2.208923 3.449234 3.952356 1.370758 11 12 13 14 15 11 H 0.000000 12 H 1.835447 0.000000 13 C 4.077880 2.740619 0.000000 14 H 3.778858 2.116803 1.076572 0.000000 15 H 5.151386 3.777183 1.075129 1.835514 0.000000 16 C 2.133361 2.144770 2.517214 2.783807 3.491445 16 16 C 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 -0.675039 -1.419038 -0.000024 2 6 0 0.612644 -0.742030 -0.000431 3 6 0 -0.674878 1.419145 -0.000131 4 6 0 -1.846271 0.716550 -0.000090 5 6 0 -1.846393 -0.716286 0.000257 6 1 0 -0.708555 -2.512406 -0.000030 7 1 0 -0.707984 2.512534 0.000110 8 1 0 -2.798070 1.254969 -0.000233 9 1 0 -2.798183 -1.254587 0.000450 10 6 0 1.753602 1.501951 0.000279 11 1 0 1.703186 2.575637 -0.000287 12 1 0 2.734285 1.057183 0.001135 13 6 0 1.753514 -1.501933 -0.000055 14 1 0 2.735025 -1.059618 -0.001521 15 1 0 1.700400 -2.575749 0.001581 16 6 0 0.612804 0.741980 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1679039 2.3701237 1.3557759 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 186.4783050213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000001 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.913217876654E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019542235 0.018239171 -0.000006868 2 6 0.020327480 -0.026874437 0.000138422 3 6 -0.025486948 0.007787680 -0.000000653 4 6 0.022105450 0.015459305 0.000008896 5 6 -0.002284086 -0.026901236 -0.000019142 6 1 0.004517015 0.000323049 0.000005190 7 1 0.001952843 -0.004067856 -0.000014552 8 1 -0.001382525 -0.003159813 0.000005345 9 1 0.002017678 0.002780859 0.000004575 10 6 -0.032981364 -0.006383147 -0.000005493 11 1 0.003906834 -0.000908629 0.000024369 12 1 0.002390781 0.001916673 -0.000020342 13 6 -0.011340155 0.031581325 -0.000066373 14 1 -0.000433840 -0.002899820 0.000039623 15 1 0.002877381 -0.002995178 -0.000034429 16 6 0.033355693 -0.003897945 -0.000058569 ------------------------------------------------------------------- Cartesian Forces: Max 0.033355693 RMS 0.012512487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026972395 RMS 0.005948078 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.33D-02 DEPred=-2.97D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 7.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02318 0.02329 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15551 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16204 0.22000 0.22350 0.24451 0.25000 Eigenvalues --- 0.26073 0.33508 0.33712 0.33721 0.33726 Eigenvalues --- 0.37183 0.37230 0.37230 0.37249 0.39260 Eigenvalues --- 0.42355 0.44019 0.46435 0.46460 0.48254 Eigenvalues --- 0.53930 0.73733 RFO step: Lambda=-6.47028664D-03 EMin= 2.15224340D-02 Quartic linear search produced a step of 0.05993. Iteration 1 RMS(Cart)= 0.01808452 RMS(Int)= 0.00024598 Iteration 2 RMS(Cart)= 0.00022737 RMS(Int)= 0.00003754 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74919 0.00910 0.00676 0.02836 0.03515 2.78434 R2 2.58135 -0.01435 -0.00327 -0.03614 -0.03945 2.54190 R3 2.06714 -0.00265 -0.00065 -0.00893 -0.00958 2.05756 R4 2.59040 -0.02697 0.00176 -0.05029 -0.04853 2.54187 R5 2.80437 -0.00506 0.01011 0.00059 0.01078 2.81516 R6 2.58126 -0.01433 -0.00327 -0.03610 -0.03941 2.54185 R7 2.06715 -0.00266 -0.00066 -0.00896 -0.00961 2.05754 R8 2.74933 0.00907 0.00673 0.02830 0.03507 2.78439 R9 2.70767 0.01283 0.00427 0.03334 0.03753 2.74520 R10 2.06648 -0.00202 -0.00071 -0.00706 -0.00776 2.05872 R11 2.06636 -0.00199 -0.00069 -0.00695 -0.00765 2.05871 R12 2.03121 0.00099 0.00055 0.00340 0.00395 2.03516 R13 2.03491 -0.00017 0.00077 0.00044 0.00121 2.03612 R14 2.59036 -0.02697 0.00176 -0.05030 -0.04854 2.54182 R15 2.03443 -0.00014 0.00074 0.00048 0.00122 2.03565 R16 2.03170 0.00096 0.00058 0.00335 0.00393 2.03563 A1 2.11717 0.00184 0.00137 0.01005 0.01142 2.12859 A2 2.08548 -0.00471 -0.00053 -0.02894 -0.02947 2.05601 A3 2.08053 0.00287 -0.00084 0.01888 0.01805 2.09859 A4 2.06996 0.00628 -0.00144 0.02375 0.02225 2.09221 A5 2.05494 -0.00146 -0.00237 -0.00815 -0.01041 2.04454 A6 2.15828 -0.00482 0.00382 -0.01560 -0.01184 2.14644 A7 2.08080 0.00285 -0.00084 0.01874 0.01790 2.09870 A8 2.11719 0.00183 0.00137 0.01003 0.01140 2.12858 A9 2.08520 -0.00468 -0.00053 -0.02877 -0.02930 2.05590 A10 2.11115 -0.00039 0.00100 -0.00198 -0.00109 2.11006 A11 2.08652 0.00308 -0.00048 0.01936 0.01894 2.10546 A12 2.08552 -0.00269 -0.00052 -0.01739 -0.01784 2.06767 A13 2.11109 -0.00038 0.00100 -0.00192 -0.00103 2.11006 A14 2.08649 0.00308 -0.00048 0.01936 0.01894 2.10543 A15 2.08560 -0.00270 -0.00052 -0.01745 -0.01791 2.06769 A16 2.04350 -0.00471 -0.00293 -0.03380 -0.03673 2.00677 A17 2.11154 0.00319 0.00079 0.02132 0.02211 2.13365 A18 2.12815 0.00152 0.00214 0.01248 0.01462 2.14277 A19 2.13061 0.00123 0.00193 0.01041 0.01234 2.14295 A20 2.10896 0.00349 0.00099 0.02349 0.02448 2.13344 A21 2.04361 -0.00472 -0.00292 -0.03389 -0.03682 2.00680 A22 2.05482 -0.00143 -0.00237 -0.00804 -0.01028 2.04454 A23 2.15857 -0.00486 0.00383 -0.01574 -0.01197 2.14659 A24 2.06979 0.00629 -0.00147 0.02378 0.02226 2.09205 D1 3.14106 0.00001 0.00002 0.00047 0.00049 3.14155 D2 0.00040 -0.00001 -0.00001 -0.00031 -0.00032 0.00009 D3 -0.00063 0.00001 0.00002 0.00051 0.00054 -0.00009 D4 -3.14129 -0.00001 -0.00001 -0.00026 -0.00027 -3.14155 D5 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00002 D6 3.14148 0.00000 0.00000 0.00018 0.00019 -3.14152 D7 -3.14130 -0.00001 0.00000 -0.00023 -0.00023 -3.14153 D8 -0.00002 0.00000 0.00000 0.00014 0.00015 0.00012 D9 3.14028 0.00002 0.00000 0.00057 0.00057 3.14085 D10 -0.00114 0.00002 0.00001 0.00065 0.00067 -0.00048 D11 -0.00231 0.00004 0.00003 0.00140 0.00143 -0.00088 D12 3.13946 0.00004 0.00004 0.00148 0.00152 3.14098 D13 -0.00071 0.00001 0.00002 0.00054 0.00056 -0.00016 D14 3.14107 0.00001 0.00001 0.00028 0.00029 3.14136 D15 -3.14132 -0.00001 -0.00001 -0.00029 -0.00029 3.14157 D16 0.00046 -0.00002 -0.00002 -0.00055 -0.00056 -0.00010 D17 -3.14106 -0.00001 -0.00001 -0.00056 -0.00058 3.14154 D18 0.00044 -0.00001 -0.00001 -0.00030 -0.00031 0.00013 D19 0.00015 0.00000 0.00000 -0.00018 -0.00018 -0.00004 D20 -3.14154 0.00000 0.00000 0.00008 0.00009 -3.14146 D21 0.00046 -0.00001 -0.00001 -0.00031 -0.00032 0.00014 D22 -3.14132 0.00000 0.00000 -0.00006 -0.00006 -3.14138 D23 -3.14152 0.00000 0.00000 0.00009 0.00008 -3.14144 D24 -0.00011 0.00001 0.00001 0.00033 0.00034 0.00023 D25 -0.00050 0.00001 0.00001 0.00044 0.00045 -0.00005 D26 3.14142 0.00000 0.00000 0.00007 0.00007 3.14149 D27 3.14119 0.00000 0.00000 0.00018 0.00018 3.14137 D28 -0.00008 -0.00001 -0.00001 -0.00020 -0.00020 -0.00027 D29 3.14065 0.00002 0.00002 0.00073 0.00075 3.14140 D30 -0.00075 0.00001 0.00001 0.00047 0.00048 -0.00027 D31 -0.00101 0.00002 0.00001 0.00068 0.00069 -0.00032 D32 3.14077 0.00001 0.00001 0.00042 0.00042 3.14119 Item Value Threshold Converged? Maximum Force 0.026972 0.000450 NO RMS Force 0.005948 0.000300 NO Maximum Displacement 0.071652 0.001800 NO RMS Displacement 0.018105 0.001200 NO Predicted change in Energy=-3.255413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971353 1.106550 0.000235 2 6 0 -1.499803 1.032559 0.000680 3 6 0 -1.553371 3.560447 -0.001181 4 6 0 -2.898305 3.539891 -0.001554 5 6 0 -3.625131 2.282095 -0.000800 6 1 0 -3.526900 0.170132 0.000729 7 1 0 -1.019356 4.509298 -0.001800 8 1 0 -3.467679 4.468686 -0.002594 9 1 0 -4.714153 2.311599 -0.001038 10 6 0 0.588813 2.392073 0.000629 11 1 0 1.115530 3.331439 -0.000018 12 1 0 1.218180 1.517525 0.001889 13 6 0 -0.889218 -0.165974 0.001775 14 1 0 0.182513 -0.274563 0.001472 15 1 0 -1.440254 -1.091575 0.002786 16 6 0 -0.754452 2.322406 0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473409 0.000000 3 C 2.834128 2.528456 0.000000 4 C 2.434438 2.870980 1.345091 0.000000 5 C 1.345114 2.465433 2.434414 1.452697 0.000000 6 H 1.088812 2.202930 3.922888 3.427888 2.114246 7 H 3.922880 3.509779 1.088803 2.114284 3.427900 8 H 3.398575 3.959737 2.118838 1.089426 2.192254 9 H 2.118844 3.459479 3.398553 2.192260 1.089422 10 C 3.785149 2.492107 2.440093 3.671170 4.215379 11 H 4.653251 3.482071 2.678709 4.019245 4.855408 12 H 4.209642 2.760910 3.443114 4.586439 4.903288 13 C 2.440206 1.345101 3.785144 4.215433 3.671276 14 H 3.443014 2.130436 4.209585 4.903214 4.586355 15 H 2.678810 2.124969 4.653398 4.855554 4.019371 16 C 2.528429 1.489716 1.473437 2.465436 2.870962 6 7 8 9 10 6 H 0.000000 7 H 5.011601 0.000000 8 H 4.298963 2.448660 0.000000 9 H 2.448562 4.299000 2.491330 0.000000 10 C 4.677191 2.658732 4.557133 5.303577 0.000000 11 H 5.616584 2.438257 4.722197 5.918216 1.076958 12 H 4.932672 3.735945 5.537748 5.985243 1.077468 13 C 2.659010 4.677084 5.303636 4.557248 2.954350 14 H 3.735973 4.932528 5.985176 5.537651 2.697412 15 H 2.438442 5.616667 5.918360 4.722290 4.031491 16 C 3.509808 2.202878 3.459498 3.959716 1.345071 11 12 13 14 15 11 H 0.000000 12 H 1.816817 0.000000 13 C 4.031242 2.697275 0.000000 14 H 3.724752 2.069828 1.077218 0.000000 15 H 5.108335 3.724872 1.077209 1.816833 0.000000 16 C 2.124849 2.130520 2.492027 2.760825 3.482183 16 16 C 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 -0.689300 -1.417081 0.000030 2 6 0 0.621834 -0.744876 -0.000081 3 6 0 -0.689340 1.417047 -0.000081 4 6 0 -1.843541 0.726332 -0.000010 5 6 0 -1.843529 -0.726365 0.000075 6 1 0 -0.701788 -2.505821 0.000032 7 1 0 -0.701717 2.505779 -0.000191 8 1 0 -2.801233 1.245634 -0.000179 9 1 0 -2.801201 -1.245696 0.000229 10 6 0 1.750011 1.477243 0.000147 11 1 0 1.736061 2.554111 0.000005 12 1 0 2.732504 1.034925 0.000556 13 6 0 1.750167 -1.477107 -0.000067 14 1 0 2.732436 -1.034902 -0.000814 15 1 0 1.736174 -2.554224 0.000458 16 6 0 0.621826 0.744840 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2060532 2.3653728 1.3611436 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 186.7398899376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877592256637E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.001607431 -0.000424673 0.000008478 2 6 0.000035989 -0.000090271 0.000018382 3 6 0.001196095 -0.001195743 -0.000006347 4 6 -0.001741874 0.003615939 -0.000015166 5 6 -0.003987251 -0.000316511 0.000006247 6 1 0.002080482 -0.001993263 0.000003647 7 1 0.002758218 -0.000797710 0.000001863 8 1 -0.002151300 -0.001055952 0.000007299 9 1 -0.000160300 0.002392228 -0.000006055 10 6 -0.005169125 -0.000903583 0.000006102 11 1 0.002664235 -0.000047602 0.000005425 12 1 0.002376829 0.000327456 -0.000008956 13 6 -0.002009527 0.004864048 -0.000026199 14 1 0.001016028 -0.002233036 0.000022108 15 1 0.001432765 -0.002184459 -0.000006789 16 6 0.000051306 0.000043129 -0.000010038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169125 RMS 0.001748329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004838553 RMS 0.001481679 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.56D-03 DEPred=-3.26D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4289D-01 Trust test= 1.09D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02331 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.11706 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16220 0.22000 0.22223 0.24449 0.25000 Eigenvalues --- 0.26045 0.33704 0.33721 0.33723 0.33809 Eigenvalues --- 0.36883 0.37230 0.37230 0.37241 0.42348 Eigenvalues --- 0.42691 0.45751 0.46451 0.47896 0.51497 Eigenvalues --- 0.53930 0.74044 RFO step: Lambda=-7.29152360D-04 EMin= 2.15228592D-02 Quartic linear search produced a step of 0.08196. Iteration 1 RMS(Cart)= 0.01181541 RMS(Int)= 0.00011087 Iteration 2 RMS(Cart)= 0.00011251 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 -0.00043 0.00288 0.00223 0.00511 2.78945 R2 2.54190 0.00482 -0.00323 0.00949 0.00625 2.54815 R3 2.05756 0.00065 -0.00079 0.00168 0.00089 2.05845 R4 2.54187 -0.00020 -0.00398 0.00008 -0.00389 2.53798 R5 2.81516 -0.00194 0.00088 -0.00010 0.00078 2.81594 R6 2.54185 0.00484 -0.00323 0.00954 0.00631 2.54816 R7 2.05754 0.00066 -0.00079 0.00169 0.00090 2.05844 R8 2.78439 -0.00043 0.00287 0.00222 0.00509 2.78948 R9 2.74520 0.00192 0.00308 0.00738 0.01046 2.75565 R10 2.05872 0.00022 -0.00064 0.00031 -0.00033 2.05839 R11 2.05871 0.00023 -0.00063 0.00032 -0.00031 2.05840 R12 2.03516 0.00126 0.00032 0.00390 0.00422 2.03938 R13 2.03612 0.00112 0.00010 0.00360 0.00370 2.03982 R14 2.54182 -0.00016 -0.00398 0.00016 -0.00382 2.53800 R15 2.03565 0.00124 0.00010 0.00391 0.00401 2.03965 R16 2.03563 0.00114 0.00032 0.00358 0.00390 2.03953 A1 2.12859 0.00061 0.00094 0.00385 0.00479 2.13338 A2 2.05601 -0.00319 -0.00242 -0.02097 -0.02338 2.03263 A3 2.09859 0.00258 0.00148 0.01711 0.01859 2.11718 A4 2.09221 0.00064 0.00182 0.00295 0.00477 2.09698 A5 2.04454 0.00070 -0.00085 -0.00016 -0.00101 2.04353 A6 2.14644 -0.00134 -0.00097 -0.00279 -0.00376 2.14268 A7 2.09870 0.00257 0.00147 0.01704 0.01850 2.11720 A8 2.12858 0.00061 0.00093 0.00385 0.00478 2.13337 A9 2.05590 -0.00318 -0.00240 -0.02088 -0.02329 2.03262 A10 2.11006 -0.00132 -0.00009 -0.00368 -0.00377 2.10628 A11 2.10546 0.00311 0.00155 0.01812 0.01968 2.12513 A12 2.06767 -0.00180 -0.00146 -0.01444 -0.01590 2.05177 A13 2.11006 -0.00131 -0.00008 -0.00368 -0.00377 2.10629 A14 2.10543 0.00311 0.00155 0.01813 0.01969 2.12512 A15 2.06769 -0.00180 -0.00147 -0.01445 -0.01592 2.05177 A16 2.00677 -0.00303 -0.00301 -0.02180 -0.02481 1.98196 A17 2.13365 0.00175 0.00181 0.01202 0.01384 2.14748 A18 2.14277 0.00129 0.00120 0.00978 0.01097 2.15374 A19 2.14295 0.00128 0.00101 0.00963 0.01064 2.15359 A20 2.13344 0.00175 0.00201 0.01217 0.01417 2.14762 A21 2.00680 -0.00303 -0.00302 -0.02180 -0.02482 1.98198 A22 2.04454 0.00070 -0.00084 -0.00018 -0.00102 2.04352 A23 2.14659 -0.00136 -0.00098 -0.00287 -0.00386 2.14274 A24 2.09205 0.00066 0.00182 0.00305 0.00487 2.09692 D1 3.14155 0.00000 0.00004 0.00007 0.00011 -3.14153 D2 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D3 -0.00009 0.00000 0.00004 0.00008 0.00013 0.00003 D4 -3.14155 0.00000 -0.00002 0.00002 0.00000 -3.14156 D5 0.00002 0.00000 -0.00002 0.00005 0.00003 0.00005 D6 -3.14152 0.00000 0.00002 -0.00006 -0.00004 -3.14156 D7 -3.14153 0.00000 -0.00002 0.00004 0.00002 -3.14151 D8 0.00012 0.00000 0.00001 -0.00006 -0.00005 0.00007 D9 3.14085 0.00002 0.00005 0.00061 0.00065 3.14151 D10 -0.00048 0.00001 0.00005 0.00022 0.00027 -0.00020 D11 -0.00088 0.00002 0.00012 0.00067 0.00079 -0.00009 D12 3.14098 0.00001 0.00012 0.00029 0.00041 3.14139 D13 -0.00016 0.00000 0.00005 -0.00005 0.00000 -0.00016 D14 3.14136 0.00000 0.00002 0.00001 0.00003 3.14138 D15 3.14157 0.00000 -0.00002 -0.00011 -0.00014 3.14143 D16 -0.00010 0.00000 -0.00005 -0.00006 -0.00011 -0.00021 D17 3.14154 0.00000 -0.00005 0.00008 0.00004 3.14158 D18 0.00013 0.00000 -0.00003 -0.00010 -0.00013 0.00000 D19 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00003 D20 -3.14146 0.00000 0.00001 -0.00016 -0.00015 3.14158 D21 0.00014 0.00000 -0.00003 0.00003 0.00000 0.00014 D22 -3.14138 0.00000 -0.00001 -0.00002 -0.00002 -3.14140 D23 -3.14144 0.00000 0.00001 -0.00003 -0.00002 -3.14146 D24 0.00023 0.00000 0.00003 -0.00008 -0.00005 0.00018 D25 -0.00005 0.00000 0.00004 -0.00006 -0.00003 -0.00008 D26 3.14149 0.00000 0.00001 0.00004 0.00004 3.14153 D27 3.14137 0.00000 0.00001 0.00012 0.00013 3.14151 D28 -0.00027 0.00000 -0.00002 0.00022 0.00020 -0.00007 D29 3.14140 0.00000 0.00006 0.00009 0.00015 3.14155 D30 -0.00027 0.00000 0.00004 0.00014 0.00018 -0.00009 D31 -0.00032 0.00001 0.00006 0.00028 0.00034 0.00002 D32 3.14119 0.00001 0.00003 0.00034 0.00037 3.14156 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.043111 0.001800 NO RMS Displacement 0.011808 0.001200 NO Predicted change in Energy=-3.955177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976301 1.109287 0.000279 2 6 0 -1.502128 1.033649 0.000737 3 6 0 -1.558178 3.563344 -0.001223 4 6 0 -2.906518 3.547832 -0.001605 5 6 0 -3.636119 2.285249 -0.000787 6 1 0 -3.511009 0.160273 0.000816 7 1 0 -1.002913 4.500472 -0.001838 8 1 0 -3.490492 4.467312 -0.002538 9 1 0 -4.724369 2.332081 -0.001086 10 6 0 0.584952 2.388217 0.000618 11 1 0 1.129344 3.320041 0.000091 12 1 0 1.221671 1.516583 0.001578 13 6 0 -0.888001 -0.160757 0.001726 14 1 0 0.185063 -0.276963 0.002025 15 1 0 -1.423389 -1.097876 0.002405 16 6 0 -0.756554 2.323844 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476113 0.000000 3 C 2.834338 2.530317 0.000000 4 C 2.439544 2.879833 1.348429 0.000000 5 C 1.348424 2.473949 2.439541 1.458230 0.000000 6 H 1.089284 2.190522 3.923575 3.441071 2.128656 7 H 3.923570 3.502583 1.089279 2.128670 3.441074 8 H 3.397165 3.967826 2.133307 1.089252 2.186917 9 H 2.133299 3.474013 3.397171 2.186923 1.089257 10 C 3.783938 2.488123 2.444163 3.679005 4.222326 11 H 4.663021 3.486006 2.698514 4.042286 4.876519 12 H 4.217685 2.766280 3.452072 4.600862 4.918229 13 C 2.444179 1.343040 3.783923 4.222328 3.679008 14 H 3.451944 2.136427 4.217447 4.918023 4.600692 15 H 2.698724 2.132979 4.663169 4.876709 4.042489 16 C 2.530302 1.490129 1.476131 2.473964 2.879824 6 7 8 9 10 6 H 0.000000 7 H 5.012771 0.000000 8 H 4.307088 2.487801 0.000000 9 H 2.487769 4.307105 2.466103 0.000000 10 C 4.662684 2.642526 4.575138 5.309617 0.000000 11 H 5.614001 2.437200 4.760161 5.936499 1.079194 12 H 4.923193 3.721879 5.559793 6.001702 1.079425 13 C 2.642580 4.662646 5.309614 4.575146 2.943953 14 H 3.721845 4.922924 6.001489 5.559644 2.695013 15 H 2.437437 5.614118 5.936687 4.760366 4.023217 16 C 3.502579 2.190527 3.474030 3.967824 1.343049 11 12 13 14 15 11 H 0.000000 12 H 1.805821 0.000000 13 C 4.023138 2.695215 0.000000 14 H 3.718885 2.071560 1.079339 0.000000 15 H 5.102395 3.719104 1.079274 1.805829 0.000000 16 C 2.132843 2.136597 2.488076 2.766015 3.486092 16 16 C 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 -0.691261 -1.417166 0.000066 2 6 0 0.622976 -0.745086 -0.000028 3 6 0 -0.691233 1.417172 -0.000108 4 6 0 -1.850913 0.729129 -0.000048 5 6 0 -1.850921 -0.729100 0.000086 6 1 0 -0.679411 -2.506385 0.000085 7 1 0 -0.679336 2.506386 -0.000222 8 1 0 -2.816581 1.233069 -0.000109 9 1 0 -2.816599 -1.233033 0.000188 10 6 0 1.752316 1.471973 0.000148 11 1 0 1.757453 2.551154 0.000122 12 1 0 2.739714 1.035848 0.000253 13 6 0 1.752304 -1.471980 -0.000123 14 1 0 2.739543 -1.035711 -0.000271 15 1 0 1.757613 -2.551241 0.000048 16 6 0 0.623000 0.745043 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2130006 2.3513028 1.3577148 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 186.5823511249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873392748859E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.001002824 0.002031471 -0.000000686 2 6 -0.001689743 0.002657525 -0.000003239 3 6 -0.001262928 -0.001894456 0.000000569 4 6 0.001958696 -0.000320592 0.000001742 5 6 0.001248564 -0.001530200 0.000000820 6 1 0.000216680 -0.000359328 0.000002257 7 1 0.000418147 -0.000006551 0.000000118 8 1 -0.000133975 -0.000528071 0.000000627 9 1 0.000392868 0.000380648 -0.000001153 10 6 -0.000729031 0.000131818 -0.000005765 11 1 0.000732328 -0.000215060 0.000002960 12 1 0.000706683 0.000191165 0.000001145 13 6 -0.000520959 0.000533460 0.000007388 14 1 0.000234211 -0.000726334 0.000000419 15 1 0.000565375 -0.000483766 -0.000005590 16 6 -0.003139739 0.000138271 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139739 RMS 0.000938278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440857 RMS 0.000675676 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.20D-04 DEPred=-3.96D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 8.4853D-01 2.2054D-01 Trust test= 1.06D+00 RLast= 7.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02332 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16021 Eigenvalues --- 0.16388 0.22000 0.22430 0.24449 0.25000 Eigenvalues --- 0.26415 0.33708 0.33721 0.33725 0.33784 Eigenvalues --- 0.36818 0.37230 0.37230 0.37240 0.42344 Eigenvalues --- 0.43918 0.45859 0.46451 0.47669 0.53930 Eigenvalues --- 0.58072 0.76406 RFO step: Lambda=-9.26012355D-05 EMin= 2.15231338D-02 Quartic linear search produced a step of 0.08879. Iteration 1 RMS(Cart)= 0.00303030 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78945 -0.00243 0.00045 -0.00441 -0.00396 2.78549 R2 2.54815 -0.00225 0.00056 -0.00577 -0.00521 2.54294 R3 2.05845 0.00021 0.00008 0.00053 0.00060 2.05905 R4 2.53798 0.00073 -0.00035 0.00131 0.00096 2.53894 R5 2.81594 -0.00202 0.00007 -0.00324 -0.00317 2.81276 R6 2.54816 -0.00226 0.00056 -0.00578 -0.00522 2.54294 R7 2.05844 0.00021 0.00008 0.00053 0.00061 2.05905 R8 2.78948 -0.00244 0.00045 -0.00444 -0.00399 2.78549 R9 2.75565 -0.00088 0.00093 -0.00093 0.00000 2.75565 R10 2.05839 -0.00037 -0.00003 -0.00136 -0.00139 2.05700 R11 2.05840 -0.00038 -0.00003 -0.00136 -0.00139 2.05701 R12 2.03938 0.00018 0.00038 0.00073 0.00111 2.04049 R13 2.03982 0.00026 0.00033 0.00096 0.00129 2.04111 R14 2.53800 0.00071 -0.00034 0.00128 0.00094 2.53894 R15 2.03965 0.00031 0.00036 0.00111 0.00146 2.04112 R16 2.03953 0.00014 0.00035 0.00060 0.00095 2.04048 A1 2.13338 -0.00022 0.00043 -0.00063 -0.00020 2.13317 A2 2.03263 -0.00027 -0.00208 -0.00278 -0.00486 2.02777 A3 2.11718 0.00048 0.00165 0.00341 0.00506 2.12224 A4 2.09698 -0.00015 0.00042 -0.00060 -0.00018 2.09680 A5 2.04353 0.00021 -0.00009 0.00034 0.00025 2.04377 A6 2.14268 -0.00006 -0.00033 0.00027 -0.00007 2.14261 A7 2.11720 0.00048 0.00164 0.00339 0.00503 2.12223 A8 2.13337 -0.00021 0.00042 -0.00062 -0.00020 2.13317 A9 2.03262 -0.00027 -0.00207 -0.00277 -0.00484 2.02778 A10 2.10628 0.00000 -0.00034 0.00029 -0.00005 2.10624 A11 2.12513 0.00041 0.00175 0.00310 0.00485 2.12998 A12 2.05177 -0.00041 -0.00141 -0.00339 -0.00480 2.04697 A13 2.10629 0.00000 -0.00033 0.00028 -0.00005 2.10624 A14 2.12512 0.00041 0.00175 0.00311 0.00486 2.12998 A15 2.05177 -0.00041 -0.00141 -0.00339 -0.00481 2.04696 A16 1.98196 -0.00097 -0.00220 -0.00787 -0.01007 1.97189 A17 2.14748 0.00054 0.00123 0.00424 0.00547 2.15295 A18 2.15374 0.00043 0.00097 0.00363 0.00460 2.15834 A19 2.15359 0.00045 0.00094 0.00373 0.00468 2.15827 A20 2.14762 0.00052 0.00126 0.00415 0.00541 2.15303 A21 1.98198 -0.00097 -0.00220 -0.00788 -0.01009 1.97189 A22 2.04352 0.00021 -0.00009 0.00034 0.00025 2.04378 A23 2.14274 -0.00007 -0.00034 0.00023 -0.00011 2.14262 A24 2.09692 -0.00014 0.00043 -0.00057 -0.00014 2.09678 D1 -3.14153 0.00000 0.00001 0.00004 0.00005 -3.14148 D2 0.00007 0.00000 0.00000 0.00001 0.00000 0.00007 D3 0.00003 0.00000 0.00001 0.00006 0.00007 0.00010 D4 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D5 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D7 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D8 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D9 3.14151 0.00000 0.00006 0.00000 0.00006 3.14157 D10 -0.00020 0.00001 0.00002 0.00021 0.00024 0.00004 D11 -0.00009 0.00000 0.00007 0.00004 0.00011 0.00002 D12 3.14139 0.00001 0.00004 0.00025 0.00029 -3.14151 D13 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D14 3.14138 0.00000 0.00000 0.00002 0.00002 3.14141 D15 3.14143 0.00000 -0.00001 -0.00002 -0.00003 3.14141 D16 -0.00021 0.00000 -0.00001 -0.00002 -0.00003 -0.00023 D17 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D18 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D19 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D20 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D21 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00013 D22 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14142 D23 -3.14146 0.00000 0.00000 0.00000 -0.00001 -3.14147 D24 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D25 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D26 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D27 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D28 -0.00007 0.00000 0.00002 0.00001 0.00003 -0.00005 D29 3.14155 0.00000 0.00001 0.00010 0.00011 -3.14153 D30 -0.00009 0.00000 0.00002 0.00010 0.00011 0.00002 D31 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 D32 3.14156 0.00000 0.00003 -0.00002 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.008832 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-4.902732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976689 1.111205 0.000318 2 6 0 -1.504588 1.036054 0.000778 3 6 0 -1.560043 3.562725 -0.001236 4 6 0 -2.905619 3.547308 -0.001616 5 6 0 -3.635220 2.284726 -0.000787 6 1 0 -3.506689 0.159189 0.000915 7 1 0 -0.999860 4.497296 -0.001872 8 1 0 -3.493606 4.463355 -0.002550 9 1 0 -4.722498 2.336755 -0.001110 10 6 0 0.582142 2.389061 0.000594 11 1 0 1.132021 3.318339 0.000141 12 1 0 1.223180 1.519748 0.001552 13 6 0 -0.890136 -0.158757 0.001753 14 1 0 0.183152 -0.279985 0.002110 15 1 0 -1.420619 -1.099236 0.002207 16 6 0 -0.759867 2.324804 0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474018 0.000000 3 C 2.831402 2.527280 0.000000 4 C 2.437141 2.875638 1.345665 0.000000 5 C 1.345666 2.469570 2.437138 1.458229 0.000000 6 H 1.089603 2.185704 3.920905 3.441024 2.129421 7 H 3.920902 3.497850 1.089601 2.129412 3.441017 8 H 3.391773 3.962650 2.133026 1.088517 2.183227 9 H 2.133032 3.470846 3.391773 2.183229 1.088522 10 C 3.781296 2.486981 2.442632 3.675054 4.218654 11 H 4.664005 3.487196 2.703134 4.044128 4.878006 12 H 4.219693 2.770322 3.452549 4.599782 4.918257 13 C 2.442643 1.343549 3.781297 4.218661 3.675065 14 H 3.452536 2.140193 4.219616 4.918200 4.599752 15 H 2.703222 2.136941 4.664047 4.878075 4.044214 16 C 2.527276 1.488451 1.474020 2.469570 2.875633 6 7 8 9 10 6 H 0.000000 7 H 5.010327 0.000000 8 H 4.304188 2.493977 0.000000 9 H 2.493991 4.304181 2.456137 0.000000 10 C 4.657347 2.635791 4.573229 5.304899 0.000000 11 H 5.612296 2.436156 4.765237 5.936236 1.079780 12 H 4.921665 3.715873 5.559938 6.001550 1.080109 13 C 2.635800 4.657347 5.304902 4.573246 2.942615 14 H 3.715885 4.921580 6.001486 5.559922 2.698704 15 H 2.436252 5.612329 5.936305 4.765338 4.022347 16 C 3.497846 2.185709 3.470841 3.962650 1.343547 11 12 13 14 15 11 H 0.000000 12 H 1.800900 0.000000 13 C 4.022352 2.698793 0.000000 14 H 3.721329 2.078629 1.080113 0.000000 15 H 5.102053 3.721392 1.079775 1.800904 0.000000 16 C 2.136902 2.140232 2.486975 2.770236 3.487212 16 16 C 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 -0.691393 -1.415704 0.000088 2 6 0 0.620800 -0.744230 0.000001 3 6 0 -0.691396 1.415698 -0.000112 4 6 0 -1.848726 0.729112 -0.000055 5 6 0 -1.848724 -0.729118 0.000075 6 1 0 -0.673958 -2.505168 0.000152 7 1 0 -0.673969 2.505159 -0.000238 8 1 0 -2.816153 1.228065 -0.000112 9 1 0 -2.816156 -1.228072 0.000153 10 6 0 1.750603 1.471311 0.000131 11 1 0 1.761755 2.551032 0.000187 12 1 0 2.740582 1.039364 0.000228 13 6 0 1.750617 -1.471304 -0.000117 14 1 0 2.740560 -1.039264 -0.000209 15 1 0 1.761863 -2.551021 -0.000188 16 6 0 0.620798 0.744221 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171134 2.3554428 1.3598295 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 186.6628604196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872957651550E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001136735 -0.001183564 0.000001748 2 6 0.000135099 0.000700559 -0.000004626 3 6 0.001592898 -0.000395372 0.000000153 4 6 -0.001036953 0.000041577 -0.000000267 5 6 -0.000555754 0.000875834 -0.000000687 6 1 -0.000297359 -0.000163143 0.000000702 7 1 -0.000005616 0.000339869 0.000000393 8 1 -0.000058367 0.000135005 -0.000000310 9 1 -0.000143768 -0.000017300 -0.000000388 10 6 -0.000110422 0.000032599 0.000001528 11 1 -0.000028548 -0.000154164 -0.000001699 12 1 -0.000025282 0.000100363 -0.000000169 13 6 -0.000077900 0.000086703 -0.000003664 14 1 -0.000099235 -0.000032791 0.000000814 15 1 0.000116283 0.000104492 0.000002538 16 6 -0.000541812 -0.000470667 0.000003936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592898 RMS 0.000431433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182176 RMS 0.000242840 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.35D-05 DEPred=-4.90D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3833D-02 Trust test= 8.87D-01 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02332 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09274 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16038 Eigenvalues --- 0.16661 0.22000 0.22274 0.24449 0.25000 Eigenvalues --- 0.26291 0.33488 0.33716 0.33721 0.33807 Eigenvalues --- 0.37011 0.37210 0.37230 0.37231 0.41434 Eigenvalues --- 0.42339 0.43804 0.46451 0.47307 0.53930 Eigenvalues --- 0.68758 0.76263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.99721996D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89716 0.10284 Iteration 1 RMS(Cart)= 0.00066042 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78549 -0.00024 0.00041 -0.00138 -0.00097 2.78452 R2 2.54294 0.00118 0.00054 0.00143 0.00196 2.54490 R3 2.05905 0.00029 -0.00006 0.00086 0.00080 2.05985 R4 2.53894 -0.00017 -0.00010 0.00021 0.00011 2.53905 R5 2.81276 -0.00060 0.00033 -0.00174 -0.00141 2.81135 R6 2.54294 0.00118 0.00054 0.00143 0.00196 2.54490 R7 2.05905 0.00029 -0.00006 0.00086 0.00080 2.05985 R8 2.78549 -0.00024 0.00041 -0.00138 -0.00097 2.78452 R9 2.75565 0.00017 0.00000 0.00006 0.00006 2.75572 R10 2.05700 0.00015 0.00014 0.00019 0.00033 2.05733 R11 2.05701 0.00014 0.00014 0.00018 0.00032 2.05733 R12 2.04049 -0.00015 -0.00011 -0.00029 -0.00040 2.04008 R13 2.04111 -0.00010 -0.00013 -0.00011 -0.00024 2.04087 R14 2.53894 -0.00017 -0.00010 0.00021 0.00011 2.53905 R15 2.04112 -0.00009 -0.00015 -0.00009 -0.00024 2.04088 R16 2.04048 -0.00015 -0.00010 -0.00031 -0.00041 2.04007 A1 2.13317 -0.00018 0.00002 -0.00085 -0.00083 2.13234 A2 2.02777 0.00028 0.00050 0.00130 0.00180 2.02957 A3 2.12224 -0.00010 -0.00052 -0.00045 -0.00097 2.12127 A4 2.09680 -0.00013 0.00002 -0.00059 -0.00057 2.09623 A5 2.04377 0.00032 -0.00003 0.00088 0.00086 2.04463 A6 2.14261 -0.00019 0.00001 -0.00030 -0.00029 2.14232 A7 2.12223 -0.00009 -0.00052 -0.00045 -0.00096 2.12127 A8 2.13317 -0.00018 0.00002 -0.00085 -0.00083 2.13234 A9 2.02778 0.00027 0.00050 0.00130 0.00179 2.02958 A10 2.10624 -0.00014 0.00000 -0.00003 -0.00002 2.10621 A11 2.12998 0.00005 -0.00050 0.00012 -0.00038 2.12960 A12 2.04697 0.00009 0.00049 -0.00009 0.00040 2.04737 A13 2.10624 -0.00014 0.00001 -0.00003 -0.00003 2.10621 A14 2.12998 0.00005 -0.00050 0.00012 -0.00038 2.12960 A15 2.04696 0.00010 0.00049 -0.00009 0.00041 2.04737 A16 1.97189 -0.00006 0.00104 -0.00129 -0.00025 1.97163 A17 2.15295 0.00005 -0.00056 0.00072 0.00016 2.15311 A18 2.15834 0.00002 -0.00047 0.00057 0.00009 2.15844 A19 2.15827 0.00003 -0.00048 0.00064 0.00016 2.15842 A20 2.15303 0.00004 -0.00056 0.00065 0.00010 2.15312 A21 1.97189 -0.00006 0.00104 -0.00129 -0.00025 1.97164 A22 2.04378 0.00032 -0.00003 0.00088 0.00085 2.04463 A23 2.14262 -0.00019 0.00001 -0.00031 -0.00029 2.14233 A24 2.09678 -0.00013 0.00001 -0.00057 -0.00056 2.09622 D1 -3.14148 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D2 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D3 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D4 -3.14153 0.00000 0.00000 0.00003 0.00003 -3.14150 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 -3.14156 0.00000 0.00001 -0.00002 -0.00002 -3.14157 D8 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D9 3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14159 D10 0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D11 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D12 -3.14151 0.00000 -0.00003 -0.00005 -0.00008 3.14159 D13 -0.00014 0.00000 0.00000 -0.00002 -0.00003 -0.00017 D14 3.14141 0.00000 0.00000 0.00000 0.00000 3.14140 D15 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D16 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00020 D17 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D18 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D20 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D21 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D22 -3.14142 0.00000 0.00000 -0.00002 -0.00001 -3.14144 D23 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D24 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D25 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D26 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D27 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D29 -3.14153 0.00000 -0.00001 -0.00005 -0.00006 -3.14159 D30 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 D31 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D32 3.14158 0.00000 0.00000 0.00001 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.001858 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.515723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976305 1.110389 0.000311 2 6 0 -1.504653 1.036534 0.000756 3 6 0 -1.559153 3.562808 -0.001223 4 6 0 -2.905768 3.547408 -0.001614 5 6 0 -3.635381 2.284794 -0.000796 6 1 0 -3.507404 0.158502 0.000916 7 1 0 -0.999632 4.498270 -0.001839 8 1 0 -3.493484 4.463835 -0.002550 9 1 0 -4.722849 2.336387 -0.001123 10 6 0 0.581777 2.388509 0.000597 11 1 0 1.131964 3.317356 0.000112 12 1 0 1.222568 1.519172 0.001547 13 6 0 -0.889826 -0.158149 0.001738 14 1 0 0.183354 -0.279219 0.002111 15 1 0 -1.419838 -1.098647 0.002246 16 6 0 -0.760310 2.324639 0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473504 0.000000 3 C 2.832434 2.526863 0.000000 4 C 2.438041 2.875347 1.346704 0.000000 5 C 1.346704 2.469445 2.438041 1.458262 0.000000 6 H 1.090025 2.186767 3.922370 3.441897 2.130141 7 H 3.922369 3.498382 1.090024 2.130139 3.441896 8 H 3.393093 3.962556 2.133890 1.088691 2.183656 9 H 2.133891 3.470794 3.393094 2.183657 1.088692 10 C 3.780679 2.486167 2.441836 3.675054 4.218433 11 H 4.663537 3.486244 2.702287 4.044281 4.877885 12 H 4.218724 2.769598 3.451728 4.599664 4.917911 13 C 2.441841 1.343607 3.780678 4.218434 3.675058 14 H 3.451733 2.140228 4.218710 4.917902 4.599664 15 H 2.702301 2.136865 4.663538 4.877892 4.044294 16 C 2.526863 1.487704 1.473504 2.469445 2.875347 6 7 8 9 10 6 H 0.000000 7 H 5.012236 0.000000 8 H 4.305357 2.494089 0.000000 9 H 2.494092 4.305356 2.457108 0.000000 10 C 4.657717 2.636656 4.573263 5.304883 0.000000 11 H 5.612672 2.436855 4.765415 5.936425 1.079566 12 H 4.921793 3.716613 5.559874 6.001319 1.079982 13 C 2.636661 4.657715 5.304883 4.573269 2.941272 14 H 3.716624 4.921776 6.001309 5.559877 2.697316 15 H 2.436874 5.612671 5.936433 4.765433 4.020786 16 C 3.498381 2.186768 3.470793 3.962557 1.343606 11 12 13 14 15 11 H 0.000000 12 H 1.800466 0.000000 13 C 4.020792 2.697334 0.000000 14 H 3.719572 2.077059 1.079988 0.000000 15 H 5.100273 3.719581 1.079560 1.800469 0.000000 16 C 2.136864 2.140229 2.486164 2.769581 3.486240 16 16 C 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 -0.690702 -1.416217 0.000088 2 6 0 0.620459 -0.743854 -0.000014 3 6 0 -0.690696 1.416217 -0.000104 4 6 0 -1.848939 0.729133 -0.000056 5 6 0 -1.848942 -0.729129 0.000071 6 1 0 -0.674289 -2.506119 0.000165 7 1 0 -0.674283 2.506118 -0.000215 8 1 0 -2.816319 1.228558 -0.000117 9 1 0 -2.816324 -1.228550 0.000146 10 6 0 1.750533 1.470634 0.000131 11 1 0 1.762175 2.550138 0.000149 12 1 0 2.740307 1.038537 0.000223 13 6 0 1.750532 -1.470637 -0.000122 14 1 0 2.740305 -1.038522 -0.000198 15 1 0 1.762187 -2.550135 -0.000133 16 6 0 0.620462 0.743849 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176362 2.3556402 1.3599887 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 186.6632091648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907490683E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125179 -0.000078797 -0.000000407 2 6 0.000067847 0.000173681 -0.000000184 3 6 0.000129872 -0.000069370 0.000000155 4 6 -0.000022081 -0.000023183 -0.000000372 5 6 0.000008603 0.000030828 0.000000166 6 1 -0.000083502 0.000040065 0.000000233 7 1 -0.000076082 0.000052533 0.000000294 8 1 0.000016050 0.000005439 -0.000000017 9 1 0.000003661 -0.000016679 -0.000000064 10 6 -0.000064038 0.000010073 -0.000000896 11 1 0.000013483 -0.000049968 0.000000075 12 1 0.000013112 0.000033719 0.000000384 13 6 -0.000037456 0.000054012 0.000000785 14 1 -0.000025244 -0.000028620 -0.000000587 15 1 0.000048661 0.000011286 -0.000000119 16 6 -0.000118063 -0.000145019 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173681 RMS 0.000055811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173540 RMS 0.000035322 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.02D-06 DEPred=-4.52D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-03 DXNew= 8.4853D-01 1.5403D-02 Trust test= 1.11D+00 RLast= 5.13D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02331 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09765 0.14033 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16085 0.22000 0.22112 0.24450 0.25000 Eigenvalues --- 0.26168 0.33509 0.33717 0.33721 0.33879 Eigenvalues --- 0.36823 0.37197 0.37230 0.37231 0.42339 Eigenvalues --- 0.42559 0.44574 0.46451 0.47061 0.53930 Eigenvalues --- 0.70358 0.76925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.94637550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14555 -0.13110 -0.01445 Iteration 1 RMS(Cart)= 0.00025837 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78452 -0.00004 -0.00020 0.00002 -0.00017 2.78435 R2 2.54490 -0.00001 0.00021 -0.00012 0.00009 2.54499 R3 2.05985 0.00001 0.00012 -0.00006 0.00006 2.05991 R4 2.53905 -0.00004 0.00003 -0.00001 0.00002 2.53907 R5 2.81135 -0.00017 -0.00025 -0.00022 -0.00047 2.81088 R6 2.54490 -0.00001 0.00021 -0.00012 0.00009 2.54499 R7 2.05985 0.00001 0.00013 -0.00006 0.00006 2.05991 R8 2.78452 -0.00004 -0.00020 0.00003 -0.00017 2.78435 R9 2.75572 -0.00004 0.00001 -0.00014 -0.00013 2.75558 R10 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05733 R11 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05733 R12 2.04008 -0.00004 -0.00004 -0.00008 -0.00012 2.03997 R13 2.04087 -0.00002 -0.00002 -0.00004 -0.00006 2.04081 R14 2.53905 -0.00004 0.00003 -0.00001 0.00002 2.53907 R15 2.04088 -0.00002 -0.00001 -0.00005 -0.00006 2.04082 R16 2.04007 -0.00003 -0.00005 -0.00007 -0.00011 2.03996 A1 2.13234 -0.00002 -0.00012 -0.00003 -0.00016 2.13218 A2 2.02957 0.00011 0.00019 0.00061 0.00080 2.03038 A3 2.12127 -0.00008 -0.00007 -0.00058 -0.00064 2.12063 A4 2.09623 0.00000 -0.00009 0.00002 -0.00006 2.09616 A5 2.04463 0.00003 0.00013 0.00001 0.00014 2.04477 A6 2.14232 -0.00003 -0.00004 -0.00003 -0.00007 2.14225 A7 2.12127 -0.00008 -0.00007 -0.00057 -0.00064 2.12063 A8 2.13234 -0.00002 -0.00012 -0.00003 -0.00016 2.13218 A9 2.02958 0.00011 0.00019 0.00061 0.00080 2.03038 A10 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A11 2.12960 -0.00002 0.00002 -0.00015 -0.00014 2.12947 A12 2.04737 0.00002 -0.00001 0.00013 0.00012 2.04749 A13 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A14 2.12960 -0.00002 0.00002 -0.00015 -0.00014 2.12947 A15 2.04737 0.00002 -0.00001 0.00013 0.00012 2.04749 A16 1.97163 -0.00005 -0.00018 -0.00017 -0.00035 1.97128 A17 2.15311 0.00003 0.00010 0.00011 0.00021 2.15333 A18 2.15844 0.00002 0.00008 0.00006 0.00014 2.15857 A19 2.15842 0.00002 0.00009 0.00006 0.00015 2.15857 A20 2.15312 0.00003 0.00009 0.00011 0.00020 2.15333 A21 1.97164 -0.00005 -0.00018 -0.00017 -0.00035 1.97129 A22 2.04463 0.00003 0.00013 0.00001 0.00014 2.04477 A23 2.14233 -0.00003 -0.00004 -0.00003 -0.00008 2.14225 A24 2.09622 0.00000 -0.00008 0.00003 -0.00006 2.09616 D1 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D2 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D3 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D4 -3.14150 0.00000 0.00000 0.00000 0.00001 -3.14149 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D13 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D14 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D15 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D16 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D20 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D21 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D22 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D23 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D24 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D25 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D26 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D27 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D29 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D30 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D32 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.312247D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,6) 1.09 -DE/DX = 0.0 ! ! R4 R(2,13) 1.3436 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4877 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4583 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0796 -DE/DX = 0.0 ! ! R13 R(10,12) 1.08 -DE/DX = 0.0 ! ! R14 R(10,16) 1.3436 -DE/DX = 0.0 ! ! R15 R(13,14) 1.08 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1741 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.286 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 121.5399 -DE/DX = -0.0001 ! ! A4 A(1,2,13) 120.105 -DE/DX = 0.0 ! ! A5 A(1,2,16) 117.1489 -DE/DX = 0.0 ! ! A6 A(13,2,16) 122.7461 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.5397 -DE/DX = -0.0001 ! ! A8 A(4,3,16) 122.1741 -DE/DX = 0.0 ! ! A9 A(7,3,16) 116.2861 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.677 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0173 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3056 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.677 -DE/DX = 0.0 ! ! A14 A(1,5,9) 122.0173 -DE/DX = 0.0 ! ! A15 A(4,5,9) 117.3056 -DE/DX = 0.0 ! ! A16 A(11,10,12) 112.9663 -DE/DX = 0.0 ! ! A17 A(11,10,16) 123.3643 -DE/DX = 0.0 ! ! A18 A(12,10,16) 123.6694 -DE/DX = 0.0 ! ! A19 A(2,13,14) 123.6686 -DE/DX = 0.0 ! ! A20 A(2,13,15) 123.3648 -DE/DX = 0.0 ! ! A21 A(14,13,15) 112.9666 -DE/DX = 0.0 ! ! A22 A(2,16,3) 117.1488 -DE/DX = 0.0 ! ! A23 A(2,16,10) 122.7465 -DE/DX = 0.0 ! ! A24 A(3,16,10) 120.1047 -DE/DX = 0.0 ! ! D1 D(5,1,2,13) -179.9936 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 0.006 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 0.0057 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.9947 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.999 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,13,14) 180.0001 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) -0.0004 -DE/DX = 0.0 ! ! D11 D(16,2,13,14) 0.0005 -DE/DX = 0.0 ! ! D12 D(16,2,13,15) -180.0001 -DE/DX = 0.0 ! ! D13 D(1,2,16,3) -0.0096 -DE/DX = 0.0 ! ! D14 D(1,2,16,10) 179.9891 -DE/DX = 0.0 ! ! D15 D(13,2,16,3) 179.99 -DE/DX = 0.0 ! ! D16 D(13,2,16,10) -0.0113 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 179.999 -DE/DX = 0.0 ! ! D18 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D20 D(16,3,4,8) 179.9989 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) 0.0077 -DE/DX = 0.0 ! ! D22 D(4,3,16,10) -179.991 -DE/DX = 0.0 ! ! D23 D(7,3,16,2) -179.9928 -DE/DX = 0.0 ! ! D24 D(7,3,16,10) 0.0085 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -0.0027 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9976 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) 179.9968 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0029 -DE/DX = 0.0 ! ! D29 D(11,10,16,2) -179.9996 -DE/DX = 0.0 ! ! D30 D(11,10,16,3) -0.0009 -DE/DX = 0.0 ! ! D31 D(12,10,16,2) 0.0007 -DE/DX = 0.0 ! ! D32 D(12,10,16,3) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976305 1.110389 0.000311 2 6 0 -1.504653 1.036534 0.000756 3 6 0 -1.559153 3.562808 -0.001223 4 6 0 -2.905768 3.547408 -0.001614 5 6 0 -3.635381 2.284794 -0.000796 6 1 0 -3.507404 0.158502 0.000916 7 1 0 -0.999632 4.498270 -0.001839 8 1 0 -3.493484 4.463835 -0.002550 9 1 0 -4.722849 2.336387 -0.001123 10 6 0 0.581777 2.388509 0.000597 11 1 0 1.131964 3.317356 0.000112 12 1 0 1.222568 1.519172 0.001547 13 6 0 -0.889826 -0.158149 0.001738 14 1 0 0.183354 -0.279219 0.002111 15 1 0 -1.419838 -1.098647 0.002246 16 6 0 -0.760310 2.324639 0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473504 0.000000 3 C 2.832434 2.526863 0.000000 4 C 2.438041 2.875347 1.346704 0.000000 5 C 1.346704 2.469445 2.438041 1.458262 0.000000 6 H 1.090025 2.186767 3.922370 3.441897 2.130141 7 H 3.922369 3.498382 1.090024 2.130139 3.441896 8 H 3.393093 3.962556 2.133890 1.088691 2.183656 9 H 2.133891 3.470794 3.393094 2.183657 1.088692 10 C 3.780679 2.486167 2.441836 3.675054 4.218433 11 H 4.663537 3.486244 2.702287 4.044281 4.877885 12 H 4.218724 2.769598 3.451728 4.599664 4.917911 13 C 2.441841 1.343607 3.780678 4.218434 3.675058 14 H 3.451733 2.140228 4.218710 4.917902 4.599664 15 H 2.702301 2.136865 4.663538 4.877892 4.044294 16 C 2.526863 1.487704 1.473504 2.469445 2.875347 6 7 8 9 10 6 H 0.000000 7 H 5.012236 0.000000 8 H 4.305357 2.494089 0.000000 9 H 2.494092 4.305356 2.457108 0.000000 10 C 4.657717 2.636656 4.573263 5.304883 0.000000 11 H 5.612672 2.436855 4.765415 5.936425 1.079566 12 H 4.921793 3.716613 5.559874 6.001319 1.079982 13 C 2.636661 4.657715 5.304883 4.573269 2.941272 14 H 3.716624 4.921776 6.001309 5.559877 2.697316 15 H 2.436874 5.612671 5.936433 4.765433 4.020786 16 C 3.498381 2.186768 3.470793 3.962557 1.343606 11 12 13 14 15 11 H 0.000000 12 H 1.800466 0.000000 13 C 4.020792 2.697334 0.000000 14 H 3.719572 2.077059 1.079988 0.000000 15 H 5.100273 3.719581 1.079560 1.800469 0.000000 16 C 2.136864 2.140229 2.486164 2.769581 3.486240 16 16 C 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 -0.690702 -1.416217 0.000088 2 6 0 0.620459 -0.743854 -0.000014 3 6 0 -0.690696 1.416217 -0.000104 4 6 0 -1.848939 0.729133 -0.000056 5 6 0 -1.848942 -0.729129 0.000071 6 1 0 -0.674289 -2.506119 0.000165 7 1 0 -0.674283 2.506118 -0.000215 8 1 0 -2.816319 1.228558 -0.000117 9 1 0 -2.816324 -1.228550 0.000146 10 6 0 1.750533 1.470634 0.000131 11 1 0 1.762175 2.550138 0.000149 12 1 0 2.740307 1.038537 0.000223 13 6 0 1.750532 -1.470637 -0.000122 14 1 0 2.740305 -1.038522 -0.000198 15 1 0 1.762187 -2.550135 -0.000133 16 6 0 0.620462 0.743849 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176362 2.3556402 1.3599887 ********************************************************************** 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 -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 Alpha occ. eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 Alpha occ. eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21792 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22715 0.23027 0.23120 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 1 1 C 1S 0.35020 0.13713 0.37809 0.28299 -0.21172 2 1PX 0.00340 -0.17979 0.03915 -0.19293 -0.15749 3 1PY 0.11788 0.05536 0.00090 0.01408 -0.01187 4 1PZ -0.00001 0.00000 -0.00001 0.00001 0.00000 5 2 C 1S 0.39187 -0.30087 0.30434 -0.14477 -0.16600 6 1PX -0.05119 -0.18266 -0.00276 -0.16521 0.24536 7 1PY 0.04415 -0.01640 -0.20403 0.09604 -0.06959 8 1PZ 0.00000 0.00001 0.00000 0.00002 -0.00002 9 3 C 1S 0.35020 0.13712 -0.37809 -0.28299 -0.21173 10 1PX 0.00340 -0.17979 -0.03914 0.19293 -0.15749 11 1PY -0.11788 -0.05536 0.00090 0.01408 0.01187 12 1PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 13 4 C 1S 0.33438 0.36956 -0.17342 -0.28922 0.28445 14 1PX 0.11561 0.02836 -0.08439 -0.07222 -0.19083 15 1PY -0.04674 -0.06063 -0.11958 -0.18981 -0.12401 16 1PZ 0.00000 0.00000 0.00001 0.00002 0.00001 17 5 C 1S 0.33438 0.36956 0.17342 0.28922 0.28445 18 1PX 0.11561 0.02836 0.08439 0.07222 -0.19082 19 1PY 0.04674 0.06063 -0.11958 -0.18981 0.12401 20 1PZ -0.00001 -0.00001 0.00001 0.00001 -0.00001 21 6 H 1S 0.10977 0.03174 0.17487 0.11636 -0.08749 22 7 H 1S 0.10977 0.03174 -0.17487 -0.11636 -0.08749 23 8 H 1S 0.09876 0.14313 -0.06981 -0.14222 0.19348 24 9 H 1S 0.09876 0.14313 0.06981 0.14222 0.19348 25 10 C 1S 0.18950 -0.33463 -0.30697 0.34881 0.29546 26 1PX -0.08807 0.06599 0.11076 -0.03695 0.10970 27 1PY -0.06200 0.08585 0.00854 -0.00935 0.00951 28 1PZ -0.00001 0.00001 0.00001 0.00000 0.00001 29 11 H 1S 0.06311 -0.11402 -0.13962 0.15519 0.14309 30 12 H 1S 0.06829 -0.14968 -0.09082 0.13841 0.19985 31 13 C 1S 0.18949 -0.33462 0.30697 -0.34881 0.29546 32 1PX -0.08807 0.06599 -0.11076 0.03695 0.10970 33 1PY 0.06200 -0.08585 0.00854 -0.00935 -0.00951 34 1PZ 0.00001 -0.00001 0.00001 0.00000 -0.00001 35 14 H 1S 0.06829 -0.14967 0.09082 -0.13841 0.19985 36 15 H 1S 0.06311 -0.11401 0.13962 -0.15519 0.14309 37 16 C 1S 0.39187 -0.30088 -0.30433 0.14477 -0.16600 38 1PX -0.05119 -0.18266 0.00276 0.16521 0.24536 39 1PY -0.04415 0.01640 -0.20403 0.09604 0.06958 40 1PZ 0.00000 -0.00001 0.00000 0.00002 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 1 1 C 1S -0.27450 0.14278 -0.00834 -0.07190 0.17392 2 1PX 0.03770 0.28513 -0.06729 0.28380 0.02420 3 1PY 0.20855 -0.01827 0.28304 0.09995 -0.21998 4 1PZ -0.00001 -0.00001 -0.00002 -0.00003 0.00003 5 2 C 1S 0.22592 0.19660 -0.09990 0.02518 -0.21269 6 1PX 0.03470 -0.16379 -0.13613 -0.17034 -0.14832 7 1PY 0.30894 -0.11162 0.08551 -0.25873 0.08056 8 1PZ 0.00000 0.00003 0.00000 0.00000 0.00004 9 3 C 1S -0.27450 -0.14278 -0.00834 -0.07191 -0.17392 10 1PX 0.03770 -0.28512 -0.06729 0.28380 -0.02421 11 1PY -0.20855 -0.01827 -0.28304 -0.09995 -0.21998 12 1PZ 0.00001 0.00000 0.00002 0.00003 0.00004 13 4 C 1S 0.09094 0.23910 -0.02961 0.02950 0.18588 14 1PX -0.10707 -0.08586 0.35417 -0.11167 -0.14393 15 1PY -0.20428 0.14438 -0.13898 -0.30684 0.08094 16 1PZ 0.00002 -0.00002 0.00001 0.00003 0.00000 17 5 C 1S 0.09094 -0.23910 -0.02961 0.02949 -0.18588 18 1PX -0.10707 0.08586 0.35417 -0.11166 0.14394 19 1PY 0.20428 0.14438 0.13898 0.30684 0.08092 20 1PZ -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 21 6 H 1S -0.25020 0.07887 -0.18648 -0.09045 0.24461 22 7 H 1S -0.25020 -0.07887 -0.18647 -0.09046 -0.24461 23 8 H 1S 0.04300 0.19641 -0.26439 -0.01073 0.20789 24 9 H 1S 0.04300 -0.19641 -0.26439 -0.01073 -0.20789 25 10 C 1S -0.17165 0.25641 0.08906 0.03334 -0.03301 26 1PX -0.05839 0.21595 0.26045 -0.18519 -0.26367 27 1PY -0.17957 0.06761 0.09385 0.29063 -0.24934 28 1PZ -0.00001 0.00003 0.00003 -0.00001 -0.00002 29 11 H 1S -0.18717 0.16669 0.10366 0.19972 -0.19292 30 12 H 1S -0.07731 0.21242 0.18396 -0.17933 -0.11034 31 13 C 1S -0.17165 -0.25641 0.08906 0.03334 0.03301 32 1PX -0.05839 -0.21595 0.26045 -0.18518 0.26367 33 1PY 0.17957 0.06761 -0.09385 -0.29064 -0.24933 34 1PZ 0.00001 0.00003 -0.00003 0.00001 -0.00001 35 14 H 1S -0.07731 -0.21242 0.18396 -0.17933 0.11035 36 15 H 1S -0.18717 -0.16669 0.10367 0.19972 0.19292 37 16 C 1S 0.22593 -0.19660 -0.09990 0.02519 0.21269 38 1PX 0.03470 0.16379 -0.13613 -0.17033 0.14833 39 1PY -0.30894 -0.11162 -0.08551 0.25874 0.08055 40 1PZ 0.00000 0.00003 0.00000 0.00000 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 1 1 C 1S 0.06612 0.02597 0.07046 0.00001 -0.07017 2 1PX -0.03321 0.20820 -0.10449 0.00001 -0.19881 3 1PY 0.45457 -0.05477 -0.10626 0.00006 0.16500 4 1PZ -0.00005 0.00000 -0.00006 0.36472 -0.00004 5 2 C 1S 0.04427 0.05545 0.00964 0.00003 0.06549 6 1PX -0.17382 -0.31509 0.15126 0.00002 0.01646 7 1PY 0.01943 0.23675 0.04273 0.00002 0.17671 8 1PZ -0.00001 0.00002 -0.00011 0.41180 -0.00005 9 3 C 1S -0.06612 0.02597 -0.07045 -0.00002 -0.07017 10 1PX 0.03320 0.20820 0.10450 -0.00003 -0.19880 11 1PY 0.45457 0.05479 -0.10626 0.00003 -0.16501 12 1PZ -0.00006 -0.00002 -0.00005 0.36472 -0.00002 13 4 C 1S -0.02958 -0.05115 0.06324 0.00000 -0.01593 14 1PX -0.30969 -0.28017 -0.13660 -0.00001 0.01264 15 1PY 0.02606 0.07335 0.01603 0.00008 0.39498 16 1PZ -0.00003 -0.00002 -0.00007 0.35656 -0.00007 17 5 C 1S 0.02958 -0.05114 -0.06324 0.00000 -0.01593 18 1PX 0.30970 -0.28016 0.13660 0.00001 0.01265 19 1PY 0.02606 -0.07335 0.01604 -0.00001 -0.39498 20 1PZ -0.00003 0.00001 -0.00007 0.35656 0.00000 21 6 H 1S -0.29584 0.06048 0.10508 -0.00003 -0.16436 22 7 H 1S 0.29584 0.06049 -0.10507 -0.00001 -0.16436 23 8 H 1S 0.19307 0.18416 0.13402 0.00002 0.12242 24 9 H 1S -0.19307 0.18416 -0.13402 0.00002 0.12242 25 10 C 1S -0.02324 -0.02338 -0.03957 -0.00001 0.02880 26 1PX -0.14714 0.33716 -0.17543 -0.00011 -0.13710 27 1PY -0.02895 0.12002 0.45640 0.00013 0.29356 28 1PZ -0.00003 0.00003 -0.00007 0.26508 -0.00002 29 11 H 1S -0.02559 0.08272 0.30753 0.00010 0.23313 30 12 H 1S -0.09692 0.18718 -0.24676 -0.00010 -0.18431 31 13 C 1S 0.02324 -0.02338 0.03957 0.00002 0.02880 32 1PX 0.14713 0.33716 0.17544 0.00009 -0.13710 33 1PY -0.02894 -0.12003 0.45640 0.00009 -0.29354 34 1PZ -0.00003 -0.00003 -0.00007 0.26508 -0.00003 35 14 H 1S 0.09691 0.18718 0.24678 0.00007 -0.18432 36 15 H 1S 0.02559 0.08274 -0.30753 -0.00006 0.23312 37 16 C 1S -0.04427 0.05545 -0.00964 -0.00002 0.06549 38 1PX 0.17383 -0.31508 -0.15127 -0.00004 0.01645 39 1PY 0.01943 -0.23675 0.04273 -0.00001 -0.17671 40 1PZ -0.00001 -0.00004 -0.00011 0.41180 -0.00002 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 1 1 C 1S 0.02337 -0.02986 0.00001 -0.00001 0.00000 2 1PX 0.34209 -0.11541 0.00002 -0.00003 0.00001 3 1PY 0.05031 -0.29127 0.00002 -0.00008 0.00002 4 1PZ -0.00007 0.00009 0.22555 -0.43019 0.36635 5 2 C 1S 0.06397 0.02313 0.00000 0.00001 -0.00001 6 1PX -0.29217 0.12206 -0.00004 -0.00001 -0.00001 7 1PY -0.01286 0.37188 0.00001 0.00006 -0.00001 8 1PZ -0.00001 0.00005 -0.36027 -0.34971 -0.23244 9 3 C 1S -0.02337 -0.02986 -0.00001 0.00000 0.00000 10 1PX -0.34209 -0.11541 -0.00002 -0.00003 0.00001 11 1PY 0.05030 0.29127 0.00003 0.00009 -0.00003 12 1PZ -0.00006 -0.00009 0.22550 0.43021 -0.36635 13 4 C 1S -0.02585 0.01983 0.00001 0.00000 0.00000 14 1PX 0.29230 0.06099 0.00001 0.00000 0.00000 15 1PY 0.00809 -0.28085 0.00004 -0.00001 -0.00003 16 1PZ -0.00006 0.00000 0.44465 0.26144 -0.32265 17 5 C 1S 0.02585 0.01983 0.00000 0.00000 0.00000 18 1PX -0.29230 0.06099 0.00001 -0.00001 0.00001 19 1PY 0.00809 0.28085 0.00004 0.00002 0.00003 20 1PZ -0.00005 0.00001 0.44467 -0.26139 0.32265 21 6 H 1S -0.02523 0.24150 0.00000 0.00004 0.00001 22 7 H 1S 0.02523 0.24149 0.00000 0.00004 0.00001 23 8 H 1S -0.23253 -0.14928 -0.00001 -0.00002 0.00000 24 9 H 1S 0.23253 -0.14928 0.00000 -0.00002 0.00000 25 10 C 1S 0.03686 -0.02483 0.00001 0.00000 0.00001 26 1PX -0.30502 -0.02252 0.00003 -0.00003 -0.00005 27 1PY 0.06910 0.20288 -0.00001 0.00001 -0.00002 28 1PZ -0.00006 -0.00003 -0.34875 0.35256 0.45569 29 11 H 1S 0.07523 0.16736 -0.00001 0.00001 0.00000 30 12 H 1S -0.21111 -0.11547 0.00000 -0.00001 0.00000 31 13 C 1S -0.03686 -0.02483 -0.00001 0.00000 0.00001 32 1PX 0.30502 -0.02252 -0.00002 -0.00003 -0.00005 33 1PY 0.06910 -0.20288 -0.00001 -0.00001 0.00001 34 1PZ -0.00006 0.00005 -0.34871 -0.35259 -0.45569 35 14 H 1S 0.21111 -0.11547 0.00000 -0.00001 0.00000 36 15 H 1S -0.07523 0.16736 0.00001 0.00001 0.00000 37 16 C 1S -0.06397 0.02313 0.00000 0.00000 0.00000 38 1PX 0.29217 0.12206 0.00005 -0.00002 -0.00002 39 1PY -0.01287 -0.37188 0.00000 -0.00006 0.00001 40 1PZ 0.00000 -0.00004 -0.36030 0.34967 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0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.84359 37 16 C 1S 0.00000 1.08962 38 1PX 0.00000 0.00000 0.94795 39 1PY 0.00000 0.00000 0.00000 0.94899 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.95139 Gross orbital populations: 1 1 1 C 1S 1.11380 2 1PX 0.97900 3 1PY 1.07029 4 1PZ 1.00634 5 2 C 1S 1.08962 6 1PX 0.94795 7 1PY 0.94899 8 1PZ 0.95139 9 3 C 1S 1.11380 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00634 13 4 C 1S 1.10713 14 1PX 1.04553 15 1PY 0.99085 16 1PZ 0.99459 17 5 C 1S 1.10713 18 1PX 1.04553 19 1PY 0.99085 20 1PZ 0.99459 21 6 H 1S 0.84926 22 7 H 1S 0.84926 23 8 H 1S 0.85386 24 9 H 1S 0.85386 25 10 C 1S 1.12376 26 1PX 1.07583 27 1PY 1.11876 28 1PZ 1.04768 29 11 H 1S 0.84358 30 12 H 1S 0.84178 31 13 C 1S 1.12376 32 1PX 1.07583 33 1PY 1.11876 34 1PZ 1.04768 35 14 H 1S 0.84178 36 15 H 1S 0.84359 37 16 C 1S 1.08962 38 1PX 0.94795 39 1PY 0.94899 40 1PZ 0.95139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138103 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138103 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853863 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366027 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841777 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366026 0.000000 0.000000 0.000000 14 H 0.000000 0.841777 0.000000 0.000000 15 H 0.000000 0.000000 0.843585 0.000000 16 C 0.000000 0.000000 0.000000 3.937947 Mulliken charges: 1 1 C -0.169434 2 C 0.062052 3 C -0.169434 4 C -0.138103 5 C -0.138103 6 H 0.150736 7 H 0.150736 8 H 0.146137 9 H 0.146137 10 C -0.366027 11 H 0.156415 12 H 0.158223 13 C -0.366026 14 H 0.158223 15 H 0.156415 16 C 0.062053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018698 2 C 0.062052 3 C -0.018698 4 C 0.008034 5 C 0.008034 10 C -0.051389 13 C -0.051388 16 C 0.062053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866632091648D+02 E-N=-3.231242279985D+02 KE=-2.480787419399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086271 -1.081280 2 O -1.009384 -1.000095 3 O -0.986893 -0.982688 4 O -0.899533 -0.888552 5 O -0.832918 -0.832186 6 O -0.764087 -0.752300 7 O -0.716558 -0.712472 8 O -0.625609 -0.604265 9 O -0.602179 -0.556600 10 O -0.589328 -0.589814 11 O -0.524619 -0.505946 12 O -0.520448 -0.476443 13 O -0.503361 -0.506272 14 O -0.489461 -0.472662 15 O -0.483824 -0.468035 16 O -0.445098 -0.422623 17 O -0.423303 -0.419192 18 O -0.396349 -0.399894 19 O -0.394923 -0.395014 20 O -0.315721 -0.337605 21 V -0.025008 -0.291010 22 V 0.042007 -0.252201 23 V 0.042288 -0.247883 24 V 0.098290 -0.215652 25 V 0.143710 -0.196702 26 V 0.146427 -0.192329 27 V 0.157559 -0.207733 28 V 0.171053 -0.177274 29 V 0.192493 -0.180351 30 V 0.200478 -0.188818 31 V 0.201353 -0.206586 32 V 0.214869 -0.188873 33 V 0.217919 -0.200759 34 V 0.220575 -0.217523 35 V 0.222268 -0.214227 36 V 0.225169 -0.215926 37 V 0.227155 -0.182088 38 V 0.230273 -0.198215 39 V 0.231200 -0.221234 40 V 0.242830 -0.220031 Total kinetic energy from orbitals=-2.480787419399D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8|AS6115|22-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||xylene min||0,1|C,-2.9763049518,1.110388778,0.0003108937|C,-1.5 046531355,1.036533557,0.0007563753|C,-1.559152572,3.5628081462,-0.0012 22805|C,-2.9057684396,3.5474080929,-0.0016138171|C,-3.6353808792,2.284 79447,-0.0007956319|H,-3.5074035496,0.1585020244,0.0009157905|H,-0.999 6324119,4.4982704866,-0.0018394315|H,-3.4934836502,4.4638348708,-0.002 5498606|H,-4.7228494084,2.3363866061,-0.0011227216|C,0.5817768729,2.38 85085768,0.0005973586|H,1.1319635481,3.3173562123,0.0001118415|H,1.222 5676193,1.5191716494,0.0015472621|C,-0.8898256271,-0.1581486196,0.0017 383136|H,0.1833542658,-0.2792185766,0.0021105288|H,-1.419838242,-1.098 6469235,0.0022462357|C,-0.760309799,2.3246386393,0.0000666478||Version =EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=2.854e-009|RMSF=5.581e-0 05|Dipole=-0.0841468,0.0486305,-0.0000638|PG=C01 [X(C8H8)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:57:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" ---------- xylene min ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9763049518,1.110388778,0.0003108937 C,0,-1.5046531355,1.036533557,0.0007563753 C,0,-1.559152572,3.5628081462,-0.001222805 C,0,-2.9057684396,3.5474080929,-0.0016138171 C,0,-3.6353808792,2.28479447,-0.0007956319 H,0,-3.5074035496,0.1585020244,0.0009157905 H,0,-0.9996324119,4.4982704866,-0.0018394315 H,0,-3.4934836502,4.4638348708,-0.0025498606 H,0,-4.7228494084,2.3363866061,-0.0011227216 C,0,0.5817768729,2.3885085768,0.0005973586 H,0,1.1319635481,3.3173562123,0.0001118415 H,0,1.2225676193,1.5191716494,0.0015472621 C,0,-0.8898256271,-0.1581486196,0.0017383136 H,0,0.1833542658,-0.2792185766,0.0021105288 H,0,-1.419838242,-1.0986469235,0.0022462357 C,0,-0.760309799,2.3246386393,0.0000666478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,13) 1.3436 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4583 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0796 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.3436 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.1741 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.286 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 121.5399 calculate D2E/DX2 analytically ! ! A4 A(1,2,13) 120.105 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 117.1489 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 122.7461 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.5397 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 122.1741 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 116.2861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.677 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0173 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3056 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.677 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 122.0173 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 117.3056 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 112.9663 calculate D2E/DX2 analytically ! ! A17 A(11,10,16) 123.3643 calculate D2E/DX2 analytically ! ! A18 A(12,10,16) 123.6694 calculate D2E/DX2 analytically ! ! A19 A(2,13,14) 123.6686 calculate D2E/DX2 analytically ! ! A20 A(2,13,15) 123.3648 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 112.9666 calculate D2E/DX2 analytically ! ! A22 A(2,16,3) 117.1488 calculate D2E/DX2 analytically ! ! A23 A(2,16,10) 122.7465 calculate D2E/DX2 analytically ! ! A24 A(3,16,10) 120.1047 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,13) -179.9936 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 0.006 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 0.0057 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -179.9947 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.999 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.0007 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,14) -179.9999 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,15) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(16,2,13,14) 0.0005 calculate D2E/DX2 analytically ! ! D12 D(16,2,13,15) 179.9999 calculate D2E/DX2 analytically ! ! D13 D(1,2,16,3) -0.0096 calculate D2E/DX2 analytically ! ! D14 D(1,2,16,10) 179.9891 calculate D2E/DX2 analytically ! ! D15 D(13,2,16,3) 179.99 calculate D2E/DX2 analytically ! ! D16 D(13,2,16,10) -0.0113 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,5) 179.999 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,8) -0.0005 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) -0.0015 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,8) 179.9989 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,2) 0.0077 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,10) -179.991 calculate D2E/DX2 analytically ! ! D23 D(7,3,16,2) -179.9928 calculate D2E/DX2 analytically ! ! D24 D(7,3,16,10) 0.0085 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -0.0027 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9976 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) 179.9968 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0029 calculate D2E/DX2 analytically ! ! D29 D(11,10,16,2) -179.9996 calculate D2E/DX2 analytically ! ! D30 D(11,10,16,3) -0.0009 calculate D2E/DX2 analytically ! ! D31 D(12,10,16,2) 0.0007 calculate D2E/DX2 analytically ! ! D32 D(12,10,16,3) 179.9994 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 -2.976305 1.110389 0.000311 2 6 0 -1.504653 1.036534 0.000756 3 6 0 -1.559153 3.562808 -0.001223 4 6 0 -2.905768 3.547408 -0.001614 5 6 0 -3.635381 2.284794 -0.000796 6 1 0 -3.507404 0.158502 0.000916 7 1 0 -0.999632 4.498270 -0.001839 8 1 0 -3.493484 4.463835 -0.002550 9 1 0 -4.722849 2.336387 -0.001123 10 6 0 0.581777 2.388509 0.000597 11 1 0 1.131964 3.317356 0.000112 12 1 0 1.222568 1.519172 0.001547 13 6 0 -0.889826 -0.158149 0.001738 14 1 0 0.183354 -0.279219 0.002111 15 1 0 -1.419838 -1.098647 0.002246 16 6 0 -0.760310 2.324639 0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473504 0.000000 3 C 2.832434 2.526863 0.000000 4 C 2.438041 2.875347 1.346704 0.000000 5 C 1.346704 2.469445 2.438041 1.458262 0.000000 6 H 1.090025 2.186767 3.922370 3.441897 2.130141 7 H 3.922369 3.498382 1.090024 2.130139 3.441896 8 H 3.393093 3.962556 2.133890 1.088691 2.183656 9 H 2.133891 3.470794 3.393094 2.183657 1.088692 10 C 3.780679 2.486167 2.441836 3.675054 4.218433 11 H 4.663537 3.486244 2.702287 4.044281 4.877885 12 H 4.218724 2.769598 3.451728 4.599664 4.917911 13 C 2.441841 1.343607 3.780678 4.218434 3.675058 14 H 3.451733 2.140228 4.218710 4.917902 4.599664 15 H 2.702301 2.136865 4.663538 4.877892 4.044294 16 C 2.526863 1.487704 1.473504 2.469445 2.875347 6 7 8 9 10 6 H 0.000000 7 H 5.012236 0.000000 8 H 4.305357 2.494089 0.000000 9 H 2.494092 4.305356 2.457108 0.000000 10 C 4.657717 2.636656 4.573263 5.304883 0.000000 11 H 5.612672 2.436855 4.765415 5.936425 1.079566 12 H 4.921793 3.716613 5.559874 6.001319 1.079982 13 C 2.636661 4.657715 5.304883 4.573269 2.941272 14 H 3.716624 4.921776 6.001309 5.559877 2.697316 15 H 2.436874 5.612671 5.936433 4.765433 4.020786 16 C 3.498381 2.186768 3.470793 3.962557 1.343606 11 12 13 14 15 11 H 0.000000 12 H 1.800466 0.000000 13 C 4.020792 2.697334 0.000000 14 H 3.719572 2.077059 1.079988 0.000000 15 H 5.100273 3.719581 1.079560 1.800469 0.000000 16 C 2.136864 2.140229 2.486164 2.769581 3.486240 16 16 C 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 -0.690702 -1.416217 0.000088 2 6 0 0.620459 -0.743854 -0.000014 3 6 0 -0.690696 1.416217 -0.000104 4 6 0 -1.848939 0.729133 -0.000056 5 6 0 -1.848942 -0.729129 0.000071 6 1 0 -0.674289 -2.506119 0.000165 7 1 0 -0.674283 2.506118 -0.000215 8 1 0 -2.816319 1.228558 -0.000117 9 1 0 -2.816324 -1.228550 0.000146 10 6 0 1.750533 1.470634 0.000131 11 1 0 1.762175 2.550138 0.000149 12 1 0 2.740307 1.038537 0.000223 13 6 0 1.750532 -1.470637 -0.000122 14 1 0 2.740305 -1.038522 -0.000198 15 1 0 1.762187 -2.550135 -0.000133 16 6 0 0.620462 0.743849 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176362 2.3556402 1.3599887 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.305236889420 -2.676262531162 0.000165679285 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 1.172497599380 -1.405681057286 -0.000025585661 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 -1.305226980999 2.676262544178 -0.000196061442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.493989196660 1.377861743828 -0.000105760088 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 -3.493994113984 -1.377854108438 0.000134468463 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 H6 Shell 6 S 6 bf 21 - 21 -1.274222378154 -4.735877733150 0.000312258063 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 H7 Shell 7 S 6 bf 22 - 22 -1.274209362428 4.735876395304 -0.000405746119 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 23 - 23 -5.322071600358 2.321637401838 -0.000220899283 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 24 - 24 -5.322081426021 -2.321623232041 0.000275589940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.308027790407 2.779095856001 0.000247680784 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 H11 Shell 11 S 6 bf 29 - 29 3.330028291799 4.819062002373 0.000282397107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.178429313217 1.962550288160 0.000421375833 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 31 - 34 3.308026834289 -2.779101759979 -0.000230229921 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 35 - 35 5.178425372199 -1.962521405402 -0.000374274817 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 36 - 36 3.330050511789 -4.819056405932 -0.000251655980 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 C16 Shell 16 SP 6 bf 37 - 40 1.172503503312 1.405671427665 0.000003301123 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 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 186.6632091648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\xylene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907490687E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-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=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 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 -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 Alpha occ. eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 Alpha occ. eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21792 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22715 0.23027 0.23120 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 1 1 C 1S 0.35020 0.13713 0.37809 0.28299 -0.21172 2 1PX 0.00340 -0.17979 0.03915 -0.19293 -0.15749 3 1PY 0.11788 0.05536 0.00090 0.01408 -0.01187 4 1PZ -0.00001 0.00000 -0.00001 0.00001 0.00000 5 2 C 1S 0.39187 -0.30087 0.30434 -0.14477 -0.16600 6 1PX -0.05119 -0.18266 -0.00276 -0.16521 0.24536 7 1PY 0.04415 -0.01640 -0.20403 0.09604 -0.06959 8 1PZ 0.00000 0.00001 0.00000 0.00002 -0.00002 9 3 C 1S 0.35020 0.13712 -0.37809 -0.28299 -0.21173 10 1PX 0.00340 -0.17979 -0.03914 0.19293 -0.15749 11 1PY -0.11788 -0.05536 0.00090 0.01408 0.01187 12 1PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 13 4 C 1S 0.33438 0.36956 -0.17342 -0.28922 0.28445 14 1PX 0.11561 0.02836 -0.08439 -0.07222 -0.19083 15 1PY -0.04674 -0.06063 -0.11958 -0.18981 -0.12401 16 1PZ 0.00000 0.00000 0.00001 0.00002 0.00001 17 5 C 1S 0.33438 0.36956 0.17342 0.28922 0.28445 18 1PX 0.11561 0.02836 0.08439 0.07222 -0.19082 19 1PY 0.04674 0.06063 -0.11958 -0.18981 0.12401 20 1PZ -0.00001 -0.00001 0.00001 0.00001 -0.00001 21 6 H 1S 0.10977 0.03174 0.17487 0.11636 -0.08749 22 7 H 1S 0.10977 0.03174 -0.17487 -0.11636 -0.08749 23 8 H 1S 0.09876 0.14313 -0.06981 -0.14222 0.19348 24 9 H 1S 0.09876 0.14313 0.06981 0.14222 0.19348 25 10 C 1S 0.18950 -0.33463 -0.30697 0.34881 0.29546 26 1PX -0.08807 0.06599 0.11076 -0.03695 0.10970 27 1PY -0.06200 0.08585 0.00854 -0.00935 0.00951 28 1PZ -0.00001 0.00001 0.00001 0.00000 0.00001 29 11 H 1S 0.06311 -0.11402 -0.13962 0.15519 0.14309 30 12 H 1S 0.06829 -0.14968 -0.09082 0.13841 0.19985 31 13 C 1S 0.18949 -0.33462 0.30697 -0.34881 0.29546 32 1PX -0.08807 0.06599 -0.11076 0.03695 0.10970 33 1PY 0.06200 -0.08585 0.00854 -0.00935 -0.00951 34 1PZ 0.00001 -0.00001 0.00001 0.00000 -0.00001 35 14 H 1S 0.06829 -0.14967 0.09082 -0.13841 0.19985 36 15 H 1S 0.06311 -0.11401 0.13962 -0.15519 0.14309 37 16 C 1S 0.39187 -0.30088 -0.30433 0.14477 -0.16600 38 1PX -0.05119 -0.18266 0.00276 0.16521 0.24536 39 1PY -0.04415 0.01640 -0.20403 0.09604 0.06958 40 1PZ 0.00000 -0.00001 0.00000 0.00002 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 1 1 C 1S -0.27450 0.14278 -0.00834 -0.07190 0.17392 2 1PX 0.03770 0.28513 -0.06729 0.28380 0.02420 3 1PY 0.20855 -0.01827 0.28304 0.09995 -0.21998 4 1PZ -0.00001 -0.00001 -0.00002 -0.00003 0.00003 5 2 C 1S 0.22592 0.19660 -0.09990 0.02518 -0.21269 6 1PX 0.03470 -0.16379 -0.13613 -0.17034 -0.14832 7 1PY 0.30894 -0.11162 0.08551 -0.25873 0.08056 8 1PZ 0.00000 0.00003 0.00000 0.00000 0.00004 9 3 C 1S -0.27450 -0.14278 -0.00834 -0.07191 -0.17392 10 1PX 0.03770 -0.28512 -0.06729 0.28380 -0.02421 11 1PY -0.20855 -0.01827 -0.28304 -0.09995 -0.21998 12 1PZ 0.00001 0.00000 0.00002 0.00003 0.00004 13 4 C 1S 0.09094 0.23910 -0.02961 0.02950 0.18588 14 1PX -0.10707 -0.08586 0.35417 -0.11167 -0.14393 15 1PY -0.20428 0.14438 -0.13898 -0.30684 0.08094 16 1PZ 0.00002 -0.00002 0.00001 0.00003 0.00000 17 5 C 1S 0.09094 -0.23910 -0.02961 0.02949 -0.18588 18 1PX -0.10707 0.08586 0.35417 -0.11166 0.14394 19 1PY 0.20428 0.14438 0.13898 0.30684 0.08092 20 1PZ -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 21 6 H 1S -0.25020 0.07887 -0.18648 -0.09045 0.24461 22 7 H 1S -0.25020 -0.07887 -0.18647 -0.09046 -0.24461 23 8 H 1S 0.04300 0.19641 -0.26439 -0.01073 0.20789 24 9 H 1S 0.04300 -0.19641 -0.26439 -0.01073 -0.20789 25 10 C 1S -0.17165 0.25641 0.08906 0.03334 -0.03301 26 1PX -0.05839 0.21595 0.26045 -0.18519 -0.26367 27 1PY -0.17957 0.06761 0.09385 0.29063 -0.24934 28 1PZ -0.00001 0.00003 0.00003 -0.00001 -0.00002 29 11 H 1S -0.18717 0.16669 0.10366 0.19972 -0.19292 30 12 H 1S -0.07731 0.21242 0.18396 -0.17933 -0.11034 31 13 C 1S -0.17165 -0.25641 0.08906 0.03334 0.03301 32 1PX -0.05839 -0.21595 0.26045 -0.18518 0.26367 33 1PY 0.17957 0.06761 -0.09385 -0.29064 -0.24933 34 1PZ 0.00001 0.00003 -0.00003 0.00001 -0.00001 35 14 H 1S -0.07731 -0.21242 0.18396 -0.17933 0.11035 36 15 H 1S -0.18717 -0.16669 0.10367 0.19972 0.19292 37 16 C 1S 0.22593 -0.19660 -0.09990 0.02519 0.21269 38 1PX 0.03470 0.16379 -0.13613 -0.17033 0.14833 39 1PY -0.30894 -0.11162 -0.08551 0.25874 0.08055 40 1PZ 0.00000 0.00003 0.00000 0.00000 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 1 1 C 1S 0.06612 0.02597 0.07046 0.00001 -0.07017 2 1PX -0.03321 0.20820 -0.10449 0.00001 -0.19881 3 1PY 0.45457 -0.05477 -0.10626 0.00006 0.16500 4 1PZ -0.00005 0.00000 -0.00006 0.36472 -0.00004 5 2 C 1S 0.04427 0.05545 0.00964 0.00003 0.06549 6 1PX -0.17382 -0.31509 0.15126 0.00002 0.01646 7 1PY 0.01943 0.23675 0.04273 0.00002 0.17671 8 1PZ -0.00001 0.00002 -0.00011 0.41180 -0.00005 9 3 C 1S -0.06612 0.02597 -0.07045 -0.00002 -0.07017 10 1PX 0.03320 0.20820 0.10450 -0.00003 -0.19880 11 1PY 0.45457 0.05479 -0.10626 0.00003 -0.16501 12 1PZ -0.00006 -0.00002 -0.00005 0.36472 -0.00002 13 4 C 1S -0.02958 -0.05115 0.06324 0.00000 -0.01593 14 1PX -0.30969 -0.28017 -0.13660 -0.00001 0.01264 15 1PY 0.02606 0.07335 0.01603 0.00008 0.39498 16 1PZ -0.00003 -0.00002 -0.00007 0.35656 -0.00007 17 5 C 1S 0.02958 -0.05114 -0.06324 0.00000 -0.01593 18 1PX 0.30970 -0.28016 0.13660 0.00001 0.01265 19 1PY 0.02606 -0.07335 0.01604 -0.00001 -0.39498 20 1PZ -0.00003 0.00001 -0.00007 0.35656 0.00000 21 6 H 1S -0.29584 0.06048 0.10508 -0.00003 -0.16436 22 7 H 1S 0.29584 0.06049 -0.10507 -0.00001 -0.16436 23 8 H 1S 0.19307 0.18416 0.13402 0.00002 0.12242 24 9 H 1S -0.19307 0.18416 -0.13402 0.00002 0.12242 25 10 C 1S -0.02324 -0.02338 -0.03957 -0.00001 0.02880 26 1PX -0.14714 0.33716 -0.17543 -0.00011 -0.13710 27 1PY -0.02895 0.12002 0.45640 0.00013 0.29356 28 1PZ -0.00003 0.00003 -0.00007 0.26508 -0.00002 29 11 H 1S -0.02559 0.08272 0.30753 0.00010 0.23313 30 12 H 1S -0.09692 0.18718 -0.24676 -0.00010 -0.18431 31 13 C 1S 0.02324 -0.02338 0.03957 0.00002 0.02880 32 1PX 0.14713 0.33716 0.17544 0.00009 -0.13710 33 1PY -0.02894 -0.12003 0.45640 0.00009 -0.29354 34 1PZ -0.00003 -0.00003 -0.00007 0.26508 -0.00003 35 14 H 1S 0.09691 0.18718 0.24678 0.00007 -0.18432 36 15 H 1S 0.02559 0.08274 -0.30753 -0.00006 0.23312 37 16 C 1S -0.04427 0.05545 -0.00964 -0.00002 0.06549 38 1PX 0.17383 -0.31508 -0.15127 -0.00004 0.01645 39 1PY 0.01943 -0.23675 0.04273 -0.00001 -0.17671 40 1PZ -0.00001 -0.00004 -0.00011 0.41180 -0.00002 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 1 1 C 1S 0.02337 -0.02986 0.00001 -0.00001 0.00000 2 1PX 0.34209 -0.11541 0.00002 -0.00003 0.00001 3 1PY 0.05031 -0.29127 0.00002 -0.00008 0.00002 4 1PZ -0.00007 0.00009 0.22555 -0.43019 0.36635 5 2 C 1S 0.06397 0.02313 0.00000 0.00001 -0.00001 6 1PX -0.29217 0.12206 -0.00004 -0.00001 -0.00001 7 1PY -0.01286 0.37188 0.00001 0.00006 -0.00001 8 1PZ -0.00001 0.00005 -0.36027 -0.34971 -0.23244 9 3 C 1S -0.02337 -0.02986 -0.00001 0.00000 0.00000 10 1PX -0.34209 -0.11541 -0.00002 -0.00003 0.00001 11 1PY 0.05030 0.29127 0.00003 0.00009 -0.00003 12 1PZ -0.00006 -0.00009 0.22550 0.43021 -0.36635 13 4 C 1S -0.02585 0.01983 0.00001 0.00000 0.00000 14 1PX 0.29230 0.06099 0.00001 0.00000 0.00000 15 1PY 0.00809 -0.28085 0.00004 -0.00001 -0.00003 16 1PZ -0.00006 0.00000 0.44465 0.26144 -0.32265 17 5 C 1S 0.02585 0.01983 0.00000 0.00000 0.00000 18 1PX -0.29230 0.06099 0.00001 -0.00001 0.00001 19 1PY 0.00809 0.28085 0.00004 0.00002 0.00003 20 1PZ -0.00005 0.00001 0.44467 -0.26139 0.32265 21 6 H 1S -0.02523 0.24150 0.00000 0.00004 0.00001 22 7 H 1S 0.02523 0.24149 0.00000 0.00004 0.00001 23 8 H 1S -0.23253 -0.14928 -0.00001 -0.00002 0.00000 24 9 H 1S 0.23253 -0.14928 0.00000 -0.00002 0.00000 25 10 C 1S 0.03686 -0.02483 0.00001 0.00000 0.00001 26 1PX -0.30502 -0.02252 0.00003 -0.00003 -0.00005 27 1PY 0.06910 0.20288 -0.00001 0.00001 -0.00002 28 1PZ -0.00006 -0.00003 -0.34875 0.35256 0.45569 29 11 H 1S 0.07523 0.16736 -0.00001 0.00001 0.00000 30 12 H 1S -0.21111 -0.11547 0.00000 -0.00001 0.00000 31 13 C 1S -0.03686 -0.02483 -0.00001 0.00000 0.00001 32 1PX 0.30502 -0.02252 -0.00002 -0.00003 -0.00005 33 1PY 0.06910 -0.20288 -0.00001 -0.00001 0.00001 34 1PZ -0.00006 0.00005 -0.34871 -0.35259 -0.45569 35 14 H 1S 0.21111 -0.11547 0.00000 -0.00001 0.00000 36 15 H 1S -0.07523 0.16736 0.00001 0.00001 0.00000 37 16 C 1S -0.06397 0.02313 0.00000 0.00000 0.00000 38 1PX 0.29217 0.12206 0.00005 -0.00002 -0.00002 39 1PY -0.01287 -0.37188 0.00000 -0.00006 0.00001 40 1PZ 0.00000 -0.00004 -0.36030 0.34967 0.23244 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 1 1 C 1S 0.00000 0.00001 -0.00001 0.00001 0.06725 2 1PX -0.00001 0.00003 -0.00002 0.00002 0.08155 3 1PY -0.00002 0.00004 -0.00002 -0.00002 0.18334 4 1PZ -0.36676 0.42612 -0.24837 -0.34505 -0.00003 5 2 C 1S -0.00001 0.00000 0.00000 0.00000 0.11674 6 1PX -0.00002 -0.00003 -0.00003 0.00006 0.11692 7 1PY 0.00000 0.00002 0.00001 0.00000 0.49732 8 1PZ -0.24654 -0.37400 -0.35490 0.44463 0.00000 9 3 C 1S -0.00001 -0.00001 -0.00001 0.00001 -0.06725 10 1PX 0.00000 -0.00002 -0.00001 0.00002 -0.08156 11 1PY -0.00003 0.00005 0.00003 0.00003 0.18334 12 1PZ -0.36676 0.42618 0.24825 0.34505 -0.00004 13 4 C 1S 0.00000 0.00000 -0.00001 0.00001 -0.08030 14 1PX 0.00000 0.00001 0.00000 0.00002 0.02035 15 1PY 0.00003 -0.00002 -0.00004 -0.00002 0.29180 16 1PZ 0.33207 -0.25476 -0.46468 -0.33407 -0.00002 17 5 C 1S 0.00000 0.00000 0.00000 0.00001 0.08030 18 1PX 0.00001 -0.00001 0.00001 0.00002 -0.02035 19 1PY 0.00003 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0.00000 0.00000 0.00000 0.00000 0.99459 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.84926 22 7 H 1S 0.00000 0.84926 23 8 H 1S 0.00000 0.00000 0.85386 24 9 H 1S 0.00000 0.00000 0.00000 0.85386 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.12376 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07583 27 1PY 0.00000 1.11876 28 1PZ 0.00000 0.00000 1.04768 29 11 H 1S 0.00000 0.00000 0.00000 0.84358 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84178 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.12376 32 1PX 0.00000 1.07583 33 1PY 0.00000 0.00000 1.11876 34 1PZ 0.00000 0.00000 0.00000 1.04768 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.84178 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.84359 37 16 C 1S 0.00000 1.08962 38 1PX 0.00000 0.00000 0.94795 39 1PY 0.00000 0.00000 0.00000 0.94899 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.95139 Gross orbital populations: 1 1 1 C 1S 1.11380 2 1PX 0.97900 3 1PY 1.07029 4 1PZ 1.00634 5 2 C 1S 1.08962 6 1PX 0.94795 7 1PY 0.94899 8 1PZ 0.95139 9 3 C 1S 1.11380 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00634 13 4 C 1S 1.10713 14 1PX 1.04553 15 1PY 0.99085 16 1PZ 0.99459 17 5 C 1S 1.10713 18 1PX 1.04553 19 1PY 0.99085 20 1PZ 0.99459 21 6 H 1S 0.84926 22 7 H 1S 0.84926 23 8 H 1S 0.85386 24 9 H 1S 0.85386 25 10 C 1S 1.12376 26 1PX 1.07583 27 1PY 1.11876 28 1PZ 1.04768 29 11 H 1S 0.84358 30 12 H 1S 0.84178 31 13 C 1S 1.12376 32 1PX 1.07583 33 1PY 1.11876 34 1PZ 1.04768 35 14 H 1S 0.84178 36 15 H 1S 0.84359 37 16 C 1S 1.08962 38 1PX 0.94795 39 1PY 0.94899 40 1PZ 0.95139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138103 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138103 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853863 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366027 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841777 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366026 0.000000 0.000000 0.000000 14 H 0.000000 0.841777 0.000000 0.000000 15 H 0.000000 0.000000 0.843585 0.000000 16 C 0.000000 0.000000 0.000000 3.937947 Mulliken charges: 1 1 C -0.169434 2 C 0.062052 3 C -0.169434 4 C -0.138103 5 C -0.138103 6 H 0.150736 7 H 0.150736 8 H 0.146137 9 H 0.146137 10 C -0.366027 11 H 0.156415 12 H 0.158223 13 C -0.366026 14 H 0.158223 15 H 0.156415 16 C 0.062053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018698 2 C 0.062052 3 C -0.018698 4 C 0.008034 5 C 0.008034 10 C -0.051389 13 C -0.051388 16 C 0.062053 APT charges: 1 1 C -0.193696 2 C 0.072250 3 C -0.193696 4 C -0.153126 5 C -0.153127 6 H 0.172855 7 H 0.172854 8 H 0.178378 9 H 0.178378 10 C -0.463356 11 H 0.221110 12 H 0.165560 13 C -0.463354 14 H 0.165559 15 H 0.221110 16 C 0.072253 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020841 2 C 0.072250 3 C -0.020842 4 C 0.025252 5 C 0.025252 10 C -0.076686 13 C -0.076685 16 C 0.072253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866632091648D+02 E-N=-3.231242279992D+02 KE=-2.480787419433D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086271 -1.081280 2 O -1.009384 -1.000095 3 O -0.986893 -0.982688 4 O -0.899533 -0.888552 5 O -0.832918 -0.832186 6 O -0.764087 -0.752300 7 O -0.716558 -0.712472 8 O -0.625609 -0.604265 9 O -0.602179 -0.556600 10 O -0.589328 -0.589814 11 O -0.524619 -0.505946 12 O -0.520448 -0.476443 13 O -0.503361 -0.506272 14 O -0.489461 -0.472662 15 O -0.483824 -0.468035 16 O -0.445098 -0.422623 17 O -0.423303 -0.419192 18 O -0.396349 -0.399894 19 O -0.394923 -0.395014 20 O -0.315721 -0.337605 21 V -0.025008 -0.291010 22 V 0.042007 -0.252201 23 V 0.042288 -0.247883 24 V 0.098290 -0.215652 25 V 0.143710 -0.196702 26 V 0.146427 -0.192329 27 V 0.157559 -0.207733 28 V 0.171053 -0.177274 29 V 0.192493 -0.180351 30 V 0.200478 -0.188818 31 V 0.201353 -0.206586 32 V 0.214869 -0.188873 33 V 0.217919 -0.200759 34 V 0.220575 -0.217523 35 V 0.222268 -0.214227 36 V 0.225169 -0.215926 37 V 0.227155 -0.182088 38 V 0.230273 -0.198215 39 V 0.231200 -0.221234 40 V 0.242830 -0.220031 Total kinetic energy from orbitals=-2.480787419433D+01 Exact polarizability: 107.317 0.000 101.883 0.000 0.003 13.023 Approx polarizability: 84.769 0.000 65.474 0.000 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 --- -0.0873 -0.0787 -0.0031 4.6885 5.0038 5.8227 Low frequencies --- 6.7654 194.5287 337.1516 Diagonal vibrational polarizability: 2.6901167 2.6591447 10.8015074 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 -- 6.2140 194.5287 337.1516 Red. masses -- 3.1291 3.1734 2.5163 Frc consts -- 0.0001 0.0708 0.1685 IR Inten -- 0.0000 0.8189 0.0687 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 0.18 0.00 0.00 -0.18 0.03 -0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 0.16 0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.16 0.02 0.00 0.00 6 1 0.00 0.00 -0.35 0.00 0.00 -0.40 0.02 0.03 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 0.24 0.00 0.00 0.34 0.03 0.01 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 0.34 0.03 -0.01 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 0.13 -0.09 0.23 0.00 11 1 0.00 0.00 -0.25 0.00 0.00 0.22 -0.36 0.24 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 0.41 0.00 0.00 0.28 0.01 -0.49 0.00 15 1 0.00 0.00 0.25 0.00 0.00 0.22 -0.36 -0.24 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.06 0.00 0.00 4 5 6 A A A Frequencies -- 386.3935 411.0314 419.9345 Red. masses -- 2.0951 2.2777 2.9228 Frc consts -- 0.1843 0.2267 0.3037 IR Inten -- 0.0000 9.3550 2.0958 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 -0.09 0.00 0.00 0.11 0.07 -0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.12 0.00 6 1 0.00 0.00 0.10 0.00 0.00 0.45 -0.22 -0.02 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 0.58 0.00 0.00 0.02 0.04 0.18 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 0.02 -0.04 0.18 0.00 10 6 0.00 0.00 0.03 0.00 0.00 0.06 -0.17 0.04 0.00 11 1 0.00 0.00 -0.13 0.00 0.00 0.47 -0.47 0.05 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 -0.30 0.00 0.00 -0.13 0.06 0.32 0.00 15 1 0.00 0.00 0.13 0.00 0.00 0.47 0.47 0.05 0.00 16 6 0.00 0.00 -0.10 0.00 0.00 -0.20 -0.02 -0.19 0.00 7 8 9 A A A Frequencies -- 473.5222 553.9381 576.7652 Red. masses -- 4.7267 6.8549 1.0726 Frc consts -- 0.6244 1.2393 0.2102 IR Inten -- 0.4027 0.8613 12.3079 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 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 4 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 5 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 6 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 -0.25 7 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 -0.25 8 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 -0.11 9 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 10 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 11 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 0.43 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 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 -0.48 15 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 0.43 16 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 595.3209 707.8074 805.5299 Red. masses -- 1.1189 2.6628 1.2631 Frc consts -- 0.2336 0.7860 0.4829 IR Inten -- 0.0000 0.0000 72.9883 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 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 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 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 9 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 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 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.5849 836.4055 895.8301 Red. masses -- 5.9974 3.4552 1.5253 Frc consts -- 2.3620 1.4242 0.7212 IR Inten -- 1.9301 0.7597 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 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 6 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 7 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 8 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 9 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 10 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 11 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 12 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 13 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 14 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 16 17 18 A A A Frequencies -- 951.5885 954.2838 958.9065 Red. masses -- 1.5679 1.5650 1.4496 Frc consts -- 0.8365 0.8397 0.7853 IR Inten -- 5.9141 2.6700 0.0351 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 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 7 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 8 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 10 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 12 1 0.27 0.45 0.00 -0.25 -0.42 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 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 983.7613 1029.2924 1036.8791 Red. masses -- 1.6671 1.3927 1.3613 Frc consts -- 0.9506 0.8693 0.8623 IR Inten -- 0.0000 0.0000 187.9777 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 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 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 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 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 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 16 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 22 23 24 A A A Frequencies -- 1099.0909 1163.5381 1194.4849 Red. masses -- 1.8791 1.4193 1.0642 Frc consts -- 1.3374 1.1321 0.8946 IR Inten -- 3.3523 16.1562 3.3932 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 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 7 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 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 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 16 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1631 1314.9681 1330.1487 Red. masses -- 1.3567 1.2515 1.1726 Frc consts -- 1.2856 1.2751 1.2223 IR Inten -- 0.0119 7.3785 33.1055 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 0.01 -0.03 0.00 -0.07 0.04 0.00 0.02 0.02 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.00 5 6 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 6 1 -0.67 -0.04 0.00 -0.16 0.02 0.00 -0.21 -0.02 0.00 7 1 0.67 -0.04 0.00 0.16 0.02 0.00 -0.21 0.02 0.00 8 1 0.00 -0.04 0.00 0.17 0.34 0.00 -0.06 -0.04 0.00 9 1 0.00 -0.04 0.00 -0.17 0.34 0.00 -0.06 0.04 0.00 10 6 0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 11 1 -0.14 -0.02 0.00 0.43 -0.01 0.00 -0.44 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 -0.04 0.08 0.00 -0.14 0.34 0.00 -0.18 0.46 0.00 15 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 0.00 16 6 -0.07 0.09 0.00 0.00 -0.05 0.00 0.06 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.5885 1378.0332 1414.4633 Red. masses -- 1.5120 1.7694 5.9968 Frc consts -- 1.6347 1.9797 7.0689 IR Inten -- 2.0867 4.1273 23.3014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 2 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 0.08 -0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 4 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 6 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 7 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 8 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 9 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 10 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 11 1 0.35 -0.04 0.00 0.34 -0.04 0.00 0.23 -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 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 15 1 -0.35 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 16 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 31 32 33 A A A Frequencies -- 1715.8746 1748.4184 1748.6811 Red. masses -- 10.1046 9.7326 9.4688 Frc consts -- 17.5283 17.5295 17.0595 IR Inten -- 0.2995 1.3540 0.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.18 0.00 -0.08 0.07 0.00 0.22 -0.11 0.00 2 6 -0.14 0.08 0.00 -0.36 0.31 0.00 0.32 -0.18 0.00 3 6 0.40 0.18 0.00 -0.07 -0.07 0.00 -0.22 -0.11 0.00 4 6 -0.31 -0.30 0.00 0.11 0.11 0.00 0.25 0.14 0.00 5 6 -0.31 0.30 0.00 0.11 -0.11 0.00 -0.25 0.14 0.00 6 1 -0.04 -0.17 0.00 -0.11 0.07 0.00 0.04 -0.11 0.00 7 1 -0.04 0.17 0.00 -0.11 -0.07 0.00 -0.04 -0.11 0.00 8 1 -0.22 -0.05 0.00 0.08 0.00 0.00 0.04 -0.19 0.00 9 1 -0.22 0.05 0.00 0.08 0.00 0.00 -0.04 -0.19 0.00 10 6 0.07 0.06 0.00 0.31 0.21 0.00 0.28 0.17 0.00 11 1 0.01 0.06 0.00 0.02 0.19 0.00 -0.03 0.17 0.00 12 1 0.03 -0.01 0.00 0.18 -0.09 0.00 0.17 -0.09 0.00 13 6 0.07 -0.06 0.00 0.31 -0.21 0.00 -0.28 0.17 0.00 14 1 0.03 0.01 0.00 0.18 0.10 0.00 -0.16 -0.09 0.00 15 1 0.01 -0.06 0.00 0.02 -0.19 0.00 0.03 0.17 0.00 16 6 -0.14 -0.08 0.00 -0.36 -0.30 0.00 -0.32 -0.19 0.00 34 35 36 A A A Frequencies -- 1766.0752 2726.8958 2726.9725 Red. masses -- 9.7898 1.0957 1.0942 Frc consts -- 17.9905 4.8003 4.7940 IR Inten -- 0.0382 42.8157 37.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.29 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.29 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 7 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 8 1 -0.04 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 9 1 0.04 0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 10 6 0.18 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 11 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 12 1 0.10 -0.04 0.00 0.49 -0.17 0.00 0.49 -0.18 0.00 13 6 -0.18 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 14 1 -0.10 -0.04 0.00 0.50 0.18 0.00 -0.48 -0.18 0.00 15 1 0.02 0.12 0.00 -0.04 0.47 0.00 0.04 -0.46 0.00 16 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2744.9830 2748.5990 2755.5893 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.2475 39.2625 98.3985 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 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 7 1 0.01 0.54 0.00 -0.01 -0.60 0.00 -0.01 -0.44 0.00 8 1 0.40 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 9 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 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 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 15 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2764.4093 2781.6571 2788.4193 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8637 4.8066 4.8309 IR Inten -- 190.7289 238.6990 115.0157 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 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 7 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 12 1 0.07 -0.03 0.00 0.43 -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 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.89039 766.136201327.02659 X 1.00000 0.00000 0.00000 Y 0.00000 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) 0.15442 0.11305 0.06527 Rotational constants (GHZ): 3.21764 2.35564 1.35999 Zero-point vibrational energy 325783.3 (Joules/Mol) 77.86409 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.94 279.88 485.09 555.93 591.38 (Kelvin) 604.19 681.29 796.99 829.84 856.53 1018.38 1158.98 1176.32 1203.40 1288.90 1369.12 1373.00 1379.65 1415.41 1480.92 1491.84 1581.34 1674.07 1718.60 1824.60 1891.94 1913.78 1948.95 1982.68 2035.09 2468.76 2515.58 2515.96 2540.99 3923.39 3923.50 3949.41 3954.62 3964.67 3977.36 4002.18 4011.91 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.090822 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= 0.178112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.503 87.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.562 21.542 19.332 Vibration 1 0.593 1.987 8.956 Vibration 2 0.635 1.847 2.184 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.491 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.167886D-41 -41.774986 -96.190461 Total V=0 0.199397D+16 15.299719 35.228905 Vib (Bot) 0.148846D-54 -54.827262 -126.244436 Vib (Bot) 1 0.333466D+02 1.523052 3.506957 Vib (Bot) 2 0.102714D+01 0.011628 0.026773 Vib (Bot) 3 0.551735D+00 -0.258270 -0.594688 Vib (Bot) 4 0.465829D+00 -0.331774 -0.763937 Vib (Bot) 5 0.430102D+00 -0.366428 -0.843732 Vib (Bot) 6 0.418156D+00 -0.378662 -0.871900 Vib (Bot) 7 0.355153D+00 -0.449584 -1.035206 Vib (Bot) 8 0.282231D+00 -0.549395 -1.265028 Vib (Bot) 9 0.265057D+00 -0.576661 -1.327811 Vib (Bot) 10 0.252029D+00 -0.598550 -1.378213 Vib (V=0) 0.176784D+03 2.247444 5.174930 Vib (V=0) 1 0.338504D+02 1.529563 3.521950 Vib (V=0) 2 0.164237D+01 0.215471 0.496140 Vib (V=0) 3 0.124459D+01 0.095026 0.218805 Vib (V=0) 4 0.118337D+01 0.073121 0.168367 Vib (V=0) 5 0.115954D+01 0.064284 0.148020 Vib (V=0) 6 0.115181D+01 0.061380 0.141333 Vib (V=0) 7 0.111330D+01 0.046611 0.107326 Vib (V=0) 8 0.107416D+01 0.031067 0.071535 Vib (V=0) 9 0.106591D+01 0.027721 0.063830 Vib (V=0) 10 0.105993D+01 0.025276 0.058200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270320D+06 5.431878 12.507362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125178 -0.000078797 -0.000000406 2 6 0.000067847 0.000173681 -0.000000185 3 6 0.000129872 -0.000069369 0.000000155 4 6 -0.000022081 -0.000023182 -0.000000373 5 6 0.000008603 0.000030827 0.000000165 6 1 -0.000083502 0.000040065 0.000000234 7 1 -0.000076082 0.000052533 0.000000295 8 1 0.000016050 0.000005439 -0.000000017 9 1 0.000003661 -0.000016679 -0.000000064 10 6 -0.000064039 0.000010073 -0.000000896 11 1 0.000013483 -0.000049967 0.000000075 12 1 0.000013112 0.000033718 0.000000384 13 6 -0.000037456 0.000054013 0.000000785 14 1 -0.000025244 -0.000028620 -0.000000587 15 1 0.000048661 0.000011286 -0.000000118 16 6 -0.000118063 -0.000145020 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173681 RMS 0.000055811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173541 RMS 0.000035322 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03046 0.04439 0.04451 0.08569 0.08589 Eigenvalues --- 0.10409 0.10593 0.10777 0.10934 0.11210 Eigenvalues --- 0.11225 0.14608 0.14735 0.15348 0.16555 Eigenvalues --- 0.18503 0.26234 0.26377 0.26899 0.26944 Eigenvalues --- 0.27527 0.27958 0.28031 0.28082 0.37858 Eigenvalues --- 0.38717 0.39892 0.42589 0.66352 0.71797 Eigenvalues --- 0.75008 0.76589 Angle between quadratic step and forces= 32.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030394 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78452 -0.00004 0.00000 -0.00016 -0.00016 2.78435 R2 2.54490 -0.00001 0.00000 0.00009 0.00009 2.54499 R3 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R4 2.53905 -0.00004 0.00000 -0.00003 -0.00003 2.53902 R5 2.81135 -0.00017 0.00000 -0.00047 -0.00047 2.81089 R6 2.54490 -0.00001 0.00000 0.00009 0.00009 2.54499 R7 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R8 2.78452 -0.00004 0.00000 -0.00017 -0.00017 2.78435 R9 2.75572 -0.00004 0.00000 -0.00014 -0.00014 2.75557 R10 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R11 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R12 2.04008 -0.00004 0.00000 -0.00013 -0.00013 2.03996 R13 2.04087 -0.00002 0.00000 -0.00005 -0.00005 2.04082 R14 2.53905 -0.00004 0.00000 -0.00003 -0.00003 2.53902 R15 2.04088 -0.00002 0.00000 -0.00006 -0.00006 2.04082 R16 2.04007 -0.00003 0.00000 -0.00012 -0.00012 2.03996 A1 2.13234 -0.00002 0.00000 -0.00015 -0.00015 2.13219 A2 2.02957 0.00011 0.00000 0.00092 0.00092 2.03050 A3 2.12127 -0.00008 0.00000 -0.00077 -0.00077 2.12050 A4 2.09623 0.00000 0.00000 -0.00011 -0.00011 2.09612 A5 2.04463 0.00003 0.00000 0.00013 0.00013 2.04476 A6 2.14232 -0.00003 0.00000 -0.00002 -0.00002 2.14230 A7 2.12127 -0.00008 0.00000 -0.00077 -0.00077 2.12050 A8 2.13234 -0.00002 0.00000 -0.00015 -0.00015 2.13219 A9 2.02958 0.00011 0.00000 0.00092 0.00092 2.03050 A10 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A11 2.12960 -0.00002 0.00000 -0.00019 -0.00019 2.12942 A12 2.04737 0.00002 0.00000 0.00017 0.00017 2.04754 A13 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A14 2.12960 -0.00002 0.00000 -0.00019 -0.00019 2.12942 A15 2.04737 0.00002 0.00000 0.00017 0.00017 2.04754 A16 1.97163 -0.00005 0.00000 -0.00054 -0.00054 1.97110 A17 2.15311 0.00003 0.00000 0.00031 0.00031 2.15342 A18 2.15844 0.00002 0.00000 0.00023 0.00023 2.15867 A19 2.15842 0.00002 0.00000 0.00024 0.00024 2.15867 A20 2.15312 0.00003 0.00000 0.00030 0.00030 2.15342 A21 1.97164 -0.00005 0.00000 -0.00054 -0.00054 1.97110 A22 2.04463 0.00003 0.00000 0.00013 0.00013 2.04476 A23 2.14233 -0.00003 0.00000 -0.00003 -0.00003 2.14230 A24 2.09622 0.00000 0.00000 -0.00010 -0.00010 2.09612 D1 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D2 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D3 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D4 -3.14150 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00017 0.00000 0.00000 0.00015 0.00015 -0.00002 D14 3.14140 0.00000 0.00000 0.00017 0.00017 3.14157 D15 3.14142 0.00000 0.00000 0.00015 0.00015 3.14157 D16 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D17 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D20 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D21 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D22 -3.14144 0.00000 0.00000 -0.00014 -0.00014 -3.14157 D23 -3.14147 0.00000 0.00000 -0.00011 -0.00011 -3.14158 D24 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D25 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D26 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D27 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D28 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D29 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D30 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D31 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D32 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.696353D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,6) 1.09 -DE/DX = 0.0 ! ! R4 R(2,13) 1.3436 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4877 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4583 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0796 -DE/DX = 0.0 ! ! R13 R(10,12) 1.08 -DE/DX = 0.0 ! ! R14 R(10,16) 1.3436 -DE/DX = 0.0 ! ! R15 R(13,14) 1.08 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1741 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.286 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 121.5399 -DE/DX = -0.0001 ! ! A4 A(1,2,13) 120.105 -DE/DX = 0.0 ! ! A5 A(1,2,16) 117.1489 -DE/DX = 0.0 ! ! A6 A(13,2,16) 122.7461 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.5397 -DE/DX = -0.0001 ! ! A8 A(4,3,16) 122.1741 -DE/DX = 0.0 ! ! A9 A(7,3,16) 116.2861 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.677 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0173 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3056 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.677 -DE/DX = 0.0 ! ! A14 A(1,5,9) 122.0173 -DE/DX = 0.0 ! ! A15 A(4,5,9) 117.3056 -DE/DX = 0.0 ! ! A16 A(11,10,12) 112.9663 -DE/DX = 0.0 ! ! A17 A(11,10,16) 123.3643 -DE/DX = 0.0 ! ! A18 A(12,10,16) 123.6694 -DE/DX = 0.0 ! ! A19 A(2,13,14) 123.6686 -DE/DX = 0.0 ! ! A20 A(2,13,15) 123.3648 -DE/DX = 0.0 ! ! A21 A(14,13,15) 112.9666 -DE/DX = 0.0 ! ! A22 A(2,16,3) 117.1488 -DE/DX = 0.0 ! ! A23 A(2,16,10) 122.7465 -DE/DX = 0.0 ! ! A24 A(3,16,10) 120.1047 -DE/DX = 0.0 ! ! D1 D(5,1,2,13) -179.9936 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 0.006 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 0.0057 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.9947 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.999 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,13,14) 180.0001 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) -0.0004 -DE/DX = 0.0 ! ! D11 D(16,2,13,14) 0.0005 -DE/DX = 0.0 ! ! D12 D(16,2,13,15) 179.9999 -DE/DX = 0.0 ! ! D13 D(1,2,16,3) -0.0096 -DE/DX = 0.0 ! ! D14 D(1,2,16,10) 179.9891 -DE/DX = 0.0 ! ! D15 D(13,2,16,3) 179.99 -DE/DX = 0.0 ! ! D16 D(13,2,16,10) -0.0113 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) -180.001 -DE/DX = 0.0 ! ! D18 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D20 D(16,3,4,8) 179.9989 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) 0.0077 -DE/DX = 0.0 ! ! D22 D(4,3,16,10) -179.991 -DE/DX = 0.0 ! ! D23 D(7,3,16,2) -179.9928 -DE/DX = 0.0 ! ! D24 D(7,3,16,10) 0.0085 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -0.0027 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9976 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) 179.9968 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0029 -DE/DX = 0.0 ! ! D29 D(11,10,16,2) 180.0004 -DE/DX = 0.0 ! ! D30 D(11,10,16,3) -0.0009 -DE/DX = 0.0 ! ! D31 D(12,10,16,2) 0.0007 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:57:59 2018.