Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9124. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8545 1.23546 -0.01617 C 0.54066 1.23546 -0.01617 C -0.85428 3.65164 -0.01785 C -1.55189 2.44344 -0.01686 H -1.40426 0.28314 -0.01572 H 1.09016 0.28295 -0.01486 H -1.4044 4.60392 -0.01461 H -2.65149 2.44362 -0.01704 C 0.54054 3.65172 -0.01737 C 1.20309 4.80023 -0.01808 H 1.50089 5.31428 0.90564 H 1.49851 5.31455 -0.94241 C 1.23819 2.44321 -0.01617 C 2.56411 2.44247 -0.01506 H 3.15692 2.44292 0.90948 H 3.1585 2.44135 -0.93858 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(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,13) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,9) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.3259 estimate D2E/DX2 ! ! R11 R(9,13) 1.3954 estimate D2E/DX2 ! ! R12 R(10,11) 1.0983 estimate D2E/DX2 ! ! R13 R(10,12) 1.0983 estimate D2E/DX2 ! ! R14 R(13,14) 1.3259 estimate D2E/DX2 ! ! R15 R(14,15) 1.0983 estimate D2E/DX2 ! ! R16 R(14,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,13) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.9838 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.011 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(3,9,10) 119.9827 estimate D2E/DX2 ! ! A14 A(3,9,13) 119.994 estimate D2E/DX2 ! ! A15 A(10,9,13) 120.0234 estimate D2E/DX2 ! ! A16 A(9,10,11) 122.7159 estimate D2E/DX2 ! ! A17 A(9,10,12) 122.718 estimate D2E/DX2 ! ! A18 A(11,10,12) 114.5661 estimate D2E/DX2 ! ! A19 A(2,13,9) 119.9942 estimate D2E/DX2 ! ! A20 A(2,13,14) 119.9764 estimate D2E/DX2 ! ! A21 A(9,13,14) 120.0294 estimate D2E/DX2 ! ! A22 A(13,14,15) 122.7159 estimate D2E/DX2 ! ! A23 A(13,14,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,14,16) 114.5661 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,13) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,13,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,13,14) 179.9445 estimate D2E/DX2 ! ! D11 D(6,2,13,9) -179.9777 estimate D2E/DX2 ! ! D12 D(6,2,13,14) 0.0236 estimate D2E/DX2 ! ! D13 D(7,3,4,1) -179.773 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.2527 estimate D2E/DX2 ! ! D15 D(9,3,4,1) -0.0376 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 179.9881 estimate D2E/DX2 ! ! D17 D(4,3,9,10) -179.9882 estimate D2E/DX2 ! ! D18 D(4,3,9,13) 0.0131 estimate D2E/DX2 ! ! D19 D(7,3,9,10) -0.2529 estimate D2E/DX2 ! ! D20 D(7,3,9,13) 179.7484 estimate D2E/DX2 ! ! D21 D(3,9,10,11) 90.1081 estimate D2E/DX2 ! ! D22 D(3,9,10,12) -89.8915 estimate D2E/DX2 ! ! D23 D(13,9,10,11) -89.8933 estimate D2E/DX2 ! ! D24 D(13,9,10,12) 90.1072 estimate D2E/DX2 ! ! D25 D(3,9,13,2) 0.0341 estimate D2E/DX2 ! ! D26 D(3,9,13,14) -179.9672 estimate D2E/DX2 ! ! D27 D(10,9,13,2) -179.9645 estimate D2E/DX2 ! ! D28 D(10,9,13,14) 0.0341 estimate D2E/DX2 ! ! D29 D(2,13,14,15) -90.0214 estimate D2E/DX2 ! ! D30 D(2,13,14,16) 89.9791 estimate D2E/DX2 ! ! D31 D(9,13,14,15) 89.98 estimate D2E/DX2 ! ! D32 D(9,13,14,16) -90.0196 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 -0.854503 1.235460 -0.016173 2 6 0 0.540657 1.235460 -0.016173 3 6 0 -0.854284 3.651642 -0.017851 4 6 0 -1.551885 2.443436 -0.016855 5 1 0 -1.404262 0.283143 -0.015723 6 1 0 1.090165 0.282947 -0.014858 7 1 0 -1.404404 4.603924 -0.014615 8 1 0 -2.651489 2.443619 -0.017035 9 6 0 0.540541 3.651720 -0.017372 10 6 0 1.203087 4.800234 -0.018083 11 1 0 1.500888 5.314284 0.905636 12 1 0 1.498512 5.314546 -0.942415 13 6 0 1.238195 2.443211 -0.016173 14 6 0 2.564110 2.442466 -0.015060 15 1 0 3.156920 2.442925 0.909475 16 1 0 3.158501 2.441347 -0.938576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889706 1.099765 2.165517 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.790065 2.416260 1.394825 2.416236 3.889675 10 C 4.115981 3.625801 2.356277 3.625517 5.215591 11 H 4.799417 4.290522 3.027217 4.290942 5.882277 12 H 4.799328 4.291195 3.025842 4.290089 5.882166 13 C 2.416205 1.394712 2.416356 2.790080 3.412986 14 C 3.625435 2.356104 3.625953 4.115996 4.517815 15 H 4.290258 3.026488 4.290768 4.799055 5.130792 16 H 4.290593 3.026235 4.291269 4.799720 5.131112 6 7 8 9 10 6 H 0.000000 7 H 4.989361 0.000000 8 H 4.320704 2.494423 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 C 4.518700 2.614873 4.517897 1.325916 0.000000 11 H 5.131311 3.129248 5.131693 2.130336 1.098267 12 H 5.132650 3.129332 5.130406 2.130353 1.098263 13 C 2.165330 3.413505 3.889684 1.395427 2.357285 14 C 2.614582 4.518961 5.215600 2.357357 2.722400 15 H 3.129117 5.131231 5.881840 3.027486 3.199177 16 H 3.128891 5.133278 5.882621 3.027760 3.199265 11 12 13 14 15 11 H 0.000000 12 H 1.848052 0.000000 13 C 3.026847 3.028243 0.000000 14 C 3.197728 3.200676 1.325916 0.000000 15 H 3.314689 3.798160 2.130336 1.098267 0.000000 16 H 3.795071 3.318260 2.130353 1.098263 1.848052 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840793 -0.697531 -0.000082 2 6 0 -0.632470 -1.394974 -0.000594 3 6 0 -0.632749 1.394972 -0.000202 4 6 0 -1.840913 0.697298 0.000271 5 1 0 -2.792994 -1.247490 -0.000045 6 1 0 -0.632714 -2.494629 -0.000096 7 1 0 -0.633150 2.494730 0.003851 8 1 0 -2.793169 1.247151 0.000494 9 6 0 0.575323 0.697764 -0.000234 10 6 0 1.723287 1.361263 -0.000448 11 1 0 2.238177 1.656916 0.923494 12 1 0 2.236259 1.659702 -0.924555 13 6 0 0.575412 -0.697663 -0.000071 14 6 0 1.723391 -1.361137 0.000555 15 1 0 2.237038 -1.657772 0.924873 16 1 0 2.237627 -1.658558 -0.923179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4917424 2.4034991 1.4517404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.478594540117 -1.318142210717 -0.000155807453 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 -1.195195143567 -2.636118676204 -0.001123266136 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 -1.195722356620 2.636115105085 -0.000380940776 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 -3.478821941797 1.317702640155 0.000511840562 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 H5 Shell 5 S 6 bf 17 - 17 -5.277994685073 -2.357414349152 -0.000085337973 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 H6 Shell 6 S 6 bf 18 - 18 -1.195656621845 -4.714165775337 -0.000180697845 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 19 - 19 -1.196480383108 4.714356345818 0.007277531155 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 20 - 20 -5.278324449066 2.356773719867 0.000934421634 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 C9 Shell 9 SP 6 bf 21 - 24 1.087202440185 1.318582094013 -0.000442893485 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 C10 Shell 10 SP 6 bf 25 - 28 3.256540233559 2.572414413654 -0.000845669711 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 4.229541718078 3.131116719258 1.745149853187 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 4.225917697968 3.136382068388 -1.747156448079 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 1.087371494824 -1.318392772670 -0.000134391845 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 C14 Shell 14 SP 6 bf 35 - 38 3.256737302942 -2.572176125351 0.001047936947 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 H15 Shell 15 S 6 bf 39 - 39 4.227389162332 -3.132735902199 1.747755757237 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.228502624268 -3.134219634430 -1.744555927931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.0537203890 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) = 0.240042861359 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 1.0097 ********************************************************************** 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 -- -1.12705 -1.01862 -0.99796 -0.88309 -0.84075 Alpha occ. eigenvalues -- -0.76363 -0.71789 -0.62263 -0.57634 -0.57607 Alpha occ. eigenvalues -- -0.57224 -0.52592 -0.52071 -0.51802 -0.45727 Alpha occ. eigenvalues -- -0.45170 -0.44818 -0.35188 -0.33494 -0.26537 Alpha virt. eigenvalues -- -0.06806 0.01095 0.01253 0.09537 0.15842 Alpha virt. eigenvalues -- 0.15996 0.18120 0.18165 0.19201 0.20140 Alpha virt. eigenvalues -- 0.20184 0.21504 0.21865 0.21879 0.22183 Alpha virt. eigenvalues -- 0.22532 0.22623 0.22757 0.23128 0.23684 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12705 -1.01862 -0.99796 -0.88309 -0.84075 1 1 C 1S 0.24912 0.43462 0.13503 -0.28381 0.30038 2 1PX 0.10679 0.04296 0.07512 -0.07265 -0.18702 3 1PY 0.04777 0.09154 -0.09930 0.19941 0.14214 4 1PZ 0.00000 0.00001 -0.00002 0.00007 0.00005 5 2 C 1S 0.31635 0.17990 0.37043 -0.30342 -0.21376 6 1PX 0.05433 -0.17675 0.07809 0.18388 -0.13632 7 1PY 0.12398 0.06737 0.00760 -0.00440 -0.01758 8 1PZ 0.00010 0.00004 0.00010 -0.00004 -0.00002 9 3 C 1S 0.31620 0.18002 -0.37040 0.30341 -0.21385 10 1PX 0.05430 -0.17670 -0.07812 -0.18388 -0.13629 11 1PY -0.12397 -0.06742 0.00765 -0.00444 0.01755 12 1PZ 0.00010 0.00008 -0.00018 0.00025 -0.00009 13 4 C 1S 0.24909 0.43467 -0.13504 0.28384 0.30030 14 1PX 0.10677 0.04300 -0.07510 0.07260 -0.18701 15 1PY -0.04778 -0.09150 -0.09930 0.19942 -0.14223 16 1PZ -0.00003 -0.00005 -0.00002 0.00004 -0.00003 17 5 H 1S 0.06312 0.15692 0.05416 -0.14641 0.18659 18 6 H 1S 0.08983 0.04855 0.16330 -0.13383 -0.08356 19 7 H 1S 0.08976 0.04859 -0.16325 0.13381 -0.08360 20 8 H 1S 0.06311 0.15694 -0.05416 0.14644 0.18654 21 9 C 1S 0.46503 -0.23331 -0.32553 -0.11048 -0.11347 22 1PX -0.04188 -0.20164 0.00704 -0.18082 0.27594 23 1PY -0.07302 0.02724 -0.23169 -0.07508 0.04784 24 1PZ 0.00005 0.00000 -0.00001 0.00010 -0.00002 25 10 C 1S 0.20920 -0.28098 -0.30813 -0.33844 0.31427 26 1PX -0.11056 0.06540 0.11893 0.01953 0.06976 27 1PY -0.07831 0.07402 0.01245 0.00909 0.00009 28 1PZ 0.00003 -0.00004 -0.00001 0.00005 0.00005 29 11 H 1S 0.06459 -0.10282 -0.11060 -0.14758 0.16326 30 12 H 1S 0.06455 -0.10275 -0.11069 -0.14764 0.16314 31 13 C 1S 0.46514 -0.23341 0.32531 0.11047 -0.11345 32 1PX -0.04192 -0.20163 -0.00712 0.18088 0.27594 33 1PY 0.07293 -0.02720 -0.23179 -0.07508 -0.04783 34 1PZ 0.00001 -0.00005 0.00001 0.00012 0.00012 35 14 C 1S 0.20927 -0.28105 0.30795 0.33850 0.31429 36 1PX -0.11061 0.06543 -0.11888 -0.01952 0.06975 37 1PY 0.07830 -0.07402 0.01238 0.00910 -0.00009 38 1PZ -0.00005 0.00004 -0.00006 -0.00001 0.00005 39 15 H 1S 0.06460 -0.10282 0.11057 0.14764 0.16322 40 16 H 1S 0.06458 -0.10281 0.11059 0.14764 0.16319 6 7 8 9 10 O O O O O Eigenvalues -- -0.76363 -0.71789 -0.62263 -0.57634 -0.57607 1 1 C 1S -0.06511 0.25471 -0.03062 0.19030 -0.03281 2 1PX 0.09861 -0.07080 0.32338 -0.14829 0.02974 3 1PY -0.19344 -0.17034 0.17266 -0.09659 0.01045 4 1PZ -0.00002 -0.00005 -0.00018 0.01869 0.10852 5 2 C 1S 0.29328 -0.11092 -0.02810 -0.18469 0.03234 6 1PX -0.03800 -0.28638 -0.03521 -0.00295 -0.00689 7 1PY -0.21262 -0.00283 0.28253 0.24474 -0.04224 8 1PZ 0.00005 0.00001 -0.00014 0.03134 0.18291 9 3 C 1S 0.29331 0.11100 -0.02811 0.18487 -0.03124 10 1PX -0.03805 0.28638 -0.03517 0.00114 -0.00750 11 1PY 0.21255 -0.00277 -0.28248 0.24489 -0.04128 12 1PZ 0.00042 0.00003 -0.00063 0.03214 0.18273 13 4 C 1S -0.06505 -0.25473 -0.03062 -0.19035 0.03239 14 1PX 0.09858 0.07090 0.32340 0.14930 -0.02165 15 1PY 0.19350 -0.17030 -0.17261 -0.09506 0.02235 16 1PZ 0.00010 -0.00001 -0.00035 0.01877 0.10850 17 5 H 1S -0.02118 0.20539 -0.25575 0.21900 -0.03811 18 6 H 1S 0.25799 -0.04867 -0.19516 -0.26485 0.04596 19 7 H 1S 0.25795 0.04872 -0.19512 0.26510 -0.04437 20 8 H 1S -0.02113 -0.20543 -0.25575 -0.21910 0.03721 21 9 C 1S -0.19137 0.17904 -0.09237 -0.19233 0.03248 22 1PX -0.01535 -0.16108 -0.16139 -0.12550 0.02515 23 1PY 0.33136 0.11182 -0.03546 -0.08019 0.00699 24 1PZ 0.00002 0.00005 -0.00037 0.06084 0.35354 25 10 C 1S 0.20119 -0.26606 0.11993 0.03504 -0.00599 26 1PX 0.06010 -0.20548 0.23895 0.28027 -0.04547 27 1PY 0.14766 -0.06010 0.14543 0.16990 -0.03210 28 1PZ -0.00002 0.00005 -0.00036 0.07604 0.44412 29 11 H 1S 0.13488 -0.19375 0.15938 0.17985 0.21953 30 12 H 1S 0.13505 -0.19368 0.15971 0.09665 -0.26637 31 13 C 1S -0.19141 -0.17903 -0.09232 0.19221 -0.03342 32 1PX -0.01535 0.16104 -0.16141 0.12632 -0.01852 33 1PY -0.33135 0.11180 0.03542 -0.07852 0.02026 34 1PZ 0.00002 0.00017 -0.00025 0.06065 0.35361 35 14 C 1S 0.20109 0.26610 0.11991 -0.03504 0.00591 36 1PX 0.06008 0.20550 0.23891 -0.27965 0.05019 37 1PY -0.14765 -0.06012 -0.14540 0.17060 -0.02662 38 1PZ 0.00005 0.00015 0.00001 0.07572 0.44421 39 15 H 1S 0.13489 0.19377 0.15946 -0.09667 0.26697 40 16 H 1S 0.13494 0.19371 0.15959 -0.17967 -0.21899 11 12 13 14 15 O O O O O Eigenvalues -- -0.57224 -0.52592 -0.52071 -0.51802 -0.45727 1 1 C 1S 0.00862 0.00020 0.03539 -0.05321 -0.00022 2 1PX -0.20380 0.00123 0.24593 -0.28568 0.00103 3 1PY 0.33896 0.00081 0.01868 -0.21028 0.00280 4 1PZ 0.00244 -0.03110 0.00031 0.00006 0.47079 5 2 C 1S -0.03556 0.00040 0.06066 0.00463 0.00012 6 1PX 0.38735 0.00050 0.00022 0.13626 -0.00075 7 1PY 0.02765 0.00238 0.45642 0.00584 -0.00306 8 1PZ 0.00370 -0.09147 0.00048 -0.00006 0.36898 9 3 C 1S -0.03587 -0.00040 -0.06062 0.00487 -0.00041 10 1PX 0.38735 0.00035 0.00025 0.13624 0.00100 11 1PY -0.02802 0.00249 0.45641 -0.00770 0.00151 12 1PZ 0.00328 0.09147 0.00058 0.00006 0.36897 13 4 C 1S 0.00896 -0.00017 -0.03560 -0.05306 0.00026 14 1PX -0.20397 -0.00129 -0.24713 -0.28468 -0.00041 15 1PY -0.33883 -0.00061 0.01953 0.21016 -0.00296 16 1PZ 0.00219 0.03110 0.00037 0.00022 0.47080 17 5 H 1S 0.00876 -0.00097 -0.14483 0.23227 -0.00198 18 6 H 1S -0.03465 -0.00151 -0.29785 0.00314 0.00266 19 7 H 1S -0.03509 0.00181 0.29788 0.00191 0.00196 20 8 H 1S 0.00911 0.00051 0.14581 0.23166 -0.00066 21 9 C 1S 0.02078 -0.00014 -0.03458 0.05751 0.00013 22 1PX -0.18966 0.00136 0.23997 -0.29279 -0.00057 23 1PY 0.34756 0.00045 0.01619 -0.23602 -0.00226 24 1PZ 0.00663 0.16689 -0.00091 0.00008 0.18443 25 10 C 1S 0.00285 -0.00006 -0.01049 0.00306 -0.00038 26 1PX -0.11148 -0.00070 -0.17418 0.30833 0.00138 27 1PY 0.14201 -0.00131 -0.10539 0.14720 0.00090 28 1PZ 0.00799 0.52605 -0.00353 0.00007 -0.23938 29 11 H 1S -0.00502 0.30450 -0.08711 0.13867 -0.15894 30 12 H 1S -0.01339 -0.30562 -0.08294 0.13845 0.15994 31 13 C 1S 0.02041 0.00001 0.03480 0.05736 -0.00020 32 1PX -0.18986 -0.00157 -0.24117 -0.29185 0.00110 33 1PY -0.34743 -0.00023 0.01708 0.23593 0.00250 34 1PZ 0.00691 -0.16686 0.00057 -0.00021 0.18445 35 14 C 1S 0.00289 0.00001 0.01052 0.00302 -0.00015 36 1PX -0.11098 0.00124 0.17542 0.30764 0.00086 37 1PY -0.14232 -0.00110 -0.10600 -0.14679 0.00044 38 1PZ 0.00890 -0.52599 0.00259 -0.00004 -0.23941 39 15 H 1S -0.00412 -0.30449 0.08705 0.13811 -0.15937 40 16 H 1S -0.01382 0.30557 0.08414 0.13834 0.15956 16 17 18 19 20 O O O O O Eigenvalues -- -0.45170 -0.44818 -0.35188 -0.33494 -0.26537 1 1 C 1S 0.02809 -0.00310 0.00015 -0.00004 -0.01609 2 1PX -0.36450 -0.00373 0.00026 -0.00018 -0.04773 3 1PY -0.00536 0.39133 0.00030 0.00019 0.01460 4 1PZ 0.00146 -0.00381 0.28996 -0.42988 0.00149 5 2 C 1S -0.03024 0.03305 -0.00022 -0.00021 0.06275 6 1PX 0.34641 0.04502 -0.00015 -0.00024 0.10022 7 1PY -0.00399 -0.33765 -0.00004 -0.00027 0.02080 8 1PZ 0.00103 -0.00330 0.57491 0.07339 0.00107 9 3 C 1S 0.03020 0.03310 0.00085 -0.00044 -0.06275 10 1PX -0.34651 0.04452 0.00017 -0.00063 -0.10024 11 1PY -0.00447 0.33768 0.00151 0.00015 0.02081 12 1PZ 0.00094 -0.00175 -0.57487 0.07393 -0.00163 13 4 C 1S -0.02809 -0.00311 -0.00022 -0.00001 0.01609 14 1PX 0.36454 -0.00321 -0.00042 0.00001 0.04772 15 1PY -0.00480 -0.39133 -0.00027 0.00006 0.01460 16 1PZ 0.00104 -0.00354 -0.29041 -0.42958 -0.00072 17 5 H 1S 0.28053 -0.16130 -0.00025 -0.00002 0.03200 18 6 H 1S -0.00909 0.29878 0.00012 0.00018 0.02736 19 7 H 1S 0.00872 0.29882 0.00025 0.00009 -0.02734 20 8 H 1S -0.28035 -0.16164 -0.00001 -0.00013 -0.03201 21 9 C 1S -0.01536 -0.00982 -0.00001 0.00020 -0.08795 22 1PX 0.29023 0.02745 0.00008 0.00012 0.02740 23 1PY -0.04070 -0.27541 -0.00038 -0.00040 0.12382 24 1PZ 0.00023 -0.00165 -0.24801 0.49301 0.00065 25 10 C 1S 0.05554 -0.03929 -0.00007 0.00006 -0.00728 26 1PX -0.16081 0.17722 0.00096 -0.00128 -0.34497 27 1PY -0.20358 -0.04691 -0.00135 0.00215 0.58148 28 1PZ -0.00083 0.00090 0.09982 -0.16113 0.00140 29 11 H 1S -0.07157 0.03608 0.08269 -0.14321 -0.00558 30 12 H 1S -0.07067 0.03443 -0.08264 0.14324 -0.00541 31 13 C 1S 0.01534 -0.00979 -0.00002 0.00031 0.08795 32 1PX -0.29023 0.02705 -0.00011 -0.00033 -0.02741 33 1PY -0.04106 0.27536 0.00015 0.00062 0.12383 34 1PZ 0.00032 -0.00189 0.24846 0.49277 -0.00136 35 14 C 1S -0.05550 -0.03937 -0.00008 -0.00001 0.00727 36 1PX 0.16058 0.17741 -0.00028 -0.00043 0.34497 37 1PY -0.20365 0.04662 -0.00078 -0.00123 0.58148 38 1PZ -0.00017 0.00200 -0.09999 -0.16105 -0.00022 39 15 H 1S 0.07084 0.03670 -0.08280 -0.14310 0.00570 40 16 H 1S 0.07130 0.03400 0.08282 0.14320 0.00529 21 22 23 24 25 V V V V V Eigenvalues -- -0.06806 0.01095 0.01253 0.09537 0.15842 1 1 C 1S -0.01164 -0.00005 -0.00011 -0.00017 0.07765 2 1PX -0.01861 -0.00001 -0.00027 0.00004 0.27825 3 1PY -0.00456 -0.00015 0.00019 -0.00024 -0.06995 4 1PZ -0.00157 -0.28689 -0.48506 0.42262 -0.00010 5 2 C 1S 0.09420 -0.00041 0.00004 0.00017 0.02009 6 1PX 0.13545 -0.00022 0.00004 -0.00002 0.42107 7 1PY 0.07816 -0.00010 0.00001 -0.00007 0.02806 8 1PZ 0.00132 0.56871 -0.00092 -0.39961 -0.00005 9 3 C 1S 0.09419 -0.00091 -0.00020 -0.00069 0.02029 10 1PX 0.13547 -0.00011 -0.00017 -0.00009 0.42117 11 1PY -0.07814 -0.00110 0.00014 -0.00099 -0.02837 12 1PZ 0.00172 0.56872 -0.00249 0.39958 -0.00002 13 4 C 1S -0.01163 0.00007 0.00016 0.00002 0.07767 14 1PX -0.01861 0.00003 0.00030 -0.00009 0.27816 15 1PY 0.00457 0.00015 -0.00003 -0.00001 0.06952 16 1PZ -0.00098 -0.28401 0.48676 -0.42261 -0.00022 17 5 H 1S 0.02673 -0.00001 0.00009 0.00004 0.19485 18 6 H 1S -0.03733 0.00012 0.00010 -0.00017 0.00590 19 7 H 1S -0.03734 0.00063 0.00000 0.00079 0.00618 20 8 H 1S 0.02673 0.00006 -0.00013 0.00007 0.19506 21 9 C 1S -0.07593 0.00018 -0.00022 0.00005 -0.05815 22 1PX -0.00829 -0.00017 0.00011 -0.00016 0.35213 23 1PY 0.17656 -0.00022 0.00010 -0.00011 -0.07326 24 1PZ 0.00085 -0.29899 -0.49458 -0.38348 -0.00012 25 10 C 1S -0.00746 0.00007 0.00002 0.00008 -0.09206 26 1PX 0.31460 -0.00078 -0.00092 -0.00056 0.14458 27 1PY -0.57266 0.00123 0.00147 0.00068 0.16722 28 1PZ -0.00162 0.01031 0.01830 -0.02065 0.00024 29 11 H 1S -0.00571 0.05712 0.09489 0.08434 -0.05049 30 12 H 1S -0.00527 -0.05712 -0.09492 -0.08432 -0.05022 31 13 C 1S -0.07593 0.00006 0.00029 -0.00011 -0.05804 32 1PX -0.00829 0.00006 -0.00041 -0.00025 0.35200 33 1PY -0.17656 0.00003 0.00031 -0.00015 0.07273 34 1PZ 0.00133 -0.29601 0.49633 0.38351 0.00028 35 14 C 1S -0.00748 0.00005 0.00003 0.00009 -0.09219 36 1PX 0.31462 -0.00049 0.00053 0.00024 0.14486 37 1PY 0.57267 -0.00078 0.00093 0.00062 -0.16719 38 1PZ -0.00059 0.01019 -0.01835 0.02065 0.00022 39 15 H 1S -0.00581 0.05654 -0.09523 -0.08436 -0.05047 40 16 H 1S -0.00516 -0.05655 0.09525 0.08432 -0.05029 26 27 28 29 30 V V V V V Eigenvalues -- 0.15996 0.18120 0.18165 0.19201 0.20140 1 1 C 1S 0.02047 0.05325 0.18491 -0.16006 0.38968 2 1PX -0.07234 0.22657 0.06231 -0.32230 0.06254 3 1PY 0.30539 -0.30782 0.37844 0.10807 0.07882 4 1PZ 0.00024 -0.00024 0.00003 0.00005 0.00007 5 2 C 1S 0.06060 0.00996 0.11639 0.36872 -0.32372 6 1PX -0.02802 0.44627 0.15844 -0.06035 0.04302 7 1PY 0.22410 0.00038 0.14278 0.30484 -0.03832 8 1PZ -0.00015 0.00001 0.00005 0.00019 -0.00025 9 3 C 1S -0.06050 -0.01032 -0.11667 0.36888 0.32515 10 1PX 0.02851 -0.44620 -0.15830 -0.06080 -0.04332 11 1PY 0.22410 0.00060 0.14303 -0.30474 -0.03318 12 1PZ 0.00094 0.00008 0.00013 0.00011 0.00074 13 4 C 1S -0.02039 -0.05302 -0.18477 -0.16041 -0.38594 14 1PX 0.07263 -0.22624 -0.06200 -0.32266 -0.06475 15 1PY 0.30547 -0.30770 0.37852 -0.10808 0.08107 16 1PZ -0.00027 0.00013 0.00016 0.00010 -0.00004 17 5 H 1S 0.09638 0.00025 0.11168 -0.09999 -0.22677 18 6 H 1S 0.23531 -0.01428 0.05343 0.00835 0.22841 19 7 H 1S -0.23538 0.01428 -0.05347 0.00812 -0.23448 20 8 H 1S -0.09611 -0.00025 -0.11151 -0.10005 0.22103 21 9 C 1S -0.09769 0.06445 0.30422 -0.10957 -0.26930 22 1PX -0.01030 -0.26333 -0.23577 0.26620 -0.01349 23 1PY 0.47785 0.26493 -0.24808 -0.08588 -0.05551 24 1PZ -0.00023 -0.00006 -0.00006 -0.00013 -0.00014 25 10 C 1S -0.04690 0.00086 -0.04893 0.01628 0.13590 26 1PX 0.18714 0.00078 -0.10627 0.05485 -0.15600 27 1PY -0.04553 -0.08294 -0.00473 0.11107 -0.07529 28 1PZ -0.00058 -0.00042 0.00017 0.00051 -0.00001 29 11 H 1S -0.04667 0.02577 0.10234 -0.07091 -0.01283 30 12 H 1S -0.04737 0.02517 0.10245 -0.07020 -0.01296 31 13 C 1S 0.09762 -0.06424 -0.30408 -0.10960 0.27352 32 1PX 0.01076 0.26316 0.23574 0.26669 0.01537 33 1PY 0.47794 0.26479 -0.24815 0.08584 -0.05803 34 1PZ 0.00006 0.00017 0.00014 0.00012 0.00010 35 14 C 1S 0.04676 -0.00096 0.04886 0.01619 -0.13839 36 1PX -0.18693 -0.00067 0.10637 0.05516 0.16003 37 1PY -0.04577 -0.08292 -0.00474 -0.11125 -0.07734 38 1PZ 0.00010 0.00017 -0.00001 0.00027 0.00011 39 15 H 1S 0.04683 -0.02555 -0.10237 -0.07085 0.01245 40 16 H 1S 0.04707 -0.02532 -0.10241 -0.07053 0.01251 31 32 33 34 35 V V V V V Eigenvalues -- 0.20184 0.21504 0.21865 0.21879 0.22183 1 1 C 1S -0.19240 0.26762 0.09012 0.00005 -0.00022 2 1PX 0.12667 -0.01274 -0.05599 0.00025 0.00094 3 1PY 0.12136 0.02436 -0.09801 -0.00024 -0.00008 4 1PZ -0.00005 -0.00004 -0.00001 -0.00698 0.01084 5 2 C 1S -0.07864 -0.05030 -0.28494 0.00007 -0.00021 6 1PX 0.01931 0.14465 -0.05030 0.00020 0.00031 7 1PY 0.24925 -0.10111 0.25953 -0.00049 -0.00026 8 1PZ -0.00002 -0.00002 -0.00018 0.02324 -0.03814 9 3 C 1S -0.07268 0.05020 -0.28532 0.00014 0.00049 10 1PX 0.01838 -0.14467 -0.05007 0.00036 0.00023 11 1PY -0.25002 -0.10144 -0.26011 0.00069 0.00032 12 1PZ -0.00088 -0.00005 -0.00112 0.02322 0.03815 13 4 C 1S -0.19981 -0.26761 0.08952 0.00068 0.00078 14 1PX 0.12545 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0.00033 34 1PZ -0.00011 -0.00002 0.00003 -0.07601 0.13408 35 14 C 1S 0.13541 0.08705 -0.03390 0.00007 -0.00050 36 1PX -0.23002 -0.32034 0.19907 -0.00023 -0.00009 37 1PY 0.11981 0.21659 -0.07884 0.00026 -0.00016 38 1PZ -0.00010 -0.00022 0.00028 0.46219 -0.46092 39 15 H 1S 0.02958 0.12967 -0.08117 -0.37431 0.36635 40 16 H 1S 0.02962 0.12965 -0.08087 0.37435 -0.36545 36 37 38 39 40 V V V V V Eigenvalues -- 0.22532 0.22623 0.22757 0.23128 0.23684 1 1 C 1S 0.07747 -0.25294 -0.15895 0.09226 -0.07668 2 1PX -0.40379 0.11791 0.05624 -0.00258 -0.18552 3 1PY -0.11355 0.20965 -0.22211 -0.07000 -0.10450 4 1PZ 0.00007 0.00005 0.00004 -0.00002 0.00003 5 2 C 1S 0.16163 0.01261 -0.23813 -0.01302 0.08368 6 1PX -0.01301 -0.25254 -0.00212 0.08880 0.00481 7 1PY 0.10903 -0.07352 0.29490 -0.07006 0.22050 8 1PZ -0.00001 0.00000 -0.00014 0.00000 0.00003 9 3 C 1S -0.16131 0.01337 0.23735 -0.01330 -0.08373 10 1PX 0.01248 -0.25253 0.00245 0.08879 -0.00476 11 1PY 0.10938 0.07365 0.29418 0.06969 0.22044 12 1PZ 0.00004 0.00030 0.00105 0.00005 0.00025 13 4 C 1S -0.07811 -0.25255 0.15955 0.09210 0.07676 14 1PX 0.40407 0.11702 -0.05640 -0.00258 0.18551 15 1PY -0.11404 -0.20979 -0.22157 0.07028 -0.10439 16 1PZ -0.00013 -0.00003 -0.00026 -0.00002 -0.00012 17 5 H 1S -0.39591 0.33823 0.05086 -0.08920 -0.11747 18 6 H 1S -0.01407 -0.07144 0.40455 -0.04438 0.11473 19 7 H 1S 0.01355 -0.07209 -0.40334 -0.04388 -0.11463 20 8 H 1S 0.39675 0.33736 -0.05163 -0.08921 0.11737 21 9 C 1S 0.04293 0.22273 0.16155 -0.11994 0.06948 22 1PX -0.06996 0.01308 0.15115 -0.14655 -0.23959 23 1PY 0.07344 0.16257 -0.12713 -0.11521 -0.13724 24 1PZ -0.00034 -0.00029 -0.00012 0.00009 -0.00005 25 10 C 1S -0.17844 0.03380 -0.16449 0.43856 0.35403 26 1PX -0.08576 0.24182 0.02737 0.06889 0.07153 27 1PY -0.08041 0.10818 0.05974 0.02765 0.06130 28 1PZ 0.00119 0.00080 -0.00014 -0.00027 0.00006 29 11 H 1S 0.17861 -0.14614 0.09106 -0.32903 -0.27483 30 12 H 1S 0.18052 -0.14478 0.09074 -0.32943 -0.27481 31 13 C 1S -0.04258 0.22271 -0.16171 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152400 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150618 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851982 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842596 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.842578 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851985 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.954908 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.831436 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831416 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 3.954952 0.000000 0.000000 0.000000 14 C 0.000000 4.384608 0.000000 0.000000 15 H 0.000000 0.000000 0.831432 0.000000 16 H 0.000000 0.000000 0.000000 0.831426 Mulliken charges: 1 1 C -0.150616 2 C -0.152400 3 C -0.152411 4 C -0.150618 5 H 0.148018 6 H 0.157404 7 H 0.157422 8 H 0.148015 9 C 0.045092 10 C -0.384637 11 H 0.168564 12 H 0.168584 13 C 0.045048 14 C -0.384608 15 H 0.168568 16 H 0.168574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002597 2 C 0.005004 3 C 0.005011 4 C -0.002603 9 C 0.045092 10 C -0.047489 13 C 0.045048 14 C -0.047467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0048 Tot= 0.0048 N-N= 1.890537203890D+02 E-N=-3.276325768614D+02 KE=-2.485426180473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.127047 -1.115861 2 O -1.018621 -1.008663 3 O -0.997961 -0.990070 4 O -0.883085 -0.879779 5 O -0.840746 -0.835932 6 O -0.763632 -0.751789 7 O -0.717893 -0.714934 8 O -0.622631 -0.608056 9 O -0.576338 -0.583825 10 O -0.576071 -0.568715 11 O -0.572241 -0.496008 12 O -0.525923 -0.537049 13 O -0.520713 -0.499116 14 O -0.518016 -0.479321 15 O -0.457269 -0.452573 16 O -0.451705 -0.420682 17 O -0.448178 -0.432334 18 O -0.351879 -0.375438 19 O -0.334940 -0.369827 20 O -0.265369 -0.307161 21 V -0.068055 -0.309935 22 V 0.010952 -0.264984 23 V 0.012529 -0.266194 24 V 0.095375 -0.223767 25 V 0.158419 -0.168335 26 V 0.159964 -0.175917 27 V 0.181199 -0.135744 28 V 0.181645 -0.182448 29 V 0.192011 -0.178874 30 V 0.201397 -0.243222 31 V 0.201845 -0.215210 32 V 0.215042 -0.177274 33 V 0.218650 -0.223211 34 V 0.218789 -0.221422 35 V 0.221829 -0.215592 36 V 0.225317 -0.206686 37 V 0.226231 -0.186755 38 V 0.227568 -0.202619 39 V 0.231275 -0.238517 40 V 0.236837 -0.200070 Total kinetic energy from orbitals=-2.485426180473D+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 -0.004395927 -0.008120690 -0.000072759 2 6 -0.019745568 -0.015560415 -0.000054123 3 6 -0.023237617 -0.009263635 0.000195508 4 6 -0.009236248 0.000260859 -0.000105016 5 1 0.002833037 0.004680997 0.000022415 6 1 -0.002250697 0.005365109 -0.000028537 7 1 0.003557030 -0.004683008 -0.000171546 8 1 0.005464908 0.000103258 0.000036076 9 6 -0.065838225 -0.004032495 0.000086299 10 6 0.042999227 0.105607289 -0.000072520 11 1 0.000177142 -0.004065066 -0.008228613 12 1 -0.000055107 -0.003928618 0.008227397 13 6 -0.036382772 -0.054897707 0.000076310 14 6 0.112971294 -0.015568656 0.000097812 15 1 -0.003424701 0.002186563 -0.008232158 16 1 -0.003435776 0.001916215 0.008223455 ------------------------------------------------------------------- Cartesian Forces: Max 0.112971294 RMS 0.027608395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106117279 RMS 0.022001553 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 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02423 0.02447 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.33708 0.33720 0.33725 0.33726 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.42224 Eigenvalues --- 0.42380 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-6.05481147D-02 EMin= 2.15216750D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.09166752 RMS(Int)= 0.00117805 Iteration 2 RMS(Cart)= 0.00261451 RMS(Int)= 0.00016462 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00016460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00160 0.00000 0.00017 0.00001 2.63648 R2 2.63584 0.00009 0.00000 -0.00502 -0.00535 2.63050 R3 2.07796 -0.00547 0.00000 -0.01244 -0.01244 2.06552 R4 2.07805 -0.00577 0.00000 -0.01313 -0.01313 2.06492 R5 2.63562 0.02354 0.00000 0.04311 0.04326 2.67888 R6 2.63643 0.00162 0.00000 0.00020 0.00004 2.63646 R7 2.07826 -0.00583 0.00000 -0.01328 -0.01328 2.06498 R8 2.63584 0.02342 0.00000 0.04290 0.04305 2.67888 R9 2.07795 -0.00546 0.00000 -0.01243 -0.01243 2.06552 R10 2.50562 0.10610 0.00000 0.14426 0.14426 2.64988 R11 2.63697 0.09228 0.00000 0.16438 0.16470 2.80167 R12 2.07542 -0.00878 0.00000 -0.01988 -0.01988 2.05554 R13 2.07542 -0.00878 0.00000 -0.01989 -0.01989 2.05553 R14 2.50562 0.10612 0.00000 0.14429 0.14429 2.64991 R15 2.07542 -0.00878 0.00000 -0.01989 -0.01989 2.05554 R16 2.07542 -0.00878 0.00000 -0.01988 -0.01988 2.05553 A1 2.09437 0.00616 0.00000 0.00358 0.00309 2.09746 A2 2.09435 -0.00320 0.00000 -0.00227 -0.00203 2.09232 A3 2.09447 -0.00296 0.00000 -0.00131 -0.00106 2.09341 A4 2.09406 -0.00557 0.00000 -0.01652 -0.01652 2.07754 A5 2.09455 0.01265 0.00000 0.03928 0.03928 2.13382 A6 2.09458 -0.00709 0.00000 -0.02276 -0.02276 2.07182 A7 2.09411 -0.00557 0.00000 -0.01652 -0.01652 2.07759 A8 2.09448 0.01268 0.00000 0.03934 0.03934 2.13381 A9 2.09459 -0.00711 0.00000 -0.02281 -0.02281 2.07178 A10 2.09440 0.00616 0.00000 0.00358 0.00309 2.09748 A11 2.09453 -0.00297 0.00000 -0.00135 -0.00110 2.09343 A12 2.09426 -0.00319 0.00000 -0.00224 -0.00199 2.09227 A13 2.09409 -0.00260 0.00000 -0.01355 -0.01380 2.08029 A14 2.09429 -0.01882 0.00000 -0.04290 -0.04239 2.05190 A15 2.09480 0.02142 0.00000 0.05644 0.05619 2.15100 A16 2.14180 0.00108 0.00000 0.00445 0.00429 2.14608 A17 2.14183 0.00107 0.00000 0.00440 0.00424 2.14607 A18 1.99956 -0.00216 0.00000 -0.00885 -0.00902 1.99054 A19 2.09429 -0.01883 0.00000 -0.04290 -0.04240 2.05190 A20 2.09398 -0.00258 0.00000 -0.01348 -0.01373 2.08025 A21 2.09491 0.02140 0.00000 0.05638 0.05613 2.15104 A22 2.14180 0.00108 0.00000 0.00441 0.00425 2.14605 A23 2.14183 0.00108 0.00000 0.00444 0.00428 2.14611 A24 1.99956 -0.00216 0.00000 -0.00885 -0.00902 1.99054 D1 3.14078 0.00002 0.00000 0.00012 0.00012 3.14090 D2 0.00056 -0.00001 0.00000 -0.00015 -0.00015 0.00041 D3 -0.00091 0.00002 0.00000 0.00024 0.00024 -0.00067 D4 -3.14112 0.00000 0.00000 -0.00003 -0.00003 -3.14115 D5 0.00026 0.00000 0.00000 -0.00009 -0.00008 0.00018 D6 3.14140 0.00000 0.00000 0.00004 0.00004 3.14144 D7 -3.14124 -0.00001 0.00000 -0.00020 -0.00020 -3.14144 D8 -0.00010 -0.00001 0.00000 -0.00008 -0.00008 -0.00018 D9 -0.00099 0.00002 0.00000 0.00019 0.00019 -0.00081 D10 3.14062 0.00002 0.00000 0.00023 0.00023 3.14085 D11 -3.14120 0.00000 0.00000 -0.00009 -0.00009 -3.14129 D12 0.00041 0.00000 0.00000 -0.00004 -0.00004 0.00037 D13 -3.13763 -0.00008 0.00000 -0.00082 -0.00082 -3.13845 D14 0.00441 -0.00009 0.00000 -0.00094 -0.00094 0.00347 D15 -0.00066 0.00003 0.00000 0.00032 0.00032 -0.00033 D16 3.14138 0.00002 0.00000 0.00020 0.00020 3.14158 D17 -3.14139 -0.00005 0.00000 -0.00049 -0.00048 3.14132 D18 0.00023 -0.00003 0.00000 -0.00031 -0.00031 -0.00008 D19 -0.00441 0.00006 0.00000 0.00066 0.00067 -0.00375 D20 3.13720 0.00008 0.00000 0.00085 0.00085 3.13805 D21 1.57268 0.00192 0.00000 0.01909 0.01909 1.59177 D22 -1.56890 -0.00166 0.00000 -0.01641 -0.01640 -1.58530 D23 -1.56893 0.00191 0.00000 0.01891 0.01890 -1.55003 D24 1.57267 -0.00167 0.00000 -0.01659 -0.01659 1.55608 D25 0.00060 0.00000 0.00000 0.00003 0.00003 0.00062 D26 -3.14102 0.00000 0.00000 -0.00002 -0.00002 -3.14104 D27 -3.14097 0.00002 0.00000 0.00021 0.00022 -3.14076 D28 0.00060 0.00001 0.00000 0.00017 0.00017 0.00076 D29 -1.57117 -0.00191 0.00000 -0.01900 -0.01900 -1.59017 D30 1.57043 0.00166 0.00000 0.01649 0.01648 1.58692 D31 1.57045 -0.00191 0.00000 -0.01895 -0.01895 1.55150 D32 -1.57114 0.00167 0.00000 0.01654 0.01653 -1.55460 Item Value Threshold Converged? Maximum Force 0.106117 0.000450 NO RMS Force 0.022002 0.000300 NO Maximum Displacement 0.298818 0.001800 NO RMS Displacement 0.092695 0.001200 NO Predicted change in Energy=-3.278404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879029 1.222941 -0.016319 2 6 0 0.516131 1.218584 -0.016087 3 6 0 -0.881041 3.638838 -0.017518 4 6 0 -1.574956 2.428490 -0.016926 5 1 0 -1.426533 0.276924 -0.015998 6 1 0 1.043471 0.261546 -0.014945 7 1 0 -1.446068 4.574156 -0.014984 8 1 0 -2.667983 2.427505 -0.017248 9 6 0 0.535287 3.698993 -0.017129 10 6 0 1.166658 4.951070 -0.018106 11 1 0 1.449931 5.471741 0.893951 12 1 0 1.445227 5.472674 -0.931068 13 6 0 1.276511 2.415002 -0.015953 14 6 0 2.676528 2.335545 -0.014817 15 1 0 3.267641 2.320017 0.898160 16 1 0 3.268968 2.316341 -0.926862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395166 0.000000 3 C 2.415898 2.794587 0.000000 4 C 1.392000 2.415888 1.395157 0.000000 5 H 1.093027 2.158857 3.405881 2.156679 0.000000 6 H 2.149485 1.092708 3.887139 3.398795 2.470052 7 H 3.398850 3.887170 1.092740 2.149535 4.297276 8 H 2.156695 3.405888 2.158817 1.093027 2.483183 9 C 2.851512 2.480483 1.417604 2.463190 3.944527 10 C 4.252503 3.788752 2.432081 3.725568 5.345304 11 H 4.930005 4.448539 3.102215 4.386458 6.007343 12 H 4.929418 4.449460 3.099847 4.384543 6.006678 13 C 2.463202 1.417602 2.480485 2.851500 3.446422 14 C 3.725570 2.432060 3.788782 4.252500 4.590537 15 H 4.385741 3.101582 4.448518 4.929493 5.200498 16 H 4.385259 3.100435 4.449548 4.929926 5.199675 6 7 8 9 10 6 H 0.000000 7 H 4.979599 0.000000 8 H 4.297240 2.470059 0.000000 9 C 3.474809 2.166029 3.446392 0.000000 10 C 4.691143 2.639774 4.590517 1.402258 0.000000 11 H 5.304473 3.165222 5.201430 2.193006 1.087745 12 H 5.306274 3.163247 5.198713 2.192994 1.087738 13 C 2.166030 3.474821 3.944514 1.482581 2.538446 14 C 2.639763 4.691180 5.345302 2.538485 3.020048 15 H 3.165122 5.304152 6.006760 3.194541 3.489429 16 H 3.163323 5.306677 6.007258 3.195678 3.491038 11 12 13 14 15 11 H 0.000000 12 H 1.825025 0.000000 13 C 3.194002 3.196131 0.000000 14 C 3.487997 3.492448 1.402270 0.000000 15 H 3.638331 4.075109 2.192994 1.087743 0.000000 16 H 4.071953 3.645338 2.193028 1.087741 1.825026 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869372 -0.696022 -0.000168 2 6 0 -0.663261 -1.397295 -0.000542 3 6 0 -0.663304 1.397292 0.000106 4 6 0 -1.869380 0.695978 0.000260 5 1 0 -2.816497 -1.241606 -0.000186 6 1 0 -0.685018 -2.489786 -0.000211 7 1 0 -0.685044 2.489811 0.003453 8 1 0 -2.816497 1.241577 0.000410 9 6 0 0.593392 0.741307 -0.000081 10 6 0 1.766163 1.510029 -0.000568 11 1 0 2.271864 1.818662 0.911682 12 1 0 2.268130 1.823179 -0.913333 13 6 0 0.593414 -0.741274 -0.000008 14 6 0 1.766186 -1.510018 0.000474 15 1 0 2.270425 -1.819668 0.913186 16 1 0 2.269609 -1.822158 -0.911838 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1840379 2.3101077 1.3630243 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.9489516364 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000022 0.000024 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) = 0.217263583119 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0088 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 -0.002614926 -0.000771565 -0.000065477 2 6 0.004848790 0.014466882 -0.000186367 3 6 0.014959202 -0.003016107 -0.000009170 4 6 -0.001985753 -0.001876986 -0.000086203 5 1 0.001432105 0.001495971 0.000032729 6 1 0.000257248 0.002536133 -0.000000661 7 1 0.002329158 -0.001061940 -0.000106638 8 1 0.002010288 0.000487512 0.000047503 9 6 -0.013720228 -0.000519656 0.000200424 10 6 0.007212160 0.005320552 0.000010248 11 1 -0.001652984 -0.005921490 -0.004808111 12 1 -0.002046653 -0.005717773 0.004807571 13 6 -0.007303440 -0.011627131 0.000179734 14 6 0.008205907 0.003588502 -0.000001355 15 1 -0.005949833 0.001534754 -0.004815064 16 1 -0.005981041 0.001082341 0.004800838 ------------------------------------------------------------------- Cartesian Forces: Max 0.014959202 RMS 0.005167512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015752152 RMS 0.004298630 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= -2.28D-02 DEPred=-3.28D-02 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1243D-01 Trust test= 6.95D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02437 0.02458 0.03069 Eigenvalues --- 0.03069 0.03072 0.03075 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.22000 0.22381 0.24435 0.25000 Eigenvalues --- 0.25836 0.33024 0.33711 0.33722 0.33726 Eigenvalues --- 0.33754 0.33875 0.33875 0.33875 0.42238 Eigenvalues --- 0.44017 0.45712 0.46452 0.46466 0.50349 Eigenvalues --- 0.60481 0.74111 RFO step: Lambda=-2.79929549D-03 EMin= 2.15227268D-02 Quartic linear search produced a step of -0.10300. Iteration 1 RMS(Cart)= 0.04078567 RMS(Int)= 0.00059908 Iteration 2 RMS(Cart)= 0.00077276 RMS(Int)= 0.00008387 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63648 -0.00024 0.00000 0.00028 0.00029 2.63678 R2 2.63050 -0.00284 0.00055 -0.00479 -0.00420 2.62630 R3 2.06552 -0.00201 0.00128 -0.00714 -0.00586 2.05966 R4 2.06492 -0.00210 0.00135 -0.00747 -0.00612 2.05880 R5 2.67888 -0.01575 -0.00446 -0.02431 -0.02879 2.65009 R6 2.63646 -0.00024 0.00000 0.00029 0.00031 2.63677 R7 2.06498 -0.00211 0.00137 -0.00753 -0.00617 2.05881 R8 2.67888 -0.01575 -0.00443 -0.02436 -0.02881 2.65007 R9 2.06552 -0.00201 0.00128 -0.00714 -0.00586 2.05967 R10 2.64988 -0.00406 -0.01486 0.01636 0.00150 2.65138 R11 2.80167 -0.01137 -0.01696 0.00172 -0.01527 2.78640 R12 2.05554 -0.00730 0.00205 -0.02209 -0.02004 2.03550 R13 2.05553 -0.00730 0.00205 -0.02210 -0.02006 2.03547 R14 2.64991 -0.00407 -0.01486 0.01635 0.00149 2.65139 R15 2.05554 -0.00730 0.00205 -0.02209 -0.02004 2.03549 R16 2.05553 -0.00730 0.00205 -0.02211 -0.02006 2.03547 A1 2.09746 -0.00311 -0.00032 -0.00725 -0.00751 2.08995 A2 2.09232 0.00105 0.00021 0.00077 0.00095 2.09327 A3 2.09341 0.00206 0.00011 0.00647 0.00656 2.09996 A4 2.07754 0.00086 0.00170 0.00326 0.00496 2.08250 A5 2.13382 0.00128 -0.00405 0.01078 0.00673 2.14055 A6 2.07182 -0.00213 0.00234 -0.01403 -0.01169 2.06014 A7 2.07759 0.00085 0.00170 0.00323 0.00493 2.08252 A8 2.13381 0.00128 -0.00405 0.01080 0.00674 2.14056 A9 2.07178 -0.00213 0.00235 -0.01402 -0.01167 2.06011 A10 2.09748 -0.00311 -0.00032 -0.00726 -0.00753 2.08996 A11 2.09343 0.00206 0.00011 0.00645 0.00654 2.09997 A12 2.09227 0.00105 0.00020 0.00081 0.00099 2.09326 A13 2.08029 0.00828 0.00142 0.02942 0.03086 2.11116 A14 2.05190 0.00183 0.00437 -0.00353 0.00078 2.05268 A15 2.15100 -0.01011 -0.00579 -0.02588 -0.03164 2.11935 A16 2.14608 -0.00170 -0.00044 -0.00916 -0.00988 2.13620 A17 2.14607 -0.00170 -0.00044 -0.00916 -0.00988 2.13620 A18 1.99054 0.00334 0.00093 0.01691 0.01756 2.00810 A19 2.05190 0.00183 0.00437 -0.00353 0.00078 2.05268 A20 2.08025 0.00828 0.00141 0.02944 0.03088 2.11113 A21 2.15104 -0.01011 -0.00578 -0.02591 -0.03166 2.11937 A22 2.14605 -0.00171 -0.00044 -0.00920 -0.00992 2.13613 A23 2.14611 -0.00169 -0.00044 -0.00912 -0.00984 2.13627 A24 1.99054 0.00335 0.00093 0.01692 0.01756 2.00810 D1 3.14090 0.00000 -0.00001 -0.00001 -0.00002 3.14087 D2 0.00041 0.00000 0.00002 0.00005 0.00007 0.00048 D3 -0.00067 0.00002 -0.00002 0.00059 0.00056 -0.00011 D4 -3.14115 0.00002 0.00000 0.00065 0.00065 -3.14050 D5 0.00018 -0.00001 0.00001 -0.00020 -0.00019 -0.00001 D6 3.14144 0.00001 0.00000 0.00048 0.00048 -3.14127 D7 -3.14144 -0.00002 0.00002 -0.00080 -0.00078 3.14096 D8 -0.00018 0.00000 0.00001 -0.00012 -0.00011 -0.00029 D9 -0.00081 0.00000 -0.00002 0.00006 0.00004 -0.00076 D10 3.14085 0.00002 -0.00002 0.00051 0.00049 3.14135 D11 -3.14129 0.00000 0.00001 0.00012 0.00012 -3.14117 D12 0.00037 0.00002 0.00000 0.00056 0.00057 0.00094 D13 -3.13845 -0.00004 0.00008 -0.00156 -0.00149 -3.13994 D14 0.00347 -0.00006 0.00010 -0.00225 -0.00216 0.00131 D15 -0.00033 0.00001 -0.00003 0.00024 0.00020 -0.00013 D16 3.14158 -0.00001 -0.00002 -0.00044 -0.00046 3.14112 D17 3.14132 -0.00002 0.00005 -0.00075 -0.00071 3.14060 D18 -0.00008 0.00000 0.00003 -0.00012 -0.00009 -0.00016 D19 -0.00375 0.00003 -0.00007 0.00108 0.00099 -0.00275 D20 3.13805 0.00005 -0.00009 0.00171 0.00162 3.13967 D21 1.59177 0.00117 -0.00197 0.03114 0.02916 1.62093 D22 -1.58530 -0.00074 0.00169 -0.01969 -0.01799 -1.60329 D23 -1.55003 0.00115 -0.00195 0.03047 0.02851 -1.52152 D24 1.55608 -0.00076 0.00171 -0.02036 -0.01864 1.53744 D25 0.00062 0.00000 0.00000 -0.00003 -0.00004 0.00059 D26 -3.14104 -0.00001 0.00000 -0.00050 -0.00048 -3.14152 D27 -3.14076 0.00002 -0.00002 0.00062 0.00059 -3.14017 D28 0.00076 0.00001 -0.00002 0.00016 0.00014 0.00090 D29 -1.59017 -0.00117 0.00196 -0.03109 -0.02912 -1.61929 D30 1.58692 0.00074 -0.00170 0.01973 0.01802 1.60494 D31 1.55150 -0.00115 0.00195 -0.03062 -0.02866 1.52284 D32 -1.55460 0.00076 -0.00170 0.02020 0.01849 -1.53612 Item Value Threshold Converged? Maximum Force 0.015752 0.000450 NO RMS Force 0.004299 0.000300 NO Maximum Displacement 0.157117 0.001800 NO RMS Displacement 0.040921 0.001200 NO Predicted change in Energy=-1.695375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888863 1.218554 -0.016871 2 6 0 0.506445 1.224675 -0.016211 3 6 0 -0.880588 3.627409 -0.017234 4 6 0 -1.583678 2.422179 -0.017392 5 1 0 -1.428619 0.271663 -0.016398 6 1 0 1.044078 0.277101 -0.015123 7 1 0 -1.432272 4.566879 -0.016074 8 1 0 -2.673590 2.428325 -0.017602 9 6 0 0.520553 3.685817 -0.016406 10 6 0 1.191609 4.917986 -0.017463 11 1 0 1.507066 5.404083 0.890514 12 1 0 1.494147 5.409546 -0.926878 13 6 0 1.257732 2.408823 -0.015474 14 6 0 2.660349 2.373702 -0.014527 15 1 0 3.237674 2.403160 0.894345 16 1 0 3.238701 2.390462 -0.923058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395322 0.000000 3 C 2.408870 2.774345 0.000000 4 C 1.389777 2.408865 1.395319 0.000000 5 H 1.089926 2.157012 3.400202 2.156099 0.000000 6 H 2.150024 1.089472 3.863795 3.392119 2.472704 7 H 3.392134 3.863800 1.089477 2.150038 4.295218 8 H 2.156106 3.400205 2.157002 1.089929 2.490209 9 C 2.841451 2.461183 1.402358 2.454501 3.931377 10 C 4.244309 3.756328 2.441227 3.732462 5.334221 11 H 4.907390 4.392134 3.111506 4.389618 5.981845 12 H 4.906248 4.395227 3.105291 4.384580 5.980751 13 C 2.454509 1.402369 2.461172 2.841442 3.432774 14 C 3.732463 2.441223 3.756331 4.244305 4.597633 15 H 4.388839 3.110876 4.392020 4.906838 5.210280 16 H 4.385355 3.105907 4.395350 4.906789 5.205307 6 7 8 9 10 6 H 0.000000 7 H 4.953232 0.000000 8 H 4.295210 2.472708 0.000000 9 C 3.448685 2.142381 3.432760 0.000000 10 C 4.643230 2.647268 4.597627 1.403052 0.000000 11 H 5.226900 3.187871 5.211304 2.179025 1.077138 12 H 5.232195 3.178613 5.204277 2.179010 1.077124 13 C 2.142403 3.448670 3.931370 1.474499 2.510035 14 C 2.647275 4.643229 5.334219 2.510055 2.937786 15 H 3.187337 5.226752 5.981247 3.139653 3.367808 16 H 3.179153 5.232342 5.981343 3.144565 3.376251 11 12 13 14 15 11 H 0.000000 12 H 1.817447 0.000000 13 C 3.139198 3.144978 0.000000 14 C 3.366359 3.377686 1.403057 0.000000 15 H 3.464182 3.923659 2.178984 1.077135 0.000000 16 H 3.920398 3.486883 2.179056 1.077126 1.817448 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874673 -0.694891 -0.000203 2 6 0 -0.663199 -1.387173 -0.000469 3 6 0 -0.663200 1.387172 0.000376 4 6 0 -1.874669 0.694887 0.000212 5 1 0 -2.815528 -1.245100 0.000256 6 1 0 -0.671318 -2.476614 -0.000112 7 1 0 -0.671301 2.476617 0.002273 8 1 0 -2.815519 1.245110 0.000729 9 6 0 0.579466 0.737257 0.000294 10 6 0 1.776658 1.468889 -0.000724 11 1 0 2.293230 1.731552 0.907234 12 1 0 2.284083 1.743966 -0.910147 13 6 0 0.579471 -0.737242 0.000234 14 6 0 1.776655 -1.468897 0.000233 15 1 0 2.291722 -1.732630 0.908732 16 1 0 2.285574 -1.742917 -0.908676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2904403 2.2971491 1.3772977 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 186.6045473820 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000075 0.000004 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) = 0.215189207534 A.U. after 20 cycles NFock= 19 Conv=0.31D-08 -V/T= 1.0087 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 -0.004788186 -0.000315257 -0.000054447 2 6 0.004003855 0.005293174 -0.000612489 3 6 0.006577845 0.000823738 -0.000577644 4 6 -0.002672068 -0.003987632 -0.000055547 5 1 0.000557062 0.000305390 0.000057568 6 1 0.000273937 -0.000579781 0.000060552 7 1 -0.000366805 0.000524258 0.000026695 8 1 0.000543912 0.000328307 0.000073897 9 6 -0.006924646 0.007951151 0.000576051 10 6 0.002636617 0.002139380 -0.000019248 11 1 -0.000497032 -0.002254027 -0.000767835 12 1 -0.001530248 -0.001659341 0.000759283 13 6 0.003419514 -0.009985452 0.000573054 14 6 0.003168844 0.001214515 -0.000028335 15 1 -0.002199430 0.000699727 -0.000768960 16 1 -0.002203171 -0.000498151 0.000757407 ------------------------------------------------------------------- Cartesian Forces: Max 0.009985452 RMS 0.002907898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005438502 RMS 0.001383719 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= -2.07D-03 DEPred=-1.70D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5347D-01 Trust test= 1.22D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.02436 0.02459 0.02957 Eigenvalues --- 0.03069 0.03087 0.03240 0.14105 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16120 0.20899 0.22000 0.23836 0.24434 Eigenvalues --- 0.25000 0.31879 0.33714 0.33726 0.33736 Eigenvalues --- 0.33875 0.33875 0.33875 0.33960 0.42183 Eigenvalues --- 0.42561 0.44255 0.46466 0.46651 0.57892 Eigenvalues --- 0.60481 0.70486 RFO step: Lambda=-5.04100708D-04 EMin= 2.15227893D-02 Quartic linear search produced a step of 0.25217. Iteration 1 RMS(Cart)= 0.01551561 RMS(Int)= 0.00017220 Iteration 2 RMS(Cart)= 0.00019237 RMS(Int)= 0.00002734 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63678 0.00375 0.00007 0.01038 0.01046 2.64724 R2 2.62630 -0.00097 -0.00106 -0.00215 -0.00319 2.62310 R3 2.05966 -0.00054 -0.00148 -0.00153 -0.00301 2.05665 R4 2.05880 0.00064 -0.00154 0.00297 0.00143 2.06023 R5 2.65009 -0.00354 -0.00726 -0.00583 -0.01309 2.63700 R6 2.63677 0.00375 0.00008 0.01038 0.01046 2.64724 R7 2.05881 0.00064 -0.00156 0.00297 0.00142 2.06023 R8 2.65007 -0.00353 -0.00726 -0.00580 -0.01307 2.63701 R9 2.05967 -0.00054 -0.00148 -0.00154 -0.00301 2.05665 R10 2.65138 -0.00127 0.00038 -0.00027 0.00011 2.65150 R11 2.78640 0.00544 -0.00385 0.01929 0.01543 2.80183 R12 2.03550 -0.00181 -0.00505 -0.00475 -0.00981 2.02569 R13 2.03547 -0.00183 -0.00506 -0.00482 -0.00988 2.02559 R14 2.65139 -0.00127 0.00038 -0.00027 0.00011 2.65150 R15 2.03549 -0.00181 -0.00505 -0.00475 -0.00980 2.02569 R16 2.03547 -0.00183 -0.00506 -0.00482 -0.00988 2.02559 A1 2.08995 -0.00060 -0.00189 -0.00220 -0.00408 2.08587 A2 2.09327 -0.00004 0.00024 -0.00128 -0.00105 2.09223 A3 2.09996 0.00064 0.00165 0.00348 0.00512 2.10509 A4 2.08250 -0.00058 0.00125 -0.00425 -0.00301 2.07949 A5 2.14055 0.00107 0.00170 0.00558 0.00728 2.14783 A6 2.06014 -0.00048 -0.00295 -0.00133 -0.00428 2.05585 A7 2.08252 -0.00058 0.00124 -0.00427 -0.00303 2.07949 A8 2.14056 0.00106 0.00170 0.00558 0.00727 2.14783 A9 2.06011 -0.00048 -0.00294 -0.00131 -0.00425 2.05586 A10 2.08996 -0.00060 -0.00190 -0.00221 -0.00409 2.08586 A11 2.09997 0.00064 0.00165 0.00347 0.00511 2.10509 A12 2.09326 -0.00004 0.00025 -0.00126 -0.00102 2.09223 A13 2.11116 0.00227 0.00778 0.00800 0.01579 2.12695 A14 2.05268 -0.00046 0.00020 -0.00337 -0.00319 2.04949 A15 2.11935 -0.00181 -0.00798 -0.00463 -0.01261 2.10675 A16 2.13620 -0.00104 -0.00249 -0.00702 -0.00961 2.12660 A17 2.13620 -0.00095 -0.00249 -0.00632 -0.00890 2.12730 A18 2.00810 0.00197 0.00443 0.01348 0.01781 2.02591 A19 2.05268 -0.00046 0.00020 -0.00337 -0.00319 2.04949 A20 2.11113 0.00227 0.00779 0.00801 0.01581 2.12694 A21 2.11937 -0.00181 -0.00798 -0.00464 -0.01262 2.10676 A22 2.13613 -0.00104 -0.00250 -0.00704 -0.00963 2.12650 A23 2.13627 -0.00095 -0.00248 -0.00630 -0.00888 2.12739 A24 2.00810 0.00197 0.00443 0.01348 0.01781 2.02591 D1 3.14087 -0.00003 -0.00001 -0.00192 -0.00193 3.13895 D2 0.00048 0.00003 0.00002 0.00160 0.00162 0.00211 D3 -0.00011 0.00000 0.00014 0.00007 0.00021 0.00010 D4 -3.14050 0.00007 0.00016 0.00359 0.00376 -3.13674 D5 -0.00001 0.00000 -0.00005 0.00012 0.00008 0.00006 D6 -3.14127 0.00004 0.00012 0.00218 0.00231 -3.13896 D7 3.14096 -0.00004 -0.00020 -0.00188 -0.00208 3.13889 D8 -0.00029 0.00000 -0.00003 0.00018 0.00015 -0.00013 D9 -0.00076 -0.00003 0.00001 -0.00157 -0.00156 -0.00233 D10 3.14135 -0.00001 0.00012 -0.00094 -0.00081 3.14054 D11 -3.14117 0.00003 0.00003 0.00191 0.00194 -3.13923 D12 0.00094 0.00005 0.00014 0.00255 0.00269 0.00363 D13 -3.13994 0.00002 -0.00038 0.00155 0.00117 -3.13877 D14 0.00131 -0.00002 -0.00054 -0.00050 -0.00104 0.00027 D15 -0.00013 -0.00003 0.00005 -0.00186 -0.00181 -0.00194 D16 3.14112 -0.00007 -0.00012 -0.00391 -0.00402 3.13710 D17 3.14060 0.00001 -0.00018 0.00114 0.00095 3.14156 D18 -0.00016 0.00003 -0.00002 0.00182 0.00180 0.00164 D19 -0.00275 -0.00003 0.00025 -0.00223 -0.00199 -0.00474 D20 3.13967 -0.00002 0.00041 -0.00155 -0.00114 3.13853 D21 1.62093 0.00066 0.00735 0.01895 0.02630 1.64723 D22 -1.60329 0.00040 -0.00454 0.02172 0.01719 -1.58611 D23 -1.52152 0.00064 0.00719 0.01825 0.02543 -1.49609 D24 1.53744 0.00038 -0.00470 0.02102 0.01632 1.55376 D25 0.00059 0.00000 -0.00001 -0.00012 -0.00013 0.00046 D26 -3.14152 -0.00002 -0.00012 -0.00075 -0.00086 3.14080 D27 -3.14017 0.00001 0.00015 0.00056 0.00069 -3.13948 D28 0.00090 0.00000 0.00003 -0.00008 -0.00004 0.00086 D29 -1.61929 -0.00066 -0.00734 -0.01900 -0.02634 -1.64563 D30 1.60494 -0.00040 0.00454 -0.02177 -0.01723 1.58771 D31 1.52284 -0.00064 -0.00723 -0.01834 -0.02556 1.49728 D32 -1.53612 -0.00038 0.00466 -0.02111 -0.01645 -1.55257 Item Value Threshold Converged? Maximum Force 0.005439 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.080818 0.001800 NO RMS Displacement 0.015499 0.001200 NO Predicted change in Energy=-3.556159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895145 1.215909 -0.019007 2 6 0 0.505661 1.227776 -0.018109 3 6 0 -0.878298 3.625183 -0.019121 4 6 0 -1.589121 2.418067 -0.019477 5 1 0 -1.429256 0.267652 -0.016738 6 1 0 1.044690 0.280127 -0.015226 7 1 0 -1.429366 4.565881 -0.016803 8 1 0 -2.677391 2.429766 -0.017707 9 6 0 0.515739 3.687746 -0.016038 10 6 0 1.202305 4.911408 -0.015797 11 1 0 1.537648 5.371605 0.892409 12 1 0 1.493563 5.397399 -0.925712 13 6 0 1.256994 2.403680 -0.015189 14 6 0 2.659997 2.386250 -0.013094 15 1 0 3.224923 2.445927 0.895955 16 1 0 3.227801 2.395987 -0.922196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400857 0.000000 3 C 2.409333 2.768195 0.000000 4 C 1.388087 2.409337 1.400857 0.000000 5 H 1.088334 2.160033 3.402437 2.156350 0.000000 6 H 2.153755 1.090229 3.858406 3.392309 2.473977 7 H 3.392302 3.858403 1.090226 2.153749 4.298229 8 H 2.156352 3.402441 2.160037 1.088335 2.496513 9 C 2.846152 2.459991 1.395444 2.458156 3.934469 10 C 4.249238 3.748928 2.446078 3.742836 5.337563 11 H 4.900916 4.366390 3.117318 4.396772 5.973224 12 H 4.900296 4.380120 3.096511 4.381852 5.973559 13 C 2.458153 1.395442 2.459992 2.846155 3.431990 14 C 3.742829 2.446068 3.748937 4.249242 4.605481 15 H 4.396028 3.116696 4.366284 4.900389 5.219126 16 H 4.382581 3.097117 4.380242 4.900829 5.199792 6 7 8 9 10 6 H 0.000000 7 H 4.948600 0.000000 8 H 4.298237 2.473976 0.000000 9 C 3.448428 2.134140 3.431996 0.000000 10 C 4.633962 2.654258 4.605496 1.403111 0.000000 11 H 5.195186 3.206093 5.220085 2.169091 1.071949 12 H 5.216986 3.171916 5.198863 2.169461 1.071898 13 C 2.134139 3.448427 3.934473 1.482662 2.508325 14 C 2.654237 4.633972 5.337568 2.508335 2.915698 15 H 3.205364 5.195166 5.972634 3.116653 3.316756 16 H 3.172606 5.217028 5.974155 3.137681 3.354330 11 12 13 14 15 11 H 0.000000 12 H 1.818838 0.000000 13 C 3.116261 3.138053 0.000000 14 C 3.315411 3.355661 1.403113 0.000000 15 H 3.377352 3.876503 2.169035 1.071949 0.000000 16 H 3.873462 3.466420 2.169516 1.071896 1.818839 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880873 -0.694055 0.000229 2 6 0 -0.661760 -1.384100 -0.001186 3 6 0 -0.661783 1.384095 -0.000409 4 6 0 -1.880886 0.694032 0.000656 5 1 0 -2.817513 -1.248277 0.003574 6 1 0 -0.668697 -2.474305 0.001003 7 1 0 -0.668740 2.474295 0.002624 8 1 0 -2.817538 1.248236 0.004218 9 6 0 0.576815 0.741338 0.000362 10 6 0 1.783182 1.457857 -0.000782 11 1 0 2.305072 1.688176 0.906774 12 1 0 2.277002 1.733730 -0.911277 13 6 0 0.576826 -0.741324 0.000252 14 6 0 1.783196 -1.457841 0.000036 15 1 0 2.303682 -1.689176 0.908140 16 1 0 2.278422 -1.732690 -0.910003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3172062 2.2861183 1.3779850 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 186.6807157405 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000264 -0.000003 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.214598753012 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0087 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 -0.002441491 0.001784135 -0.000142622 2 6 0.001293327 0.001943062 -0.002067413 3 6 0.002326385 0.000144032 -0.002066505 4 6 0.000325155 -0.003005570 -0.000142717 5 1 0.000334873 -0.000113465 0.000171110 6 1 -0.000218783 -0.000810917 0.000221652 7 1 -0.000811730 0.000217703 0.000216012 8 1 0.000070027 0.000346988 0.000178869 9 6 -0.003821440 0.007912156 0.002004639 10 6 -0.000878594 -0.001320184 -0.000152214 11 1 0.001854302 -0.000945165 0.000907030 12 1 -0.001651240 0.001129419 -0.000944876 13 6 0.004932896 -0.007266065 0.002012998 14 6 -0.001575259 -0.000099994 -0.000159796 15 1 0.000109082 0.002080915 0.000908908 16 1 0.000152491 -0.001997051 -0.000945075 ------------------------------------------------------------------- Cartesian Forces: Max 0.007912156 RMS 0.002175390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007169277 RMS 0.001170547 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.90D-04 DEPred=-3.56D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 8.4853D-01 2.5411D-01 Trust test= 1.66D+00 RLast= 8.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.02152 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02167 0.02437 0.02461 Eigenvalues --- 0.03069 0.03092 0.03293 0.15151 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16922 0.22000 0.22383 0.24427 0.25000 Eigenvalues --- 0.25140 0.33471 0.33714 0.33726 0.33870 Eigenvalues --- 0.33875 0.33875 0.33917 0.35152 0.40510 Eigenvalues --- 0.42166 0.46288 0.46466 0.50093 0.60481 Eigenvalues --- 0.68852 0.89062 RFO step: Lambda=-1.83502080D-03 EMin= 5.65793517D-03 Quartic linear search produced a step of 1.43002. Iteration 1 RMS(Cart)= 0.08643263 RMS(Int)= 0.00674684 Iteration 2 RMS(Cart)= 0.00722681 RMS(Int)= 0.00018918 Iteration 3 RMS(Cart)= 0.00002330 RMS(Int)= 0.00018820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64724 0.00111 0.01496 0.02721 0.04227 2.68950 R2 2.62310 -0.00200 -0.00457 -0.01826 -0.02263 2.60048 R3 2.05665 -0.00007 -0.00430 -0.01021 -0.01451 2.04214 R4 2.06023 0.00060 0.00205 0.00300 0.00504 2.06528 R5 2.63700 -0.00088 -0.01872 -0.04562 -0.06443 2.57257 R6 2.64724 0.00111 0.01496 0.02722 0.04228 2.68951 R7 2.06023 0.00060 0.00203 0.00294 0.00497 2.06520 R8 2.63701 -0.00088 -0.01869 -0.04558 -0.06436 2.57264 R9 2.05665 -0.00007 -0.00431 -0.01022 -0.01452 2.04213 R10 2.65150 -0.00132 0.00016 0.00059 0.00075 2.65224 R11 2.80183 0.00717 0.02206 0.06016 0.08201 2.88384 R12 2.02569 0.00094 -0.01402 -0.02685 -0.04087 1.98482 R13 2.02559 0.00087 -0.01412 -0.02744 -0.04156 1.98403 R14 2.65150 -0.00131 0.00015 0.00059 0.00074 2.65224 R15 2.02569 0.00094 -0.01402 -0.02683 -0.04085 1.98484 R16 2.02559 0.00086 -0.01413 -0.02746 -0.04159 1.98400 A1 2.08587 0.00055 -0.00583 -0.01083 -0.01635 2.06952 A2 2.09223 -0.00063 -0.00150 -0.00661 -0.00831 2.08391 A3 2.10509 0.00008 0.00732 0.01741 0.02453 2.12962 A4 2.07949 -0.00084 -0.00430 -0.01335 -0.01774 2.06175 A5 2.14783 0.00047 0.01041 0.02357 0.03392 2.18175 A6 2.05585 0.00038 -0.00612 -0.01029 -0.01651 2.03935 A7 2.07949 -0.00084 -0.00434 -0.01341 -0.01782 2.06167 A8 2.14783 0.00046 0.01040 0.02356 0.03391 2.18175 A9 2.05586 0.00037 -0.00608 -0.01022 -0.01638 2.03948 A10 2.08586 0.00055 -0.00585 -0.01087 -0.01641 2.06945 A11 2.10509 0.00008 0.00731 0.01739 0.02450 2.12958 A12 2.09223 -0.00063 -0.00146 -0.00655 -0.00822 2.08401 A13 2.12695 0.00050 0.02259 0.05181 0.07454 2.20149 A14 2.04949 -0.00101 -0.00456 -0.01272 -0.01759 2.03190 A15 2.10675 0.00052 -0.01803 -0.03910 -0.05698 2.04977 A16 2.12660 -0.00044 -0.01374 -0.03005 -0.04427 2.08233 A17 2.12730 -0.00012 -0.01273 -0.02486 -0.03806 2.08923 A18 2.02591 0.00055 0.02547 0.05213 0.07712 2.10303 A19 2.04949 -0.00101 -0.00456 -0.01273 -0.01760 2.03189 A20 2.12694 0.00050 0.02260 0.05186 0.07461 2.20154 A21 2.10676 0.00051 -0.01804 -0.03913 -0.05703 2.04973 A22 2.12650 -0.00044 -0.01377 -0.03011 -0.04435 2.08215 A23 2.12739 -0.00012 -0.01269 -0.02481 -0.03798 2.08941 A24 2.02591 0.00055 0.02547 0.05212 0.07711 2.10303 D1 3.13895 -0.00011 -0.00275 -0.01153 -0.01418 3.12477 D2 0.00211 0.00008 0.00232 0.00775 0.01016 0.01226 D3 0.00010 0.00000 0.00030 0.00035 0.00058 0.00069 D4 -3.13674 0.00019 0.00537 0.01963 0.02492 -3.11182 D5 0.00006 0.00000 0.00011 0.00008 0.00018 0.00025 D6 -3.13896 0.00012 0.00330 0.01231 0.01574 -3.12322 D7 3.13889 -0.00011 -0.00297 -0.01192 -0.01504 3.12385 D8 -0.00013 0.00000 0.00022 0.00030 0.00052 0.00039 D9 -0.00233 -0.00007 -0.00224 -0.00752 -0.00985 -0.01218 D10 3.14054 -0.00002 -0.00116 -0.00262 -0.00368 3.13686 D11 -3.13923 0.00012 0.00277 0.01152 0.01421 -3.12502 D12 0.00363 0.00017 0.00385 0.01642 0.02038 0.02402 D13 -3.13877 0.00011 0.00167 0.00998 0.01155 -3.12722 D14 0.00027 0.00000 -0.00149 -0.00212 -0.00355 -0.00327 D15 -0.00194 -0.00008 -0.00258 -0.00800 -0.01068 -0.01262 D16 3.13710 -0.00019 -0.00575 -0.02010 -0.02577 3.11133 D17 3.14156 0.00002 0.00136 0.00289 0.00414 -3.13749 D18 0.00164 0.00008 0.00257 0.00792 0.01058 0.01222 D19 -0.00474 -0.00017 -0.00284 -0.01488 -0.01784 -0.02258 D20 3.13853 -0.00012 -0.00163 -0.00984 -0.01139 3.12713 D21 1.64723 0.00177 0.03761 0.15241 0.19002 1.83726 D22 -1.58611 0.00173 0.02458 0.11734 0.14198 -1.44412 D23 -1.49609 0.00172 0.03637 0.14725 0.18356 -1.31253 D24 1.55376 0.00168 0.02334 0.11218 0.13552 1.68928 D25 0.00046 0.00000 -0.00018 -0.00023 -0.00041 0.00006 D26 3.14080 -0.00005 -0.00124 -0.00500 -0.00593 3.13487 D27 -3.13948 0.00005 0.00099 0.00465 0.00533 -3.13415 D28 0.00086 0.00000 -0.00006 -0.00012 -0.00019 0.00067 D29 -1.64563 -0.00178 -0.03767 -0.15264 -0.19031 -1.83594 D30 1.58771 -0.00174 -0.02463 -0.11756 -0.14225 1.44546 D31 1.49728 -0.00172 -0.03656 -0.14761 -0.18411 1.31316 D32 -1.55257 -0.00168 -0.02352 -0.11253 -0.13605 -1.68862 Item Value Threshold Converged? Maximum Force 0.007169 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.466840 0.001800 NO RMS Displacement 0.086079 0.001200 NO Predicted change in Energy=-2.329469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920169 1.208392 -0.034577 2 6 0 0.502607 1.243736 -0.029673 3 6 0 -0.865998 3.614555 -0.030581 4 6 0 -1.608177 2.400170 -0.034879 5 1 0 -1.427164 0.254140 -0.021453 6 1 0 1.041590 0.293131 -0.013252 7 1 0 -1.419696 4.556662 -0.016999 8 1 0 -2.688073 2.438283 -0.021653 9 6 0 0.492612 3.699422 -0.012041 10 6 0 1.247943 4.882309 -0.002752 11 1 0 1.715776 5.186627 0.887021 12 1 0 1.443236 5.381979 -0.905244 13 6 0 1.255548 2.377761 -0.011497 14 6 0 2.657618 2.440316 -0.000916 15 1 0 3.154139 2.692968 0.889497 16 1 0 3.188953 2.359914 -0.902851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423223 0.000000 3 C 2.406776 2.737492 0.000000 4 C 1.376114 2.406819 1.423228 0.000000 5 H 1.080654 2.168729 3.406960 2.153692 0.000000 6 H 2.164868 1.092897 3.830280 3.385461 2.469076 7 H 3.385373 3.830259 1.092855 2.164787 4.302531 8 H 2.153668 3.406970 2.168791 1.080649 2.521978 9 C 2.863859 2.455770 1.361384 2.470201 3.944059 10 C 4.266074 3.714224 2.465100 3.784107 5.345699 11 H 4.860443 4.225932 3.158949 4.434288 5.918854 12 H 4.874686 4.333181 3.036673 4.354290 5.942643 13 C 2.470162 1.361346 2.455806 2.863909 3.421522 14 C 3.784089 2.465097 3.714241 4.266120 4.633059 15 H 4.433718 3.158444 4.225798 4.860027 5.269350 16 H 4.354858 3.037227 4.333314 4.875188 5.149727 6 7 8 9 10 6 H 0.000000 7 H 4.922971 0.000000 8 H 4.302573 2.469075 0.000000 9 C 3.450246 2.095663 3.421596 0.000000 10 C 4.593827 2.687479 4.633124 1.403507 0.000000 11 H 5.021088 3.323446 5.270007 2.125140 1.050321 12 H 5.182021 3.109100 5.149154 2.128965 1.049905 13 C 2.095582 3.450300 3.944099 1.526061 2.504575 14 C 2.687397 4.593873 5.345732 2.504541 2.819667 15 H 3.322204 5.021460 5.918319 2.984870 3.036924 16 H 3.110329 5.181707 5.943239 3.139759 3.307594 11 12 13 14 15 11 H 0.000000 12 H 1.823364 0.000000 13 C 2.984774 3.139958 0.000000 14 C 3.036071 3.308461 1.403505 0.000000 15 H 2.878756 3.657741 2.125039 1.050334 0.000000 16 H 3.655708 3.490045 2.129057 1.049889 1.823362 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904685 -0.688092 0.002199 2 6 0 -0.654806 -1.368759 -0.005374 3 6 0 -0.654887 1.368732 -0.004816 4 6 0 -1.904751 0.688022 0.002634 5 1 0 -2.820663 -1.261091 0.023894 6 1 0 -0.663082 -2.461509 0.010542 7 1 0 -0.663313 2.461462 0.009434 8 1 0 -2.820789 1.260886 0.025045 9 6 0 0.564311 0.763026 0.001585 10 6 0 1.809866 1.409880 -0.000850 11 1 0 2.375774 1.439085 0.883497 12 1 0 2.220035 1.745481 -0.907180 13 6 0 0.564340 -0.763034 0.001312 14 6 0 1.809945 -1.409787 -0.000525 15 1 0 2.374876 -1.439671 0.884440 16 1 0 2.221162 -1.744563 -0.906666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4386925 2.2456473 1.3825307 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1417381664 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000010 -0.001743 -0.000011 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212791963607 A.U. after 20 cycles NFock= 19 Conv=0.61D-08 -V/T= 1.0086 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 0.015327673 0.001918470 -0.000656924 2 6 -0.019807694 -0.024673358 -0.007671471 3 6 -0.031247088 -0.004838321 -0.007806809 4 6 0.009351198 0.012307621 -0.000651427 5 1 -0.001184546 -0.002654743 0.000439245 6 1 -0.001665188 -0.002579878 0.001325852 7 1 -0.003065005 -0.000128843 0.001418645 8 1 -0.002891105 0.000308682 0.000420558 9 6 0.027945882 0.009352386 0.008206876 10 6 -0.019785995 -0.018996904 -0.001543561 11 1 0.012795893 0.003472648 0.007316410 12 1 -0.001799030 0.013585265 -0.007407818 13 6 0.022075191 0.019564962 0.008235695 14 6 -0.026322133 -0.007631389 -0.001545025 15 1 0.009403715 0.009350937 0.007323285 16 1 0.010868231 -0.008357534 -0.007403531 ------------------------------------------------------------------- Cartesian Forces: Max 0.031247088 RMS 0.012046104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025078737 RMS 0.006901335 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.81D-03 DEPred=-2.33D-03 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 8.4853D-01 1.6143D+00 Trust test= 7.76D-01 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00725 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.02157 0.02165 0.02174 0.02451 0.02469 Eigenvalues --- 0.03069 0.03134 0.03315 0.15584 0.15994 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16041 Eigenvalues --- 0.17110 0.22000 0.22883 0.24388 0.24999 Eigenvalues --- 0.26246 0.33686 0.33714 0.33726 0.33871 Eigenvalues --- 0.33875 0.33875 0.33930 0.37513 0.42087 Eigenvalues --- 0.43562 0.46465 0.47008 0.50143 0.60481 Eigenvalues --- 0.70179 1.41224 RFO step: Lambda=-3.42654335D-03 EMin= 7.25001815D-03 Quartic linear search produced a step of -0.14742. Iteration 1 RMS(Cart)= 0.04668674 RMS(Int)= 0.00231528 Iteration 2 RMS(Cart)= 0.00239623 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00003424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68950 -0.01157 -0.00623 0.01618 0.00994 2.69944 R2 2.60048 0.00533 0.00334 0.00080 0.00412 2.60460 R3 2.04214 0.00291 0.00214 -0.00617 -0.00403 2.03811 R4 2.06528 0.00144 -0.00074 0.00373 0.00299 2.06826 R5 2.57257 0.02508 0.00950 -0.01475 -0.00524 2.56733 R6 2.68951 -0.01158 -0.00623 0.01619 0.00995 2.69946 R7 2.06520 0.00146 -0.00073 0.00369 0.00296 2.06816 R8 2.57264 0.02504 0.00949 -0.01472 -0.00523 2.56741 R9 2.04213 0.00291 0.00214 -0.00617 -0.00403 2.03810 R10 2.65224 -0.00638 -0.00011 -0.00579 -0.00590 2.64635 R11 2.88384 0.01206 -0.01209 0.04530 0.03322 2.91706 R12 1.98482 0.01290 0.00603 -0.01859 -0.01257 1.97225 R13 1.98403 0.01250 0.00613 -0.01934 -0.01322 1.97082 R14 2.65224 -0.00635 -0.00011 -0.00581 -0.00592 2.64632 R15 1.98484 0.01290 0.00602 -0.01858 -0.01256 1.97228 R16 1.98400 0.01250 0.00613 -0.01935 -0.01322 1.97078 A1 2.06952 0.00558 0.00241 -0.00666 -0.00429 2.06523 A2 2.08391 -0.00299 0.00123 -0.00613 -0.00492 2.07900 A3 2.12962 -0.00259 -0.00362 0.01255 0.00893 2.13854 A4 2.06175 -0.00150 0.00262 -0.01019 -0.00759 2.05416 A5 2.18175 -0.00260 -0.00500 0.01702 0.01201 2.19376 A6 2.03935 0.00409 0.00243 -0.00721 -0.00479 2.03456 A7 2.06167 -0.00149 0.00263 -0.01021 -0.00759 2.05407 A8 2.18175 -0.00260 -0.00500 0.01701 0.01201 2.19376 A9 2.03948 0.00407 0.00241 -0.00713 -0.00473 2.03475 A10 2.06945 0.00559 0.00242 -0.00669 -0.00431 2.06514 A11 2.12958 -0.00259 -0.00361 0.01253 0.00891 2.13849 A12 2.08401 -0.00301 0.00121 -0.00609 -0.00488 2.07913 A13 2.20149 -0.00813 -0.01099 0.03826 0.02725 2.22874 A14 2.03190 -0.00297 0.00259 -0.01029 -0.00767 2.02423 A15 2.04977 0.01110 0.00840 -0.02794 -0.01956 2.03021 A16 2.08233 0.00226 0.00653 -0.02349 -0.01695 2.06538 A17 2.08923 0.00387 0.00561 -0.01696 -0.01134 2.07790 A18 2.10303 -0.00587 -0.01137 0.03719 0.02583 2.12885 A19 2.03189 -0.00298 0.00259 -0.01030 -0.00767 2.02422 A20 2.20154 -0.00812 -0.01100 0.03830 0.02728 2.22883 A21 2.04973 0.01110 0.00841 -0.02798 -0.01959 2.03014 A22 2.08215 0.00227 0.00654 -0.02354 -0.01699 2.06516 A23 2.08941 0.00386 0.00560 -0.01692 -0.01131 2.07810 A24 2.10303 -0.00587 -0.01137 0.03719 0.02583 2.12885 D1 3.12477 -0.00074 0.00209 -0.02127 -0.01919 3.10558 D2 0.01226 -0.00016 -0.00150 -0.00464 -0.00616 0.00610 D3 0.00069 -0.00022 -0.00009 -0.00629 -0.00640 -0.00572 D4 -3.11182 0.00036 -0.00367 0.01034 0.00663 -3.10519 D5 0.00025 0.00000 -0.00003 0.00012 0.00009 0.00034 D6 -3.12322 0.00054 -0.00232 0.01584 0.01357 -3.10965 D7 3.12385 -0.00053 0.00222 -0.01547 -0.01331 3.11054 D8 0.00039 0.00000 -0.00008 0.00024 0.00017 0.00055 D9 -0.01218 0.00021 0.00145 0.00461 0.00607 -0.00611 D10 3.13686 -0.00002 0.00054 -0.00005 0.00042 3.13729 D11 -3.12502 0.00087 -0.00209 0.02109 0.01902 -3.10601 D12 0.02402 0.00063 -0.00300 0.01643 0.01337 0.03739 D13 -3.12722 0.00079 -0.00170 0.01936 0.01767 -3.10955 D14 -0.00327 0.00027 0.00052 0.00427 0.00481 0.00154 D15 -0.01262 0.00016 0.00157 0.00432 0.00591 -0.00671 D16 3.11133 -0.00036 0.00380 -0.01078 -0.00695 3.10438 D17 -3.13749 0.00004 -0.00061 0.00029 -0.00026 -3.13775 D18 0.01222 -0.00022 -0.00156 -0.00421 -0.00578 0.00644 D19 -0.02258 -0.00066 0.00263 -0.01464 -0.01195 -0.03453 D20 3.12713 -0.00092 0.00168 -0.01914 -0.01747 3.10966 D21 1.83726 0.00543 -0.02801 0.13564 0.10762 1.94488 D22 -1.44412 0.00708 -0.02093 0.11228 0.09134 -1.35279 D23 -1.31253 0.00563 -0.02706 0.14026 0.11321 -1.19932 D24 1.68928 0.00728 -0.01998 0.11690 0.09693 1.78620 D25 0.00006 0.00000 0.00006 -0.00021 -0.00014 -0.00009 D26 3.13487 0.00014 0.00087 0.00432 0.00504 3.13991 D27 -3.13415 -0.00014 -0.00079 -0.00461 -0.00524 -3.13939 D28 0.00067 0.00000 0.00003 -0.00008 -0.00006 0.00061 D29 -1.83594 -0.00544 0.02806 -0.13592 -0.10785 -1.94379 D30 1.44546 -0.00709 0.02097 -0.11251 -0.09153 1.35393 D31 1.31316 -0.00563 0.02714 -0.14069 -0.11356 1.19961 D32 -1.68862 -0.00728 0.02006 -0.11728 -0.09724 -1.78586 Item Value Threshold Converged? Maximum Force 0.025079 0.000450 NO RMS Force 0.006901 0.000300 NO Maximum Displacement 0.237131 0.001800 NO RMS Displacement 0.046653 0.001200 NO Predicted change in Energy=-1.539886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927064 1.203146 -0.047317 2 6 0 0.500748 1.244718 -0.033485 3 6 0 -0.866057 3.612440 -0.034246 4 6 0 -1.616166 2.396810 -0.047486 5 1 0 -1.424451 0.246344 -0.028646 6 1 0 1.037074 0.291295 0.001407 7 1 0 -1.423553 4.553720 -0.003457 8 1 0 -2.693460 2.444494 -0.028452 9 6 0 0.489077 3.707506 -0.013835 10 6 0 1.265589 4.872750 0.003973 11 1 0 1.807034 5.094082 0.868320 12 1 0 1.395427 5.408447 -0.881372 13 6 0 1.260797 2.370614 -0.013468 14 6 0 2.658164 2.460369 0.005403 15 1 0 3.119749 2.818452 0.870274 16 1 0 3.187835 2.305177 -0.879463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428484 0.000000 3 C 2.410102 2.733910 0.000000 4 C 1.378294 2.410153 1.428495 0.000000 5 H 1.078524 2.168678 3.412102 2.159077 0.000000 6 H 2.166030 1.094476 3.827948 3.387517 2.462119 7 H 3.387443 3.827967 1.094421 2.165941 4.307449 8 H 2.159041 3.412105 2.168764 1.078517 2.538159 9 C 2.877219 2.462894 1.358617 2.480142 3.954927 10 C 4.275084 3.707964 2.476641 3.799663 5.351730 11 H 4.842836 4.163801 3.186739 4.453345 5.894710 12 H 4.875876 4.342350 3.009580 4.339933 5.943582 13 C 2.480093 1.358572 2.462940 2.877284 3.423932 14 C 3.799638 2.476644 3.707961 4.275130 4.644439 15 H 4.452850 3.186312 4.163558 4.842412 5.298447 16 H 4.340429 3.010097 4.342507 4.876372 5.122095 6 7 8 9 10 6 H 0.000000 7 H 4.921684 0.000000 8 H 4.307441 2.462137 0.000000 9 C 3.459917 2.091492 3.424026 0.000000 10 C 4.587151 2.708011 4.644518 1.400386 0.000000 11 H 4.940763 3.389496 5.298959 2.106610 1.043670 12 H 5.205090 3.073751 5.121669 2.113597 1.042912 13 C 2.091373 3.460027 3.954976 1.543642 2.502201 14 C 2.707920 4.587223 5.351756 2.502131 2.785471 15 H 3.388065 4.941270 5.894146 2.914189 2.899746 16 H 3.075292 5.204636 5.944179 3.162141 3.326848 11 12 13 14 15 11 H 0.000000 12 H 1.824738 0.000000 13 C 2.914310 3.162248 0.000000 14 C 2.899223 3.327467 1.400374 0.000000 15 H 2.627112 3.570662 2.106480 1.043688 0.000000 16 H 3.569222 3.583715 2.113694 1.042892 1.824738 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913717 -0.689170 0.000484 2 6 0 -0.656286 -1.366970 -0.003963 3 6 0 -0.656345 1.366940 -0.003442 4 6 0 -1.913780 0.689124 0.000962 5 1 0 -2.822462 -1.269181 0.031867 6 1 0 -0.667937 -2.460839 0.030587 7 1 0 -0.668160 2.460845 0.028032 8 1 0 -2.822585 1.268978 0.033252 9 6 0 0.564983 0.771800 -0.000755 10 6 0 1.820160 1.392777 -0.000585 11 1 0 2.412025 1.313380 0.855358 12 1 0 2.187734 1.792234 -0.891085 13 6 0 0.564997 -0.771842 -0.001111 14 6 0 1.820222 -1.392694 -0.000461 15 1 0 2.411295 -1.313732 0.856092 16 1 0 2.188688 -1.791481 -0.890868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715736 2.2285206 1.3800872 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1663356913 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000907 0.000002 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209305079660 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0084 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 0.027802794 0.001551816 -0.000471860 2 6 -0.032099510 -0.034043817 -0.010571589 3 6 -0.045496874 -0.010797490 -0.010793260 4 6 0.015282467 0.023292217 -0.000473537 5 1 -0.001972305 -0.002961484 0.000425334 6 1 -0.001924509 -0.002322122 0.001656863 7 1 -0.002970710 -0.000477702 0.001807568 8 1 -0.003550688 -0.000217503 0.000398124 9 6 0.041279370 0.004535577 0.011855868 10 6 -0.027612492 -0.025431926 -0.002925782 11 1 0.017909252 0.003986757 0.008334047 12 1 -0.002839870 0.018966286 -0.008272059 13 6 0.024582049 0.033535392 0.011884149 14 6 -0.035804932 -0.011188376 -0.002927707 15 1 0.012407984 0.013526938 0.008339310 16 1 0.015007973 -0.011954562 -0.008265471 ------------------------------------------------------------------- Cartesian Forces: Max 0.045496874 RMS 0.017356528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032452285 RMS 0.009409547 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.49D-03 DEPred=-1.54D-03 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.4270D+00 9.2109D-01 Trust test= 2.26D+00 RLast= 3.07D-01 DXMaxT set to 9.21D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.86612 0.00144 0.02153 0.02155 0.02157 Eigenvalues --- 0.02158 0.02158 0.02172 0.02179 0.02453 Eigenvalues --- 0.02473 0.03069 0.03155 0.03404 0.15940 Eigenvalues --- 0.15987 0.15993 0.16000 0.16000 0.16008 Eigenvalues --- 0.16173 0.17260 0.22001 0.23077 0.24377 Eigenvalues --- 0.25000 0.28131 0.33689 0.33714 0.33726 Eigenvalues --- 0.33871 0.33875 0.33875 0.33935 0.38362 Eigenvalues --- 0.42081 0.44929 0.46466 0.47091 0.51569 Eigenvalues --- 0.60481 0.72068 RFO step: Lambda=-8.72284193D-01 EMin=-8.66116352D-01 I= 1 Eig= -8.66D-01 Dot1= 4.40D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.40D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.84D-02. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10157016 RMS(Int)= 0.00759375 Iteration 2 RMS(Cart)= 0.01051268 RMS(Int)= 0.00051660 Iteration 3 RMS(Cart)= 0.00003791 RMS(Int)= 0.00051555 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69944 -0.02192 0.00000 -0.23100 -0.23047 2.46897 R2 2.60460 0.00813 0.00000 0.08880 0.08984 2.69444 R3 2.03811 0.00354 0.00000 0.01795 0.01795 2.05607 R4 2.06826 0.00113 0.00000 -0.00721 -0.00721 2.06105 R5 2.56733 0.03245 0.00000 0.19272 0.19227 2.75959 R6 2.69946 -0.02193 0.00000 -0.23103 -0.23050 2.46897 R7 2.06816 0.00115 0.00000 -0.00711 -0.00711 2.06104 R8 2.56741 0.03240 0.00000 0.19237 0.19191 2.75933 R9 2.03810 0.00354 0.00000 0.01796 0.01796 2.05606 R10 2.64635 -0.00905 0.00000 -0.06279 -0.06279 2.58355 R11 2.91706 0.00787 0.00000 -0.12079 -0.12183 2.79523 R12 1.97225 0.01704 0.00000 0.09698 0.09698 2.06923 R13 1.97082 0.01641 0.00000 0.09179 0.09179 2.06261 R14 2.64632 -0.00903 0.00000 -0.06275 -0.06275 2.58357 R15 1.97228 0.01704 0.00000 0.09700 0.09700 2.06928 R16 1.97078 0.01641 0.00000 0.09184 0.09184 2.06262 A1 2.06523 0.00718 0.00000 0.03840 0.03996 2.10518 A2 2.07900 -0.00320 0.00000 -0.00067 -0.00144 2.07755 A3 2.13854 -0.00399 0.00000 -0.03775 -0.03852 2.10002 A4 2.05416 -0.00090 0.00000 0.02008 0.02004 2.07419 A5 2.19376 -0.00399 0.00000 -0.03943 -0.03935 2.15441 A6 2.03456 0.00487 0.00000 0.01923 0.01918 2.05374 A7 2.05407 -0.00088 0.00000 0.02019 0.02014 2.07422 A8 2.19376 -0.00399 0.00000 -0.03944 -0.03936 2.15439 A9 2.03475 0.00485 0.00000 0.01912 0.01907 2.05382 A10 2.06514 0.00720 0.00000 0.03854 0.04010 2.10524 A11 2.13849 -0.00399 0.00000 -0.03776 -0.03854 2.09995 A12 2.07913 -0.00322 0.00000 -0.00080 -0.00157 2.07756 A13 2.22874 -0.01227 0.00000 -0.11259 -0.11178 2.11696 A14 2.02423 -0.00319 0.00000 0.00104 -0.00059 2.02364 A15 2.03021 0.01547 0.00000 0.11155 0.11237 2.14258 A16 2.06538 0.00346 0.00000 0.03543 0.03511 2.10048 A17 2.07790 0.00549 0.00000 0.04646 0.04614 2.12403 A18 2.12885 -0.00845 0.00000 -0.07601 -0.07634 2.05251 A19 2.02422 -0.00321 0.00000 0.00092 -0.00072 2.02350 A20 2.22883 -0.01226 0.00000 -0.11252 -0.11170 2.11713 A21 2.03014 0.01547 0.00000 0.11160 0.11242 2.14256 A22 2.06516 0.00348 0.00000 0.03555 0.03523 2.10039 A23 2.07810 0.00547 0.00000 0.04637 0.04604 2.12415 A24 2.12885 -0.00845 0.00000 -0.07604 -0.07637 2.05249 D1 3.10558 -0.00090 0.00000 -0.00590 -0.00591 3.09968 D2 0.00610 -0.00022 0.00000 -0.00280 -0.00280 0.00331 D3 -0.00572 -0.00035 0.00000 -0.00482 -0.00483 -0.01054 D4 -3.10519 0.00034 0.00000 -0.00171 -0.00172 -3.10691 D5 0.00034 0.00001 0.00000 0.00002 0.00002 0.00036 D6 -3.10965 0.00056 0.00000 0.00044 0.00044 -3.10921 D7 3.11054 -0.00055 0.00000 -0.00037 -0.00037 3.11017 D8 0.00055 0.00001 0.00000 0.00006 0.00006 0.00061 D9 -0.00611 0.00024 0.00000 0.00289 0.00284 -0.00327 D10 3.13729 0.00002 0.00000 0.00148 0.00151 3.13880 D11 -3.10601 0.00105 0.00000 0.00592 0.00587 -3.10013 D12 0.03739 0.00083 0.00000 0.00451 0.00454 0.04193 D13 -3.10955 0.00098 0.00000 0.00669 0.00669 -3.10285 D14 0.00154 0.00043 0.00000 0.00556 0.00557 0.00712 D15 -0.00671 0.00021 0.00000 0.00280 0.00280 -0.00391 D16 3.10438 -0.00034 0.00000 0.00167 0.00168 3.10606 D17 -3.13775 0.00000 0.00000 -0.00125 -0.00129 -3.13904 D18 0.00644 -0.00024 0.00000 -0.00284 -0.00280 0.00364 D19 -0.03453 -0.00088 0.00000 -0.00507 -0.00511 -0.03963 D20 3.10966 -0.00112 0.00000 -0.00666 -0.00661 3.10305 D21 1.94488 0.00706 0.00000 0.04400 0.04400 1.98888 D22 -1.35279 0.00983 0.00000 0.07814 0.07817 -1.27462 D23 -1.19932 0.00728 0.00000 0.04546 0.04544 -1.15388 D24 1.78620 0.01005 0.00000 0.07960 0.07960 1.86581 D25 -0.00009 0.00000 0.00000 -0.00003 -0.00002 -0.00011 D26 3.13991 0.00017 0.00000 0.00100 0.00109 3.14100 D27 -3.13939 -0.00017 0.00000 -0.00111 -0.00121 -3.14060 D28 0.00061 -0.00001 0.00000 -0.00009 -0.00009 0.00052 D29 -1.94379 -0.00708 0.00000 -0.04419 -0.04418 -1.98797 D30 1.35393 -0.00985 0.00000 -0.07831 -0.07834 1.27559 D31 1.19961 -0.00728 0.00000 -0.04551 -0.04548 1.15412 D32 -1.78586 -0.01005 0.00000 -0.07963 -0.07964 -1.86549 Item Value Threshold Converged? Maximum Force 0.032452 0.000450 NO RMS Force 0.009410 0.000300 NO Maximum Displacement 0.445436 0.001800 NO RMS Displacement 0.105362 0.001200 NO Predicted change in Energy=-1.998688D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833877 1.229452 -0.054300 2 6 0 0.472457 1.215146 -0.037114 3 6 0 -0.905685 3.602713 -0.038146 4 6 0 -1.546655 2.464344 -0.054626 5 1 0 -1.372580 0.284281 -0.038561 6 1 0 0.987633 0.254648 0.002658 7 1 0 -1.479797 4.529328 -0.001895 8 1 0 -2.634539 2.470587 -0.038565 9 6 0 0.550641 3.705811 -0.013813 10 6 0 1.176267 4.921265 0.005801 11 1 0 1.756564 5.230753 0.881287 12 1 0 1.212098 5.562166 -0.876980 13 6 0 1.290200 2.424795 -0.013337 14 6 0 2.655618 2.358863 0.007348 15 1 0 3.213034 2.706750 0.883320 16 1 0 3.229365 2.069462 -0.874929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306525 0.000000 3 C 2.374401 2.756764 0.000000 4 C 1.425837 2.374366 1.306521 0.000000 5 H 1.088025 2.066560 3.351117 2.187061 0.000000 6 H 2.066733 1.090663 3.846538 3.362834 2.360759 7 H 3.362906 3.846600 1.090658 2.066738 4.246559 8 H 2.187018 3.351053 2.066554 1.088021 2.524377 9 C 2.837407 2.492000 1.460173 2.437531 3.925081 10 C 4.204019 3.772599 2.464759 3.668026 5.291523 11 H 4.857583 4.314799 3.253220 4.409105 5.924968 12 H 4.861607 4.488766 3.004680 4.228887 5.936293 13 C 2.437668 1.460315 2.491990 2.837431 3.416553 14 C 3.668235 2.465007 3.772547 4.204054 4.531266 15 H 4.408971 3.253128 4.314591 4.857277 5.267454 16 H 4.229537 3.005384 4.488841 4.862015 5.006423 6 7 8 9 10 6 H 0.000000 7 H 4.935698 0.000000 8 H 4.246436 2.360760 0.000000 9 C 3.478758 2.191119 3.416397 0.000000 10 C 4.670429 2.684837 4.531008 1.367158 0.000000 11 H 5.111249 3.427249 5.267488 2.140304 1.094990 12 H 5.384597 3.013109 5.005739 2.151427 1.091485 13 C 2.191196 3.478803 3.925087 1.479171 2.499142 14 C 2.685129 4.670402 5.291536 2.499128 2.958781 15 H 3.426482 5.111561 5.924505 2.981829 3.134092 16 H 3.014808 5.384174 5.936815 3.254953 3.622661 11 12 13 14 15 11 H 0.000000 12 H 1.870235 0.000000 13 C 2.981820 3.255007 0.000000 14 C 3.133659 3.623111 1.367166 0.000000 15 H 2.914087 3.905867 2.140277 1.095018 0.000000 16 H 3.904766 4.033404 2.151503 1.091490 1.870251 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829640 -0.712923 0.002818 2 6 0 -0.705313 -1.378411 -0.001902 3 6 0 -0.705217 1.378354 -0.001553 4 6 0 -1.829568 0.712914 0.003206 5 1 0 -2.768249 -1.262186 0.036297 6 1 0 -0.738572 -2.467837 0.037969 7 1 0 -0.738467 2.467861 0.035889 8 1 0 -2.768133 1.262190 0.037557 9 6 0 0.607810 0.739554 -0.002733 10 6 0 1.757467 1.479424 -0.004806 11 1 0 2.431440 1.456906 0.857896 12 1 0 2.091914 2.017011 -0.893898 13 6 0 0.607875 -0.739617 -0.003000 14 6 0 1.757625 -1.479357 -0.004746 15 1 0 2.430989 -1.457181 0.858476 16 1 0 2.092842 -2.016392 -0.893888 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2707226 2.3437856 1.3886394 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1777642091 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001593 0.000007 Ang= 0.18 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) = 0.192264820704 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0078 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 -0.056228446 -0.017719420 -0.000851686 2 6 0.069241396 -0.001889528 -0.018167792 3 6 0.032913708 0.060876560 -0.018378140 4 6 -0.043488425 -0.039844508 -0.000826690 5 1 -0.007823485 -0.000923545 0.001170465 6 1 0.007646520 0.000113677 0.000046312 7 1 0.003915628 0.006563162 0.000162809 8 1 -0.004717199 -0.006309594 0.001140252 9 6 -0.002183556 -0.001501950 0.019066815 10 6 0.005735590 0.002430915 -0.000765683 11 1 0.011359450 -0.007605938 -0.015434506 12 1 -0.015857199 0.006719116 0.014972168 13 6 -0.002460271 -0.001200187 0.019102606 14 6 0.004975051 0.003742837 -0.000763316 15 1 -0.000898327 0.013648011 -0.015451316 16 1 -0.002130435 -0.017099608 0.014977703 ------------------------------------------------------------------- Cartesian Forces: Max 0.069241396 RMS 0.020498609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073424794 RMS 0.014424590 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.02153 0.02155 0.02157 0.02157 Eigenvalues --- 0.02159 0.02163 0.02179 0.02451 0.02467 Eigenvalues --- 0.03069 0.03113 0.03329 0.11431 0.15968 Eigenvalues --- 0.15985 0.15993 0.16000 0.16000 0.16025 Eigenvalues --- 0.16626 0.20021 0.22001 0.23377 0.24431 Eigenvalues --- 0.25000 0.31412 0.33714 0.33726 0.33861 Eigenvalues --- 0.33875 0.33875 0.33888 0.33952 0.41129 Eigenvalues --- 0.42167 0.45729 0.46465 0.51562 0.60481 Eigenvalues --- 0.61972 0.72714 RFO step: Lambda=-4.41436674D-02 EMin= 1.23745090D-03 Quartic linear search produced a step of -0.23710. Iteration 1 RMS(Cart)= 0.08498365 RMS(Int)= 0.02847170 Iteration 2 RMS(Cart)= 0.03506767 RMS(Int)= 0.00139309 Iteration 3 RMS(Cart)= 0.00145196 RMS(Int)= 0.00013296 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00013295 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46897 0.07342 0.05464 -0.01534 0.03918 2.50815 R2 2.69444 0.01880 -0.02130 0.08033 0.05879 2.75323 R3 2.05607 0.00469 -0.00426 0.00965 0.00539 2.06146 R4 2.06105 0.00351 0.00171 0.00818 0.00989 2.07095 R5 2.75959 0.00180 -0.04559 0.09910 0.05362 2.81321 R6 2.46897 0.07342 0.05465 -0.01533 0.03920 2.50816 R7 2.06104 0.00352 0.00169 0.00819 0.00988 2.07092 R8 2.75933 0.00191 -0.04550 0.09905 0.05365 2.81297 R9 2.05606 0.00470 -0.00426 0.00965 0.00540 2.06146 R10 2.58355 0.00192 0.01489 -0.04735 -0.03246 2.55110 R11 2.79523 0.00583 0.02889 0.02271 0.05183 2.84706 R12 2.06923 -0.00847 -0.02299 0.01787 -0.00512 2.06411 R13 2.06261 -0.00868 -0.02176 0.01314 -0.00863 2.05398 R14 2.58357 0.00191 0.01488 -0.04736 -0.03248 2.55109 R15 2.06928 -0.00848 -0.02300 0.01788 -0.00512 2.06416 R16 2.06262 -0.00869 -0.02177 0.01313 -0.00864 2.05398 A1 2.10518 -0.00799 -0.00947 0.00569 -0.00415 2.10104 A2 2.07755 0.01048 0.00034 0.01034 0.01082 2.08837 A3 2.10002 -0.00250 0.00913 -0.01645 -0.00719 2.09283 A4 2.07419 0.00824 -0.00475 0.01460 0.00976 2.08395 A5 2.15441 -0.00250 0.00933 -0.00158 0.00768 2.16209 A6 2.05374 -0.00578 -0.00455 -0.01395 -0.01858 2.03516 A7 2.07422 0.00824 -0.00478 0.01464 0.00977 2.08399 A8 2.15439 -0.00251 0.00933 -0.00160 0.00766 2.16206 A9 2.05382 -0.00577 -0.00452 -0.01391 -0.01850 2.03532 A10 2.10524 -0.00801 -0.00951 0.00571 -0.00417 2.10107 A11 2.09995 -0.00249 0.00914 -0.01647 -0.00720 2.09275 A12 2.07756 0.01049 0.00037 0.01034 0.01084 2.08840 A13 2.11696 -0.00660 0.02650 -0.01295 0.01334 2.13031 A14 2.02364 0.01049 0.00014 -0.00410 -0.00355 2.02008 A15 2.14258 -0.00389 -0.02664 0.01705 -0.00981 2.13278 A16 2.10048 0.00125 -0.00832 -0.00912 -0.01737 2.08311 A17 2.12403 0.00375 -0.01094 0.01708 0.00621 2.13025 A18 2.05251 -0.00476 0.01810 -0.00698 0.01119 2.06370 A19 2.02350 0.01052 0.00017 -0.00415 -0.00357 2.01993 A20 2.11713 -0.00662 0.02648 -0.01285 0.01342 2.13055 A21 2.14256 -0.00390 -0.02665 0.01700 -0.00986 2.13269 A22 2.10039 0.00126 -0.00835 -0.00910 -0.01738 2.08301 A23 2.12415 0.00374 -0.01092 0.01705 0.00620 2.13035 A24 2.05249 -0.00476 0.01811 -0.00699 0.01119 2.06368 D1 3.09968 0.00010 0.00140 -0.01811 -0.01691 3.08277 D2 0.00331 0.00134 0.00066 0.00722 0.00786 0.01117 D3 -0.01054 0.00042 0.00114 -0.00251 -0.00143 -0.01198 D4 -3.10691 0.00165 0.00041 0.02282 0.02333 -3.08358 D5 0.00036 -0.00001 0.00000 0.00001 0.00001 0.00036 D6 -3.10921 0.00009 -0.00010 0.01545 0.01530 -3.09390 D7 3.11017 -0.00010 0.00009 -0.01530 -0.01518 3.09499 D8 0.00061 0.00000 -0.00001 0.00013 0.00012 0.00073 D9 -0.00327 -0.00131 -0.00067 -0.00681 -0.00746 -0.01072 D10 3.13880 -0.00024 -0.00036 -0.00246 -0.00276 3.13604 D11 -3.10013 -0.00042 -0.00139 0.01755 0.01601 -3.08413 D12 0.04193 0.00065 -0.00108 0.02190 0.02071 0.06264 D13 -3.10285 -0.00004 -0.00159 0.01785 0.01646 -3.08640 D14 0.00712 -0.00037 -0.00132 0.00213 0.00087 0.00799 D15 -0.00391 -0.00133 -0.00066 -0.00731 -0.00796 -0.01186 D16 3.10606 -0.00166 -0.00040 -0.02304 -0.02354 3.08252 D17 -3.13904 0.00025 0.00031 0.00278 0.00302 -3.13602 D18 0.00364 0.00131 0.00066 0.00706 0.00769 0.01133 D19 -0.03963 -0.00070 0.00121 -0.02146 -0.02014 -0.05977 D20 3.10305 0.00036 0.00157 -0.01719 -0.01547 3.08758 D21 1.98888 0.01691 -0.01043 0.29211 0.28170 2.27058 D22 -1.27462 0.01897 -0.01853 0.30122 0.28270 -0.99191 D23 -1.15388 0.01578 -0.01077 0.28753 0.27674 -0.87714 D24 1.86581 0.01784 -0.01887 0.29663 0.27774 2.14355 D25 -0.00011 -0.00001 0.00001 -0.00015 -0.00014 -0.00025 D26 3.14100 -0.00109 -0.00026 -0.00457 -0.00484 3.13616 D27 -3.14060 0.00107 0.00029 0.00422 0.00452 -3.13608 D28 0.00052 -0.00002 0.00002 -0.00020 -0.00018 0.00034 D29 -1.98797 -0.01693 0.01047 -0.29261 -0.28216 -2.27013 D30 1.27559 -0.01898 0.01857 -0.30161 -0.28305 0.99254 D31 1.15412 -0.01579 0.01078 -0.28796 -0.27716 0.87697 D32 -1.86549 -0.01784 0.01888 -0.29695 -0.27805 -2.14354 Item Value Threshold Converged? Maximum Force 0.073425 0.000450 NO RMS Force 0.014425 0.000300 NO Maximum Displacement 0.457809 0.001800 NO RMS Displacement 0.116318 0.001200 NO Predicted change in Energy=-3.696125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848712 1.202912 -0.079932 2 6 0 0.478227 1.193793 -0.052298 3 6 0 -0.921255 3.618367 -0.053445 4 6 0 -1.577045 2.464744 -0.080312 5 1 0 -1.395519 0.259227 -0.058063 6 1 0 1.008622 0.236432 0.003669 7 1 0 -1.485045 4.556668 -0.001501 8 1 0 -2.667693 2.463210 -0.058038 9 6 0 0.562502 3.728455 -0.006950 10 6 0 1.191748 4.922370 0.025705 11 1 0 1.961280 5.101582 0.779877 12 1 0 1.038509 5.676387 -0.742001 13 6 0 1.315767 2.423681 -0.006511 14 6 0 2.664329 2.371726 0.026949 15 1 0 3.203763 2.949012 0.781194 16 1 0 3.241265 1.861799 -0.740195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327258 0.000000 3 C 2.416690 2.799484 0.000000 4 C 1.456945 2.416660 1.327264 0.000000 5 H 1.090879 2.093889 3.392458 2.213086 0.000000 6 H 2.095414 1.095898 3.894249 3.414396 2.405041 7 H 3.414492 3.894349 1.095886 2.095429 4.298746 8 H 2.213034 3.392383 2.093909 1.090876 2.544792 9 C 2.893997 2.536468 1.488561 2.485962 3.983967 10 C 4.243701 3.797035 2.484244 3.703698 5.333466 11 H 4.882105 4.261780 3.347142 4.495840 5.951356 12 H 4.900196 4.569820 2.924078 4.194473 5.978117 13 C 2.486088 1.488688 2.536483 2.894044 3.469667 14 C 3.703917 2.484521 3.796971 4.243749 4.577362 15 H 4.495882 3.347245 4.261506 4.881888 5.393764 16 H 4.194995 2.924690 4.569872 4.900520 4.953110 6 7 8 9 10 6 H 0.000000 7 H 4.988271 0.000000 8 H 4.298562 2.405082 0.000000 9 C 3.520421 2.208714 3.469526 0.000000 10 C 4.689567 2.701796 4.577091 1.349982 0.000000 11 H 5.017942 3.575562 5.393561 2.112145 1.092278 12 H 5.490904 2.858398 4.952600 2.135726 1.086921 13 C 2.208733 3.520541 3.983989 1.506600 2.501972 14 C 2.702108 4.689573 5.333483 2.501908 2.945213 15 H 3.575092 5.018176 5.950992 2.864431 2.917723 16 H 2.860043 5.490537 5.978529 3.346315 3.762208 11 12 13 14 15 11 H 0.000000 12 H 1.870299 0.000000 13 C 2.864655 3.346329 0.000000 14 C 2.917755 3.762361 1.349977 0.000000 15 H 2.485421 3.800924 2.112104 1.092307 0.000000 16 H 3.800680 4.404908 2.135777 1.086917 1.870311 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856971 -0.728459 0.004352 2 6 0 -0.712039 -1.399767 -0.005143 3 6 0 -0.711909 1.399717 -0.004976 4 6 0 -1.856891 0.728486 0.004655 5 1 0 -2.801144 -1.272380 0.056346 6 1 0 -0.729523 -2.494091 0.050900 7 1 0 -0.729387 2.494179 0.048072 8 1 0 -2.801008 1.272411 0.057564 9 6 0 0.628939 0.753239 -0.001890 10 6 0 1.771265 1.472632 -0.005623 11 1 0 2.551171 1.242761 0.723745 12 1 0 1.990723 2.202627 -0.780441 13 6 0 0.628984 -0.753361 -0.002163 14 6 0 1.771415 -1.472581 -0.005770 15 1 0 2.551068 -1.242660 0.723896 16 1 0 1.991338 -2.202282 -0.780728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2310472 2.2974378 1.3592997 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 186.1711183081 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000007 -0.002755 0.000003 Ang= 0.32 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) = 0.151332103792 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0061 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 -0.026902327 0.001770113 0.000124423 2 6 0.040197283 0.008253671 -0.012887203 3 6 0.027183542 0.030644928 -0.013109788 4 6 -0.011933515 -0.024187159 0.000144544 5 1 -0.004796900 0.002589430 0.000046415 6 1 0.003698340 0.003672934 -0.000943634 7 1 0.005027726 0.001359792 -0.000797373 8 1 -0.000159805 -0.005443469 0.000008349 9 6 -0.015092308 -0.019647216 0.014724534 10 6 0.005219869 -0.000200826 -0.001753043 11 1 0.007546072 -0.001490258 -0.015760497 12 1 -0.010392320 0.006136586 0.016482096 13 6 -0.024619966 -0.003280315 0.014765568 14 6 0.002431682 0.004618687 -0.001760843 15 1 0.002488823 0.007270875 -0.015773614 16 1 0.000103805 -0.012067775 0.016490066 ------------------------------------------------------------------- Cartesian Forces: Max 0.040197283 RMS 0.013264941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029288765 RMS 0.008506955 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.09D-02 DEPred=-3.70D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-01 DXNew= 1.5491D+00 2.4206D+00 Trust test= 1.11D+00 RLast= 8.07D-01 DXMaxT set to 1.55D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.02066 0.02153 0.02155 0.02160 Eigenvalues --- 0.02162 0.02163 0.02187 0.02438 0.02468 Eigenvalues --- 0.03069 0.03113 0.03199 0.10668 0.15647 Eigenvalues --- 0.15964 0.15984 0.16000 0.16000 0.16010 Eigenvalues --- 0.16354 0.17010 0.22002 0.22056 0.24430 Eigenvalues --- 0.24999 0.25139 0.33671 0.33714 0.33726 Eigenvalues --- 0.33872 0.33875 0.33875 0.33973 0.36371 Eigenvalues --- 0.42273 0.44953 0.46465 0.52204 0.60481 Eigenvalues --- 0.66747 0.72562 RFO step: Lambda=-2.21330599D-02 EMin= 1.66685151D-03 Quartic linear search produced a step of 1.40718. Iteration 1 RMS(Cart)= 0.08332942 RMS(Int)= 0.11271976 Iteration 2 RMS(Cart)= 0.08231685 RMS(Int)= 0.04725555 Iteration 3 RMS(Cart)= 0.05788753 RMS(Int)= 0.00412063 Iteration 4 RMS(Cart)= 0.00425213 RMS(Int)= 0.00022334 Iteration 5 RMS(Cart)= 0.00001930 RMS(Int)= 0.00022277 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50815 0.02929 0.05513 -0.04968 0.00545 2.51360 R2 2.75323 -0.00482 0.08272 -0.04086 0.04186 2.79509 R3 2.06146 0.00017 0.00759 -0.01381 -0.00622 2.05524 R4 2.07095 -0.00147 0.01392 -0.01507 -0.00115 2.06979 R5 2.81321 -0.01780 0.07545 -0.05508 0.02037 2.83359 R6 2.50816 0.02928 0.05516 -0.04971 0.00545 2.51361 R7 2.07092 -0.00146 0.01390 -0.01507 -0.00117 2.06976 R8 2.81297 -0.01771 0.07549 -0.05501 0.02048 2.83345 R9 2.06146 0.00017 0.00759 -0.01382 -0.00622 2.05524 R10 2.55110 0.00501 -0.04568 0.00420 -0.04148 2.50962 R11 2.84706 -0.00999 0.07294 -0.03589 0.03705 2.88411 R12 2.06411 -0.00581 -0.00721 -0.00937 -0.01658 2.04753 R13 2.05398 -0.00592 -0.01214 -0.01038 -0.02252 2.03146 R14 2.55109 0.00500 -0.04571 0.00416 -0.04155 2.50954 R15 2.06416 -0.00582 -0.00721 -0.00938 -0.01659 2.04757 R16 2.05398 -0.00592 -0.01216 -0.01037 -0.02253 2.03144 A1 2.10104 -0.00336 -0.00584 0.00674 0.00090 2.10193 A2 2.08837 0.00728 0.01522 0.01870 0.03385 2.12222 A3 2.09283 -0.00392 -0.01011 -0.02435 -0.03454 2.05829 A4 2.08395 0.00700 0.01373 0.02359 0.03718 2.12113 A5 2.16209 -0.00368 0.01081 -0.01101 -0.00027 2.16182 A6 2.03516 -0.00333 -0.02614 -0.01065 -0.03691 1.99825 A7 2.08399 0.00700 0.01375 0.02349 0.03709 2.12108 A8 2.16206 -0.00368 0.01078 -0.01099 -0.00027 2.16179 A9 2.03532 -0.00333 -0.02604 -0.01072 -0.03687 1.99846 A10 2.10107 -0.00337 -0.00587 0.00673 0.00085 2.10192 A11 2.09275 -0.00390 -0.01013 -0.02433 -0.03453 2.05822 A12 2.08840 0.00729 0.01526 0.01869 0.03387 2.12227 A13 2.13031 -0.00697 0.01878 -0.01775 0.00098 2.13129 A14 2.02008 0.00702 -0.00500 0.00426 -0.00073 2.01936 A15 2.13278 -0.00006 -0.01380 0.01345 -0.00040 2.13238 A16 2.08311 0.00417 -0.02445 0.02901 0.00385 2.08695 A17 2.13025 0.00312 0.00874 0.00588 0.01391 2.14415 A18 2.06370 -0.00693 0.01575 -0.02773 -0.01269 2.05101 A19 2.01993 0.00705 -0.00502 0.00431 -0.00070 2.01923 A20 2.13055 -0.00700 0.01888 -0.01783 0.00100 2.13155 A21 2.13269 -0.00005 -0.01388 0.01349 -0.00045 2.13224 A22 2.08301 0.00418 -0.02445 0.02901 0.00385 2.08685 A23 2.13035 0.00311 0.00873 0.00588 0.01390 2.14425 A24 2.06368 -0.00692 0.01575 -0.02772 -0.01268 2.05100 D1 3.08277 0.00048 -0.02379 0.03114 0.00711 3.08988 D2 0.01117 0.00068 0.01106 -0.00262 0.00844 0.01960 D3 -0.01198 0.00028 -0.00202 0.00493 0.00276 -0.00921 D4 -3.08358 0.00048 0.03283 -0.02882 0.00409 -3.07949 D5 0.00036 -0.00001 0.00001 -0.00010 -0.00009 0.00027 D6 -3.09390 -0.00050 0.02154 -0.02740 -0.00580 -3.09971 D7 3.09499 0.00049 -0.02136 0.02733 0.00590 3.10089 D8 0.00073 0.00000 0.00016 0.00003 0.00019 0.00092 D9 -0.01072 -0.00070 -0.01050 0.00269 -0.00780 -0.01853 D10 3.13604 0.00010 -0.00388 0.00957 0.00579 -3.14135 D11 -3.08413 -0.00089 0.02252 -0.03147 -0.00921 -3.09333 D12 0.06264 -0.00009 0.02914 -0.02458 0.00439 0.06703 D13 -3.08640 -0.00041 0.02316 -0.02978 -0.00637 -3.09277 D14 0.00799 -0.00022 0.00122 -0.00371 -0.00233 0.00566 D15 -0.01186 -0.00067 -0.01119 0.00265 -0.00854 -0.02041 D16 3.08252 -0.00048 -0.03313 0.02872 -0.00450 3.07802 D17 -3.13602 -0.00009 0.00425 -0.00920 -0.00504 -3.14106 D18 0.01133 0.00071 0.01083 -0.00240 0.00842 0.01976 D19 -0.05977 0.00003 -0.02834 0.02362 -0.00455 -0.06432 D20 3.08758 0.00082 -0.02176 0.03042 0.00892 3.09650 D21 2.27058 0.01415 0.39641 0.11059 0.50702 2.77760 D22 -0.99191 0.01725 0.39781 0.17899 0.57685 -0.41506 D23 -0.87714 0.01332 0.38942 0.10331 0.49268 -0.38446 D24 2.14355 0.01642 0.39083 0.17171 0.56251 2.70606 D25 -0.00025 -0.00001 -0.00020 -0.00022 -0.00041 -0.00067 D26 3.13616 -0.00084 -0.00681 -0.00721 -0.01401 3.12215 D27 -3.13608 0.00081 0.00636 0.00670 0.01306 -3.12302 D28 0.00034 -0.00002 -0.00025 -0.00029 -0.00054 -0.00020 D29 -2.27013 -0.01416 -0.39705 -0.11051 -0.50758 -2.77771 D30 0.99254 -0.01726 -0.39830 -0.17902 -0.57738 0.41516 D31 0.87697 -0.01332 -0.39001 -0.10314 -0.49310 0.38386 D32 -2.14354 -0.01642 -0.39127 -0.17166 -0.56290 -2.70645 Item Value Threshold Converged? Maximum Force 0.029289 0.000450 NO RMS Force 0.008507 0.000300 NO Maximum Displacement 0.785691 0.001800 NO RMS Displacement 0.216827 0.001200 NO Predicted change in Energy=-5.384026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841659 1.194180 -0.111777 2 6 0 0.487675 1.183609 -0.066662 3 6 0 -0.925344 3.631627 -0.068444 4 6 0 -1.581082 2.475188 -0.112546 5 1 0 -1.419188 0.272605 -0.109659 6 1 0 1.051690 0.246018 -0.017031 7 1 0 -1.455205 4.589103 -0.022647 8 1 0 -2.667955 2.435961 -0.110077 9 6 0 0.567882 3.742877 0.009639 10 6 0 1.187065 4.916945 0.052604 11 1 0 2.196819 4.975077 0.441189 12 1 0 0.747858 5.822050 -0.326231 13 6 0 1.330938 2.421115 0.010120 14 6 0 2.657258 2.370417 0.053306 15 1 0 3.212323 3.216403 0.440925 16 1 0 3.221666 1.537188 -0.324559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330141 0.000000 3 C 2.439268 2.826555 0.000000 4 C 1.479097 2.439269 1.330146 0.000000 5 H 1.087586 2.113741 3.395380 2.208526 0.000000 6 H 2.119613 1.095287 3.920925 3.451059 2.472756 7 H 3.451070 3.920983 1.095268 2.119567 4.317525 8 H 2.208479 3.395331 2.113775 1.087584 2.497904 9 C 2.915031 2.561661 1.499399 2.498001 4.000683 10 C 4.242843 3.800153 2.475674 3.694873 5.328111 11 H 4.881936 4.189787 3.436929 4.563837 5.957531 12 H 4.897932 4.652978 2.768396 4.083027 5.961487 13 C 2.498081 1.499470 2.561702 2.915104 3.491938 14 C 3.695025 2.475883 3.800067 4.242878 4.587459 15 H 4.563949 3.437092 4.189528 4.881850 5.515431 16 H 4.083325 2.768797 4.652952 4.898079 4.814860 6 7 8 9 10 6 H 0.000000 7 H 5.014673 0.000000 8 H 4.317438 2.472737 0.000000 9 C 3.530270 2.193176 3.491848 0.000000 10 C 4.673407 2.663593 4.587256 1.328031 0.000000 11 H 4.887258 3.701540 5.515164 2.087579 1.083504 12 H 5.592858 2.542795 4.814572 2.113802 1.075004 13 C 2.193118 3.530416 4.000727 1.526207 2.500334 14 C 2.663807 4.673402 5.328122 2.500209 2.940455 15 H 3.701519 4.887230 5.957379 2.730613 2.672883 16 H 2.543716 5.592715 5.961664 3.466890 3.962905 11 12 13 14 15 11 H 0.000000 12 H 1.845477 0.000000 13 C 2.730987 3.466911 0.000000 14 C 2.673333 3.962781 1.327991 0.000000 15 H 2.030808 3.667630 2.087507 1.083530 0.000000 16 H 3.668210 4.947704 2.113810 1.074993 1.845486 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858208 -0.739501 0.002333 2 6 0 -0.711395 -1.413291 -0.007768 3 6 0 -0.711246 1.413264 -0.008186 4 6 0 -1.858134 0.739596 0.002278 5 1 0 -2.817936 -1.248889 0.050185 6 1 0 -0.689362 -2.507300 0.040333 7 1 0 -0.689237 2.507372 0.037141 8 1 0 -2.817800 1.249015 0.050973 9 6 0 0.639757 0.763021 0.004948 10 6 0 1.763771 1.470233 -0.005542 11 1 0 2.684880 1.015553 0.339140 12 1 0 1.817726 2.473867 -0.386909 13 6 0 0.639759 -0.763186 0.004688 14 6 0 1.763833 -1.470222 -0.006270 15 1 0 2.685029 -1.015255 0.337882 16 1 0 1.817869 -2.473837 -0.387645 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2048753 2.3165682 1.3485393 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 186.2281117522 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000003 -0.002696 0.000009 Ang= 0.31 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) = 0.103428190519 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0042 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 -0.021037017 0.012541701 0.000375771 2 6 0.031839249 0.010400813 -0.001769205 3 6 0.024887151 0.022341188 -0.001929410 4 6 0.000339343 -0.024501867 0.000429012 5 1 -0.002268408 0.000875516 -0.000964007 6 1 -0.000581680 0.001732081 -0.001519536 7 1 0.001212829 -0.001367632 -0.001404914 8 1 -0.000377688 -0.002396316 -0.001012410 9 6 -0.018695148 -0.041475466 0.003310952 10 6 0.007549932 0.007015554 -0.000546957 11 1 0.002943282 0.005956377 -0.007493652 12 1 -0.000916478 0.005080799 0.008604483 13 6 -0.045354629 0.004542875 0.003371950 14 6 0.009885699 0.003030781 -0.000564861 15 1 0.006633953 -0.000447445 -0.007491340 16 1 0.003939608 -0.003328960 0.008604123 ------------------------------------------------------------------- Cartesian Forces: Max 0.045354629 RMS 0.013116505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020479800 RMS 0.006928716 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.79D-02 DEPred=-5.38D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.52D+00 DXNew= 2.6052D+00 4.5706D+00 Trust test= 8.90D-01 RLast= 1.52D+00 DXMaxT set to 2.61D+00 ITU= 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.01715 0.02153 0.02155 0.02159 Eigenvalues --- 0.02161 0.02163 0.02204 0.02445 0.02469 Eigenvalues --- 0.02819 0.03069 0.03076 0.05599 0.12224 Eigenvalues --- 0.15966 0.15986 0.16000 0.16000 0.16014 Eigenvalues --- 0.16153 0.16820 0.21285 0.22001 0.24193 Eigenvalues --- 0.24425 0.24993 0.33642 0.33714 0.33726 Eigenvalues --- 0.33875 0.33875 0.33877 0.33961 0.36109 Eigenvalues --- 0.42349 0.44946 0.46464 0.52075 0.60481 Eigenvalues --- 0.68346 0.73189 RFO step: Lambda=-2.61058627D-02 EMin= 9.02085458D-03 Quartic linear search produced a step of 0.54433. Iteration 1 RMS(Cart)= 0.11630512 RMS(Int)= 0.03563893 Iteration 2 RMS(Cart)= 0.03497389 RMS(Int)= 0.00271359 Iteration 3 RMS(Cart)= 0.00251412 RMS(Int)= 0.00152123 Iteration 4 RMS(Cart)= 0.00000659 RMS(Int)= 0.00152122 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51360 0.01570 0.00297 0.26033 0.26296 2.77657 R2 2.79509 -0.01524 0.02279 -0.08149 -0.05940 2.73568 R3 2.05524 0.00046 -0.00339 0.00678 0.00339 2.05863 R4 2.06979 -0.00185 -0.00063 -0.01150 -0.01213 2.05766 R5 2.83359 -0.01875 0.01109 -0.16761 -0.15616 2.67743 R6 2.51361 0.01570 0.00297 0.26033 0.26294 2.77655 R7 2.06976 -0.00184 -0.00064 -0.01143 -0.01206 2.05769 R8 2.83345 -0.01871 0.01115 -0.16708 -0.15561 2.67784 R9 2.05524 0.00046 -0.00339 0.00680 0.00341 2.05865 R10 2.50962 0.02044 -0.02258 0.09934 0.07676 2.58638 R11 2.88411 -0.01865 0.02017 -0.08196 -0.06110 2.82302 R12 2.04753 0.00038 -0.00902 -0.04176 -0.05078 1.99675 R13 2.03146 0.00162 -0.01226 -0.03336 -0.04562 1.98585 R14 2.50954 0.02048 -0.02262 0.09940 0.07678 2.58632 R15 2.04757 0.00037 -0.00903 -0.04185 -0.05088 1.99669 R16 2.03144 0.00162 -0.01227 -0.03336 -0.04563 1.98582 A1 2.10193 -0.00190 0.00049 -0.01786 -0.01861 2.08332 A2 2.12222 0.00343 0.01842 0.07705 0.09517 2.21738 A3 2.05829 -0.00151 -0.01880 -0.05699 -0.07602 1.98226 A4 2.12113 0.00208 0.02024 0.06600 0.08520 2.20633 A5 2.16182 -0.00345 -0.00014 -0.04708 -0.04751 2.11431 A6 1.99825 0.00142 -0.02009 -0.01463 -0.03573 1.96252 A7 2.12108 0.00209 0.02019 0.06588 0.08518 2.20626 A8 2.16179 -0.00345 -0.00015 -0.04707 -0.04745 2.11434 A9 1.99846 0.00141 -0.02007 -0.01492 -0.03587 1.96258 A10 2.10192 -0.00190 0.00046 -0.01793 -0.01873 2.08319 A11 2.05822 -0.00151 -0.01880 -0.05682 -0.07584 1.98238 A12 2.12227 0.00343 0.01844 0.07700 0.09514 2.21741 A13 2.13129 -0.00644 0.00053 -0.06988 -0.07018 2.06111 A14 2.01936 0.00534 -0.00040 0.06483 0.06588 2.08524 A15 2.13238 0.00110 -0.00022 0.00483 0.00376 2.13614 A16 2.08695 0.00699 0.00209 0.11103 0.10949 2.19644 A17 2.14415 0.00074 0.00757 0.03616 0.04010 2.18425 A18 2.05101 -0.00764 -0.00691 -0.14196 -0.15251 1.89850 A19 2.01923 0.00536 -0.00038 0.06510 0.06619 2.08542 A20 2.13155 -0.00648 0.00054 -0.07033 -0.07064 2.06091 A21 2.13224 0.00111 -0.00024 0.00500 0.00390 2.13614 A22 2.08685 0.00700 0.00209 0.11119 0.10965 2.19651 A23 2.14425 0.00073 0.00757 0.03601 0.03994 2.18419 A24 2.05100 -0.00765 -0.00690 -0.14195 -0.15250 1.89850 D1 3.08988 0.00081 0.00387 0.07682 0.08379 -3.10951 D2 0.01960 -0.00029 0.00459 0.00015 0.00547 0.02507 D3 -0.00921 0.00013 0.00150 0.01607 0.01739 0.00817 D4 -3.07949 -0.00097 0.00223 -0.06061 -0.06094 -3.14043 D5 0.00027 0.00000 -0.00005 -0.00037 -0.00039 -0.00012 D6 -3.09971 -0.00078 -0.00316 -0.06244 -0.06234 3.12114 D7 3.10089 0.00077 0.00321 0.06138 0.06140 -3.12089 D8 0.00092 -0.00001 0.00010 -0.00069 -0.00055 0.00037 D9 -0.01853 0.00021 -0.00425 -0.00092 -0.00621 -0.02474 D10 -3.14135 0.00029 0.00315 0.01259 0.01450 -3.12685 D11 -3.09333 -0.00086 -0.00501 -0.07586 -0.07910 3.11075 D12 0.06703 -0.00078 0.00239 -0.06236 -0.05839 0.00864 D13 -3.09277 -0.00075 -0.00347 -0.07112 -0.07753 3.11289 D14 0.00566 -0.00007 -0.00127 -0.01008 -0.01101 -0.00535 D15 -0.02041 0.00030 -0.00465 0.00058 -0.00482 -0.02522 D16 3.07802 0.00097 -0.00245 0.06162 0.06170 3.13972 D17 -3.14106 -0.00028 -0.00275 -0.01260 -0.01415 3.12797 D18 0.01976 -0.00021 0.00459 0.00027 0.00586 0.02562 D19 -0.06432 0.00074 -0.00248 0.05761 0.05373 -0.01059 D20 3.09650 0.00081 0.00486 0.07048 0.07374 -3.11294 D21 2.77760 0.00610 0.27599 -0.08193 0.19372 2.97132 D22 -0.41506 0.00786 0.31400 0.03829 0.35168 -0.06338 D23 -0.38446 0.00606 0.26818 -0.09506 0.17374 -0.21073 D24 2.70606 0.00783 0.30619 0.02516 0.33169 3.03775 D25 -0.00067 -0.00001 -0.00022 0.00022 0.00004 -0.00063 D26 3.12215 -0.00017 -0.00763 -0.01418 -0.02243 3.09972 D27 -3.12302 0.00015 0.00711 0.01400 0.02180 -3.10122 D28 -0.00020 -0.00001 -0.00029 -0.00040 -0.00068 -0.00088 D29 -2.77771 -0.00610 -0.27629 0.08247 -0.19348 -2.97119 D30 0.41516 -0.00787 -0.31429 -0.03793 -0.35159 0.06357 D31 0.38386 -0.00605 -0.26841 0.09628 -0.17276 0.21110 D32 -2.70645 -0.00782 -0.30641 -0.02412 -0.33088 -3.03732 Item Value Threshold Converged? Maximum Force 0.020480 0.000450 NO RMS Force 0.006929 0.000300 NO Maximum Displacement 0.522510 0.001800 NO RMS Displacement 0.142054 0.001200 NO Predicted change in Energy=-2.721597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909490 1.173153 -0.095420 2 6 0 0.559063 1.189137 -0.051533 3 6 0 -0.885185 3.690667 -0.054549 4 6 0 -1.633352 2.426846 -0.097009 5 1 0 -1.554992 0.297266 -0.149314 6 1 0 1.215869 0.320957 -0.073936 7 1 0 -1.308782 4.693543 -0.076349 8 1 0 -2.714616 2.305727 -0.151488 9 6 0 0.529940 3.702488 0.018435 10 6 0 1.164157 4.915162 0.038394 11 1 0 2.190148 5.073716 0.235057 12 1 0 0.688691 5.848083 -0.050524 13 6 0 1.276751 2.408680 0.019587 14 6 0 2.644025 2.351358 0.039662 15 1 0 3.294520 3.160702 0.235196 16 1 0 3.213995 1.472881 -0.048058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469296 0.000000 3 C 2.517963 2.888514 0.000000 4 C 1.447662 2.518070 1.469286 0.000000 5 H 1.089382 2.296567 3.460171 2.131662 0.000000 6 H 2.289945 1.088867 3.971114 3.543072 2.771987 7 H 3.543013 3.971187 1.088885 2.289910 4.403770 8 H 2.131748 3.460309 2.296579 1.089390 2.319191 9 C 2.912466 2.514494 1.417054 2.514045 3.996325 10 C 4.280251 3.775909 2.389106 3.746479 5.362272 11 H 4.993131 4.222857 3.384430 4.662117 6.081799 12 H 4.940766 4.660750 2.670496 4.135083 5.987941 13 C 2.513842 1.416834 2.514548 2.912494 3.536291 14 C 3.746183 2.388753 3.775969 4.280226 4.678327 15 H 4.661905 3.384081 4.223120 4.993278 5.644898 16 H 4.134635 2.670053 4.660675 4.940569 4.912795 6 7 8 9 10 6 H 0.000000 7 H 5.049097 0.000000 8 H 4.403866 2.771945 0.000000 9 C 3.451635 2.090950 3.536518 0.000000 10 C 4.595869 2.485500 4.678685 1.368652 0.000000 11 H 4.861421 3.533273 5.645165 2.164135 1.056632 12 H 5.552260 2.307278 4.913348 2.152565 1.050865 13 C 2.090703 3.451780 3.996358 1.493877 2.509080 14 C 2.484968 4.596083 5.362244 2.509056 2.960253 15 H 3.532776 4.861795 6.081959 2.825495 2.766822 16 H 2.306536 5.552385 5.987718 3.489946 4.007319 11 12 13 14 15 11 H 0.000000 12 H 1.713351 0.000000 13 C 2.825445 3.490018 0.000000 14 C 2.766842 4.007312 1.368623 0.000000 15 H 2.208905 3.754197 2.164121 1.056605 0.000000 16 H 3.754255 5.051689 2.152490 1.050849 1.713318 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912793 -0.723888 0.008538 2 6 0 -0.632268 -1.444254 -0.003958 3 6 0 -0.632524 1.444260 -0.005006 4 6 0 -1.912967 0.723774 0.007938 5 1 0 -2.911139 -1.159716 -0.002092 6 1 0 -0.498603 -2.524497 -0.032955 7 1 0 -0.499063 2.524599 -0.031923 8 1 0 -2.911377 1.159475 -0.002684 9 6 0 0.600964 0.746980 0.013692 10 6 0 1.756286 1.480152 -0.016300 11 1 0 2.731775 1.104409 0.137683 12 1 0 1.807000 2.525882 -0.106808 13 6 0 0.600937 -0.746897 0.013832 14 6 0 1.756181 -1.480102 -0.017035 15 1 0 2.731791 -1.104495 0.136324 16 1 0 1.806719 -2.525806 -0.107756 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1674296 2.3040394 1.3343404 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.6078067915 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000091 -0.000016 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) = 0.130966549023 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.093750004 0.013656986 0.002020199 2 6 -0.116440805 -0.025271920 -0.006542221 3 6 -0.079937872 -0.088162864 -0.006247123 4 6 0.058744534 0.074373490 0.002019090 5 1 0.014207217 -0.002944006 0.001087918 6 1 -0.014684969 -0.008187023 0.000011362 7 1 -0.014393901 -0.008635838 -0.000112226 8 1 0.004564694 0.013772606 0.001052736 9 6 0.045939204 0.011809766 0.000543698 10 6 -0.006813344 -0.026877621 0.007272988 11 1 0.013458848 -0.004567252 -0.002614289 12 1 -0.011586440 0.011034339 -0.001837287 13 6 0.033253311 0.034042184 0.000525482 14 6 -0.026619757 0.007572853 0.007264737 15 1 0.002786942 0.013948677 -0.002638317 16 1 0.003772333 -0.015564378 -0.001806746 ------------------------------------------------------------------- Cartesian Forces: Max 0.116440805 RMS 0.033692351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110272882 RMS 0.021083285 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 2.75D-02 DEPred=-2.72D-02 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.30D+00 ITU= -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72233. Iteration 1 RMS(Cart)= 0.09305658 RMS(Int)= 0.01460464 Iteration 2 RMS(Cart)= 0.01630653 RMS(Int)= 0.00052809 Iteration 3 RMS(Cart)= 0.00046212 RMS(Int)= 0.00028445 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00028445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77657 -0.11027 -0.18995 0.00000 -0.18988 2.58669 R2 2.73568 -0.00436 0.04291 0.00000 0.04305 2.77873 R3 2.05863 -0.00611 -0.00245 0.00000 -0.00245 2.05618 R4 2.05766 -0.00233 0.00876 0.00000 0.00876 2.06642 R5 2.67743 0.03361 0.11280 0.00000 0.11273 2.79016 R6 2.77655 -0.11027 -0.18993 0.00000 -0.18985 2.58669 R7 2.05769 -0.00235 0.00871 0.00000 0.00871 2.06641 R8 2.67784 0.03339 0.11240 0.00000 0.11234 2.79019 R9 2.05865 -0.00611 -0.00247 0.00000 -0.00247 2.05618 R10 2.58638 -0.02033 -0.05545 0.00000 -0.05545 2.53093 R11 2.82302 -0.01556 0.04413 0.00000 0.04399 2.86701 R12 1.99675 0.01190 0.03668 0.00000 0.03668 2.03343 R13 1.98585 0.01519 0.03295 0.00000 0.03295 2.01880 R14 2.58632 -0.02025 -0.05546 0.00000 -0.05546 2.53086 R15 1.99669 0.01191 0.03675 0.00000 0.03675 2.03345 R16 1.98582 0.01521 0.03296 0.00000 0.03296 2.01877 A1 2.08332 0.01343 0.01344 0.00000 0.01368 2.09700 A2 2.21738 -0.02029 -0.06874 0.00000 -0.06869 2.14869 A3 1.98226 0.00686 0.05491 0.00000 0.05498 2.03724 A4 2.20633 -0.01733 -0.06154 0.00000 -0.06136 2.14497 A5 2.11431 0.00044 0.03431 0.00000 0.03438 2.14870 A6 1.96252 0.01689 0.02581 0.00000 0.02603 1.98855 A7 2.20626 -0.01732 -0.06153 0.00000 -0.06137 2.14489 A8 2.11434 0.00047 0.03427 0.00000 0.03433 2.14867 A9 1.96258 0.01685 0.02591 0.00000 0.02610 1.98868 A10 2.08319 0.01347 0.01353 0.00000 0.01378 2.09697 A11 1.98238 0.00684 0.05478 0.00000 0.05484 2.03722 A12 2.21741 -0.02030 -0.06872 0.00000 -0.06867 2.14873 A13 2.06111 0.01475 0.05069 0.00000 0.05086 2.11197 A14 2.08524 -0.01388 -0.04759 0.00000 -0.04788 2.03735 A15 2.13614 -0.00085 -0.00272 0.00000 -0.00255 2.13359 A16 2.19644 -0.00429 -0.07909 0.00000 -0.07846 2.11798 A17 2.18425 -0.00303 -0.02897 0.00000 -0.02834 2.15591 A18 1.89850 0.00760 0.11016 0.00000 0.11078 2.00928 A19 2.08542 -0.01392 -0.04781 0.00000 -0.04811 2.03731 A20 2.06091 0.01481 0.05102 0.00000 0.05119 2.11211 A21 2.13614 -0.00087 -0.00281 0.00000 -0.00264 2.13350 A22 2.19651 -0.00430 -0.07920 0.00000 -0.07858 2.11793 A23 2.18419 -0.00302 -0.02885 0.00000 -0.02823 2.15596 A24 1.89850 0.00760 0.11016 0.00000 0.11078 2.00928 D1 -3.10951 -0.00060 -0.06053 0.00000 -0.06117 3.11250 D2 0.02507 0.00004 -0.00395 0.00000 -0.00409 0.02099 D3 0.00817 0.00014 -0.01256 0.00000 -0.01253 -0.00435 D4 -3.14043 0.00078 0.04402 0.00000 0.04456 -3.09587 D5 -0.00012 0.00000 0.00028 0.00000 0.00028 0.00016 D6 3.12114 0.00024 0.04503 0.00000 0.04440 -3.11764 D7 -3.12089 -0.00026 -0.04435 0.00000 -0.04374 3.11856 D8 0.00037 -0.00002 0.00039 0.00000 0.00039 0.00076 D9 -0.02474 0.00035 0.00448 0.00000 0.00469 -0.02005 D10 -3.12685 -0.00026 -0.01048 0.00000 -0.01024 -3.13709 D11 3.11075 0.00078 0.05714 0.00000 0.05679 -3.11564 D12 0.00864 0.00018 0.04218 0.00000 0.04186 0.05050 D13 3.11289 0.00050 0.05600 0.00000 0.05661 -3.11368 D14 -0.00535 -0.00021 0.00795 0.00000 0.00789 0.00254 D15 -0.02522 -0.00004 0.00348 0.00000 0.00362 -0.02160 D16 3.13972 -0.00075 -0.04457 0.00000 -0.04510 3.09462 D17 3.12797 0.00026 0.01022 0.00000 0.00999 3.13796 D18 0.02562 -0.00035 -0.00423 0.00000 -0.00443 0.02119 D19 -0.01059 -0.00015 -0.03881 0.00000 -0.03853 -0.04912 D20 -3.11294 -0.00076 -0.05326 0.00000 -0.05295 3.11729 D21 2.97132 0.00413 -0.13993 0.00000 -0.13984 2.83149 D22 -0.06338 0.00001 -0.25403 0.00000 -0.25394 -0.31732 D23 -0.21073 0.00446 -0.12549 0.00000 -0.12559 -0.33631 D24 3.03775 0.00034 -0.23959 0.00000 -0.23969 2.79806 D25 -0.00063 0.00001 -0.00003 0.00000 -0.00004 -0.00066 D26 3.09972 0.00099 0.01620 0.00000 0.01633 3.11605 D27 -3.10122 -0.00097 -0.01574 0.00000 -0.01589 -3.11711 D28 -0.00088 0.00001 0.00049 0.00000 0.00049 -0.00039 D29 -2.97119 -0.00414 0.13975 0.00000 0.13965 -2.83153 D30 0.06357 -0.00002 0.25397 0.00000 0.25387 0.31744 D31 0.21110 -0.00446 0.12479 0.00000 0.12488 0.33599 D32 -3.03732 -0.00034 0.23900 0.00000 0.23910 -2.79822 Item Value Threshold Converged? Maximum Force 0.110273 0.000450 NO RMS Force 0.021083 0.000300 NO Maximum Displacement 0.376458 0.001800 NO RMS Displacement 0.101996 0.001200 NO Predicted change in Energy=-1.649010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860064 1.188550 -0.107587 2 6 0 0.507997 1.184493 -0.062312 3 6 0 -0.914508 3.648787 -0.064444 4 6 0 -1.595201 2.462037 -0.108593 5 1 0 -1.457007 0.278938 -0.121506 6 1 0 1.098553 0.264640 -0.032888 7 1 0 -1.415770 4.620254 -0.037603 8 1 0 -2.681427 2.399975 -0.122446 9 6 0 0.557654 3.731802 0.012405 10 6 0 1.180871 4.916701 0.049388 11 1 0 2.200080 5.003004 0.383505 12 1 0 0.722196 5.834171 -0.249165 13 6 0 1.316162 2.417865 0.013076 14 6 0 2.653882 2.365152 0.050247 15 1 0 3.238178 3.205113 0.383344 16 1 0 3.219147 1.508882 -0.247271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368816 0.000000 3 C 2.461217 2.845395 0.000000 4 C 1.470441 2.461240 1.368819 0.000000 5 H 1.088085 2.164434 3.413714 2.187507 0.000000 6 H 2.166881 1.093505 3.937749 3.477154 2.557136 7 H 3.477111 3.937759 1.093495 2.166826 4.342323 8 H 2.187495 3.413713 2.164462 1.088085 2.449082 9 C 2.914182 2.548889 1.476503 2.502345 3.999883 10 C 4.253136 3.794024 2.451771 3.709031 5.338207 11 H 4.914846 4.200349 3.425671 4.593782 5.995509 12 H 4.909724 4.658359 2.736572 4.094066 5.968739 13 C 2.502346 1.476490 2.548935 2.914239 3.504795 14 C 3.709059 2.451825 3.793979 4.253154 4.613154 15 H 4.593814 3.425698 4.200258 4.914847 5.555370 16 H 4.094153 2.736746 4.658297 4.909754 4.836838 6 7 8 9 10 6 H 0.000000 7 H 5.029237 0.000000 8 H 4.342341 2.557093 0.000000 9 C 3.509393 2.164775 3.504796 0.000000 10 C 4.653517 2.614956 4.613110 1.339310 0.000000 11 H 4.882504 3.660355 5.555254 2.109794 1.076043 12 H 5.586421 2.467642 4.836777 2.124958 1.068302 13 C 2.164681 3.509493 3.999925 1.517157 2.502759 14 C 2.614978 4.653522 5.338216 2.502665 2.946211 15 H 3.660277 4.882526 5.995481 2.756847 2.696956 16 H 2.467999 5.586328 5.968786 3.477406 3.981935 11 12 13 14 15 11 H 0.000000 12 H 1.809765 0.000000 13 C 2.757077 3.477458 0.000000 14 C 2.697269 3.981853 1.339274 0.000000 15 H 2.076068 3.693532 2.109740 1.076054 0.000000 16 H 3.693950 4.994286 2.124943 1.068289 1.809762 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873116 -0.735199 0.004222 2 6 0 -0.689529 -1.422705 -0.006541 3 6 0 -0.689488 1.422690 -0.007138 4 6 0 -1.873108 0.735242 0.004011 5 1 0 -2.844455 -1.224520 0.035747 6 1 0 -0.636661 -2.514612 0.019835 7 1 0 -0.636686 2.514624 0.017839 8 1 0 -2.844428 1.224562 0.036130 9 6 0 0.629126 0.758531 0.007364 10 6 0 1.761764 1.473116 -0.008542 11 1 0 2.702275 1.038121 0.281436 12 1 0 1.809140 2.497170 -0.309101 13 6 0 0.629119 -0.758626 0.007215 14 6 0 1.761777 -1.473096 -0.009278 15 1 0 2.702400 -1.037947 0.280145 16 1 0 1.809147 -2.497116 -0.309910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1923131 2.3143415 1.3442367 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 186.0141919260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000112 -0.000004 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.977497611121E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0039 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 0.022533782 0.011555575 0.001370730 2 6 -0.020248534 0.002623504 -0.003531433 3 6 -0.007853401 -0.018861757 -0.003546107 4 6 0.021285560 0.013728755 0.001398632 5 1 0.002850265 0.000365205 -0.000403621 6 1 -0.005090391 -0.000276871 -0.001035417 7 1 -0.002776154 -0.004265209 -0.000990573 8 1 0.001743567 0.002288818 -0.000444685 9 6 -0.001446219 -0.024889541 0.002580449 10 6 0.002330368 -0.003255559 0.001656213 11 1 0.005037538 0.002884105 -0.005679382 12 1 -0.003155159 0.006108558 0.005019940 13 6 -0.022332403 0.011219944 0.002620750 14 6 -0.001613584 0.003651693 0.001641277 15 1 0.005020258 0.002910298 -0.005682865 16 1 0.003714507 -0.005787518 0.005026092 ------------------------------------------------------------------- Cartesian Forces: Max 0.024889541 RMS 0.008887000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031178877 RMS 0.006634624 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 ITU= 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.02087 0.02153 0.02155 0.02156 Eigenvalues --- 0.02159 0.02159 0.02212 0.02442 0.02464 Eigenvalues --- 0.03069 0.03069 0.03283 0.10708 0.15983 Eigenvalues --- 0.15995 0.16000 0.16000 0.16023 0.16077 Eigenvalues --- 0.16426 0.20646 0.21999 0.23196 0.24433 Eigenvalues --- 0.24988 0.31118 0.33714 0.33726 0.33803 Eigenvalues --- 0.33875 0.33875 0.33918 0.34026 0.41475 Eigenvalues --- 0.42381 0.45882 0.46464 0.51950 0.60481 Eigenvalues --- 0.71220 0.82113 RFO step: Lambda=-1.72475693D-02 EMin= 5.37562648D-03 Quartic linear search produced a step of -0.00328. Iteration 1 RMS(Cart)= 0.08271168 RMS(Int)= 0.02428826 Iteration 2 RMS(Cart)= 0.02879053 RMS(Int)= 0.00099428 Iteration 3 RMS(Cart)= 0.00105938 RMS(Int)= 0.00003374 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00003372 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58669 -0.03118 -0.00024 -0.05351 -0.05373 2.53295 R2 2.77873 -0.01157 0.00005 0.00044 0.00053 2.77926 R3 2.05618 -0.00186 0.00000 -0.00211 -0.00212 2.05407 R4 2.06642 -0.00254 0.00001 -0.00408 -0.00407 2.06236 R5 2.79016 -0.00656 0.00014 0.01065 0.01078 2.80094 R6 2.58669 -0.03118 -0.00024 -0.05350 -0.05372 2.53297 R7 2.06641 -0.00254 0.00001 -0.00406 -0.00405 2.06236 R8 2.79019 -0.00657 0.00014 0.01064 0.01076 2.80095 R9 2.05618 -0.00187 0.00000 -0.00212 -0.00212 2.05406 R10 2.53093 0.00706 -0.00007 0.01027 0.01020 2.54113 R11 2.86701 -0.01876 0.00006 -0.04655 -0.04652 2.82049 R12 2.03343 0.00324 0.00005 0.01237 0.01242 2.04584 R13 2.01880 0.00520 0.00004 0.01729 0.01733 2.03613 R14 2.53086 0.00711 -0.00007 0.01037 0.01030 2.54116 R15 2.03345 0.00324 0.00005 0.01238 0.01242 2.04587 R16 2.01877 0.00520 0.00004 0.01731 0.01736 2.03613 A1 2.09700 0.00299 0.00002 0.00580 0.00584 2.10285 A2 2.14869 -0.00373 -0.00009 -0.00648 -0.00658 2.14210 A3 2.03724 0.00074 0.00007 0.00059 0.00064 2.03788 A4 2.14497 -0.00360 -0.00008 -0.01439 -0.01447 2.13051 A5 2.14870 -0.00203 0.00004 -0.00754 -0.00751 2.14119 A6 1.98855 0.00564 0.00003 0.02209 0.02212 2.01067 A7 2.14489 -0.00359 -0.00008 -0.01432 -0.01440 2.13049 A8 2.14867 -0.00202 0.00004 -0.00752 -0.00749 2.14118 A9 1.98868 0.00563 0.00003 0.02205 0.02209 2.01077 A10 2.09697 0.00300 0.00002 0.00581 0.00586 2.10283 A11 2.03722 0.00074 0.00007 0.00059 0.00063 2.03786 A12 2.14873 -0.00373 -0.00009 -0.00649 -0.00660 2.14213 A13 2.11197 -0.00039 0.00006 -0.00678 -0.00669 2.10528 A14 2.03735 -0.00097 -0.00006 0.00191 0.00178 2.03913 A15 2.13359 0.00137 0.00000 0.00504 0.00506 2.13865 A16 2.11798 0.00388 -0.00010 0.02787 0.02769 2.14567 A17 2.15591 -0.00048 -0.00004 -0.00942 -0.00954 2.14637 A18 2.00928 -0.00340 0.00014 -0.01859 -0.01853 1.99075 A19 2.03731 -0.00096 -0.00006 0.00195 0.00182 2.03913 A20 2.11211 -0.00041 0.00006 -0.00686 -0.00678 2.10533 A21 2.13350 0.00138 0.00000 0.00509 0.00511 2.13860 A22 2.11793 0.00388 -0.00010 0.02793 0.02775 2.14567 A23 2.15596 -0.00048 -0.00004 -0.00946 -0.00958 2.14638 A24 2.00928 -0.00340 0.00014 -0.01861 -0.01856 1.99072 D1 3.11250 0.00058 -0.00007 -0.00765 -0.00777 3.10474 D2 0.02099 -0.00017 0.00000 -0.01236 -0.01237 0.00861 D3 -0.00435 0.00012 -0.00002 -0.00298 -0.00302 -0.00737 D4 -3.09587 -0.00063 0.00005 -0.00768 -0.00762 -3.10350 D5 0.00016 0.00000 0.00000 0.00013 0.00013 0.00029 D6 -3.11764 -0.00037 0.00006 0.00449 0.00458 -3.11306 D7 3.11856 0.00036 -0.00006 -0.00436 -0.00445 3.11411 D8 0.00076 -0.00001 0.00000 0.00000 0.00000 0.00076 D9 -0.02005 0.00021 0.00000 0.01207 0.01206 -0.00799 D10 -3.13709 0.00008 -0.00001 0.00403 0.00404 -3.13305 D11 -3.11564 -0.00026 0.00007 0.00863 0.00865 -3.10700 D12 0.05050 -0.00039 0.00005 0.00059 0.00062 0.05113 D13 -3.11368 -0.00056 0.00007 0.00592 0.00604 -3.10764 D14 0.00254 -0.00009 0.00001 0.00138 0.00143 0.00397 D15 -0.02160 0.00017 0.00000 0.01205 0.01206 -0.00954 D16 3.09462 0.00064 -0.00005 0.00751 0.00745 3.10207 D17 3.13796 -0.00007 0.00001 -0.00351 -0.00352 3.13444 D18 0.02119 -0.00021 0.00000 -0.01166 -0.01164 0.00954 D19 -0.04912 0.00038 -0.00005 0.00125 0.00124 -0.04789 D20 3.11729 0.00024 -0.00007 -0.00689 -0.00689 3.11040 D21 2.83149 0.00561 -0.00018 0.27366 0.27350 3.10499 D22 -0.31732 0.00550 -0.00032 0.24867 0.24836 -0.06896 D23 -0.33631 0.00572 -0.00016 0.28221 0.28204 -0.05428 D24 2.79806 0.00561 -0.00030 0.25721 0.25690 3.05496 D25 -0.00066 0.00000 0.00000 -0.00022 -0.00022 -0.00088 D26 3.11605 0.00011 0.00002 0.00775 0.00779 3.12384 D27 -3.11711 -0.00011 -0.00002 -0.00829 -0.00833 -3.12543 D28 -0.00039 -0.00001 0.00000 -0.00033 -0.00032 -0.00072 D29 -2.83153 -0.00561 0.00018 -0.27408 -0.27391 -3.10544 D30 0.31744 -0.00550 0.00032 -0.24906 -0.24875 0.06869 D31 0.33599 -0.00571 0.00016 -0.28251 -0.28234 0.05365 D32 -2.79822 -0.00560 0.00030 -0.25750 -0.25718 -3.05541 Item Value Threshold Converged? Maximum Force 0.031179 0.000450 NO RMS Force 0.006635 0.000300 NO Maximum Displacement 0.458630 0.001800 NO RMS Displacement 0.108185 0.001200 NO Predicted change in Energy=-1.363411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840884 1.199432 -0.128897 2 6 0 0.497897 1.187178 -0.064573 3 6 0 -0.917258 3.638701 -0.066723 4 6 0 -1.576171 2.473154 -0.129843 5 1 0 -1.436394 0.290497 -0.155331 6 1 0 1.067773 0.257141 -0.028160 7 1 0 -1.437617 4.597468 -0.034402 8 1 0 -2.661091 2.411956 -0.156169 9 6 0 0.560307 3.719171 0.018358 10 6 0 1.179435 4.911687 0.071545 11 1 0 2.252954 5.013838 0.167331 12 1 0 0.654163 5.849212 -0.006468 13 6 0 1.306518 2.426561 0.018877 14 6 0 2.648856 2.366475 0.071758 15 1 0 3.274181 3.245211 0.165959 16 1 0 3.198074 1.442680 -0.005115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340382 0.000000 3 C 2.441256 2.830660 0.000000 4 C 1.470720 2.441261 1.340392 0.000000 5 H 1.086965 2.133953 3.389369 2.187277 0.000000 6 H 2.130969 1.091353 3.921324 3.451303 2.507616 7 H 3.451328 3.921378 1.091353 2.130966 4.308668 8 H 2.187261 3.389348 2.133977 1.086963 2.449585 9 C 2.886885 2.534119 1.482199 2.477713 3.971497 10 C 4.231158 3.788798 2.456772 3.685155 5.315019 11 H 4.920292 4.216317 3.463528 4.604953 6.002112 12 H 4.885755 4.665014 2.712812 4.048132 5.940698 13 C 2.477703 1.482195 2.534125 2.886899 3.480902 14 C 3.685178 2.456817 3.788786 4.231179 4.588085 15 H 4.604987 3.463581 4.216294 4.920314 5.569836 16 H 4.048169 2.712890 4.665004 4.885781 4.777906 6 7 8 9 10 6 H 0.000000 7 H 5.011532 0.000000 8 H 4.308600 2.507625 0.000000 9 C 3.499333 2.183092 3.480902 0.000000 10 C 4.656953 2.637976 4.588044 1.344709 0.000000 11 H 4.906020 3.719458 5.569765 2.136214 1.082614 12 H 5.607387 2.437864 4.777870 2.132252 1.077473 13 C 2.183024 3.499421 3.971495 1.492538 2.488931 14 C 2.638010 4.657022 5.315031 2.488910 2.938929 15 H 3.719473 4.906096 6.002127 2.758901 2.678436 16 H 2.438076 5.607422 5.940718 3.484362 4.014324 11 12 13 14 15 11 H 0.000000 12 H 1.812233 0.000000 13 C 2.758946 3.484357 0.000000 14 C 2.678508 4.014271 1.344723 0.000000 15 H 2.042290 3.697979 2.136240 1.082627 0.000000 16 H 3.698130 5.088125 2.132272 1.077473 1.812230 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853444 -0.735360 -0.005246 2 6 0 -0.698345 -1.415336 -0.003965 3 6 0 -0.698328 1.415324 -0.004748 4 6 0 -1.853447 0.735360 -0.005480 5 1 0 -2.823631 -1.224801 0.020799 6 1 0 -0.667875 -2.505725 0.030316 7 1 0 -0.667902 2.505805 0.026494 8 1 0 -2.823624 1.224784 0.021145 9 6 0 0.624204 0.746255 0.008221 10 6 0 1.757842 1.469472 0.000194 11 1 0 2.742377 1.021181 0.042370 12 1 0 1.767424 2.544066 -0.077935 13 6 0 0.624200 -0.746283 0.008017 14 6 0 1.757874 -1.469456 -0.001017 15 1 0 2.742447 -1.021108 0.040003 16 1 0 1.767445 -2.544058 -0.079045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170907 2.3389545 1.3544656 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 186.4755448263 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000227 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.881720232429E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008543096 0.007603545 0.000553634 2 6 0.010951377 0.003439090 0.002941551 3 6 0.008443528 0.007760223 0.002790741 4 6 0.002324707 -0.011193164 0.000578621 5 1 0.000189427 -0.000695371 -0.001026886 6 1 -0.000991838 -0.000196513 -0.001353050 7 1 -0.000661133 -0.000769599 -0.001246196 8 1 -0.000506563 0.000514514 -0.001072255 9 6 -0.002366853 -0.003757654 -0.000822815 10 6 -0.001040620 -0.003946655 -0.001903727 11 1 -0.001360768 0.001118751 -0.000428367 12 1 0.000393921 0.001227637 0.002053195 13 6 -0.004420605 -0.000162573 -0.000772968 14 6 -0.003952241 0.001071328 -0.001919527 15 1 0.000282419 -0.001743964 -0.000418860 16 1 0.001258339 -0.000269595 0.002046909 ------------------------------------------------------------------- Cartesian Forces: Max 0.011193164 RMS 0.003680280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007261792 RMS 0.001876588 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -9.58D-03 DEPred=-1.36D-02 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 2.1907D+00 2.2837D+00 Trust test= 7.02D-01 RLast= 7.61D-01 DXMaxT set to 2.19D+00 ITU= 1 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01284 0.02065 0.02153 0.02155 0.02157 Eigenvalues --- 0.02159 0.02159 0.02236 0.02457 0.02463 Eigenvalues --- 0.03069 0.03071 0.03319 0.10716 0.15696 Eigenvalues --- 0.15985 0.15994 0.16000 0.16000 0.16022 Eigenvalues --- 0.16212 0.19757 0.22001 0.22916 0.24447 Eigenvalues --- 0.24995 0.31150 0.33714 0.33726 0.33766 Eigenvalues --- 0.33875 0.33875 0.33945 0.33965 0.40957 Eigenvalues --- 0.42353 0.44509 0.46465 0.52391 0.56096 Eigenvalues --- 0.60481 0.73315 RFO step: Lambda=-1.59583897D-03 EMin= 1.28433470D-02 Quartic linear search produced a step of 0.10960. Iteration 1 RMS(Cart)= 0.03844686 RMS(Int)= 0.00171878 Iteration 2 RMS(Cart)= 0.00180424 RMS(Int)= 0.00011396 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00011392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53295 0.00474 -0.00589 0.02620 0.02032 2.55328 R2 2.77926 -0.00726 0.00006 -0.01376 -0.01369 2.76557 R3 2.05407 0.00050 -0.00023 0.00068 0.00045 2.05452 R4 2.06236 -0.00040 -0.00045 -0.00108 -0.00152 2.06083 R5 2.80094 -0.00615 0.00118 -0.01561 -0.01443 2.78651 R6 2.53297 0.00473 -0.00589 0.02618 0.02029 2.55327 R7 2.06236 -0.00040 -0.00044 -0.00109 -0.00154 2.06082 R8 2.80095 -0.00615 0.00118 -0.01560 -0.01443 2.78652 R9 2.05406 0.00050 -0.00023 0.00068 0.00045 2.05451 R10 2.54113 -0.00235 0.00112 -0.00358 -0.00246 2.53867 R11 2.82049 -0.00319 -0.00510 -0.00017 -0.00527 2.81521 R12 2.04584 -0.00128 0.00136 -0.00911 -0.00775 2.03809 R13 2.03613 0.00073 0.00190 -0.00324 -0.00135 2.03478 R14 2.54116 -0.00238 0.00113 -0.00362 -0.00250 2.53866 R15 2.04587 -0.00129 0.00136 -0.00914 -0.00778 2.03809 R16 2.03613 0.00073 0.00190 -0.00325 -0.00135 2.03478 A1 2.10285 0.00001 0.00064 -0.00010 0.00052 2.10337 A2 2.14210 -0.00052 -0.00072 -0.00074 -0.00159 2.14052 A3 2.03788 0.00052 0.00007 0.00146 0.00141 2.03929 A4 2.13051 -0.00040 -0.00159 -0.00103 -0.00297 2.12754 A5 2.14119 -0.00129 -0.00082 -0.00507 -0.00615 2.13504 A6 2.01067 0.00173 0.00242 0.00786 0.00993 2.02060 A7 2.13049 -0.00040 -0.00158 -0.00107 -0.00298 2.12751 A8 2.14118 -0.00128 -0.00082 -0.00506 -0.00612 2.13506 A9 2.01077 0.00172 0.00242 0.00775 0.00984 2.02061 A10 2.10283 0.00002 0.00064 -0.00009 0.00054 2.10336 A11 2.03786 0.00052 0.00007 0.00147 0.00142 2.03928 A12 2.14213 -0.00052 -0.00072 -0.00076 -0.00160 2.14053 A13 2.10528 -0.00217 -0.00073 -0.00561 -0.00639 2.09889 A14 2.03913 0.00127 0.00019 0.00533 0.00554 2.04467 A15 2.13865 0.00091 0.00055 0.00047 0.00098 2.13963 A16 2.14567 0.00094 0.00303 0.00601 0.00890 2.15456 A17 2.14637 0.00071 -0.00105 0.00550 0.00431 2.15068 A18 1.99075 -0.00161 -0.00203 -0.01062 -0.01280 1.97794 A19 2.03913 0.00127 0.00020 0.00534 0.00556 2.04468 A20 2.10533 -0.00218 -0.00074 -0.00563 -0.00643 2.09890 A21 2.13860 0.00091 0.00056 0.00049 0.00099 2.13960 A22 2.14567 0.00094 0.00304 0.00601 0.00890 2.15457 A23 2.14638 0.00071 -0.00105 0.00549 0.00429 2.15068 A24 1.99072 -0.00161 -0.00203 -0.01060 -0.01278 1.97794 D1 3.10474 0.00074 -0.00085 0.02616 0.02517 3.12991 D2 0.00861 -0.00050 -0.00136 -0.02283 -0.02416 -0.01555 D3 -0.00737 0.00003 -0.00033 0.00034 -0.00007 -0.00744 D4 -3.10350 -0.00121 -0.00084 -0.04864 -0.04940 3.13028 D5 0.00029 -0.00001 0.00001 -0.00028 -0.00026 0.00003 D6 -3.11306 -0.00065 0.00050 -0.02449 -0.02397 -3.13703 D7 3.11411 0.00064 -0.00049 0.02401 0.02351 3.13762 D8 0.00076 0.00000 0.00000 -0.00020 -0.00020 0.00056 D9 -0.00799 0.00048 0.00132 0.02226 0.02362 0.01563 D10 -3.13305 0.00020 0.00044 0.00978 0.01029 -3.12276 D11 -3.10700 -0.00063 0.00095 -0.02343 -0.02261 -3.12961 D12 0.05113 -0.00091 0.00007 -0.03591 -0.03594 0.01519 D13 -3.10764 -0.00068 0.00066 -0.02440 -0.02361 -3.13125 D14 0.00397 0.00002 0.00016 0.00133 0.00157 0.00554 D15 -0.00954 0.00051 0.00132 0.02312 0.02442 0.01488 D16 3.10207 0.00121 0.00082 0.04885 0.04960 -3.13151 D17 3.13444 -0.00020 -0.00039 -0.00935 -0.00980 3.12464 D18 0.00954 -0.00048 -0.00128 -0.02206 -0.02337 -0.01383 D19 -0.04789 0.00088 0.00014 0.03498 0.03521 -0.01268 D20 3.11040 0.00059 -0.00075 0.02226 0.02164 3.13204 D21 3.10499 0.00009 0.02997 0.02936 0.05936 -3.11884 D22 -0.06896 0.00159 0.02722 0.06519 0.09244 0.02348 D23 -0.05428 0.00039 0.03091 0.04285 0.07373 0.01946 D24 3.05496 0.00189 0.02815 0.07868 0.10681 -3.12141 D25 -0.00088 -0.00001 -0.00002 -0.00022 -0.00025 -0.00113 D26 3.12384 0.00025 0.00085 0.01245 0.01334 3.13717 D27 -3.12543 -0.00026 -0.00091 -0.01314 -0.01409 -3.13952 D28 -0.00072 -0.00001 -0.00004 -0.00047 -0.00050 -0.00122 D29 -3.10544 -0.00009 -0.03002 -0.02933 -0.05938 3.11836 D30 0.06869 -0.00159 -0.02726 -0.06520 -0.09249 -0.02380 D31 0.05365 -0.00038 -0.03094 -0.04258 -0.07349 -0.01985 D32 -3.05541 -0.00188 -0.02819 -0.07844 -0.10660 3.12118 Item Value Threshold Converged? Maximum Force 0.007262 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.172012 0.001800 NO RMS Displacement 0.038381 0.001200 NO Predicted change in Energy=-9.410293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843539 1.202084 -0.122399 2 6 0 0.505485 1.188752 -0.048081 3 6 0 -0.912108 3.644516 -0.050807 4 6 0 -1.575184 2.469544 -0.123791 5 1 0 -1.436736 0.292757 -0.179454 6 1 0 1.072709 0.257428 -0.034583 7 1 0 -1.434880 4.601533 -0.040619 8 1 0 -2.659262 2.410521 -0.181236 9 6 0 0.559233 3.716958 0.014325 10 6 0 1.176646 4.908946 0.066319 11 1 0 2.248810 5.022323 0.094567 12 1 0 0.648072 5.846865 0.084557 13 6 0 1.304038 2.426760 0.014976 14 6 0 2.645060 2.365430 0.066227 15 1 0 3.279432 3.237250 0.092539 16 1 0 3.192967 1.438697 0.085608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351136 0.000000 3 C 2.444443 2.835552 0.000000 4 C 1.463476 2.444452 1.351131 0.000000 5 H 1.087205 2.142963 3.395007 2.181896 0.000000 6 H 2.138246 1.090546 3.925829 3.451486 2.513872 7 H 3.451467 3.925831 1.090539 2.138219 4.311013 8 H 2.181887 3.395007 2.142965 1.087202 2.445301 9 C 2.882890 2.529547 1.474563 2.476057 3.968199 10 C 4.225824 3.781982 2.444463 3.682309 5.310309 11 H 4.919749 4.213763 3.451216 4.602966 6.002262 12 H 4.882800 4.662182 2.702375 4.048775 5.938371 13 C 2.476043 1.474560 2.529538 2.882882 3.479025 14 C 3.682293 2.444467 3.781958 4.225803 4.584473 15 H 4.602933 3.451217 4.213718 4.919702 5.566531 16 H 4.048782 2.702389 4.662177 4.882803 4.776777 6 7 8 9 10 6 H 0.000000 7 H 5.015904 0.000000 8 H 4.311024 2.513845 0.000000 9 C 3.497771 2.182196 3.479042 0.000000 10 C 4.653774 2.631731 4.584496 1.343405 0.000000 11 H 4.909595 3.710110 5.566575 2.136607 1.078512 12 H 5.606811 2.430065 4.776774 2.132916 1.076761 13 C 2.182194 3.497771 3.968187 1.489747 2.485984 14 C 2.631753 4.653761 5.310283 2.485960 2.936957 15 H 3.710138 4.909556 6.002209 2.763280 2.686441 16 H 2.430090 5.606821 5.938370 3.483118 4.013546 11 12 13 14 15 11 H 0.000000 12 H 1.800648 0.000000 13 C 2.763310 3.483139 0.000000 14 C 2.686429 4.013563 1.343402 0.000000 15 H 2.061231 3.705969 2.136607 1.078513 0.000000 16 H 3.705926 5.090034 2.132911 1.076760 1.800643 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854294 -0.731713 -0.006047 2 6 0 -0.690377 -1.417769 0.007852 3 6 0 -0.690332 1.417783 0.006616 4 6 0 -1.854271 0.731762 -0.006669 5 1 0 -2.824331 -1.222620 -0.013301 6 1 0 -0.664137 -2.507938 0.019437 7 1 0 -0.664075 2.507965 0.016036 8 1 0 -2.824300 1.222682 -0.013797 9 6 0 0.621729 0.744861 0.003667 10 6 0 1.753589 1.468460 -0.002387 11 1 0 2.738948 1.030585 -0.025260 12 1 0 1.765708 2.544999 0.015817 13 6 0 0.621696 -0.744886 0.003535 14 6 0 1.753535 -1.468497 -0.004025 15 1 0 2.738868 -1.030643 -0.028373 16 1 0 1.765664 -2.545034 0.014186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178160 2.3465214 1.3570180 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 186.5580356355 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874833670815E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.004494700 0.004426085 0.000507486 2 6 -0.004637014 0.000485577 -0.000098237 3 6 -0.001894793 -0.004253957 -0.000152569 4 6 0.006081429 0.001671082 0.000536922 5 1 0.000820218 -0.000695110 0.000098554 6 1 -0.001198837 -0.000183277 -0.000224229 7 1 -0.000760313 -0.000943804 -0.000175830 8 1 -0.000191406 0.001060094 0.000060712 9 6 -0.000525905 -0.002748240 -0.000404238 10 6 -0.000581431 -0.001301351 0.000051757 11 1 0.000780642 0.000534570 0.000462194 12 1 -0.000304183 0.001467411 -0.000397520 13 6 -0.002643759 0.000925806 -0.000375302 14 6 -0.001411462 0.000144208 0.000044236 15 1 0.000853015 0.000409641 0.000465474 16 1 0.001119099 -0.000998735 -0.000399412 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081429 RMS 0.001802694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007073144 RMS 0.001418448 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.89D-04 DEPred=-9.41D-04 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.6844D+00 8.1564D-01 Trust test= 7.32D-01 RLast= 2.72D-01 DXMaxT set to 2.19D+00 ITU= 1 1 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01729 0.01957 0.02152 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02222 0.02446 0.02460 Eigenvalues --- 0.03069 0.03069 0.03274 0.10737 0.14641 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16104 0.19839 0.21999 0.23110 0.24449 Eigenvalues --- 0.25000 0.32453 0.33542 0.33714 0.33726 Eigenvalues --- 0.33874 0.33875 0.33875 0.34050 0.41629 Eigenvalues --- 0.42362 0.43992 0.46465 0.51161 0.60481 Eigenvalues --- 0.60872 0.73551 RFO step: Lambda=-3.20765637D-04 EMin= 1.72856701D-02 Quartic linear search produced a step of -0.18296. Iteration 1 RMS(Cart)= 0.01041550 RMS(Int)= 0.00008563 Iteration 2 RMS(Cart)= 0.00009179 RMS(Int)= 0.00001797 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55328 -0.00707 -0.00372 -0.00892 -0.01263 2.54064 R2 2.76557 -0.00349 0.00250 -0.00903 -0.00652 2.75904 R3 2.05452 0.00013 -0.00008 0.00146 0.00138 2.05590 R4 2.06083 -0.00047 0.00028 -0.00114 -0.00086 2.05998 R5 2.78651 -0.00153 0.00264 -0.00409 -0.00146 2.78506 R6 2.55327 -0.00707 -0.00371 -0.00891 -0.01262 2.54064 R7 2.06082 -0.00047 0.00028 -0.00113 -0.00085 2.05997 R8 2.78652 -0.00153 0.00264 -0.00411 -0.00147 2.78505 R9 2.05451 0.00013 -0.00008 0.00146 0.00138 2.05590 R10 2.53867 0.00058 0.00045 0.00000 0.00045 2.53912 R11 2.81521 -0.00173 0.00096 -0.00874 -0.00778 2.80744 R12 2.03809 0.00084 0.00142 0.00005 0.00146 2.03956 R13 2.03478 0.00142 0.00025 0.00434 0.00458 2.03937 R14 2.53866 0.00058 0.00046 0.00000 0.00045 2.53911 R15 2.03809 0.00084 0.00142 0.00004 0.00146 2.03955 R16 2.03478 0.00142 0.00025 0.00434 0.00459 2.03937 A1 2.10337 0.00101 -0.00010 0.00228 0.00219 2.10556 A2 2.14052 -0.00160 0.00029 -0.00910 -0.00881 2.13171 A3 2.03929 0.00060 -0.00026 0.00687 0.00661 2.04590 A4 2.12754 -0.00098 0.00054 -0.00768 -0.00709 2.12045 A5 2.13504 -0.00038 0.00113 -0.00319 -0.00202 2.13302 A6 2.02060 0.00135 -0.00182 0.01081 0.00905 2.02965 A7 2.12751 -0.00097 0.00054 -0.00766 -0.00706 2.12045 A8 2.13506 -0.00038 0.00112 -0.00319 -0.00203 2.13303 A9 2.02061 0.00135 -0.00180 0.01079 0.00904 2.02965 A10 2.10336 0.00101 -0.00010 0.00229 0.00220 2.10556 A11 2.03928 0.00060 -0.00026 0.00687 0.00662 2.04590 A12 2.14053 -0.00160 0.00029 -0.00911 -0.00881 2.13172 A13 2.09889 -0.00023 0.00117 -0.00386 -0.00268 2.09621 A14 2.04467 -0.00063 -0.00101 0.00090 -0.00012 2.04454 A15 2.13963 0.00086 -0.00018 0.00297 0.00280 2.14243 A16 2.15456 0.00033 -0.00163 0.00280 0.00120 2.15576 A17 2.15068 0.00028 -0.00079 0.00217 0.00140 2.15208 A18 1.97794 -0.00061 0.00234 -0.00498 -0.00262 1.97533 A19 2.04468 -0.00063 -0.00102 0.00089 -0.00013 2.04455 A20 2.09890 -0.00024 0.00118 -0.00388 -0.00269 2.09621 A21 2.13960 0.00086 -0.00018 0.00299 0.00282 2.14242 A22 2.15457 0.00033 -0.00163 0.00280 0.00119 2.15576 A23 2.15068 0.00028 -0.00079 0.00217 0.00140 2.15208 A24 1.97794 -0.00061 0.00234 -0.00497 -0.00261 1.97533 D1 3.12991 0.00007 -0.00461 0.01701 0.01239 -3.14088 D2 -0.01555 0.00013 0.00442 -0.00041 0.00400 -0.01155 D3 -0.00744 0.00004 0.00001 0.00351 0.00354 -0.00391 D4 3.13028 0.00010 0.00904 -0.01391 -0.00485 3.12543 D5 0.00003 0.00000 0.00005 -0.00022 -0.00017 -0.00015 D6 -3.13703 -0.00003 0.00439 -0.01311 -0.00876 3.13739 D7 3.13762 0.00002 -0.00430 0.01248 0.00822 -3.13735 D8 0.00056 -0.00001 0.00004 -0.00040 -0.00037 0.00019 D9 0.01563 -0.00014 -0.00432 0.00054 -0.00377 0.01186 D10 -3.12276 -0.00015 -0.00188 -0.00261 -0.00449 -3.12725 D11 -3.12961 -0.00008 0.00414 -0.01592 -0.01178 -3.14139 D12 0.01519 -0.00009 0.00657 -0.01908 -0.01251 0.00269 D13 -3.13125 -0.00005 0.00432 -0.01516 -0.01082 3.14111 D14 0.00554 -0.00001 -0.00029 -0.00146 -0.00176 0.00378 D15 0.01488 -0.00013 -0.00447 0.00068 -0.00377 0.01111 D16 -3.13151 -0.00009 -0.00907 0.01438 0.00529 -3.12623 D17 3.12464 0.00015 0.00179 0.00292 0.00471 3.12934 D18 -0.01383 0.00014 0.00428 -0.00049 0.00378 -0.01005 D19 -0.01268 0.00008 -0.00644 0.01789 0.01145 -0.00123 D20 3.13204 0.00007 -0.00396 0.01449 0.01052 -3.14062 D21 -3.11884 -0.00037 -0.01086 -0.01257 -0.02344 3.14091 D22 0.02348 -0.00038 -0.01691 0.00053 -0.01639 0.00709 D23 0.01946 -0.00036 -0.01349 -0.00898 -0.02247 -0.00301 D24 -3.12141 -0.00037 -0.01954 0.00412 -0.01542 -3.13683 D25 -0.00113 0.00000 0.00005 -0.00011 -0.00007 -0.00120 D26 3.13717 0.00001 -0.00244 0.00311 0.00066 3.13784 D27 -3.13952 -0.00001 0.00258 -0.00359 -0.00100 -3.14053 D28 -0.00122 -0.00001 0.00009 -0.00036 -0.00027 -0.00149 D29 3.11836 0.00037 0.01086 0.01264 0.02350 -3.14132 D30 -0.02380 0.00038 0.01692 -0.00051 0.01641 -0.00739 D31 -0.01985 0.00036 0.01345 0.00931 0.02275 0.00290 D32 3.12118 0.00037 0.01950 -0.00384 0.01566 3.13683 Item Value Threshold Converged? Maximum Force 0.007073 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.033664 0.001800 NO RMS Displacement 0.010428 0.001200 NO Predicted change in Energy=-1.970679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838494 1.206993 -0.115025 2 6 0 0.504146 1.190963 -0.047106 3 6 0 -0.910858 3.642264 -0.050189 4 6 0 -1.568401 2.471469 -0.116703 5 1 0 -1.425898 0.293221 -0.174840 6 1 0 1.063120 0.255097 -0.045570 7 1 0 -1.441713 4.594361 -0.050942 8 1 0 -2.653401 2.419693 -0.177476 9 6 0 0.559778 3.714903 0.013057 10 6 0 1.173977 4.908851 0.064298 11 1 0 2.245800 5.026080 0.112381 12 1 0 0.643302 5.848537 0.068486 13 6 0 1.302526 2.428271 0.013851 14 6 0 2.643644 2.363164 0.064185 15 1 0 3.281199 3.232796 0.110230 16 1 0 3.192016 1.433700 0.069511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344451 0.000000 3 C 2.437208 2.830392 0.000000 4 C 1.460023 2.437209 1.344451 0.000000 5 H 1.087934 2.132446 3.390706 2.183678 0.000000 6 H 2.127690 1.090092 3.920397 3.441259 2.492664 7 H 3.441256 3.920394 1.090090 2.127685 4.302953 8 H 2.183674 3.390704 2.132448 1.087933 2.455332 9 C 2.874227 2.525270 1.473786 2.468221 3.960571 10 C 4.217339 3.779388 2.442107 3.673449 5.302884 11 H 4.914266 4.215082 3.450488 4.596373 5.996984 12 H 4.875790 4.661086 2.701322 4.041103 5.933155 13 C 2.468216 1.473789 2.525262 2.874218 3.469630 14 C 3.673436 2.442109 3.779373 4.217318 4.571977 15 H 4.596356 3.450487 4.215061 4.914238 5.556899 16 H 4.041096 2.701328 4.661079 4.875778 4.762933 6 7 8 9 10 6 H 0.000000 7 H 5.010332 0.000000 8 H 4.302953 2.492664 0.000000 9 C 3.496720 2.187123 3.469638 0.000000 10 C 4.656371 2.637047 4.571999 1.343643 0.000000 11 H 4.917922 3.716290 5.556927 2.138158 1.079287 12 H 5.610333 2.436084 4.762952 2.135987 1.079186 13 C 2.187128 3.496711 3.960559 1.485631 2.484422 14 C 2.637053 4.656354 5.302856 2.484414 2.939463 15 H 3.716294 4.917899 5.996948 2.765502 2.692890 16 H 2.436093 5.610323 5.933134 3.483641 4.018605 11 12 13 14 15 11 H 0.000000 12 H 1.801767 0.000000 13 C 2.765518 3.483646 0.000000 14 C 2.692902 4.018608 1.343641 0.000000 15 H 2.070730 3.715151 2.138153 1.079285 0.000000 16 H 3.715152 5.097719 2.135988 1.079187 1.801765 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847831 -0.729988 -0.002444 2 6 0 -0.691127 -1.415186 0.006994 3 6 0 -0.691083 1.415205 0.005515 4 6 0 -1.847808 0.730034 -0.003295 5 1 0 -2.815206 -1.227637 -0.013964 6 1 0 -0.674909 -2.505157 0.007096 7 1 0 -0.674836 2.505174 0.004565 8 1 0 -2.815170 1.227695 -0.015207 9 6 0 0.620373 0.742808 0.002498 10 6 0 1.750402 1.469709 -0.002617 11 1 0 2.738415 1.035330 -0.004414 12 1 0 1.760855 2.548837 0.001664 13 6 0 0.620347 -0.742823 0.002449 14 6 0 1.750346 -1.469753 -0.004400 15 1 0 2.738364 -1.035398 -0.007743 16 1 0 1.760781 -2.548881 -0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2212782 2.3572013 1.3611756 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 186.7202449917 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000007 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) = 0.873268450998E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.002900322 0.001109764 -0.000272798 2 6 0.002718034 -0.000194308 -0.000679464 3 6 0.001188449 0.002448944 -0.000648725 4 6 -0.000489974 -0.003069282 -0.000246633 5 1 -0.000200863 -0.000375915 0.000328895 6 1 0.000105524 -0.000077539 0.000221062 7 1 -0.000014872 0.000132180 0.000207866 8 1 -0.000425828 0.000015812 0.000310265 9 6 -0.000713531 0.000812464 0.000175661 10 6 -0.000398179 -0.000317908 0.000568135 11 1 0.000351244 0.000373667 -0.000157923 12 1 0.000136575 0.000234527 -0.000201931 13 6 0.000344294 -0.001024417 0.000187169 14 6 -0.000471545 -0.000186396 0.000566588 15 1 0.000499956 0.000117825 -0.000157183 16 1 0.000271039 0.000000582 -0.000200985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069282 RMS 0.000915377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740659 RMS 0.000528926 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -1.57D-04 DEPred=-1.97D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 3.6844D+00 2.1882D-01 Trust test= 7.94D-01 RLast= 7.29D-02 DXMaxT set to 2.19D+00 ITU= 1 1 1 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01722 0.02005 0.02152 0.02155 0.02155 Eigenvalues --- 0.02157 0.02157 0.02396 0.02460 0.02530 Eigenvalues --- 0.03069 0.03069 0.03530 0.10754 0.12763 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16130 0.20111 0.21999 0.23242 0.24450 Eigenvalues --- 0.25000 0.32525 0.33403 0.33714 0.33726 Eigenvalues --- 0.33875 0.33875 0.33889 0.34106 0.39902 Eigenvalues --- 0.42352 0.43964 0.46465 0.49397 0.60481 Eigenvalues --- 0.72881 0.76747 RFO step: Lambda=-4.72952871D-05 EMin= 1.72179341D-02 Quartic linear search produced a step of -0.17108. Iteration 1 RMS(Cart)= 0.00363748 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54064 0.00274 0.00216 0.00167 0.00383 2.54447 R2 2.75904 -0.00071 0.00112 -0.00388 -0.00276 2.75628 R3 2.05590 0.00041 -0.00024 0.00099 0.00075 2.05665 R4 2.05998 0.00012 0.00015 -0.00021 -0.00006 2.05992 R5 2.78506 0.00010 0.00025 -0.00196 -0.00171 2.78335 R6 2.54064 0.00274 0.00216 0.00167 0.00383 2.54447 R7 2.05997 0.00012 0.00015 -0.00020 -0.00005 2.05992 R8 2.78505 0.00011 0.00025 -0.00196 -0.00171 2.78335 R9 2.05590 0.00041 -0.00024 0.00099 0.00075 2.05665 R10 2.53912 0.00031 -0.00008 0.00059 0.00051 2.53963 R11 2.80744 0.00144 0.00133 0.00012 0.00145 2.80888 R12 2.03956 0.00038 -0.00025 0.00056 0.00031 2.03987 R13 2.03937 0.00014 -0.00078 0.00079 0.00000 2.03937 R14 2.53911 0.00031 -0.00008 0.00059 0.00051 2.53963 R15 2.03955 0.00038 -0.00025 0.00057 0.00032 2.03987 R16 2.03937 0.00014 -0.00078 0.00079 0.00000 2.03937 A1 2.10556 -0.00001 -0.00037 0.00063 0.00026 2.10582 A2 2.13171 -0.00004 0.00151 -0.00254 -0.00104 2.13067 A3 2.04590 0.00005 -0.00113 0.00193 0.00079 2.04669 A4 2.12045 0.00011 0.00121 -0.00123 -0.00004 2.12042 A5 2.13302 -0.00008 0.00035 -0.00101 -0.00068 2.13234 A6 2.02965 -0.00002 -0.00155 0.00235 0.00078 2.03043 A7 2.12045 0.00011 0.00121 -0.00122 -0.00003 2.12041 A8 2.13303 -0.00009 0.00035 -0.00102 -0.00069 2.13234 A9 2.02965 -0.00002 -0.00155 0.00235 0.00078 2.03043 A10 2.10556 -0.00001 -0.00038 0.00063 0.00025 2.10582 A11 2.04590 0.00005 -0.00113 0.00193 0.00080 2.04669 A12 2.13172 -0.00004 0.00151 -0.00255 -0.00104 2.13068 A13 2.09621 -0.00022 0.00046 -0.00089 -0.00043 2.09578 A14 2.04454 0.00010 0.00002 0.00046 0.00048 2.04502 A15 2.14243 0.00012 -0.00048 0.00043 -0.00005 2.14238 A16 2.15576 0.00030 -0.00020 0.00217 0.00196 2.15772 A17 2.15208 0.00008 -0.00024 0.00088 0.00063 2.15271 A18 1.97533 -0.00038 0.00045 -0.00301 -0.00257 1.97275 A19 2.04455 0.00010 0.00002 0.00045 0.00048 2.04503 A20 2.09621 -0.00022 0.00046 -0.00090 -0.00044 2.09578 A21 2.14242 0.00012 -0.00048 0.00044 -0.00004 2.14238 A22 2.15576 0.00030 -0.00020 0.00217 0.00196 2.15772 A23 2.15208 0.00008 -0.00024 0.00088 0.00063 2.15271 A24 1.97533 -0.00038 0.00045 -0.00301 -0.00257 1.97275 D1 -3.14088 -0.00015 -0.00212 -0.00291 -0.00502 3.13728 D2 -0.01155 0.00021 -0.00068 0.00834 0.00766 -0.00389 D3 -0.00391 0.00004 -0.00061 0.00186 0.00126 -0.00265 D4 3.12543 0.00040 0.00083 0.01312 0.01394 3.13937 D5 -0.00015 0.00000 0.00003 -0.00005 -0.00002 -0.00017 D6 3.13739 0.00017 0.00150 0.00413 0.00564 -3.14015 D7 -3.13735 -0.00018 -0.00141 -0.00459 -0.00601 3.13983 D8 0.00019 -0.00001 0.00006 -0.00041 -0.00034 -0.00015 D9 0.01186 -0.00021 0.00065 -0.00807 -0.00743 0.00443 D10 -3.12725 -0.00020 0.00077 -0.00867 -0.00791 -3.13516 D11 -3.14139 0.00014 0.00202 0.00261 0.00463 -3.13676 D12 0.00269 0.00014 0.00214 0.00201 0.00415 0.00684 D13 3.14111 0.00014 0.00185 0.00294 0.00478 -3.13729 D14 0.00378 -0.00004 0.00030 -0.00146 -0.00116 0.00262 D15 0.01111 -0.00021 0.00065 -0.00823 -0.00758 0.00352 D16 -3.12623 -0.00039 -0.00090 -0.01263 -0.01353 -3.13976 D17 3.12934 0.00020 -0.00081 0.00863 0.00782 3.13717 D18 -0.01005 0.00020 -0.00065 0.00795 0.00731 -0.00274 D19 -0.00123 -0.00014 -0.00196 -0.00198 -0.00394 -0.00517 D20 -3.14062 -0.00013 -0.00180 -0.00265 -0.00446 3.13811 D21 3.14091 0.00016 0.00401 -0.00065 0.00336 -3.13892 D22 0.00709 -0.00018 0.00280 -0.00778 -0.00498 0.00211 D23 -0.00301 0.00015 0.00384 0.00007 0.00391 0.00090 D24 -3.13683 -0.00018 0.00264 -0.00707 -0.00443 -3.14126 D25 -0.00120 0.00000 0.00001 0.00006 0.00007 -0.00113 D26 3.13784 0.00000 -0.00011 0.00068 0.00056 3.13840 D27 -3.14053 0.00001 0.00017 -0.00064 -0.00047 -3.14099 D28 -0.00149 0.00000 0.00005 -0.00002 0.00003 -0.00146 D29 -3.14132 -0.00016 -0.00402 0.00068 -0.00334 3.13853 D30 -0.00739 0.00018 -0.00281 0.00775 0.00494 -0.00245 D31 0.00290 -0.00015 -0.00389 0.00004 -0.00385 -0.00095 D32 3.13683 0.00018 -0.00268 0.00711 0.00443 3.14126 Item Value Threshold Converged? Maximum Force 0.002741 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.013674 0.001800 NO RMS Displacement 0.003639 0.001200 NO Predicted change in Energy=-3.068916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839547 1.207226 -0.117163 2 6 0 0.505325 1.190949 -0.053503 3 6 0 -0.910285 3.643279 -0.056451 4 6 0 -1.568729 2.470434 -0.118784 5 1 0 -1.426915 0.292392 -0.167604 6 1 0 1.063794 0.254835 -0.047424 7 1 0 -1.441607 4.595076 -0.052799 8 1 0 -2.654627 2.419250 -0.170479 9 6 0 0.559288 3.715061 0.011286 10 6 0 1.173476 4.909115 0.067082 11 1 0 2.245218 5.028402 0.115653 12 1 0 0.643584 5.849254 0.067376 13 6 0 1.302423 2.427768 0.012056 14 6 0 2.643633 2.362604 0.066957 15 1 0 3.282928 3.231134 0.113590 16 1 0 3.192785 1.433584 0.068353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346476 0.000000 3 C 2.437836 2.831587 0.000000 4 C 1.458562 2.437836 1.346477 0.000000 5 H 1.088332 2.134004 3.392301 2.183201 0.000000 6 H 2.129464 1.090061 3.921558 3.441533 2.493889 7 H 3.441532 3.921559 1.090061 2.129463 4.304240 8 H 2.183199 3.392301 2.134006 1.088332 2.455771 9 C 2.874452 2.525520 1.472883 2.468698 3.961271 10 C 4.217842 3.779646 2.441242 3.674425 5.303889 11 H 4.916438 4.216857 3.450418 4.598299 5.999549 12 H 4.876695 4.661924 2.701142 4.042946 5.934720 13 C 2.468696 1.472883 2.525517 2.874449 3.470071 14 C 3.674417 2.441239 3.779641 4.217834 4.572762 15 H 4.598288 3.450414 4.216849 4.916426 5.558588 16 H 4.042939 2.701141 4.661921 4.876689 4.764412 6 7 8 9 10 6 H 0.000000 7 H 5.011462 0.000000 8 H 4.304241 2.493889 0.000000 9 C 3.497304 2.186805 3.470075 0.000000 10 C 4.656979 2.636599 4.572772 1.343914 0.000000 11 H 4.920294 3.716023 5.558600 2.139653 1.079453 12 H 5.611353 2.436274 4.764421 2.136594 1.079189 13 C 2.186806 3.497303 3.961268 1.486396 2.485304 14 C 2.636601 4.656979 5.303880 2.485303 2.940421 15 H 3.716024 4.920291 5.999535 2.768189 2.695844 16 H 2.436280 5.611354 5.934712 3.484781 4.019568 11 12 13 14 15 11 H 0.000000 12 H 1.800377 0.000000 13 C 2.768193 3.484781 0.000000 14 C 2.695846 4.019567 1.343913 0.000000 15 H 2.075337 3.717907 2.139651 1.079452 0.000000 16 H 3.717908 5.098683 2.136595 1.079189 1.800377 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848586 -0.729274 -0.001442 2 6 0 -0.690278 -1.415790 0.002557 3 6 0 -0.690264 1.415797 0.001172 4 6 0 -1.848579 0.729289 -0.002258 5 1 0 -2.815986 -1.227875 -0.002646 6 1 0 -0.674378 -2.505725 0.007225 7 1 0 -0.674355 2.505736 0.004618 8 1 0 -2.815974 1.227896 -0.004164 9 6 0 0.620077 0.743196 0.001469 10 6 0 1.750371 1.470202 -0.000188 11 1 0 2.739368 1.037655 -0.002480 12 1 0 1.761524 2.549333 0.000133 13 6 0 0.620068 -0.743200 0.001418 14 6 0 1.750350 -1.470218 -0.001941 15 1 0 2.739346 -1.037680 -0.005694 16 1 0 1.761494 -2.549350 -0.001712 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2195943 2.3566327 1.3606724 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 186.6936796470 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000005 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) = 0.872943617377E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000398931 0.000319299 0.000019076 2 6 0.000105514 -0.000429851 0.000084641 3 6 -0.000320414 0.000306339 0.000096378 4 6 0.000077789 -0.000504965 0.000013526 5 1 -0.000014678 -0.000186422 0.000001098 6 1 0.000006043 -0.000036644 -0.000082965 7 1 -0.000028512 0.000023544 -0.000086196 8 1 -0.000168606 0.000080888 -0.000003718 9 6 0.000146436 0.000801628 -0.000052959 10 6 -0.000290108 -0.000423522 -0.000024003 11 1 0.000238760 0.000134408 0.000066310 12 1 0.000003138 0.000172554 -0.000009199 13 6 0.000767752 -0.000274058 -0.000058261 14 6 -0.000511181 -0.000039691 -0.000020680 15 1 0.000236258 0.000139972 0.000066415 16 1 0.000150740 -0.000083477 -0.000009464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801628 RMS 0.000254121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730018 RMS 0.000153341 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.25D-05 DEPred=-3.07D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 3.6844D+00 1.0108D-01 Trust test= 1.06D+00 RLast= 3.37D-02 DXMaxT set to 2.19D+00 ITU= 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.01636 0.01939 0.02152 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02378 0.02460 0.02656 Eigenvalues --- 0.03069 0.03069 0.03767 0.10733 0.12240 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16123 0.20104 0.22000 0.23190 0.24451 Eigenvalues --- 0.25000 0.32618 0.33639 0.33714 0.33726 Eigenvalues --- 0.33761 0.33875 0.33875 0.34132 0.42355 Eigenvalues --- 0.42467 0.43984 0.46465 0.47866 0.60481 Eigenvalues --- 0.70749 0.73034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.65510028D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06531 -0.06531 Iteration 1 RMS(Cart)= 0.00164029 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54447 0.00039 0.00025 0.00039 0.00064 2.54511 R2 2.75628 -0.00005 -0.00018 -0.00023 -0.00041 2.75588 R3 2.05665 0.00016 0.00005 0.00058 0.00063 2.05728 R4 2.05992 0.00003 0.00000 -0.00001 -0.00001 2.05990 R5 2.78335 0.00046 -0.00011 0.00105 0.00094 2.78428 R6 2.54447 0.00039 0.00025 0.00039 0.00064 2.54511 R7 2.05992 0.00003 0.00000 -0.00001 -0.00001 2.05990 R8 2.78335 0.00046 -0.00011 0.00105 0.00094 2.78428 R9 2.05665 0.00016 0.00005 0.00058 0.00063 2.05728 R10 2.53963 -0.00012 0.00003 -0.00040 -0.00036 2.53927 R11 2.80888 0.00073 0.00009 0.00097 0.00107 2.80995 R12 2.03987 0.00025 0.00002 0.00077 0.00079 2.04066 R13 2.03937 0.00015 0.00000 0.00048 0.00048 2.03985 R14 2.53963 -0.00012 0.00003 -0.00040 -0.00036 2.53927 R15 2.03987 0.00026 0.00002 0.00077 0.00080 2.04066 R16 2.03937 0.00015 0.00000 0.00048 0.00048 2.03985 A1 2.10582 0.00009 0.00002 0.00032 0.00033 2.10615 A2 2.13067 -0.00014 -0.00007 -0.00086 -0.00093 2.12975 A3 2.04669 0.00005 0.00005 0.00055 0.00060 2.04729 A4 2.12042 -0.00001 0.00000 0.00001 0.00000 2.12042 A5 2.13234 -0.00001 -0.00004 -0.00023 -0.00028 2.13206 A6 2.03043 0.00002 0.00005 0.00023 0.00028 2.03071 A7 2.12041 -0.00001 0.00000 0.00001 0.00000 2.12042 A8 2.13234 -0.00001 -0.00005 -0.00024 -0.00028 2.13206 A9 2.03043 0.00002 0.00005 0.00023 0.00028 2.03071 A10 2.10582 0.00009 0.00002 0.00032 0.00033 2.10615 A11 2.04669 0.00005 0.00005 0.00055 0.00060 2.04729 A12 2.13068 -0.00014 -0.00007 -0.00086 -0.00093 2.12974 A13 2.09578 0.00003 -0.00003 -0.00004 -0.00007 2.09571 A14 2.04502 -0.00008 0.00003 -0.00007 -0.00004 2.04498 A15 2.14238 0.00005 0.00000 0.00011 0.00011 2.14249 A16 2.15772 0.00009 0.00013 0.00077 0.00089 2.15861 A17 2.15271 0.00004 0.00004 0.00048 0.00052 2.15323 A18 1.97275 -0.00013 -0.00017 -0.00124 -0.00141 1.97135 A19 2.04503 -0.00008 0.00003 -0.00008 -0.00005 2.04498 A20 2.09578 0.00003 -0.00003 -0.00004 -0.00007 2.09571 A21 2.14238 0.00005 0.00000 0.00012 0.00011 2.14249 A22 2.15772 0.00009 0.00013 0.00077 0.00089 2.15861 A23 2.15271 0.00004 0.00004 0.00047 0.00051 2.15323 A24 1.97275 -0.00013 -0.00017 -0.00124 -0.00141 1.97135 D1 3.13728 0.00004 -0.00033 0.00256 0.00224 3.13951 D2 -0.00389 0.00002 0.00050 0.00145 0.00195 -0.00195 D3 -0.00265 0.00002 0.00008 0.00127 0.00136 -0.00129 D4 3.13937 0.00000 0.00091 0.00016 0.00107 3.14043 D5 -0.00017 0.00000 0.00000 -0.00013 -0.00013 -0.00030 D6 -3.14015 -0.00002 0.00037 -0.00133 -0.00096 -3.14112 D7 3.13983 0.00001 -0.00039 0.00110 0.00071 3.14054 D8 -0.00015 0.00000 -0.00002 -0.00011 -0.00013 -0.00028 D9 0.00443 -0.00002 -0.00049 -0.00133 -0.00182 0.00261 D10 -3.13516 -0.00004 -0.00052 -0.00210 -0.00262 -3.13778 D11 -3.13676 -0.00004 0.00030 -0.00240 -0.00209 -3.13886 D12 0.00684 -0.00005 0.00027 -0.00317 -0.00289 0.00394 D13 -3.13729 -0.00004 0.00031 -0.00254 -0.00223 -3.13952 D14 0.00262 -0.00002 -0.00008 -0.00128 -0.00135 0.00126 D15 0.00352 -0.00002 -0.00050 -0.00126 -0.00176 0.00177 D16 -3.13976 0.00000 -0.00088 0.00000 -0.00088 -3.14064 D17 3.13717 0.00003 0.00051 0.00198 0.00250 3.13966 D18 -0.00274 0.00002 0.00048 0.00129 0.00176 -0.00098 D19 -0.00517 0.00006 -0.00026 0.00320 0.00295 -0.00222 D20 3.13811 0.00004 -0.00029 0.00250 0.00221 3.14032 D21 -3.13892 -0.00005 0.00022 -0.00281 -0.00259 -3.14151 D22 0.00211 -0.00002 -0.00032 -0.00172 -0.00204 0.00007 D23 0.00090 -0.00004 0.00026 -0.00207 -0.00182 -0.00092 D24 -3.14126 0.00000 -0.00029 -0.00098 -0.00127 3.14066 D25 -0.00113 0.00000 0.00000 -0.00001 -0.00001 -0.00114 D26 3.13840 0.00002 0.00004 0.00078 0.00082 3.13922 D27 -3.14099 -0.00002 -0.00003 -0.00073 -0.00076 3.14143 D28 -0.00146 0.00000 0.00000 0.00006 0.00006 -0.00140 D29 3.13853 0.00005 -0.00022 0.00287 0.00265 3.14118 D30 -0.00245 0.00002 0.00032 0.00177 0.00209 -0.00036 D31 -0.00095 0.00004 -0.00025 0.00206 0.00181 0.00086 D32 3.14126 0.00000 0.00029 0.00096 0.00125 -3.14068 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005718 0.001800 NO RMS Displacement 0.001640 0.001200 NO Predicted change in Energy=-2.791666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839919 1.207137 -0.116059 2 6 0 0.505382 1.190463 -0.054437 3 6 0 -0.910681 3.643569 -0.057315 4 6 0 -1.568992 2.470160 -0.117721 5 1 0 -1.426961 0.291648 -0.165572 6 1 0 1.063643 0.254221 -0.050449 7 1 0 -1.442214 4.595247 -0.055808 8 1 0 -2.655289 2.419591 -0.168640 9 6 0 0.559380 3.715440 0.010489 10 6 0 1.173306 4.909369 0.067198 11 1 0 2.245237 5.029722 0.118219 12 1 0 0.643717 5.849971 0.066412 13 6 0 1.302801 2.427659 0.011217 14 6 0 2.643772 2.362332 0.067060 15 1 0 3.284086 3.230495 0.116220 16 1 0 3.193475 1.433341 0.067334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.438167 2.832486 0.000000 4 C 1.458348 2.438167 1.346814 0.000000 5 H 1.088664 2.134050 3.393175 2.183662 0.000000 6 H 2.129765 1.090054 3.922458 3.441755 2.493544 7 H 3.441755 3.922459 1.090055 2.129765 4.305025 8 H 2.183662 3.393176 2.134050 1.088665 2.457019 9 C 2.875002 2.526389 1.473378 2.469236 3.962183 10 C 4.218196 3.780368 2.441466 3.674797 5.304613 11 H 4.917848 4.218628 3.451385 4.599497 6.001243 12 H 4.877538 4.663127 2.701790 4.043897 5.936032 13 C 2.469235 1.473378 2.526389 2.875001 3.470648 14 C 3.674794 2.441465 3.780367 4.218193 4.573042 15 H 4.599494 3.451384 4.218628 4.917845 5.559693 16 H 4.043893 2.701789 4.663126 4.877534 4.765096 6 7 8 9 10 6 H 0.000000 7 H 5.012369 0.000000 8 H 4.305026 2.493543 0.000000 9 C 3.498289 2.187426 3.470649 0.000000 10 C 4.657925 2.637185 4.573046 1.343722 0.000000 11 H 4.922400 3.717035 5.559696 2.140341 1.079873 12 H 5.612701 2.437288 4.765101 2.136928 1.079443 13 C 2.187426 3.498291 3.962183 1.486962 2.485717 14 C 2.637185 4.657927 5.304609 2.485718 2.941032 15 H 3.717035 4.922403 6.001240 2.769544 2.697483 16 H 2.437290 5.612702 5.936027 3.485637 4.020430 11 12 13 14 15 11 H 0.000000 12 H 1.800100 0.000000 13 C 2.769543 3.485636 0.000000 14 C 2.697484 4.020429 1.343722 0.000000 15 H 2.077602 3.719635 2.140341 1.079873 0.000000 16 H 3.719637 5.099793 2.136929 1.079443 1.800100 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848833 -0.729172 -0.000481 2 6 0 -0.690455 -1.416241 0.001638 3 6 0 -0.690451 1.416244 0.000305 4 6 0 -1.848831 0.729176 -0.001347 5 1 0 -2.816229 -1.228506 -0.000887 6 1 0 -0.674903 -2.506182 0.004239 7 1 0 -0.674897 2.506187 0.001616 8 1 0 -2.816225 1.228512 -0.002614 9 6 0 0.620363 0.743481 0.000831 10 6 0 1.750411 1.470513 0.000253 11 1 0 2.740232 1.038795 0.000512 12 1 0 1.761998 2.549894 -0.000537 13 6 0 0.620360 -0.743481 0.000747 14 6 0 1.750404 -1.470519 -0.001495 15 1 0 2.740226 -1.038804 -0.002626 16 1 0 1.761986 -2.549899 -0.002402 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180298 2.3559983 1.3601795 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 186.6696716944 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.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) = 0.872910333000E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-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 0.000012881 0.000112657 0.000016651 2 6 -0.000149676 -0.000049317 0.000012818 3 6 -0.000117424 -0.000104497 0.000012799 4 6 0.000103983 -0.000045240 0.000015779 5 1 0.000023644 -0.000012283 0.000006962 6 1 0.000000028 0.000020676 -0.000037172 7 1 0.000018064 -0.000010560 -0.000036822 8 1 0.000001275 0.000026642 0.000005569 9 6 -0.000069280 0.000376315 -0.000021246 10 6 -0.000059876 -0.000130540 0.000015059 11 1 0.000033598 0.000012079 -0.000001906 12 1 0.000000223 0.000030882 0.000011202 13 6 0.000291789 -0.000248284 -0.000026085 14 6 -0.000143275 0.000013626 0.000017986 15 1 0.000027245 0.000023025 -0.000001962 16 1 0.000026803 -0.000015182 0.000010368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376315 RMS 0.000093778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265838 RMS 0.000044770 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -3.33D-06 DEPred=-2.79D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 3.6844D+00 3.2692D-02 Trust test= 1.19D+00 RLast= 1.09D-02 DXMaxT set to 2.19D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.01480 0.01863 0.02152 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02361 0.02460 0.02649 Eigenvalues --- 0.03069 0.03069 0.03763 0.10997 0.12655 Eigenvalues --- 0.15719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.19768 0.22000 0.23080 0.24451 Eigenvalues --- 0.25000 0.32541 0.33631 0.33702 0.33714 Eigenvalues --- 0.33726 0.33875 0.33875 0.34238 0.41669 Eigenvalues --- 0.42357 0.42756 0.44018 0.46465 0.60481 Eigenvalues --- 0.72974 0.76883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.96236326D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23936 -0.24060 0.00124 Iteration 1 RMS(Cart)= 0.00079678 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00008 0.00015 -0.00016 -0.00002 2.54510 R2 2.75588 -0.00009 -0.00009 -0.00043 -0.00052 2.75535 R3 2.05728 0.00000 0.00015 -0.00007 0.00008 2.05736 R4 2.05990 -0.00002 0.00000 -0.00006 -0.00007 2.05984 R5 2.78428 0.00004 0.00023 -0.00021 0.00002 2.78430 R6 2.54511 -0.00008 0.00015 -0.00016 -0.00001 2.54510 R7 2.05990 -0.00002 0.00000 -0.00007 -0.00007 2.05984 R8 2.78428 0.00004 0.00023 -0.00021 0.00002 2.78430 R9 2.05728 0.00000 0.00015 -0.00007 0.00008 2.05736 R10 2.53927 -0.00009 -0.00009 -0.00016 -0.00025 2.53902 R11 2.80995 0.00027 0.00025 0.00079 0.00104 2.81099 R12 2.04066 0.00003 0.00019 -0.00005 0.00014 2.04081 R13 2.03985 0.00003 0.00011 -0.00002 0.00010 2.03995 R14 2.53927 -0.00009 -0.00009 -0.00016 -0.00025 2.53902 R15 2.04066 0.00003 0.00019 -0.00005 0.00014 2.04081 R16 2.03985 0.00003 0.00011 -0.00002 0.00010 2.03995 A1 2.10615 0.00004 0.00008 0.00004 0.00012 2.10627 A2 2.12975 -0.00005 -0.00022 -0.00029 -0.00051 2.12923 A3 2.04729 0.00001 0.00014 0.00025 0.00039 2.04768 A4 2.12042 0.00000 0.00000 -0.00008 -0.00008 2.12034 A5 2.13206 0.00002 -0.00007 0.00016 0.00010 2.13215 A6 2.03071 -0.00002 0.00007 -0.00008 -0.00002 2.03069 A7 2.12042 0.00000 0.00000 -0.00008 -0.00008 2.12034 A8 2.13206 0.00002 -0.00007 0.00016 0.00010 2.13215 A9 2.03071 -0.00002 0.00007 -0.00008 -0.00002 2.03069 A10 2.10615 0.00004 0.00008 0.00004 0.00012 2.10627 A11 2.04729 0.00001 0.00014 0.00025 0.00039 2.04768 A12 2.12974 -0.00005 -0.00022 -0.00029 -0.00051 2.12923 A13 2.09571 0.00006 -0.00002 0.00041 0.00039 2.09610 A14 2.04498 -0.00006 -0.00001 -0.00021 -0.00022 2.04476 A15 2.14249 0.00000 0.00003 -0.00020 -0.00017 2.14232 A16 2.15861 0.00000 0.00021 -0.00010 0.00011 2.15873 A17 2.15323 0.00002 0.00012 0.00001 0.00014 2.15336 A18 1.97135 -0.00002 -0.00033 0.00008 -0.00025 1.97110 A19 2.04498 -0.00006 -0.00001 -0.00020 -0.00022 2.04476 A20 2.09571 0.00006 -0.00002 0.00041 0.00039 2.09610 A21 2.14249 0.00000 0.00003 -0.00020 -0.00017 2.14232 A22 2.15861 0.00000 0.00021 -0.00010 0.00011 2.15873 A23 2.15323 0.00002 0.00012 0.00001 0.00014 2.15336 A24 1.97135 -0.00002 -0.00033 0.00008 -0.00025 1.97110 D1 3.13951 0.00002 0.00054 0.00054 0.00108 3.14059 D2 -0.00195 0.00001 0.00046 0.00061 0.00106 -0.00088 D3 -0.00129 0.00001 0.00032 0.00042 0.00075 -0.00054 D4 3.14043 0.00001 0.00024 0.00049 0.00073 3.14116 D5 -0.00030 0.00000 -0.00003 -0.00002 -0.00005 -0.00035 D6 -3.14112 -0.00001 -0.00024 -0.00013 -0.00037 -3.14149 D7 3.14054 0.00001 0.00018 0.00009 0.00027 3.14080 D8 -0.00028 0.00000 -0.00003 -0.00002 -0.00005 -0.00033 D9 0.00261 -0.00001 -0.00043 -0.00056 -0.00099 0.00162 D10 -3.13778 -0.00002 -0.00062 -0.00114 -0.00176 -3.13954 D11 -3.13886 -0.00002 -0.00051 -0.00050 -0.00101 -3.13986 D12 0.00394 -0.00003 -0.00070 -0.00108 -0.00178 0.00216 D13 -3.13952 -0.00002 -0.00054 -0.00051 -0.00105 -3.14057 D14 0.00126 -0.00001 -0.00032 -0.00040 -0.00072 0.00054 D15 0.00177 -0.00001 -0.00041 -0.00059 -0.00100 0.00077 D16 -3.14064 -0.00001 -0.00019 -0.00047 -0.00066 -3.14130 D17 3.13966 0.00002 0.00059 0.00113 0.00171 3.14138 D18 -0.00098 0.00001 0.00041 0.00059 0.00100 0.00002 D19 -0.00222 0.00003 0.00071 0.00106 0.00177 -0.00045 D20 3.14032 0.00002 0.00054 0.00052 0.00105 3.14137 D21 -3.14151 0.00000 -0.00062 0.00030 -0.00032 3.14136 D22 0.00007 0.00000 -0.00048 0.00024 -0.00025 -0.00018 D23 -0.00092 0.00001 -0.00044 0.00087 0.00043 -0.00048 D24 3.14066 0.00001 -0.00030 0.00080 0.00051 3.14116 D25 -0.00114 0.00000 0.00000 -0.00002 -0.00002 -0.00116 D26 3.13922 0.00001 0.00019 0.00057 0.00077 3.13998 D27 3.14143 -0.00001 -0.00018 -0.00058 -0.00076 3.14067 D28 -0.00140 0.00000 0.00001 0.00002 0.00004 -0.00137 D29 3.14118 0.00000 0.00064 -0.00028 0.00036 3.14153 D30 -0.00036 0.00000 0.00049 -0.00019 0.00031 -0.00005 D31 0.00086 -0.00001 0.00044 -0.00090 -0.00046 0.00040 D32 -3.14068 -0.00001 0.00029 -0.00080 -0.00051 -3.14119 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003179 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-4.404364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840060 1.207216 -0.115564 2 6 0 0.505284 1.190409 -0.055108 3 6 0 -0.910777 3.643509 -0.057973 4 6 0 -1.568994 2.470000 -0.117249 5 1 0 -1.426797 0.291444 -0.164387 6 1 0 1.063384 0.254110 -0.052131 7 1 0 -1.442436 4.595076 -0.057488 8 1 0 -2.655381 2.419840 -0.167548 9 6 0 0.559279 3.715699 0.009833 10 6 0 1.173315 4.909385 0.067388 11 1 0 2.245314 5.029673 0.118744 12 1 0 0.643971 5.850184 0.067100 13 6 0 1.302978 2.427441 0.010539 14 6 0 2.643792 2.362332 0.067243 15 1 0 3.284082 3.230586 0.116765 16 1 0 3.193790 1.433458 0.067983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346807 0.000000 3 C 2.438000 2.832479 0.000000 4 C 1.458070 2.437999 1.346807 0.000000 5 H 1.088707 2.133780 3.393220 2.183700 0.000000 6 H 2.129680 1.090019 3.922419 3.441485 2.492990 7 H 3.441486 3.922420 1.090019 2.129680 4.304988 8 H 2.183700 3.393220 2.133780 1.088707 2.457539 9 C 2.875128 2.526702 1.473389 2.469304 3.962370 10 C 4.218199 3.780483 2.441638 3.674908 5.304685 11 H 4.917887 4.218753 3.451606 4.599626 6.001281 12 H 4.877793 4.663440 2.702277 4.044360 5.936435 13 C 2.469304 1.473389 2.526702 2.875128 3.470555 14 C 3.674907 2.441637 3.780483 4.218198 4.572956 15 H 4.599625 3.451606 4.218753 4.917886 5.559675 16 H 4.044358 2.702276 4.663439 4.877791 4.765293 6 7 8 9 10 6 H 0.000000 7 H 5.012300 0.000000 8 H 4.304988 2.492990 0.000000 9 C 3.498651 2.187396 3.470555 0.000000 10 C 4.658106 2.637525 4.572957 1.343591 0.000000 11 H 4.922616 3.717449 5.559676 2.140350 1.079948 12 H 5.613035 2.438014 4.765296 2.136932 1.079494 13 C 2.187396 3.498652 3.962370 1.487514 2.485978 14 C 2.637525 4.658107 5.304683 2.485979 2.941051 15 H 3.717450 4.922618 6.001280 2.769714 2.697432 16 H 2.438015 5.613036 5.936432 3.486066 4.020497 11 12 13 14 15 11 H 0.000000 12 H 1.800056 0.000000 13 C 2.769714 3.486066 0.000000 14 C 2.697432 4.020496 1.343591 0.000000 15 H 2.077440 3.719535 2.140350 1.079948 0.000000 16 H 3.719536 5.099907 2.136932 1.079494 1.800057 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848860 -0.729034 0.000056 2 6 0 -0.690570 -1.416239 0.001063 3 6 0 -0.690568 1.416240 -0.000261 4 6 0 -1.848859 0.729036 -0.000835 5 1 0 -2.816098 -1.228768 0.000294 6 1 0 -0.675235 -2.506148 0.002665 7 1 0 -0.675233 2.506151 0.000036 8 1 0 -2.816096 1.228771 -0.001530 9 6 0 0.620401 0.743757 0.000316 10 6 0 1.750466 1.470524 0.000631 11 1 0 2.740330 1.038717 0.001266 12 1 0 1.762388 2.549952 0.000322 13 6 0 0.620400 -0.743757 0.000211 14 6 0 1.750463 -1.470526 -0.001119 15 1 0 2.740327 -1.038721 -0.001850 16 1 0 1.762383 -2.549954 -0.001576 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178964 2.3558288 1.3600985 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 186.6667378657 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905659079E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080311 -0.000067339 0.000011530 2 6 -0.000073916 -0.000000958 0.000004703 3 6 -0.000037736 -0.000063557 0.000003208 4 6 -0.000018215 0.000103400 0.000011880 5 1 -0.000006841 0.000010868 -0.000001008 6 1 0.000017273 0.000006023 -0.000018633 7 1 0.000013870 0.000011843 -0.000018087 8 1 0.000006037 -0.000011389 -0.000001084 9 6 0.000026040 -0.000022375 -0.000005419 10 6 -0.000001130 -0.000004652 0.000009886 11 1 0.000002424 -0.000003335 -0.000005575 12 1 -0.000000287 0.000005741 0.000005107 13 6 -0.000006504 0.000033658 -0.000006143 14 6 -0.000004489 0.000001525 0.000010182 15 1 -0.000001723 0.000003690 -0.000005412 16 1 0.000004885 -0.000003145 0.000004865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103400 RMS 0.000028061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058824 RMS 0.000013456 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.67D-07 DEPred=-4.40D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.35D-03 DXMaxT set to 2.19D+00 ITU= 0 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.01181 0.01780 0.02152 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02416 0.02460 0.02647 Eigenvalues --- 0.03069 0.03069 0.03773 0.11650 0.13146 Eigenvalues --- 0.15537 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.19645 0.22000 0.23207 0.24450 Eigenvalues --- 0.25000 0.32471 0.33631 0.33714 0.33726 Eigenvalues --- 0.33869 0.33875 0.33875 0.34396 0.41618 Eigenvalues --- 0.42357 0.43997 0.46465 0.46933 0.60481 Eigenvalues --- 0.72975 0.76257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.81711016D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03355 0.00016 -0.04696 0.01325 Iteration 1 RMS(Cart)= 0.00028882 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 -0.00004 -0.00003 -0.00005 -0.00008 2.54502 R2 2.75535 0.00006 0.00001 0.00012 0.00013 2.75548 R3 2.05736 -0.00001 0.00001 0.00000 0.00002 2.05737 R4 2.05984 0.00000 0.00000 0.00001 0.00001 2.05984 R5 2.78430 0.00001 0.00005 0.00005 0.00010 2.78440 R6 2.54510 -0.00004 -0.00003 -0.00005 -0.00008 2.54502 R7 2.05984 0.00000 0.00000 0.00001 0.00001 2.05984 R8 2.78430 0.00001 0.00005 0.00005 0.00010 2.78440 R9 2.05736 -0.00001 0.00001 0.00000 0.00002 2.05737 R10 2.53902 0.00000 -0.00003 -0.00001 -0.00004 2.53898 R11 2.81099 -0.00004 0.00005 -0.00009 -0.00004 2.81095 R12 2.04081 0.00000 0.00003 0.00004 0.00007 2.04087 R13 2.03995 0.00001 0.00002 0.00005 0.00007 2.04001 R14 2.53902 0.00000 -0.00003 -0.00001 -0.00004 2.53898 R15 2.04081 0.00000 0.00003 0.00004 0.00007 2.04087 R16 2.03995 0.00001 0.00002 0.00005 0.00007 2.04001 A1 2.10627 -0.00001 0.00001 -0.00001 0.00000 2.10627 A2 2.12923 0.00002 -0.00003 0.00010 0.00007 2.12930 A3 2.04768 -0.00001 0.00002 -0.00009 -0.00007 2.04761 A4 2.12034 0.00002 0.00000 0.00014 0.00014 2.12047 A5 2.13215 0.00000 0.00000 -0.00001 0.00000 2.13215 A6 2.03069 -0.00002 0.00000 -0.00013 -0.00013 2.03056 A7 2.12034 0.00002 0.00000 0.00014 0.00014 2.12047 A8 2.13215 0.00000 0.00000 -0.00001 0.00000 2.13215 A9 2.03069 -0.00002 0.00000 -0.00013 -0.00013 2.03056 A10 2.10627 -0.00001 0.00001 -0.00001 0.00000 2.10627 A11 2.04768 -0.00001 0.00002 -0.00009 -0.00007 2.04761 A12 2.12923 0.00002 -0.00003 0.00010 0.00007 2.12930 A13 2.09610 0.00001 0.00002 -0.00003 -0.00002 2.09609 A14 2.04476 0.00000 -0.00002 0.00002 0.00000 2.04476 A15 2.14232 -0.00001 0.00000 0.00002 0.00001 2.14233 A16 2.15873 -0.00001 0.00001 0.00001 0.00002 2.15874 A17 2.15336 0.00001 0.00001 0.00008 0.00009 2.15346 A18 1.97110 0.00000 -0.00002 -0.00009 -0.00011 1.97099 A19 2.04476 0.00000 -0.00002 0.00002 0.00000 2.04476 A20 2.09610 0.00001 0.00002 -0.00003 -0.00002 2.09609 A21 2.14232 -0.00001 0.00000 0.00002 0.00001 2.14233 A22 2.15873 -0.00001 0.00001 0.00001 0.00002 2.15874 A23 2.15336 0.00001 0.00001 0.00008 0.00009 2.15346 A24 1.97110 0.00000 -0.00002 -0.00009 -0.00011 1.97099 D1 3.14059 0.00001 0.00018 0.00042 0.00060 3.14120 D2 -0.00088 0.00001 0.00000 0.00043 0.00043 -0.00045 D3 -0.00054 0.00000 0.00005 0.00024 0.00030 -0.00025 D4 3.14116 0.00000 -0.00012 0.00025 0.00013 3.14129 D5 -0.00035 0.00000 -0.00001 0.00000 0.00000 -0.00035 D6 -3.14149 -0.00001 -0.00012 -0.00018 -0.00030 3.14140 D7 3.14080 0.00001 0.00011 0.00018 0.00029 3.14109 D8 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D9 0.00162 -0.00001 0.00000 -0.00042 -0.00041 0.00121 D10 -3.13954 -0.00001 -0.00004 -0.00047 -0.00051 -3.14005 D11 -3.13986 -0.00001 -0.00017 -0.00041 -0.00057 -3.14044 D12 0.00216 -0.00001 -0.00021 -0.00046 -0.00068 0.00149 D13 -3.14057 -0.00001 -0.00017 -0.00041 -0.00059 -3.14116 D14 0.00054 0.00000 -0.00005 -0.00022 -0.00028 0.00027 D15 0.00077 -0.00001 0.00001 -0.00044 -0.00043 0.00034 D16 -3.14130 0.00000 0.00013 -0.00025 -0.00012 -3.14142 D17 3.14138 0.00001 0.00004 0.00047 0.00051 -3.14130 D18 0.00002 0.00001 0.00000 0.00042 0.00042 0.00044 D19 -0.00045 0.00001 0.00021 0.00045 0.00066 0.00021 D20 3.14137 0.00001 0.00017 0.00040 0.00057 -3.14124 D21 3.14136 0.00000 -0.00014 0.00029 0.00014 3.14150 D22 -0.00018 0.00000 -0.00001 0.00018 0.00016 -0.00001 D23 -0.00048 0.00001 -0.00010 0.00034 0.00024 -0.00024 D24 3.14116 0.00000 0.00003 0.00023 0.00026 3.14142 D25 -0.00116 0.00000 0.00000 0.00000 -0.00001 -0.00117 D26 3.13998 0.00000 0.00005 0.00005 0.00010 3.14008 D27 3.14067 0.00000 -0.00004 -0.00005 -0.00010 3.14057 D28 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00136 D29 3.14153 0.00000 0.00015 -0.00028 -0.00013 3.14140 D30 -0.00005 0.00000 0.00002 -0.00016 -0.00015 -0.00020 D31 0.00040 -0.00001 0.00010 -0.00034 -0.00024 0.00016 D32 -3.14119 0.00000 -0.00003 -0.00022 -0.00026 -3.14144 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001357 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-5.013924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4581 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,6) 1.09 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3436 -DE/DX = 0.0 ! ! R11 R(9,13) 1.4875 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0799 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3436 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6803 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.996 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.3237 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.4864 -DE/DX = 0.0 ! ! A5 A(1,2,13) 122.1634 -DE/DX = 0.0 ! ! A6 A(6,2,13) 116.3502 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.4864 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.1634 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.3502 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6803 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.3237 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.996 -DE/DX = 0.0 ! ! A13 A(3,9,10) 120.0978 -DE/DX = 0.0 ! ! A14 A(3,9,13) 117.1563 -DE/DX = 0.0 ! ! A15 A(10,9,13) 122.7459 -DE/DX = 0.0 ! ! A16 A(9,10,11) 123.6859 -DE/DX = 0.0 ! ! A17 A(9,10,12) 123.3787 -DE/DX = 0.0 ! ! A18 A(11,10,12) 112.9354 -DE/DX = 0.0 ! ! A19 A(2,13,9) 117.1563 -DE/DX = 0.0 ! ! A20 A(2,13,14) 120.0978 -DE/DX = 0.0 ! ! A21 A(9,13,14) 122.746 -DE/DX = 0.0 ! ! A22 A(13,14,15) 123.6859 -DE/DX = 0.0 ! ! A23 A(13,14,16) 123.3787 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9354 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9428 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -0.0507 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0311 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.9755 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0202 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 180.0059 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.9548 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.019 -DE/DX = 0.0 ! ! D9 D(1,2,13,9) 0.0929 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) -179.8822 -DE/DX = 0.0 ! ! D11 D(6,2,13,9) -179.9009 -DE/DX = 0.0 ! ! D12 D(6,2,13,14) 0.124 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.9414 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0312 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.0441 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -179.9833 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -180.0123 -DE/DX = 0.0 ! ! D18 D(4,3,9,13) 0.0013 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) -0.0261 -DE/DX = 0.0 ! ! D20 D(7,3,9,13) -180.0125 -DE/DX = 0.0 ! ! D21 D(3,9,10,11) 179.9866 -DE/DX = 0.0 ! ! D22 D(3,9,10,12) -0.0103 -DE/DX = 0.0 ! ! D23 D(13,9,10,11) -0.0277 -DE/DX = 0.0 ! ! D24 D(13,9,10,12) 179.9754 -DE/DX = 0.0 ! ! D25 D(3,9,13,2) -0.0666 -DE/DX = 0.0 ! ! D26 D(3,9,13,14) 179.9078 -DE/DX = 0.0 ! ! D27 D(10,9,13,2) 179.9474 -DE/DX = 0.0 ! ! D28 D(10,9,13,14) -0.0782 -DE/DX = 0.0 ! ! D29 D(2,13,14,15) 179.9966 -DE/DX = 0.0 ! ! D30 D(2,13,14,16) -0.003 -DE/DX = 0.0 ! ! D31 D(9,13,14,15) 0.0229 -DE/DX = 0.0 ! ! D32 D(9,13,14,16) -179.9767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840060 1.207216 -0.115564 2 6 0 0.505284 1.190409 -0.055108 3 6 0 -0.910777 3.643509 -0.057973 4 6 0 -1.568994 2.470000 -0.117249 5 1 0 -1.426797 0.291444 -0.164387 6 1 0 1.063384 0.254110 -0.052131 7 1 0 -1.442436 4.595076 -0.057488 8 1 0 -2.655381 2.419840 -0.167548 9 6 0 0.559279 3.715699 0.009833 10 6 0 1.173315 4.909385 0.067388 11 1 0 2.245314 5.029673 0.118744 12 1 0 0.643971 5.850184 0.067100 13 6 0 1.302978 2.427441 0.010539 14 6 0 2.643792 2.362332 0.067243 15 1 0 3.284082 3.230586 0.116765 16 1 0 3.193790 1.433458 0.067983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346807 0.000000 3 C 2.438000 2.832479 0.000000 4 C 1.458070 2.437999 1.346807 0.000000 5 H 1.088707 2.133780 3.393220 2.183700 0.000000 6 H 2.129680 1.090019 3.922419 3.441485 2.492990 7 H 3.441486 3.922420 1.090019 2.129680 4.304988 8 H 2.183700 3.393220 2.133780 1.088707 2.457539 9 C 2.875128 2.526702 1.473389 2.469304 3.962370 10 C 4.218199 3.780483 2.441638 3.674908 5.304685 11 H 4.917887 4.218753 3.451606 4.599626 6.001281 12 H 4.877793 4.663440 2.702277 4.044360 5.936435 13 C 2.469304 1.473389 2.526702 2.875128 3.470555 14 C 3.674907 2.441637 3.780483 4.218198 4.572956 15 H 4.599625 3.451606 4.218753 4.917886 5.559675 16 H 4.044358 2.702276 4.663439 4.877791 4.765293 6 7 8 9 10 6 H 0.000000 7 H 5.012300 0.000000 8 H 4.304988 2.492990 0.000000 9 C 3.498651 2.187396 3.470555 0.000000 10 C 4.658106 2.637525 4.572957 1.343591 0.000000 11 H 4.922616 3.717449 5.559676 2.140350 1.079948 12 H 5.613035 2.438014 4.765296 2.136932 1.079494 13 C 2.187396 3.498652 3.962370 1.487514 2.485978 14 C 2.637525 4.658107 5.304683 2.485979 2.941051 15 H 3.717450 4.922618 6.001280 2.769714 2.697432 16 H 2.438015 5.613036 5.936432 3.486066 4.020497 11 12 13 14 15 11 H 0.000000 12 H 1.800056 0.000000 13 C 2.769714 3.486066 0.000000 14 C 2.697432 4.020496 1.343591 0.000000 15 H 2.077440 3.719535 2.140350 1.079948 0.000000 16 H 3.719536 5.099907 2.136932 1.079494 1.800057 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848860 -0.729034 0.000056 2 6 0 -0.690570 -1.416239 0.001063 3 6 0 -0.690568 1.416240 -0.000261 4 6 0 -1.848859 0.729036 -0.000835 5 1 0 -2.816098 -1.228768 0.000294 6 1 0 -0.675235 -2.506148 0.002665 7 1 0 -0.675233 2.506151 0.000036 8 1 0 -2.816096 1.228771 -0.001530 9 6 0 0.620401 0.743757 0.000316 10 6 0 1.750466 1.470524 0.000631 11 1 0 2.740330 1.038717 0.001266 12 1 0 1.762388 2.549952 0.000322 13 6 0 0.620400 -0.743757 0.000211 14 6 0 1.750463 -1.470526 -0.001119 15 1 0 2.740327 -1.038721 -0.001850 16 1 0 1.762383 -2.549954 -0.001576 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178964 2.3558288 1.3600985 ********************************************************************** 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 -- -1.08632 -1.00941 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39491 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17106 0.19247 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21791 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00941 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.33432 0.36960 0.17343 0.28917 0.28444 2 1PX 0.11560 0.02837 0.08437 0.07218 -0.19076 3 1PY 0.04675 0.06065 -0.11961 -0.18983 0.12397 4 1PZ 0.00003 0.00001 0.00010 0.00019 -0.00014 5 2 C 1S 0.35015 0.13717 0.37810 0.28295 -0.21157 6 1PX 0.00344 -0.17979 0.03913 -0.19294 -0.15745 7 1PY 0.11791 0.05532 0.00094 0.01403 -0.01200 8 1PZ -0.00013 -0.00004 -0.00007 0.00001 -0.00006 9 3 C 1S 0.35014 0.13717 -0.37810 -0.28295 -0.21157 10 1PX 0.00344 -0.17979 -0.03913 0.19294 -0.15745 11 1PY -0.11791 -0.05532 0.00094 0.01403 0.01200 12 1PZ 0.00002 -0.00006 -0.00002 0.00011 -0.00008 13 4 C 1S 0.33432 0.36960 -0.17343 -0.28917 0.28444 14 1PX 0.11560 0.02837 -0.08437 -0.07218 -0.19076 15 1PY -0.04675 -0.06065 -0.11961 -0.18983 -0.12397 16 1PZ 0.00012 0.00009 -0.00002 0.00003 -0.00002 17 5 H 1S 0.09873 0.14314 0.06984 0.14224 0.19342 18 6 H 1S 0.10973 0.03186 0.17482 0.11647 -0.08730 19 7 H 1S 0.10973 0.03186 -0.17482 -0.11647 -0.08730 20 8 H 1S 0.09873 0.14314 -0.06984 -0.14224 0.19342 21 9 C 1S 0.39196 -0.30084 -0.30432 0.14476 -0.16612 22 1PX -0.05119 -0.18268 0.00277 0.16520 0.24533 23 1PY -0.04421 0.01644 -0.20405 0.09604 0.06974 24 1PZ -0.00004 -0.00002 0.00001 0.00011 0.00003 25 10 C 1S 0.18951 -0.33459 -0.30697 0.34883 0.29555 26 1PX -0.08808 0.06597 0.11075 -0.03692 0.10975 27 1PY -0.06202 0.08584 0.00853 -0.00932 0.00963 28 1PZ -0.00003 0.00003 0.00003 0.00001 0.00002 29 11 H 1S 0.06829 -0.14965 -0.09083 0.13843 0.19990 30 12 H 1S 0.06310 -0.11401 -0.13961 0.15522 0.14322 31 13 C 1S 0.39196 -0.30084 0.30432 -0.14476 -0.16612 32 1PX -0.05119 -0.18268 -0.00277 -0.16520 0.24533 33 1PY 0.04421 -0.01644 -0.20405 0.09604 -0.06974 34 1PZ -0.00002 0.00012 -0.00006 0.00020 -0.00021 35 14 C 1S 0.18951 -0.33459 0.30697 -0.34883 0.29555 36 1PX -0.08808 0.06597 -0.11075 0.03692 0.10975 37 1PY 0.06202 -0.08584 0.00853 -0.00932 -0.00963 38 1PZ 0.00009 -0.00011 0.00011 -0.00003 -0.00009 39 15 H 1S 0.06829 -0.14965 0.09083 -0.13843 0.19990 40 16 H 1S 0.06310 -0.11401 0.13961 -0.15522 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.09114 -0.23900 -0.02954 0.02955 0.18603 2 1PX 0.10720 0.08585 0.35385 -0.11239 -0.14402 3 1PY -0.20442 0.14438 0.13966 0.30645 -0.08106 4 1PZ 0.00021 -0.00010 -0.00002 -0.00041 -0.00009 5 2 C 1S 0.27468 0.14275 -0.00850 -0.07177 -0.17404 6 1PX -0.03767 0.28508 -0.06657 0.28400 -0.02426 7 1PY -0.20852 -0.01810 0.28321 0.09931 0.22000 8 1PZ 0.00018 0.00009 -0.00032 -0.00024 -0.00050 9 3 C 1S 0.27468 -0.14275 -0.00850 -0.07177 0.17404 10 1PX -0.03767 -0.28508 -0.06657 0.28400 0.02425 11 1PY 0.20852 -0.01810 -0.28321 -0.09931 0.22000 12 1PZ 0.00000 -0.00015 -0.00005 0.00013 0.00005 13 4 C 1S -0.09114 0.23900 -0.02954 0.02955 -0.18603 14 1PX 0.10720 -0.08585 0.35385 -0.11239 0.14402 15 1PY 0.20442 0.14438 -0.13966 -0.30645 -0.08106 16 1PZ 0.00001 -0.00012 0.00020 -0.00001 0.00014 17 5 H 1S -0.04308 -0.19636 -0.26436 -0.01021 0.20805 18 6 H 1S 0.25026 0.07862 -0.18662 -0.09016 -0.24466 19 7 H 1S 0.25026 -0.07862 -0.18662 -0.09016 0.24466 20 8 H 1S -0.04308 0.19636 -0.26436 -0.01021 -0.20805 21 9 C 1S -0.22574 -0.19672 -0.09984 0.02534 -0.21253 22 1PX -0.03482 0.16371 -0.13663 -0.17003 -0.14839 23 1PY 0.30886 -0.11170 -0.08503 0.25913 -0.08050 24 1PZ 0.00000 0.00013 -0.00006 -0.00005 -0.00018 25 10 C 1S 0.17154 0.25638 0.08906 0.03316 0.03287 26 1PX 0.05835 0.21609 0.26018 -0.18578 0.26356 27 1PY 0.17951 0.06773 0.09450 0.29036 0.24922 28 1PZ 0.00001 0.00011 0.00007 -0.00011 0.00000 29 11 H 1S 0.07728 0.21248 0.18365 -0.17969 0.11029 30 12 H 1S 0.18708 0.16678 0.10411 0.19942 0.19280 31 13 C 1S -0.22574 0.19672 -0.09984 0.02534 0.21253 32 1PX -0.03482 -0.16371 -0.13663 -0.17003 0.14839 33 1PY -0.30886 -0.11170 0.08503 -0.25913 -0.08050 34 1PZ 0.00001 0.00025 -0.00006 -0.00003 -0.00038 35 14 C 1S 0.17154 -0.25638 0.08906 0.03316 -0.03287 36 1PX 0.05835 -0.21609 0.26018 -0.18578 -0.26356 37 1PY -0.17951 0.06773 -0.09450 -0.29036 0.24923 38 1PZ -0.00009 0.00028 -0.00037 0.00001 0.00025 39 15 H 1S 0.07728 -0.21248 0.18365 -0.17969 -0.11029 40 16 H 1S 0.18708 -0.16678 0.10411 0.19942 -0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02983 -0.05117 -0.06317 0.00015 -0.01583 2 1PX 0.30926 -0.28032 0.13718 0.00024 0.01300 3 1PY 0.02597 -0.07383 0.01610 0.00332 -0.39485 4 1PZ -0.00018 0.00031 -0.00042 0.35649 0.00284 5 2 C 1S 0.06601 0.02589 0.07050 0.00047 -0.07026 6 1PX -0.03285 0.20803 -0.10468 0.00112 -0.19900 7 1PY 0.45480 -0.05466 -0.10544 -0.00067 0.16519 8 1PZ -0.00080 0.00057 -0.00030 0.36467 0.00224 9 3 C 1S -0.06601 0.02588 -0.07050 0.00029 -0.07026 10 1PX 0.03285 0.20803 0.10468 0.00089 -0.19900 11 1PY 0.45480 0.05467 -0.10544 0.00128 -0.16519 12 1PZ 0.00002 0.00041 -0.00064 0.36467 0.00238 13 4 C 1S -0.02983 -0.05117 0.06317 0.00016 -0.01583 14 1PX -0.30925 -0.28032 -0.13718 -0.00003 0.01300 15 1PY 0.02597 0.07383 0.01610 -0.00287 0.39485 16 1PZ -0.00026 0.00009 -0.00070 0.35649 0.00236 17 5 H 1S -0.19262 0.18439 -0.13438 -0.00120 0.12226 18 6 H 1S -0.29604 0.06028 0.10458 0.00113 -0.16444 19 7 H 1S 0.29604 0.06029 -0.10458 0.00121 -0.16444 20 8 H 1S 0.19261 0.18439 0.13438 -0.00109 0.12226 21 9 C 1S -0.04422 0.05559 -0.00976 -0.00062 0.06536 22 1PX 0.17426 -0.31507 -0.15108 0.00009 0.01680 23 1PY 0.01939 -0.23684 0.04274 0.00129 -0.17637 24 1PZ 0.00003 0.00036 -0.00095 0.41186 0.00283 25 10 C 1S -0.02311 -0.02341 -0.03965 -0.00027 0.02882 26 1PX -0.14710 0.33687 -0.17552 -0.00007 -0.13749 27 1PY -0.02966 0.12035 0.45639 -0.00097 0.29343 28 1PZ -0.00008 0.00037 -0.00079 0.26509 0.00170 29 11 H 1S -0.09667 0.18689 -0.24684 0.00037 -0.18451 30 12 H 1S -0.02606 0.08298 0.30748 -0.00090 0.23303 31 13 C 1S 0.04422 0.05559 0.00976 -0.00029 0.06536 32 1PX -0.17425 -0.31508 0.15108 0.00061 0.01680 33 1PY 0.01938 0.23684 0.04274 -0.00123 0.17637 34 1PZ -0.00014 0.00075 -0.00083 0.41186 0.00268 35 14 C 1S 0.02311 -0.02341 0.03965 -0.00002 0.02882 36 1PX 0.14709 0.33687 0.17553 0.00136 -0.13748 37 1PY -0.02966 -0.12035 0.45638 0.00273 -0.29342 38 1PZ -0.00034 -0.00013 -0.00043 0.26509 0.00172 39 15 H 1S 0.09667 0.18689 0.24684 0.00162 -0.18450 40 16 H 1S 0.02605 0.08298 -0.30748 -0.00211 0.23303 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39491 -0.31569 1 1 C 1S 0.02576 -0.01977 -0.00012 0.00008 -0.00001 2 1PX -0.29245 -0.06092 -0.00030 0.00002 -0.00017 3 1PY 0.00805 -0.28086 0.00021 -0.00006 0.00031 4 1PZ -0.00043 -0.00009 0.44476 0.26133 0.32265 5 2 C 1S 0.02339 0.02987 0.00007 -0.00002 -0.00002 6 1PX 0.34210 0.11536 0.00024 -0.00001 -0.00003 7 1PY 0.04988 0.29124 0.00051 0.00106 0.00046 8 1PZ -0.00024 -0.00080 0.22551 0.43017 0.36643 9 3 C 1S -0.02339 0.02987 -0.00003 0.00009 -0.00002 10 1PX -0.34210 0.11536 -0.00006 0.00046 0.00014 11 1PY 0.04988 -0.29125 -0.00018 -0.00013 0.00012 12 1PZ -0.00059 0.00046 0.22551 -0.43017 -0.36643 13 4 C 1S -0.02576 -0.01977 -0.00007 -0.00006 0.00000 14 1PX 0.29245 -0.06092 -0.00031 0.00002 0.00022 15 1PY 0.00805 0.28086 0.00037 0.00016 -0.00013 16 1PZ -0.00020 0.00002 0.44477 -0.26132 -0.32265 17 5 H 1S 0.23258 0.14929 0.00016 0.00012 0.00008 18 6 H 1S -0.02504 -0.24150 -0.00013 -0.00042 0.00004 19 7 H 1S 0.02504 -0.24150 -0.00017 -0.00015 0.00004 20 8 H 1S -0.23258 0.14929 0.00010 0.00016 -0.00006 21 9 C 1S -0.06392 -0.02319 -0.00005 -0.00011 -0.00008 22 1PX 0.29201 -0.12193 0.00010 -0.00002 -0.00002 23 1PY -0.01289 0.37181 0.00034 0.00040 0.00010 24 1PZ -0.00026 0.00088 -0.36023 -0.34973 0.23234 25 10 C 1S 0.03692 0.02482 0.00008 0.00000 0.00002 26 1PX -0.30499 0.02258 0.00015 0.00026 -0.00024 27 1PY 0.06925 -0.20302 -0.00039 -0.00032 0.00009 28 1PZ -0.00049 0.00091 -0.34865 -0.35264 0.45567 29 11 H 1S -0.21113 0.11553 0.00013 0.00016 0.00000 30 12 H 1S 0.07534 -0.16745 -0.00022 -0.00020 -0.00003 31 13 C 1S 0.06392 -0.02319 -0.00005 0.00003 0.00002 32 1PX -0.29201 -0.12193 -0.00053 0.00020 -0.00019 33 1PY -0.01289 -0.37181 -0.00029 -0.00046 0.00002 34 1PZ 0.00017 0.00021 -0.36024 0.34973 -0.23234 35 14 C 1S -0.03692 0.02482 -0.00002 0.00005 0.00008 36 1PX 0.30499 0.02258 -0.00032 0.00017 -0.00051 37 1PY 0.06925 0.20302 0.00022 -0.00013 0.00026 38 1PZ -0.00035 0.00025 -0.34866 0.35263 -0.45567 39 15 H 1S 0.21113 0.11553 0.00006 -0.00005 -0.00001 40 16 H 1S -0.07534 -0.16745 -0.00009 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6 1 C 4.138154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849268 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.849268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937878 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843599 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 3.937878 0.000000 0.000000 0.000000 14 C 0.000000 4.366008 0.000000 0.000000 15 H 0.000000 0.000000 0.841794 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138154 2 C -0.169426 3 C -0.169426 4 C -0.138154 5 H 0.146128 6 H 0.150732 7 H 0.150732 8 H 0.146128 9 C 0.062122 10 C -0.366008 11 H 0.158206 12 H 0.156401 13 C 0.062122 14 C -0.366008 15 H 0.158206 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007973 2 C -0.018694 3 C -0.018694 4 C 0.007974 9 C 0.062122 10 C -0.051402 13 C 0.062122 14 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0006 Tot= 0.2470 N-N= 1.866667378657D+02 E-N=-3.231305395506D+02 KE=-2.480822275685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086324 -1.081326 2 O -1.009413 -1.000126 3 O -0.986901 -0.982693 4 O -0.899553 -0.888586 5 O -0.832935 -0.832207 6 O -0.764125 -0.752322 7 O -0.716568 -0.712472 8 O -0.625622 -0.604291 9 O -0.602202 -0.556582 10 O -0.589330 -0.589830 11 O -0.524616 -0.505921 12 O -0.520451 -0.476450 13 O -0.503341 -0.506255 14 O -0.489486 -0.472685 15 O -0.483810 -0.468015 16 O -0.445080 -0.422614 17 O -0.423354 -0.419233 18 O -0.396353 -0.399901 19 O -0.394913 -0.395011 20 O -0.315689 -0.337590 21 V -0.025033 -0.291020 22 V 0.041997 -0.252207 23 V 0.042291 -0.247878 24 V 0.098302 -0.215645 25 V 0.143750 -0.196697 26 V 0.146443 -0.192295 27 V 0.157616 -0.207691 28 V 0.171059 -0.177213 29 V 0.192470 -0.180405 30 V 0.200481 -0.188889 31 V 0.201355 -0.206622 32 V 0.214874 -0.188852 33 V 0.217907 -0.200717 34 V 0.220577 -0.217463 35 V 0.222264 -0.214150 36 V 0.225204 -0.215830 37 V 0.227152 -0.182140 38 V 0.230282 -0.198176 39 V 0.231219 -0.221354 40 V 0.242844 -0.220060 Total kinetic energy from orbitals=-2.480822275685D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8|ALS15|08-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-0.8400604962,1.2072162503,-0 .1155640514|C,0.5052835503,1.1904089722,-0.0551079589|C,-0.9107768903, 3.6435094078,-0.0579732103|C,-1.568993868,2.4699996639,-0.1172491584|H ,-1.4267971087,0.291443983,-0.1643870194|H,1.0633843343,0.2541103612,- 0.0521314571|H,-1.442436055,4.5950759766,-0.0574882665|H,-2.6553808542 ,2.4198404833,-0.1675476685|C,0.5592792978,3.7156993322,0.0098333746|C ,1.1733149165,4.9093850307,0.0673884263|H,2.2453136205,5.0296727902,0. 1187444044|H,0.6439712846,5.8501840691,0.0671003701|C,1.3029776334,2.4 274413163,0.0105392601|C,2.6437919701,2.3623324887,0.067243449|H,3.284 081842,3.2305862842,0.1167649844|H,3.1937904029,1.4334576103,0.0679834 915||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=5.081e-009|R MSF=2.806e-005|Dipole=-0.0840649,-0.0485323,-0.0047404|PG=C01 [X(C8H8) ]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:07:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8400604962,1.2072162503,-0.1155640514 C,0,0.5052835503,1.1904089722,-0.0551079589 C,0,-0.9107768903,3.6435094078,-0.0579732103 C,0,-1.568993868,2.4699996639,-0.1172491584 H,0,-1.4267971087,0.291443983,-0.1643870194 H,0,1.0633843343,0.2541103612,-0.0521314571 H,0,-1.442436055,4.5950759766,-0.0574882665 H,0,-2.6553808542,2.4198404833,-0.1675476685 C,0,0.5592792978,3.7156993322,0.0098333746 C,0,1.1733149165,4.9093850307,0.0673884263 H,0,2.2453136205,5.0296727902,0.1187444044 H,0,0.6439712846,5.8501840691,0.0671003701 C,0,1.3029776334,2.4274413163,0.0105392601 C,0,2.6437919701,2.3623324887,0.067243449 H,0,3.284081842,3.2305862842,0.1167649844 H,0,3.1937904029,1.4334576103,0.0679834915 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3436 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.4875 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0799 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.3436 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6803 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.996 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3237 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.4864 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 122.1634 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 116.3502 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4864 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 122.1634 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.3502 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6803 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.3237 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.996 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 120.0978 calculate D2E/DX2 analytically ! ! A14 A(3,9,13) 117.1563 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 122.7459 calculate D2E/DX2 analytically ! ! A16 A(9,10,11) 123.6859 calculate D2E/DX2 analytically ! ! A17 A(9,10,12) 123.3787 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 112.9354 calculate D2E/DX2 analytically ! ! A19 A(2,13,9) 117.1563 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 120.0978 calculate D2E/DX2 analytically ! ! A21 A(9,13,14) 122.746 calculate D2E/DX2 analytically ! ! A22 A(13,14,15) 123.6859 calculate D2E/DX2 analytically ! ! A23 A(13,14,16) 123.3787 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9354 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9428 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -0.0507 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0311 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 179.9755 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0202 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9941 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.9548 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.019 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,9) 0.0929 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) -179.8822 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,9) -179.9009 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,14) 0.124 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.9414 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0312 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 0.0441 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) -179.9833 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,10) 179.9877 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,13) 0.0013 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,10) -0.0261 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,13) 179.9875 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,11) 179.9866 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,12) -0.0103 calculate D2E/DX2 analytically ! ! D23 D(13,9,10,11) -0.0277 calculate D2E/DX2 analytically ! ! D24 D(13,9,10,12) 179.9754 calculate D2E/DX2 analytically ! ! D25 D(3,9,13,2) -0.0666 calculate D2E/DX2 analytically ! ! D26 D(3,9,13,14) 179.9078 calculate D2E/DX2 analytically ! ! D27 D(10,9,13,2) 179.9474 calculate D2E/DX2 analytically ! ! D28 D(10,9,13,14) -0.0782 calculate D2E/DX2 analytically ! ! D29 D(2,13,14,15) 179.9966 calculate D2E/DX2 analytically ! ! D30 D(2,13,14,16) -0.003 calculate D2E/DX2 analytically ! ! D31 D(9,13,14,15) 0.0229 calculate D2E/DX2 analytically ! ! D32 D(9,13,14,16) -179.9767 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 -0.840060 1.207216 -0.115564 2 6 0 0.505284 1.190409 -0.055108 3 6 0 -0.910777 3.643509 -0.057973 4 6 0 -1.568994 2.470000 -0.117249 5 1 0 -1.426797 0.291444 -0.164387 6 1 0 1.063384 0.254110 -0.052131 7 1 0 -1.442436 4.595076 -0.057488 8 1 0 -2.655381 2.419840 -0.167548 9 6 0 0.559279 3.715699 0.009833 10 6 0 1.173315 4.909385 0.067388 11 1 0 2.245314 5.029673 0.118744 12 1 0 0.643971 5.850184 0.067100 13 6 0 1.302978 2.427441 0.010539 14 6 0 2.643792 2.362332 0.067243 15 1 0 3.284082 3.230586 0.116765 16 1 0 3.193790 1.433458 0.067983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346807 0.000000 3 C 2.438000 2.832479 0.000000 4 C 1.458070 2.437999 1.346807 0.000000 5 H 1.088707 2.133780 3.393220 2.183700 0.000000 6 H 2.129680 1.090019 3.922419 3.441485 2.492990 7 H 3.441486 3.922420 1.090019 2.129680 4.304988 8 H 2.183700 3.393220 2.133780 1.088707 2.457539 9 C 2.875128 2.526702 1.473389 2.469304 3.962370 10 C 4.218199 3.780483 2.441638 3.674908 5.304685 11 H 4.917887 4.218753 3.451606 4.599626 6.001281 12 H 4.877793 4.663440 2.702277 4.044360 5.936435 13 C 2.469304 1.473389 2.526702 2.875128 3.470555 14 C 3.674907 2.441637 3.780483 4.218198 4.572956 15 H 4.599625 3.451606 4.218753 4.917886 5.559675 16 H 4.044358 2.702276 4.663439 4.877791 4.765293 6 7 8 9 10 6 H 0.000000 7 H 5.012300 0.000000 8 H 4.304988 2.492990 0.000000 9 C 3.498651 2.187396 3.470555 0.000000 10 C 4.658106 2.637525 4.572957 1.343591 0.000000 11 H 4.922616 3.717449 5.559676 2.140350 1.079948 12 H 5.613035 2.438014 4.765296 2.136932 1.079494 13 C 2.187396 3.498652 3.962370 1.487514 2.485978 14 C 2.637525 4.658107 5.304683 2.485979 2.941051 15 H 3.717450 4.922618 6.001280 2.769714 2.697432 16 H 2.438015 5.613036 5.936432 3.486066 4.020497 11 12 13 14 15 11 H 0.000000 12 H 1.800056 0.000000 13 C 2.769714 3.486066 0.000000 14 C 2.697432 4.020496 1.343591 0.000000 15 H 2.077440 3.719535 2.140350 1.079948 0.000000 16 H 3.719536 5.099907 2.136932 1.079494 1.800057 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848860 -0.729034 0.000056 2 6 0 -0.690570 -1.416239 0.001063 3 6 0 -0.690568 1.416240 -0.000261 4 6 0 -1.848859 0.729036 -0.000835 5 1 0 -2.816098 -1.228768 0.000294 6 1 0 -0.675235 -2.506148 0.002665 7 1 0 -0.675233 2.506151 0.000036 8 1 0 -2.816096 1.228771 -0.001530 9 6 0 0.620401 0.743757 0.000316 10 6 0 1.750466 1.470524 0.000631 11 1 0 2.740330 1.038717 0.001266 12 1 0 1.762388 2.549952 0.000322 13 6 0 0.620400 -0.743757 0.000211 14 6 0 1.750463 -1.470526 -0.001119 15 1 0 2.740327 -1.038721 -0.001850 16 1 0 1.762383 -2.549954 -0.001576 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178964 2.3558288 1.3600985 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493839616348 -1.377674966649 0.000106721536 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 -1.304987713253 -2.676303288810 0.002008320430 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 -1.304984778685 2.676305661443 -0.000493113457 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 -3.493837796886 1.377677840566 -0.001578627982 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 H5 Shell 5 S 6 bf 17 - 17 -5.321653732334 -2.322034861243 0.000555318510 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 H6 Shell 6 S 6 bf 18 - 18 -1.276009703969 -4.735933753534 0.005036815898 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 19 - 19 -1.276005078911 4.735938429153 0.000068212937 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 20 - 20 -5.321650406606 2.322040197783 -0.002891650438 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 C9 Shell 9 SP 6 bf 21 - 24 1.172387860840 1.405496238878 0.000597486189 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 C10 Shell 10 SP 6 bf 25 - 28 3.307901254594 2.778887557989 0.001191573816 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 5.178472314486 1.962890097280 0.002391893874 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 3.330430810795 4.818711343919 0.000608838150 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 1.172386281135 -1.405496897885 0.000399594608 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 C14 Shell 14 SP 6 bf 35 - 38 3.307895693423 -2.778891894493 -0.002114718683 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 H15 Shell 15 S 6 bf 39 - 39 5.178468315323 -1.962897526763 -0.003495197259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.330420372298 -4.818715432830 -0.002977650416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6667378657 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\xylylene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905659083E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-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=5.00D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 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 74.09 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 -- -1.08632 -1.00941 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39491 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17106 0.19247 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21791 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00941 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.33432 0.36960 0.17343 0.28917 0.28444 2 1PX 0.11560 0.02837 0.08437 0.07218 -0.19076 3 1PY 0.04675 0.06065 -0.11961 -0.18983 0.12397 4 1PZ 0.00003 0.00001 0.00010 0.00019 -0.00014 5 2 C 1S 0.35015 0.13717 0.37810 0.28295 -0.21157 6 1PX 0.00344 -0.17979 0.03913 -0.19294 -0.15745 7 1PY 0.11791 0.05532 0.00094 0.01403 -0.01200 8 1PZ -0.00013 -0.00004 -0.00007 0.00001 -0.00006 9 3 C 1S 0.35014 0.13717 -0.37810 -0.28295 -0.21157 10 1PX 0.00344 -0.17979 -0.03913 0.19294 -0.15745 11 1PY -0.11791 -0.05532 0.00094 0.01403 0.01200 12 1PZ 0.00002 -0.00006 -0.00002 0.00011 -0.00008 13 4 C 1S 0.33432 0.36960 -0.17343 -0.28917 0.28444 14 1PX 0.11560 0.02837 -0.08437 -0.07218 -0.19076 15 1PY -0.04675 -0.06065 -0.11961 -0.18983 -0.12397 16 1PZ 0.00012 0.00009 -0.00002 0.00003 -0.00002 17 5 H 1S 0.09873 0.14314 0.06984 0.14224 0.19342 18 6 H 1S 0.10973 0.03186 0.17482 0.11647 -0.08730 19 7 H 1S 0.10973 0.03186 -0.17482 -0.11647 -0.08730 20 8 H 1S 0.09873 0.14314 -0.06984 -0.14224 0.19342 21 9 C 1S 0.39196 -0.30084 -0.30432 0.14476 -0.16612 22 1PX -0.05119 -0.18268 0.00277 0.16520 0.24533 23 1PY -0.04421 0.01644 -0.20405 0.09604 0.06974 24 1PZ -0.00004 -0.00002 0.00001 0.00011 0.00003 25 10 C 1S 0.18951 -0.33459 -0.30697 0.34883 0.29555 26 1PX -0.08808 0.06597 0.11075 -0.03692 0.10975 27 1PY -0.06202 0.08584 0.00853 -0.00932 0.00963 28 1PZ -0.00003 0.00003 0.00003 0.00001 0.00002 29 11 H 1S 0.06829 -0.14965 -0.09083 0.13843 0.19990 30 12 H 1S 0.06310 -0.11401 -0.13961 0.15522 0.14322 31 13 C 1S 0.39196 -0.30084 0.30432 -0.14476 -0.16612 32 1PX -0.05119 -0.18268 -0.00277 -0.16520 0.24533 33 1PY 0.04421 -0.01644 -0.20405 0.09604 -0.06974 34 1PZ -0.00002 0.00012 -0.00006 0.00020 -0.00021 35 14 C 1S 0.18951 -0.33459 0.30697 -0.34883 0.29555 36 1PX -0.08808 0.06597 -0.11075 0.03692 0.10975 37 1PY 0.06202 -0.08584 0.00853 -0.00932 -0.00963 38 1PZ 0.00009 -0.00011 0.00011 -0.00003 -0.00009 39 15 H 1S 0.06829 -0.14965 0.09083 -0.13843 0.19990 40 16 H 1S 0.06310 -0.11401 0.13961 -0.15522 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.09114 -0.23900 -0.02954 0.02955 0.18603 2 1PX 0.10720 0.08585 0.35385 -0.11239 -0.14402 3 1PY -0.20442 0.14438 0.13966 0.30645 -0.08106 4 1PZ 0.00021 -0.00010 -0.00002 -0.00041 -0.00009 5 2 C 1S 0.27468 0.14275 -0.00850 -0.07177 -0.17404 6 1PX -0.03767 0.28508 -0.06657 0.28400 -0.02426 7 1PY -0.20852 -0.01810 0.28321 0.09931 0.22000 8 1PZ 0.00018 0.00009 -0.00032 -0.00024 -0.00050 9 3 C 1S 0.27468 -0.14275 -0.00850 -0.07177 0.17404 10 1PX -0.03767 -0.28508 -0.06657 0.28400 0.02425 11 1PY 0.20852 -0.01810 -0.28321 -0.09931 0.22000 12 1PZ 0.00000 -0.00015 -0.00005 0.00013 0.00005 13 4 C 1S -0.09114 0.23900 -0.02954 0.02955 -0.18603 14 1PX 0.10720 -0.08585 0.35385 -0.11239 0.14402 15 1PY 0.20442 0.14438 -0.13966 -0.30645 -0.08106 16 1PZ 0.00001 -0.00012 0.00020 -0.00001 0.00014 17 5 H 1S -0.04308 -0.19636 -0.26436 -0.01021 0.20805 18 6 H 1S 0.25026 0.07862 -0.18662 -0.09016 -0.24466 19 7 H 1S 0.25026 -0.07862 -0.18662 -0.09016 0.24466 20 8 H 1S -0.04308 0.19636 -0.26436 -0.01021 -0.20805 21 9 C 1S -0.22574 -0.19672 -0.09984 0.02534 -0.21253 22 1PX -0.03482 0.16371 -0.13663 -0.17003 -0.14839 23 1PY 0.30886 -0.11170 -0.08503 0.25913 -0.08050 24 1PZ 0.00000 0.00013 -0.00006 -0.00005 -0.00018 25 10 C 1S 0.17154 0.25638 0.08906 0.03316 0.03287 26 1PX 0.05835 0.21609 0.26018 -0.18578 0.26356 27 1PY 0.17951 0.06773 0.09450 0.29036 0.24922 28 1PZ 0.00001 0.00011 0.00007 -0.00011 0.00000 29 11 H 1S 0.07728 0.21248 0.18365 -0.17969 0.11029 30 12 H 1S 0.18708 0.16678 0.10411 0.19942 0.19280 31 13 C 1S -0.22574 0.19672 -0.09984 0.02534 0.21253 32 1PX -0.03482 -0.16371 -0.13663 -0.17003 0.14839 33 1PY -0.30886 -0.11170 0.08503 -0.25913 -0.08050 34 1PZ 0.00001 0.00025 -0.00006 -0.00003 -0.00038 35 14 C 1S 0.17154 -0.25638 0.08906 0.03316 -0.03287 36 1PX 0.05835 -0.21609 0.26018 -0.18578 -0.26356 37 1PY -0.17951 0.06773 -0.09450 -0.29036 0.24923 38 1PZ -0.00009 0.00028 -0.00037 0.00001 0.00025 39 15 H 1S 0.07728 -0.21248 0.18365 -0.17969 -0.11029 40 16 H 1S 0.18708 -0.16678 0.10411 0.19942 -0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52045 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02983 -0.05117 -0.06317 0.00015 -0.01583 2 1PX 0.30926 -0.28032 0.13718 0.00024 0.01300 3 1PY 0.02597 -0.07383 0.01610 0.00332 -0.39485 4 1PZ -0.00018 0.00031 -0.00042 0.35649 0.00284 5 2 C 1S 0.06601 0.02589 0.07050 0.00047 -0.07026 6 1PX -0.03285 0.20803 -0.10468 0.00112 -0.19900 7 1PY 0.45480 -0.05466 -0.10544 -0.00067 0.16519 8 1PZ -0.00080 0.00057 -0.00030 0.36467 0.00224 9 3 C 1S -0.06601 0.02588 -0.07050 0.00029 -0.07026 10 1PX 0.03285 0.20803 0.10468 0.00089 -0.19900 11 1PY 0.45480 0.05467 -0.10544 0.00128 -0.16519 12 1PZ 0.00002 0.00041 -0.00064 0.36467 0.00238 13 4 C 1S -0.02983 -0.05117 0.06317 0.00016 -0.01583 14 1PX -0.30925 -0.28032 -0.13718 -0.00003 0.01300 15 1PY 0.02597 0.07383 0.01610 -0.00287 0.39485 16 1PZ -0.00026 0.00009 -0.00070 0.35649 0.00236 17 5 H 1S -0.19262 0.18439 -0.13438 -0.00120 0.12226 18 6 H 1S -0.29604 0.06028 0.10458 0.00113 -0.16444 19 7 H 1S 0.29604 0.06029 -0.10458 0.00121 -0.16444 20 8 H 1S 0.19261 0.18439 0.13438 -0.00109 0.12226 21 9 C 1S -0.04422 0.05559 -0.00976 -0.00062 0.06536 22 1PX 0.17426 -0.31507 -0.15108 0.00009 0.01680 23 1PY 0.01939 -0.23684 0.04274 0.00129 -0.17637 24 1PZ 0.00003 0.00036 -0.00095 0.41186 0.00283 25 10 C 1S -0.02311 -0.02341 -0.03965 -0.00027 0.02882 26 1PX -0.14710 0.33687 -0.17552 -0.00007 -0.13749 27 1PY -0.02966 0.12035 0.45639 -0.00097 0.29343 28 1PZ -0.00008 0.00037 -0.00079 0.26509 0.00170 29 11 H 1S -0.09667 0.18689 -0.24684 0.00037 -0.18451 30 12 H 1S -0.02606 0.08298 0.30748 -0.00090 0.23303 31 13 C 1S 0.04422 0.05559 0.00976 -0.00029 0.06536 32 1PX -0.17425 -0.31508 0.15108 0.00061 0.01680 33 1PY 0.01938 0.23684 0.04274 -0.00123 0.17637 34 1PZ -0.00014 0.00075 -0.00083 0.41186 0.00268 35 14 C 1S 0.02311 -0.02341 0.03965 -0.00002 0.02882 36 1PX 0.14709 0.33687 0.17553 0.00136 -0.13748 37 1PY -0.02966 -0.12035 0.45638 0.00273 -0.29342 38 1PZ -0.00034 -0.00013 -0.00043 0.26509 0.00172 39 15 H 1S 0.09667 0.18689 0.24684 0.00162 -0.18450 40 16 H 1S 0.02605 0.08298 -0.30748 -0.00211 0.23303 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39491 -0.31569 1 1 C 1S 0.02576 -0.01977 -0.00012 0.00008 -0.00001 2 1PX -0.29245 -0.06092 -0.00030 0.00002 -0.00017 3 1PY 0.00805 -0.28086 0.00021 -0.00006 0.00031 4 1PZ -0.00043 -0.00009 0.44476 0.26133 0.32265 5 2 C 1S 0.02339 0.02987 0.00007 -0.00002 -0.00002 6 1PX 0.34210 0.11536 0.00024 -0.00001 -0.00003 7 1PY 0.04988 0.29124 0.00051 0.00106 0.00046 8 1PZ -0.00024 -0.00080 0.22551 0.43017 0.36643 9 3 C 1S -0.02339 0.02987 -0.00003 0.00009 -0.00002 10 1PX -0.34210 0.11536 -0.00006 0.00046 0.00014 11 1PY 0.04988 -0.29125 -0.00018 -0.00013 0.00012 12 1PZ -0.00059 0.00046 0.22551 -0.43017 -0.36643 13 4 C 1S -0.02576 -0.01977 -0.00007 -0.00006 0.00000 14 1PX 0.29245 -0.06092 -0.00031 0.00002 0.00022 15 1PY 0.00805 0.28086 0.00037 0.00016 -0.00013 16 1PZ -0.00020 0.00002 0.44477 -0.26132 -0.32265 17 5 H 1S 0.23258 0.14929 0.00016 0.00012 0.00008 18 6 H 1S -0.02504 -0.24150 -0.00013 -0.00042 0.00004 19 7 H 1S 0.02504 -0.24150 -0.00017 -0.00015 0.00004 20 8 H 1S -0.23258 0.14929 0.00010 0.00016 -0.00006 21 9 C 1S -0.06392 -0.02319 -0.00005 -0.00011 -0.00008 22 1PX 0.29201 -0.12193 0.00010 -0.00002 -0.00002 23 1PY -0.01289 0.37181 0.00034 0.00040 0.00010 24 1PZ -0.00026 0.00088 -0.36023 -0.34973 0.23234 25 10 C 1S 0.03692 0.02482 0.00008 0.00000 0.00002 26 1PX -0.30499 0.02258 0.00015 0.00026 -0.00024 27 1PY 0.06925 -0.20302 -0.00039 -0.00032 0.00009 28 1PZ -0.00049 0.00091 -0.34865 -0.35264 0.45567 29 11 H 1S -0.21113 0.11553 0.00013 0.00016 0.00000 30 12 H 1S 0.07534 -0.16745 -0.00022 -0.00020 -0.00003 31 13 C 1S 0.06392 -0.02319 -0.00005 0.00003 0.00002 32 1PX -0.29201 -0.12193 -0.00053 0.00020 -0.00019 33 1PY -0.01289 -0.37181 -0.00029 -0.00046 0.00002 34 1PZ 0.00017 0.00021 -0.36024 0.34973 -0.23234 35 14 C 1S -0.03692 0.02482 -0.00002 0.00005 0.00008 36 1PX 0.30499 0.02258 -0.00032 0.00017 -0.00051 37 1PY 0.06925 0.20302 0.00022 -0.00013 0.00026 38 1PZ -0.00035 0.00025 -0.34866 0.35263 -0.45567 39 15 H 1S 0.21113 0.11553 0.00006 -0.00005 -0.00001 40 16 H 1S -0.07534 -0.16745 -0.00009 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6 1 C 4.138154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849268 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.849268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937878 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843599 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 3.937878 0.000000 0.000000 0.000000 14 C 0.000000 4.366008 0.000000 0.000000 15 H 0.000000 0.000000 0.841794 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138154 2 C -0.169426 3 C -0.169426 4 C -0.138154 5 H 0.146128 6 H 0.150732 7 H 0.150732 8 H 0.146128 9 C 0.062122 10 C -0.366008 11 H 0.158206 12 H 0.156401 13 C 0.062122 14 C -0.366008 15 H 0.158206 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007973 2 C -0.018694 3 C -0.018694 4 C 0.007974 9 C 0.062122 10 C -0.051402 13 C 0.062122 14 C -0.051402 APT charges: 1 1 C -0.153133 2 C -0.193721 3 C -0.193721 4 C -0.153132 5 H 0.178362 6 H 0.172896 7 H 0.172896 8 H 0.178362 9 C 0.072203 10 C -0.463310 11 H 0.165547 12 H 0.221132 13 C 0.072203 14 C -0.463310 15 H 0.165547 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025229 2 C -0.020825 3 C -0.020826 4 C 0.025229 9 C 0.072203 10 C -0.076631 13 C 0.072203 14 C -0.076630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0006 Tot= 0.2470 N-N= 1.866667378657D+02 E-N=-3.231305395519D+02 KE=-2.480822275564D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086324 -1.081326 2 O -1.009413 -1.000126 3 O -0.986901 -0.982693 4 O -0.899553 -0.888586 5 O -0.832935 -0.832207 6 O -0.764125 -0.752322 7 O -0.716568 -0.712472 8 O -0.625622 -0.604291 9 O -0.602202 -0.556582 10 O -0.589330 -0.589830 11 O -0.524616 -0.505921 12 O -0.520451 -0.476450 13 O -0.503341 -0.506255 14 O -0.489486 -0.472685 15 O -0.483810 -0.468015 16 O -0.445080 -0.422614 17 O -0.423354 -0.419233 18 O -0.396353 -0.399901 19 O -0.394913 -0.395011 20 O -0.315689 -0.337590 21 V -0.025033 -0.291020 22 V 0.041997 -0.252207 23 V 0.042291 -0.247878 24 V 0.098302 -0.215645 25 V 0.143750 -0.196697 26 V 0.146443 -0.192295 27 V 0.157616 -0.207691 28 V 0.171059 -0.177213 29 V 0.192470 -0.180405 30 V 0.200481 -0.188889 31 V 0.201355 -0.206622 32 V 0.214874 -0.188852 33 V 0.217907 -0.200717 34 V 0.220577 -0.217463 35 V 0.222264 -0.214150 36 V 0.225204 -0.215830 37 V 0.227152 -0.182140 38 V 0.230282 -0.198176 39 V 0.231219 -0.221354 40 V 0.242844 -0.220060 Total kinetic energy from orbitals=-2.480822275564D+01 Exact polarizability: 107.322 0.000 101.921 0.004 0.017 13.024 Approx polarizability: 84.771 0.000 65.492 0.006 0.005 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 --- -0.2917 -0.1457 -0.0033 1.3524 1.9649 2.8234 Low frequencies --- 5.4843 194.4865 337.0941 Diagonal vibrational polarizability: 2.6907690 2.6611041 10.8005161 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.3582 194.4865 337.0941 Red. masses -- 3.1294 3.1730 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8181 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 -0.18 0.03 0.03 0.00 3 6 0.00 0.00 -0.18 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 1 0.00 0.00 0.24 0.00 0.00 0.34 0.03 -0.01 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 6 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 0.00 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 0.41 0.00 0.00 0.28 0.01 0.49 0.00 12 1 0.00 0.00 0.25 0.00 0.00 0.22 -0.36 0.24 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.06 0.00 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.3245 410.9434 419.8444 Red. masses -- 2.0941 2.2748 2.9201 Frc consts -- 0.1841 0.2263 0.3033 IR Inten -- 0.0001 9.3209 2.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.11 -0.07 -0.02 0.00 3 6 0.00 0.00 0.09 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 1 0.00 0.00 0.58 0.00 0.00 0.02 -0.04 0.18 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 6 0.00 0.00 0.10 0.00 0.00 -0.20 -0.02 -0.19 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 -0.30 0.00 0.00 -0.13 -0.06 0.32 0.00 12 1 0.00 0.00 0.13 0.00 0.00 0.47 -0.47 0.05 0.00 13 6 0.00 0.00 -0.10 0.00 0.00 -0.20 0.02 -0.19 0.00 14 6 0.00 0.00 0.03 0.00 0.00 0.06 0.17 0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.00 -0.13 0.06 0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 0.47 0.47 0.05 0.00 7 8 9 A A A Frequencies -- 473.5050 553.9725 576.4247 Red. masses -- 4.7300 6.8548 1.0733 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4054 0.8634 12.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 -0.18 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 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 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 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 0.05 10 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 11 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 -0.48 12 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 0.43 13 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 0.05 14 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 15 1 0.20 -0.40 0.00 0.17 -0.03 0.01 0.00 0.00 -0.48 16 1 -0.13 -0.18 0.00 0.16 -0.02 -0.01 0.00 0.00 0.43 10 11 12 A A A Frequencies -- 594.9634 707.7367 805.4833 Red. masses -- 1.1188 2.6660 1.2631 Frc consts -- 0.2333 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.05 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 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 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 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 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 0.48 0.00 0.00 0.08 0.00 0.00 0.16 12 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6137 836.6191 895.7565 Red. masses -- 5.9964 3.4506 1.5249 Frc consts -- 2.3618 1.4230 0.7209 IR Inten -- 1.9327 0.7527 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 2 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 3 6 -0.07 -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 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 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 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 10 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 12 1 0.02 0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 13 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 14 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4912 954.1726 958.9076 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8365 0.8393 0.7853 IR Inten -- 5.9332 2.6771 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 3 6 0.05 -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 1 0.08 -0.05 0.00 0.08 -0.16 0.00 0.00 0.00 -0.42 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 -0.16 0.00 0.00 0.00 -0.42 9 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 10 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 11 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 12 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 13 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 14 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7750 1029.1940 1036.7822 Red. masses -- 1.6672 1.3927 1.3614 Frc consts -- 0.9507 0.8691 0.8622 IR Inten -- 0.0000 0.0001 187.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.10 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 1 0.00 0.00 0.57 0.00 0.00 -0.02 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 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 12 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.2585 1163.6524 1194.5829 Red. masses -- 1.8769 1.4190 1.0639 Frc consts -- 1.3363 1.1321 0.8945 IR Inten -- 3.3540 16.1290 3.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.03 -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 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 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 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 10 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 11 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 12 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 13 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 14 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0493 1314.9994 1330.1195 Red. masses -- 1.3562 1.2498 1.1721 Frc consts -- 1.2848 1.2733 1.2218 IR Inten -- 0.0113 7.4117 33.1496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 0.07 0.04 0.00 -0.02 0.02 0.00 3 6 0.01 -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 1 0.00 -0.04 0.00 -0.17 0.33 0.00 0.06 -0.04 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 0.33 0.00 0.06 0.04 0.00 9 6 -0.07 0.09 0.00 0.00 -0.05 0.00 -0.06 0.02 0.00 10 6 0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 11 1 0.04 0.08 0.00 0.14 0.34 0.00 0.18 0.46 0.00 12 1 -0.14 -0.02 0.00 0.43 -0.01 0.00 0.44 -0.02 0.00 13 6 0.07 0.09 0.00 0.00 -0.05 0.00 -0.06 -0.02 0.00 14 6 -0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 15 1 -0.04 0.08 0.00 -0.14 0.34 0.00 0.18 -0.46 0.00 16 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6687 1378.1724 1414.9811 Red. masses -- 1.5163 1.7738 6.0034 Frc consts -- 1.6395 1.9850 7.0819 IR Inten -- 2.0589 4.1251 23.3013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 2 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 3 6 0.08 -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 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 6 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.09 0.06 0.00 7 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.09 -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 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 10 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 12 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 13 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.5820 1748.5467 1748.5725 Red. masses -- 10.1117 9.7332 9.4654 Frc consts -- 17.5346 17.5332 17.0513 IR Inten -- 0.3065 1.3483 0.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 -0.11 0.10 0.00 -0.25 0.14 0.00 2 6 0.40 -0.18 0.00 0.07 -0.07 0.00 0.22 -0.11 0.00 3 6 0.40 0.18 0.00 0.08 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 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 6 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 7 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.03 -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 6 -0.14 -0.08 0.00 0.36 0.31 0.00 -0.31 -0.18 0.00 10 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 11 1 0.03 -0.01 0.00 -0.18 0.10 0.00 0.16 -0.09 0.00 12 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 13 6 -0.14 0.08 0.00 0.36 -0.30 0.00 0.32 -0.18 0.00 14 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 -0.16 -0.09 0.00 16 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 34 35 36 A A A Frequencies -- 1765.8799 2726.9838 2727.0511 Red. masses -- 9.7975 1.0956 1.0941 Frc consts -- 18.0006 4.8005 4.7942 IR Inten -- 0.0343 42.9067 37.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 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 -0.03 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 9 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 11 1 0.10 -0.05 0.00 -0.49 0.17 0.00 0.49 -0.18 0.00 12 1 -0.02 0.12 0.00 0.04 0.46 0.00 -0.04 -0.47 0.00 13 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 -0.10 -0.05 0.00 -0.50 -0.18 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9814 2748.6073 2755.6001 Red. masses -- 1.0700 1.0692 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 95.8470 39.5023 99.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 -0.01 -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 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 12 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4047 2781.9324 2788.7003 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8636 4.8077 4.8320 IR Inten -- 189.9499 238.8855 115.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.03 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 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 11 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 12 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.84503 766.074851326.91944 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 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) 0.15443 0.11306 0.06527 Rotational constants (GHZ): 3.21790 2.35583 1.36010 Zero-point vibrational energy 325777.7 (Joules/Mol) 77.86273 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.71 279.82 485.00 555.83 591.26 (Kelvin) 604.06 681.27 797.04 829.35 856.02 1018.27 1158.91 1176.36 1203.71 1288.79 1368.98 1372.84 1379.65 1415.43 1480.78 1491.70 1581.59 1674.23 1718.74 1824.44 1891.99 1913.74 1949.06 1982.88 2035.84 2468.34 2515.77 2515.80 2540.70 3923.52 3923.61 3949.41 3954.63 3964.69 3977.36 4002.58 4012.31 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090681 Sum of electronic and zero-point Energies= 0.211373 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.177972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.630 Vibration 1 0.593 1.987 9.251 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.194840D-41 -41.710323 -96.041568 Total V=0 0.230882D+16 15.363389 35.375511 Vib (Bot) 0.172764D-54 -54.762546 -126.095422 Vib (Bot) 1 0.386729D+02 1.587407 3.655140 Vib (Bot) 2 0.102737D+01 0.011728 0.027006 Vib (Bot) 3 0.551849D+00 -0.258180 -0.594481 Vib (Bot) 4 0.465935D+00 -0.331675 -0.763710 Vib (Bot) 5 0.430223D+00 -0.366307 -0.843452 Vib (Bot) 6 0.418275D+00 -0.378538 -0.871617 Vib (Bot) 7 0.355171D+00 -0.449562 -1.035155 Vib (Bot) 8 0.282205D+00 -0.549436 -1.265123 Vib (Bot) 9 0.265303D+00 -0.576257 -1.326881 Vib (Bot) 10 0.252272D+00 -0.598131 -1.377247 Vib (V=0) 0.204723D+03 2.311166 5.321657 Vib (V=0) 1 0.391762D+02 1.593022 3.668068 Vib (V=0) 2 0.164258D+01 0.215527 0.496270 Vib (V=0) 3 0.124467D+01 0.095055 0.218873 Vib (V=0) 4 0.118344D+01 0.073148 0.168428 Vib (V=0) 5 0.115961D+01 0.064314 0.148088 Vib (V=0) 6 0.115188D+01 0.061409 0.141400 Vib (V=0) 7 0.111331D+01 0.046615 0.107336 Vib (V=0) 8 0.107414D+01 0.031062 0.071522 Vib (V=0) 9 0.106603D+01 0.027768 0.063938 Vib (V=0) 10 0.106004D+01 0.025321 0.058304 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270287D+06 5.431826 12.507241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080311 -0.000067339 0.000011529 2 6 -0.000073916 -0.000000958 0.000004704 3 6 -0.000037736 -0.000063557 0.000003208 4 6 -0.000018215 0.000103401 0.000011880 5 1 -0.000006841 0.000010868 -0.000001008 6 1 0.000017272 0.000006023 -0.000018633 7 1 0.000013870 0.000011844 -0.000018087 8 1 0.000006037 -0.000011388 -0.000001083 9 6 0.000026040 -0.000022375 -0.000005418 10 6 -0.000001130 -0.000004652 0.000009885 11 1 0.000002425 -0.000003335 -0.000005576 12 1 -0.000000287 0.000005741 0.000005108 13 6 -0.000006504 0.000033658 -0.000006143 14 6 -0.000004489 0.000001525 0.000010183 15 1 -0.000001723 0.000003690 -0.000005413 16 1 0.000004885 -0.000003145 0.000004866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103401 RMS 0.000028061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058823 RMS 0.000013456 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02893 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10411 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16556 Eigenvalues --- 0.18512 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27963 0.28031 0.28087 0.37881 Eigenvalues --- 0.38727 0.39906 0.42617 0.66327 0.71775 Eigenvalues --- 0.75016 0.76599 Angle between quadratic step and forces= 71.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086021 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 -0.00004 0.00000 -0.00011 -0.00011 2.54499 R2 2.75535 0.00006 0.00000 0.00022 0.00022 2.75557 R3 2.05736 -0.00001 0.00000 -0.00004 -0.00004 2.05732 R4 2.05984 0.00000 0.00000 0.00002 0.00002 2.05986 R5 2.78430 0.00001 0.00000 0.00005 0.00005 2.78435 R6 2.54510 -0.00004 0.00000 -0.00011 -0.00011 2.54499 R7 2.05984 0.00000 0.00000 0.00002 0.00002 2.05986 R8 2.78430 0.00001 0.00000 0.00005 0.00005 2.78435 R9 2.05736 -0.00001 0.00000 -0.00004 -0.00004 2.05732 R10 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R11 2.81099 -0.00004 0.00000 -0.00011 -0.00011 2.81089 R12 2.04081 0.00000 0.00000 0.00002 0.00002 2.04082 R13 2.03995 0.00001 0.00000 0.00001 0.00001 2.03996 R14 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R15 2.04081 0.00000 0.00000 0.00002 0.00002 2.04082 R16 2.03995 0.00001 0.00000 0.00001 0.00001 2.03996 A1 2.10627 -0.00001 0.00000 -0.00004 -0.00004 2.10623 A2 2.12923 0.00002 0.00000 0.00019 0.00019 2.12942 A3 2.04768 -0.00001 0.00000 -0.00015 -0.00015 2.04754 A4 2.12034 0.00002 0.00000 0.00016 0.00016 2.12050 A5 2.13215 0.00000 0.00000 0.00004 0.00004 2.13219 A6 2.03069 -0.00002 0.00000 -0.00020 -0.00020 2.03050 A7 2.12034 0.00002 0.00000 0.00016 0.00016 2.12050 A8 2.13215 0.00000 0.00000 0.00004 0.00004 2.13219 A9 2.03069 -0.00002 0.00000 -0.00020 -0.00020 2.03050 A10 2.10627 -0.00001 0.00000 -0.00004 -0.00004 2.10623 A11 2.04768 -0.00001 0.00000 -0.00015 -0.00015 2.04754 A12 2.12923 0.00002 0.00000 0.00019 0.00019 2.12942 A13 2.09610 0.00001 0.00000 0.00002 0.00002 2.09612 A14 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A15 2.14232 -0.00001 0.00000 -0.00002 -0.00002 2.14230 A16 2.15873 -0.00001 0.00000 -0.00006 -0.00006 2.15867 A17 2.15336 0.00001 0.00000 0.00006 0.00006 2.15342 A18 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A20 2.09610 0.00001 0.00000 0.00002 0.00002 2.09612 A21 2.14232 -0.00001 0.00000 -0.00002 -0.00002 2.14230 A22 2.15873 -0.00001 0.00000 -0.00006 -0.00006 2.15867 A23 2.15336 0.00001 0.00000 0.00006 0.00006 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 3.14059 0.00001 0.00000 0.00100 0.00100 -3.14159 D2 -0.00088 0.00001 0.00000 0.00087 0.00087 -0.00001 D3 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D4 3.14116 0.00000 0.00000 0.00041 0.00041 3.14158 D5 -0.00035 0.00000 0.00000 0.00027 0.00027 -0.00008 D6 -3.14149 -0.00001 0.00000 -0.00018 -0.00018 3.14151 D7 3.14080 0.00001 0.00000 0.00071 0.00071 3.14151 D8 -0.00033 0.00000 0.00000 0.00025 0.00025 -0.00008 D9 0.00162 -0.00001 0.00000 -0.00143 -0.00143 0.00019 D10 -3.13954 -0.00001 0.00000 -0.00184 -0.00184 -3.14138 D11 -3.13986 -0.00001 0.00000 -0.00155 -0.00155 -3.14142 D12 0.00216 -0.00001 0.00000 -0.00197 -0.00197 0.00020 D13 -3.14057 -0.00001 0.00000 -0.00102 -0.00102 -3.14159 D14 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D15 0.00077 -0.00001 0.00000 -0.00078 -0.00078 -0.00001 D16 -3.14130 0.00000 0.00000 -0.00031 -0.00031 3.14158 D17 3.14138 0.00001 0.00000 0.00043 0.00043 -3.14138 D18 0.00002 0.00001 0.00000 0.00017 0.00017 0.00019 D19 -0.00045 0.00001 0.00000 0.00065 0.00065 0.00020 D20 3.14137 0.00001 0.00000 0.00039 0.00039 -3.14142 D21 3.14136 0.00000 0.00000 0.00020 0.00020 3.14156 D22 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D23 -0.00048 0.00001 0.00000 0.00047 0.00047 -0.00001 D24 3.14116 0.00000 0.00000 0.00043 0.00043 3.14159 D25 -0.00116 0.00000 0.00000 0.00089 0.00089 -0.00027 D26 3.13998 0.00000 0.00000 0.00131 0.00131 3.14130 D27 3.14067 0.00000 0.00000 0.00062 0.00062 3.14130 D28 -0.00137 0.00000 0.00000 0.00105 0.00105 -0.00032 D29 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D30 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D31 0.00040 -0.00001 0.00000 -0.00041 -0.00041 -0.00001 D32 -3.14119 0.00000 0.00000 -0.00041 -0.00041 3.14159 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004369 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-8.643501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8|ALS15|08-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.8400604962,1.2072162503,-0.1155640514|C,0.5052 835503,1.1904089722,-0.0551079589|C,-0.9107768903,3.6435094078,-0.0579 732103|C,-1.568993868,2.4699996639,-0.1172491584|H,-1.4267971087,0.291 443983,-0.1643870194|H,1.0633843343,0.2541103612,-0.0521314571|H,-1.44 2436055,4.5950759766,-0.0574882665|H,-2.6553808542,2.4198404833,-0.167 5476685|C,0.5592792978,3.7156993322,0.0098333746|C,1.1733149165,4.9093 850307,0.0673884263|H,2.2453136205,5.0296727902,0.1187444044|H,0.64397 12846,5.8501840691,0.0671003701|C,1.3029776334,2.4274413163,0.01053926 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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 08 15:07:39 2018.