Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9516. 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 18-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.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 -2.94026 0.54225 0.0699 C -1.5451 0.54225 0.0699 C -2.94004 2.95844 0.06822 C -3.63764 1.75023 0.06922 H -3.49002 -0.41006 0.07035 H -0.99559 -0.41026 0.07121 H -3.49016 3.91072 0.06727 H -4.73725 1.75041 0.06904 C -1.54522 2.95851 0.0687 C -0.84756 1.75 0.0699 C -0.8675 4.13207 0.06403 H -1.05057 4.86286 0.82385 H -0.14687 4.32855 -0.70212 C 0.50763 1.74524 0.07107 H 1.04954 2.66786 0.06924 H 1.03753 0.81567 0.07384 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(2,10) 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) 1.3954 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,14) 1.3552 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 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(1,2,10) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,10) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0113 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) 119.994 estimate D2E/DX2 ! ! A14 A(3,9,11) 120.0088 estimate D2E/DX2 ! ! A15 A(10,9,11) 119.9969 estimate D2E/DX2 ! ! A16 A(2,10,9) 119.9942 estimate D2E/DX2 ! ! A17 A(2,10,14) 119.8073 estimate D2E/DX2 ! ! A18 A(9,10,14) 120.1986 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(10,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(10,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -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(1,2,10,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,10,14) 179.9428 estimate D2E/DX2 ! ! D11 D(6,2,10,9) -179.9777 estimate D2E/DX2 ! ! D12 D(6,2,10,14) 0.022 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0007 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) 0.0131 estimate D2E/DX2 ! ! D18 D(4,3,9,11) 179.8191 estimate D2E/DX2 ! ! D19 D(7,3,9,10) -179.9995 estimate D2E/DX2 ! ! D20 D(7,3,9,11) -0.1935 estimate D2E/DX2 ! ! D21 D(3,9,10,2) 0.0341 estimate D2E/DX2 ! ! D22 D(3,9,10,14) -179.9656 estimate D2E/DX2 ! ! D23 D(11,9,10,2) -179.7719 estimate D2E/DX2 ! ! D24 D(11,9,10,14) 0.2284 estimate D2E/DX2 ! ! D25 D(3,9,11,12) 55.6115 estimate D2E/DX2 ! ! D26 D(3,9,11,13) -124.3885 estimate D2E/DX2 ! ! D27 D(10,9,11,12) -124.5826 estimate D2E/DX2 ! ! D28 D(10,9,11,13) 55.4174 estimate D2E/DX2 ! ! D29 D(2,10,14,15) 179.8859 estimate D2E/DX2 ! ! D30 D(2,10,14,16) -0.1141 estimate D2E/DX2 ! ! D31 D(9,10,14,15) -0.1144 estimate D2E/DX2 ! ! D32 D(9,10,14,16) 179.8856 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940262 0.542253 0.069898 2 6 0 -1.545102 0.542253 0.069898 3 6 0 -2.940043 2.958435 0.068220 4 6 0 -3.637644 1.750229 0.069216 5 1 0 -3.490021 -0.410064 0.070348 6 1 0 -0.995594 -0.410260 0.071213 7 1 0 -3.490165 3.910716 0.067267 8 1 0 -4.737248 1.750412 0.069036 9 6 0 -1.545218 2.958513 0.068699 10 6 0 -0.847564 1.750004 0.069898 11 6 0 -0.867501 4.132074 0.064026 12 1 0 -1.050571 4.862859 0.823855 13 1 0 -0.146865 4.328551 -0.702121 14 6 0 0.507628 1.745242 0.071071 15 1 0 1.049541 2.667861 0.069238 16 1 0 1.037526 0.815672 0.073840 --------------------------------------------------------------------- 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 3.889707 1.099761 2.165516 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 2.416205 1.394712 2.416356 2.790080 3.412986 11 C 4.145261 3.653217 2.381780 3.653341 5.244871 12 H 4.775669 4.413688 2.787098 4.117145 5.858532 13 H 4.768136 4.109395 3.205071 4.407747 5.850458 14 C 3.651729 2.379260 3.654897 4.145275 4.541644 15 H 4.520701 3.354159 4.000151 4.776165 5.484637 16 H 3.987175 2.597063 4.518021 4.767665 4.690535 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 C 2.165330 3.413506 3.889684 1.395427 0.000000 11 C 4.544145 2.631991 4.543928 1.355200 2.382161 12 H 5.326845 2.725916 4.883509 2.107479 3.209288 13 H 4.875931 3.456037 5.321005 2.103938 2.781347 14 C 2.627901 4.546607 5.244878 2.384577 1.355200 15 H 3.695593 4.706763 5.859064 2.610987 2.107479 16 H 2.374129 5.484462 5.849938 3.355944 2.103938 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.754632 3.565698 2.774828 0.000000 15 H 2.412260 3.130165 2.187298 1.070000 0.000000 16 H 3.824624 4.615451 3.787507 1.070000 1.852234 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 -1.852904 0.673311 0.001256 2 6 0 -0.653567 1.386036 -0.008092 3 6 0 -0.618318 -1.403613 0.012329 4 6 0 -1.835262 -0.721370 0.011308 5 1 0 -2.812025 1.211111 0.000786 6 1 0 -0.667817 2.485564 -0.016793 7 1 0 -0.604715 -2.503258 0.020672 8 1 0 -2.780432 -1.283264 0.018857 9 6 0 0.580769 -0.691130 0.002505 10 6 0 0.563087 0.704145 -0.008069 11 6 0 1.762934 -1.353723 0.007200 12 1 0 1.976039 -2.080599 -0.748537 13 1 0 2.485689 -1.149298 0.769260 14 6 0 1.725627 1.400537 -0.018341 15 1 0 2.662837 0.884268 -0.016551 16 1 0 1.706235 2.470315 -0.028275 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4836384 2.4046193 1.4320732 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.501480549190 1.272373817208 0.002373368143 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 -1.235063224689 2.619227988621 -0.015291734982 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 -1.168451374816 -2.652443806608 0.023298657738 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 -3.468143001480 -1.363191836354 0.021369920676 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 -5.313957439567 2.288668162917 0.001485058747 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 -1.261992099471 4.697035803148 -0.031734642395 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 -1.142746495703 -4.730472110334 0.039063574074 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 -5.254255903462 -2.425018277326 0.035634266592 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 1.097493635457 -1.306045870695 0.004733217874 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 1.064079685867 1.330641604902 -0.015247654900 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 C11 Shell 11 SP 6 bf 29 - 32 3.331462087715 -2.558166559183 0.013606366437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.734172936097 -3.931762301493 -1.414529082762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.697271868256 -2.171858514780 1.453690351825 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 C14 Shell 14 SP 6 bf 35 - 38 3.260962218968 2.646631842061 -0.034658963822 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 5.032032862306 1.671024604816 -0.031275989393 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 3.224317404548 4.668219553331 -0.053432599674 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 189.1335967691 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) = 0.144131806191 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0058 ********************************************************************** 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 -- -1.12375 -1.02254 -0.99635 -0.88316 -0.84876 Alpha occ. eigenvalues -- -0.77236 -0.71749 -0.62382 -0.60374 -0.57668 Alpha occ. eigenvalues -- -0.54468 -0.52024 -0.51782 -0.49701 -0.47959 Alpha occ. eigenvalues -- -0.44810 -0.43800 -0.39316 -0.36858 -0.29040 Alpha virt. eigenvalues -- -0.04786 0.02823 0.03760 0.09958 0.15327 Alpha virt. eigenvalues -- 0.15615 0.17849 0.18172 0.18829 0.19699 Alpha virt. eigenvalues -- 0.19812 0.21025 0.21668 0.22192 0.22267 Alpha virt. eigenvalues -- 0.22681 0.22937 0.23222 0.23451 0.24169 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12375 -1.02254 -0.99635 -0.88316 -0.84876 1 1 C 1S 0.26076 0.42032 0.15025 -0.28164 0.30825 2 1PX 0.10865 0.04210 0.07522 -0.07115 -0.17791 3 1PY -0.04801 -0.09066 0.10280 -0.20225 -0.13468 4 1PZ 0.00010 0.00057 -0.00100 0.00164 0.00160 5 2 C 1S 0.32086 0.16714 0.37926 -0.29698 -0.19841 6 1PX 0.05074 -0.17318 0.06900 0.18495 -0.15090 7 1PY -0.12303 -0.07009 -0.00335 0.01233 0.02286 8 1PZ 0.00099 0.00081 -0.00025 -0.00091 0.00070 9 3 C 1S 0.31517 0.18626 -0.36948 0.29535 -0.20528 10 1PX 0.04550 -0.16971 -0.07858 -0.18992 -0.14286 11 1PY 0.12501 0.06532 -0.00891 0.00299 -0.02535 12 1PZ -0.00121 0.00010 0.00136 0.00141 0.00163 13 4 C 1S 0.25974 0.42710 -0.13083 0.29150 0.29986 14 1PX 0.10636 0.04335 -0.07729 0.07144 -0.18297 15 1PY 0.05167 0.08682 0.10318 -0.19809 0.13612 16 1PZ -0.00048 -0.00077 -0.00087 0.00133 -0.00114 17 5 H 1S 0.06732 0.15127 0.06092 -0.14521 0.18900 18 6 H 1S 0.09283 0.04135 0.17063 -0.12635 -0.07161 19 7 H 1S 0.08937 0.05071 -0.16322 0.12886 -0.07619 20 8 H 1S 0.06700 0.15407 -0.05292 0.15133 0.18442 21 9 C 1S 0.45313 -0.22108 -0.33046 -0.11771 -0.14009 22 1PX -0.04392 -0.20137 0.00241 -0.17347 0.26310 23 1PY 0.07432 -0.03730 0.22120 0.07057 -0.05262 24 1PZ 0.00054 -0.00141 0.00075 -0.00038 0.00320 25 10 C 1S 0.45896 -0.24014 0.30305 0.10655 -0.14554 26 1PX -0.04136 -0.20415 -0.02016 0.17692 0.25902 27 1PY -0.07099 0.01832 0.23521 0.08421 0.05571 28 1PZ 0.00162 -0.00052 -0.00172 -0.00222 0.00006 29 11 C 1S 0.20665 -0.28250 -0.31161 -0.33799 0.31000 30 1PX -0.10144 0.05393 0.11753 0.02679 0.08552 31 1PY 0.07272 -0.07581 -0.00824 -0.00168 0.00824 32 1PZ 0.00141 -0.00522 0.00629 0.00310 0.01195 33 12 H 1S 0.06680 -0.09899 -0.13393 -0.15562 0.14817 34 13 H 1S 0.07649 -0.12625 -0.10256 -0.14351 0.18944 35 14 C 1S 0.21559 -0.30645 0.29616 0.34495 0.30538 36 1PX -0.10057 0.05537 -0.11717 -0.02659 0.09466 37 1PY -0.07549 0.08027 0.00609 0.00261 -0.01181 38 1PZ 0.00095 -0.00174 -0.00050 -0.00241 0.00264 39 15 H 1S 0.08396 -0.14501 0.07979 0.13749 0.20312 40 16 H 1S 0.07072 -0.10403 0.14416 0.16092 0.13657 6 7 8 9 10 O O O O O Eigenvalues -- -0.77236 -0.71749 -0.62382 -0.60374 -0.57668 1 1 C 1S 0.07365 -0.25129 -0.03427 0.01864 -0.18794 2 1PX -0.09739 0.07453 0.34977 -0.13708 0.13511 3 1PY -0.18771 -0.17159 -0.14438 -0.30034 -0.08380 4 1PZ 0.00220 0.00093 0.00127 -0.01135 0.00743 5 2 C 1S -0.29055 0.11684 -0.01717 -0.08841 0.17325 6 1PX 0.02967 0.29087 -0.06504 0.29151 -0.01444 7 1PY -0.20621 -0.00448 -0.27427 -0.07751 0.26515 8 1PZ 0.00343 -0.00004 0.00435 -0.02180 0.00777 9 3 C 1S -0.29631 -0.12584 -0.02013 -0.07812 -0.17755 10 1PX 0.02245 -0.28352 -0.07461 0.29933 0.00543 11 1PY 0.19942 -0.00536 0.27445 0.11178 0.25646 12 1PZ 0.00169 0.00292 0.00228 -0.04107 0.01378 13 4 C 1S 0.06913 0.25390 -0.03101 0.01882 0.18565 14 1PX -0.10425 -0.07719 0.34394 -0.13265 -0.14729 15 1PY 0.18768 -0.16445 0.15109 0.29847 -0.09899 16 1PZ -0.00066 -0.00023 -0.00101 -0.01925 0.01176 17 5 H 1S 0.02784 -0.20536 -0.26405 -0.00940 -0.20617 18 6 H 1S -0.25502 0.04598 -0.18403 -0.09074 0.27752 19 7 H 1S -0.25059 -0.05529 -0.18682 -0.10691 -0.26981 20 8 H 1S 0.02598 0.20753 -0.26095 -0.01681 0.21783 21 9 C 1S 0.18797 -0.17914 -0.10740 0.05259 0.21122 22 1PX 0.02587 0.16145 -0.14927 -0.13632 0.11926 23 1PY 0.34021 0.11486 0.06031 -0.26235 -0.06800 24 1PZ 0.00856 0.00607 0.01028 -0.08667 0.03247 25 10 C 1S 0.20605 0.18436 -0.10698 0.01567 -0.20513 26 1PX 0.04250 -0.16431 -0.14973 -0.15035 -0.12299 27 1PY -0.33165 0.11546 -0.06409 0.25023 -0.10498 28 1PZ 0.00571 0.00358 0.00720 -0.04603 0.01872 29 11 C 1S -0.19728 0.27347 0.10395 0.03015 -0.03892 30 1PX -0.05374 0.19131 0.25453 -0.14430 -0.25471 31 1PY 0.14474 -0.06429 -0.10099 -0.19965 0.20305 32 1PZ 0.02272 0.00855 0.03168 -0.19327 0.06544 33 12 H 1S -0.16878 0.18144 0.11743 0.16936 -0.18383 34 13 H 1S -0.09539 0.20209 0.17491 -0.16788 -0.08175 35 14 C 1S -0.17930 -0.26849 0.11053 0.02824 0.02573 36 1PX -0.04312 -0.19911 0.26268 -0.18117 0.25828 37 1PY -0.17658 -0.05605 0.10069 0.30940 0.21063 38 1PZ -0.00113 0.00694 0.00257 -0.02210 0.00451 39 15 H 1S -0.06826 -0.20509 0.18473 -0.19347 0.10028 40 16 H 1S -0.19227 -0.16548 0.11682 0.21348 0.16759 11 12 13 14 15 O O O O O Eigenvalues -- -0.54468 -0.52024 -0.51782 -0.49701 -0.47959 1 1 C 1S 0.02903 -0.02500 0.05514 0.03594 -0.01171 2 1PX -0.12872 -0.23742 0.30349 -0.00886 0.08778 3 1PY -0.08460 0.02812 -0.18851 0.27959 0.11553 4 1PZ 0.12266 -0.00507 0.01248 -0.02719 0.36248 5 2 C 1S -0.03964 -0.07236 -0.00010 -0.09781 -0.00173 6 1PX 0.14144 -0.02344 -0.15099 -0.15050 -0.11817 7 1PY -0.00671 0.44025 -0.01899 -0.15484 -0.05168 8 1PZ 0.14364 -0.00817 0.01400 -0.02373 0.37464 9 3 C 1S 0.05184 0.06333 -0.00980 -0.01515 -0.04499 10 1PX 0.11654 -0.05336 -0.14488 -0.26143 -0.01217 11 1PY -0.02984 0.44886 -0.03944 0.05036 0.07680 12 1PZ 0.20409 -0.01143 0.02080 -0.02219 0.26676 13 4 C 1S -0.03644 0.03342 0.05348 -0.02352 0.01590 14 1PX -0.01781 0.29364 0.26026 0.14395 -0.04652 15 1PY 0.11866 0.01621 0.19174 -0.25678 -0.11980 16 1PZ 0.14272 -0.00731 0.00997 -0.02559 0.32025 17 5 H 1S 0.06624 0.14999 -0.23546 0.13080 -0.02289 18 6 H 1S -0.02397 0.28187 -0.01820 -0.15526 -0.04385 19 7 H 1S 0.04710 -0.29193 0.01682 -0.05086 -0.07769 20 8 H 1S -0.05088 -0.17538 -0.21045 -0.00800 0.09177 21 9 C 1S 0.00158 0.02359 -0.04449 0.05603 0.00580 22 1PX -0.06639 -0.19688 0.32863 0.15832 -0.03884 23 1PY -0.08010 0.02422 -0.22242 0.16607 0.00659 24 1PZ 0.36458 -0.01295 0.02830 -0.02525 0.19859 25 10 C 1S -0.00207 -0.02487 -0.05343 0.01562 0.02240 26 1PX -0.08278 0.25864 0.28629 -0.00429 0.07776 27 1PY 0.10495 0.02032 0.22627 -0.12955 -0.02964 28 1PZ 0.24505 -0.00836 0.01834 -0.02818 0.37507 29 11 C 1S 0.01184 0.02227 0.00113 0.05061 -0.00441 30 1PX 0.11161 0.16252 -0.32084 -0.04493 -0.10924 31 1PY 0.15566 -0.08545 0.17880 0.07954 -0.26448 32 1PZ 0.53678 -0.00240 0.02881 -0.01650 -0.21882 33 12 H 1S -0.30318 0.07621 -0.15290 -0.01154 0.23206 34 13 H 1S 0.33032 0.07742 -0.12797 -0.01011 -0.21084 35 14 C 1S -0.02539 -0.02208 -0.00088 -0.00264 0.03573 36 1PX -0.08402 -0.21931 -0.30343 -0.24066 -0.03034 37 1PY 0.15152 -0.08368 -0.12781 0.51381 -0.05254 38 1PZ 0.13340 -0.00117 0.01839 -0.02074 0.22854 39 15 H 1S -0.09583 -0.12193 -0.15651 -0.33153 -0.00138 40 16 H 1S 0.09032 -0.06270 -0.09796 0.37641 -0.02350 16 17 18 19 20 O O O O O Eigenvalues -- -0.44810 -0.43800 -0.39316 -0.36858 -0.29040 1 1 C 1S 0.01790 0.00016 0.00015 0.00149 0.00095 2 1PX -0.29113 -0.18273 -0.00164 0.01493 0.00537 3 1PY -0.17877 0.26172 0.00186 0.01861 0.00448 4 1PZ 0.12114 -0.03462 0.22912 0.48082 -0.22984 5 2 C 1S -0.00042 0.01641 0.00059 0.00477 0.00574 6 1PX 0.30482 0.21790 0.00420 0.00441 0.00609 7 1PY 0.15882 -0.26875 -0.00241 -0.03070 -0.01964 8 1PZ 0.11869 -0.03396 -0.12928 0.44440 -0.33132 9 3 C 1S 0.02086 -0.00256 0.00349 0.04186 0.05168 10 1PX -0.28928 -0.12741 0.00128 0.08077 0.07855 11 1PY -0.16690 0.28336 0.00654 0.03214 0.03296 12 1PZ 0.04171 -0.00727 0.43121 -0.33039 0.30723 13 4 C 1S -0.01838 -0.00439 -0.00083 -0.00809 -0.01036 14 1PX 0.29778 0.14114 0.00537 -0.03561 -0.02595 15 1PY 0.17991 -0.26912 0.00442 -0.00850 0.00585 16 1PZ 0.07400 -0.01863 0.51757 0.04203 0.30647 17 5 H 1S 0.15066 0.24547 0.00225 -0.00296 -0.00239 18 6 H 1S 0.13171 -0.22786 -0.00072 -0.03023 -0.01916 19 7 H 1S 0.14530 -0.24435 -0.00053 -0.01224 -0.00055 20 8 H 1S -0.30239 0.01063 -0.00149 0.03029 0.02042 21 9 C 1S -0.02105 -0.03331 -0.00387 0.00133 0.00343 22 1PX 0.26663 0.08593 0.00616 -0.03038 -0.01567 23 1PY 0.16810 -0.30828 -0.00337 -0.05535 -0.01625 24 1PZ -0.02811 0.01633 -0.02234 -0.47719 -0.25739 25 10 C 1S 0.01716 0.00357 0.00006 -0.03835 -0.04787 26 1PX -0.23206 -0.18898 -0.00366 -0.00056 -0.00338 27 1PY -0.11612 0.32099 -0.00183 0.08960 0.08565 28 1PZ 0.08351 -0.01754 -0.50284 -0.06449 0.14294 29 11 C 1S 0.02176 0.04288 0.00460 0.00049 -0.00056 30 1PX -0.12621 -0.21988 0.00612 0.19390 0.23288 31 1PY 0.08934 0.08087 0.00834 0.34130 0.41161 32 1PZ -0.16949 0.05137 0.01907 -0.09598 -0.32370 33 12 H 1S 0.03701 -0.08788 -0.01338 -0.12849 -0.03586 34 13 H 1S -0.13113 -0.04647 0.01492 0.13068 0.03524 35 14 C 1S -0.06305 0.01191 -0.00189 -0.01086 -0.01455 36 1PX 0.25821 0.11747 -0.00305 -0.04353 -0.02617 37 1PY 0.09404 -0.19043 -0.00252 0.00623 0.01528 38 1PZ 0.05403 -0.00212 -0.47168 -0.03967 0.45615 39 15 H 1S 0.10755 0.16249 -0.00236 -0.01638 -0.00613 40 16 H 1S 0.04534 -0.16052 0.00054 -0.00288 -0.00050 21 22 23 24 25 V V V V V Eigenvalues -- -0.04786 0.02823 0.03760 0.09958 0.15327 1 1 C 1S -0.00049 0.00084 0.00063 0.00005 0.06388 2 1PX -0.00276 0.00455 -0.00058 -0.00093 0.18383 3 1PY -0.00372 0.00716 -0.00212 -0.00156 -0.08258 4 1PZ 0.25459 0.49805 -0.25246 0.35130 0.00113 5 2 C 1S -0.00721 0.00504 0.00102 -0.00294 0.09709 6 1PX -0.01148 0.00597 0.00286 -0.00688 0.37853 7 1PY 0.00931 -0.00613 -0.00201 -0.00268 -0.15245 8 1PZ -0.34869 -0.47771 -0.10529 -0.37074 -0.00204 9 3 C 1S -0.04388 0.03070 0.00152 -0.01719 0.01418 10 1PX -0.06288 0.03719 -0.00283 -0.01738 0.34287 11 1PY -0.03050 0.01705 -0.00292 -0.01027 -0.05628 12 1PZ -0.32032 -0.29381 -0.42705 0.34765 -0.00027 13 4 C 1S 0.00788 -0.00632 -0.00003 0.00456 0.04168 14 1PX 0.01735 -0.00920 0.00549 0.00113 0.23921 15 1PY -0.00155 0.00494 0.00405 -0.00900 -0.18065 16 1PZ 0.32282 -0.08377 0.52749 -0.34148 -0.00259 17 5 H 1S 0.00045 -0.00072 0.00097 0.00000 0.20608 18 6 H 1S 0.01536 -0.01039 -0.00044 0.00678 0.10487 19 7 H 1S 0.00290 0.00138 -0.00049 -0.00355 -0.10688 20 8 H 1S -0.01475 0.00951 -0.00005 -0.00787 0.11017 21 9 C 1S 0.00088 0.00290 -0.00224 0.00053 -0.10051 22 1PX 0.00534 -0.00079 0.00851 -0.00332 0.31232 23 1PY 0.01666 0.00605 -0.00287 -0.01289 -0.18739 24 1PZ -0.25415 0.52174 -0.04253 -0.41334 0.00133 25 10 C 1S 0.03924 -0.03072 0.00081 0.01676 -0.01292 26 1PX 0.00221 0.00049 0.00396 0.00006 0.35560 27 1PY -0.06894 0.04816 0.00436 -0.02061 -0.28834 28 1PZ -0.16208 0.01100 0.51160 0.47102 -0.00109 29 11 C 1S -0.00160 -0.00047 -0.00263 -0.00061 -0.11001 30 1PX -0.20016 0.14100 -0.00103 -0.06868 0.22866 31 1PY -0.34935 0.25004 -0.00298 -0.12578 -0.12111 32 1PZ 0.33619 -0.23766 0.00638 0.09129 0.00319 33 12 H 1S -0.03982 0.07629 -0.00498 -0.06689 -0.05631 34 13 H 1S 0.03943 -0.07562 0.00915 0.06762 -0.06079 35 14 C 1S 0.01075 -0.00843 -0.00138 0.00419 -0.07113 36 1PX 0.02060 -0.00949 -0.00009 0.00210 0.15069 37 1PY -0.00248 0.00559 -0.00330 -0.00615 0.00009 38 1PZ 0.47177 -0.03163 -0.44792 -0.26286 0.00845 39 15 H 1S 0.00145 0.00272 -0.00225 -0.00304 -0.12446 40 16 H 1S 0.00168 -0.00186 0.00044 0.00187 0.08951 26 27 28 29 30 V V V V V Eigenvalues -- 0.15615 0.17849 0.18172 0.18829 0.19699 1 1 C 1S 0.01449 -0.11802 -0.20260 0.15777 -0.05308 2 1PX 0.18866 0.09272 -0.16632 0.37059 0.14007 3 1PY 0.31299 0.46256 0.15470 0.14018 -0.13144 4 1PZ -0.00013 -0.00340 0.00094 -0.00404 0.00178 5 2 C 1S -0.05104 0.01017 -0.10926 -0.36853 -0.13920 6 1PX 0.19939 0.25867 -0.36620 0.13419 0.06185 7 1PY 0.19942 0.03665 0.09040 0.28334 -0.19429 8 1PZ -0.00154 -0.00273 -0.00118 -0.00197 -0.00030 9 3 C 1S 0.07776 0.06406 0.07205 -0.35698 0.06128 10 1PX 0.18769 -0.30101 0.38635 0.03725 0.03891 11 1PY 0.20632 0.09253 0.08353 -0.29919 0.22847 12 1PZ 0.00614 -0.00233 -0.00451 -0.00091 -0.00033 13 4 C 1S 0.06372 0.07698 0.21553 0.14585 -0.29994 14 1PX 0.06752 -0.19365 0.20511 0.31673 0.10790 15 1PY 0.24609 0.48755 0.14929 -0.06660 0.08746 16 1PZ -0.01192 -0.00088 -0.00307 0.00523 -0.00477 17 5 H 1S 0.00064 -0.05859 -0.06850 0.13377 0.21586 18 6 H 1S -0.20918 -0.05312 -0.01140 0.01198 0.30139 19 7 H 1S 0.19470 0.05623 0.02305 -0.01592 0.17413 20 8 H 1S 0.17761 0.02482 0.09172 0.12637 0.36921 21 9 C 1S 0.05640 -0.11919 -0.28702 0.11186 -0.33428 22 1PX 0.18628 -0.09731 0.33819 -0.24871 -0.12016 23 1PY 0.43488 -0.32514 -0.09042 -0.13042 0.19444 24 1PZ -0.02981 0.01210 0.00051 0.01799 -0.01058 25 10 C 1S -0.08016 0.07350 0.28684 0.09817 -0.15907 26 1PX 0.16881 0.10027 -0.35032 -0.21252 -0.09592 27 1PY 0.38494 -0.34065 -0.10016 0.01185 -0.12198 28 1PZ 0.00367 0.00069 0.00248 -0.00366 0.00583 29 11 C 1S -0.00748 0.03087 0.01595 -0.01813 0.16774 30 1PX -0.02989 0.00005 0.08309 -0.05256 -0.30108 31 1PY -0.04404 0.02305 -0.05081 0.03384 0.16749 32 1PZ 0.09470 -0.06186 0.00363 -0.08405 0.03853 33 12 H 1S 0.07073 -0.06821 -0.07878 -0.01950 0.07247 34 13 H 1S -0.04980 0.02516 -0.08311 0.11470 0.00715 35 14 C 1S -0.10147 -0.01091 -0.01137 -0.01028 0.06713 36 1PX 0.19103 0.01660 -0.09325 -0.11644 -0.15722 37 1PY 0.16338 -0.08684 -0.04793 0.01572 -0.15315 38 1PZ -0.00867 0.00555 0.00455 0.00029 -0.00138 39 15 H 1S 0.00174 -0.07241 0.08901 0.13900 0.00295 40 16 H 1S -0.11739 0.12586 0.07214 -0.02475 0.09318 31 32 33 34 35 V V V V V Eigenvalues -- 0.19812 0.21025 0.21668 0.22192 0.22267 1 1 C 1S 0.39107 -0.29075 -0.05376 -0.28013 0.11379 2 1PX 0.00400 0.02838 0.01342 0.09726 -0.36318 3 1PY -0.00935 -0.01896 0.04865 -0.21483 -0.01484 4 1PZ 0.00015 -0.00044 -0.00107 0.00107 0.00080 5 2 C 1S -0.28022 0.08727 -0.28447 0.12474 0.21207 6 1PX 0.00811 -0.15361 -0.09051 -0.20284 -0.04776 7 1PY 0.10136 -0.08227 -0.32910 0.07806 0.01710 8 1PZ -0.00089 0.00141 0.00347 0.00075 0.00085 9 3 C 1S 0.29307 -0.11133 -0.21491 0.13359 -0.31334 10 1PX -0.05109 0.15617 -0.11732 -0.21599 -0.00822 11 1PY -0.02348 -0.09237 0.24338 -0.11449 0.06375 12 1PZ -0.00113 -0.00244 -0.00474 -0.00250 -0.00563 13 4 C 1S -0.27219 0.29165 0.02205 -0.27241 -0.12297 14 1PX -0.09113 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34 13 H 1S 0.00173 0.15101 -0.01752 0.03058 0.17422 35 14 C 1S -0.19068 -0.09279 -0.04034 0.06461 0.04444 36 1PX 0.25724 0.32402 0.11361 0.04823 0.19156 37 1PY 0.15837 0.13434 0.19835 0.26274 -0.06787 38 1PZ -0.00038 -0.00269 -0.00078 -0.00013 0.00217 39 15 H 1S 0.00372 -0.15975 0.03902 0.03895 -0.23287 40 16 H 1S -0.00926 -0.04405 -0.17608 -0.28295 0.04610 36 37 38 39 40 V V V V V Eigenvalues -- 0.22681 0.22937 0.23222 0.23451 0.24169 1 1 C 1S 0.07554 0.04066 -0.13610 0.01529 -0.04332 2 1PX 0.22799 -0.07132 -0.00157 -0.05634 -0.11471 3 1PY -0.25238 0.03993 -0.02386 -0.07300 0.03510 4 1PZ 0.00023 -0.00183 -0.00002 0.00252 -0.00014 5 2 C 1S 0.03440 0.09004 -0.03530 0.13035 0.10165 6 1PX -0.04206 0.10209 -0.12860 -0.00689 0.01396 7 1PY 0.33549 -0.07047 -0.10284 0.05801 -0.10796 8 1PZ -0.00112 0.00395 0.00271 -0.00423 0.00042 9 3 C 1S -0.07309 0.07339 0.04312 -0.11945 -0.08511 10 1PX -0.04492 0.10013 -0.09763 -0.03946 0.00603 11 1PY 0.35772 0.06011 -0.09171 0.13125 -0.12763 12 1PZ -0.00932 -0.01819 0.00108 0.01555 0.00154 13 4 C 1S -0.13173 0.04131 -0.04718 -0.06309 0.05177 14 1PX -0.20139 -0.04387 0.03844 0.04337 0.11196 15 1PY -0.21539 -0.03477 0.12653 -0.03818 0.03229 16 1PZ 0.00427 0.00459 -0.00168 -0.00450 0.00069 17 5 H 1S 0.21638 -0.09022 0.09369 -0.01866 -0.05982 18 6 H 1S -0.30773 -0.00197 0.08078 -0.12975 0.00772 19 7 H 1S 0.35248 -0.00223 -0.10547 0.17773 -0.03692 20 8 H 1S -0.14873 -0.06929 0.10662 0.05162 0.05154 21 9 C 1S -0.08613 -0.10844 0.19872 -0.06954 0.00090 22 1PX 0.04584 0.08018 0.07274 -0.02009 -0.23966 23 1PY -0.09236 0.09438 0.00268 -0.21873 0.09511 24 1PZ 0.02352 0.07078 0.00699 -0.06047 -0.00974 25 10 C 1S 0.16394 -0.10723 0.05436 0.13155 -0.03679 26 1PX -0.03931 0.10278 0.07468 0.14647 0.20627 27 1PY -0.02294 -0.10780 0.25399 -0.15056 0.05595 28 1PZ -0.00470 -0.01739 -0.00620 0.01507 0.00367 29 11 C 1S 0.11028 -0.11954 -0.28627 -0.21375 0.46811 30 1PX 0.03439 -0.25390 -0.01996 0.00923 0.11971 31 1PY -0.10512 -0.19052 -0.04093 0.25627 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0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07148 37 1PY 0.00000 1.11065 38 1PZ 0.00000 0.00000 1.01286 39 15 H 1S 0.00000 0.00000 0.00000 0.83936 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84912 Gross orbital populations: 1 1 1 C 1S 1.10651 2 1PX 1.04321 3 1PY 0.99743 4 1PZ 0.99988 5 2 C 1S 1.11039 6 1PX 0.97929 7 1PY 1.06894 8 1PZ 1.00320 9 3 C 1S 1.11101 10 1PX 0.97627 11 1PY 1.07336 12 1PZ 1.01410 13 4 C 1S 1.10711 14 1PX 1.03978 15 1PY 0.99783 16 1PZ 0.98728 17 5 H 1S 0.85226 18 6 H 1S 0.84747 19 7 H 1S 0.84382 20 8 H 1S 0.85304 21 9 C 1S 1.06105 22 1PX 0.96208 23 1PY 0.96070 24 1PZ 0.95654 25 10 C 1S 1.06239 26 1PX 0.96502 27 1PY 0.96827 28 1PZ 0.97846 29 11 C 1S 1.12487 30 1PX 1.07384 31 1PY 1.13564 32 1PZ 1.05259 33 12 H 1S 0.83640 34 13 H 1S 0.83626 35 14 C 1S 1.13026 36 1PX 1.07148 37 1PY 1.11065 38 1PZ 1.01286 39 15 H 1S 0.83936 40 16 H 1S 0.84912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132005 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852257 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847468 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 0.843815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853041 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.940364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.974136 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.386942 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836405 13 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.836256 0.000000 0.000000 0.000000 14 C 0.000000 4.325255 0.000000 0.000000 15 H 0.000000 0.000000 0.839356 0.000000 16 H 0.000000 0.000000 0.000000 0.849116 Mulliken charges: 1 1 C -0.147035 2 C -0.161816 3 C -0.174734 4 C -0.132005 5 H 0.147743 6 H 0.152532 7 H 0.156185 8 H 0.146959 9 C 0.059636 10 C 0.025864 11 C -0.386942 12 H 0.163595 13 H 0.163744 14 C -0.325255 15 H 0.160644 16 H 0.150884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000708 2 C -0.009284 3 C -0.018550 4 C 0.014954 9 C 0.059636 10 C 0.025864 11 C -0.059603 14 C -0.013726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3290 Y= 0.1522 Z= 0.0646 Tot= 0.3682 N-N= 1.891335967691D+02 E-N=-3.277264101005D+02 KE=-2.492004124633D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.123745 -1.114356 2 O -1.022541 -1.011653 3 O -0.996348 -0.989596 4 O -0.883160 -0.877406 5 O -0.848756 -0.844166 6 O -0.772362 -0.757363 7 O -0.717493 -0.712715 8 O -0.623823 -0.605792 9 O -0.603735 -0.555241 10 O -0.576680 -0.583512 11 O -0.544685 -0.536149 12 O -0.520239 -0.497988 13 O -0.517823 -0.477182 14 O -0.497014 -0.484180 15 O -0.479588 -0.469080 16 O -0.448105 -0.421969 17 O -0.438001 -0.421457 18 O -0.393164 -0.398422 19 O -0.368579 -0.378489 20 O -0.290396 -0.323304 21 V -0.047864 -0.302373 22 V 0.028225 -0.260769 23 V 0.037601 -0.249631 24 V 0.099583 -0.216086 25 V 0.153272 -0.175789 26 V 0.156148 -0.177782 27 V 0.178490 -0.146048 28 V 0.181717 -0.173955 29 V 0.188291 -0.183734 30 V 0.196991 -0.213923 31 V 0.198124 -0.237652 32 V 0.210254 -0.185704 33 V 0.216678 -0.217707 34 V 0.221921 -0.208620 35 V 0.222675 -0.206758 36 V 0.226808 -0.195020 37 V 0.229367 -0.206616 38 V 0.232225 -0.221010 39 V 0.234512 -0.206919 40 V 0.241690 -0.219358 Total kinetic energy from orbitals=-2.492004124633D+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 0.048253931 -0.040885290 0.000888253 2 6 -0.067019326 -0.056874032 0.001260538 3 6 -0.076421733 -0.026317620 0.018306392 4 6 -0.011491475 0.060246706 -0.000074411 5 1 0.002614979 0.004651724 -0.000098921 6 1 -0.002989023 0.003934376 -0.001027915 7 1 0.002531791 -0.004409311 -0.000531028 8 1 0.005237254 -0.000024380 -0.001871961 9 6 0.000446044 0.047534656 0.000472037 10 6 0.061861882 -0.018310405 -0.017333606 11 6 0.006468810 0.020268867 -0.001998872 12 1 -0.008956693 0.014219042 -0.009760267 13 1 0.016442433 0.000955087 0.009032765 14 6 0.002645518 -0.004475308 0.001476281 15 1 0.010934705 -0.000215326 0.000797350 16 1 0.009440903 -0.000298787 0.000463367 ------------------------------------------------------------------- Cartesian Forces: Max 0.076421733 RMS 0.025256232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085564608 RMS 0.018028823 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 0.02309 0.02323 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42224 Eigenvalues --- 0.42380 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-5.65227117D-02 EMin= 2.15216149D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.09769662 RMS(Int)= 0.00406835 Iteration 2 RMS(Cart)= 0.00463469 RMS(Int)= 0.00022507 Iteration 3 RMS(Cart)= 0.00002192 RMS(Int)= 0.00022433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.02872 0.00000 -0.05637 -0.05658 2.57989 R2 2.63584 0.04470 0.00000 0.07612 0.07569 2.71154 R3 2.07796 -0.00534 0.00000 -0.01308 -0.01308 2.06488 R4 2.07805 -0.00490 0.00000 -0.01202 -0.01202 2.06603 R5 2.63562 0.06425 0.00000 0.12232 0.12253 2.75816 R6 2.63643 -0.02648 0.00000 -0.05252 -0.05275 2.58368 R7 2.07825 -0.00508 0.00000 -0.01247 -0.01247 2.06578 R8 2.63584 0.05799 0.00000 0.11049 0.11068 2.74651 R9 2.07795 -0.00524 0.00000 -0.01283 -0.01283 2.06512 R10 2.63697 0.08556 0.00000 0.16530 0.16573 2.80271 R11 2.56096 0.03768 0.00000 0.06103 0.06103 2.62199 R12 2.56096 0.02304 0.00000 0.03732 0.03732 2.59828 R13 2.02201 0.00431 0.00000 0.00971 0.00971 2.03171 R14 2.02201 0.00478 0.00000 0.01076 0.01076 2.03277 R15 2.02201 0.00535 0.00000 0.01204 0.01204 2.03405 R16 2.02201 0.00494 0.00000 0.01111 0.01111 2.03312 A1 2.09437 0.01099 0.00000 0.01827 0.01762 2.11199 A2 2.09435 -0.00543 0.00000 -0.00885 -0.00853 2.08582 A3 2.09447 -0.00556 0.00000 -0.00942 -0.00910 2.08537 A4 2.09406 -0.00363 0.00000 -0.01287 -0.01287 2.08118 A5 2.09455 0.00596 0.00000 0.01997 0.01996 2.11451 A6 2.09458 -0.00233 0.00000 -0.00709 -0.00710 2.08748 A7 2.09411 -0.00301 0.00000 -0.00956 -0.00960 2.08452 A8 2.09448 0.00600 0.00000 0.01900 0.01889 2.11337 A9 2.09459 -0.00298 0.00000 -0.00944 -0.00948 2.08511 A10 2.09440 0.01141 0.00000 0.01920 0.01852 2.11292 A11 2.09453 -0.00573 0.00000 -0.00971 -0.00938 2.08516 A12 2.09426 -0.00568 0.00000 -0.00950 -0.00918 2.08508 A13 2.09429 -0.01611 0.00000 -0.03510 -0.03444 2.05985 A14 2.09455 -0.00036 0.00000 -0.00895 -0.00928 2.08527 A15 2.09434 0.01647 0.00000 0.04403 0.04370 2.13804 A16 2.09429 -0.01825 0.00000 -0.04133 -0.04067 2.05363 A17 2.09103 0.00134 0.00000 -0.00385 -0.00422 2.08681 A18 2.09786 0.01691 0.00000 0.04518 0.04482 2.14268 A19 2.09836 0.00373 0.00000 0.01662 0.01660 2.11495 A20 2.09241 0.00587 0.00000 0.02618 0.02616 2.11857 A21 2.09241 -0.00960 0.00000 -0.04280 -0.04282 2.04959 A22 2.09836 0.00743 0.00000 0.03312 0.03310 2.13145 A23 2.09241 0.00443 0.00000 0.01973 0.01971 2.11212 A24 2.09241 -0.01186 0.00000 -0.05285 -0.05287 2.03954 D1 3.14078 0.00019 0.00000 0.00227 0.00215 -3.14026 D2 0.00056 -0.00035 0.00000 -0.00431 -0.00437 -0.00380 D3 -0.00091 -0.00012 0.00000 -0.00152 -0.00154 -0.00244 D4 -3.14112 -0.00065 0.00000 -0.00809 -0.00806 3.13401 D5 0.00026 -0.00029 0.00000 -0.00357 -0.00349 -0.00323 D6 3.14140 -0.00092 0.00000 -0.01146 -0.01132 3.13008 D7 -3.14124 0.00002 0.00000 0.00022 0.00020 -3.14104 D8 -0.00010 -0.00062 0.00000 -0.00767 -0.00763 -0.00773 D9 -0.00099 0.00017 0.00000 0.00191 0.00162 0.00063 D10 3.14059 -0.00088 0.00000 -0.01077 -0.01068 3.12992 D11 -3.14120 -0.00036 0.00000 -0.00467 -0.00492 3.13706 D12 0.00038 -0.00141 0.00000 -0.01734 -0.01722 -0.01683 D13 3.14116 -0.00058 0.00000 -0.00715 -0.00703 3.13413 D14 0.00001 0.00006 0.00000 0.00074 0.00080 0.00082 D15 -0.00066 0.00113 0.00000 0.01390 0.01406 0.01340 D16 3.14138 0.00176 0.00000 0.02179 0.02189 -3.11991 D17 0.00023 -0.00133 0.00000 -0.01634 -0.01631 -0.01608 D18 3.13844 -0.00163 0.00000 -0.02027 -0.02019 3.11824 D19 -3.14158 0.00038 0.00000 0.00471 0.00479 -3.13679 D20 -0.00338 0.00007 0.00000 0.00079 0.00090 -0.00247 D21 0.00060 0.00067 0.00000 0.00842 0.00835 0.00895 D22 -3.14099 0.00172 0.00000 0.02114 0.02107 -3.11992 D23 -3.13761 0.00100 0.00000 0.01245 0.01247 -3.12514 D24 0.00399 0.00205 0.00000 0.02517 0.02519 0.02918 D25 0.97060 -0.01534 0.00000 -0.17767 -0.17760 0.79300 D26 -2.17099 -0.01426 0.00000 -0.16519 -0.16512 -2.33611 D27 -2.17438 -0.01570 0.00000 -0.18175 -0.18182 -2.35620 D28 0.96722 -0.01462 0.00000 -0.16927 -0.16934 0.79787 D29 3.13960 0.00121 0.00000 0.01432 0.01444 -3.12914 D30 -0.00199 0.00013 0.00000 0.00174 0.00186 -0.00013 D31 -0.00200 0.00016 0.00000 0.00162 0.00149 -0.00051 D32 3.13960 -0.00092 0.00000 -0.01096 -0.01109 3.12851 Item Value Threshold Converged? Maximum Force 0.085565 0.000450 NO RMS Force 0.018029 0.000300 NO Maximum Displacement 0.333900 0.001800 NO RMS Displacement 0.097933 0.001200 NO Predicted change in Energy=-3.422293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934432 0.519456 0.070621 2 6 0 -1.569483 0.494452 0.060147 3 6 0 -2.988363 2.958523 0.096321 4 6 0 -3.650873 1.762573 0.086968 5 1 0 -3.490038 -0.421401 0.062902 6 1 0 -1.053041 -0.469082 0.046493 7 1 0 -3.560871 3.889767 0.101629 8 1 0 -4.743643 1.753395 0.084145 9 6 0 -1.536142 3.012147 0.073349 10 6 0 -0.791655 1.729475 0.060446 11 6 0 -0.898620 4.244378 0.055519 12 1 0 -1.205874 5.039551 0.710663 13 1 0 -0.086584 4.445268 -0.620764 14 6 0 0.581833 1.666204 0.063678 15 1 0 1.195501 2.550429 0.075372 16 1 0 1.093185 0.719616 0.066112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365217 0.000000 3 C 2.439798 2.843620 0.000000 4 C 1.434885 2.437424 1.367225 0.000000 5 H 1.092690 2.127751 3.417116 2.190021 0.000000 6 H 2.125422 1.093296 3.936551 3.425004 2.437519 7 H 3.428175 3.936434 1.093165 2.129148 4.311924 8 H 2.189985 3.414792 2.129199 1.092812 2.510321 9 C 2.858099 2.517950 1.453393 2.456361 3.950579 10 C 2.460841 1.459555 2.517414 2.859532 3.450732 11 C 4.244974 3.809466 2.454000 3.706109 5.337135 12 H 4.881478 4.605791 2.808089 4.135892 5.954746 13 H 4.899005 4.274527 3.338405 4.516846 5.977907 14 C 3.698540 2.449731 3.797033 4.233867 4.575832 15 H 4.602306 3.445637 4.203772 4.910010 5.548532 16 H 4.032590 2.672178 4.655389 4.857394 4.723120 6 7 8 9 10 6 H 0.000000 7 H 5.029097 0.000000 8 H 4.308290 2.441996 0.000000 9 C 3.514692 2.206931 3.445669 0.000000 10 C 2.214085 3.512423 3.952131 1.483129 0.000000 11 C 4.715998 2.686160 4.581487 1.387497 2.517182 12 H 5.550632 2.690527 4.869000 2.150724 3.398671 13 H 5.052733 3.591811 5.425060 2.153335 2.887335 14 C 2.689341 4.701880 5.326230 2.509477 1.374949 15 H 3.764867 4.941416 5.992393 2.770390 2.150111 16 H 2.453502 5.631284 5.927696 3.488425 2.138333 11 12 13 14 15 11 C 0.000000 12 H 1.075136 0.000000 13 H 1.075694 1.838119 0.000000 14 C 2.973010 3.872203 2.939122 0.000000 15 H 2.693548 3.516522 2.391394 1.076373 0.000000 16 H 4.048623 4.935884 3.967888 1.075879 1.833692 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 -1.866516 0.683153 0.006682 2 6 0 -0.710600 1.409517 -0.001824 3 6 0 -0.653169 -1.433523 -0.002485 4 6 0 -1.838058 -0.751449 0.008260 5 1 0 -2.828131 1.201981 0.015970 6 1 0 -0.765930 2.501412 -0.001527 7 1 0 -0.662451 -2.526615 0.006128 8 1 0 -2.778463 -1.307829 0.026088 9 6 0 0.618191 -0.729263 0.000812 10 6 0 0.593288 0.753646 -0.004852 11 6 0 1.800654 -1.454964 0.017827 12 1 0 1.942718 -2.302800 -0.627858 13 1 0 2.605442 -1.199105 0.684138 14 6 0 1.736637 1.517013 -0.027427 15 1 0 2.718683 1.076609 -0.041856 16 1 0 1.685564 2.591565 -0.043037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1858953 2.3383951 1.3549803 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 186.2113679223 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000844 -0.000876 -0.003082 Ang= 0.38 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) = 0.113738191606 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0046 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 0.019688642 -0.012439486 0.000283136 2 6 -0.020558352 -0.003468270 0.000278508 3 6 -0.013906565 -0.016312703 0.014055848 4 6 -0.000850469 0.023980151 -0.000093194 5 1 -0.001703476 0.002904101 0.000177083 6 1 0.002380115 0.004255261 -0.000465274 7 1 0.004617395 -0.000095724 -0.000038122 8 1 0.001734205 -0.002815195 -0.001090353 9 6 0.020989623 0.027118435 -0.000276969 10 6 0.032221620 0.003635933 -0.013015021 11 6 -0.015233495 -0.033506245 -0.001500127 12 1 -0.008015109 0.006030807 -0.011644020 13 1 0.009850440 -0.002613050 0.011994237 14 6 -0.036165334 0.003551950 0.001017388 15 1 0.001860659 -0.001457371 -0.000340194 16 1 0.003090101 0.001231405 0.000657073 ------------------------------------------------------------------- Cartesian Forces: Max 0.036165334 RMS 0.012792770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032862858 RMS 0.007006877 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= -3.04D-02 DEPred=-3.42D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D-01 1.3848D+00 Trust test= 8.88D-01 RLast= 4.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02160 0.02315 0.02330 0.02407 Eigenvalues --- 0.02682 0.02682 0.02686 0.15599 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16196 0.22000 0.22359 0.24450 0.24996 Eigenvalues --- 0.25298 0.33483 0.33713 0.33724 0.33726 Eigenvalues --- 0.37206 0.37230 0.37230 0.37241 0.38995 Eigenvalues --- 0.42386 0.44015 0.46459 0.46467 0.47643 Eigenvalues --- 0.53909 0.77271 RFO step: Lambda=-2.46973255D-02 EMin= 2.15339111D-02 Quartic linear search produced a step of 0.21549. Iteration 1 RMS(Cart)= 0.05581927 RMS(Int)= 0.03085337 Iteration 2 RMS(Cart)= 0.03711937 RMS(Int)= 0.00220062 Iteration 3 RMS(Cart)= 0.00228835 RMS(Int)= 0.00011381 Iteration 4 RMS(Cart)= 0.00000663 RMS(Int)= 0.00011364 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57989 -0.01302 -0.01219 -0.02991 -0.04217 2.53772 R2 2.71154 0.00973 0.01631 0.02270 0.03887 2.75041 R3 2.06488 -0.00164 -0.00282 -0.00513 -0.00794 2.05694 R4 2.06603 -0.00262 -0.00259 -0.00812 -0.01071 2.05532 R5 2.75816 0.00308 0.02641 0.00809 0.03457 2.79273 R6 2.58368 -0.01403 -0.01137 -0.03217 -0.04362 2.54006 R7 2.06578 -0.00250 -0.00269 -0.00776 -0.01045 2.05533 R8 2.74651 0.00376 0.02385 0.00951 0.03341 2.77992 R9 2.06512 -0.00171 -0.00277 -0.00534 -0.00811 2.05701 R10 2.80271 -0.00768 0.03571 -0.01589 0.01997 2.82268 R11 2.62199 -0.03286 0.01315 -0.06386 -0.05071 2.57128 R12 2.59828 -0.03133 0.00804 -0.06107 -0.05303 2.54525 R13 2.03171 -0.00034 0.00209 -0.00086 0.00123 2.03294 R14 2.03277 -0.00059 0.00232 -0.00155 0.00077 2.03354 R15 2.03405 -0.00014 0.00260 -0.00027 0.00232 2.03637 R16 2.03312 0.00039 0.00239 0.00118 0.00358 2.03669 A1 2.11199 -0.00078 0.00380 -0.00330 0.00028 2.11226 A2 2.08582 0.00343 -0.00184 0.01984 0.01811 2.10393 A3 2.08537 -0.00265 -0.00196 -0.01655 -0.01840 2.06697 A4 2.08118 0.00344 -0.00277 0.02162 0.01884 2.10002 A5 2.11451 0.00161 0.00430 0.00749 0.01178 2.12629 A6 2.08748 -0.00505 -0.00153 -0.02913 -0.03067 2.05681 A7 2.08452 0.00322 -0.00207 0.02029 0.01814 2.10266 A8 2.11337 0.00157 0.00407 0.00709 0.01102 2.12438 A9 2.08511 -0.00480 -0.00204 -0.02773 -0.02983 2.05528 A10 2.11292 -0.00095 0.00399 -0.00411 -0.00037 2.11255 A11 2.08516 -0.00246 -0.00202 -0.01551 -0.01742 2.06773 A12 2.08508 0.00341 -0.00198 0.01959 0.01772 2.10280 A13 2.05985 -0.00051 -0.00742 -0.00280 -0.01002 2.04983 A14 2.08527 0.00281 -0.00200 0.01141 0.00931 2.09458 A15 2.13804 -0.00230 0.00942 -0.00858 0.00073 2.13877 A16 2.05363 -0.00095 -0.00876 -0.00463 -0.01321 2.04042 A17 2.08681 0.00390 -0.00091 0.01577 0.01470 2.10151 A18 2.14268 -0.00296 0.00966 -0.01127 -0.00176 2.14092 A19 2.11495 0.00130 0.00358 0.00799 0.01156 2.12651 A20 2.11857 0.00216 0.00564 0.01330 0.01894 2.13751 A21 2.04959 -0.00346 -0.00923 -0.02123 -0.03047 2.01913 A22 2.13145 0.00096 0.00713 0.00617 0.01329 2.14475 A23 2.11212 0.00288 0.00425 0.01747 0.02170 2.13383 A24 2.03954 -0.00384 -0.01139 -0.02370 -0.03510 2.00444 D1 -3.14026 0.00007 0.00046 0.00191 0.00238 -3.13788 D2 -0.00380 -0.00016 -0.00094 -0.00377 -0.00472 -0.00853 D3 -0.00244 -0.00003 -0.00033 -0.00067 -0.00102 -0.00346 D4 3.13401 -0.00026 -0.00174 -0.00636 -0.00812 3.12589 D5 -0.00323 -0.00027 -0.00075 -0.00650 -0.00722 -0.01045 D6 3.13008 -0.00046 -0.00244 -0.01119 -0.01360 3.11648 D7 -3.14104 -0.00018 0.00004 -0.00399 -0.00397 3.13817 D8 -0.00773 -0.00036 -0.00165 -0.00869 -0.01035 -0.01808 D9 0.00063 0.00006 0.00035 0.00161 0.00178 0.00241 D10 3.12992 -0.00047 -0.00230 -0.01054 -0.01301 3.11691 D11 3.13706 -0.00014 -0.00106 -0.00394 -0.00501 3.13205 D12 -0.01683 -0.00068 -0.00371 -0.01609 -0.01980 -0.03664 D13 3.13413 -0.00009 -0.00151 -0.00120 -0.00303 3.13110 D14 0.00082 0.00013 0.00017 0.00366 0.00364 0.00446 D15 0.01340 0.00076 0.00303 0.01874 0.02184 0.03524 D16 -3.11991 0.00097 0.00472 0.02359 0.02851 -3.09140 D17 -0.01608 -0.00083 -0.00351 -0.02025 -0.02378 -0.03985 D18 3.11824 -0.00064 -0.00435 -0.01569 -0.02005 3.09819 D19 -3.13679 -0.00008 0.00103 -0.00087 -0.00011 -3.13690 D20 -0.00247 0.00012 0.00019 0.00368 0.00362 0.00115 D21 0.00895 0.00039 0.00180 0.00986 0.01152 0.02046 D22 -3.11992 0.00089 0.00454 0.02222 0.02654 -3.09338 D23 -3.12514 0.00016 0.00269 0.00506 0.00765 -3.11749 D24 0.02918 0.00066 0.00543 0.01742 0.02268 0.05186 D25 0.79300 -0.01329 -0.03827 -0.29058 -0.32885 0.46415 D26 -2.33611 -0.01356 -0.03558 -0.29603 -0.33161 -2.66772 D27 -2.35620 -0.01307 -0.03918 -0.28578 -0.32497 -2.68117 D28 0.79787 -0.01335 -0.03649 -0.29123 -0.32773 0.47014 D29 -3.12914 -0.00003 0.00311 0.00010 0.00332 -3.12582 D30 -0.00013 -0.00028 0.00040 -0.00553 -0.00502 -0.00515 D31 -0.00051 -0.00058 0.00032 -0.01263 -0.01242 -0.01293 D32 3.12851 -0.00082 -0.00239 -0.01826 -0.02076 3.10775 Item Value Threshold Converged? Maximum Force 0.032863 0.000450 NO RMS Force 0.007007 0.000300 NO Maximum Displacement 0.438619 0.001800 NO RMS Displacement 0.090885 0.001200 NO Predicted change in Energy=-1.596122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925203 0.514234 0.071254 2 6 0 -1.582833 0.488033 0.044025 3 6 0 -2.996895 2.950091 0.135021 4 6 0 -3.650192 1.775621 0.111715 5 1 0 -3.496994 -0.411859 0.056766 6 1 0 -1.052715 -0.461060 0.010395 7 1 0 -3.548036 3.887524 0.155382 8 1 0 -4.738384 1.749046 0.108765 9 6 0 -1.528621 3.019658 0.076832 10 6 0 -0.778982 1.728139 0.042941 11 6 0 -0.905064 4.228767 0.051657 12 1 0 -1.354412 5.108061 0.478555 13 1 0 0.060592 4.371464 -0.401274 14 6 0 0.566578 1.668360 0.043917 15 1 0 1.191240 2.546335 0.057456 16 1 0 1.100821 0.732338 0.050192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342902 0.000000 3 C 2.437746 2.840701 0.000000 4 C 1.455453 2.436481 1.344143 0.000000 5 H 1.088486 2.115178 3.399843 2.193526 0.000000 6 H 2.112135 1.087627 3.928272 3.429270 2.445214 7 H 3.431338 3.928226 1.087636 2.114823 4.300816 8 H 2.194037 3.398802 2.115652 1.088521 2.492642 9 C 2.868383 2.532418 1.471072 2.459656 3.956033 10 C 2.465893 1.477850 2.533926 2.872426 3.459388 11 C 4.228369 3.801647 2.453104 3.682018 5.315406 12 H 4.872015 4.646036 2.733606 4.063291 5.936167 13 H 4.900661 4.240303 3.414109 4.557573 5.978828 14 C 3.677674 2.452170 3.788070 4.218679 4.565095 15 H 4.590722 3.454311 4.208267 4.902693 5.543504 16 H 4.031982 2.694758 4.660140 4.864602 4.738051 6 7 8 9 10 6 H 0.000000 7 H 5.015758 0.000000 8 H 4.298652 2.447895 0.000000 9 C 3.513730 2.199409 3.452254 0.000000 10 C 2.206486 3.513295 3.960005 1.493696 0.000000 11 C 4.692332 2.666929 4.565810 1.360663 2.503820 12 H 5.596901 2.531035 4.782363 2.133813 3.456118 13 H 4.976164 3.683240 5.492484 2.140458 2.808803 14 C 2.675381 4.676234 5.305972 2.493381 1.346888 15 H 3.752595 4.926369 5.983205 2.760807 2.133408 16 H 2.462417 5.619443 5.927348 3.485184 2.127283 11 12 13 14 15 11 C 0.000000 12 H 1.075785 0.000000 13 H 1.076104 1.821788 0.000000 14 C 2.953214 3.963667 2.785855 0.000000 15 H 2.687955 3.635947 2.195426 1.077601 0.000000 16 H 4.030955 5.035735 3.811710 1.077772 1.816264 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 -1.853450 0.708235 0.010532 2 6 0 -0.711122 1.414237 0.004775 3 6 0 -0.676128 -1.426130 -0.021142 4 6 0 -1.835881 -0.747094 0.003423 5 1 0 -2.816752 1.214760 0.027392 6 1 0 -0.737529 2.501507 0.013683 7 1 0 -0.673555 -2.513753 -0.016419 8 1 0 -2.785883 -1.277685 0.032509 9 6 0 0.623757 -0.737793 0.002180 10 6 0 0.611968 0.755857 0.001747 11 6 0 1.776256 -1.460649 0.027234 12 1 0 1.830904 -2.455844 -0.377630 13 1 0 2.686568 -1.081800 0.458284 14 6 0 1.739537 1.491729 -0.032700 15 1 0 2.723860 1.053533 -0.050496 16 1 0 1.722751 2.568927 -0.063619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1976997 2.3521271 1.3581090 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 186.5196608302 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001609 -0.000781 0.004246 Ang= 0.53 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) = 0.958557296963E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.005031487 -0.001392344 0.000149462 2 6 0.005903238 0.004816353 -0.001047785 3 6 0.004824400 0.001522403 0.006333793 4 6 -0.003812659 -0.002777984 -0.000411364 5 1 -0.002675841 0.000718157 0.000436469 6 1 0.003273493 0.000563352 -0.000093453 7 1 0.001717545 0.002448184 0.000594343 8 1 -0.000677623 -0.002727730 0.000079906 9 6 0.008996711 0.009224106 0.000279826 10 6 -0.001832213 0.001515333 -0.006351391 11 6 -0.009129984 -0.017971629 -0.000797007 12 1 -0.002754355 0.003918121 -0.008417072 13 1 0.004791332 0.000053828 0.008624479 14 6 -0.007708634 0.000167858 0.001212948 15 1 0.001958484 -0.000411630 -0.000435888 16 1 0.002157594 0.000333622 -0.000157267 ------------------------------------------------------------------- Cartesian Forces: Max 0.017971629 RMS 0.004767002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015680005 RMS 0.003353189 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-02 DEPred=-1.60D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 8.4853D-01 2.0305D+00 Trust test= 1.12D+00 RLast= 6.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01733 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02158 0.02158 0.02205 0.02324 0.02338 Eigenvalues --- 0.02682 0.02685 0.02692 0.14887 0.15990 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16013 Eigenvalues --- 0.16185 0.21997 0.22292 0.24442 0.24999 Eigenvalues --- 0.25382 0.33713 0.33724 0.33726 0.33805 Eigenvalues --- 0.37164 0.37230 0.37230 0.37236 0.42342 Eigenvalues --- 0.42969 0.43825 0.46467 0.46636 0.48768 Eigenvalues --- 0.55040 0.73561 RFO step: Lambda=-5.42458343D-03 EMin= 1.73310809D-02 Quartic linear search produced a step of 0.78110. Iteration 1 RMS(Cart)= 0.06014818 RMS(Int)= 0.04211953 Iteration 2 RMS(Cart)= 0.05033469 RMS(Int)= 0.00405583 Iteration 3 RMS(Cart)= 0.00423724 RMS(Int)= 0.00011096 Iteration 4 RMS(Cart)= 0.00002286 RMS(Int)= 0.00010887 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53772 0.00748 -0.03294 0.04622 0.01326 2.55098 R2 2.75041 -0.00067 0.03036 -0.01373 0.01661 2.76702 R3 2.05694 0.00079 -0.00620 0.00701 0.00080 2.05774 R4 2.05532 0.00111 -0.00837 0.01061 0.00224 2.05756 R5 2.79273 -0.00431 0.02700 -0.01924 0.00776 2.80050 R6 2.54006 0.00653 -0.03407 0.04455 0.01048 2.55054 R7 2.05533 0.00125 -0.00816 0.01108 0.00292 2.05826 R8 2.77992 -0.00154 0.02610 -0.01000 0.01611 2.79603 R9 2.05701 0.00074 -0.00633 0.00693 0.00060 2.05760 R10 2.82268 -0.00663 0.01560 -0.01209 0.00353 2.82621 R11 2.57128 -0.01568 -0.03961 -0.00716 -0.04677 2.52451 R12 2.54525 -0.00359 -0.04142 0.02864 -0.01278 2.53247 R13 2.03294 0.00101 0.00096 0.00541 0.00636 2.03930 R14 2.03354 0.00068 0.00060 0.00435 0.00496 2.03850 R15 2.03637 0.00079 0.00181 0.00408 0.00590 2.04227 R16 2.03669 0.00078 0.00280 0.00303 0.00583 2.04252 A1 2.11226 -0.00196 0.00021 -0.00662 -0.00648 2.10579 A2 2.10393 0.00372 0.01415 0.01870 0.03286 2.13678 A3 2.06697 -0.00176 -0.01437 -0.01200 -0.02637 2.04061 A4 2.10002 0.00280 0.01472 0.01427 0.02894 2.12896 A5 2.12629 0.00085 0.00920 0.00175 0.01085 2.13714 A6 2.05681 -0.00364 -0.02395 -0.01575 -0.03975 2.01706 A7 2.10266 0.00244 0.01417 0.01123 0.02528 2.12794 A8 2.12438 0.00068 0.00860 0.00225 0.01071 2.13509 A9 2.05528 -0.00312 -0.02330 -0.01194 -0.03536 2.01992 A10 2.11255 -0.00226 -0.00029 -0.00766 -0.00801 2.10455 A11 2.06773 -0.00165 -0.01361 -0.01233 -0.02593 2.04180 A12 2.10280 0.00392 0.01384 0.02018 0.03402 2.13683 A13 2.04983 0.00107 -0.00783 0.00339 -0.00442 2.04541 A14 2.09458 -0.00006 0.00727 -0.00612 0.00114 2.09571 A15 2.13877 -0.00101 0.00057 0.00272 0.00328 2.14205 A16 2.04042 0.00162 -0.01032 0.00759 -0.00275 2.03767 A17 2.10151 -0.00068 0.01148 -0.01268 -0.00123 2.10028 A18 2.14092 -0.00094 -0.00138 0.00548 0.00408 2.14500 A19 2.12651 0.00155 0.00903 0.01107 0.02010 2.14661 A20 2.13751 0.00130 0.01479 0.00496 0.01975 2.15726 A21 2.01913 -0.00285 -0.02380 -0.01602 -0.03982 1.97930 A22 2.14475 0.00111 0.01038 0.00860 0.01888 2.16363 A23 2.13383 0.00153 0.01695 0.00419 0.02104 2.15487 A24 2.00444 -0.00263 -0.02742 -0.01224 -0.03977 1.96467 D1 -3.13788 -0.00005 0.00186 -0.00779 -0.00638 3.13893 D2 -0.00853 0.00025 -0.00369 0.01793 0.01417 0.00564 D3 -0.00346 0.00009 -0.00079 0.00566 0.00470 0.00124 D4 3.12589 0.00038 -0.00634 0.03138 0.02525 -3.13205 D5 -0.01045 -0.00002 -0.00564 0.00704 0.00144 -0.00901 D6 3.11648 0.00014 -0.01062 0.02225 0.01158 3.12806 D7 3.13817 -0.00017 -0.00310 -0.00625 -0.00929 3.12889 D8 -0.01808 -0.00001 -0.00809 0.00896 0.00085 -0.01723 D9 0.00241 -0.00034 0.00139 -0.02399 -0.02268 -0.02027 D10 3.11691 -0.00032 -0.01016 -0.00817 -0.01841 3.09850 D11 3.13205 -0.00001 -0.00392 0.00132 -0.00291 3.12913 D12 -0.03664 0.00001 -0.01547 0.01714 0.00135 -0.03528 D13 3.13110 0.00016 -0.00237 0.01618 0.01395 -3.13814 D14 0.00446 0.00005 0.00284 0.00094 0.00377 0.00823 D15 0.03524 -0.00007 0.01706 -0.02432 -0.00715 0.02809 D16 -3.09140 -0.00018 0.02227 -0.03956 -0.01734 -3.10873 D17 -0.03985 -0.00011 -0.01857 0.01641 -0.00225 -0.04210 D18 3.09819 -0.00006 -0.01566 0.01233 -0.00351 3.09468 D19 -3.13690 -0.00048 -0.00008 -0.02361 -0.02359 3.12270 D20 0.00115 -0.00042 0.00283 -0.02770 -0.02485 -0.02370 D21 0.02046 0.00028 0.00900 0.00718 0.01602 0.03648 D22 -3.09338 0.00026 0.02073 -0.00872 0.01173 -3.08165 D23 -3.11749 0.00022 0.00598 0.01140 0.01733 -3.10016 D24 0.05186 0.00020 0.01771 -0.00450 0.01304 0.06489 D25 0.46415 -0.00812 -0.25686 -0.11673 -0.37356 0.09059 D26 -2.66772 -0.00830 -0.25902 -0.11776 -0.37675 -3.04446 D27 -2.68117 -0.00806 -0.25383 -0.12104 -0.37491 -3.05608 D28 0.47014 -0.00824 -0.25599 -0.12207 -0.37810 0.09204 D29 -3.12582 -0.00042 0.00259 -0.02049 -0.01787 3.13949 D30 -0.00515 0.00013 -0.00392 0.01324 0.00934 0.00419 D31 -0.01293 -0.00036 -0.00970 -0.00372 -0.01345 -0.02638 D32 3.10775 0.00019 -0.01622 0.03001 0.01376 3.12151 Item Value Threshold Converged? Maximum Force 0.015680 0.000450 NO RMS Force 0.003353 0.000300 NO Maximum Displacement 0.595489 0.001800 NO RMS Displacement 0.107242 0.001200 NO Predicted change in Energy=-8.724681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935240 0.507476 0.066527 2 6 0 -1.586339 0.491609 0.016526 3 6 0 -3.000351 2.949702 0.155284 4 6 0 -3.664961 1.775207 0.132700 5 1 0 -3.530443 -0.404363 0.063632 6 1 0 -1.021920 -0.438297 -0.030620 7 1 0 -3.520836 3.905048 0.207499 8 1 0 -4.752050 1.718847 0.157703 9 6 0 -1.524601 3.025418 0.080206 10 6 0 -0.775420 1.731916 0.032363 11 6 0 -0.915799 4.214213 0.052125 12 1 0 -1.444906 5.148144 0.163436 13 1 0 0.146501 4.337723 -0.088990 14 6 0 0.563060 1.665590 0.030785 15 1 0 1.210500 2.530862 0.039906 16 1 0 1.113705 0.735658 0.014517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.444706 2.839173 0.000000 4 C 1.464245 2.445770 1.349687 0.000000 5 H 1.088910 2.141150 3.396932 2.184809 0.000000 6 H 2.136520 1.088814 3.927758 3.451367 2.510522 7 H 3.450549 3.928144 1.089182 2.136022 4.311822 8 H 2.185528 3.398201 2.140902 1.088837 2.451366 9 C 2.886195 2.535361 1.479597 2.479299 3.973295 10 C 2.482991 1.481959 2.539376 2.891606 3.486376 11 C 4.221167 3.782681 2.440284 3.676021 5.307329 12 H 4.875068 4.660998 2.693069 4.038105 5.932096 13 H 4.918547 4.219770 3.448036 4.598138 6.002549 14 C 3.685188 2.449153 3.789768 4.230669 4.587216 15 H 4.613238 3.461417 4.233202 4.934546 5.576078 16 H 4.055704 2.711052 4.674106 4.891858 4.782277 6 7 8 9 10 6 H 0.000000 7 H 5.016565 0.000000 8 H 4.313074 2.509550 0.000000 9 C 3.501756 2.185155 3.482752 0.000000 10 C 2.185074 3.505779 3.978626 1.495564 0.000000 11 C 4.654455 2.627916 4.577644 1.335912 2.486342 12 H 5.605791 2.420065 4.764170 2.125851 3.483677 13 H 4.917212 3.704656 5.560142 2.131514 2.766748 14 C 2.634818 4.660966 5.316892 2.491968 1.340123 15 H 3.715451 4.929707 6.018742 2.779746 2.140619 16 H 2.437437 5.617940 5.949307 3.493992 2.135800 11 12 13 14 15 11 C 0.000000 12 H 1.079153 0.000000 13 H 1.078726 1.803630 0.000000 14 C 2.946686 4.022152 2.707058 0.000000 15 H 2.712004 3.730496 2.100821 1.080721 0.000000 16 H 4.027487 5.102813 3.731095 1.080855 1.797992 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 -1.848795 0.743560 0.013752 2 6 0 -0.682722 1.423615 0.022942 3 6 0 -0.701935 -1.414990 -0.030508 4 6 0 -1.859011 -0.720481 -0.008414 5 1 0 -2.816259 1.243274 0.018655 6 1 0 -0.649899 2.511844 0.036932 7 1 0 -0.684088 -2.503843 -0.050442 8 1 0 -2.832609 -1.207953 -0.001738 9 6 0 0.620076 -0.751314 0.001528 10 6 0 0.634178 0.744180 0.004342 11 6 0 1.736565 -1.484244 0.031993 12 1 0 1.735311 -2.560493 -0.047115 13 1 0 2.723775 -1.063906 0.143273 14 6 0 1.765442 1.461530 -0.035427 15 1 0 2.755247 1.027868 -0.048931 16 1 0 1.785732 2.542069 -0.051883 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2024585 2.3460330 1.3546595 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 186.4396950791 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000373 -0.000182 0.008982 Ang= 1.03 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) = 0.879216038597E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003376152 0.004266736 -0.000006931 2 6 -0.001298925 0.004805537 0.000524773 3 6 0.001839697 -0.004311074 -0.000083492 4 6 0.005203734 0.000421578 -0.000107422 5 1 0.000955931 0.000140261 -0.000256288 6 1 -0.000782870 -0.000706938 -0.000200487 7 1 -0.000829995 -0.000376165 0.000259526 8 1 0.000600508 0.000645247 0.000448875 9 6 -0.005266307 -0.013550639 0.000310078 10 6 -0.010342346 0.000091004 0.000044191 11 6 0.003100800 0.006875822 -0.000596504 12 1 0.000316126 0.001235593 -0.001704882 13 1 0.001074922 0.000705573 0.001870129 14 6 0.003024045 -0.000494691 -0.000836007 15 1 -0.000548798 -0.000040188 0.000401915 16 1 -0.000422674 0.000292342 -0.000067474 ------------------------------------------------------------------- Cartesian Forces: Max 0.013550639 RMS 0.003240723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009902107 RMS 0.002120464 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.93D-03 DEPred=-8.72D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 1.4270D+00 2.2982D+00 Trust test= 9.09D-01 RLast= 7.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01767 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02158 0.02161 0.02215 0.02327 0.02354 Eigenvalues --- 0.02683 0.02689 0.02690 0.15104 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16025 Eigenvalues --- 0.16290 0.21999 0.22335 0.24450 0.24999 Eigenvalues --- 0.25384 0.33713 0.33726 0.33726 0.33795 Eigenvalues --- 0.37171 0.37230 0.37232 0.37238 0.42333 Eigenvalues --- 0.42950 0.44289 0.46475 0.46602 0.50716 Eigenvalues --- 0.57060 0.73666 RFO step: Lambda=-1.09212762D-03 EMin= 1.76677001D-02 Quartic linear search produced a step of 0.09538. Iteration 1 RMS(Cart)= 0.02563185 RMS(Int)= 0.00096228 Iteration 2 RMS(Cart)= 0.00100806 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55098 -0.00671 0.00127 -0.01499 -0.01373 2.53725 R2 2.76702 -0.00463 0.00158 -0.01130 -0.00972 2.75730 R3 2.05774 -0.00064 0.00008 -0.00192 -0.00185 2.05589 R4 2.05756 0.00021 0.00021 0.00089 0.00110 2.05866 R5 2.80050 -0.00633 0.00074 -0.01508 -0.01434 2.78616 R6 2.55054 -0.00608 0.00100 -0.01324 -0.01224 2.53830 R7 2.05826 0.00008 0.00028 0.00048 0.00075 2.05901 R8 2.79603 -0.00441 0.00154 -0.01028 -0.00874 2.78729 R9 2.05760 -0.00062 0.00006 -0.00187 -0.00181 2.05579 R10 2.82621 -0.00561 0.00034 -0.01277 -0.01243 2.81378 R11 2.52451 0.00990 -0.00446 0.02090 0.01644 2.54095 R12 2.53247 0.00206 -0.00122 0.00541 0.00419 2.53666 R13 2.03930 0.00074 0.00061 0.00224 0.00285 2.04215 R14 2.03850 0.00089 0.00047 0.00270 0.00317 2.04167 R15 2.04227 -0.00036 0.00056 -0.00098 -0.00042 2.04185 R16 2.04252 -0.00047 0.00056 -0.00133 -0.00077 2.04175 A1 2.10579 0.00037 -0.00062 0.00142 0.00078 2.10657 A2 2.13678 -0.00094 0.00313 -0.00608 -0.00294 2.13385 A3 2.04061 0.00057 -0.00251 0.00466 0.00215 2.04276 A4 2.12896 -0.00071 0.00276 -0.00558 -0.00282 2.12614 A5 2.13714 -0.00071 0.00103 -0.00404 -0.00302 2.13412 A6 2.01706 0.00142 -0.00379 0.00964 0.00585 2.02291 A7 2.12794 -0.00066 0.00241 -0.00552 -0.00316 2.12478 A8 2.13509 -0.00056 0.00102 -0.00222 -0.00125 2.13384 A9 2.01992 0.00123 -0.00337 0.00805 0.00463 2.02455 A10 2.10455 0.00045 -0.00076 0.00234 0.00156 2.10611 A11 2.04180 0.00042 -0.00247 0.00345 0.00098 2.04278 A12 2.13683 -0.00087 0.00325 -0.00578 -0.00253 2.13430 A13 2.04541 -0.00075 -0.00042 -0.00273 -0.00315 2.04226 A14 2.09571 0.00074 0.00011 0.00266 0.00276 2.09847 A15 2.14205 0.00001 0.00031 0.00007 0.00038 2.14243 A16 2.03767 0.00120 -0.00026 0.00536 0.00507 2.04274 A17 2.10028 -0.00058 -0.00012 -0.00290 -0.00304 2.09724 A18 2.14500 -0.00061 0.00039 -0.00220 -0.00184 2.14316 A19 2.14661 0.00095 0.00192 0.00642 0.00832 2.15493 A20 2.15726 0.00024 0.00188 0.00151 0.00339 2.16065 A21 1.97930 -0.00119 -0.00380 -0.00789 -0.01170 1.96760 A22 2.16363 -0.00042 0.00180 -0.00276 -0.00097 2.16265 A23 2.15487 -0.00001 0.00201 -0.00029 0.00169 2.15657 A24 1.96467 0.00043 -0.00379 0.00310 -0.00071 1.96396 D1 3.13893 0.00009 -0.00061 0.00437 0.00371 -3.14054 D2 0.00564 0.00000 0.00135 0.00085 0.00219 0.00783 D3 0.00124 0.00007 0.00045 0.00333 0.00376 0.00500 D4 -3.13205 -0.00001 0.00241 -0.00019 0.00224 -3.12981 D5 -0.00901 0.00020 0.00014 0.00996 0.01009 0.00108 D6 3.12806 0.00024 0.00110 0.01183 0.01292 3.14098 D7 3.12889 0.00021 -0.00089 0.01091 0.01004 3.13892 D8 -0.01723 0.00026 0.00008 0.01279 0.01286 -0.00437 D9 -0.02027 -0.00017 -0.00216 -0.00743 -0.00960 -0.02987 D10 3.09850 0.00009 -0.00176 0.00471 0.00297 3.10147 D11 3.12913 -0.00024 -0.00028 -0.01068 -0.01100 3.11813 D12 -0.03528 0.00002 0.00013 0.00147 0.00157 -0.03372 D13 -3.13814 0.00007 0.00133 0.00226 0.00359 -3.13455 D14 0.00823 0.00002 0.00036 0.00025 0.00060 0.00883 D15 0.02809 -0.00026 -0.00068 -0.01367 -0.01434 0.01374 D16 -3.10873 -0.00031 -0.00165 -0.01567 -0.01733 -3.12606 D17 -0.04210 0.00013 -0.00021 0.00676 0.00654 -0.03556 D18 3.09468 0.00011 -0.00033 0.00543 0.00509 3.09977 D19 3.12270 -0.00016 -0.00225 -0.00808 -0.01033 3.11237 D20 -0.02370 -0.00018 -0.00237 -0.00941 -0.01178 -0.03548 D21 0.03648 0.00010 0.00153 0.00383 0.00535 0.04184 D22 -3.08165 -0.00016 0.00112 -0.00865 -0.00756 -3.08921 D23 -3.10016 0.00013 0.00165 0.00518 0.00684 -3.09332 D24 0.06489 -0.00014 0.00124 -0.00730 -0.00608 0.05882 D25 0.09059 -0.00144 -0.03563 -0.04174 -0.07736 0.01323 D26 -3.04446 -0.00166 -0.03593 -0.04958 -0.08551 -3.12998 D27 -3.05608 -0.00147 -0.03576 -0.04314 -0.07891 -3.13499 D28 0.09204 -0.00168 -0.03606 -0.05099 -0.08706 0.00498 D29 3.13949 0.00019 -0.00170 0.00740 0.00571 -3.13799 D30 0.00419 -0.00009 0.00089 -0.00344 -0.00253 0.00166 D31 -0.02638 0.00049 -0.00128 0.02042 0.01912 -0.00726 D32 3.12151 0.00021 0.00131 0.00958 0.01088 3.13239 Item Value Threshold Converged? Maximum Force 0.009902 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.143336 0.001800 NO RMS Displacement 0.025625 0.001200 NO Predicted change in Energy=-6.250939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930122 0.510845 0.065797 2 6 0 -1.588604 0.495135 0.012833 3 6 0 -2.999501 2.943981 0.153620 4 6 0 -3.657958 1.773326 0.139041 5 1 0 -3.522228 -0.401830 0.060173 6 1 0 -1.026872 -0.436588 -0.043154 7 1 0 -3.525022 3.896510 0.214476 8 1 0 -4.743635 1.716748 0.178849 9 6 0 -1.528357 3.020750 0.080288 10 6 0 -0.785270 1.731230 0.035105 11 6 0 -0.913460 4.216130 0.049487 12 1 0 -1.440694 5.158680 0.087586 13 1 0 0.157997 4.339319 -0.014371 14 6 0 0.555390 1.664582 0.026603 15 1 0 1.202099 2.529979 0.044986 16 1 0 1.107135 0.735955 0.002280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342655 0.000000 3 C 2.435709 2.829716 0.000000 4 C 1.459099 2.435555 1.343209 0.000000 5 H 1.087932 2.132062 3.387688 2.180814 0.000000 6 H 2.128817 1.089397 3.918958 3.440862 2.497736 7 H 3.440747 3.919148 1.089581 2.128678 4.301109 8 H 2.180783 3.387347 2.132778 1.087879 2.448325 9 C 2.874853 2.527233 1.474970 2.468749 3.961058 10 C 2.467929 1.474372 2.527376 2.874876 3.470088 11 C 4.218570 3.781926 2.445562 3.675266 5.303899 12 H 4.880701 4.666488 2.709083 4.047163 5.937407 13 H 4.919362 4.222452 3.456151 4.601018 6.002341 14 C 3.671708 2.442234 3.780244 4.216251 4.571450 15 H 4.599195 3.453933 4.223345 4.919505 5.560126 16 H 4.044027 2.706495 4.665055 4.878623 4.767484 6 7 8 9 10 6 H 0.000000 7 H 5.008280 0.000000 8 H 4.301217 2.497528 0.000000 9 C 3.495699 2.184407 3.471044 0.000000 10 C 2.182643 3.496691 3.961000 1.488986 0.000000 11 C 4.655022 2.636216 4.575356 1.344612 2.488246 12 H 5.612073 2.440000 4.771230 2.139739 3.489949 13 H 4.920775 3.716595 5.562482 2.142749 2.773865 14 C 2.631223 4.654735 5.301468 2.486780 1.342343 15 H 3.711685 4.923597 6.002585 2.774436 2.141900 16 H 2.435346 5.611686 5.935035 3.488867 2.138422 11 12 13 14 15 11 C 0.000000 12 H 1.080660 0.000000 13 H 1.080404 1.799322 0.000000 14 C 2.944222 4.024523 2.704407 0.000000 15 H 2.705313 3.727766 2.089828 1.080501 0.000000 16 H 4.024507 5.104822 3.726308 1.080446 1.797043 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 -1.847794 0.728097 0.015100 2 6 0 -0.693554 1.413901 0.026255 3 6 0 -0.691639 -1.415292 -0.028097 4 6 0 -1.847217 -0.730720 -0.013569 5 1 0 -2.816984 1.222266 0.023123 6 1 0 -0.672668 2.502870 0.048584 7 1 0 -0.670858 -2.504317 -0.056048 8 1 0 -2.815957 -1.225665 -0.020752 9 6 0 0.621452 -0.744114 0.001017 10 6 0 0.620036 0.744872 0.000698 11 6 0 1.752522 -1.470475 0.033619 12 1 0 1.767237 -2.551022 0.028289 13 1 0 2.742727 -1.039558 0.066438 14 6 0 1.747235 1.472978 -0.033441 15 1 0 2.739794 1.046636 -0.056730 16 1 0 1.760455 2.553306 -0.042395 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164474 2.3559395 1.3603630 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 186.6726959625 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000014 -0.000035 -0.004045 Ang= -0.46 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) = 0.873570444714E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.004382396 0.000238307 0.000153434 2 6 0.005267336 0.000319420 0.000051107 3 6 0.003067439 0.004068398 -0.000168329 4 6 -0.001515978 -0.003378669 -0.000003812 5 1 -0.000056375 -0.000648968 -0.000272462 6 1 -0.000162191 -0.000776036 -0.000051500 7 1 -0.000509704 0.000201775 -0.000064560 8 1 -0.000558367 0.000328203 0.000304938 9 6 0.000820645 0.000352962 -0.000264144 10 6 -0.001679338 0.001209464 0.000306286 11 6 -0.000853084 -0.000897191 0.000283541 12 1 0.000060300 -0.000708857 -0.000177136 13 1 -0.000313912 -0.000340484 0.000053545 14 6 0.001862374 -0.000171538 -0.000077062 15 1 -0.000510723 0.000056360 0.000094708 16 1 -0.000536027 0.000146857 -0.000168555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267336 RMS 0.001447064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004559456 RMS 0.000836845 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.65D-04 DEPred=-6.25D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.4000D+00 5.2818D-01 Trust test= 9.03D-01 RLast= 1.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01689 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02158 0.02166 0.02220 0.02327 0.02359 Eigenvalues --- 0.02683 0.02685 0.02696 0.14657 0.15937 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16018 Eigenvalues --- 0.16151 0.22000 0.22182 0.24449 0.25015 Eigenvalues --- 0.25387 0.33692 0.33716 0.33726 0.33769 Eigenvalues --- 0.37024 0.37229 0.37232 0.37273 0.40157 Eigenvalues --- 0.42428 0.44538 0.46487 0.46560 0.52567 Eigenvalues --- 0.68844 0.75429 RFO step: Lambda=-1.06401121D-04 EMin= 1.68901235D-02 Quartic linear search produced a step of -0.06699. Iteration 1 RMS(Cart)= 0.00447095 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 0.00456 0.00092 0.00678 0.00770 2.54495 R2 2.75730 0.00038 0.00065 -0.00081 -0.00016 2.75714 R3 2.05589 0.00058 0.00012 0.00125 0.00137 2.05727 R4 2.05866 0.00058 -0.00007 0.00171 0.00164 2.06030 R5 2.78616 0.00013 0.00096 -0.00226 -0.00130 2.78486 R6 2.53830 0.00393 0.00082 0.00568 0.00650 2.54480 R7 2.05901 0.00042 -0.00005 0.00118 0.00113 2.06014 R8 2.78729 -0.00065 0.00059 -0.00327 -0.00268 2.78460 R9 2.05579 0.00055 0.00012 0.00119 0.00131 2.05711 R10 2.81378 -0.00080 0.00083 -0.00397 -0.00314 2.81064 R11 2.54095 -0.00224 -0.00110 -0.00015 -0.00125 2.53970 R12 2.53666 0.00081 -0.00028 0.00233 0.00205 2.53871 R13 2.04215 -0.00065 -0.00019 -0.00132 -0.00151 2.04064 R14 2.04167 -0.00035 -0.00021 -0.00048 -0.00069 2.04098 R15 2.04185 -0.00026 0.00003 -0.00085 -0.00082 2.04103 R16 2.04175 -0.00040 0.00005 -0.00124 -0.00119 2.04055 A1 2.10657 -0.00050 -0.00005 -0.00051 -0.00057 2.10600 A2 2.13385 -0.00008 0.00020 -0.00277 -0.00257 2.13128 A3 2.04276 0.00058 -0.00014 0.00329 0.00315 2.04591 A4 2.12614 -0.00032 0.00019 -0.00361 -0.00343 2.12271 A5 2.13412 -0.00046 0.00020 -0.00227 -0.00207 2.13205 A6 2.02291 0.00079 -0.00039 0.00591 0.00551 2.02842 A7 2.12478 -0.00023 0.00021 -0.00257 -0.00236 2.12242 A8 2.13384 -0.00026 0.00008 -0.00168 -0.00160 2.13224 A9 2.02455 0.00049 -0.00031 0.00427 0.00397 2.02851 A10 2.10611 -0.00034 -0.00010 0.00004 -0.00007 2.10604 A11 2.04278 0.00055 -0.00007 0.00318 0.00311 2.04589 A12 2.13430 -0.00021 0.00017 -0.00321 -0.00304 2.13126 A13 2.04226 0.00096 0.00021 0.00206 0.00227 2.04454 A14 2.09847 -0.00059 -0.00019 -0.00126 -0.00145 2.09702 A15 2.14243 -0.00037 -0.00003 -0.00080 -0.00082 2.14161 A16 2.04274 0.00061 -0.00034 0.00232 0.00198 2.04472 A17 2.09724 -0.00016 0.00020 -0.00067 -0.00047 2.09677 A18 2.14316 -0.00045 0.00012 -0.00160 -0.00148 2.14168 A19 2.15493 -0.00018 -0.00056 -0.00012 -0.00068 2.15425 A20 2.16065 -0.00022 -0.00023 -0.00106 -0.00129 2.15936 A21 1.96760 0.00040 0.00078 0.00119 0.00197 1.96958 A22 2.16265 -0.00034 0.00007 -0.00246 -0.00239 2.16026 A23 2.15657 -0.00022 -0.00011 -0.00144 -0.00155 2.15502 A24 1.96396 0.00057 0.00005 0.00389 0.00394 1.96791 D1 -3.14054 0.00002 -0.00025 0.00126 0.00100 -3.13954 D2 0.00783 -0.00006 -0.00015 -0.00271 -0.00286 0.00497 D3 0.00500 -0.00003 -0.00025 -0.00081 -0.00106 0.00394 D4 -3.12981 -0.00010 -0.00015 -0.00478 -0.00492 -3.13473 D5 0.00108 0.00013 -0.00068 0.00741 0.00673 0.00781 D6 3.14098 0.00012 -0.00087 0.00681 0.00594 -3.13626 D7 3.13892 0.00017 -0.00067 0.00935 0.00868 -3.13559 D8 -0.00437 0.00016 -0.00086 0.00876 0.00789 0.00353 D9 -0.02987 -0.00002 0.00064 -0.00208 -0.00144 -0.03131 D10 3.10147 0.00009 -0.00020 0.00393 0.00373 3.10520 D11 3.11813 -0.00009 0.00074 -0.00580 -0.00507 3.11306 D12 -0.03372 0.00003 -0.00011 0.00021 0.00010 -0.03362 D13 -3.13455 -0.00009 -0.00024 -0.00391 -0.00416 -3.13870 D14 0.00883 -0.00008 -0.00004 -0.00329 -0.00334 0.00549 D15 0.01374 -0.00014 0.00096 -0.00702 -0.00606 0.00769 D16 -3.12606 -0.00013 0.00116 -0.00640 -0.00524 -3.13130 D17 -0.03556 0.00004 -0.00044 0.00207 0.00163 -0.03393 D18 3.09977 0.00005 -0.00034 0.00208 0.00174 3.10151 D19 3.11237 0.00000 0.00069 -0.00084 -0.00015 3.11222 D20 -0.03548 0.00001 0.00079 -0.00083 -0.00005 -0.03553 D21 0.04184 0.00006 -0.00036 0.00257 0.00221 0.04404 D22 -3.08921 -0.00006 0.00051 -0.00362 -0.00312 -3.09232 D23 -3.09332 0.00005 -0.00046 0.00256 0.00210 -3.09123 D24 0.05882 -0.00007 0.00041 -0.00363 -0.00322 0.05559 D25 0.01323 -0.00015 0.00518 -0.01384 -0.00866 0.00458 D26 -3.12998 -0.00004 0.00573 -0.01079 -0.00506 -3.13504 D27 -3.13499 -0.00013 0.00529 -0.01382 -0.00853 3.13966 D28 0.00498 -0.00002 0.00583 -0.01077 -0.00493 0.00005 D29 -3.13799 0.00001 -0.00038 0.00223 0.00185 -3.13614 D30 0.00166 0.00008 0.00017 0.00209 0.00227 0.00393 D31 -0.00726 0.00014 -0.00128 0.00862 0.00734 0.00008 D32 3.13239 0.00021 -0.00073 0.00848 0.00775 3.14014 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.018069 0.001800 NO RMS Displacement 0.004471 0.001200 NO Predicted change in Energy=-5.621453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931759 0.510205 0.065346 2 6 0 -1.586096 0.494433 0.014174 3 6 0 -2.998050 2.946247 0.153399 4 6 0 -3.658765 1.772882 0.141705 5 1 0 -3.522102 -0.404420 0.053747 6 1 0 -1.027200 -0.439808 -0.045017 7 1 0 -3.525608 3.898431 0.212754 8 1 0 -4.745169 1.720076 0.185638 9 6 0 -1.528103 3.019640 0.081171 10 6 0 -0.785688 1.731568 0.038365 11 6 0 -0.912610 4.213942 0.049323 12 1 0 -1.439877 5.155890 0.078025 13 1 0 0.159038 4.334825 -0.009325 14 6 0 0.556146 1.667073 0.027545 15 1 0 1.199157 2.534616 0.048843 16 1 0 1.107585 0.739152 -0.002093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.438534 2.832736 0.000000 4 C 1.459014 2.438576 1.346650 0.000000 5 H 1.088659 2.134859 3.392865 2.183359 0.000000 6 H 2.131208 1.090263 3.922880 3.443253 2.497107 7 H 3.443030 3.922798 1.090181 2.130900 4.305789 8 H 2.183280 3.392837 2.134704 1.088574 2.454948 9 C 2.875372 2.526761 1.473549 2.469370 3.962445 10 C 2.469428 1.473683 2.526504 2.875231 3.471404 11 C 4.218399 3.780155 2.442733 3.675415 5.304596 12 H 4.879371 4.664187 2.704830 4.046265 5.937449 13 H 4.917958 4.218371 3.452800 4.600215 6.001268 14 C 3.674949 2.442225 3.779476 4.217784 4.574263 15 H 4.600324 3.452707 4.218639 4.918157 5.561317 16 H 4.046388 2.704823 4.663870 4.879279 4.769159 6 7 8 9 10 6 H 0.000000 7 H 5.012864 0.000000 8 H 4.305995 2.496656 0.000000 9 C 3.497800 2.186233 3.471210 0.000000 10 C 2.186357 3.497551 3.962235 1.487326 0.000000 11 C 4.656117 2.637048 4.574545 1.343951 2.485641 12 H 5.612244 2.439187 4.768790 2.138073 3.486476 13 H 4.919914 3.717039 5.561130 2.141108 2.769788 14 C 2.636512 4.655533 5.303937 2.485238 1.343427 15 H 3.716541 4.920393 6.001433 2.770242 2.141170 16 H 2.439077 5.611923 5.937354 3.486317 2.137992 11 12 13 14 15 11 C 0.000000 12 H 1.079861 0.000000 13 H 1.080038 1.799530 0.000000 14 C 2.940113 4.019764 2.697398 0.000000 15 H 2.698091 3.719735 2.079899 1.080069 0.000000 16 H 4.019701 5.099368 3.718690 1.079815 1.798520 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 -1.849252 0.728969 0.016470 2 6 0 -0.691029 1.416072 0.025773 3 6 0 -0.690406 -1.416167 -0.027310 4 6 0 -1.848889 -0.729694 -0.015527 5 1 0 -2.817453 1.226534 0.030464 6 1 0 -0.673073 2.505884 0.051491 7 1 0 -0.672261 -2.505873 -0.053850 8 1 0 -2.816778 -1.227746 -0.026791 9 6 0 0.620389 -0.743576 0.000740 10 6 0 0.620065 0.743748 -0.001710 11 6 0 1.750971 -1.469433 0.034231 12 1 0 1.764805 -2.549198 0.038139 13 1 0 2.740382 -1.037247 0.061834 14 6 0 1.749884 1.469901 -0.033460 15 1 0 2.739975 1.039106 -0.059587 16 1 0 1.764008 2.549617 -0.036935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181494 2.3547263 1.3602744 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 186.6558267016 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000008 0.000340 Ang= 0.04 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) = 0.872964383467E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102925 0.000431270 0.000039848 2 6 0.000164134 0.000053435 -0.000009564 3 6 0.000140035 0.000233843 -0.000097286 4 6 0.000318998 -0.000423638 -0.000087418 5 1 0.000152459 -0.000051548 -0.000128812 6 1 -0.000265323 -0.000000211 0.000074727 7 1 -0.000146017 -0.000169255 -0.000047192 8 1 -0.000010608 0.000151156 0.000198404 9 6 0.000213599 0.000430273 -0.000087520 10 6 -0.000081403 -0.000043711 0.000109956 11 6 -0.000318077 -0.000157564 0.000009366 12 1 -0.000006324 -0.000242008 0.000052135 13 1 -0.000059873 -0.000112942 0.000002484 14 6 0.000439454 -0.000193670 -0.000010866 15 1 -0.000188724 0.000071562 0.000019922 16 1 -0.000249406 0.000023010 -0.000038184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439454 RMS 0.000184423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632949 RMS 0.000140897 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.06D-05 DEPred=-5.62D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.4000D+00 9.6318D-02 Trust test= 1.08D+00 RLast= 3.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01636 0.02111 0.02154 0.02155 0.02156 Eigenvalues --- 0.02158 0.02165 0.02237 0.02327 0.02343 Eigenvalues --- 0.02667 0.02691 0.02697 0.12643 0.15940 Eigenvalues --- 0.16000 0.16000 0.16006 0.16006 0.16020 Eigenvalues --- 0.16145 0.22000 0.22234 0.24466 0.25001 Eigenvalues --- 0.25460 0.33715 0.33723 0.33731 0.33935 Eigenvalues --- 0.36783 0.37229 0.37236 0.37251 0.41844 Eigenvalues --- 0.42433 0.45163 0.46491 0.46841 0.53418 Eigenvalues --- 0.72227 0.74281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.10702599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08890 -0.08890 Iteration 1 RMS(Cart)= 0.00185087 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 -0.00025 0.00068 -0.00069 -0.00001 2.54494 R2 2.75714 -0.00041 -0.00001 -0.00122 -0.00123 2.75590 R3 2.05727 -0.00004 0.00012 -0.00013 -0.00001 2.05726 R4 2.06030 -0.00014 0.00015 -0.00043 -0.00029 2.06001 R5 2.78486 -0.00014 -0.00012 -0.00051 -0.00063 2.78423 R6 2.54480 -0.00013 0.00058 -0.00037 0.00021 2.54501 R7 2.06014 -0.00008 0.00010 -0.00024 -0.00014 2.06000 R8 2.78460 -0.00011 -0.00024 -0.00040 -0.00063 2.78397 R9 2.05711 0.00001 0.00012 0.00003 0.00015 2.05726 R10 2.81064 0.00009 -0.00028 0.00016 -0.00012 2.81052 R11 2.53970 -0.00063 -0.00011 -0.00092 -0.00103 2.53867 R12 2.53871 0.00001 0.00018 0.00021 0.00039 2.53910 R13 2.04064 -0.00021 -0.00013 -0.00059 -0.00072 2.03992 R14 2.04098 -0.00007 -0.00006 -0.00019 -0.00025 2.04072 R15 2.04103 -0.00005 -0.00007 -0.00017 -0.00024 2.04079 R16 2.04055 -0.00015 -0.00011 -0.00045 -0.00055 2.04000 A1 2.10600 0.00008 -0.00005 0.00027 0.00022 2.10622 A2 2.13128 -0.00021 -0.00023 -0.00138 -0.00161 2.12967 A3 2.04591 0.00013 0.00028 0.00111 0.00139 2.04730 A4 2.12271 -0.00024 -0.00030 -0.00171 -0.00201 2.12070 A5 2.13205 0.00001 -0.00018 -0.00007 -0.00025 2.13180 A6 2.02842 0.00023 0.00049 0.00177 0.00226 2.03068 A7 2.12242 -0.00019 -0.00021 -0.00146 -0.00167 2.12075 A8 2.13224 -0.00005 -0.00014 -0.00027 -0.00041 2.13183 A9 2.02851 0.00024 0.00035 0.00173 0.00209 2.03060 A10 2.10604 0.00006 -0.00001 0.00022 0.00021 2.10624 A11 2.04589 0.00013 0.00028 0.00110 0.00138 2.04727 A12 2.13126 -0.00019 -0.00027 -0.00131 -0.00158 2.12967 A13 2.04454 -0.00003 0.00020 0.00001 0.00021 2.04474 A14 2.09702 -0.00015 -0.00013 -0.00071 -0.00084 2.09619 A15 2.14161 0.00017 -0.00007 0.00071 0.00063 2.14224 A16 2.04472 -0.00008 0.00018 -0.00019 -0.00002 2.04470 A17 2.09677 -0.00010 -0.00004 -0.00053 -0.00057 2.09620 A18 2.14168 0.00017 -0.00013 0.00073 0.00059 2.14228 A19 2.15425 -0.00010 -0.00006 -0.00068 -0.00074 2.15352 A20 2.15936 -0.00006 -0.00011 -0.00043 -0.00055 2.15881 A21 1.96958 0.00016 0.00018 0.00111 0.00129 1.97086 A22 2.16026 -0.00013 -0.00021 -0.00091 -0.00112 2.15914 A23 2.15502 -0.00014 -0.00014 -0.00105 -0.00118 2.15383 A24 1.96791 0.00027 0.00035 0.00196 0.00231 1.97021 D1 -3.13954 -0.00004 0.00009 -0.00215 -0.00206 3.14158 D2 0.00497 -0.00002 -0.00025 -0.00095 -0.00120 0.00377 D3 0.00394 -0.00004 -0.00009 -0.00221 -0.00231 0.00163 D4 -3.13473 -0.00002 -0.00044 -0.00102 -0.00145 -3.13618 D5 0.00781 0.00006 0.00060 0.00292 0.00352 0.01133 D6 -3.13626 0.00009 0.00053 0.00478 0.00531 -3.13095 D7 -3.13559 0.00006 0.00077 0.00299 0.00376 -3.13183 D8 0.00353 0.00010 0.00070 0.00484 0.00555 0.00907 D9 -0.03131 -0.00002 -0.00013 -0.00090 -0.00103 -0.03234 D10 3.10520 0.00000 0.00033 0.00001 0.00034 3.10554 D11 3.11306 0.00001 -0.00045 0.00024 -0.00021 3.11285 D12 -0.03362 0.00002 0.00001 0.00115 0.00116 -0.03246 D13 -3.13870 -0.00002 -0.00037 -0.00111 -0.00148 -3.14018 D14 0.00549 -0.00006 -0.00030 -0.00306 -0.00336 0.00213 D15 0.00769 -0.00006 -0.00054 -0.00290 -0.00344 0.00425 D16 -3.13130 -0.00009 -0.00047 -0.00485 -0.00531 -3.13662 D17 -0.03393 0.00002 0.00015 0.00098 0.00112 -0.03281 D18 3.10151 0.00005 0.00015 0.00239 0.00255 3.10406 D19 3.11222 -0.00001 -0.00001 -0.00071 -0.00073 3.11149 D20 -0.03553 0.00002 0.00000 0.00070 0.00070 -0.03483 D21 0.04404 0.00002 0.00020 0.00093 0.00112 0.04517 D22 -3.09232 0.00000 -0.00028 -0.00001 -0.00029 -3.09261 D23 -3.09123 -0.00001 0.00019 -0.00052 -0.00034 -3.09156 D24 0.05559 -0.00003 -0.00029 -0.00146 -0.00175 0.05385 D25 0.00458 0.00003 -0.00077 0.00101 0.00024 0.00481 D26 -3.13504 -0.00002 -0.00045 -0.00081 -0.00126 -3.13629 D27 3.13966 0.00006 -0.00076 0.00250 0.00174 3.14140 D28 0.00005 0.00002 -0.00044 0.00069 0.00025 0.00030 D29 -3.13614 0.00000 0.00016 0.00020 0.00036 -3.13578 D30 0.00393 0.00002 0.00020 0.00091 0.00111 0.00504 D31 0.00008 0.00002 0.00065 0.00116 0.00181 0.00189 D32 3.14014 0.00004 0.00069 0.00188 0.00256 -3.14048 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.009652 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-4.667438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931178 0.511012 0.064555 2 6 0 -1.585499 0.494927 0.013993 3 6 0 -2.997408 2.946750 0.151724 4 6 0 -3.657816 1.773067 0.142211 5 1 0 -3.520310 -0.404365 0.051150 6 1 0 -1.028731 -0.440466 -0.044230 7 1 0 -3.526747 3.897884 0.210702 8 1 0 -4.744167 1.721579 0.190746 9 6 0 -1.527758 3.019815 0.079966 10 6 0 -0.785300 1.731792 0.038709 11 6 0 -0.913224 4.214020 0.048855 12 1 0 -1.441560 5.154913 0.078075 13 1 0 0.158362 4.334969 -0.008298 14 6 0 0.556708 1.666551 0.028087 15 1 0 1.199143 2.534341 0.050109 16 1 0 1.106385 0.737964 -0.002754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346724 0.000000 3 C 2.438197 2.832648 0.000000 4 C 1.458361 2.438151 1.346760 0.000000 5 H 1.088656 2.133916 3.393157 2.183669 0.000000 6 H 2.129894 1.090110 3.922667 3.441886 2.493666 7 H 3.441942 3.922659 1.090107 2.129957 4.305211 8 H 2.183651 3.393096 2.133948 1.088653 2.457021 9 C 2.874703 2.526410 1.473213 2.468887 3.961831 10 C 2.468960 1.473352 2.526324 2.874677 3.470389 11 C 4.217185 3.779527 2.441388 3.674201 5.303431 12 H 4.876983 4.662649 2.702234 4.043858 5.935276 13 H 4.916626 4.217520 3.451324 4.598827 5.999787 14 C 3.674499 2.441711 3.779674 4.217415 4.572887 15 H 4.599307 3.451775 4.217991 4.917121 5.559608 16 H 4.044496 2.702885 4.663015 4.877506 4.765934 6 7 8 9 10 6 H 0.000000 7 H 5.012619 0.000000 8 H 4.305128 2.493755 0.000000 9 C 3.498284 2.187248 3.470299 0.000000 10 C 2.187428 3.498151 3.961799 1.487262 0.000000 11 C 4.656849 2.637544 4.572583 1.343408 2.485542 12 H 5.611920 2.438383 4.765258 2.136838 3.485683 13 H 4.920900 3.717395 5.559156 2.140191 2.769339 14 C 2.637871 4.656908 5.303656 2.485762 1.343635 15 H 3.717768 4.921288 6.000275 2.769940 2.140615 16 H 2.439085 5.612180 5.935815 3.486028 2.137261 11 12 13 14 15 11 C 0.000000 12 H 1.079478 0.000000 13 H 1.079903 1.799866 0.000000 14 C 2.941212 4.020478 2.698233 0.000000 15 H 2.698781 3.720416 2.080600 1.079939 0.000000 16 H 4.020503 5.099804 3.719842 1.079523 1.799547 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 -1.848422 0.729249 0.017051 2 6 0 -0.690102 1.416184 0.025947 3 6 0 -0.690445 -1.415983 -0.026237 4 6 0 -1.848609 -0.728725 -0.016570 5 1 0 -2.815735 1.228476 0.032850 6 1 0 -0.674181 2.505891 0.050973 7 1 0 -0.674758 -2.505659 -0.052592 8 1 0 -2.816059 -1.227674 -0.032570 9 6 0 0.620165 -0.743758 0.001560 10 6 0 0.620422 0.743499 -0.002126 11 6 0 1.749586 -1.470454 0.034254 12 1 0 1.761561 -2.549861 0.037433 13 1 0 2.739107 -1.038771 0.060512 14 6 0 1.750284 1.469969 -0.033877 15 1 0 2.739830 1.038293 -0.060741 16 1 0 1.762968 2.549416 -0.035881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175185 2.3562026 1.3606585 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 186.6728751957 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000002 0.000184 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872913272504E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.000076257 0.000077255 0.000038876 2 6 -0.000007346 -0.000064328 0.000048070 3 6 -0.000182522 -0.000036235 0.000022379 4 6 0.000034450 -0.000070675 -0.000012949 5 1 0.000005973 -0.000013739 -0.000079198 6 1 -0.000025154 0.000042614 0.000010821 7 1 0.000003611 -0.000044725 -0.000047697 8 1 -0.000007981 0.000017238 0.000057294 9 6 -0.000001893 -0.000044118 -0.000027775 10 6 0.000231167 -0.000097817 -0.000038887 11 6 0.000116431 0.000214175 0.000068380 12 1 -0.000018086 0.000018604 -0.000006787 13 1 0.000032420 -0.000003421 -0.000028757 14 6 -0.000000068 -0.000009910 -0.000030811 15 1 -0.000047744 0.000036920 0.000007546 16 1 -0.000057001 -0.000021837 0.000019494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231167 RMS 0.000067865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262942 RMS 0.000051272 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.11D-06 DEPred=-4.67D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 2.4000D+00 4.5145D-02 Trust test= 1.10D+00 RLast= 1.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01475 0.01875 0.02154 0.02155 0.02157 Eigenvalues --- 0.02158 0.02166 0.02242 0.02326 0.02363 Eigenvalues --- 0.02679 0.02694 0.02760 0.12253 0.15939 Eigenvalues --- 0.16000 0.16000 0.16002 0.16015 0.16031 Eigenvalues --- 0.16310 0.22001 0.22411 0.24479 0.25023 Eigenvalues --- 0.25727 0.33676 0.33717 0.33731 0.33900 Eigenvalues --- 0.36891 0.37229 0.37234 0.37330 0.41836 Eigenvalues --- 0.42446 0.44380 0.46511 0.46969 0.56627 Eigenvalues --- 0.72419 0.78298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.38637501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09713 -0.09014 -0.00698 Iteration 1 RMS(Cart)= 0.00071174 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00004 0.00005 0.00016 0.00021 2.54515 R2 2.75590 -0.00008 -0.00012 -0.00024 -0.00036 2.75555 R3 2.05726 0.00001 0.00001 0.00005 0.00006 2.05732 R4 2.06001 -0.00005 -0.00002 -0.00014 -0.00016 2.05985 R5 2.78423 0.00006 -0.00007 0.00007 0.00000 2.78424 R6 2.54501 -0.00001 0.00007 0.00004 0.00011 2.54512 R7 2.06000 -0.00004 -0.00001 -0.00013 -0.00013 2.05987 R8 2.78397 0.00019 -0.00008 0.00037 0.00029 2.78426 R9 2.05726 0.00001 0.00002 0.00005 0.00007 2.05733 R10 2.81052 0.00013 -0.00003 0.00021 0.00017 2.81069 R11 2.53867 0.00026 -0.00011 0.00046 0.00035 2.53903 R12 2.53910 -0.00010 0.00005 -0.00024 -0.00019 2.53891 R13 2.03992 0.00002 -0.00008 0.00005 -0.00003 2.03989 R14 2.04072 0.00003 -0.00003 0.00008 0.00005 2.04077 R15 2.04079 0.00000 -0.00003 -0.00001 -0.00004 2.04075 R16 2.04000 -0.00001 -0.00006 -0.00005 -0.00011 2.03989 A1 2.10622 0.00002 0.00002 -0.00002 0.00000 2.10622 A2 2.12967 -0.00003 -0.00017 -0.00013 -0.00030 2.12937 A3 2.04730 0.00001 0.00016 0.00014 0.00030 2.04760 A4 2.12070 -0.00002 -0.00022 -0.00010 -0.00032 2.12038 A5 2.13180 0.00004 -0.00004 0.00016 0.00012 2.13192 A6 2.03068 -0.00002 0.00026 -0.00005 0.00020 2.03089 A7 2.12075 -0.00004 -0.00018 -0.00022 -0.00040 2.12035 A8 2.13183 0.00004 -0.00005 0.00016 0.00011 2.13194 A9 2.03060 0.00000 0.00023 0.00006 0.00029 2.03089 A10 2.10624 0.00001 0.00002 -0.00004 -0.00002 2.10622 A11 2.04727 0.00002 0.00016 0.00018 0.00034 2.04761 A12 2.12967 -0.00002 -0.00018 -0.00014 -0.00031 2.12936 A13 2.04474 -0.00007 0.00004 -0.00019 -0.00015 2.04459 A14 2.09619 0.00005 -0.00009 0.00017 0.00008 2.09627 A15 2.14224 0.00002 0.00006 0.00001 0.00007 2.14231 A16 2.04470 -0.00004 0.00001 -0.00008 -0.00007 2.04464 A17 2.09620 0.00002 -0.00006 0.00007 0.00001 2.09621 A18 2.14228 0.00002 0.00005 0.00001 0.00005 2.14233 A19 2.15352 0.00000 -0.00008 -0.00005 -0.00013 2.15339 A20 2.15881 -0.00001 -0.00006 -0.00007 -0.00014 2.15867 A21 1.97086 0.00001 0.00014 0.00013 0.00027 1.97113 A22 2.15914 -0.00004 -0.00013 -0.00033 -0.00046 2.15868 A23 2.15383 -0.00004 -0.00013 -0.00030 -0.00043 2.15340 A24 1.97021 0.00008 0.00025 0.00063 0.00089 1.97110 D1 3.14158 -0.00001 -0.00019 -0.00023 -0.00042 3.14116 D2 0.00377 -0.00002 -0.00014 -0.00100 -0.00113 0.00263 D3 0.00163 -0.00002 -0.00023 -0.00117 -0.00140 0.00023 D4 -3.13618 -0.00004 -0.00018 -0.00194 -0.00212 -3.13830 D5 0.01133 0.00002 0.00039 0.00109 0.00148 0.01281 D6 -3.13095 0.00002 0.00056 0.00118 0.00173 -3.12922 D7 -3.13183 0.00004 0.00043 0.00199 0.00241 -3.12941 D8 0.00907 0.00004 0.00059 0.00208 0.00267 0.01174 D9 -0.03234 0.00001 -0.00011 0.00050 0.00038 -0.03196 D10 3.10554 0.00000 0.00006 0.00027 0.00033 3.10587 D11 3.11285 0.00000 -0.00006 -0.00024 -0.00029 3.11256 D12 -0.03246 -0.00001 0.00011 -0.00046 -0.00034 -0.03280 D13 -3.14018 -0.00002 -0.00017 -0.00118 -0.00135 -3.14153 D14 0.00213 -0.00002 -0.00035 -0.00127 -0.00162 0.00051 D15 0.00425 -0.00001 -0.00038 -0.00066 -0.00104 0.00321 D16 -3.13662 -0.00001 -0.00055 -0.00075 -0.00130 -3.13792 D17 -0.03281 0.00000 0.00012 0.00017 0.00029 -0.03251 D18 3.10406 0.00001 0.00026 0.00055 0.00081 3.10487 D19 3.11149 0.00001 -0.00007 0.00066 0.00059 3.11208 D20 -0.03483 0.00002 0.00007 0.00104 0.00111 -0.03373 D21 0.04517 0.00000 0.00012 -0.00007 0.00006 0.04522 D22 -3.09261 0.00000 -0.00005 0.00016 0.00011 -3.09250 D23 -3.09156 -0.00001 -0.00002 -0.00046 -0.00047 -3.09204 D24 0.05385 0.00000 -0.00019 -0.00023 -0.00042 0.05343 D25 0.00481 -0.00001 -0.00004 -0.00037 -0.00041 0.00441 D26 -3.13629 0.00002 -0.00016 0.00081 0.00065 -3.13565 D27 3.14140 0.00000 0.00011 0.00003 0.00014 3.14154 D28 0.00030 0.00003 -0.00001 0.00120 0.00119 0.00149 D29 -3.13578 0.00001 0.00005 0.00032 0.00036 -3.13541 D30 0.00504 -0.00001 0.00012 -0.00053 -0.00041 0.00463 D31 0.00189 0.00000 0.00023 0.00008 0.00031 0.00220 D32 -3.14048 -0.00002 0.00030 -0.00077 -0.00047 -3.14095 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003649 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-5.331895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931215 0.511053 0.064408 2 6 0 -1.585411 0.494989 0.014249 3 6 0 -2.997382 2.946657 0.151639 4 6 0 -3.657772 1.772894 0.142761 5 1 0 -3.520128 -0.404473 0.049219 6 1 0 -1.028964 -0.440488 -0.044092 7 1 0 -3.527114 3.897537 0.209887 8 1 0 -4.744115 1.721685 0.192609 9 6 0 -1.527594 3.019917 0.079747 10 6 0 -0.785110 1.731797 0.038708 11 6 0 -0.913015 4.214317 0.048930 12 1 0 -1.441512 5.155102 0.078130 13 1 0 0.158572 4.335174 -0.008879 14 6 0 0.556795 1.666466 0.028122 15 1 0 1.198880 2.534485 0.050303 16 1 0 1.105984 0.737640 -0.002142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346835 0.000000 3 C 2.438064 2.832528 0.000000 4 C 1.458172 2.438081 1.346817 0.000000 5 H 1.088686 2.133867 3.393203 2.183717 0.000000 6 H 2.129733 1.090025 3.922465 3.441599 2.493171 7 H 3.441588 3.922476 1.090037 2.129715 4.305014 8 H 2.183729 3.393230 2.133850 1.088691 2.457489 9 C 2.874854 2.526439 1.473367 2.469149 3.962016 10 C 2.469138 1.473354 2.526418 2.874840 3.470459 11 C 4.217526 3.779777 2.441739 3.674648 5.303796 12 H 4.877150 4.662771 2.702473 4.044171 5.935516 13 H 4.916915 4.217705 3.451636 4.599213 6.000039 14 C 3.674576 2.441638 3.779725 4.217469 4.572804 15 H 4.599148 3.451539 4.217673 4.916874 5.559363 16 H 4.044100 2.702361 4.662726 4.877102 4.765288 6 7 8 9 10 6 H 0.000000 7 H 5.012356 0.000000 8 H 4.305040 2.493135 0.000000 9 C 3.498338 2.187517 3.470469 0.000000 10 C 2.187496 3.498331 3.962009 1.487354 0.000000 11 C 4.657177 2.638137 4.572875 1.343595 2.485834 12 H 5.612108 2.438968 4.765359 2.136920 3.485891 13 H 4.921222 3.718019 5.559431 2.140307 2.769544 14 C 2.638011 4.657148 5.303749 2.485794 1.343536 15 H 3.717884 4.921219 6.000008 2.769508 2.140247 16 H 2.438800 5.612085 5.935481 3.485862 2.136879 11 12 13 14 15 11 C 0.000000 12 H 1.079462 0.000000 13 H 1.079930 1.800033 0.000000 14 C 2.941482 4.020735 2.698509 0.000000 15 H 2.698507 3.720226 2.080439 1.079917 0.000000 16 H 4.020727 5.100014 3.720200 1.079464 1.800009 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 -1.848627 0.728847 0.017309 2 6 0 -0.690317 1.416022 0.025764 3 6 0 -0.690280 -1.416031 -0.026096 4 6 0 -1.848604 -0.728921 -0.017023 5 1 0 -2.815881 1.228194 0.034917 6 1 0 -0.674910 2.505647 0.050921 7 1 0 -0.674855 -2.505658 -0.051718 8 1 0 -2.815842 -1.228321 -0.034300 9 6 0 0.620429 -0.743669 0.001794 10 6 0 0.620390 0.743680 -0.002105 11 6 0 1.750112 -1.470317 0.034154 12 1 0 1.762089 -2.549707 0.037351 13 1 0 2.739524 -1.038357 0.061035 14 6 0 1.749986 1.470377 -0.033923 15 1 0 2.739417 1.038501 -0.060967 16 1 0 1.761924 2.549773 -0.036488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174290 2.3559605 1.3605643 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 186.6700567727 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000089 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) = 0.872907562022E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.000083941 -0.000019952 0.000000139 2 6 -0.000147538 -0.000040513 -0.000003184 3 6 -0.000088876 -0.000072140 -0.000000668 4 6 0.000017926 0.000064701 0.000002501 5 1 -0.000002042 0.000004806 -0.000017697 6 1 0.000017827 0.000019336 0.000006767 7 1 0.000030331 0.000002914 -0.000013438 8 1 0.000005814 -0.000005638 0.000020872 9 6 -0.000002554 0.000094065 -0.000003049 10 6 0.000019494 -0.000038383 -0.000004569 11 6 -0.000004471 -0.000033363 -0.000010050 12 1 -0.000008786 0.000018066 0.000008707 13 1 0.000008766 -0.000000105 0.000008048 14 6 0.000045649 0.000010048 0.000021146 15 1 0.000011398 0.000014899 -0.000017011 16 1 0.000013120 -0.000018741 0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147538 RMS 0.000037517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073090 RMS 0.000020108 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.71D-07 DEPred=-5.33D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.46D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.01160 0.01803 0.02154 0.02156 0.02158 Eigenvalues --- 0.02160 0.02167 0.02250 0.02328 0.02363 Eigenvalues --- 0.02692 0.02704 0.02899 0.13629 0.15947 Eigenvalues --- 0.15957 0.16001 0.16006 0.16023 0.16093 Eigenvalues --- 0.16227 0.22003 0.22090 0.24511 0.25038 Eigenvalues --- 0.25875 0.33586 0.33722 0.33730 0.33874 Eigenvalues --- 0.37087 0.37225 0.37230 0.37307 0.40960 Eigenvalues --- 0.42472 0.44466 0.46610 0.47084 0.61622 Eigenvalues --- 0.72152 0.76269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.55209387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08725 -0.05662 -0.04610 0.01547 Iteration 1 RMS(Cart)= 0.00030973 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00007 -0.00010 -0.00002 -0.00012 2.54503 R2 2.75555 0.00002 -0.00007 0.00008 0.00002 2.75556 R3 2.05732 0.00000 -0.00002 0.00002 0.00000 2.05732 R4 2.05985 -0.00001 -0.00005 0.00000 -0.00005 2.05980 R5 2.78424 0.00005 0.00000 0.00013 0.00013 2.78437 R6 2.54512 -0.00005 -0.00008 -0.00001 -0.00009 2.54502 R7 2.05987 -0.00001 -0.00003 -0.00003 -0.00006 2.05981 R8 2.78426 0.00003 0.00005 0.00007 0.00012 2.78438 R9 2.05733 0.00000 -0.00001 0.00001 0.00000 2.05733 R10 2.81069 0.00006 0.00006 0.00012 0.00018 2.81087 R11 2.53903 -0.00002 0.00002 -0.00007 -0.00005 2.53898 R12 2.53891 0.00007 -0.00004 0.00012 0.00009 2.53900 R13 2.03989 0.00002 0.00000 0.00005 0.00005 2.03993 R14 2.04077 0.00001 0.00001 0.00002 0.00003 2.04080 R15 2.04075 0.00002 0.00000 0.00005 0.00005 2.04079 R16 2.03989 0.00002 -0.00001 0.00006 0.00005 2.03994 A1 2.10622 0.00001 0.00002 -0.00002 0.00000 2.10622 A2 2.12937 0.00000 -0.00004 0.00003 -0.00001 2.12936 A3 2.04760 -0.00001 0.00002 -0.00001 0.00001 2.04761 A4 2.12038 0.00002 -0.00004 0.00013 0.00010 2.12047 A5 2.13192 0.00002 0.00003 0.00006 0.00009 2.13201 A6 2.03089 -0.00003 0.00000 -0.00019 -0.00019 2.03070 A7 2.12035 0.00002 -0.00005 0.00017 0.00012 2.12048 A8 2.13194 0.00001 0.00002 0.00004 0.00007 2.13201 A9 2.03089 -0.00003 0.00003 -0.00022 -0.00019 2.03069 A10 2.10622 0.00001 0.00001 -0.00001 0.00000 2.10622 A11 2.04761 -0.00001 0.00002 -0.00002 0.00000 2.04761 A12 2.12936 0.00000 -0.00003 0.00003 0.00000 2.12936 A13 2.04459 -0.00002 -0.00004 -0.00002 -0.00006 2.04454 A14 2.09627 0.00001 0.00000 0.00005 0.00005 2.09632 A15 2.14231 0.00000 0.00004 -0.00003 0.00001 2.14232 A16 2.04464 -0.00003 -0.00004 -0.00007 -0.00010 2.04453 A17 2.09621 0.00003 -0.00001 0.00012 0.00011 2.09633 A18 2.14233 0.00000 0.00005 -0.00006 -0.00001 2.14232 A19 2.15339 0.00000 -0.00002 0.00002 -0.00001 2.15338 A20 2.15867 0.00000 -0.00001 -0.00002 -0.00003 2.15864 A21 1.97113 0.00000 0.00003 0.00000 0.00003 1.97116 A22 2.15868 0.00000 -0.00004 -0.00003 -0.00007 2.15861 A23 2.15340 0.00000 -0.00005 0.00001 -0.00004 2.15337 A24 1.97110 0.00000 0.00009 0.00002 0.00011 1.97121 D1 3.14116 0.00000 -0.00012 -0.00019 -0.00031 3.14085 D2 0.00263 0.00000 -0.00009 -0.00021 -0.00030 0.00233 D3 0.00023 -0.00001 -0.00018 -0.00034 -0.00052 -0.00029 D4 -3.13830 0.00000 -0.00015 -0.00036 -0.00052 -3.13882 D5 0.01281 0.00001 0.00013 0.00050 0.00063 0.01344 D6 -3.12922 0.00001 0.00022 0.00053 0.00076 -3.12846 D7 -3.12941 0.00001 0.00019 0.00064 0.00084 -3.12858 D8 0.01174 0.00001 0.00028 0.00068 0.00096 0.01270 D9 -0.03196 0.00000 0.00002 -0.00009 -0.00006 -0.03202 D10 3.10587 0.00000 -0.00002 0.00001 -0.00001 3.10587 D11 3.11256 0.00000 0.00005 -0.00010 -0.00006 3.11250 D12 -0.03280 0.00000 0.00000 -0.00001 0.00000 -0.03280 D13 -3.14153 -0.00001 -0.00010 -0.00039 -0.00049 3.14116 D14 0.00051 -0.00001 -0.00019 -0.00042 -0.00062 -0.00010 D15 0.00321 -0.00001 -0.00010 -0.00047 -0.00057 0.00265 D16 -3.13792 -0.00001 -0.00020 -0.00050 -0.00070 -3.13862 D17 -0.03251 0.00000 0.00003 0.00016 0.00019 -0.03232 D18 3.10487 0.00001 0.00012 0.00043 0.00055 3.10541 D19 3.11208 0.00000 0.00003 0.00009 0.00012 3.11220 D20 -0.03373 0.00001 0.00012 0.00035 0.00047 -0.03325 D21 0.04522 0.00000 0.00001 0.00012 0.00012 0.04535 D22 -3.09250 0.00000 0.00005 0.00002 0.00007 -3.09243 D23 -3.09204 0.00000 -0.00008 -0.00016 -0.00024 -3.09228 D24 0.05343 0.00000 -0.00004 -0.00026 -0.00030 0.05313 D25 0.00441 0.00000 0.00011 -0.00011 0.00000 0.00441 D26 -3.13565 -0.00001 0.00010 -0.00053 -0.00043 -3.13608 D27 3.14154 0.00001 0.00020 0.00018 0.00038 -3.14127 D28 0.00149 0.00000 0.00019 -0.00024 -0.00006 0.00143 D29 -3.13541 -0.00002 0.00001 -0.00059 -0.00058 -3.13599 D30 0.00463 0.00000 -0.00004 -0.00010 -0.00013 0.00449 D31 0.00220 -0.00001 -0.00003 -0.00049 -0.00052 0.00167 D32 -3.14095 0.00000 -0.00008 0.00001 -0.00008 -3.14102 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-8.357525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,6) 1.09 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = -0.0001 ! ! 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) 1.4874 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.3436 -DE/DX = 0.0 ! ! R12 R(10,14) 1.3435 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0799 -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) 120.6776 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0038 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.3186 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.4886 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.15 -DE/DX = 0.0 ! ! A6 A(6,2,10) 116.3612 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.4874 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.1512 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.3612 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6775 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.3192 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0033 -DE/DX = 0.0 ! ! A13 A(3,9,10) 117.1467 -DE/DX = 0.0 ! ! A14 A(3,9,11) 120.1075 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.7454 -DE/DX = 0.0 ! ! A16 A(2,10,9) 117.149 -DE/DX = 0.0 ! ! A17 A(2,10,14) 120.1042 -DE/DX = 0.0 ! ! A18 A(9,10,14) 122.7464 -DE/DX = 0.0 ! ! A19 A(9,11,12) 123.3799 -DE/DX = 0.0 ! ! A20 A(9,11,13) 123.6828 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9373 -DE/DX = 0.0 ! ! A22 A(10,14,15) 123.6832 -DE/DX = 0.0 ! ! A23 A(10,14,16) 123.381 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9357 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9753 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.151 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.013 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.8114 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.7338 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.2911 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.3022 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.6729 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -1.8309 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) 177.9534 -DE/DX = 0.0 ! ! D11 D(6,2,10,9) 178.3363 -DE/DX = 0.0 ! ! D12 D(6,2,10,14) -1.8794 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 180.0034 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0295 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.1841 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -179.7898 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -1.863 -DE/DX = 0.0 ! ! D18 D(4,3,9,11) 177.8957 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) 178.3091 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -1.9323 -DE/DX = 0.0 ! ! D21 D(3,9,10,2) 2.5911 -DE/DX = 0.0 ! ! D22 D(3,9,10,14) -177.1871 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) -177.1607 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) 3.0611 -DE/DX = 0.0 ! ! D25 D(3,9,11,12) 0.2525 -DE/DX = 0.0 ! ! D26 D(3,9,11,13) -179.6592 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -180.0029 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 0.0854 -DE/DX = 0.0 ! ! D29 D(2,10,14,15) -179.6459 -DE/DX = 0.0 ! ! D30 D(2,10,14,16) 0.2651 -DE/DX = 0.0 ! ! D31 D(9,10,14,15) 0.1259 -DE/DX = 0.0 ! ! D32 D(9,10,14,16) -179.963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931215 0.511053 0.064408 2 6 0 -1.585411 0.494989 0.014249 3 6 0 -2.997382 2.946657 0.151639 4 6 0 -3.657772 1.772894 0.142761 5 1 0 -3.520128 -0.404473 0.049219 6 1 0 -1.028964 -0.440488 -0.044092 7 1 0 -3.527114 3.897537 0.209887 8 1 0 -4.744115 1.721685 0.192609 9 6 0 -1.527594 3.019917 0.079747 10 6 0 -0.785110 1.731797 0.038708 11 6 0 -0.913015 4.214317 0.048930 12 1 0 -1.441512 5.155102 0.078130 13 1 0 0.158572 4.335174 -0.008879 14 6 0 0.556795 1.666466 0.028122 15 1 0 1.198880 2.534485 0.050303 16 1 0 1.105984 0.737640 -0.002142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346835 0.000000 3 C 2.438064 2.832528 0.000000 4 C 1.458172 2.438081 1.346817 0.000000 5 H 1.088686 2.133867 3.393203 2.183717 0.000000 6 H 2.129733 1.090025 3.922465 3.441599 2.493171 7 H 3.441588 3.922476 1.090037 2.129715 4.305014 8 H 2.183729 3.393230 2.133850 1.088691 2.457489 9 C 2.874854 2.526439 1.473367 2.469149 3.962016 10 C 2.469138 1.473354 2.526418 2.874840 3.470459 11 C 4.217526 3.779777 2.441739 3.674648 5.303796 12 H 4.877150 4.662771 2.702473 4.044171 5.935516 13 H 4.916915 4.217705 3.451636 4.599213 6.000039 14 C 3.674576 2.441638 3.779725 4.217469 4.572804 15 H 4.599148 3.451539 4.217673 4.916874 5.559363 16 H 4.044100 2.702361 4.662726 4.877102 4.765288 6 7 8 9 10 6 H 0.000000 7 H 5.012356 0.000000 8 H 4.305040 2.493135 0.000000 9 C 3.498338 2.187517 3.470469 0.000000 10 C 2.187496 3.498331 3.962009 1.487354 0.000000 11 C 4.657177 2.638137 4.572875 1.343595 2.485834 12 H 5.612108 2.438968 4.765359 2.136920 3.485891 13 H 4.921222 3.718019 5.559431 2.140307 2.769544 14 C 2.638011 4.657148 5.303749 2.485794 1.343536 15 H 3.717884 4.921219 6.000008 2.769508 2.140247 16 H 2.438800 5.612085 5.935481 3.485862 2.136879 11 12 13 14 15 11 C 0.000000 12 H 1.079462 0.000000 13 H 1.079930 1.800033 0.000000 14 C 2.941482 4.020735 2.698509 0.000000 15 H 2.698507 3.720226 2.080439 1.079917 0.000000 16 H 4.020727 5.100014 3.720200 1.079464 1.800009 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 -1.848627 0.728847 0.017309 2 6 0 -0.690317 1.416022 0.025764 3 6 0 -0.690280 -1.416031 -0.026096 4 6 0 -1.848604 -0.728921 -0.017023 5 1 0 -2.815881 1.228194 0.034917 6 1 0 -0.674910 2.505647 0.050921 7 1 0 -0.674855 -2.505658 -0.051718 8 1 0 -2.815842 -1.228321 -0.034300 9 6 0 0.620429 -0.743669 0.001794 10 6 0 0.620390 0.743680 -0.002105 11 6 0 1.750112 -1.470317 0.034154 12 1 0 1.762089 -2.549707 0.037351 13 1 0 2.739524 -1.038357 0.061035 14 6 0 1.749986 1.470377 -0.033923 15 1 0 2.739417 1.038501 -0.060967 16 1 0 1.761924 2.549773 -0.036488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174290 2.3559605 1.3605643 ********************************************************************** 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 -- -1.08636 -1.00939 -0.98689 -0.89958 -0.83291 Alpha occ. eigenvalues -- -0.76412 -0.71661 -0.62560 -0.60218 -0.58937 Alpha occ. eigenvalues -- -0.52464 -0.52044 -0.50348 -0.48941 -0.48379 Alpha occ. eigenvalues -- -0.44509 -0.42339 -0.39631 -0.39485 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04229 0.09824 0.14376 Alpha virt. eigenvalues -- 0.14648 0.15763 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20138 0.21487 0.21791 0.22061 0.22226 Alpha virt. eigenvalues -- 0.22523 0.22715 0.23029 0.23124 0.24282 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08636 -1.00939 -0.98689 -0.89958 -0.83291 1 1 C 1S 0.33417 0.36965 0.17354 0.28914 0.28446 2 1PX 0.11561 0.02837 0.08437 0.07221 -0.19075 3 1PY -0.04670 -0.06066 0.11955 0.18975 -0.12391 4 1PZ -0.00166 -0.00155 0.00162 0.00419 -0.00231 5 2 C 1S 0.35011 0.13715 0.37808 0.28305 -0.21150 6 1PX 0.00351 -0.17981 0.03904 -0.19282 -0.15743 7 1PY -0.11790 -0.05533 -0.00096 -0.01405 0.01202 8 1PZ -0.00287 0.00024 -0.00169 0.00222 0.00050 9 3 C 1S 0.35007 0.13746 -0.37801 -0.28304 -0.21150 10 1PX 0.00349 -0.17976 -0.03919 0.19285 -0.15743 11 1PY 0.11790 0.05533 -0.00093 -0.01403 -0.01202 12 1PZ 0.00292 -0.00020 -0.00172 0.00217 -0.00044 13 4 C 1S 0.33417 0.36978 -0.17326 -0.28915 0.28445 14 1PX 0.11560 0.02844 -0.08437 -0.07220 -0.19076 15 1PY 0.04671 0.06057 0.11959 0.18974 0.12391 16 1PZ 0.00160 0.00151 0.00166 0.00425 0.00239 17 5 H 1S 0.09867 0.14316 0.06988 0.14220 0.19346 18 6 H 1S 0.10970 0.03186 0.17478 0.11654 -0.08726 19 7 H 1S 0.10968 0.03200 -0.17476 -0.11654 -0.08726 20 8 H 1S 0.09867 0.14321 -0.06976 -0.14221 0.19345 21 9 C 1S 0.39208 -0.30061 -0.30450 0.14469 -0.16606 22 1PX -0.05119 -0.18267 0.00267 0.16518 0.24529 23 1PY 0.04430 -0.01657 0.20405 -0.09597 -0.06983 24 1PZ -0.00024 -0.00266 -0.00099 0.00601 0.00480 25 10 C 1S 0.39215 -0.30089 0.30417 -0.14463 -0.16607 26 1PX -0.05118 -0.18269 -0.00283 -0.16518 0.24528 27 1PY -0.04426 0.01637 0.20410 -0.09599 0.06983 28 1PZ 0.00028 0.00261 -0.00094 0.00597 -0.00473 29 11 C 1S 0.18952 -0.33435 -0.30720 0.34885 0.29565 30 1PX -0.08808 0.06588 0.11073 -0.03687 0.10965 31 1PY 0.06205 -0.08580 -0.00858 0.00934 -0.00969 32 1PZ -0.00237 0.00270 0.00279 -0.00043 0.00211 33 12 H 1S 0.06309 -0.11391 -0.13969 0.15522 0.14331 34 13 H 1S 0.06828 -0.14953 -0.09096 0.13850 0.19984 35 14 C 1S 0.18959 -0.33465 0.30688 -0.34882 0.29563 36 1PX -0.08810 0.06598 -0.11067 0.03685 0.10966 37 1PY -0.06206 0.08582 -0.00850 0.00934 0.00969 38 1PZ 0.00234 -0.00266 0.00275 -0.00041 -0.00209 39 15 H 1S 0.06830 -0.14962 0.09081 -0.13849 0.19984 40 16 H 1S 0.06312 -0.11404 0.13958 -0.15520 0.14330 6 7 8 9 10 O O O O O Eigenvalues -- -0.76412 -0.71661 -0.62560 -0.60218 -0.58937 1 1 C 1S -0.09119 -0.23908 -0.02947 -0.02953 0.18598 2 1PX 0.10726 0.08582 0.35370 0.11288 -0.14394 3 1PY 0.20437 -0.14437 -0.13997 0.30610 0.08101 4 1PZ 0.00385 -0.00419 -0.00427 0.00765 0.00085 5 2 C 1S 0.27475 0.14267 -0.00866 0.07172 -0.17400 6 1PX -0.03761 0.28514 -0.06629 -0.28410 -0.02434 7 1PY 0.20847 0.01811 -0.28332 0.09886 -0.21984 8 1PZ 0.00357 -0.00125 -0.00527 0.00721 -0.00876 9 3 C 1S 0.27474 -0.14271 -0.00867 0.07171 0.17400 10 1PX -0.03763 -0.28513 -0.06631 -0.28410 0.02436 11 1PY -0.20846 0.01813 0.28333 -0.09888 -0.21982 12 1PZ -0.00361 -0.00115 0.00536 -0.00724 -0.00892 13 4 C 1S -0.09116 0.23908 -0.02946 -0.02954 -0.18598 14 1PX 0.10726 -0.08583 0.35369 0.11289 0.14396 15 1PY -0.20439 -0.14435 0.13999 -0.30609 0.08104 16 1PZ -0.00393 -0.00417 0.00415 -0.00781 0.00076 17 5 H 1S -0.04316 -0.19639 -0.26436 0.00982 0.20796 18 6 H 1S 0.25027 0.07859 -0.18680 0.08994 -0.24461 19 7 H 1S 0.25026 -0.07863 -0.18681 0.08995 0.24459 20 8 H 1S -0.04314 0.19639 -0.26435 0.00982 -0.20797 21 9 C 1S -0.22562 -0.19674 -0.09982 -0.02552 -0.21249 22 1PX -0.03481 0.16358 -0.13682 0.16993 -0.14823 23 1PY -0.30886 0.11177 0.08468 0.25931 0.08047 24 1PZ -0.00027 0.00757 -0.00002 0.00041 -0.01087 25 10 C 1S -0.22562 0.19675 -0.09981 -0.02548 0.21247 26 1PX -0.03485 -0.16358 -0.13682 0.16995 0.14821 27 1PY 0.30887 0.11175 -0.08468 -0.25929 0.08052 28 1PZ 0.00029 0.00753 0.00004 -0.00049 -0.01080 29 11 C 1S 0.17159 0.25623 0.08915 -0.03295 0.03297 30 1PX 0.05829 0.21597 0.25973 0.18614 0.26365 31 1PY -0.17947 -0.06758 -0.09490 0.29017 -0.24916 32 1PZ 0.00190 0.00777 0.00872 0.00231 0.00488 33 12 H 1S 0.18708 0.16664 0.10443 -0.19919 0.19280 34 13 H 1S 0.07726 0.21249 0.18331 0.17992 0.11041 35 14 C 1S 0.17154 -0.25624 0.08916 -0.03296 -0.03296 36 1PX 0.05827 -0.21600 0.25975 0.18614 -0.26364 37 1PY 0.17949 -0.06760 0.09493 -0.29019 -0.24916 38 1PZ -0.00184 0.00769 -0.00860 -0.00244 0.00471 39 15 H 1S 0.07723 -0.21251 0.18332 0.17991 -0.11042 40 16 H 1S 0.18707 -0.16666 0.10444 -0.19921 -0.19279 11 12 13 14 15 O O O O O Eigenvalues -- -0.52464 -0.52044 -0.50348 -0.48941 -0.48379 1 1 C 1S -0.02975 -0.05119 0.06333 -0.00009 -0.01584 2 1PX -0.30926 -0.28029 -0.13686 0.00479 0.01293 3 1PY 0.02579 0.07377 0.01565 -0.00719 0.39491 4 1PZ 0.00813 0.00402 0.02102 0.35573 0.00791 5 2 C 1S -0.06603 0.02585 -0.07048 0.00306 -0.07027 6 1PX 0.03297 0.20796 0.10484 0.00382 -0.19901 7 1PY 0.45446 0.05469 -0.10645 -0.01218 -0.16516 8 1PZ 0.01475 0.00305 0.01778 0.36371 -0.00412 9 3 C 1S 0.06602 0.02588 0.07048 -0.00346 -0.07024 10 1PX -0.03306 0.20796 -0.10483 -0.00482 -0.19902 11 1PY 0.45445 -0.05453 -0.10645 -0.01125 0.16523 12 1PZ 0.01497 -0.00343 0.01766 0.36372 0.00190 13 4 C 1S 0.02976 -0.05117 -0.06333 -0.00006 -0.01585 14 1PX 0.30936 -0.28018 0.13687 -0.00480 0.01301 15 1PY 0.02584 -0.07377 0.01564 -0.00993 -0.39485 16 1PZ 0.00804 -0.00413 0.02090 0.35567 -0.01031 17 5 H 1S 0.19269 0.18437 0.13433 -0.00140 0.12232 18 6 H 1S 0.29593 0.06034 -0.10503 -0.00210 -0.16450 19 7 H 1S -0.29594 0.06025 0.10502 0.00106 -0.16451 20 8 H 1S -0.19276 0.18431 -0.13433 0.00237 0.12228 21 9 C 1S 0.04412 0.05556 0.00942 -0.00611 0.06536 22 1PX -0.17421 -0.31496 0.15042 -0.01032 0.01680 23 1PY 0.01938 0.23699 0.04274 -0.00064 0.17616 24 1PZ 0.00200 -0.00786 0.03410 0.41028 0.00169 25 10 C 1S -0.04415 0.05555 -0.00942 0.00651 0.06533 26 1PX 0.17432 -0.31489 -0.15042 0.01009 0.01672 27 1PY 0.01944 -0.23699 0.04274 -0.00192 -0.17614 28 1PZ 0.00196 0.00740 0.03419 0.41030 -0.00422 29 11 C 1S 0.02304 -0.02334 0.03926 -0.00465 0.02876 30 1PX 0.14690 0.33681 0.17404 -0.02746 -0.13758 31 1PY -0.02947 -0.12045 0.45527 -0.03444 -0.29321 32 1PZ 0.00828 0.00998 0.02335 0.26354 -0.00124 33 12 H 1S 0.02593 0.08312 -0.30676 0.02361 0.23283 34 13 H 1S 0.09669 0.18685 0.24591 -0.02418 -0.18448 35 14 C 1S -0.02304 -0.02335 -0.03926 0.00478 0.02874 36 1PX -0.14700 0.33671 -0.17407 0.02684 -0.13774 37 1PY -0.02954 0.12050 0.45521 -0.03273 0.29342 38 1PZ 0.00819 -0.01005 0.02366 0.26357 -0.00023 39 15 H 1S -0.09675 0.18678 -0.24589 0.02321 -0.18461 40 16 H 1S -0.02596 0.08314 0.30672 -0.02216 0.23298 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42339 -0.39631 -0.39485 -0.31572 1 1 C 1S 0.02575 0.01983 -0.00076 0.00030 -0.00019 2 1PX -0.29255 0.06106 -0.00010 0.00066 0.00107 3 1PY -0.00780 -0.28073 -0.01131 0.00455 -0.00845 4 1PZ -0.01252 0.00240 0.44371 0.26256 0.32260 5 2 C 1S 0.02333 -0.02988 0.00201 0.00159 -0.00064 6 1PX 0.34195 -0.11516 0.00611 0.00887 0.00207 7 1PY -0.04945 0.29036 -0.00605 -0.02325 -0.00653 8 1PZ -0.01608 0.02477 0.22407 0.42986 0.36645 9 3 C 1S -0.02332 -0.02988 -0.00206 0.00154 -0.00061 10 1PX -0.34193 -0.11515 -0.00627 0.00858 0.00202 11 1PY -0.04950 -0.29037 -0.00646 0.02347 0.00669 12 1PZ -0.01587 -0.02497 0.22647 -0.42861 -0.36644 13 4 C 1S -0.02575 0.01982 0.00083 0.00035 -0.00020 14 1PX 0.29254 0.06103 0.00039 0.00066 0.00088 15 1PY -0.00774 0.28074 -0.01118 -0.00460 0.00850 16 1PZ -0.01260 -0.00263 0.44517 -0.26008 -0.32259 17 5 H 1S 0.23258 -0.14918 0.00142 0.00567 0.00034 18 6 H 1S -0.02498 0.24112 0.00074 -0.01125 0.00148 19 7 H 1S 0.02501 0.24114 -0.00053 -0.01135 0.00149 20 8 H 1S -0.23259 -0.14917 -0.00158 0.00562 0.00039 21 9 C 1S -0.06383 0.02315 -0.00016 -0.00137 -0.00100 22 1PX 0.29205 0.12221 0.01257 0.00344 -0.00406 23 1PY 0.01294 0.37137 -0.00065 -0.01697 -0.00144 24 1PZ -0.00093 -0.01295 -0.35911 -0.35044 0.23233 25 10 C 1S 0.06383 0.02316 0.00023 -0.00140 -0.00104 26 1PX -0.29206 0.12224 -0.01239 0.00324 -0.00399 27 1PY 0.01292 -0.37136 -0.00105 0.01691 0.00152 28 1PZ -0.00117 0.01332 -0.36109 0.34837 -0.23230 29 11 C 1S 0.03703 -0.02479 0.00190 0.00115 0.00195 30 1PX -0.30433 -0.02250 0.00908 0.00848 -0.01460 31 1PY -0.06897 -0.20319 0.00317 0.00353 0.00341 32 1PZ -0.01591 -0.01265 -0.34768 -0.35338 0.45532 33 12 H 1S 0.07513 0.16752 -0.00233 -0.00405 -0.00101 34 13 H 1S -0.21084 -0.11569 0.00111 0.00219 -0.00021 35 14 C 1S -0.03703 -0.02478 -0.00193 0.00112 0.00191 36 1PX 0.30434 -0.02251 -0.00911 0.00854 -0.01453 37 1PY -0.06897 0.20318 0.00360 -0.00383 -0.00313 38 1PZ -0.01606 0.01318 -0.34968 0.35138 -0.45530 39 15 H 1S 0.21086 -0.11570 -0.00124 0.00232 -0.00021 40 16 H 1S -0.07514 0.16752 0.00254 -0.00415 -0.00099 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04200 0.04229 0.09824 0.14376 1 1 C 1S -0.00048 -0.00054 0.00104 0.00221 -0.08025 2 1PX 0.00138 -0.00271 -0.00160 0.00537 0.02048 3 1PY -0.00843 0.00459 0.01167 -0.00632 0.29187 4 1PZ 0.33203 -0.25847 -0.46232 0.33406 0.00518 5 2 C 1S 0.00158 0.00232 0.00185 0.00197 -0.06725 6 1PX -0.00118 0.00663 0.00383 0.00434 -0.08131 7 1PY 0.00744 -0.01186 -0.00701 0.00721 0.18319 8 1PZ -0.36684 0.42792 0.24448 -0.34500 0.00886 9 3 C 1S -0.00155 -0.00229 0.00187 0.00191 0.06735 10 1PX 0.00111 -0.00642 0.00388 0.00437 0.08152 11 1PY 0.00762 -0.01191 0.00731 -0.00743 0.18328 12 1PZ -0.36683 0.42369 -0.25176 0.34497 0.00907 13 4 C 1S 0.00050 0.00060 0.00109 0.00216 0.08024 14 1PX -0.00122 0.00261 -0.00142 0.00526 -0.02043 15 1PY -0.00851 0.00443 -0.01177 0.00618 0.29186 16 1PZ 0.33203 -0.25053 0.46667 -0.33406 0.00508 17 5 H 1S -0.00005 0.00171 -0.00057 0.00170 -0.07610 18 6 H 1S 0.00046 0.00164 -0.00253 -0.00280 -0.19874 19 7 H 1S -0.00048 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39 15 H 1S 0.00028 -0.00153 -0.00033 -0.00045 0.09179 40 16 H 1S -0.00034 0.00131 0.00032 0.00089 -0.15357 26 27 28 29 30 V V V V V Eigenvalues -- 0.14648 0.15763 0.17105 0.19249 0.20048 1 1 C 1S -0.00987 0.18158 -0.15349 0.17683 -0.34045 2 1PX 0.12794 0.03526 0.12027 0.35745 -0.15513 3 1PY 0.01620 -0.36596 0.37398 0.11159 -0.03236 4 1PZ -0.00331 -0.00913 0.00871 -0.00164 0.00014 5 2 C 1S 0.17189 0.11842 0.15496 -0.27723 0.21069 6 1PX 0.39287 0.16412 0.36042 0.15766 -0.21178 7 1PY -0.15107 -0.12342 -0.02837 0.28518 -0.10599 8 1PZ -0.00274 -0.00314 -0.00468 0.00803 -0.00157 9 3 C 1S 0.17186 -0.11845 -0.15498 -0.27721 -0.20939 10 1PX 0.39282 -0.16413 -0.36041 0.15773 0.21139 11 1PY 0.15097 -0.12346 -0.02839 -0.28516 -0.10653 12 1PZ 0.00269 -0.00322 -0.00458 -0.00822 -0.00173 13 4 C 1S -0.00994 -0.18156 0.15351 0.17685 0.34122 14 1PX 0.12795 -0.03524 -0.12027 0.35751 0.15334 15 1PY -0.01638 -0.36597 0.37396 -0.11155 -0.03275 16 1PZ 0.00323 -0.00907 0.00880 0.00149 0.00004 17 5 H 1S 0.16751 0.07642 0.07818 0.13034 0.15701 18 6 H 1S 0.00569 0.03579 -0.13250 -0.06851 -0.06731 19 7 H 1S 0.00558 -0.03581 0.13250 -0.06851 0.06576 20 8 H 1S 0.16748 -0.07644 -0.07819 0.13039 -0.15931 21 9 C 1S -0.15676 0.38182 0.19691 0.19098 0.22606 22 1PX 0.40128 -0.17093 -0.25990 0.01457 0.23299 23 1PY 0.11699 0.27464 -0.14146 -0.12306 -0.07209 24 1PZ 0.01840 -0.00274 -0.00355 0.00508 0.00577 25 10 C 1S -0.15671 -0.38177 -0.19685 0.19092 -0.22473 26 1PX 0.40135 0.17092 0.25995 0.01437 -0.23156 27 1PY -0.11722 0.27468 -0.14141 0.12300 -0.07120 28 1PZ -0.01832 -0.00286 -0.00353 -0.00500 0.00552 29 11 C 1S -0.05393 -0.06415 -0.03830 -0.12418 -0.16887 30 1PX 0.15177 0.03529 -0.01826 0.07703 0.26203 31 1PY -0.01332 0.01913 -0.05300 -0.17289 -0.14137 32 1PZ 0.00009 -0.00023 -0.00168 0.00085 0.00790 33 12 H 1S 0.05623 0.11027 -0.04011 -0.09026 -0.00868 34 13 H 1S -0.13973 0.01123 0.10523 0.11177 -0.05414 35 14 C 1S -0.05393 0.06413 0.03826 -0.12410 0.16809 36 1PX 0.15176 -0.03526 0.01831 0.07687 -0.26019 37 1PY 0.01327 0.01916 -0.05296 0.17282 -0.14034 38 1PZ -0.00011 -0.00010 -0.00172 -0.00074 0.00779 39 15 H 1S -0.13979 -0.01121 -0.10523 0.11182 0.05359 40 16 H 1S 0.05632 -0.11029 0.04011 -0.09027 0.00835 31 32 33 34 35 V V V V V Eigenvalues -- 0.20138 0.21487 0.21791 0.22061 0.22226 1 1 C 1S -0.12997 0.30587 -0.08763 -0.07378 -0.08833 2 1PX 0.24391 -0.04447 -0.06993 -0.02743 0.25995 3 1PY -0.06909 0.11252 -0.03327 -0.06997 0.10056 4 1PZ -0.00290 0.00296 -0.00068 -0.00126 0.00119 5 2 C 1S -0.17938 -0.12864 -0.10057 0.24105 -0.24897 6 1PX 0.04012 0.18361 -0.09814 0.03161 0.07290 7 1PY -0.10649 0.07667 -0.31562 0.10245 -0.15757 8 1PZ -0.00468 0.00011 -0.00578 0.00188 -0.00428 9 3 C 1S -0.18092 0.12849 -0.10072 0.24117 0.24883 10 1PX 0.04157 -0.18381 -0.09798 0.03152 -0.07292 11 1PY 0.10575 0.07713 0.31568 -0.10257 -0.15741 12 1PZ 0.00476 0.00017 0.00593 -0.00193 -0.00433 13 4 C 1S -0.12757 -0.30605 -0.08746 -0.07382 0.08834 14 1PX 0.24497 0.04436 -0.06997 -0.02743 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0.14685 0.34637 -0.24117 35 14 C 1S 0.10929 0.09431 -0.07980 -0.02284 0.01504 36 1PX -0.26075 -0.27738 0.04340 -0.30760 -0.18282 37 1PY -0.15134 -0.15893 0.30989 0.23384 0.19486 38 1PZ 0.00565 0.00892 -0.00215 0.00808 0.00502 39 15 H 1S 0.08067 0.11782 0.14663 0.34645 0.24107 40 16 H 1S 0.05290 0.06945 -0.24721 -0.20151 -0.21099 36 37 38 39 40 V V V V V Eigenvalues -- 0.22523 0.22715 0.23029 0.23124 0.24282 1 1 C 1S -0.24850 0.05342 -0.06203 0.18595 -0.04209 2 1PX 0.08777 0.35040 0.11648 -0.01871 -0.11736 3 1PY -0.19806 -0.18117 0.07296 0.14340 0.00909 4 1PZ -0.00512 -0.00592 0.00105 0.00397 0.00062 5 2 C 1S 0.11321 -0.02094 -0.19942 -0.08201 0.10512 6 1PX -0.19676 0.04984 -0.01999 0.17303 -0.01011 7 1PY 0.09205 0.33552 -0.13817 0.00890 -0.08499 8 1PZ 0.00331 0.00727 -0.00244 -0.00239 -0.00130 9 3 C 1S 0.11316 0.02108 0.19949 -0.08193 -0.10511 10 1PX -0.19675 -0.04991 0.01979 0.17305 0.01007 11 1PY -0.09225 0.33539 -0.13814 -0.00910 -0.08497 12 1PZ -0.00328 0.00741 -0.00248 0.00236 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(all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 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 4.138165 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853876 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849251 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 0.849250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937893 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937893 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843602 13 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 C 0.000000 4.366017 0.000000 0.000000 15 H 0.000000 0.000000 0.841781 0.000000 16 H 0.000000 0.000000 0.000000 0.843598 Mulliken charges: 1 1 C -0.138164 2 C -0.169424 3 C -0.169426 4 C -0.138165 5 H 0.146124 6 H 0.150749 7 H 0.150750 8 H 0.146127 9 C 0.062107 10 C 0.062107 11 C -0.366005 12 H 0.156398 13 H 0.158218 14 C -0.366017 15 H 0.158219 16 H 0.156402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007960 2 C -0.018674 3 C -0.018677 4 C 0.007961 9 C 0.062107 10 C 0.062107 11 C -0.051388 14 C -0.051396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2473 Y= 0.0000 Z= 0.0002 Tot= 0.2473 N-N= 1.866700567727D+02 E-N=-3.231369059821D+02 KE=-2.480836861988D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086361 -1.081357 2 O -1.009392 -1.000104 3 O -0.986895 -0.982688 4 O -0.899576 -0.888626 5 O -0.832914 -0.832192 6 O -0.764118 -0.752314 7 O -0.716609 -0.712498 8 O -0.625597 -0.604285 9 O -0.602180 -0.556539 10 O -0.589368 -0.589849 11 O -0.524638 -0.505938 12 O -0.520436 -0.476428 13 O -0.503479 -0.506286 14 O -0.489405 -0.472766 15 O -0.483791 -0.467998 16 O -0.445090 -0.422615 17 O -0.423394 -0.419277 18 O -0.396315 -0.399861 19 O -0.394854 -0.394955 20 O -0.315717 -0.337609 21 V -0.025007 -0.291007 22 V 0.041996 -0.252209 23 V 0.042287 -0.247891 24 V 0.098241 -0.215688 25 V 0.143763 -0.196653 26 V 0.146475 -0.192276 27 V 0.157631 -0.207665 28 V 0.171047 -0.177251 29 V 0.192489 -0.180373 30 V 0.200475 -0.188919 31 V 0.201378 -0.206600 32 V 0.214869 -0.188807 33 V 0.217908 -0.200737 34 V 0.220606 -0.217486 35 V 0.222259 -0.214190 36 V 0.225227 -0.215566 37 V 0.227148 -0.182197 38 V 0.230289 -0.198151 39 V 0.231238 -0.221568 40 V 0.242824 -0.220061 Total kinetic energy from orbitals=-2.480836861988D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8|LLT15|18-Oct-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-2.9312150954,0.5110532233,0. 064408056|C,-1.5854105813,0.4949892738,0.014249057|C,-2.9973815634,2.9 466573944,0.1516387232|C,-3.6577723992,1.7728937557,0.1427611998|H,-3. 5201278891,-0.4044729642,0.0492185623|H,-1.028963672,-0.4404876581,-0. 0440920129|H,-3.5271140966,3.8975366274,0.2098866891|H,-4.7441154825,1 .7216846548,0.1926094313|C,-1.5275944884,3.0199172061,0.0797471984|C,- 0.7851096361,1.7317965069,0.0387084063|C,-0.9130152831,4.2143166037,0. 0489303587|H,-1.4415117977,5.1551017446,0.0781297304|H,0.1585720587,4. 3351742974,-0.0088787378|C,0.5567951625,1.666466471,0.028122232|H,1.19 888038,2.5344848166,0.0503030137|H,1.1059841537,0.7376400467,-0.002141 9175||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872908|RMSD=4.578e-009| RMSF=3.752e-005|Dipole=-0.0842686,-0.0486268,0.0016968|PG=C01 [X(C8H8) ]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 20:16:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9312150954,0.5110532233,0.064408056 C,0,-1.5854105813,0.4949892738,0.014249057 C,0,-2.9973815634,2.9466573944,0.1516387232 C,0,-3.6577723992,1.7728937557,0.1427611998 H,0,-3.5201278891,-0.4044729642,0.0492185623 H,0,-1.028963672,-0.4404876581,-0.0440920129 H,0,-3.5271140966,3.8975366274,0.2098866891 H,0,-4.7441154825,1.7216846548,0.1926094313 C,0,-1.5275944884,3.0199172061,0.0797471984 C,0,-0.7851096361,1.7317965069,0.0387084063 C,0,-0.9130152831,4.2143166037,0.0489303587 H,0,-1.4415117977,5.1551017446,0.0781297304 H,0,0.1585720587,4.3351742974,-0.0088787378 C,0,0.5567951625,1.666466471,0.028122232 H,0,1.19888038,2.5344848166,0.0503030137 H,0,1.1059841537,0.7376400467,-0.0021419175 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) 1.4582 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(2,10) 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) 1.4874 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.3435 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0799 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) 120.6776 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0038 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3186 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.4886 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.15 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 116.3612 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4874 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 122.1512 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.3612 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6775 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.3192 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.0033 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 117.1467 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 120.1075 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.7454 calculate D2E/DX2 analytically ! ! A16 A(2,10,9) 117.149 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 120.1042 calculate D2E/DX2 analytically ! ! A18 A(9,10,14) 122.7464 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 123.3799 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 123.6828 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9373 calculate D2E/DX2 analytically ! ! A22 A(10,14,15) 123.6832 calculate D2E/DX2 analytically ! ! A23 A(10,14,16) 123.381 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9753 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 0.151 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.013 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -179.8114 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.7338 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.2911 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.3022 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.6729 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -1.8309 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) 177.9534 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,9) 178.3363 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,14) -1.8794 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.9966 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0295 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 0.1841 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) -179.7898 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,10) -1.863 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,11) 177.8957 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,10) 178.3091 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -1.9323 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,2) 2.5911 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,14) -177.1871 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,2) -177.1607 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,14) 3.0611 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,12) 0.2525 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,13) -179.6592 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 179.9971 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 0.0854 calculate D2E/DX2 analytically ! ! D29 D(2,10,14,15) -179.6459 calculate D2E/DX2 analytically ! ! D30 D(2,10,14,16) 0.2651 calculate D2E/DX2 analytically ! ! D31 D(9,10,14,15) 0.1259 calculate D2E/DX2 analytically ! ! D32 D(9,10,14,16) -179.963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931215 0.511053 0.064408 2 6 0 -1.585411 0.494989 0.014249 3 6 0 -2.997382 2.946657 0.151639 4 6 0 -3.657772 1.772894 0.142761 5 1 0 -3.520128 -0.404473 0.049219 6 1 0 -1.028964 -0.440488 -0.044092 7 1 0 -3.527114 3.897537 0.209887 8 1 0 -4.744115 1.721685 0.192609 9 6 0 -1.527594 3.019917 0.079747 10 6 0 -0.785110 1.731797 0.038708 11 6 0 -0.913015 4.214317 0.048930 12 1 0 -1.441512 5.155102 0.078130 13 1 0 0.158572 4.335174 -0.008879 14 6 0 0.556795 1.666466 0.028122 15 1 0 1.198880 2.534485 0.050303 16 1 0 1.105984 0.737640 -0.002142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346835 0.000000 3 C 2.438064 2.832528 0.000000 4 C 1.458172 2.438081 1.346817 0.000000 5 H 1.088686 2.133867 3.393203 2.183717 0.000000 6 H 2.129733 1.090025 3.922465 3.441599 2.493171 7 H 3.441588 3.922476 1.090037 2.129715 4.305014 8 H 2.183729 3.393230 2.133850 1.088691 2.457489 9 C 2.874854 2.526439 1.473367 2.469149 3.962016 10 C 2.469138 1.473354 2.526418 2.874840 3.470459 11 C 4.217526 3.779777 2.441739 3.674648 5.303796 12 H 4.877150 4.662771 2.702473 4.044171 5.935516 13 H 4.916915 4.217705 3.451636 4.599213 6.000039 14 C 3.674576 2.441638 3.779725 4.217469 4.572804 15 H 4.599148 3.451539 4.217673 4.916874 5.559363 16 H 4.044100 2.702361 4.662726 4.877102 4.765288 6 7 8 9 10 6 H 0.000000 7 H 5.012356 0.000000 8 H 4.305040 2.493135 0.000000 9 C 3.498338 2.187517 3.470469 0.000000 10 C 2.187496 3.498331 3.962009 1.487354 0.000000 11 C 4.657177 2.638137 4.572875 1.343595 2.485834 12 H 5.612108 2.438968 4.765359 2.136920 3.485891 13 H 4.921222 3.718019 5.559431 2.140307 2.769544 14 C 2.638011 4.657148 5.303749 2.485794 1.343536 15 H 3.717884 4.921219 6.000008 2.769508 2.140247 16 H 2.438800 5.612085 5.935481 3.485862 2.136879 11 12 13 14 15 11 C 0.000000 12 H 1.079462 0.000000 13 H 1.079930 1.800033 0.000000 14 C 2.941482 4.020735 2.698509 0.000000 15 H 2.698507 3.720226 2.080439 1.079917 0.000000 16 H 4.020727 5.100014 3.720200 1.079464 1.800009 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 -1.848627 0.728847 0.017309 2 6 0 -0.690317 1.416022 0.025764 3 6 0 -0.690280 -1.416031 -0.026096 4 6 0 -1.848604 -0.728921 -0.017023 5 1 0 -2.815881 1.228194 0.034917 6 1 0 -0.674910 2.505647 0.050921 7 1 0 -0.674855 -2.505658 -0.051718 8 1 0 -2.815842 -1.228321 -0.034300 9 6 0 0.620429 -0.743669 0.001794 10 6 0 0.620390 0.743680 -0.002105 11 6 0 1.750112 -1.470317 0.034154 12 1 0 1.762089 -2.549707 0.037351 13 1 0 2.739524 -1.038357 0.061035 14 6 0 1.749986 1.470377 -0.033923 15 1 0 2.739417 1.038501 -0.060967 16 1 0 1.761924 2.549773 -0.036488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174290 2.3559605 1.3605643 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493399598573 1.377320793145 0.032709983999 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 -1.304510216359 2.675893198511 0.048686127648 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 -1.304440683873 -2.675911689751 -0.049313604176 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 -3.493354718574 -1.377461507144 -0.032168319817 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 -5.321244390475 2.320949550424 0.065983019011 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 -1.275394416534 4.734986895784 0.096227409182 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 -1.275290327309 -4.735007640429 -0.097733202315 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 -5.321170594072 -2.321189435235 -0.064818507242 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 1.172441713780 -1.405330284284 0.003390974668 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 1.172366876464 1.405352383406 -0.003977775012 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 C11 Shell 11 SP 6 bf 29 - 32 3.307232487915 -2.778495875794 0.064541909577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.329865321278 -4.818248604348 0.070583439623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.176950462159 -1.962210885996 0.115339742454 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 C14 Shell 14 SP 6 bf 35 - 38 3.306994500911 2.778610512958 -0.064105707020 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 5.176747467997 1.962483191165 -0.115211487546 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 3.329554306805 4.818371742359 -0.068951952356 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 186.6700567727 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\xylene_q3_llt15_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) = 0.872907562016E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 35 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.78D-09 Max=4.00D-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 -- -1.08636 -1.00939 -0.98689 -0.89958 -0.83291 Alpha occ. eigenvalues -- -0.76412 -0.71661 -0.62560 -0.60218 -0.58937 Alpha occ. eigenvalues -- -0.52464 -0.52044 -0.50348 -0.48941 -0.48379 Alpha occ. eigenvalues -- -0.44509 -0.42339 -0.39631 -0.39485 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04229 0.09824 0.14376 Alpha virt. eigenvalues -- 0.14648 0.15763 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20138 0.21487 0.21791 0.22061 0.22226 Alpha virt. eigenvalues -- 0.22523 0.22715 0.23029 0.23124 0.24282 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08636 -1.00939 -0.98689 -0.89958 -0.83291 1 1 C 1S 0.33417 0.36965 0.17354 0.28914 0.28446 2 1PX 0.11561 0.02837 0.08437 0.07221 -0.19075 3 1PY -0.04670 -0.06066 0.11955 0.18975 -0.12391 4 1PZ -0.00166 -0.00155 0.00162 0.00419 -0.00231 5 2 C 1S 0.35011 0.13715 0.37808 0.28305 -0.21150 6 1PX 0.00351 -0.17981 0.03904 -0.19282 -0.15743 7 1PY -0.11790 -0.05533 -0.00096 -0.01405 0.01202 8 1PZ -0.00287 0.00024 -0.00169 0.00222 0.00050 9 3 C 1S 0.35007 0.13746 -0.37801 -0.28304 -0.21150 10 1PX 0.00349 -0.17976 -0.03919 0.19285 -0.15743 11 1PY 0.11790 0.05533 -0.00093 -0.01403 -0.01202 12 1PZ 0.00292 -0.00020 -0.00172 0.00217 -0.00044 13 4 C 1S 0.33417 0.36978 -0.17326 -0.28915 0.28445 14 1PX 0.11560 0.02844 -0.08437 -0.07220 -0.19076 15 1PY 0.04671 0.06057 0.11959 0.18974 0.12391 16 1PZ 0.00160 0.00151 0.00166 0.00425 0.00239 17 5 H 1S 0.09867 0.14316 0.06988 0.14220 0.19346 18 6 H 1S 0.10970 0.03186 0.17478 0.11654 -0.08726 19 7 H 1S 0.10968 0.03200 -0.17476 -0.11654 -0.08726 20 8 H 1S 0.09867 0.14321 -0.06976 -0.14221 0.19345 21 9 C 1S 0.39208 -0.30061 -0.30450 0.14469 -0.16606 22 1PX -0.05119 -0.18267 0.00267 0.16518 0.24529 23 1PY 0.04430 -0.01657 0.20405 -0.09597 -0.06983 24 1PZ -0.00024 -0.00266 -0.00099 0.00601 0.00480 25 10 C 1S 0.39215 -0.30089 0.30417 -0.14463 -0.16607 26 1PX -0.05118 -0.18269 -0.00283 -0.16518 0.24528 27 1PY -0.04426 0.01637 0.20410 -0.09599 0.06983 28 1PZ 0.00028 0.00261 -0.00094 0.00597 -0.00473 29 11 C 1S 0.18952 -0.33435 -0.30720 0.34885 0.29565 30 1PX -0.08808 0.06588 0.11073 -0.03687 0.10965 31 1PY 0.06205 -0.08580 -0.00858 0.00934 -0.00969 32 1PZ -0.00237 0.00270 0.00279 -0.00043 0.00211 33 12 H 1S 0.06309 -0.11391 -0.13969 0.15522 0.14331 34 13 H 1S 0.06828 -0.14953 -0.09096 0.13850 0.19984 35 14 C 1S 0.18959 -0.33465 0.30688 -0.34882 0.29563 36 1PX -0.08810 0.06598 -0.11067 0.03685 0.10966 37 1PY -0.06206 0.08582 -0.00850 0.00934 0.00969 38 1PZ 0.00234 -0.00266 0.00275 -0.00041 -0.00209 39 15 H 1S 0.06830 -0.14962 0.09081 -0.13849 0.19984 40 16 H 1S 0.06312 -0.11404 0.13958 -0.15520 0.14330 6 7 8 9 10 O O O O O Eigenvalues -- -0.76412 -0.71661 -0.62560 -0.60218 -0.58937 1 1 C 1S -0.09119 -0.23908 -0.02947 -0.02953 0.18598 2 1PX 0.10726 0.08582 0.35370 0.11288 -0.14394 3 1PY 0.20437 -0.14437 -0.13997 0.30610 0.08101 4 1PZ 0.00385 -0.00419 -0.00427 0.00765 0.00085 5 2 C 1S 0.27475 0.14267 -0.00866 0.07172 -0.17400 6 1PX -0.03761 0.28514 -0.06629 -0.28410 -0.02434 7 1PY 0.20847 0.01811 -0.28332 0.09886 -0.21984 8 1PZ 0.00357 -0.00125 -0.00527 0.00721 -0.00876 9 3 C 1S 0.27474 -0.14271 -0.00867 0.07171 0.17400 10 1PX -0.03763 -0.28513 -0.06631 -0.28410 0.02436 11 1PY -0.20846 0.01813 0.28333 -0.09888 -0.21982 12 1PZ -0.00361 -0.00115 0.00536 -0.00724 -0.00892 13 4 C 1S -0.09116 0.23908 -0.02946 -0.02954 -0.18598 14 1PX 0.10726 -0.08583 0.35369 0.11289 0.14396 15 1PY -0.20439 -0.14435 0.13999 -0.30609 0.08104 16 1PZ -0.00393 -0.00417 0.00415 -0.00781 0.00076 17 5 H 1S -0.04316 -0.19639 -0.26436 0.00982 0.20796 18 6 H 1S 0.25027 0.07859 -0.18680 0.08994 -0.24461 19 7 H 1S 0.25026 -0.07863 -0.18681 0.08995 0.24459 20 8 H 1S -0.04314 0.19639 -0.26435 0.00982 -0.20797 21 9 C 1S -0.22562 -0.19674 -0.09982 -0.02552 -0.21249 22 1PX -0.03481 0.16358 -0.13682 0.16993 -0.14823 23 1PY -0.30886 0.11177 0.08468 0.25931 0.08047 24 1PZ -0.00027 0.00757 -0.00002 0.00041 -0.01087 25 10 C 1S -0.22562 0.19675 -0.09981 -0.02548 0.21247 26 1PX -0.03485 -0.16358 -0.13682 0.16995 0.14821 27 1PY 0.30887 0.11175 -0.08468 -0.25929 0.08052 28 1PZ 0.00029 0.00753 0.00004 -0.00049 -0.01080 29 11 C 1S 0.17159 0.25623 0.08915 -0.03295 0.03297 30 1PX 0.05829 0.21597 0.25973 0.18614 0.26365 31 1PY -0.17947 -0.06758 -0.09490 0.29017 -0.24916 32 1PZ 0.00190 0.00777 0.00872 0.00231 0.00488 33 12 H 1S 0.18708 0.16664 0.10443 -0.19919 0.19280 34 13 H 1S 0.07726 0.21249 0.18331 0.17992 0.11041 35 14 C 1S 0.17154 -0.25624 0.08916 -0.03296 -0.03296 36 1PX 0.05827 -0.21600 0.25975 0.18614 -0.26364 37 1PY 0.17949 -0.06760 0.09493 -0.29019 -0.24916 38 1PZ -0.00184 0.00769 -0.00860 -0.00244 0.00471 39 15 H 1S 0.07723 -0.21251 0.18332 0.17991 -0.11042 40 16 H 1S 0.18707 -0.16666 0.10444 -0.19921 -0.19279 11 12 13 14 15 O O O O O Eigenvalues -- -0.52464 -0.52044 -0.50348 -0.48941 -0.48379 1 1 C 1S -0.02975 -0.05119 0.06333 -0.00009 -0.01584 2 1PX -0.30926 -0.28029 -0.13686 0.00479 0.01293 3 1PY 0.02579 0.07377 0.01565 -0.00719 0.39491 4 1PZ 0.00813 0.00402 0.02102 0.35573 0.00791 5 2 C 1S -0.06603 0.02585 -0.07048 0.00306 -0.07027 6 1PX 0.03297 0.20796 0.10484 0.00382 -0.19901 7 1PY 0.45446 0.05469 -0.10645 -0.01218 -0.16516 8 1PZ 0.01475 0.00305 0.01778 0.36371 -0.00412 9 3 C 1S 0.06602 0.02588 0.07048 -0.00346 -0.07024 10 1PX -0.03306 0.20796 -0.10483 -0.00482 -0.19902 11 1PY 0.45445 -0.05453 -0.10645 -0.01125 0.16523 12 1PZ 0.01497 -0.00343 0.01766 0.36372 0.00190 13 4 C 1S 0.02976 -0.05117 -0.06333 -0.00006 -0.01585 14 1PX 0.30936 -0.28018 0.13687 -0.00480 0.01301 15 1PY 0.02584 -0.07377 0.01564 -0.00993 -0.39485 16 1PZ 0.00804 -0.00413 0.02090 0.35567 -0.01031 17 5 H 1S 0.19269 0.18437 0.13433 -0.00140 0.12232 18 6 H 1S 0.29593 0.06034 -0.10503 -0.00210 -0.16450 19 7 H 1S -0.29594 0.06025 0.10502 0.00106 -0.16451 20 8 H 1S -0.19276 0.18431 -0.13433 0.00237 0.12228 21 9 C 1S 0.04412 0.05556 0.00942 -0.00611 0.06536 22 1PX -0.17421 -0.31496 0.15042 -0.01032 0.01680 23 1PY 0.01938 0.23699 0.04274 -0.00064 0.17616 24 1PZ 0.00200 -0.00786 0.03410 0.41028 0.00169 25 10 C 1S -0.04415 0.05555 -0.00942 0.00651 0.06533 26 1PX 0.17432 -0.31489 -0.15042 0.01009 0.01672 27 1PY 0.01944 -0.23699 0.04274 -0.00192 -0.17614 28 1PZ 0.00196 0.00740 0.03419 0.41030 -0.00422 29 11 C 1S 0.02304 -0.02334 0.03926 -0.00465 0.02876 30 1PX 0.14690 0.33681 0.17404 -0.02746 -0.13758 31 1PY -0.02947 -0.12045 0.45527 -0.03444 -0.29321 32 1PZ 0.00828 0.00998 0.02335 0.26354 -0.00124 33 12 H 1S 0.02593 0.08312 -0.30676 0.02361 0.23283 34 13 H 1S 0.09669 0.18685 0.24591 -0.02418 -0.18448 35 14 C 1S -0.02304 -0.02335 -0.03926 0.00478 0.02874 36 1PX -0.14700 0.33671 -0.17407 0.02684 -0.13774 37 1PY -0.02954 0.12050 0.45521 -0.03273 0.29342 38 1PZ 0.00819 -0.01005 0.02366 0.26357 -0.00023 39 15 H 1S -0.09675 0.18678 -0.24589 0.02321 -0.18461 40 16 H 1S -0.02596 0.08314 0.30672 -0.02216 0.23298 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42339 -0.39631 -0.39485 -0.31572 1 1 C 1S 0.02575 0.01983 -0.00076 0.00030 -0.00019 2 1PX -0.29255 0.06106 -0.00010 0.00066 0.00107 3 1PY -0.00780 -0.28073 -0.01131 0.00455 -0.00845 4 1PZ -0.01252 0.00240 0.44371 0.26256 0.32260 5 2 C 1S 0.02333 -0.02988 0.00201 0.00159 -0.00064 6 1PX 0.34195 -0.11516 0.00611 0.00887 0.00207 7 1PY -0.04945 0.29036 -0.00605 -0.02325 -0.00653 8 1PZ -0.01608 0.02477 0.22407 0.42986 0.36645 9 3 C 1S -0.02332 -0.02988 -0.00206 0.00154 -0.00061 10 1PX -0.34193 -0.11515 -0.00627 0.00858 0.00202 11 1PY -0.04950 -0.29037 -0.00646 0.02347 0.00669 12 1PZ -0.01587 -0.02497 0.22647 -0.42861 -0.36644 13 4 C 1S -0.02575 0.01982 0.00083 0.00035 -0.00020 14 1PX 0.29254 0.06103 0.00039 0.00066 0.00088 15 1PY -0.00774 0.28074 -0.01118 -0.00460 0.00850 16 1PZ -0.01260 -0.00263 0.44517 -0.26008 -0.32259 17 5 H 1S 0.23258 -0.14918 0.00142 0.00567 0.00034 18 6 H 1S -0.02498 0.24112 0.00074 -0.01125 0.00148 19 7 H 1S 0.02501 0.24114 -0.00053 -0.01135 0.00149 20 8 H 1S -0.23259 -0.14917 -0.00158 0.00562 0.00039 21 9 C 1S -0.06383 0.02315 -0.00016 -0.00137 -0.00100 22 1PX 0.29205 0.12221 0.01257 0.00344 -0.00406 23 1PY 0.01294 0.37137 -0.00065 -0.01697 -0.00144 24 1PZ -0.00093 -0.01295 -0.35911 -0.35044 0.23233 25 10 C 1S 0.06383 0.02316 0.00023 -0.00140 -0.00104 26 1PX -0.29206 0.12224 -0.01239 0.00324 -0.00399 27 1PY 0.01292 -0.37136 -0.00105 0.01691 0.00152 28 1PZ -0.00117 0.01332 -0.36109 0.34837 -0.23230 29 11 C 1S 0.03703 -0.02479 0.00190 0.00115 0.00195 30 1PX -0.30433 -0.02250 0.00908 0.00848 -0.01460 31 1PY -0.06897 -0.20319 0.00317 0.00353 0.00341 32 1PZ -0.01591 -0.01265 -0.34768 -0.35338 0.45532 33 12 H 1S 0.07513 0.16752 -0.00233 -0.00405 -0.00101 34 13 H 1S -0.21084 -0.11569 0.00111 0.00219 -0.00021 35 14 C 1S -0.03703 -0.02478 -0.00193 0.00112 0.00191 36 1PX 0.30434 -0.02251 -0.00911 0.00854 -0.01453 37 1PY -0.06897 0.20318 0.00360 -0.00383 -0.00313 38 1PZ -0.01606 0.01318 -0.34968 0.35138 -0.45530 39 15 H 1S 0.21086 -0.11570 -0.00124 0.00232 -0.00021 40 16 H 1S -0.07514 0.16752 0.00254 -0.00415 -0.00099 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04200 0.04229 0.09824 0.14376 1 1 C 1S -0.00048 -0.00054 0.00104 0.00221 -0.08025 2 1PX 0.00138 -0.00271 -0.00160 0.00537 0.02048 3 1PY -0.00843 0.00459 0.01167 -0.00632 0.29187 4 1PZ 0.33203 -0.25847 -0.46232 0.33406 0.00518 5 2 C 1S 0.00158 0.00232 0.00185 0.00197 -0.06725 6 1PX -0.00118 0.00663 0.00383 0.00434 -0.08131 7 1PY 0.00744 -0.01186 -0.00701 0.00721 0.18319 8 1PZ -0.36684 0.42792 0.24448 -0.34500 0.00886 9 3 C 1S -0.00155 -0.00229 0.00187 0.00191 0.06735 10 1PX 0.00111 -0.00642 0.00388 0.00437 0.08152 11 1PY 0.00762 -0.01191 0.00731 -0.00743 0.18328 12 1PZ -0.36683 0.42369 -0.25176 0.34497 0.00907 13 4 C 1S 0.00050 0.00060 0.00109 0.00216 0.08024 14 1PX -0.00122 0.00261 -0.00142 0.00526 -0.02043 15 1PY -0.00851 0.00443 -0.01177 0.00618 0.29186 16 1PZ 0.33203 -0.25053 0.46667 -0.33406 0.00508 17 5 H 1S -0.00005 0.00171 -0.00057 0.00170 -0.07610 18 6 H 1S 0.00046 0.00164 -0.00253 -0.00280 -0.19874 19 7 H 1S -0.00048 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39 15 H 1S 0.00028 -0.00153 -0.00033 -0.00045 0.09179 40 16 H 1S -0.00034 0.00131 0.00032 0.00089 -0.15357 26 27 28 29 30 V V V V V Eigenvalues -- 0.14648 0.15763 0.17105 0.19249 0.20048 1 1 C 1S -0.00987 0.18158 -0.15349 0.17683 -0.34045 2 1PX 0.12794 0.03526 0.12027 0.35745 -0.15513 3 1PY 0.01620 -0.36596 0.37398 0.11159 -0.03236 4 1PZ -0.00331 -0.00913 0.00871 -0.00164 0.00014 5 2 C 1S 0.17189 0.11842 0.15496 -0.27723 0.21069 6 1PX 0.39287 0.16412 0.36042 0.15766 -0.21178 7 1PY -0.15107 -0.12342 -0.02837 0.28518 -0.10599 8 1PZ -0.00274 -0.00314 -0.00468 0.00803 -0.00157 9 3 C 1S 0.17186 -0.11845 -0.15498 -0.27721 -0.20939 10 1PX 0.39282 -0.16413 -0.36041 0.15773 0.21139 11 1PY 0.15097 -0.12346 -0.02839 -0.28516 -0.10653 12 1PZ 0.00269 -0.00322 -0.00458 -0.00822 -0.00173 13 4 C 1S -0.00994 -0.18156 0.15351 0.17685 0.34122 14 1PX 0.12795 -0.03524 -0.12027 0.35751 0.15334 15 1PY -0.01638 -0.36597 0.37396 -0.11155 -0.03275 16 1PZ 0.00323 -0.00907 0.00880 0.00149 0.00004 17 5 H 1S 0.16751 0.07642 0.07818 0.13034 0.15701 18 6 H 1S 0.00569 0.03579 -0.13250 -0.06851 -0.06731 19 7 H 1S 0.00558 -0.03581 0.13250 -0.06851 0.06576 20 8 H 1S 0.16748 -0.07644 -0.07819 0.13039 -0.15931 21 9 C 1S -0.15676 0.38182 0.19691 0.19098 0.22606 22 1PX 0.40128 -0.17093 -0.25990 0.01457 0.23299 23 1PY 0.11699 0.27464 -0.14146 -0.12306 -0.07209 24 1PZ 0.01840 -0.00274 -0.00355 0.00508 0.00577 25 10 C 1S -0.15671 -0.38177 -0.19685 0.19092 -0.22473 26 1PX 0.40135 0.17092 0.25995 0.01437 -0.23156 27 1PY -0.11722 0.27468 -0.14141 0.12300 -0.07120 28 1PZ -0.01832 -0.00286 -0.00353 -0.00500 0.00552 29 11 C 1S -0.05393 -0.06415 -0.03830 -0.12418 -0.16887 30 1PX 0.15177 0.03529 -0.01826 0.07703 0.26203 31 1PY -0.01332 0.01913 -0.05300 -0.17289 -0.14137 32 1PZ 0.00009 -0.00023 -0.00168 0.00085 0.00790 33 12 H 1S 0.05623 0.11027 -0.04011 -0.09026 -0.00868 34 13 H 1S -0.13973 0.01123 0.10523 0.11177 -0.05414 35 14 C 1S -0.05393 0.06413 0.03826 -0.12410 0.16809 36 1PX 0.15176 -0.03526 0.01831 0.07687 -0.26019 37 1PY 0.01327 0.01916 -0.05296 0.17282 -0.14034 38 1PZ -0.00011 -0.00010 -0.00172 -0.00074 0.00779 39 15 H 1S -0.13979 -0.01121 -0.10523 0.11182 0.05359 40 16 H 1S 0.05632 -0.11029 0.04011 -0.09027 0.00835 31 32 33 34 35 V V V V V Eigenvalues -- 0.20138 0.21487 0.21791 0.22061 0.22226 1 1 C 1S -0.12997 0.30587 -0.08763 -0.07378 -0.08833 2 1PX 0.24391 -0.04447 -0.06993 -0.02743 0.25995 3 1PY -0.06909 0.11252 -0.03327 -0.06997 0.10056 4 1PZ -0.00290 0.00296 -0.00068 -0.00126 0.00119 5 2 C 1S -0.17938 -0.12864 -0.10057 0.24105 -0.24897 6 1PX 0.04012 0.18361 -0.09814 0.03161 0.07290 7 1PY -0.10649 0.07667 -0.31562 0.10245 -0.15757 8 1PZ -0.00468 0.00011 -0.00578 0.00188 -0.00428 9 3 C 1S -0.18092 0.12849 -0.10072 0.24117 0.24883 10 1PX 0.04157 -0.18381 -0.09798 0.03152 -0.07292 11 1PY 0.10575 0.07713 0.31568 -0.10257 -0.15741 12 1PZ 0.00476 0.00017 0.00593 -0.00193 -0.00433 13 4 C 1S -0.12757 -0.30605 -0.08746 -0.07382 0.08834 14 1PX 0.24497 0.04436 -0.06997 -0.02743 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0.14685 0.34637 -0.24117 35 14 C 1S 0.10929 0.09431 -0.07980 -0.02284 0.01504 36 1PX -0.26075 -0.27738 0.04340 -0.30760 -0.18282 37 1PY -0.15134 -0.15893 0.30989 0.23384 0.19486 38 1PZ 0.00565 0.00892 -0.00215 0.00808 0.00502 39 15 H 1S 0.08067 0.11782 0.14663 0.34645 0.24107 40 16 H 1S 0.05290 0.06945 -0.24721 -0.20151 -0.21099 36 37 38 39 40 V V V V V Eigenvalues -- 0.22523 0.22715 0.23029 0.23124 0.24282 1 1 C 1S -0.24850 0.05342 -0.06203 0.18595 -0.04209 2 1PX 0.08777 0.35040 0.11648 -0.01871 -0.11736 3 1PY -0.19806 -0.18117 0.07296 0.14340 0.00909 4 1PZ -0.00512 -0.00592 0.00105 0.00397 0.00062 5 2 C 1S 0.11321 -0.02094 -0.19942 -0.08201 0.10512 6 1PX -0.19676 0.04984 -0.01999 0.17303 -0.01011 7 1PY 0.09205 0.33552 -0.13817 0.00890 -0.08499 8 1PZ 0.00331 0.00727 -0.00244 -0.00239 -0.00130 9 3 C 1S 0.11316 0.02108 0.19949 -0.08193 -0.10511 10 1PX -0.19675 -0.04991 0.01979 0.17305 0.01007 11 1PY -0.09225 0.33539 -0.13814 -0.00910 -0.08497 12 1PZ -0.00328 0.00741 -0.00248 0.00236 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(all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 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 4.138166 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853876 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849251 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 0.849250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937893 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937893 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843602 13 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 C 0.000000 4.366017 0.000000 0.000000 15 H 0.000000 0.000000 0.841781 0.000000 16 H 0.000000 0.000000 0.000000 0.843598 Mulliken charges: 1 1 C -0.138164 2 C -0.169424 3 C -0.169426 4 C -0.138166 5 H 0.146124 6 H 0.150749 7 H 0.150750 8 H 0.146127 9 C 0.062107 10 C 0.062107 11 C -0.366005 12 H 0.156398 13 H 0.158218 14 C -0.366017 15 H 0.158219 16 H 0.156402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007960 2 C -0.018674 3 C -0.018677 4 C 0.007961 9 C 0.062107 10 C 0.062107 11 C -0.051388 14 C -0.051396 APT charges: 1 1 C -0.153184 2 C -0.193684 3 C -0.193682 4 C -0.153184 5 H 0.178346 6 H 0.172926 7 H 0.172924 8 H 0.178348 9 C 0.072178 10 C 0.072192 11 C -0.463314 12 H 0.221115 13 H 0.165590 14 C -0.463332 15 H 0.165591 16 H 0.221119 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025162 2 C -0.020757 3 C -0.020758 4 C 0.025164 9 C 0.072178 10 C 0.072192 11 C -0.076609 14 C -0.076622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2473 Y= 0.0000 Z= 0.0002 Tot= 0.2473 N-N= 1.866700567727D+02 E-N=-3.231369059825D+02 KE=-2.480836861976D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086361 -1.081357 2 O -1.009392 -1.000104 3 O -0.986895 -0.982688 4 O -0.899576 -0.888626 5 O -0.832914 -0.832192 6 O -0.764118 -0.752314 7 O -0.716609 -0.712498 8 O -0.625597 -0.604285 9 O -0.602180 -0.556539 10 O -0.589368 -0.589849 11 O -0.524638 -0.505938 12 O -0.520436 -0.476428 13 O -0.503479 -0.506286 14 O -0.489405 -0.472766 15 O -0.483791 -0.467998 16 O -0.445090 -0.422615 17 O -0.423394 -0.419277 18 O -0.396315 -0.399861 19 O -0.394854 -0.394955 20 O -0.315717 -0.337609 21 V -0.025007 -0.291007 22 V 0.041996 -0.252209 23 V 0.042287 -0.247891 24 V 0.098241 -0.215688 25 V 0.143763 -0.196653 26 V 0.146475 -0.192276 27 V 0.157631 -0.207665 28 V 0.171047 -0.177251 29 V 0.192489 -0.180373 30 V 0.200475 -0.188919 31 V 0.201378 -0.206600 32 V 0.214869 -0.188807 33 V 0.217908 -0.200737 34 V 0.220606 -0.217486 35 V 0.222259 -0.214190 36 V 0.225227 -0.215566 37 V 0.227148 -0.182197 38 V 0.230289 -0.198151 39 V 0.231238 -0.221568 40 V 0.242824 -0.220061 Total kinetic energy from orbitals=-2.480836861976D+01 Exact polarizability: 107.296 -0.001 101.868 -0.001 -0.653 13.092 Approx polarizability: 84.741 0.000 65.455 -0.002 -0.201 8.466 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1422 -2.7202 -1.5622 0.0324 0.1493 0.1767 Low frequencies --- 8.6347 194.4578 336.9477 Diagonal vibrational polarizability: 2.8036999 2.6632292 10.7979305 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 -- 8.4623 194.4578 336.9477 Red. masses -- 3.1295 3.1747 2.5166 Frc consts -- 0.0001 0.0707 0.1683 IR Inten -- 0.0003 0.8209 0.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.01 0.16 -0.02 0.00 0.01 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 -0.01 0.16 -0.02 0.00 -0.01 5 1 0.00 -0.01 0.24 0.00 -0.01 0.34 -0.03 -0.01 0.02 6 1 0.00 -0.01 0.35 0.00 0.01 -0.40 -0.02 0.03 0.00 7 1 0.00 0.01 -0.35 0.00 0.01 -0.40 -0.02 -0.03 0.00 8 1 0.00 0.01 -0.24 0.00 -0.01 0.34 -0.03 0.01 -0.02 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 -0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 11 6 -0.01 0.00 0.23 -0.01 0.00 0.13 0.09 0.23 0.00 12 1 -0.01 0.00 0.25 -0.01 0.00 0.22 0.36 0.24 0.00 13 1 -0.01 0.00 0.41 -0.01 0.00 0.28 -0.01 0.49 -0.01 14 6 -0.01 0.00 -0.23 0.01 0.00 0.13 0.09 -0.23 0.00 15 1 -0.01 0.00 -0.41 0.01 0.00 0.28 -0.01 -0.49 0.01 16 1 -0.01 0.00 -0.25 0.01 0.00 0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.3755 410.0761 419.9862 Red. masses -- 2.0939 2.2824 2.9255 Frc consts -- 0.1842 0.2261 0.3040 IR Inten -- 0.0010 9.0454 2.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.01 0.01 -0.04 0.00 0.12 0.01 2 6 0.00 0.00 -0.09 0.02 -0.01 0.11 0.07 -0.02 -0.02 3 6 0.00 0.00 0.09 -0.02 -0.01 0.11 -0.07 -0.02 -0.02 4 6 0.00 0.00 -0.17 -0.01 0.01 -0.04 0.00 0.12 0.01 5 1 0.00 -0.01 0.58 0.02 0.02 0.02 0.04 0.18 0.00 6 1 0.00 0.00 -0.10 0.04 -0.02 0.44 0.22 -0.02 -0.08 7 1 0.00 0.00 0.10 -0.04 -0.02 0.44 -0.22 -0.02 -0.08 8 1 0.00 0.01 -0.58 -0.02 0.02 0.02 -0.04 0.18 0.00 9 6 0.00 0.00 0.10 -0.01 -0.02 -0.20 0.02 -0.18 0.02 10 6 0.00 0.00 -0.10 0.01 -0.02 -0.20 -0.02 -0.18 0.02 11 6 0.00 0.00 -0.03 0.01 0.02 0.06 0.17 0.04 0.00 12 1 -0.01 0.00 0.13 0.05 0.02 0.47 0.47 0.05 -0.05 13 1 0.01 -0.01 -0.30 -0.01 0.07 -0.12 0.06 0.31 0.02 14 6 0.00 0.00 0.03 -0.01 0.02 0.06 -0.17 0.04 0.00 15 1 0.01 0.01 0.30 0.01 0.07 -0.13 -0.06 0.31 0.02 16 1 -0.01 0.00 -0.13 -0.05 0.02 0.47 -0.47 0.05 -0.05 7 8 9 A A A Frequencies -- 474.2383 553.8289 576.3125 Red. masses -- 4.6769 6.7697 1.0735 Frc consts -- 0.6197 1.2234 0.2101 IR Inten -- 0.5014 0.8570 12.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.18 -0.11 -0.01 0.05 0.35 0.00 0.00 0.00 0.02 3 6 -0.18 -0.11 -0.01 0.05 -0.35 0.00 0.00 0.00 0.02 4 6 -0.17 -0.12 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 5 1 0.24 0.04 -0.01 0.16 -0.20 0.02 0.00 0.00 0.11 6 1 0.08 -0.10 -0.06 0.04 0.33 -0.04 0.00 -0.01 0.25 7 1 -0.08 -0.10 -0.06 0.04 -0.33 0.04 0.00 -0.01 0.25 8 1 -0.24 0.04 -0.01 0.16 0.20 -0.02 0.00 0.00 0.11 9 6 -0.19 0.01 0.03 -0.16 -0.02 -0.01 0.00 0.00 -0.05 10 6 0.19 0.01 0.03 -0.16 0.02 0.01 0.00 0.00 -0.05 11 6 -0.11 0.17 -0.01 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 0.18 -0.08 -0.16 0.02 -0.05 0.01 0.00 -0.43 13 1 -0.20 0.40 0.01 -0.17 0.03 0.05 -0.01 0.00 0.48 14 6 0.11 0.17 -0.01 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 0.40 0.01 -0.17 -0.03 -0.04 0.01 0.00 0.48 16 1 -0.13 0.18 -0.08 -0.16 -0.02 0.05 -0.01 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9636 707.6475 805.3728 Red. masses -- 1.1209 2.6684 1.2710 Frc consts -- 0.2338 0.7873 0.4857 IR Inten -- 0.0137 0.0146 72.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 -0.07 -0.01 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.01 0.07 3 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 4 6 -0.01 0.00 -0.04 0.00 0.00 0.07 0.01 0.01 0.05 5 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.02 0.02 -0.59 6 1 0.00 0.00 -0.20 0.01 -0.01 0.48 0.00 0.00 -0.32 7 1 0.00 0.00 0.20 0.01 0.01 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.02 0.02 -0.59 9 6 0.00 0.00 -0.03 -0.01 0.00 0.26 0.00 0.00 -0.06 10 6 0.00 0.00 0.03 -0.01 0.00 -0.26 0.00 0.00 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 12 1 0.01 0.00 -0.45 0.01 0.00 -0.43 0.00 0.00 -0.06 13 1 -0.01 0.00 0.48 0.00 -0.01 0.08 -0.01 0.01 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 15 1 -0.01 0.00 -0.48 0.00 0.01 -0.08 0.01 0.01 0.16 16 1 0.01 0.00 0.45 0.01 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.7560 836.8553 895.7681 Red. masses -- 5.8188 3.4476 1.5246 Frc consts -- 2.2926 1.4225 0.7207 IR Inten -- 2.4312 0.7441 0.0097 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 0.22 0.02 0.12 -0.16 0.00 0.00 0.00 0.10 3 6 -0.07 0.22 0.02 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 0.33 -0.05 -0.11 0.14 0.11 0.00 0.00 0.01 -0.39 6 1 -0.09 0.21 -0.06 0.26 -0.15 -0.02 -0.01 0.01 -0.56 7 1 0.09 0.21 -0.06 0.26 0.15 0.02 -0.01 -0.01 0.56 8 1 -0.33 -0.05 -0.11 0.14 -0.11 0.00 0.00 -0.01 0.39 9 6 0.13 0.01 -0.02 -0.05 0.16 0.00 0.00 0.00 0.08 10 6 -0.13 0.01 -0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 11 6 0.15 -0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 -0.01 -0.49 0.13 -0.01 0.01 0.00 -0.06 13 1 0.21 -0.22 0.05 -0.03 -0.11 0.00 0.00 0.00 -0.10 14 6 -0.15 -0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.21 -0.22 0.05 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.01 -0.06 -0.01 -0.49 -0.13 0.01 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 951.6251 954.1156 958.9382 Red. masses -- 1.5680 1.5644 1.4499 Frc consts -- 0.8366 0.8391 0.7856 IR Inten -- 5.9669 2.6818 0.0414 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 0.01 0.08 0.16 0.03 0.00 0.02 -0.42 6 1 0.05 -0.07 0.00 0.11 -0.08 -0.03 0.01 -0.02 0.54 7 1 0.05 0.07 0.00 -0.11 -0.08 -0.03 -0.01 -0.02 0.54 8 1 0.08 -0.05 -0.01 -0.08 0.16 0.03 0.00 0.02 -0.42 9 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 10 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.43 -0.04 0.01 -0.43 0.04 -0.01 -0.02 0.00 -0.02 13 1 -0.27 0.45 -0.01 0.25 -0.42 0.01 0.01 -0.02 -0.10 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 0.01 -0.25 -0.42 0.01 -0.01 -0.02 -0.10 16 1 0.43 0.04 -0.01 0.43 0.04 -0.01 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7756 1029.1135 1036.7143 Red. masses -- 1.6672 1.3927 1.3614 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.0766 187.7799 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 -0.01 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.00 0.01 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 7 1 0.00 -0.01 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.01 -0.57 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 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.01 0.00 -0.49 -0.01 0.00 0.49 13 1 0.00 0.00 -0.07 0.02 0.00 -0.49 -0.01 0.00 0.49 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 0.02 0.00 0.49 0.01 0.00 0.49 16 1 0.00 0.00 0.05 0.01 0.00 0.49 0.01 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1087 1163.6265 1194.5478 Red. masses -- 1.8775 1.4185 1.0637 Frc consts -- 1.3363 1.1317 0.8943 IR Inten -- 3.3471 16.1192 3.3824 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 0.01 0.26 0.50 0.01 0.29 0.56 0.01 6 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.00 7 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 0.00 8 1 0.03 -0.34 -0.01 -0.26 0.50 0.01 0.29 -0.56 -0.01 9 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 10 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 13 1 -0.03 0.04 0.00 -0.04 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 0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.9423 1314.9729 1330.2002 Red. masses -- 1.3563 1.2496 1.1723 Frc consts -- 1.2847 1.2730 1.2221 IR Inten -- 0.0121 7.4089 33.1532 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 -0.01 -0.06 -0.04 0.00 6 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 7 1 0.67 0.04 0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.00 0.04 0.00 0.17 -0.33 -0.01 -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 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.14 0.02 -0.01 0.43 0.01 0.01 -0.44 -0.02 -0.01 13 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 -0.01 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 0.01 16 1 0.14 0.02 -0.01 -0.43 0.01 0.01 -0.44 0.02 0.01 28 29 30 A A A Frequencies -- 1354.6547 1378.1307 1415.1156 Red. masses -- 1.5173 1.7722 6.0201 Frc consts -- 1.6405 1.9831 7.1030 IR Inten -- 2.0672 4.0615 23.3314 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 -0.07 -0.01 0.00 -0.19 0.13 0.00 3 6 0.08 0.05 0.00 -0.07 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 0.01 0.12 0.12 0.00 0.24 0.36 0.01 6 1 0.20 0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 7 1 -0.20 0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 8 1 -0.15 0.32 0.01 0.12 -0.12 0.00 0.24 -0.36 -0.01 9 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 10 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 12 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 0.23 0.02 0.00 13 1 0.15 -0.41 0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 14 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 0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 -0.34 0.04 0.01 -0.34 0.04 0.01 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.4999 1748.5478 1748.8054 Red. masses -- 10.1086 9.5046 9.6922 Frc consts -- 17.5277 17.1213 17.4645 IR Inten -- 0.3126 0.9636 1.2723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 0.19 0.09 0.00 -0.20 -0.15 0.00 2 6 0.40 0.18 0.00 -0.18 -0.08 0.00 0.16 0.11 0.00 3 6 0.40 -0.18 0.00 0.24 -0.13 0.00 -0.02 -0.02 0.00 4 6 -0.31 0.30 0.01 -0.27 0.17 0.00 0.00 0.04 0.00 5 1 -0.22 -0.05 0.00 0.01 -0.18 0.00 -0.09 0.08 0.00 6 1 -0.04 0.17 0.01 0.01 -0.07 0.00 0.12 0.11 0.00 7 1 -0.04 -0.16 -0.01 0.08 -0.13 0.00 0.09 -0.02 0.00 8 1 -0.22 0.05 0.00 -0.07 -0.18 0.00 -0.06 0.07 0.00 9 6 -0.14 0.08 0.00 0.43 -0.29 0.01 0.21 -0.21 0.01 10 6 -0.14 -0.08 0.00 -0.15 -0.05 0.00 0.46 0.35 -0.01 11 6 0.07 -0.06 0.00 -0.38 0.23 -0.01 -0.18 0.12 -0.01 12 1 0.01 -0.06 0.00 0.02 0.23 0.00 -0.03 0.11 0.00 13 1 0.03 0.01 0.00 -0.22 -0.12 -0.01 -0.10 -0.05 0.00 14 6 0.07 0.06 0.00 0.14 0.07 0.00 -0.40 -0.26 0.01 15 1 0.03 -0.01 0.00 0.08 -0.05 0.00 -0.23 0.12 0.00 16 1 0.01 0.06 0.00 -0.04 0.08 0.00 -0.01 -0.24 0.00 34 35 36 A A A Frequencies -- 1765.8588 2727.1357 2727.1665 Red. masses -- 9.7993 1.0949 1.0949 Frc consts -- 18.0035 4.7976 4.7979 IR Inten -- 0.0329 40.0933 40.1958 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 -0.34 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.34 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.19 -0.01 -0.01 0.01 0.00 0.03 -0.02 0.00 6 1 0.11 -0.15 -0.01 0.00 -0.02 0.00 0.00 0.11 0.00 7 1 -0.10 -0.15 -0.01 0.00 -0.11 0.00 0.00 0.01 0.00 8 1 -0.03 -0.19 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 9 6 -0.30 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.19 -0.12 0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 12 1 -0.02 -0.12 0.00 -0.05 0.66 0.00 0.00 0.00 0.00 13 1 0.10 0.05 0.00 0.69 0.25 0.02 0.01 0.00 0.00 14 6 -0.19 -0.12 0.01 0.00 0.00 0.00 -0.05 0.07 0.00 15 1 -0.10 0.05 0.00 0.00 0.00 0.00 0.69 -0.25 -0.02 16 1 0.02 -0.13 0.00 0.00 0.01 0.00 -0.05 -0.66 0.00 37 38 39 A A A Frequencies -- 2744.9640 2748.5795 2755.5955 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8019 IR Inten -- 96.6880 39.1508 98.5835 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 0.39 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.25 -0.01 6 1 0.01 0.54 0.01 0.01 0.61 0.01 -0.01 -0.44 -0.01 7 1 -0.01 0.54 0.01 0.01 -0.60 -0.01 0.01 -0.44 -0.01 8 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.49 -0.25 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 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 -- 2764.4131 2782.0449 2788.8627 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8636 4.8081 4.8324 IR Inten -- 190.0536 238.8064 115.7587 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 -0.01 -0.03 0.02 0.00 -0.06 0.03 0.00 6 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 7 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 -0.07 0.00 8 1 0.54 0.27 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 13 1 0.07 0.03 0.00 -0.43 -0.19 -0.01 0.42 0.18 0.01 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 -0.01 0.42 -0.18 -0.01 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 560.92650 766.032031326.46519 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00017 Z 0.00000 -0.00017 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) 0.15441 0.11307 0.06530 Rotational constants (GHZ): 3.21743 2.35596 1.36056 Zero-point vibrational energy 325797.6 (Joules/Mol) 77.86749 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.18 279.78 484.79 555.91 590.01 (Kelvin) 604.27 682.32 796.84 829.18 856.02 1018.15 1158.75 1176.57 1204.05 1288.81 1369.17 1372.76 1379.70 1415.43 1480.66 1491.60 1581.37 1674.20 1718.69 1824.28 1891.95 1913.86 1949.04 1982.82 2036.03 2468.22 2515.77 2516.14 2540.67 3923.74 3923.78 3949.39 3954.59 3964.68 3977.37 4002.74 4012.55 Zero-point correction= 0.124090 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091113 Sum of electronic and zero-point Energies= 0.211381 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.178404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 86.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 18.723 Vibration 1 0.593 1.987 8.343 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.014 Vibration 5 0.774 1.448 0.926 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.307 0.726 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 0.123340D-41 -41.908895 -96.498798 Total V=0 0.147335D+16 15.168305 34.926313 Vib (Bot) 0.109380D-54 -54.961063 -126.552525 Vib (Bot) 1 0.244863D+02 1.388923 3.198114 Vib (Bot) 2 0.102754D+01 0.011797 0.027164 Vib (Bot) 3 0.552139D+00 -0.257951 -0.593955 Vib (Bot) 4 0.465856D+00 -0.331748 -0.763878 Vib (Bot) 5 0.431413D+00 -0.365107 -0.840690 Vib (Bot) 6 0.418088D+00 -0.378732 -0.872063 Vib (Bot) 7 0.354402D+00 -0.450504 -1.037325 Vib (Bot) 8 0.282317D+00 -0.549263 -1.264725 Vib (Bot) 9 0.265385D+00 -0.576124 -1.326575 Vib (Bot) 10 0.252272D+00 -0.598131 -1.377247 Vib (V=0) 0.130658D+03 2.116137 4.872586 Vib (V=0) 1 0.249914D+02 1.397791 3.218532 Vib (V=0) 2 0.164273D+01 0.215566 0.496359 Vib (V=0) 3 0.124489D+01 0.095130 0.219045 Vib (V=0) 4 0.118339D+01 0.073128 0.168383 Vib (V=0) 5 0.116039D+01 0.064605 0.148758 Vib (V=0) 6 0.115177D+01 0.061364 0.141296 Vib (V=0) 7 0.111286D+01 0.046442 0.106936 Vib (V=0) 8 0.107420D+01 0.031084 0.071574 Vib (V=0) 9 0.106606D+01 0.027783 0.063974 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 0.270253D+06 5.431771 12.507114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083942 -0.000019952 0.000000139 2 6 -0.000147538 -0.000040513 -0.000003184 3 6 -0.000088876 -0.000072140 -0.000000668 4 6 0.000017926 0.000064701 0.000002501 5 1 -0.000002042 0.000004805 -0.000017697 6 1 0.000017827 0.000019336 0.000006767 7 1 0.000030331 0.000002914 -0.000013439 8 1 0.000005814 -0.000005638 0.000020871 9 6 -0.000002553 0.000094065 -0.000003048 10 6 0.000019494 -0.000038384 -0.000004569 11 6 -0.000004471 -0.000033363 -0.000010051 12 1 -0.000008786 0.000018066 0.000008708 13 1 0.000008766 -0.000000105 0.000008047 14 6 0.000045648 0.000010048 0.000021146 15 1 0.000011398 0.000014899 -0.000017011 16 1 0.000013120 -0.000018741 0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147538 RMS 0.000037517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073090 RMS 0.000020108 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 --- 0.00004 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02311 0.02338 0.02894 Eigenvalues --- 0.03046 0.04437 0.04448 0.08569 0.08591 Eigenvalues --- 0.10410 0.10596 0.10774 0.10934 0.11208 Eigenvalues --- 0.11222 0.14610 0.14736 0.15347 0.16550 Eigenvalues --- 0.18508 0.26235 0.26377 0.26903 0.26948 Eigenvalues --- 0.27527 0.27965 0.28032 0.28090 0.37885 Eigenvalues --- 0.38730 0.39901 0.42607 0.66316 0.71770 Eigenvalues --- 0.75025 0.76611 Angle between quadratic step and forces= 87.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01697164 RMS(Int)= 0.00006644 Iteration 2 RMS(Cart)= 0.00011448 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00007 0.00000 -0.00016 -0.00015 2.54500 R2 2.75555 0.00002 0.00000 0.00002 0.00004 2.75559 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.05985 -0.00001 0.00000 0.00001 0.00001 2.05986 R5 2.78424 0.00005 0.00000 0.00012 0.00011 2.78435 R6 2.54512 -0.00005 0.00000 -0.00013 -0.00012 2.54500 R7 2.05987 -0.00001 0.00000 -0.00001 -0.00001 2.05986 R8 2.78426 0.00003 0.00000 0.00009 0.00009 2.78435 R9 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R10 2.81069 0.00006 0.00000 0.00019 0.00018 2.81087 R11 2.53903 -0.00002 0.00000 0.00000 0.00000 2.53902 R12 2.53891 0.00007 0.00000 0.00011 0.00011 2.53902 R13 2.03989 0.00002 0.00000 0.00007 0.00007 2.03996 R14 2.04077 0.00001 0.00000 0.00005 0.00005 2.04082 R15 2.04075 0.00002 0.00000 0.00007 0.00007 2.04082 R16 2.03989 0.00002 0.00000 0.00007 0.00007 2.03996 A1 2.10622 0.00001 0.00000 0.00001 -0.00001 2.10622 A2 2.12937 0.00000 0.00000 0.00005 0.00006 2.12943 A3 2.04760 -0.00001 0.00000 -0.00006 -0.00005 2.04754 A4 2.12038 0.00002 0.00000 0.00012 0.00013 2.12051 A5 2.13192 0.00002 0.00000 0.00028 0.00024 2.13216 A6 2.03089 -0.00003 0.00000 -0.00039 -0.00037 2.03051 A7 2.12035 0.00002 0.00000 0.00014 0.00015 2.12051 A8 2.13194 0.00001 0.00000 0.00026 0.00022 2.13216 A9 2.03089 -0.00003 0.00000 -0.00039 -0.00037 2.03051 A10 2.10622 0.00001 0.00000 0.00001 0.00000 2.10622 A11 2.04761 -0.00001 0.00000 -0.00007 -0.00006 2.04754 A12 2.12936 0.00000 0.00000 0.00006 0.00007 2.12942 A13 2.04459 -0.00002 0.00000 0.00017 0.00011 2.04471 A14 2.09627 0.00001 0.00000 -0.00016 -0.00013 2.09614 A15 2.14231 0.00000 0.00000 -0.00001 0.00002 2.14234 A16 2.04464 -0.00003 0.00000 0.00013 0.00007 2.04471 A17 2.09621 0.00003 0.00000 -0.00010 -0.00007 2.09614 A18 2.14233 0.00000 0.00000 -0.00002 0.00001 2.14233 A19 2.15339 0.00000 0.00000 0.00004 0.00004 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97113 0.00000 0.00000 -0.00003 -0.00003 1.97110 A22 2.15868 0.00000 0.00000 -0.00001 -0.00001 2.15867 A23 2.15340 0.00000 0.00000 0.00002 0.00002 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 3.14116 0.00000 0.00000 0.00011 0.00011 3.14127 D2 0.00263 0.00000 0.00000 -0.00149 -0.00149 0.00114 D3 0.00023 -0.00001 0.00000 -0.00039 -0.00039 -0.00016 D4 -3.13830 0.00000 0.00000 -0.00198 -0.00198 -3.14028 D5 0.01281 0.00001 0.00000 -0.00616 -0.00616 0.00665 D6 -3.12922 0.00001 0.00000 -0.00588 -0.00588 -3.13510 D7 -3.12941 0.00001 0.00000 -0.00569 -0.00569 -3.13510 D8 0.01174 0.00001 0.00000 -0.00541 -0.00541 0.00634 D9 -0.03196 0.00000 0.00000 0.01629 0.01629 -0.01567 D10 3.10587 0.00000 0.00000 0.01823 0.01823 3.12410 D11 3.11256 0.00000 0.00000 0.01477 0.01477 3.12732 D12 -0.03280 0.00000 0.00000 0.01671 0.01671 -0.01609 D13 -3.14153 -0.00001 0.00000 -0.00038 -0.00038 3.14127 D14 0.00051 -0.00001 0.00000 -0.00067 -0.00067 -0.00016 D15 0.00321 -0.00001 0.00000 -0.00207 -0.00207 0.00115 D16 -3.13792 -0.00001 0.00000 -0.00236 -0.00236 -3.14028 D17 -0.03251 0.00000 0.00000 0.01684 0.01684 -0.01567 D18 3.10487 0.00001 0.00000 0.01923 0.01924 3.12410 D19 3.11208 0.00000 0.00000 0.01524 0.01524 3.12732 D20 -0.03373 0.00001 0.00000 0.01763 0.01763 -0.01609 D21 0.04522 0.00000 0.00000 -0.02310 -0.02310 0.02212 D22 -3.09250 0.00000 0.00000 -0.02510 -0.02510 -3.11760 D23 -3.09204 0.00000 0.00000 -0.02556 -0.02556 -3.11760 D24 0.05343 0.00000 0.00000 -0.02756 -0.02756 0.02587 D25 0.00441 0.00000 0.00000 -0.00234 -0.00234 0.00207 D26 -3.13565 -0.00001 0.00000 -0.00327 -0.00327 -3.13892 D27 3.14154 0.00001 0.00000 0.00019 0.00019 -3.14145 D28 0.00149 0.00000 0.00000 -0.00074 -0.00074 0.00075 D29 -3.13541 -0.00002 0.00000 -0.00350 -0.00350 -3.13892 D30 0.00463 0.00000 0.00000 -0.00256 -0.00256 0.00207 D31 0.00220 -0.00001 0.00000 -0.00145 -0.00145 0.00075 D32 -3.14095 0.00000 0.00000 -0.00050 -0.00050 -3.14145 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.060116 0.001800 NO RMS Displacement 0.016972 0.001200 NO Predicted change in Energy=-2.168442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8|LLT15|18-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.9312150954,0.5110532233,0.064408056|C,-1.58541 05813,0.4949892738,0.014249057|C,-2.9973815634,2.9466573944,0.15163872 32|C,-3.6577723992,1.7728937557,0.1427611998|H,-3.5201278891,-0.404472 9642,0.0492185623|H,-1.028963672,-0.4404876581,-0.0440920129|H,-3.5271 140966,3.8975366274,0.2098866891|H,-4.7441154825,1.7216846548,0.192609 4313|C,-1.5275944884,3.0199172061,0.0797471984|C,-0.7851096361,1.73179 65069,0.0387084063|C,-0.9130152831,4.2143166037,0.0489303587|H,-1.4415 117977,5.1551017446,0.0781297304|H,0.1585720587,4.3351742974,-0.008878 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 20:16:32 2017.