Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5144. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\xlt150902redoxyle.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 3.15574 0.18136 -0.62534 C 2.45679 1.15462 -0.01048 C 1.22943 0.87452 0.75462 C 0.82658 -0.5502 0.89344 C 1.62576 -1.54769 0.16051 C 2.71969 -1.20795 -0.54801 H -0.39796 1.75089 1.83827 H 4.05985 0.39095 -1.19412 H 2.76847 2.19839 -0.0594 C 0.51888 1.88524 1.28218 C -0.2124 -0.94157 1.65009 H 1.2918 -2.58275 0.23214 H 3.3144 -1.94824 -1.08109 H -0.82302 -0.26508 2.23017 H 0.79744 2.92422 1.1808 H -0.51717 -1.97233 1.75807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,9) 1.0904 estimate D2E/DX2 ! ! R6 R(3,4) 1.4871 estimate D2E/DX2 ! ! R7 R(3,10) 1.3434 estimate D2E/DX2 ! ! R8 R(4,5) 1.4734 estimate D2E/DX2 ! ! R9 R(4,11) 1.3436 estimate D2E/DX2 ! ! R10 R(5,6) 1.3469 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,13) 1.089 estimate D2E/DX2 ! ! R13 R(7,10) 1.0807 estimate D2E/DX2 ! ! R14 R(10,15) 1.0804 estimate D2E/DX2 ! ! R15 R(11,14) 1.0803 estimate D2E/DX2 ! ! R16 R(11,16) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6049 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0373 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3577 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1467 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5282 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3239 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1514 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1038 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7421 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.0803 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7614 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1579 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.104 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3607 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5306 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.7368 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.2849 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.9781 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.867 estimate D2E/DX2 ! ! A20 A(3,10,15) 123.3849 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.7413 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.8548 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.5311 estimate D2E/DX2 ! ! A24 A(14,11,16) 112.6056 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3581 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9274 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.7072 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1379 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3079 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.8566 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.6298 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.2056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 3.5309 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -175.8808 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -176.8787 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 3.7096 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -4.9652 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.8022 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 174.4297 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.8029 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 178.8808 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -0.1015 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -0.4969 estimate D2E/DX2 ! ! D20 D(4,3,10,15) -179.4791 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 3.5981 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -177.1765 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -176.1757 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 3.0497 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -1.273 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 179.8621 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 178.4875 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -0.3774 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.4301 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.3975 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.6159 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.2118 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 3.155744 0.181359 -0.625339 2 6 0 2.456787 1.154621 -0.010481 3 6 0 1.229432 0.874522 0.754622 4 6 0 0.826577 -0.550198 0.893439 5 6 0 1.625764 -1.547686 0.160514 6 6 0 2.719686 -1.207953 -0.548013 7 1 0 -0.397962 1.750887 1.838274 8 1 0 4.059848 0.390949 -1.194117 9 1 0 2.768470 2.198386 -0.059398 10 6 0 0.518875 1.885240 1.282184 11 6 0 -0.212404 -0.941572 1.650090 12 1 0 1.291800 -2.582752 0.232140 13 1 0 3.314401 -1.948237 -1.081091 14 1 0 -0.823020 -0.265077 2.230168 15 1 0 0.797442 2.924223 1.180804 16 1 0 -0.517165 -1.972327 1.758065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468896 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525299 1.473384 0.000000 6 C 1.458189 2.437173 2.873050 2.468661 1.346883 7 H 4.600178 3.452973 2.142599 2.772580 4.217930 8 H 1.088504 2.134009 3.470257 3.962031 3.393832 9 H 2.130415 1.090406 2.187209 3.497651 3.922651 10 C 3.673545 2.441370 1.343415 2.485390 3.777344 11 C 4.216986 3.778373 2.485750 1.343568 2.442350 12 H 3.442364 3.922246 3.497087 2.187470 1.089965 13 H 2.183589 3.392556 3.960417 3.470238 2.133898 14 H 4.917702 4.218197 2.772811 2.142267 3.453273 15 H 4.043148 2.702606 2.137644 3.486406 4.661017 16 H 4.879471 4.663684 3.487413 2.139082 2.706406 6 7 8 9 10 6 C 0.000000 7 H 4.916180 0.000000 8 H 2.184027 5.560296 0.000000 9 H 3.441551 3.718562 2.494408 0.000000 10 C 4.214384 1.080684 4.572030 2.637912 0.000000 11 C 3.674203 2.705398 5.302571 4.654814 2.942956 12 H 2.130157 4.920913 4.305717 5.012467 4.654348 13 H 1.088980 5.998987 2.457693 4.305390 5.300526 14 H 4.599790 2.097228 5.999875 4.920321 2.706145 15 H 4.874291 1.799437 4.764559 2.439240 1.080446 16 H 4.047156 3.725985 5.937129 5.611900 4.022520 11 12 13 14 15 11 C 0.000000 12 H 2.639448 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080272 3.719704 5.560190 0.000000 15 H 4.022983 5.609913 5.932295 3.728096 0.000000 16 H 1.080275 2.444058 4.768887 1.797535 5.102707 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 1.849683 0.726010 0.032106 2 6 0 0.692077 1.414082 0.050461 3 6 0 -0.618913 0.744149 -0.001790 4 6 0 -0.621838 -0.742908 0.004826 5 6 0 0.687397 -1.416479 -0.050554 6 6 0 1.846495 -0.730698 -0.033502 7 1 0 -2.736784 1.045372 -0.122683 8 1 0 2.817464 1.223086 0.066083 9 1 0 0.676904 2.503339 0.098148 10 6 0 -1.745878 1.472692 -0.064560 11 6 0 -1.751783 -1.467496 0.062908 12 1 0 0.669979 -2.505471 -0.093185 13 1 0 2.813180 -1.231115 -0.064823 14 1 0 -2.740227 -1.036692 0.129036 15 1 0 -1.755446 2.553009 -0.078196 16 1 0 -1.768509 -2.547637 0.066253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155428 2.3560006 1.3615995 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.495393839587 1.371960255382 0.060671451164 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 1.307836818266 2.672228069718 0.095356633733 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 -1.169576951186 1.406236937674 -0.003382211017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.175104218402 -1.403892611624 0.009119711321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.298991568417 -2.676757079650 -0.095533623934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.489369655346 -1.380819561946 -0.063309185554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.171773148563 1.975466877041 -0.231838104400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.324236261320 2.311297698343 0.124878655623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.279164001637 4.730624968660 0.185473140806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.299230590337 2.782984333542 -0.122001476185 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 32 - 35 -3.310389397950 -2.773166176458 0.118879398096 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 36 - 36 1.266076254572 -4.734653277314 -0.176094677204 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 37 - 37 5.316140259242 -2.326470056212 -0.122497779946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.178278980131 -1.959064271955 0.243843278265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.317311621789 4.824488339251 -0.147769662776 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 -3.341997368732 -4.814335277646 0.125200963895 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 186.6629669038 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) = 0.873134294445E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 Alpha occ. eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 Alpha occ. eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48910 -0.48347 Alpha occ. eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 Alpha virt. eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 Alpha virt. eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 Alpha virt. eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 1 1 C 1S 0.33465 0.36960 -0.17355 0.28931 0.28368 2 1PX -0.11593 -0.02825 0.08419 -0.07161 0.19067 3 1PY -0.04652 -0.06053 -0.11971 0.18925 -0.12458 4 1PZ -0.00295 -0.00277 -0.00327 0.00825 -0.00458 5 2 C 1S 0.35065 0.13652 -0.37806 0.28235 -0.21201 6 1PX -0.00355 0.18017 0.03893 0.19285 0.15667 7 1PY -0.11804 -0.05538 0.00077 -0.01436 0.01177 8 1PZ -0.00566 0.00032 0.00336 0.00403 0.00071 9 3 C 1S 0.39219 -0.30203 -0.30375 -0.14489 -0.16487 10 1PX 0.05161 0.18240 -0.00334 0.16441 -0.24554 11 1PY -0.04434 0.01622 -0.20427 -0.09632 0.07063 12 1PZ 0.00019 0.00532 0.00213 0.01168 -0.00933 13 4 C 1S 0.39158 -0.30161 0.30481 0.14478 -0.16545 14 1PX 0.05179 0.18215 0.00261 -0.16574 -0.24521 15 1PY 0.04458 -0.01718 -0.20380 -0.09590 -0.06937 16 1PZ -0.00071 -0.00488 0.00155 0.01134 0.00911 17 5 C 1S 0.35004 0.13659 0.37854 -0.28320 -0.21092 18 1PX -0.00311 0.17994 -0.03897 -0.19248 0.15745 19 1PY 0.11804 0.05477 0.00113 -0.01386 -0.01221 20 1PZ 0.00587 -0.00037 0.00368 0.00395 -0.00124 21 6 C 1S 0.33454 0.36944 0.17373 -0.28851 0.28476 22 1PX -0.11556 -0.02787 -0.08472 0.07268 0.19095 23 1PY 0.04697 0.06066 -0.11967 0.18966 0.12312 24 1PZ 0.00325 0.00302 -0.00306 0.00798 0.00450 25 7 H 1S 0.06768 -0.14895 -0.09065 -0.13835 0.19982 26 8 H 1S 0.09881 0.14326 -0.06990 0.14234 0.19309 27 9 H 1S 0.10977 0.03156 -0.17472 0.11611 -0.08753 28 10 C 1S 0.18903 -0.33467 -0.30651 -0.34850 0.29693 29 1PX 0.08809 -0.06625 -0.11051 -0.03695 -0.10899 30 1PY -0.06207 0.08593 0.00864 0.00942 0.01008 31 1PZ 0.00436 -0.00482 -0.00497 -0.00027 -0.00479 32 11 C 1S 0.18845 -0.33417 0.30700 0.34988 0.29585 33 1PX 0.08802 -0.06631 0.11056 0.03660 -0.10934 34 1PY 0.06174 -0.08566 0.00858 0.00940 -0.00981 35 1PZ -0.00408 0.00431 -0.00472 -0.00003 0.00494 36 12 H 1S 0.10955 0.03176 0.17488 -0.11661 -0.08704 37 13 H 1S 0.09874 0.14318 0.06993 -0.14184 0.19368 38 14 H 1S 0.06758 -0.14891 0.09104 0.13933 0.19950 39 15 H 1S 0.06286 -0.11394 -0.13931 -0.15492 0.14391 40 16 H 1S 0.06251 -0.11371 0.13925 0.15552 0.14367 6 7 8 9 10 O O O O O Eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 1 1 C 1S -0.09146 0.23909 0.02931 -0.02919 -0.18593 2 1PX -0.10723 0.08603 0.35316 -0.11457 -0.14463 3 1PY 0.20435 0.14467 0.14070 0.30576 -0.08055 4 1PZ 0.00751 0.00800 0.00830 0.01512 -0.00193 5 2 C 1S 0.27506 -0.14195 0.00947 0.07109 0.17433 6 1PX 0.03747 0.28525 -0.06499 0.28531 -0.02405 7 1PY 0.20827 -0.01789 0.28388 0.09609 0.21916 8 1PZ 0.00664 0.00189 0.01055 0.01367 0.01630 9 3 C 1S -0.22514 -0.19695 0.09958 -0.02524 -0.21218 10 1PX 0.03568 -0.16348 -0.13731 -0.17076 0.14745 11 1PY 0.30882 -0.11115 0.08403 -0.25991 -0.08066 12 1PZ 0.00031 -0.01492 0.00041 -0.00030 0.01959 13 4 C 1S -0.22548 0.19665 0.09909 -0.02642 0.21190 14 1PX 0.03411 0.16250 -0.13819 -0.16930 -0.14927 15 1PY -0.30867 -0.11253 -0.08321 0.26106 -0.08021 16 1PZ -0.00078 -0.01498 -0.00003 0.00233 0.01937 17 5 C 1S 0.27486 0.14263 0.00931 0.07127 -0.17418 18 1PX 0.03764 -0.28505 -0.06468 0.28529 0.02602 19 1PY -0.20834 -0.01852 -0.28387 -0.09724 0.21863 20 1PZ -0.00636 0.00253 -0.00952 -0.01314 0.01552 21 6 C 1S -0.09097 -0.23913 0.02935 -0.02969 0.18606 22 1PX -0.10771 -0.08509 0.35255 -0.11590 0.14347 23 1PY -0.20431 0.14382 -0.14218 -0.30517 -0.08167 24 1PZ -0.00738 0.00786 -0.00754 -0.01442 -0.00189 25 7 H 1S 0.07728 0.21303 -0.18260 0.17993 0.11155 26 8 H 1S -0.04346 0.19656 0.26425 0.00864 -0.20817 27 9 H 1S 0.25030 -0.07800 0.18755 0.08810 0.24444 28 10 C 1S 0.17126 0.25620 -0.08990 -0.03187 0.03285 29 1PX -0.05768 -0.21566 0.25831 -0.18728 -0.26346 30 1PY 0.17944 0.06788 -0.09732 -0.28917 0.24838 31 1PZ -0.00444 -0.01625 0.01807 -0.00406 -0.01154 32 11 C 1S 0.17217 -0.25560 -0.08892 -0.03183 -0.03275 33 1PX -0.05911 0.21625 0.25797 -0.18694 0.26484 34 1PY -0.17924 0.06712 0.09650 0.28862 0.24877 35 1PZ 0.00374 -0.01590 -0.01733 0.00708 -0.00984 36 12 H 1S 0.25023 0.07910 0.18754 0.08862 -0.24404 37 13 H 1S -0.04305 -0.19595 0.26428 0.00808 0.20783 38 14 H 1S 0.07806 -0.21296 -0.18170 0.18017 -0.11129 39 15 H 1S 0.18677 0.16650 -0.10600 -0.19830 0.19182 40 16 H 1S 0.18720 -0.16649 -0.10593 -0.19716 -0.19291 11 12 13 14 15 O O O O O Eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48910 -0.48347 1 1 C 1S -0.03059 0.05061 0.06360 -0.00046 0.01573 2 1PX 0.31461 -0.27411 0.13561 -0.01263 0.01351 3 1PY 0.02761 -0.07336 0.01381 -0.03167 -0.39390 4 1PZ 0.01429 -0.00947 0.04252 0.35284 -0.03162 5 2 C 1S -0.06563 -0.02717 -0.07026 0.00934 0.06965 6 1PX -0.03618 0.20673 -0.10537 -0.01133 -0.19775 7 1PY 0.45427 -0.04580 -0.10908 -0.01390 0.16838 8 1PZ 0.02767 -0.00778 0.03652 0.36137 -0.00803 9 3 C 1S -0.04322 -0.05656 -0.00878 0.00854 -0.06562 10 1PX -0.16798 -0.31744 0.14853 -0.02371 0.01678 11 1PY 0.01458 0.23907 0.04264 0.00534 0.17332 12 1PZ 0.00368 -0.01640 0.06844 0.40534 -0.00909 13 4 C 1S 0.04562 -0.05513 0.00846 -0.01331 -0.06465 14 1PX 0.18052 -0.31066 -0.14907 0.02159 0.01612 15 1PY 0.02399 -0.23712 0.04254 -0.01208 -0.17293 16 1PZ 0.00268 0.01079 0.07043 0.40452 -0.01930 17 5 C 1S 0.06616 -0.02414 0.06998 -0.00543 0.07076 18 1PX 0.03011 0.20754 0.10595 -0.00065 -0.19871 19 1PY 0.45350 0.06318 -0.10868 -0.02390 -0.16390 20 1PZ 0.02601 0.00357 0.03767 0.36071 -0.01829 21 6 C 1S 0.02879 0.05172 -0.06346 0.00204 0.01586 22 1PX -0.30361 -0.28601 -0.13684 0.00978 0.01231 23 1PY 0.02326 0.07565 0.01468 -0.00113 0.39530 24 1PZ 0.01339 0.00536 0.04288 0.35408 0.00381 25 7 H 1S -0.09362 -0.18855 -0.24245 0.05173 0.18295 26 8 H 1S 0.19671 -0.18068 0.13380 -0.01161 -0.12172 27 9 H 1S 0.29654 -0.05464 -0.10604 0.00477 0.16631 28 10 C 1S -0.02299 0.02280 -0.03790 0.00985 -0.02887 29 1PX 0.13981 0.33909 0.17036 -0.05552 -0.13761 30 1PY -0.02580 -0.12279 0.45111 -0.07776 -0.29032 31 1PZ 0.01587 0.02033 0.04581 0.25921 -0.00985 32 11 C 1S 0.02213 0.02397 0.03793 -0.01129 -0.02807 33 1PX -0.15238 0.33281 -0.16779 0.04971 -0.14120 34 1PY -0.03172 0.11918 0.45223 -0.05811 0.29534 35 1PZ 0.01638 -0.02197 0.05174 0.25789 -0.00444 36 12 H 1S -0.29537 -0.06587 0.10559 0.00599 0.16461 37 13 H 1S -0.18862 -0.18839 -0.13466 0.00029 -0.12320 38 14 H 1S 0.09990 -0.18434 0.24253 -0.04052 0.18697 39 15 H 1S -0.02296 -0.08453 0.30441 -0.05457 -0.23086 40 16 H 1S 0.02769 -0.08286 -0.30479 0.03720 -0.23376 16 17 18 19 20 O O O O O Eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 1 1 C 1S -0.02581 0.02002 -0.00187 0.00056 -0.00045 2 1PX -0.29288 -0.06072 0.00047 -0.00202 -0.00187 3 1PY 0.00681 -0.27940 -0.02132 0.00742 -0.01676 4 1PZ 0.01994 0.00522 0.44326 0.26172 0.32231 5 2 C 1S -0.02318 -0.03004 0.00380 0.00320 -0.00110 6 1PX 0.34206 0.11424 -0.01125 -0.01528 -0.00310 7 1PY 0.04933 0.28752 -0.01196 -0.04381 -0.01232 8 1PZ 0.02578 0.04681 0.22400 0.42712 0.36632 9 3 C 1S -0.06387 0.02337 -0.00027 -0.00290 -0.00148 10 1PX -0.29211 -0.12268 0.02311 -0.00674 0.00719 11 1PY -0.01405 -0.37023 0.00008 0.03136 0.00207 12 1PZ -0.00076 0.02377 -0.36051 0.34804 -0.23224 13 4 C 1S 0.06417 0.02301 -0.00120 -0.00283 -0.00170 14 1PX 0.29145 -0.12334 -0.02245 -0.00526 0.00712 15 1PY -0.01207 0.37076 -0.00227 -0.03037 -0.00347 16 1PZ 0.00223 -0.02453 -0.35947 -0.34916 0.23240 17 5 C 1S 0.02284 -0.02995 -0.00343 0.00451 -0.00103 18 1PX -0.34097 0.11588 0.01004 -0.01877 -0.00326 19 1PY 0.04789 -0.28809 -0.01029 0.04245 0.01134 20 1PZ 0.02917 -0.04428 0.22491 -0.42697 -0.36658 21 6 C 1S 0.02580 0.01988 0.00128 0.00048 -0.00018 22 1PX 0.29276 -0.06198 -0.00044 0.00046 -0.00171 23 1PY 0.00735 0.27947 -0.02135 -0.00762 0.01628 24 1PZ 0.02195 -0.00280 0.44366 -0.26094 -0.32246 25 7 H 1S -0.21095 -0.11609 -0.00249 0.00342 -0.00021 26 8 H 1S -0.23306 -0.14769 0.00286 0.00965 0.00047 27 9 H 1S 0.02574 0.23981 0.00091 -0.02094 0.00302 28 10 C 1S 0.03745 -0.02488 -0.00483 0.00327 0.00237 29 1PX 0.30270 0.02260 0.01979 -0.01684 0.02939 30 1PY 0.06941 0.20444 0.00463 -0.00463 -0.00789 31 1PZ 0.02947 0.02242 -0.34930 0.35126 -0.45406 32 11 C 1S -0.03785 -0.02453 0.00514 0.00328 0.00176 33 1PX -0.30206 0.02328 -0.02096 -0.02025 0.03056 34 1PY 0.06896 -0.20453 0.01058 0.01027 0.00274 35 1PZ 0.03372 -0.02766 -0.34807 -0.35173 0.45450 36 12 H 1S -0.02409 0.23979 -0.00161 -0.02048 0.00266 37 13 H 1S 0.23232 -0.14952 -0.00234 0.01126 0.00033 38 14 H 1S 0.21007 -0.11731 0.00388 0.00574 -0.00040 39 15 H 1S 0.07615 0.16835 0.00417 -0.00697 -0.00162 40 16 H 1S -0.07470 0.16859 -0.00636 -0.00886 -0.00122 21 22 23 24 25 V V V V V Eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 1 1 C 1S -0.00102 -0.00117 0.00249 -0.00376 -0.08061 2 1PX -0.00228 0.00521 0.00257 0.01004 -0.02100 3 1PY -0.01672 0.00932 0.02237 0.01171 0.29232 4 1PZ 0.33190 -0.26248 -0.45910 -0.33414 0.01000 5 2 C 1S 0.00290 0.00468 0.00317 -0.00312 -0.06622 6 1PX 0.00162 -0.01202 -0.00671 0.00782 0.07868 7 1PY 0.01436 -0.02281 -0.01293 -0.01417 0.18198 8 1PZ -0.36712 0.42935 0.24003 0.34479 0.01686 9 3 C 1S -0.00211 0.00028 0.00008 -0.00275 -0.11666 10 1PX 0.01161 0.01405 -0.01950 0.03153 0.11484 11 1PY 0.00030 -0.00928 0.00305 -0.00108 0.49508 12 1PZ -0.24591 -0.36748 0.36127 -0.44279 -0.00333 13 4 C 1S 0.00218 -0.00042 -0.00188 -0.00082 0.11405 14 1PX -0.01191 -0.01401 -0.01931 0.03102 -0.12062 15 1PY 0.00230 -0.00817 -0.00319 0.00134 0.49755 16 1PZ -0.24594 -0.38034 -0.34782 0.44292 -0.00262 17 5 C 1S -0.00264 -0.00574 0.00416 -0.00257 0.06921 18 1PX -0.00173 0.01322 -0.00777 0.00759 -0.08579 19 1PY 0.01310 -0.02151 0.01337 0.01296 0.18435 20 1PZ -0.36699 0.42032 -0.25546 -0.34496 0.01633 21 6 C 1S 0.00072 0.00133 0.00181 -0.00455 0.08075 22 1PX 0.00210 -0.00478 0.00239 0.00965 0.01925 23 1PY -0.01597 0.00807 -0.02228 -0.01203 0.29186 24 1PZ 0.33202 -0.24565 0.46838 0.33417 0.00995 25 7 H 1S -0.00014 -0.00363 -0.00004 -0.00003 0.09127 26 8 H 1S 0.00007 0.00317 -0.00140 -0.00320 -0.07469 27 9 H 1S 0.00125 0.00302 -0.00474 0.00521 -0.19879 28 10 C 1S -0.00113 0.00136 -0.00232 0.00948 -0.01562 29 1PX -0.02981 -0.01980 0.01568 -0.00530 -0.01539 30 1PY 0.00484 0.00299 -0.00112 -0.00321 0.10514 31 1PZ 0.43949 0.33133 -0.31640 0.26761 0.00169 32 11 C 1S 0.00067 -0.00130 -0.00225 0.00906 0.01449 33 1PX 0.03061 0.02154 0.01609 -0.00681 0.01303 34 1PY 0.00038 -0.00024 -0.00184 0.00577 0.10452 35 1PZ 0.43925 0.34237 0.30416 -0.26757 0.00440 36 12 H 1S -0.00110 -0.00231 -0.00512 0.00444 0.19839 37 13 H 1S -0.00002 -0.00352 -0.00074 -0.00277 0.07791 38 14 H 1S 0.00054 0.00422 0.00053 -0.00095 -0.09391 39 15 H 1S -0.00124 0.00169 0.00158 -0.00278 -0.15347 40 16 H 1S 0.00106 -0.00224 0.00076 -0.00157 0.15437 26 27 28 29 30 V V V V V Eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 1 1 C 1S 0.00935 0.18151 -0.15287 -0.17605 0.34296 2 1PX 0.12761 -0.03504 -0.12043 0.35761 -0.15291 3 1PY -0.01347 -0.36553 0.37395 -0.11063 0.03421 4 1PZ 0.00600 -0.01742 0.01671 0.00261 0.00026 5 2 C 1S -0.17249 0.11819 0.15448 0.27752 -0.20981 6 1PX 0.39375 -0.16271 -0.36083 0.15716 -0.21208 7 1PY 0.15296 -0.12280 -0.02699 -0.28348 0.10750 8 1PZ 0.00520 -0.00607 -0.00844 -0.01572 0.00366 9 3 C 1S 0.15683 -0.38131 -0.19739 -0.18972 0.22646 10 1PX 0.40142 -0.16958 -0.25997 0.01330 -0.23275 11 1PY 0.12110 0.27662 -0.13920 -0.12232 0.07303 12 1PZ 0.03441 -0.00423 -0.00644 0.00980 -0.01141 13 4 C 1S 0.15795 0.38199 0.19810 -0.19013 -0.22285 14 1PX 0.39853 0.17075 0.25954 0.01466 0.22936 15 1PY -0.11386 0.27553 -0.14059 0.12211 0.06997 16 1PZ -0.03435 -0.00619 -0.00702 -0.00911 -0.00961 17 5 C 1S -0.17083 -0.11748 -0.15553 0.27790 0.21218 18 1PX 0.39169 0.16399 0.36002 0.15945 0.21244 19 1PY -0.14979 -0.12298 -0.02910 0.28430 0.10495 20 1PZ -0.00618 -0.00602 -0.00997 0.01519 0.00328 21 6 C 1S 0.01100 -0.18185 0.15366 -0.17625 -0.34056 22 1PX 0.12830 0.03536 0.12027 0.35914 0.15587 23 1PY 0.01920 -0.36537 0.37303 0.11212 0.03252 24 1PZ -0.00514 -0.01718 0.01723 -0.00251 -0.00035 25 7 H 1S 0.14067 -0.01088 -0.10576 -0.11298 -0.05332 26 8 H 1S -0.16849 0.07544 0.07839 -0.13203 -0.16159 27 9 H 1S -0.00816 0.03547 -0.13307 0.06674 0.06509 28 10 C 1S 0.05346 0.06414 0.03846 0.12332 -0.16950 29 1PX 0.15083 0.03513 -0.01907 0.07464 -0.26134 30 1PY -0.01197 0.01995 -0.05293 -0.17333 0.14267 31 1PZ 0.00090 -0.00163 -0.00367 0.00157 -0.01549 32 11 C 1S 0.05403 -0.06438 -0.03884 0.12385 0.16790 33 1PX 0.15113 -0.03528 0.01827 0.07644 0.25749 34 1PY 0.01314 0.02003 -0.05349 0.17273 0.13740 35 1PZ -0.00201 0.00025 -0.00458 0.00013 -0.01484 36 12 H 1S -0.00418 -0.03586 0.13261 0.06764 -0.06904 37 13 H 1S -0.16705 -0.07674 -0.07786 -0.13175 0.15659 38 14 H 1S 0.13887 0.01078 0.10593 -0.11233 0.05252 39 15 H 1S -0.05821 -0.11127 0.03987 0.09138 -0.00908 40 16 H 1S -0.05575 0.11133 -0.04013 0.09068 0.00643 31 32 33 34 35 V V V V V Eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 1 1 C 1S -0.12659 -0.30510 -0.08867 -0.07491 0.08706 2 1PX -0.24377 -0.04590 0.07208 0.02648 0.25456 3 1PY -0.06865 -0.11291 -0.03260 -0.07701 -0.10124 4 1PZ -0.00550 -0.00619 -0.00148 -0.00277 -0.00249 5 2 C 1S -0.18207 0.12740 -0.09437 0.25182 0.23965 6 1PX -0.04093 0.18298 0.09523 -0.02926 0.07624 7 1PY -0.10742 -0.07691 -0.31457 0.11932 0.15400 8 1PZ -0.00879 -0.00036 -0.01112 0.00419 0.00785 9 3 C 1S -0.18996 0.19801 0.12026 -0.12421 0.01234 10 1PX 0.19547 -0.23376 -0.15773 -0.05266 -0.04270 11 1PY -0.12468 0.12660 0.09604 -0.14000 0.05687 12 1PZ 0.01800 -0.00812 -0.00680 -0.00334 -0.00159 13 4 C 1S -0.19172 -0.19869 0.12257 -0.12413 -0.00352 14 1PX 0.19991 0.23425 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0.15168 0.15626 -0.31681 -0.23202 -0.19900 35 1PZ -0.01117 -0.01779 0.00147 -0.01864 -0.01174 36 12 H 1S 0.24101 0.02438 0.34836 -0.26616 0.31319 37 13 H 1S 0.33753 -0.30848 0.01681 0.07244 0.21631 38 14 H 1S 0.07852 0.11870 0.15437 0.33532 0.23522 39 15 H 1S 0.05269 -0.07078 -0.25654 -0.19920 0.21682 40 16 H 1S 0.05203 0.06588 -0.25439 -0.20949 -0.21593 36 37 38 39 40 V V V V V Eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 1 1 C 1S -0.24734 -0.04949 0.06401 0.18770 0.04221 2 1PX -0.08554 0.35320 0.12043 0.01773 -0.11930 3 1PY -0.19279 0.18234 -0.07468 0.14268 -0.00968 4 1PZ -0.00969 0.01138 -0.00208 0.00782 -0.00109 5 2 C 1S 0.10537 0.02280 0.20311 -0.08286 -0.10560 6 1PX 0.19785 0.04694 -0.01931 -0.17303 -0.01024 7 1PY 0.08374 -0.33327 0.13981 0.01215 0.08620 8 1PZ 0.00554 -0.01412 0.00456 -0.00439 0.00248 9 3 C 1S 0.10194 -0.03456 0.08639 -0.14500 -0.00720 10 1PX 0.03138 -0.10842 -0.09976 0.10620 0.20750 11 1PY 0.06078 0.05129 -0.23189 -0.14459 -0.06881 12 1PZ 0.00384 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0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84919 37 13 H 1S 0.00000 0.85392 38 14 H 1S 0.00000 0.00000 0.84175 39 15 H 1S 0.00000 0.00000 0.00000 0.84366 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.10712 2 1PX 1.04559 3 1PY 0.99071 4 1PZ 0.99485 5 2 C 1S 1.11383 6 1PX 0.97902 7 1PY 1.07020 8 1PZ 1.00628 9 3 C 1S 1.08936 10 1PX 0.94783 11 1PY 0.94914 12 1PZ 0.95162 13 4 C 1S 1.08938 14 1PX 0.94772 15 1PY 0.94897 16 1PZ 0.95135 17 5 C 1S 1.11382 18 1PX 0.97903 19 1PY 1.07016 20 1PZ 1.00651 21 6 C 1S 1.10717 22 1PX 1.04543 23 1PY 0.99092 24 1PZ 0.99464 25 7 H 1S 0.84161 26 8 H 1S 0.85381 27 9 H 1S 0.84921 28 10 C 1S 1.12385 29 1PX 1.07581 30 1PY 1.11877 31 1PZ 1.04768 32 11 C 1S 1.12366 33 1PX 1.07533 34 1PY 1.11936 35 1PZ 1.04817 36 12 H 1S 0.84919 37 13 H 1S 0.85392 38 14 H 1S 0.84175 39 15 H 1S 0.84366 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169518 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841612 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853814 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849208 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366109 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366514 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849188 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.853916 0.000000 0.000000 0.000000 14 H 0.000000 0.841746 0.000000 0.000000 15 H 0.000000 0.000000 0.843658 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138264 2 C -0.169335 3 C 0.062050 4 C 0.062578 5 C -0.169518 6 C -0.138149 7 H 0.158388 8 H 0.146186 9 H 0.150792 10 C -0.366109 11 C -0.366514 12 H 0.150812 13 H 0.146084 14 H 0.158254 15 H 0.156342 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007922 2 C -0.018542 3 C 0.062050 4 C 0.062578 5 C -0.018706 6 C 0.007935 10 C -0.051379 11 C -0.051859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2427 Y= 0.0020 Z= 0.0060 Tot= 0.2428 N-N= 1.866629669038D+02 E-N=-3.231283662697D+02 KE=-2.480686537651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086342 -1.081337 2 O -1.009039 -0.999799 3 O -0.986709 -0.982558 4 O -0.899471 -0.888622 5 O -0.832696 -0.832052 6 O -0.763999 -0.752272 7 O -0.716779 -0.712695 8 O -0.625564 -0.604366 9 O -0.601740 -0.555844 10 O -0.589506 -0.589964 11 O -0.524654 -0.506019 12 O -0.520462 -0.476549 13 O -0.503509 -0.506055 14 O -0.489095 -0.472966 15 O -0.483475 -0.467932 16 O -0.445115 -0.422797 17 O -0.423328 -0.419361 18 O -0.396168 -0.399769 19 O -0.394664 -0.394833 20 O -0.315723 -0.337645 21 V -0.024887 -0.290964 22 V 0.042054 -0.252214 23 V 0.042333 -0.247917 24 V 0.098148 -0.215798 25 V 0.143799 -0.196695 26 V 0.146611 -0.192321 27 V 0.157708 -0.207657 28 V 0.171065 -0.177417 29 V 0.192537 -0.180462 30 V 0.200546 -0.189188 31 V 0.201503 -0.206731 32 V 0.214950 -0.188653 33 V 0.217851 -0.200717 34 V 0.220632 -0.217923 35 V 0.222122 -0.214368 36 V 0.225348 -0.214576 37 V 0.227161 -0.182186 38 V 0.230159 -0.198195 39 V 0.231190 -0.221949 40 V 0.242592 -0.220002 Total kinetic energy from orbitals=-2.480686537651D+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 -0.000182048 0.000029114 0.000218452 2 6 0.000241825 0.000292276 -0.000147570 3 6 -0.000206009 0.000207414 0.000296408 4 6 -0.000647331 -0.000225198 -0.000195685 5 6 0.000378863 0.000008290 0.000303337 6 6 0.000086703 -0.000354701 -0.000078432 7 1 0.000623651 -0.000261911 0.000057100 8 1 0.000011000 -0.000003940 -0.000063784 9 1 0.000017852 -0.000202260 0.000032244 10 6 -0.000866259 0.000748260 -0.000590009 11 6 0.000418457 -0.000419760 0.001260916 12 1 -0.000130939 0.000042043 -0.000212878 13 1 -0.000130195 0.000084637 -0.000023340 14 1 -0.000041974 0.000228851 -0.000698379 15 1 0.000197123 -0.000458425 0.000310455 16 1 0.000229280 0.000285309 -0.000468835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260916 RMS 0.000374741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515111 RMS 0.000199281 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01042 0.01455 0.01595 0.01774 0.01852 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02836 0.02837 0.02838 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22408 0.24417 0.24998 Eigenvalues --- 0.25000 0.32890 0.34052 0.34766 0.34817 Eigenvalues --- 0.34931 0.34986 0.35070 0.35912 0.35941 Eigenvalues --- 0.35961 0.35961 0.36624 0.53104 0.54817 Eigenvalues --- 0.56413 0.56446 RFO step: Lambda=-5.02007556D-05 EMin= 1.04199966D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00500565 RMS(Int)= 0.00004820 Iteration 2 RMS(Cart)= 0.00004160 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 0.00003 0.00000 0.00005 0.00005 2.54511 R2 2.75558 0.00009 0.00000 0.00023 0.00023 2.75581 R3 2.05697 0.00004 0.00000 0.00012 0.00012 2.05709 R4 2.78389 0.00020 0.00000 0.00058 0.00058 2.78447 R5 2.06057 -0.00019 0.00000 -0.00055 -0.00055 2.06002 R6 2.81016 0.00019 0.00000 0.00057 0.00057 2.81073 R7 2.53869 -0.00004 0.00000 -0.00007 -0.00007 2.53861 R8 2.78429 0.00006 0.00000 0.00017 0.00017 2.78446 R9 2.53898 -0.00044 0.00000 -0.00079 -0.00079 2.53819 R10 2.54524 -0.00016 0.00000 -0.00030 -0.00030 2.54494 R11 2.05974 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R12 2.05787 -0.00012 0.00000 -0.00034 -0.00034 2.05754 R13 2.04220 -0.00047 0.00000 -0.00130 -0.00130 2.04090 R14 2.04175 -0.00042 0.00000 -0.00117 -0.00117 2.04058 R15 2.04142 -0.00021 0.00000 -0.00058 -0.00058 2.04084 R16 2.04142 -0.00038 0.00000 -0.00107 -0.00107 2.04036 A1 2.10495 0.00019 0.00000 0.00084 0.00084 2.10579 A2 2.12995 -0.00008 0.00000 -0.00030 -0.00030 2.12965 A3 2.04828 -0.00012 0.00000 -0.00054 -0.00054 2.04774 A4 2.13186 -0.00008 0.00000 -0.00032 -0.00032 2.13154 A5 2.12107 -0.00001 0.00000 -0.00015 -0.00015 2.12092 A6 2.03023 0.00009 0.00000 0.00047 0.00047 2.03071 A7 2.04468 -0.00016 0.00000 -0.00057 -0.00057 2.04410 A8 2.09621 0.00017 0.00000 0.00069 0.00069 2.09689 A9 2.14225 -0.00002 0.00000 -0.00007 -0.00008 2.14218 A10 2.04344 0.00011 0.00000 0.00043 0.00044 2.04387 A11 2.14259 -0.00007 0.00000 -0.00029 -0.00029 2.14230 A12 2.09715 -0.00004 0.00000 -0.00015 -0.00015 2.09700 A13 2.13112 0.00006 0.00000 0.00022 0.00021 2.13133 A14 2.03088 -0.00001 0.00000 0.00002 0.00001 2.03088 A15 2.12111 -0.00004 0.00000 -0.00013 -0.00015 2.12096 A16 2.10725 -0.00012 0.00000 -0.00064 -0.00064 2.10662 A17 2.04701 0.00007 0.00000 0.00040 0.00040 2.04740 A18 2.12892 0.00005 0.00000 0.00025 0.00024 2.12916 A19 2.16189 -0.00032 0.00000 -0.00190 -0.00197 2.15991 A20 2.15347 0.00005 0.00000 0.00037 0.00030 2.15378 A21 1.96771 0.00028 0.00000 0.00185 0.00178 1.96948 A22 2.16167 -0.00025 0.00000 -0.00147 -0.00155 2.16012 A23 2.15602 -0.00025 0.00000 -0.00147 -0.00155 2.15448 A24 1.96534 0.00051 0.00000 0.00331 0.00323 1.96857 D1 -0.00625 -0.00003 0.00000 -0.00040 -0.00040 -0.00665 D2 -3.14033 -0.00003 0.00000 -0.00120 -0.00120 -3.14153 D3 3.13648 -0.00006 0.00000 -0.00196 -0.00196 3.13453 D4 0.00241 -0.00007 0.00000 -0.00276 -0.00276 -0.00035 D5 -0.02283 -0.00003 0.00000 -0.00218 -0.00218 -0.02500 D6 3.12164 -0.00008 0.00000 -0.00487 -0.00487 3.11677 D7 3.11768 0.00000 0.00000 -0.00069 -0.00069 3.11699 D8 -0.02104 -0.00005 0.00000 -0.00338 -0.00338 -0.02442 D9 0.06163 0.00003 0.00000 0.00152 0.00152 0.06315 D10 -3.06970 -0.00004 0.00000 -0.00329 -0.00329 -3.07299 D11 -3.08712 0.00004 0.00000 0.00228 0.00228 -3.08483 D12 0.06474 -0.00003 0.00000 -0.00252 -0.00253 0.06222 D13 -0.08666 0.00000 0.00000 -0.00031 -0.00031 -0.08697 D14 3.05087 -0.00002 0.00000 -0.00165 -0.00165 3.04922 D15 3.04437 0.00008 0.00000 0.00464 0.00464 3.04902 D16 -0.10128 0.00006 0.00000 0.00330 0.00330 -0.09798 D17 3.12206 0.00037 0.00000 0.01426 0.01426 3.13632 D18 -0.00177 -0.00030 0.00000 -0.00925 -0.00924 -0.01102 D19 -0.00867 0.00029 0.00000 0.00917 0.00917 0.00050 D20 -3.13250 -0.00037 0.00000 -0.01433 -0.01433 3.13635 D21 0.06280 -0.00005 0.00000 -0.00217 -0.00217 0.06063 D22 -3.09231 0.00013 0.00000 0.00717 0.00717 -3.08514 D23 -3.07485 -0.00003 0.00000 -0.00086 -0.00086 -3.07571 D24 0.05323 0.00015 0.00000 0.00848 0.00848 0.06171 D25 -0.02222 0.00052 0.00000 0.01840 0.01840 -0.00381 D26 3.13919 -0.00020 0.00000 -0.00686 -0.00687 3.13232 D27 3.11520 0.00049 0.00000 0.01702 0.01702 3.13222 D28 -0.00659 -0.00023 0.00000 -0.00825 -0.00825 -0.01484 D29 -0.00751 0.00007 0.00000 0.00347 0.00347 -0.00404 D30 3.13108 0.00012 0.00000 0.00629 0.00629 3.13736 D31 -3.13489 -0.00012 0.00000 -0.00636 -0.00636 -3.14125 D32 0.00370 -0.00007 0.00000 -0.00354 -0.00354 0.00016 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.024236 0.001800 NO RMS Displacement 0.005009 0.001200 NO Predicted change in Energy=-2.514763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155150 0.181085 -0.625507 2 6 0 2.455168 1.155186 -0.013090 3 6 0 1.227264 0.875371 0.751826 4 6 0 0.827256 -0.550106 0.894282 5 6 0 1.628783 -1.548426 0.164876 6 6 0 2.721096 -1.208854 -0.545905 7 1 0 -0.392518 1.747842 1.846540 8 1 0 4.058533 0.390632 -1.195567 9 1 0 2.766694 2.198630 -0.063392 10 6 0 0.516911 1.885579 1.280538 11 6 0 -0.210275 -0.941262 1.652296 12 1 0 1.292603 -2.582942 0.233717 13 1 0 3.314141 -1.948775 -1.080982 14 1 0 -0.830775 -0.261536 2.217343 15 1 0 0.799772 2.923561 1.187740 16 1 0 -0.515529 -1.971602 1.757147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346813 0.000000 3 C 2.468972 1.473479 0.000000 4 C 2.874629 2.526152 1.487375 0.000000 5 C 2.438383 2.832685 2.525970 1.473473 0.000000 6 C 1.458311 2.437888 2.873958 2.468748 1.346724 7 H 4.599097 3.452358 2.140864 2.770417 4.216519 8 H 1.088567 2.133911 3.470359 3.961515 3.393293 9 H 2.130108 1.090117 2.187565 3.497729 3.922675 10 C 3.674046 2.442086 1.343375 2.485572 3.778009 11 C 4.215938 3.777988 2.485462 1.343153 2.441967 12 H 3.441975 3.922508 3.497518 2.187536 1.089944 13 H 2.183813 3.393052 3.961066 3.470236 2.133746 14 H 4.915823 4.216557 2.770528 2.140755 3.452265 15 H 4.044360 2.703605 2.137254 3.486150 4.661779 16 H 4.876986 4.662144 3.486152 2.137349 2.704160 6 7 8 9 10 6 C 0.000000 7 H 4.915327 0.000000 8 H 2.183839 5.559522 0.000000 9 H 3.441780 3.719095 2.493897 0.000000 10 C 4.215429 1.079995 4.572641 2.639256 0.000000 11 C 3.673776 2.702263 5.301602 4.654552 2.942453 12 H 2.129910 4.918996 4.305271 5.012449 4.654590 13 H 1.088803 5.997890 2.457656 4.305364 5.301277 14 H 4.598776 2.089776 5.998217 4.918938 2.702584 15 H 4.875846 1.799413 4.766068 2.441237 1.079829 16 H 4.044945 3.722551 5.934704 5.610543 4.021310 11 12 13 14 15 11 C 0.000000 12 H 2.639341 0.000000 13 H 4.572461 2.493434 0.000000 14 H 1.079966 3.719198 5.559321 0.000000 15 H 4.021551 5.610224 5.933701 3.723387 0.000000 16 H 1.079710 2.442114 4.766746 1.798746 5.100673 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 1.848477 0.728041 0.031955 2 6 0 0.690314 1.415263 0.048885 3 6 0 -0.620177 0.743763 -0.004430 4 6 0 -0.620748 -0.743583 0.004835 5 6 0 0.689417 -1.415781 -0.047509 6 6 0 1.847673 -0.728841 -0.032568 7 1 0 -2.737836 1.039618 -0.110667 8 1 0 2.815777 1.226261 0.064905 9 1 0 0.674433 2.504208 0.096859 10 6 0 -1.748502 1.470324 -0.064830 11 6 0 -1.749409 -1.469301 0.064145 12 1 0 0.673187 -2.504560 -0.095197 13 1 0 2.814775 -1.227829 -0.067428 14 1 0 -2.738382 -1.038163 0.112916 15 1 0 -1.760836 2.550079 -0.067457 16 1 0 -1.763383 -2.548921 0.063165 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160704 2.3559964 1.3616027 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 186.6713169205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\xlt150902redoxyle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000006 -0.000661 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872963442673E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 -0.000100976 0.000022572 0.000139212 2 6 -0.000048213 0.000044295 -0.000191001 3 6 0.000203445 -0.000000775 0.000202601 4 6 0.000145927 0.000035439 -0.000261682 5 6 -0.000041775 0.000058708 -0.000057968 6 6 0.000068327 -0.000084495 -0.000129454 7 1 -0.000064422 -0.000098748 -0.000224740 8 1 0.000052015 -0.000003568 0.000011701 9 1 -0.000024943 -0.000068869 -0.000001210 10 6 0.000198012 0.000307446 0.000546437 11 6 -0.000784645 -0.000202096 -0.000073214 12 1 0.000018448 -0.000013357 0.000047192 13 1 -0.000005183 0.000039410 0.000035043 14 1 0.000162726 0.000105023 0.000034911 15 1 -0.000087420 -0.000138011 -0.000216199 16 1 0.000308677 -0.000002975 0.000138372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784645 RMS 0.000187106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327577 RMS 0.000090634 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.71D-05 DEPred=-2.51D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 5.0454D-01 1.2371D-01 Trust test= 6.79D-01 RLast= 4.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01042 0.01438 0.01623 0.01721 0.01852 Eigenvalues --- 0.02011 0.02072 0.02186 0.02435 0.02648 Eigenvalues --- 0.02836 0.02837 0.04384 0.15138 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.21892 0.22413 0.24381 0.24997 Eigenvalues --- 0.25000 0.32809 0.34061 0.34667 0.34817 Eigenvalues --- 0.34905 0.34982 0.35072 0.35454 0.35931 Eigenvalues --- 0.35957 0.35967 0.36619 0.53125 0.54809 Eigenvalues --- 0.56444 0.56957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02638426D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75682 0.24318 Iteration 1 RMS(Cart)= 0.00140191 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00006 -0.00001 -0.00007 -0.00008 2.54502 R2 2.75581 -0.00001 -0.00006 0.00004 -0.00001 2.75579 R3 2.05709 0.00004 -0.00003 0.00012 0.00009 2.05718 R4 2.78447 -0.00002 -0.00014 0.00015 0.00001 2.78448 R5 2.06002 -0.00007 0.00013 -0.00034 -0.00021 2.05981 R6 2.81073 0.00008 -0.00014 0.00039 0.00025 2.81099 R7 2.53861 0.00007 0.00002 0.00007 0.00009 2.53870 R8 2.78446 0.00002 -0.00004 0.00011 0.00007 2.78453 R9 2.53819 0.00033 0.00019 0.00018 0.00037 2.53856 R10 2.54494 0.00003 0.00007 -0.00006 0.00001 2.54495 R11 2.05970 0.00001 0.00001 0.00001 0.00002 2.05971 R12 2.05754 -0.00005 0.00008 -0.00021 -0.00013 2.05741 R13 2.04090 -0.00005 0.00032 -0.00054 -0.00023 2.04067 R14 2.04058 -0.00014 0.00028 -0.00068 -0.00039 2.04019 R15 2.04084 -0.00001 0.00014 -0.00021 -0.00007 2.04077 R16 2.04036 -0.00007 0.00026 -0.00051 -0.00025 2.04011 A1 2.10579 0.00006 -0.00020 0.00048 0.00028 2.10607 A2 2.12965 -0.00003 0.00007 -0.00017 -0.00010 2.12955 A3 2.04774 -0.00004 0.00013 -0.00031 -0.00018 2.04756 A4 2.13154 0.00001 0.00008 -0.00005 0.00003 2.13157 A5 2.12092 -0.00001 0.00004 -0.00007 -0.00003 2.12088 A6 2.03071 -0.00001 -0.00012 0.00013 0.00001 2.03072 A7 2.04410 -0.00003 0.00014 -0.00022 -0.00008 2.04402 A8 2.09689 0.00000 -0.00017 0.00021 0.00004 2.09694 A9 2.14218 0.00002 0.00002 0.00001 0.00002 2.14220 A10 2.04387 -0.00001 -0.00011 0.00018 0.00008 2.04395 A11 2.14230 0.00001 0.00007 -0.00010 -0.00003 2.14227 A12 2.09700 0.00000 0.00004 -0.00010 -0.00006 2.09694 A13 2.13133 0.00002 -0.00005 0.00020 0.00015 2.13148 A14 2.03088 -0.00002 0.00000 -0.00012 -0.00011 2.03077 A15 2.12096 0.00000 0.00004 -0.00008 -0.00004 2.12093 A16 2.10662 -0.00006 0.00015 -0.00041 -0.00026 2.10636 A17 2.04740 0.00001 -0.00010 0.00016 0.00007 2.04747 A18 2.12916 0.00004 -0.00006 0.00025 0.00019 2.12935 A19 2.15991 -0.00011 0.00048 -0.00119 -0.00070 2.15922 A20 2.15378 -0.00003 -0.00007 -0.00004 -0.00010 2.15367 A21 1.96948 0.00014 -0.00043 0.00123 0.00081 1.97029 A22 2.16012 -0.00012 0.00038 -0.00109 -0.00070 2.15943 A23 2.15448 -0.00009 0.00038 -0.00095 -0.00056 2.15392 A24 1.96857 0.00021 -0.00079 0.00204 0.00127 1.96984 D1 -0.00665 0.00005 0.00010 0.00167 0.00177 -0.00488 D2 -3.14153 0.00000 0.00029 -0.00031 -0.00002 -3.14154 D3 3.13453 0.00005 0.00048 0.00121 0.00169 3.13622 D4 -0.00035 0.00001 0.00067 -0.00076 -0.00009 -0.00045 D5 -0.02500 -0.00001 0.00053 -0.00077 -0.00024 -0.02524 D6 3.11677 0.00001 0.00118 -0.00103 0.00015 3.11692 D7 3.11699 -0.00001 0.00017 -0.00033 -0.00016 3.11683 D8 -0.02442 0.00001 0.00082 -0.00059 0.00023 -0.02419 D9 0.06315 -0.00007 -0.00037 -0.00267 -0.00304 0.06011 D10 -3.07299 -0.00001 0.00080 -0.00128 -0.00048 -3.07347 D11 -3.08483 -0.00003 -0.00056 -0.00079 -0.00135 -3.08618 D12 0.06222 0.00004 0.00061 0.00060 0.00122 0.06344 D13 -0.08697 0.00006 0.00007 0.00270 0.00277 -0.08419 D14 3.04922 0.00000 0.00040 -0.00044 -0.00003 3.04919 D15 3.04902 -0.00001 -0.00113 0.00127 0.00014 3.04915 D16 -0.09798 -0.00007 -0.00080 -0.00187 -0.00267 -0.10065 D17 3.13632 -0.00022 -0.00347 -0.00173 -0.00520 3.13112 D18 -0.01102 0.00015 0.00225 0.00030 0.00255 -0.00847 D19 0.00050 -0.00015 -0.00223 -0.00026 -0.00249 -0.00199 D20 3.13635 0.00022 0.00349 0.00178 0.00526 -3.14157 D21 0.06063 -0.00002 0.00053 -0.00197 -0.00144 0.05919 D22 -3.08514 -0.00005 -0.00174 -0.00008 -0.00182 -3.08696 D23 -3.07571 0.00003 0.00021 0.00108 0.00129 -3.07442 D24 0.06171 0.00000 -0.00206 0.00297 0.00091 0.06262 D25 -0.00381 -0.00007 -0.00448 0.00490 0.00042 -0.00339 D26 3.13232 0.00028 0.00167 0.00584 0.00751 3.13983 D27 3.13222 -0.00013 -0.00414 0.00167 -0.00246 3.12975 D28 -0.01484 0.00022 0.00201 0.00261 0.00462 -0.01022 D29 -0.00404 -0.00001 -0.00084 0.00095 0.00011 -0.00393 D30 3.13736 -0.00003 -0.00153 0.00123 -0.00030 3.13706 D31 -3.14125 0.00003 0.00155 -0.00103 0.00051 -3.14073 D32 0.00016 0.00001 0.00086 -0.00076 0.00010 0.00026 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005148 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-4.229631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155169 0.180986 -0.625047 2 6 0 2.455199 1.155207 -0.012902 3 6 0 1.227803 0.875496 0.752876 4 6 0 0.826234 -0.549907 0.893064 5 6 0 1.627922 -1.548218 0.163747 6 6 0 2.720750 -1.208884 -0.546366 7 1 0 -0.393744 1.747661 1.844331 8 1 0 4.059055 0.390402 -1.194447 9 1 0 2.767238 2.198407 -0.062698 10 6 0 0.517644 1.885783 1.281813 11 6 0 -0.211046 -0.941308 1.651641 12 1 0 1.291545 -2.582691 0.232423 13 1 0 3.314046 -1.948735 -1.081120 14 1 0 -0.829871 -0.261317 2.218132 15 1 0 0.799136 2.923703 1.186603 16 1 0 -0.512805 -1.972198 1.759811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468958 1.473484 0.000000 4 C 2.874510 2.526206 1.487509 0.000000 5 C 2.438201 2.832684 2.526174 1.473510 0.000000 6 C 1.458304 2.438038 2.874293 2.468887 1.346730 7 H 4.598596 3.452071 2.140412 2.769851 4.215960 8 H 1.088614 2.133853 3.470356 3.961441 3.393132 9 H 2.129956 1.090006 2.187491 3.497743 3.922565 10 C 3.674097 2.442161 1.343422 2.485747 3.778248 11 C 4.215953 3.778219 2.485727 1.343348 2.442124 12 H 3.441839 3.922519 3.497711 2.187503 1.089954 13 H 2.183794 3.393105 3.961341 3.470350 2.133804 14 H 4.915266 4.216128 2.770080 2.140508 3.452153 15 H 4.044189 2.703504 2.137060 3.486096 4.661673 16 H 4.876247 4.661783 3.486114 2.137098 2.703681 6 7 8 9 10 6 C 0.000000 7 H 4.914943 0.000000 8 H 2.183755 5.559113 0.000000 9 H 3.441762 3.719105 2.493697 0.000000 10 C 4.215790 1.079876 4.572704 2.639341 0.000000 11 C 3.673998 2.702048 5.301644 4.654777 2.942823 12 H 2.129902 4.918373 4.305154 5.012351 4.654825 13 H 1.088733 5.997442 2.457528 4.305225 5.301589 14 H 4.598613 2.089480 5.997669 4.918498 2.702319 15 H 4.875865 1.799623 4.765929 2.441359 1.079620 16 H 4.044377 3.722723 5.933922 5.610184 4.021732 11 12 13 14 15 11 C 0.000000 12 H 2.639336 0.000000 13 H 4.572653 2.493552 0.000000 14 H 1.079928 3.719169 5.559180 0.000000 15 H 4.021820 5.610106 5.933632 3.723179 0.000000 16 H 1.079580 2.441576 4.766154 1.799362 5.100941 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 1.848207 0.728299 0.032271 2 6 0 0.690030 1.415429 0.048583 3 6 0 -0.620443 0.743789 -0.003532 4 6 0 -0.620639 -0.743702 0.003662 5 6 0 0.689743 -1.415604 -0.048122 6 6 0 1.847936 -0.728563 -0.032553 7 1 0 -2.737581 1.038672 -0.113693 8 1 0 2.815449 1.226690 0.065897 9 1 0 0.674093 2.504252 0.096786 10 6 0 -1.748917 1.470195 -0.064053 11 6 0 -1.749210 -1.469847 0.063849 12 1 0 0.673674 -2.504407 -0.095565 13 1 0 2.815136 -1.227258 -0.066719 14 1 0 -2.737877 -1.038313 0.114467 15 1 0 -1.761143 2.549730 -0.069919 16 1 0 -1.761996 -2.549343 0.068113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157595 2.3559405 1.3615346 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 186.6702042054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\xlt150902redoxyle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000101 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) = 0.872918388980E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000047622 0.000003277 0.000039802 2 6 0.000032885 -0.000010467 0.000052991 3 6 -0.000011689 -0.000055943 -0.000097057 4 6 0.000201880 0.000029042 0.000026286 5 6 -0.000092107 0.000062003 -0.000064747 6 6 0.000037368 -0.000034500 -0.000047891 7 1 -0.000018899 -0.000058566 -0.000002500 8 1 0.000025350 0.000002851 -0.000008204 9 1 -0.000028081 -0.000007613 -0.000025891 10 6 -0.000009871 0.000154201 0.000072513 11 6 -0.000241059 -0.000099747 0.000086873 12 1 0.000006431 -0.000010434 0.000026778 13 1 -0.000000923 0.000018465 0.000017186 14 1 0.000033735 0.000067825 -0.000040235 15 1 0.000026274 -0.000054838 -0.000022508 16 1 0.000086327 -0.000005557 -0.000013396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241059 RMS 0.000067041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123120 RMS 0.000029078 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.51D-06 DEPred=-4.23D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2197D-02 Trust test= 1.07D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01039 0.01432 0.01632 0.01851 0.01926 Eigenvalues --- 0.02015 0.02065 0.02176 0.02381 0.02453 Eigenvalues --- 0.02837 0.02839 0.04403 0.13623 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.21832 0.22408 0.24380 0.24997 Eigenvalues --- 0.25001 0.33002 0.34062 0.34557 0.34817 Eigenvalues --- 0.34880 0.34974 0.35082 0.35438 0.35951 Eigenvalues --- 0.35956 0.35965 0.36635 0.53108 0.54812 Eigenvalues --- 0.56250 0.56468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.76744354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09316 -0.08148 -0.01168 Iteration 1 RMS(Cart)= 0.00051951 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 -0.00002 -0.00001 -0.00003 -0.00004 2.54499 R2 2.75579 -0.00001 0.00000 0.00000 0.00000 2.75579 R3 2.05718 0.00003 0.00001 0.00009 0.00010 2.05728 R4 2.78448 -0.00003 0.00001 -0.00009 -0.00008 2.78440 R5 2.05981 -0.00001 -0.00003 -0.00006 -0.00008 2.05973 R6 2.81099 -0.00003 0.00003 -0.00009 -0.00006 2.81092 R7 2.53870 0.00005 0.00001 0.00010 0.00011 2.53881 R8 2.78453 -0.00003 0.00001 -0.00010 -0.00009 2.78444 R9 2.53856 0.00012 0.00003 0.00024 0.00026 2.53882 R10 2.54495 0.00002 0.00000 0.00004 0.00004 2.54499 R11 2.05971 0.00001 0.00000 0.00003 0.00003 2.05975 R12 2.05741 -0.00002 -0.00002 -0.00008 -0.00009 2.05732 R13 2.04067 0.00002 -0.00004 0.00004 0.00001 2.04068 R14 2.04019 -0.00004 -0.00005 -0.00016 -0.00021 2.03998 R15 2.04077 0.00000 -0.00001 0.00000 -0.00002 2.04075 R16 2.04011 -0.00002 -0.00004 -0.00008 -0.00012 2.03999 A1 2.10607 0.00001 0.00004 0.00007 0.00011 2.10618 A2 2.12955 0.00000 -0.00001 -0.00003 -0.00004 2.12951 A3 2.04756 -0.00001 -0.00002 -0.00005 -0.00007 2.04749 A4 2.13157 0.00000 0.00000 -0.00001 -0.00002 2.13155 A5 2.12088 0.00000 0.00000 0.00004 0.00004 2.12092 A6 2.03072 -0.00001 0.00001 -0.00003 -0.00002 2.03070 A7 2.04402 0.00000 -0.00001 -0.00004 -0.00006 2.04396 A8 2.09694 0.00000 0.00001 0.00003 0.00004 2.09698 A9 2.14220 0.00000 0.00000 0.00002 0.00002 2.14222 A10 2.04395 0.00000 0.00001 0.00000 0.00002 2.04397 A11 2.14227 -0.00001 -0.00001 -0.00001 -0.00002 2.14225 A12 2.09694 0.00000 -0.00001 0.00002 0.00001 2.09695 A13 2.13148 0.00001 0.00002 0.00005 0.00006 2.13154 A14 2.03077 -0.00001 -0.00001 -0.00008 -0.00009 2.03068 A15 2.12093 0.00000 -0.00001 0.00003 0.00002 2.12095 A16 2.10636 -0.00003 -0.00003 -0.00015 -0.00018 2.10618 A17 2.04747 0.00001 0.00001 0.00002 0.00003 2.04750 A18 2.12935 0.00002 0.00002 0.00013 0.00015 2.12950 A19 2.15922 -0.00004 -0.00009 -0.00035 -0.00044 2.15877 A20 2.15367 -0.00003 -0.00001 -0.00018 -0.00019 2.15349 A21 1.97029 0.00007 0.00010 0.00053 0.00063 1.97092 A22 2.15943 -0.00006 -0.00008 -0.00048 -0.00056 2.15886 A23 2.15392 -0.00004 -0.00007 -0.00033 -0.00040 2.15351 A24 1.96984 0.00011 0.00016 0.00081 0.00097 1.97081 D1 -0.00488 0.00000 0.00016 0.00023 0.00039 -0.00449 D2 -3.14154 0.00002 -0.00002 0.00104 0.00103 -3.14051 D3 3.13622 0.00000 0.00013 -0.00009 0.00005 3.13626 D4 -0.00045 0.00002 -0.00004 0.00073 0.00069 0.00024 D5 -0.02524 0.00000 -0.00005 -0.00025 -0.00030 -0.02554 D6 3.11692 0.00000 -0.00004 0.00008 0.00004 3.11696 D7 3.11683 0.00000 -0.00002 0.00005 0.00003 3.11685 D8 -0.02419 0.00001 -0.00002 0.00038 0.00036 -0.02383 D9 0.06011 0.00001 -0.00027 0.00052 0.00025 0.06036 D10 -3.07347 -0.00001 -0.00008 -0.00072 -0.00080 -3.07427 D11 -3.08618 -0.00001 -0.00010 -0.00026 -0.00036 -3.08653 D12 0.06344 -0.00002 0.00008 -0.00150 -0.00141 0.06202 D13 -0.08419 -0.00002 0.00025 -0.00120 -0.00094 -0.08514 D14 3.04919 0.00000 -0.00002 0.00026 0.00024 3.04943 D15 3.04915 0.00000 0.00007 0.00007 0.00014 3.04929 D16 -0.10065 0.00002 -0.00021 0.00153 0.00132 -0.09933 D17 3.13112 0.00000 -0.00032 0.00050 0.00018 3.13130 D18 -0.00847 0.00001 0.00013 0.00058 0.00071 -0.00775 D19 -0.00199 -0.00002 -0.00012 -0.00081 -0.00093 -0.00292 D20 -3.14157 -0.00001 0.00032 -0.00073 -0.00041 3.14121 D21 0.05919 0.00002 -0.00016 0.00124 0.00108 0.06026 D22 -3.08696 0.00000 -0.00009 0.00004 -0.00004 -3.08700 D23 -3.07442 0.00000 0.00011 -0.00018 -0.00007 -3.07449 D24 0.06262 -0.00002 0.00018 -0.00138 -0.00119 0.06143 D25 -0.00339 0.00000 0.00025 0.00009 0.00034 -0.00305 D26 3.13983 0.00002 0.00062 0.00066 0.00128 3.14111 D27 3.12975 0.00003 -0.00003 0.00159 0.00156 3.13131 D28 -0.01022 0.00005 0.00033 0.00216 0.00249 -0.00772 D29 -0.00393 -0.00001 0.00005 -0.00052 -0.00046 -0.00439 D30 3.13706 -0.00002 0.00005 -0.00086 -0.00081 3.13625 D31 -3.14073 0.00002 -0.00003 0.00074 0.00071 -3.14002 D32 0.00026 0.00001 -0.00003 0.00039 0.00036 0.00062 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.653144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155207 0.180925 -0.624813 2 6 0 2.455119 1.155193 -0.012923 3 6 0 1.227633 0.875536 0.752651 4 6 0 0.826349 -0.549881 0.893171 5 6 0 1.627630 -1.548107 0.163387 6 6 0 2.720666 -1.208927 -0.546522 7 1 0 -0.393553 1.747192 1.844668 8 1 0 4.059249 0.390335 -1.194064 9 1 0 2.766772 2.198436 -0.063267 10 6 0 0.517779 1.885808 1.282172 11 6 0 -0.211293 -0.941271 1.651503 12 1 0 1.291361 -2.582607 0.232439 13 1 0 3.314136 -1.948740 -1.081034 14 1 0 -0.830377 -0.260712 2.217012 15 1 0 0.799423 2.923567 1.186925 16 1 0 -0.511826 -1.972361 1.760555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.468893 1.473443 0.000000 4 C 2.874358 2.526099 1.487476 0.000000 5 C 2.438094 2.832605 2.526118 1.473463 0.000000 6 C 1.458302 2.438095 2.874367 2.468906 1.346752 7 H 4.598394 3.451962 2.140217 2.769486 4.215553 8 H 1.088665 2.133854 3.470327 3.961338 3.393081 9 H 2.129922 1.089963 2.187405 3.497608 3.922448 10 C 3.674131 2.442203 1.343478 2.485782 3.778256 11 C 4.215953 3.778257 2.485805 1.343486 2.442207 12 H 3.441789 3.922459 3.497632 2.187414 1.089970 13 H 2.183775 3.393107 3.961368 3.470358 2.133868 14 H 4.914865 4.215671 2.769624 2.140307 3.452037 15 H 4.044032 2.703352 2.136911 3.485951 4.661483 16 H 4.875833 4.661500 3.485986 2.136941 2.703370 6 7 8 9 10 6 C 0.000000 7 H 4.914753 0.000000 8 H 2.183748 5.558993 0.000000 9 H 3.441771 3.719072 2.493677 0.000000 10 C 4.215948 1.079881 4.572766 2.639302 0.000000 11 C 3.674144 2.701549 5.301693 4.654790 2.942843 12 H 2.129950 4.917864 4.305171 5.012250 4.654793 13 H 1.088685 5.997217 2.457487 4.305175 5.301709 14 H 4.598493 2.088333 5.997311 4.917984 2.701666 15 H 4.875810 1.799910 4.765799 2.441159 1.079509 16 H 4.044062 3.722384 5.933534 5.609909 4.021741 11 12 13 14 15 11 C 0.000000 12 H 2.639261 0.000000 13 H 4.572790 2.493716 0.000000 14 H 1.079920 3.719073 5.559095 0.000000 15 H 4.021735 5.609902 5.933532 3.722494 0.000000 16 H 1.079518 2.441111 4.765834 1.799880 5.100836 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 1.848086 0.728403 0.032505 2 6 0 0.689888 1.415464 0.048465 3 6 0 -0.620492 0.743747 -0.003839 4 6 0 -0.620517 -0.743709 0.003908 5 6 0 0.689854 -1.415484 -0.048423 6 6 0 1.848072 -0.728446 -0.032593 7 1 0 -2.737556 1.037990 -0.113348 8 1 0 2.815320 1.226906 0.066318 9 1 0 0.673853 2.504275 0.095909 10 6 0 -1.749123 1.470062 -0.063784 11 6 0 -1.749168 -1.470018 0.063727 12 1 0 0.673762 -2.504322 -0.095409 13 1 0 2.815305 -1.226993 -0.066410 14 1 0 -2.737670 -1.038008 0.113297 15 1 0 -1.761265 2.549486 -0.069665 16 1 0 -1.761354 -2.549451 0.069515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158852 2.3559152 1.3615450 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 186.6715975120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\xlt150902redoxyle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000043 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) = 0.872914641654E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 -0.000009922 -0.000003403 -0.000023793 2 6 -0.000006212 0.000000346 0.000001198 3 6 0.000008874 -0.000031595 0.000012233 4 6 -0.000010073 0.000013512 -0.000027676 5 6 0.000010344 0.000007148 0.000033604 6 6 0.000014525 -0.000010215 0.000012522 7 1 -0.000017652 -0.000016804 0.000013988 8 1 0.000010954 0.000000409 0.000006170 9 1 -0.000000239 0.000010818 -0.000004546 10 6 -0.000005102 0.000034084 -0.000003660 11 6 -0.000016491 -0.000020830 0.000026575 12 1 -0.000006119 -0.000003893 -0.000009588 13 1 -0.000008960 0.000005122 -0.000007391 14 1 0.000008574 0.000020520 -0.000009680 15 1 0.000015561 -0.000001240 -0.000003465 16 1 0.000011940 -0.000003980 -0.000016491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034084 RMS 0.000014456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029725 RMS 0.000007782 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-07 DEPred=-3.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.09D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00988 0.01413 0.01611 0.01842 0.01997 Eigenvalues --- 0.02054 0.02063 0.02301 0.02460 0.02545 Eigenvalues --- 0.02837 0.02851 0.04329 0.11980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.21892 0.22404 0.24395 0.25000 Eigenvalues --- 0.25013 0.33007 0.34061 0.34699 0.34820 Eigenvalues --- 0.34848 0.34967 0.35102 0.35610 0.35952 Eigenvalues --- 0.35961 0.36006 0.36650 0.53142 0.54826 Eigenvalues --- 0.55957 0.56704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.44381840D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99369 0.06516 -0.03433 -0.02453 Iteration 1 RMS(Cart)= 0.00034407 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00000 0.00002 0.00001 2.54500 R2 2.75579 0.00000 0.00000 0.00000 0.00001 2.75580 R3 2.05728 0.00001 0.00001 0.00002 0.00003 2.05731 R4 2.78440 0.00001 0.00002 -0.00001 0.00001 2.78441 R5 2.05973 0.00001 -0.00003 0.00004 0.00002 2.05975 R6 2.81092 -0.00001 0.00003 -0.00006 -0.00003 2.81089 R7 2.53881 0.00002 0.00000 0.00004 0.00004 2.53885 R8 2.78444 -0.00001 0.00001 -0.00004 -0.00003 2.78441 R9 2.53882 0.00000 0.00000 0.00003 0.00003 2.53885 R10 2.54499 0.00000 -0.00001 0.00002 0.00001 2.54500 R11 2.05975 0.00000 0.00000 0.00002 0.00002 2.05976 R12 2.05732 0.00000 -0.00002 -0.00001 -0.00003 2.05729 R13 2.04068 0.00002 -0.00005 0.00010 0.00006 2.04074 R14 2.03998 0.00000 -0.00005 0.00003 -0.00002 2.03995 R15 2.04075 0.00000 -0.00002 0.00002 0.00000 2.04076 R16 2.03999 0.00000 -0.00004 0.00002 -0.00002 2.03997 A1 2.10618 0.00000 0.00004 -0.00003 0.00001 2.10619 A2 2.12951 0.00000 -0.00001 0.00001 -0.00001 2.12951 A3 2.04749 0.00000 -0.00002 0.00002 0.00000 2.04749 A4 2.13155 0.00000 -0.00001 0.00001 0.00000 2.13156 A5 2.12092 0.00000 -0.00001 0.00001 0.00000 2.12092 A6 2.03070 0.00000 0.00001 -0.00002 -0.00001 2.03069 A7 2.04396 0.00000 -0.00002 0.00003 0.00001 2.04397 A8 2.09698 -0.00001 0.00002 -0.00004 -0.00002 2.09696 A9 2.14222 0.00000 0.00000 0.00002 0.00001 2.14224 A10 2.04397 0.00000 0.00002 0.00001 0.00002 2.04399 A11 2.14225 0.00000 -0.00001 0.00000 0.00000 2.14224 A12 2.09695 0.00000 -0.00001 -0.00001 -0.00002 2.09693 A13 2.13154 0.00000 0.00001 0.00001 0.00003 2.13157 A14 2.03068 0.00000 -0.00001 0.00000 -0.00001 2.03067 A15 2.12095 0.00000 -0.00001 -0.00001 -0.00002 2.12093 A16 2.10618 0.00000 -0.00003 0.00000 -0.00003 2.10615 A17 2.04750 0.00000 0.00001 -0.00001 0.00000 2.04751 A18 2.12950 0.00000 0.00002 0.00001 0.00002 2.12952 A19 2.15877 -0.00001 -0.00009 -0.00003 -0.00012 2.15866 A20 2.15349 -0.00001 0.00000 -0.00009 -0.00009 2.15340 A21 1.97092 0.00002 0.00009 0.00012 0.00020 1.97113 A22 2.15886 -0.00002 -0.00008 -0.00011 -0.00019 2.15867 A23 2.15351 -0.00001 -0.00007 -0.00006 -0.00013 2.15339 A24 1.97081 0.00003 0.00015 0.00017 0.00032 1.97112 D1 -0.00449 0.00000 0.00009 -0.00011 -0.00002 -0.00451 D2 -3.14051 0.00000 -0.00004 0.00002 -0.00001 -3.14053 D3 3.13626 0.00000 0.00005 0.00022 0.00027 3.13653 D4 0.00024 0.00000 -0.00008 0.00035 0.00027 0.00052 D5 -0.02554 0.00001 -0.00007 0.00030 0.00024 -0.02530 D6 3.11696 0.00000 -0.00011 -0.00006 -0.00017 3.11679 D7 3.11685 0.00000 -0.00003 -0.00001 -0.00004 3.11681 D8 -0.02383 -0.00001 -0.00007 -0.00037 -0.00044 -0.02428 D9 0.06036 0.00000 -0.00014 -0.00026 -0.00041 0.05995 D10 -3.07427 0.00000 -0.00010 -0.00026 -0.00037 -3.07464 D11 -3.08653 0.00000 -0.00002 -0.00039 -0.00041 -3.08694 D12 0.06202 0.00000 0.00002 -0.00039 -0.00037 0.06165 D13 -0.08514 0.00001 0.00016 0.00044 0.00061 -0.08453 D14 3.04943 0.00001 -0.00004 0.00052 0.00047 3.04990 D15 3.04929 0.00001 0.00012 0.00045 0.00057 3.04986 D16 -0.09933 0.00000 -0.00008 0.00052 0.00043 -0.09889 D17 3.13130 0.00000 0.00004 -0.00003 0.00001 3.13131 D18 -0.00775 -0.00001 -0.00008 -0.00005 -0.00013 -0.00788 D19 -0.00292 0.00000 0.00008 -0.00003 0.00005 -0.00287 D20 3.14121 0.00000 -0.00004 -0.00005 -0.00009 3.14112 D21 0.06026 -0.00001 -0.00014 -0.00028 -0.00042 0.05984 D22 -3.08700 0.00000 0.00007 -0.00006 0.00001 -3.08700 D23 -3.07449 0.00000 0.00006 -0.00035 -0.00029 -3.07478 D24 0.06143 0.00001 0.00027 -0.00013 0.00014 0.06157 D25 -0.00305 0.00001 0.00047 -0.00014 0.00033 -0.00272 D26 3.14111 0.00000 0.00027 -0.00007 0.00019 3.14130 D27 3.13131 0.00000 0.00026 -0.00007 0.00019 3.13150 D28 -0.00772 -0.00001 0.00005 0.00000 0.00006 -0.00767 D29 -0.00439 0.00000 0.00009 -0.00010 0.00000 -0.00440 D30 3.13625 0.00001 0.00014 0.00028 0.00043 3.13667 D31 -3.14002 -0.00001 -0.00013 -0.00032 -0.00045 -3.14047 D32 0.00062 0.00000 -0.00008 0.00006 -0.00003 0.00059 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.470861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6755 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0121 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.129 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5197 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3506 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1104 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.148 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7404 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1106 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7418 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1464 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1283 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3494 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5215 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6751 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3134 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0115 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6886 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.3857 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9255 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6937 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.3872 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2573 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9381 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6947 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0139 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4633 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.5887 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.5824 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.3656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.4583 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.1427 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -176.8454 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.5537 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.878 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7192 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.7117 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -5.6911 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4102 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -0.4443 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.1674 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 179.9781 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.4529 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -176.8723 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -176.1553 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 3.5195 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -0.1745 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 179.9722 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 179.4109 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -0.4424 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.2518 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.6937 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9099 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155207 0.180925 -0.624813 2 6 0 2.455119 1.155193 -0.012923 3 6 0 1.227633 0.875536 0.752651 4 6 0 0.826349 -0.549881 0.893171 5 6 0 1.627630 -1.548107 0.163387 6 6 0 2.720666 -1.208927 -0.546522 7 1 0 -0.393553 1.747192 1.844668 8 1 0 4.059249 0.390335 -1.194064 9 1 0 2.766772 2.198436 -0.063267 10 6 0 0.517779 1.885808 1.282172 11 6 0 -0.211293 -0.941271 1.651503 12 1 0 1.291361 -2.582607 0.232439 13 1 0 3.314136 -1.948740 -1.081034 14 1 0 -0.830377 -0.260712 2.217012 15 1 0 0.799423 2.923567 1.186925 16 1 0 -0.511826 -1.972361 1.760555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.468893 1.473443 0.000000 4 C 2.874358 2.526099 1.487476 0.000000 5 C 2.438094 2.832605 2.526118 1.473463 0.000000 6 C 1.458302 2.438095 2.874367 2.468906 1.346752 7 H 4.598394 3.451962 2.140217 2.769486 4.215553 8 H 1.088665 2.133854 3.470327 3.961338 3.393081 9 H 2.129922 1.089963 2.187405 3.497608 3.922448 10 C 3.674131 2.442203 1.343478 2.485782 3.778256 11 C 4.215953 3.778257 2.485805 1.343486 2.442207 12 H 3.441789 3.922459 3.497632 2.187414 1.089970 13 H 2.183775 3.393107 3.961368 3.470358 2.133868 14 H 4.914865 4.215671 2.769624 2.140307 3.452037 15 H 4.044032 2.703352 2.136911 3.485951 4.661483 16 H 4.875833 4.661500 3.485986 2.136941 2.703370 6 7 8 9 10 6 C 0.000000 7 H 4.914753 0.000000 8 H 2.183748 5.558993 0.000000 9 H 3.441771 3.719072 2.493677 0.000000 10 C 4.215948 1.079881 4.572766 2.639302 0.000000 11 C 3.674144 2.701549 5.301693 4.654790 2.942843 12 H 2.129950 4.917864 4.305171 5.012250 4.654793 13 H 1.088685 5.997217 2.457487 4.305175 5.301709 14 H 4.598493 2.088333 5.997311 4.917984 2.701666 15 H 4.875810 1.799910 4.765799 2.441159 1.079509 16 H 4.044062 3.722384 5.933534 5.609909 4.021741 11 12 13 14 15 11 C 0.000000 12 H 2.639261 0.000000 13 H 4.572790 2.493716 0.000000 14 H 1.079920 3.719073 5.559095 0.000000 15 H 4.021735 5.609902 5.933532 3.722494 0.000000 16 H 1.079518 2.441111 4.765834 1.799880 5.100836 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 1.848086 0.728403 0.032505 2 6 0 0.689888 1.415464 0.048465 3 6 0 -0.620492 0.743747 -0.003839 4 6 0 -0.620517 -0.743709 0.003908 5 6 0 0.689854 -1.415484 -0.048423 6 6 0 1.848072 -0.728446 -0.032593 7 1 0 -2.737556 1.037990 -0.113348 8 1 0 2.815320 1.226906 0.066318 9 1 0 0.673853 2.504275 0.095909 10 6 0 -1.749123 1.470062 -0.063784 11 6 0 -1.749168 -1.470018 0.063727 12 1 0 0.673762 -2.504322 -0.095409 13 1 0 2.815305 -1.226993 -0.066410 14 1 0 -2.737670 -1.038008 0.113297 15 1 0 -1.761265 2.549486 -0.069665 16 1 0 -1.761354 -2.549451 0.069515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158852 2.3559152 1.3615450 ********************************************************************** 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 -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 2 1PX -0.11566 -0.02831 0.08439 -0.07222 0.19085 3 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 4 1PZ -0.00312 -0.00292 -0.00307 0.00792 -0.00441 5 2 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 6 1PX -0.00340 0.17982 0.03895 0.19254 0.15738 7 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 8 1PZ -0.00539 0.00045 0.00317 0.00417 0.00089 9 3 C 1S 0.39201 -0.30107 -0.30427 -0.14460 -0.16580 10 1PX 0.05133 0.18257 -0.00279 0.16514 -0.24520 11 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 12 1PZ 0.00054 0.00491 0.00179 0.01122 -0.00894 13 4 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 14 1PX 0.05133 0.18255 0.00275 -0.16515 -0.24520 15 1PY 0.04436 -0.01654 -0.20399 -0.09591 -0.06985 16 1PZ -0.00055 -0.00490 0.00179 0.01121 0.00893 17 5 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 18 1PX -0.00339 0.17979 -0.03899 -0.19257 0.15735 19 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 20 1PZ 0.00540 -0.00045 0.00318 0.00416 -0.00092 21 6 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 22 1PX -0.11565 -0.02832 -0.08440 0.07222 0.19085 23 1PY 0.04666 0.06052 -0.11960 0.18950 0.12393 24 1PZ 0.00313 0.00293 -0.00306 0.00790 0.00439 25 7 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 26 8 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 27 9 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 28 10 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 29 1PX 0.08802 -0.06598 -0.11053 -0.03677 -0.10939 30 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 31 1PZ 0.00441 -0.00503 -0.00518 -0.00078 -0.00390 32 11 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 33 1PX 0.08801 -0.06596 0.11055 0.03679 -0.10938 34 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 35 1PZ -0.00441 0.00502 -0.00517 -0.00078 0.00389 36 12 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 37 13 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 38 14 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 39 15 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 40 16 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09108 0.23927 0.02934 0.02952 -0.18580 2 1PX -0.10722 0.08574 0.35347 0.11392 -0.14367 3 1PY 0.20431 0.14431 0.14061 -0.30535 -0.08094 4 1PZ 0.00731 0.00802 0.00813 -0.01454 -0.00193 5 2 C 1S 0.27472 -0.14257 0.00900 -0.07153 0.17386 6 1PX 0.03771 0.28532 -0.06571 -0.28431 -0.02467 7 1PY 0.20843 -0.01833 0.28358 -0.09772 0.21934 8 1PZ 0.00674 0.00239 0.00998 -0.01363 0.01630 9 3 C 1S -0.22557 -0.19681 0.09976 0.02581 -0.21243 10 1PX 0.03468 -0.16330 -0.13714 0.16979 0.14786 11 1PY 0.30879 -0.11183 0.08390 0.25974 -0.08044 12 1PZ 0.00046 -0.01405 -0.00005 0.00074 0.02016 13 4 C 1S -0.22559 0.19680 0.09977 0.02579 0.21242 14 1PX 0.03467 0.16330 -0.13715 0.16980 -0.14786 15 1PY -0.30878 -0.11185 -0.08389 -0.25974 -0.08048 16 1PZ -0.00046 -0.01404 0.00008 -0.00077 0.02013 17 5 C 1S 0.27472 0.14260 0.00899 -0.07150 -0.17387 18 1PX 0.03772 -0.28531 -0.06570 -0.28432 0.02466 19 1PY -0.20843 -0.01834 -0.28356 0.09769 0.21937 20 1PZ -0.00669 0.00242 -0.00990 0.01360 0.01621 21 6 C 1S -0.09107 -0.23929 0.02936 0.02949 0.18581 22 1PX -0.10722 -0.08575 0.35347 0.11390 0.14365 23 1PY -0.20432 0.14428 -0.14062 0.30536 -0.08090 24 1PZ -0.00729 0.00802 -0.00812 0.01450 -0.00196 25 7 H 1S 0.07734 0.21254 -0.18252 -0.18039 0.11086 26 8 H 1S -0.04310 0.19645 0.26441 -0.00903 -0.20765 27 9 H 1S 0.25026 -0.07874 0.18721 -0.08928 0.24439 28 10 C 1S 0.17172 0.25585 -0.08936 0.03247 0.03326 29 1PX -0.05833 -0.21568 0.25864 0.18689 -0.26401 30 1PY 0.17945 0.06720 -0.09580 0.28983 0.24899 31 1PZ -0.00353 -0.01438 0.01611 0.00430 -0.00903 32 11 C 1S 0.17173 -0.25587 -0.08935 0.03246 -0.03325 33 1PX -0.05835 0.21569 0.25864 0.18685 0.26404 34 1PY -0.17945 0.06721 0.09582 -0.28981 0.24896 35 1PZ 0.00352 -0.01436 -0.01607 -0.00432 -0.00900 36 12 H 1S 0.25026 0.07877 0.18720 -0.08923 -0.24442 37 13 H 1S -0.04309 -0.19646 0.26442 -0.00908 0.20762 38 14 H 1S 0.07735 -0.21255 -0.18252 -0.18036 -0.11089 39 15 H 1S 0.18712 0.16627 -0.10516 0.19872 0.19283 40 16 H 1S 0.18713 -0.16628 -0.10518 0.19870 -0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S -0.02952 0.05114 0.06371 0.00013 0.01597 2 1PX 0.30953 -0.27996 0.13609 -0.00829 0.01257 3 1PY 0.02542 -0.07313 0.01458 -0.01675 -0.39514 4 1PZ 0.01559 -0.00788 0.03809 0.35404 -0.01786 5 2 C 1S -0.06609 -0.02586 -0.07043 0.00604 0.07014 6 1PX -0.03341 0.20803 -0.10520 -0.00943 -0.19865 7 1PY 0.45358 -0.05451 -0.10890 -0.02203 0.16547 8 1PZ 0.02792 -0.00611 0.03158 0.36151 0.00493 9 3 C 1S -0.04400 -0.05545 -0.00859 0.01160 -0.06543 10 1PX -0.17421 -0.31458 0.14892 -0.01774 0.01625 11 1PY 0.01946 0.23726 0.04275 -0.00194 0.17548 12 1PZ 0.00371 -0.01444 0.06167 0.40638 0.00496 13 4 C 1S 0.04401 -0.05546 0.00861 -0.01178 -0.06540 14 1PX 0.17423 -0.31457 -0.14894 0.01764 0.01613 15 1PY 0.01949 -0.23724 0.04284 -0.00238 -0.17547 16 1PZ 0.00367 0.01428 0.06169 0.40635 -0.00599 17 5 C 1S 0.06609 -0.02585 0.07041 -0.00592 0.07017 18 1PX 0.03341 0.20803 0.10528 0.00904 -0.19862 19 1PY 0.45358 0.05454 -0.10887 -0.02241 -0.16543 20 1PZ 0.02776 0.00595 0.03163 0.36148 -0.00579 21 6 C 1S 0.02951 0.05113 -0.06371 -0.00007 0.01596 22 1PX -0.30951 -0.27999 -0.13611 0.00821 0.01250 23 1PY 0.02542 0.07315 0.01448 -0.01559 0.39519 24 1PZ 0.01556 0.00778 0.03811 0.35408 0.01694 25 7 H 1S -0.09675 -0.18687 -0.24369 0.04378 0.18433 26 8 H 1S 0.19308 -0.18407 0.13423 -0.00297 -0.12269 27 9 H 1S 0.29566 -0.06040 -0.10612 -0.00306 0.16485 28 10 C 1S -0.02286 0.02319 -0.03831 0.00842 -0.02856 29 1PX 0.14644 0.33668 0.17059 -0.05041 -0.13775 30 1PY -0.02907 -0.12043 0.45269 -0.06109 -0.29289 31 1PZ 0.01531 0.01855 0.04214 0.25980 -0.00106 32 11 C 1S 0.02286 0.02321 0.03833 -0.00848 -0.02852 33 1PX -0.14646 0.33663 -0.17059 0.05017 -0.13789 34 1PY -0.02909 0.12044 0.45264 -0.06041 0.29314 35 1PZ 0.01527 -0.01859 0.04219 0.25978 0.00042 36 12 H 1S -0.29566 -0.06041 0.10609 0.00351 0.16487 37 13 H 1S -0.19307 -0.18409 -0.13421 0.00253 -0.12275 38 14 H 1S 0.09676 -0.18684 0.24367 -0.04340 0.18447 39 15 H 1S -0.02564 -0.08327 0.30511 -0.04183 -0.23246 40 16 H 1S 0.02566 -0.08327 -0.30506 0.04128 -0.23263 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S -0.02581 0.01996 -0.00161 0.00068 -0.00034 2 1PX -0.29277 -0.06135 -0.00025 -0.00154 -0.00204 3 1PY 0.00697 -0.28002 -0.02125 0.00770 -0.01619 4 1PZ 0.02347 0.00393 0.44326 0.26154 0.32244 5 2 C 1S -0.02308 -0.02995 0.00394 0.00282 -0.00116 6 1PX 0.34148 0.11486 -0.01133 -0.01626 -0.00404 7 1PY 0.04864 0.28811 -0.01167 -0.04301 -0.01228 8 1PZ 0.03050 0.04553 0.22431 0.42708 0.36649 9 3 C 1S -0.06372 0.02313 0.00032 -0.00261 -0.00194 10 1PX -0.29220 -0.12301 0.02313 -0.00646 0.00750 11 1PY -0.01303 -0.37057 -0.00173 0.03110 0.00271 12 1PZ 0.00288 0.02387 -0.36014 0.34846 -0.23232 13 4 C 1S 0.06372 0.02312 -0.00034 -0.00264 -0.00195 14 1PX 0.29217 -0.12307 -0.02309 -0.00648 0.00748 15 1PY -0.01296 0.37058 -0.00178 -0.03110 -0.00274 16 1PZ 0.00291 -0.02406 -0.35980 -0.34881 0.23232 17 5 C 1S 0.02308 -0.02995 -0.00396 0.00287 -0.00113 18 1PX -0.34147 0.11492 0.01133 -0.01631 -0.00406 19 1PY 0.04857 -0.28814 -0.01159 0.04283 0.01218 20 1PZ 0.03053 -0.04551 0.22473 -0.42688 -0.36649 21 6 C 1S 0.02582 0.01996 0.00159 0.00066 -0.00035 22 1PX 0.29276 -0.06140 0.00029 -0.00151 -0.00205 23 1PY 0.00706 0.28002 -0.02128 -0.00774 0.01616 24 1PZ 0.02347 -0.00397 0.44351 -0.26112 -0.32245 25 7 H 1S -0.21011 -0.11619 -0.00216 0.00402 -0.00038 26 8 H 1S -0.23265 -0.14877 0.00245 0.01024 0.00069 27 9 H 1S 0.02505 0.24010 0.00127 -0.02063 0.00289 28 10 C 1S 0.03728 -0.02470 -0.00349 0.00205 0.00361 29 1PX 0.30257 0.02239 0.01689 -0.01569 0.02697 30 1PY 0.06833 0.20375 0.00600 -0.00642 -0.00634 31 1PZ 0.03023 0.02334 -0.34916 0.35163 -0.45436 32 11 C 1S -0.03729 -0.02469 0.00350 0.00205 0.00360 33 1PX -0.30258 0.02245 -0.01685 -0.01572 0.02694 34 1PY 0.06831 -0.20377 0.00607 0.00649 0.00629 35 1PZ 0.03024 -0.02354 -0.34880 -0.35197 0.45437 36 12 H 1S -0.02497 0.24011 -0.00129 -0.02059 0.00288 37 13 H 1S 0.23261 -0.14882 -0.00243 0.01025 0.00068 38 14 H 1S 0.21011 -0.11624 0.00218 0.00404 -0.00037 39 15 H 1S 0.07464 0.16785 0.00446 -0.00741 -0.00189 40 16 H 1S -0.07463 0.16787 -0.00449 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0.04651 15 1PY 0.12616 -0.12614 -0.10244 0.13564 0.04857 16 1PZ -0.01778 0.00774 0.00647 0.00346 -0.00161 17 5 C 1S -0.17975 0.12872 -0.10276 0.24056 -0.24859 18 1PX -0.03977 0.18379 0.09862 -0.02909 -0.07273 19 1PY 0.10640 0.07672 0.31628 -0.10095 0.15709 20 1PZ 0.00865 0.00017 0.01084 -0.00345 0.00799 21 6 C 1S -0.12926 -0.30583 -0.08731 -0.07695 -0.08844 22 1PX -0.24357 -0.04424 0.06937 0.02624 -0.26000 23 1PY 0.06917 0.11260 0.03276 0.07206 -0.10032 24 1PZ 0.00575 0.00569 0.00128 0.00247 -0.00219 25 7 H 1S 0.08012 0.11829 0.14242 0.34356 -0.24229 26 8 H 1S 0.33534 -0.30899 0.01556 0.06381 -0.21747 27 9 H 1S 0.24073 0.02294 0.36111 -0.25992 -0.30975 28 10 C 1S 0.10928 0.09416 -0.07825 -0.01945 -0.01442 29 1PX 0.25989 0.27752 -0.04657 0.30386 -0.18327 30 1PY -0.15128 -0.15863 0.30782 0.23802 -0.19589 31 1PZ 0.01060 0.01674 -0.00454 0.01456 -0.00909 32 11 C 1S 0.10923 -0.09416 -0.07834 -0.01947 0.01442 33 1PX 0.25977 -0.27753 -0.04647 0.30447 0.18260 34 1PY 0.15121 -0.15852 -0.30813 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1S 0.84173 39 15 H 1S 0.84359 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.853864 0.000000 0.000000 0.000000 14 H 0.000000 0.841727 0.000000 0.000000 15 H 0.000000 0.000000 0.843589 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.138156 2 C -0.169425 3 C 0.062105 4 C 0.062111 5 C -0.169421 6 C -0.138164 7 H 0.158269 8 H 0.146133 9 H 0.150779 10 C -0.366114 11 C -0.366125 12 H 0.150779 13 H 0.146136 14 H 0.158273 15 H 0.156411 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007977 2 C -0.018647 3 C 0.062105 4 C 0.062111 5 C -0.018642 6 C 0.007972 10 C -0.051434 11 C -0.051443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866715975120D+02 E-N=-3.231402620158D+02 KE=-2.480832362728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000023 3 O -0.986841 -0.982647 4 O -0.899665 -0.888745 5 O -0.832840 -0.832125 6 O -0.764025 -0.752246 7 O -0.716725 -0.712577 8 O -0.625552 -0.604281 9 O -0.602079 -0.556388 10 O -0.589483 -0.589898 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503786 -0.506355 14 O -0.489185 -0.472928 15 O -0.483745 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399770 19 O -0.394724 -0.394827 20 O -0.315818 -0.337673 21 V -0.024915 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247919 24 V 0.098080 -0.215804 25 V 0.143745 -0.196628 26 V 0.146546 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188932 31 V 0.201443 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225284 -0.214941 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222027 40 V 0.242768 -0.220052 Total kinetic energy from orbitals=-2.480832362728D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8|XLT15|09-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,3.155207023,0.1809250889,-0.6 248128796|C,2.4551190494,1.1551929661,-0.0129227931|C,1.2276330528,0.8 755355184,0.7526514715|C,0.8263490364,-0.5498805689,0.8931712733|C,1.6 276299966,-1.5481069119,0.1633868048|C,2.7206657184,-1.2089274026,-0.5 465218911|H,-0.3935529735,1.7471924106,1.8446684089|H,4.059248776,0.39 03347286,-1.19406378|H,2.7667723634,2.1984360292,-0.0632669568|C,0.517 7788201,1.885807613,1.2821715126|C,-0.2112931465,-0.9412710485,1.65150 28478|H,1.2913610894,-2.5826070172,0.232438873|H,3.3141364749,-1.94874 04651,-1.0810340181|H,-0.8303774465,-0.2607121752,2.2170119603|H,0.799 4228671,2.9235669717,1.186924919|H,-0.511825701,-1.9723607371,1.760555 2475||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872915|RMSD=8.187e-009| RMSF=1.446e-005|Dipole=0.0755635,-0.0267893,-0.0555491|PG=C01 [X(C8H8) ]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:29:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\xlt150902redoxyle.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.155207023,0.1809250889,-0.6248128796 C,0,2.4551190494,1.1551929661,-0.0129227931 C,0,1.2276330528,0.8755355184,0.7526514715 C,0,0.8263490364,-0.5498805689,0.8931712733 C,0,1.6276299966,-1.5481069119,0.1633868048 C,0,2.7206657184,-1.2089274026,-0.5465218911 H,0,-0.3935529735,1.7471924106,1.8446684089 H,0,4.059248776,0.3903347286,-1.19406378 H,0,2.7667723634,2.1984360292,-0.0632669568 C,0,0.5177788201,1.885807613,1.2821715126 C,0,-0.2112931465,-0.9412710485,1.6515028478 H,0,1.2913610894,-2.5826070172,0.232438873 H,0,3.3141364749,-1.9487404651,-1.0810340181 H,0,-0.8303774465,-0.2607121752,2.2170119603 H,0,0.7994228671,2.9235669717,1.186924919 H,0,-0.511825701,-1.9723607371,1.7605552475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6755 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0121 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3124 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.129 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5197 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3506 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1104 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.148 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7404 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1106 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7418 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1464 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1283 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3494 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5215 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6751 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3134 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0115 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6886 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.3857 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9255 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6937 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.3872 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9189 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2573 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9381 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6947 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0139 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4633 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 178.5887 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 178.5824 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.3656 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.4583 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.1427 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -176.8454 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.5537 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.878 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7192 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.7117 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.6911 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4102 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -0.4443 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.1674 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 179.9781 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.4529 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -176.8723 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -176.1553 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 3.5195 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -0.1745 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 179.9722 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 179.4109 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -0.4424 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.2518 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.6937 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9099 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0356 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 3.155207 0.180925 -0.624813 2 6 0 2.455119 1.155193 -0.012923 3 6 0 1.227633 0.875536 0.752651 4 6 0 0.826349 -0.549881 0.893171 5 6 0 1.627630 -1.548107 0.163387 6 6 0 2.720666 -1.208927 -0.546522 7 1 0 -0.393553 1.747192 1.844668 8 1 0 4.059249 0.390335 -1.194064 9 1 0 2.766772 2.198436 -0.063267 10 6 0 0.517779 1.885808 1.282172 11 6 0 -0.211293 -0.941271 1.651503 12 1 0 1.291361 -2.582607 0.232439 13 1 0 3.314136 -1.948740 -1.081034 14 1 0 -0.830377 -0.260712 2.217012 15 1 0 0.799423 2.923567 1.186925 16 1 0 -0.511826 -1.972361 1.760555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.468893 1.473443 0.000000 4 C 2.874358 2.526099 1.487476 0.000000 5 C 2.438094 2.832605 2.526118 1.473463 0.000000 6 C 1.458302 2.438095 2.874367 2.468906 1.346752 7 H 4.598394 3.451962 2.140217 2.769486 4.215553 8 H 1.088665 2.133854 3.470327 3.961338 3.393081 9 H 2.129922 1.089963 2.187405 3.497608 3.922448 10 C 3.674131 2.442203 1.343478 2.485782 3.778256 11 C 4.215953 3.778257 2.485805 1.343486 2.442207 12 H 3.441789 3.922459 3.497632 2.187414 1.089970 13 H 2.183775 3.393107 3.961368 3.470358 2.133868 14 H 4.914865 4.215671 2.769624 2.140307 3.452037 15 H 4.044032 2.703352 2.136911 3.485951 4.661483 16 H 4.875833 4.661500 3.485986 2.136941 2.703370 6 7 8 9 10 6 C 0.000000 7 H 4.914753 0.000000 8 H 2.183748 5.558993 0.000000 9 H 3.441771 3.719072 2.493677 0.000000 10 C 4.215948 1.079881 4.572766 2.639302 0.000000 11 C 3.674144 2.701549 5.301693 4.654790 2.942843 12 H 2.129950 4.917864 4.305171 5.012250 4.654793 13 H 1.088685 5.997217 2.457487 4.305175 5.301709 14 H 4.598493 2.088333 5.997311 4.917984 2.701666 15 H 4.875810 1.799910 4.765799 2.441159 1.079509 16 H 4.044062 3.722384 5.933534 5.609909 4.021741 11 12 13 14 15 11 C 0.000000 12 H 2.639261 0.000000 13 H 4.572790 2.493716 0.000000 14 H 1.079920 3.719073 5.559095 0.000000 15 H 4.021735 5.609902 5.933532 3.722494 0.000000 16 H 1.079518 2.441111 4.765834 1.799880 5.100836 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 1.848086 0.728403 0.032505 2 6 0 0.689888 1.415464 0.048465 3 6 0 -0.620492 0.743747 -0.003839 4 6 0 -0.620517 -0.743709 0.003908 5 6 0 0.689854 -1.415484 -0.048423 6 6 0 1.848072 -0.728446 -0.032593 7 1 0 -2.737556 1.037990 -0.113348 8 1 0 2.815320 1.226906 0.066318 9 1 0 0.673853 2.504275 0.095909 10 6 0 -1.749123 1.470062 -0.063784 11 6 0 -1.749168 -1.470018 0.063727 12 1 0 0.673762 -2.504322 -0.095409 13 1 0 2.815305 -1.226993 -0.066410 14 1 0 -2.737670 -1.038008 0.113297 15 1 0 -1.761265 2.549486 -0.069665 16 1 0 -1.761354 -2.549451 0.069515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158852 2.3559152 1.3615450 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.492376654819 1.376481916784 0.061426024715 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 1.303699366564 2.674839178495 0.091584943031 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 -1.172559474945 1.405478504109 -0.007254613122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172607186939 -1.405406184440 0.007384283286 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.303635102876 -2.674877104008 -0.091506589926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.492349151031 -1.376562889682 -0.061592511974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.173230663570 1.961516299495 -0.214196141534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.320183936283 2.318516798042 0.125323460086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.273398373472 4.732394602192 0.181241664991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.305363025521 2.778014088174 -0.120533980759 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 32 - 35 -3.305447549060 -2.777930591971 0.120426864692 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 36 - 36 1.273224952142 -4.732483290249 -0.180296184265 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 37 - 37 5.320155568261 -2.318681679053 -0.125497148056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.173446560839 -1.961551600350 0.214100842342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.328307839349 4.817831217452 -0.131647547210 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 -3.328475999349 -4.817763852288 0.131364533993 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 186.6715975120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\xlt150902redoxyle.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) = 0.872914641639E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 2 1PX -0.11566 -0.02831 0.08439 -0.07222 0.19085 3 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 4 1PZ -0.00312 -0.00292 -0.00307 0.00792 -0.00441 5 2 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 6 1PX -0.00340 0.17982 0.03895 0.19254 0.15738 7 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 8 1PZ -0.00539 0.00045 0.00317 0.00417 0.00089 9 3 C 1S 0.39201 -0.30107 -0.30427 -0.14460 -0.16580 10 1PX 0.05133 0.18257 -0.00279 0.16514 -0.24520 11 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 12 1PZ 0.00054 0.00491 0.00179 0.01122 -0.00894 13 4 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 14 1PX 0.05133 0.18255 0.00275 -0.16515 -0.24520 15 1PY 0.04436 -0.01654 -0.20399 -0.09591 -0.06985 16 1PZ -0.00055 -0.00490 0.00179 0.01121 0.00893 17 5 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 18 1PX -0.00339 0.17979 -0.03899 -0.19257 0.15735 19 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 20 1PZ 0.00540 -0.00045 0.00318 0.00416 -0.00092 21 6 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 22 1PX -0.11565 -0.02832 -0.08440 0.07222 0.19085 23 1PY 0.04666 0.06052 -0.11960 0.18950 0.12393 24 1PZ 0.00313 0.00293 -0.00306 0.00790 0.00439 25 7 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 26 8 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 27 9 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 28 10 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 29 1PX 0.08802 -0.06598 -0.11053 -0.03677 -0.10939 30 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 31 1PZ 0.00441 -0.00503 -0.00518 -0.00078 -0.00390 32 11 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 33 1PX 0.08801 -0.06596 0.11055 0.03679 -0.10938 34 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 35 1PZ -0.00441 0.00502 -0.00517 -0.00078 0.00389 36 12 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 37 13 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 38 14 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 39 15 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 40 16 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09108 0.23927 0.02934 0.02952 -0.18580 2 1PX -0.10722 0.08574 0.35347 0.11392 -0.14367 3 1PY 0.20431 0.14431 0.14061 -0.30535 -0.08094 4 1PZ 0.00731 0.00802 0.00813 -0.01454 -0.00193 5 2 C 1S 0.27472 -0.14257 0.00900 -0.07153 0.17386 6 1PX 0.03771 0.28532 -0.06571 -0.28431 -0.02467 7 1PY 0.20843 -0.01833 0.28358 -0.09772 0.21934 8 1PZ 0.00674 0.00239 0.00998 -0.01363 0.01630 9 3 C 1S -0.22557 -0.19681 0.09976 0.02581 -0.21243 10 1PX 0.03468 -0.16330 -0.13714 0.16979 0.14786 11 1PY 0.30879 -0.11183 0.08390 0.25974 -0.08044 12 1PZ 0.00046 -0.01405 -0.00005 0.00074 0.02016 13 4 C 1S -0.22559 0.19680 0.09977 0.02579 0.21242 14 1PX 0.03467 0.16330 -0.13715 0.16980 -0.14786 15 1PY -0.30878 -0.11185 -0.08389 -0.25974 -0.08048 16 1PZ -0.00046 -0.01404 0.00008 -0.00077 0.02013 17 5 C 1S 0.27472 0.14260 0.00899 -0.07150 -0.17387 18 1PX 0.03772 -0.28531 -0.06570 -0.28432 0.02466 19 1PY -0.20843 -0.01834 -0.28356 0.09769 0.21937 20 1PZ -0.00669 0.00242 -0.00990 0.01360 0.01621 21 6 C 1S -0.09107 -0.23929 0.02936 0.02949 0.18581 22 1PX -0.10722 -0.08575 0.35347 0.11390 0.14365 23 1PY -0.20432 0.14428 -0.14062 0.30536 -0.08090 24 1PZ -0.00729 0.00802 -0.00812 0.01450 -0.00196 25 7 H 1S 0.07734 0.21254 -0.18252 -0.18039 0.11086 26 8 H 1S -0.04310 0.19645 0.26441 -0.00903 -0.20765 27 9 H 1S 0.25026 -0.07874 0.18721 -0.08928 0.24439 28 10 C 1S 0.17172 0.25585 -0.08936 0.03247 0.03326 29 1PX -0.05833 -0.21568 0.25864 0.18689 -0.26401 30 1PY 0.17945 0.06720 -0.09580 0.28983 0.24899 31 1PZ -0.00353 -0.01438 0.01611 0.00430 -0.00903 32 11 C 1S 0.17173 -0.25587 -0.08935 0.03246 -0.03325 33 1PX -0.05835 0.21569 0.25864 0.18685 0.26404 34 1PY -0.17945 0.06721 0.09582 -0.28981 0.24896 35 1PZ 0.00352 -0.01436 -0.01607 -0.00432 -0.00900 36 12 H 1S 0.25026 0.07877 0.18720 -0.08923 -0.24442 37 13 H 1S -0.04309 -0.19646 0.26442 -0.00908 0.20762 38 14 H 1S 0.07735 -0.21255 -0.18252 -0.18036 -0.11089 39 15 H 1S 0.18712 0.16627 -0.10516 0.19872 0.19283 40 16 H 1S 0.18713 -0.16628 -0.10518 0.19870 -0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S -0.02952 0.05114 0.06371 0.00013 0.01597 2 1PX 0.30953 -0.27996 0.13609 -0.00829 0.01257 3 1PY 0.02542 -0.07313 0.01458 -0.01675 -0.39514 4 1PZ 0.01559 -0.00788 0.03809 0.35404 -0.01786 5 2 C 1S -0.06609 -0.02586 -0.07043 0.00604 0.07014 6 1PX -0.03341 0.20803 -0.10520 -0.00943 -0.19865 7 1PY 0.45358 -0.05451 -0.10890 -0.02203 0.16547 8 1PZ 0.02792 -0.00611 0.03158 0.36151 0.00493 9 3 C 1S -0.04400 -0.05545 -0.00859 0.01160 -0.06543 10 1PX -0.17421 -0.31458 0.14892 -0.01774 0.01624 11 1PY 0.01946 0.23726 0.04275 -0.00194 0.17548 12 1PZ 0.00371 -0.01444 0.06167 0.40638 0.00496 13 4 C 1S 0.04401 -0.05546 0.00861 -0.01178 -0.06540 14 1PX 0.17423 -0.31457 -0.14894 0.01764 0.01613 15 1PY 0.01949 -0.23724 0.04284 -0.00238 -0.17547 16 1PZ 0.00367 0.01428 0.06169 0.40635 -0.00599 17 5 C 1S 0.06609 -0.02585 0.07041 -0.00592 0.07017 18 1PX 0.03341 0.20803 0.10528 0.00904 -0.19862 19 1PY 0.45358 0.05454 -0.10887 -0.02241 -0.16543 20 1PZ 0.02776 0.00595 0.03163 0.36148 -0.00579 21 6 C 1S 0.02951 0.05113 -0.06371 -0.00007 0.01596 22 1PX -0.30951 -0.27999 -0.13611 0.00821 0.01250 23 1PY 0.02542 0.07315 0.01448 -0.01559 0.39519 24 1PZ 0.01556 0.00778 0.03811 0.35408 0.01694 25 7 H 1S -0.09675 -0.18687 -0.24369 0.04378 0.18433 26 8 H 1S 0.19308 -0.18407 0.13423 -0.00297 -0.12269 27 9 H 1S 0.29566 -0.06040 -0.10612 -0.00306 0.16485 28 10 C 1S -0.02286 0.02319 -0.03831 0.00842 -0.02856 29 1PX 0.14644 0.33668 0.17059 -0.05041 -0.13775 30 1PY -0.02907 -0.12043 0.45269 -0.06109 -0.29289 31 1PZ 0.01531 0.01855 0.04214 0.25980 -0.00106 32 11 C 1S 0.02286 0.02321 0.03833 -0.00848 -0.02852 33 1PX -0.14646 0.33663 -0.17059 0.05017 -0.13789 34 1PY -0.02909 0.12044 0.45264 -0.06041 0.29314 35 1PZ 0.01527 -0.01859 0.04219 0.25978 0.00042 36 12 H 1S -0.29566 -0.06041 0.10609 0.00351 0.16487 37 13 H 1S -0.19307 -0.18409 -0.13421 0.00253 -0.12275 38 14 H 1S 0.09676 -0.18684 0.24367 -0.04340 0.18447 39 15 H 1S -0.02564 -0.08327 0.30511 -0.04183 -0.23246 40 16 H 1S 0.02566 -0.08327 -0.30506 0.04128 -0.23263 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S -0.02581 0.01996 -0.00161 0.00068 -0.00034 2 1PX -0.29277 -0.06135 -0.00025 -0.00154 -0.00204 3 1PY 0.00697 -0.28002 -0.02125 0.00770 -0.01619 4 1PZ 0.02347 0.00393 0.44326 0.26154 0.32244 5 2 C 1S -0.02308 -0.02995 0.00394 0.00282 -0.00116 6 1PX 0.34148 0.11486 -0.01133 -0.01626 -0.00404 7 1PY 0.04864 0.28811 -0.01167 -0.04301 -0.01228 8 1PZ 0.03050 0.04553 0.22431 0.42708 0.36649 9 3 C 1S -0.06372 0.02313 0.00032 -0.00261 -0.00194 10 1PX -0.29220 -0.12301 0.02313 -0.00646 0.00750 11 1PY -0.01303 -0.37057 -0.00173 0.03110 0.00271 12 1PZ 0.00288 0.02387 -0.36014 0.34846 -0.23232 13 4 C 1S 0.06372 0.02312 -0.00034 -0.00264 -0.00195 14 1PX 0.29217 -0.12307 -0.02309 -0.00648 0.00748 15 1PY -0.01296 0.37058 -0.00178 -0.03110 -0.00274 16 1PZ 0.00291 -0.02406 -0.35980 -0.34881 0.23232 17 5 C 1S 0.02308 -0.02995 -0.00396 0.00287 -0.00113 18 1PX -0.34147 0.11492 0.01133 -0.01631 -0.00406 19 1PY 0.04857 -0.28814 -0.01159 0.04283 0.01218 20 1PZ 0.03053 -0.04551 0.22473 -0.42688 -0.36649 21 6 C 1S 0.02582 0.01996 0.00159 0.00066 -0.00035 22 1PX 0.29276 -0.06140 0.00029 -0.00151 -0.00205 23 1PY 0.00706 0.28002 -0.02128 -0.00774 0.01616 24 1PZ 0.02347 -0.00397 0.44351 -0.26112 -0.32245 25 7 H 1S -0.21011 -0.11619 -0.00216 0.00402 -0.00038 26 8 H 1S -0.23265 -0.14877 0.00245 0.01024 0.00069 27 9 H 1S 0.02505 0.24010 0.00127 -0.02063 0.00289 28 10 C 1S 0.03728 -0.02470 -0.00349 0.00205 0.00361 29 1PX 0.30257 0.02239 0.01689 -0.01569 0.02697 30 1PY 0.06833 0.20375 0.00600 -0.00642 -0.00634 31 1PZ 0.03023 0.02334 -0.34916 0.35163 -0.45436 32 11 C 1S -0.03729 -0.02469 0.00350 0.00205 0.00360 33 1PX -0.30258 0.02245 -0.01685 -0.01572 0.02694 34 1PY 0.06831 -0.20377 0.00607 0.00649 0.00629 35 1PZ 0.03024 -0.02354 -0.34880 -0.35197 0.45437 36 12 H 1S -0.02497 0.24011 -0.00129 -0.02059 0.00288 37 13 H 1S 0.23261 -0.14882 -0.00243 0.01025 0.00068 38 14 H 1S 0.21011 -0.11624 0.00218 0.00404 -0.00037 39 15 H 1S 0.07464 0.16785 0.00446 -0.00741 -0.00189 40 16 H 1S -0.07463 0.16787 -0.00449 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1S 0.84173 39 15 H 1S 0.84359 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.853864 0.000000 0.000000 0.000000 14 H 0.000000 0.841727 0.000000 0.000000 15 H 0.000000 0.000000 0.843589 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.138156 2 C -0.169425 3 C 0.062106 4 C 0.062111 5 C -0.169421 6 C -0.138164 7 H 0.158269 8 H 0.146133 9 H 0.150779 10 C -0.366114 11 C -0.366125 12 H 0.150779 13 H 0.146136 14 H 0.158273 15 H 0.156411 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007977 2 C -0.018647 3 C 0.062106 4 C 0.062111 5 C -0.018642 6 C 0.007972 10 C -0.051434 11 C -0.051443 APT charges: 1 1 C -0.153309 2 C -0.193577 3 C 0.072296 4 C 0.072299 5 C -0.193564 6 C -0.153331 7 H 0.165759 8 H 0.178322 9 H 0.172968 10 C -0.463548 11 C -0.463560 12 H 0.172967 13 H 0.178325 14 H 0.165770 15 H 0.221068 16 H 0.221065 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025013 2 C -0.020609 3 C 0.072296 4 C 0.072299 5 C -0.020596 6 C 0.024994 10 C -0.076721 11 C -0.076725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866715975120D+02 E-N=-3.231402620158D+02 KE=-2.480832362749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000023 3 O -0.986841 -0.982647 4 O -0.899665 -0.888745 5 O -0.832840 -0.832125 6 O -0.764025 -0.752246 7 O -0.716725 -0.712577 8 O -0.625552 -0.604281 9 O -0.602079 -0.556388 10 O -0.589483 -0.589898 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503786 -0.506355 14 O -0.489185 -0.472928 15 O -0.483745 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399770 19 O -0.394724 -0.394827 20 O -0.315818 -0.337673 21 V -0.024915 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247919 24 V 0.098080 -0.215804 25 V 0.143745 -0.196628 26 V 0.146546 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188932 31 V 0.201443 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225284 -0.214941 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222027 40 V 0.242768 -0.220052 Total kinetic energy from orbitals=-2.480832362749D+01 Exact polarizability: 107.225 0.000 101.714 0.001 -1.223 13.262 Approx polarizability: 84.661 0.000 65.347 0.000 -0.380 8.573 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 --- -1.9373 -1.3568 -0.7678 0.0153 0.1170 0.2227 Low frequencies --- 14.6965 194.2778 336.6064 Diagonal vibrational polarizability: 2.8304976 2.6685363 10.7894623 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 -- 14.6875 194.2778 336.6064 Red. masses -- 3.1295 3.1777 2.5197 Frc consts -- 0.0004 0.0707 0.1682 IR Inten -- 0.0010 0.8190 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.00 0.01 -0.16 -0.02 0.00 -0.01 2 6 -0.01 -0.01 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 5 6 -0.01 0.01 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 -0.01 0.00 -0.12 0.00 0.01 -0.16 -0.02 0.00 0.01 7 1 0.02 -0.01 -0.40 0.02 0.00 -0.28 -0.01 0.49 -0.01 8 1 -0.01 -0.01 0.24 0.01 0.02 -0.34 -0.03 0.01 -0.03 9 1 -0.01 -0.01 0.35 -0.01 -0.01 0.40 -0.02 -0.03 -0.01 10 6 0.01 0.00 -0.23 0.02 0.00 -0.13 0.09 0.23 0.00 11 6 0.01 0.00 0.23 -0.02 0.00 -0.13 0.09 -0.23 0.00 12 1 -0.01 0.01 -0.35 0.01 -0.01 0.40 -0.02 0.03 0.01 13 1 -0.01 0.01 -0.24 -0.01 0.02 -0.34 -0.03 -0.01 0.03 14 1 0.02 0.01 0.40 -0.02 0.00 -0.28 -0.01 -0.49 0.01 15 1 0.01 0.00 -0.25 0.03 0.00 -0.22 0.36 0.24 0.00 16 1 0.01 0.00 0.25 -0.03 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.4439 408.1037 420.2719 Red. masses -- 2.0946 2.2996 2.9411 Frc consts -- 0.1843 0.2257 0.3061 IR Inten -- 0.0031 8.5937 2.5470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 0.04 0.03 -0.11 0.06 0.02 0.03 3 6 0.00 0.00 -0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 4 6 0.00 0.00 0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 5 6 0.00 0.00 0.09 -0.04 0.03 -0.11 -0.06 0.02 0.03 6 6 0.00 0.01 -0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 -0.02 0.02 0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.04 8 1 0.00 -0.03 0.58 0.04 -0.04 -0.02 0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 0.06 0.04 -0.43 0.21 0.01 0.13 10 6 0.00 0.01 0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 11 6 0.00 -0.01 -0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 12 1 0.00 0.00 0.10 -0.06 0.04 -0.43 -0.21 0.01 0.13 13 1 0.00 0.03 -0.58 -0.04 -0.04 -0.02 -0.03 -0.18 0.00 14 1 -0.02 -0.02 -0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.04 15 1 0.02 0.01 -0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 16 1 0.02 -0.01 0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 7 8 9 A A A Frequencies -- 475.9600 553.4024 576.3440 Red. masses -- 4.5626 6.5687 1.0735 Frc consts -- 0.6090 1.1852 0.2101 IR Inten -- 0.7144 0.8426 12.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 -0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 0.11 0.02 -0.05 0.35 -0.01 0.00 0.00 0.02 3 6 0.19 -0.01 -0.06 0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 -0.01 -0.06 0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 0.11 0.02 -0.05 -0.35 0.01 0.00 0.00 0.02 6 6 -0.17 0.11 0.00 -0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.20 -0.39 -0.03 0.17 -0.02 -0.09 -0.03 0.00 0.48 8 1 0.23 -0.04 0.01 -0.15 -0.20 0.03 0.00 0.00 0.11 9 1 0.08 0.10 0.11 -0.03 0.33 -0.07 -0.01 -0.01 0.25 10 6 0.11 -0.17 0.02 0.16 -0.02 0.01 0.00 0.00 0.01 11 6 -0.11 -0.17 0.02 0.16 0.02 -0.01 0.00 0.00 0.01 12 1 -0.08 0.10 0.11 -0.03 -0.33 0.07 0.01 -0.01 0.25 13 1 -0.23 -0.04 0.01 -0.15 0.20 -0.03 0.00 0.00 0.11 14 1 -0.20 -0.39 -0.03 0.17 0.02 0.08 0.03 0.00 0.48 15 1 -0.13 -0.18 0.14 0.15 -0.02 0.10 0.02 0.00 -0.43 16 1 0.13 -0.18 0.14 0.15 0.02 -0.10 -0.02 0.00 -0.43 10 11 12 A A A Frequencies -- 595.2758 707.5527 805.0081 Red. masses -- 1.1262 2.6690 1.2928 Frc consts -- 0.2351 0.7872 0.4936 IR Inten -- 0.0464 0.0524 71.1535 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 0.03 0.01 0.05 2 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 0.01 0.00 -0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 4 6 0.01 0.00 0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 5 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 -0.01 0.00 0.04 0.00 0.00 -0.07 -0.03 0.01 0.05 7 1 -0.02 0.00 0.48 0.00 -0.01 0.08 -0.02 0.01 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.03 0.03 -0.59 9 1 -0.01 0.00 0.20 0.02 0.02 -0.48 0.00 0.00 -0.32 10 6 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.01 0.00 12 1 -0.01 0.00 -0.20 0.02 -0.02 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.03 0.03 -0.59 14 1 -0.02 0.00 -0.48 0.00 0.01 -0.08 0.02 0.01 0.16 15 1 0.03 0.00 -0.45 0.01 0.00 -0.43 -0.01 0.01 -0.06 16 1 0.03 0.00 0.45 0.01 0.00 0.43 0.01 0.01 -0.06 13 14 15 A A A Frequencies -- 818.0608 836.8718 895.6904 Red. masses -- 5.3959 3.4442 1.5251 Frc consts -- 2.1276 1.4212 0.7209 IR Inten -- 3.7623 0.7329 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.16 -0.01 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.21 -0.03 0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.03 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.03 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.21 -0.03 0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 0.16 -0.01 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.20 0.21 -0.09 -0.03 -0.11 -0.01 0.00 0.01 -0.10 8 1 0.31 0.04 0.21 0.14 -0.11 0.01 -0.01 -0.02 0.39 9 1 -0.09 -0.20 0.11 0.26 0.15 0.04 -0.01 -0.02 0.56 10 6 -0.14 0.05 -0.01 -0.12 0.15 -0.01 0.00 0.00 0.00 11 6 0.14 0.05 -0.01 -0.12 -0.15 0.01 0.00 0.00 0.00 12 1 0.09 -0.20 0.11 0.26 -0.15 -0.04 -0.01 0.02 -0.56 13 1 -0.31 0.04 0.21 0.14 0.11 -0.01 -0.01 0.02 -0.39 14 1 0.20 0.21 -0.09 -0.03 0.11 0.01 0.00 -0.01 0.10 15 1 -0.01 0.06 0.01 -0.49 0.13 -0.02 0.02 0.00 -0.06 16 1 0.01 0.06 0.01 -0.49 -0.13 0.02 0.02 0.00 0.06 16 17 18 A A A Frequencies -- 951.9405 953.9193 958.8936 Red. masses -- 1.5674 1.5641 1.4506 Frc consts -- 0.8368 0.8386 0.7859 IR Inten -- 6.0304 2.7010 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 2 6 -0.05 -0.08 -0.01 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.01 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 7 1 0.27 -0.45 0.02 0.25 -0.41 0.02 0.02 -0.03 -0.10 8 1 -0.08 0.05 0.02 -0.08 0.16 0.04 0.00 0.03 -0.42 9 1 -0.06 -0.07 0.00 -0.11 -0.08 -0.05 -0.02 -0.03 0.54 10 6 0.09 0.08 0.00 0.07 0.08 0.00 0.01 0.01 0.01 11 6 0.09 -0.08 0.00 -0.07 0.08 0.00 -0.01 0.01 0.01 12 1 -0.05 0.07 0.00 0.11 -0.08 -0.05 0.02 -0.03 0.54 13 1 -0.08 -0.05 -0.01 0.08 0.16 0.04 0.00 0.03 -0.42 14 1 0.27 0.44 -0.02 -0.25 -0.42 0.02 -0.02 -0.03 -0.10 15 1 -0.43 0.04 -0.01 -0.42 0.04 -0.02 -0.03 0.00 -0.03 16 1 -0.43 -0.04 0.01 0.43 0.04 -0.02 0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.7247 1029.1305 1036.7509 Red. masses -- 1.6674 1.3926 1.3613 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.2661 187.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.01 0.01 0.07 -0.03 0.01 0.49 0.03 0.00 -0.48 8 1 -0.01 -0.02 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 0.01 0.02 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.01 0.00 -0.12 -0.01 0.00 0.12 11 6 0.00 0.00 0.01 0.01 0.00 0.12 0.01 0.00 0.12 12 1 0.01 -0.02 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 -0.01 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 14 1 -0.01 -0.01 -0.07 -0.03 -0.01 -0.49 -0.03 0.00 -0.49 15 1 0.00 0.00 0.05 -0.02 0.00 0.49 0.02 0.00 -0.49 16 1 0.00 0.00 -0.05 -0.02 0.00 -0.48 -0.02 0.00 -0.49 22 23 24 A A A Frequencies -- 1098.8532 1163.4522 1194.3767 Red. masses -- 1.8782 1.4189 1.0637 Frc consts -- 1.3362 1.1316 0.8940 IR Inten -- 3.3489 16.1224 3.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.01 -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 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 0.09 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 -0.04 0.01 -0.04 0.08 -0.01 -0.02 0.04 0.00 8 1 -0.03 0.34 0.01 -0.26 0.50 0.02 -0.29 0.56 0.02 9 1 -0.58 0.06 -0.01 0.31 -0.05 0.00 0.30 0.01 0.01 10 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 -0.58 -0.06 0.01 -0.31 -0.05 0.00 0.30 -0.01 -0.01 13 1 -0.03 -0.34 -0.01 0.26 0.50 0.02 -0.29 -0.56 -0.02 14 1 0.03 0.04 -0.01 0.04 0.08 -0.01 -0.02 -0.04 0.00 15 1 -0.07 0.01 0.00 0.23 -0.03 0.01 0.04 0.00 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 -- 1267.5852 1314.8319 1330.3851 Red. masses -- 1.3568 1.2501 1.1737 Frc consts -- 1.2844 1.2733 1.2239 IR Inten -- 0.0150 7.4063 33.0314 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 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 5 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 0.04 -0.08 0.00 0.14 -0.34 0.01 -0.18 0.46 -0.01 8 1 0.00 0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 9 1 0.67 0.04 0.02 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 -0.67 0.04 0.02 -0.16 -0.02 0.00 -0.21 0.02 0.00 13 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 14 1 -0.04 -0.08 0.00 -0.14 -0.34 0.01 -0.18 -0.46 0.01 15 1 -0.14 0.02 -0.01 0.43 0.01 0.02 -0.44 -0.02 -0.02 16 1 0.14 0.02 -0.01 -0.43 0.01 0.02 -0.44 0.02 0.02 28 29 30 A A A Frequencies -- 1354.4716 1377.8991 1414.6663 Red. masses -- 1.5156 1.7692 6.0116 Frc consts -- 1.6382 1.9790 7.0885 IR Inten -- 2.1036 4.1307 23.2480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.01 0.00 0.21 0.01 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 -0.01 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.01 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 -0.01 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 -0.01 0.00 -0.21 -0.01 7 1 0.15 -0.41 0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 8 1 -0.15 0.32 0.01 0.12 -0.12 0.00 0.24 -0.36 -0.02 9 1 -0.20 0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 13 1 0.15 0.32 0.01 0.12 0.12 0.00 0.24 0.36 0.02 14 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 0.34 0.04 0.02 -0.34 -0.04 -0.02 0.23 0.02 0.01 16 1 -0.34 0.04 0.02 -0.34 0.04 0.02 0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1715.8448 1748.8430 1749.1670 Red. masses -- 10.1033 9.4617 9.7364 Frc consts -- 17.5255 17.0498 17.5513 IR Inten -- 0.3213 0.9233 1.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.01 -0.25 0.14 0.00 -0.12 0.11 0.00 2 6 0.40 -0.18 0.00 0.22 -0.11 0.00 0.08 -0.07 0.00 3 6 -0.14 0.07 -0.01 0.29 -0.17 0.01 0.38 -0.31 0.02 4 6 -0.14 -0.07 0.01 -0.33 -0.20 0.02 0.35 0.30 -0.02 5 6 0.40 0.18 0.00 -0.23 -0.11 0.00 0.06 0.06 0.00 6 6 -0.31 -0.30 -0.01 0.26 0.15 0.00 -0.09 -0.10 0.00 7 1 0.03 0.01 0.00 -0.15 -0.09 -0.01 -0.19 -0.10 -0.01 8 1 -0.22 0.05 0.00 -0.04 -0.19 -0.01 -0.08 -0.01 0.00 9 1 -0.04 -0.17 -0.01 0.03 -0.11 0.00 0.11 -0.08 0.00 10 6 0.07 -0.06 0.00 -0.26 0.16 -0.01 -0.32 0.22 -0.02 11 6 0.07 0.06 0.00 0.29 0.18 -0.02 -0.30 -0.20 0.02 12 1 -0.04 0.17 0.01 -0.04 -0.11 0.00 0.11 0.07 0.00 13 1 -0.22 -0.05 0.00 0.05 -0.19 -0.01 -0.08 -0.01 0.00 14 1 0.03 -0.01 0.00 0.17 -0.10 -0.01 -0.17 0.09 0.01 15 1 0.01 -0.06 0.00 0.03 0.16 0.00 -0.02 0.20 0.00 16 1 0.01 0.06 0.00 -0.03 0.18 0.00 -0.02 -0.18 0.00 34 35 36 A A A Frequencies -- 1766.1034 2727.0985 2727.2911 Red. masses -- 9.7989 1.0943 1.0955 Frc consts -- 18.0077 4.7948 4.8011 IR Inten -- 0.0320 38.5854 41.7845 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 -0.01 0.00 0.00 0.01 0.00 3 6 0.30 -0.12 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.30 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.05 0.00 -0.34 -0.12 -0.02 0.60 0.22 0.03 8 1 0.03 0.19 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 9 1 0.10 0.15 0.01 0.00 0.07 0.00 0.00 -0.09 0.00 10 6 -0.19 0.12 -0.01 0.02 0.04 0.00 -0.04 -0.06 0.00 11 6 0.19 0.12 -0.01 -0.04 0.06 0.00 -0.03 0.04 0.00 12 1 -0.10 0.15 0.01 0.00 0.10 0.00 0.00 0.04 0.00 13 1 -0.03 0.19 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 14 1 0.10 -0.05 0.00 0.60 -0.22 -0.03 0.34 -0.12 -0.02 15 1 0.02 0.13 0.00 0.03 -0.33 0.00 -0.05 0.57 -0.01 16 1 -0.02 0.13 0.00 -0.05 -0.57 0.00 -0.03 -0.32 0.00 37 38 39 A A A Frequencies -- 2745.0828 2748.7179 2755.6816 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7506 4.7598 4.8024 IR Inten -- 95.4546 39.9448 100.1047 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 8 1 -0.40 -0.20 -0.01 -0.32 -0.16 -0.01 0.48 0.24 0.02 9 1 -0.01 0.53 0.02 -0.01 0.61 0.03 -0.01 0.44 0.02 10 6 0.00 -0.01 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 0.54 0.02 -0.01 -0.60 -0.03 0.01 0.45 0.02 13 1 0.40 -0.20 -0.01 -0.32 0.16 0.01 -0.49 0.24 0.02 14 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 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 -- 2764.4851 2782.0804 2789.0227 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8082 4.8329 IR Inten -- 189.2105 238.0768 116.5763 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 0.03 0.00 0.43 0.19 0.02 -0.43 -0.19 -0.02 8 1 0.54 0.27 0.02 -0.03 -0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.02 0.00 -0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 12 1 -0.01 -0.35 -0.02 0.00 -0.02 0.00 0.00 -0.06 0.00 13 1 0.54 -0.27 -0.02 0.03 -0.02 0.00 0.06 -0.03 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.02 -0.42 0.18 0.02 15 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.52 0.00 16 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.19579 766.046741325.50973 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00033 Z 0.00000 -0.00033 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) 0.15434 0.11307 0.06534 Rotational constants (GHZ): 3.21589 2.35592 1.36155 Zero-point vibrational energy 325832.0 (Joules/Mol) 77.87572 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.13 279.52 484.30 556.01 587.17 (Kelvin) 604.68 684.80 796.22 829.23 856.47 1018.01 1158.23 1177.01 1204.07 1288.70 1369.63 1372.48 1379.63 1415.36 1480.69 1491.65 1581.00 1673.95 1718.44 1823.77 1891.75 1914.13 1948.78 1982.49 2035.39 2468.71 2516.19 2516.66 2541.03 3923.68 3923.96 3949.56 3954.79 3964.81 3977.47 4002.79 4012.78 Zero-point correction= 0.124103 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091631 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.507 85.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.546 17.633 Vibration 1 0.593 1.986 7.247 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.453 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.303 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.712255D-42 -42.147365 -97.047894 Total V=0 0.862708D+15 14.935864 34.391097 Vib (Bot) 0.631707D-55 -55.199485 -127.101510 Vib (Bot) 1 0.141060D+02 1.149403 2.646599 Vib (Bot) 2 0.102856D+01 0.012229 0.028157 Vib (Bot) 3 0.552818D+00 -0.257418 -0.592727 Vib (Bot) 4 0.465751D+00 -0.331846 -0.764104 Vib (Bot) 5 0.434137D+00 -0.362373 -0.834395 Vib (Bot) 6 0.417713D+00 -0.379122 -0.872962 Vib (Bot) 7 0.352603D+00 -0.452714 -1.042412 Vib (Bot) 8 0.282651D+00 -0.548750 -1.263543 Vib (Bot) 9 0.265362D+00 -0.576161 -1.326661 Vib (Bot) 10 0.252059D+00 -0.598497 -1.378091 Vib (V=0) 0.765145D+02 1.883744 4.337480 Vib (V=0) 1 0.146148D+02 1.164794 2.682037 Vib (V=0) 2 0.164365D+01 0.215809 0.496918 Vib (V=0) 3 0.124539D+01 0.095306 0.219449 Vib (V=0) 4 0.118332D+01 0.073102 0.168323 Vib (V=0) 5 0.116217D+01 0.065271 0.150293 Vib (V=0) 6 0.115152D+01 0.061273 0.141087 Vib (V=0) 7 0.111182D+01 0.046036 0.106002 Vib (V=0) 8 0.107436D+01 0.031151 0.071727 Vib (V=0) 9 0.106605D+01 0.027779 0.063964 Vib (V=0) 10 0.105994D+01 0.025282 0.058213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270223D+06 5.431723 12.507004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009922 -0.000003403 -0.000023792 2 6 -0.000006214 0.000000346 0.000001197 3 6 0.000008874 -0.000031594 0.000012232 4 6 -0.000010073 0.000013513 -0.000027677 5 6 0.000010345 0.000007148 0.000033604 6 6 0.000014526 -0.000010215 0.000012523 7 1 -0.000017651 -0.000016803 0.000013988 8 1 0.000010954 0.000000409 0.000006170 9 1 -0.000000239 0.000010818 -0.000004547 10 6 -0.000005102 0.000034084 -0.000003658 11 6 -0.000016491 -0.000020831 0.000026575 12 1 -0.000006119 -0.000003893 -0.000009588 13 1 -0.000008960 0.000005122 -0.000007390 14 1 0.000008573 0.000020521 -0.000009679 15 1 0.000015560 -0.000001240 -0.000003465 16 1 0.000011939 -0.000003980 -0.000016492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034084 RMS 0.000014456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029725 RMS 0.000007782 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 --- 0.00011 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02337 0.02895 Eigenvalues --- 0.03046 0.04435 0.04447 0.08567 0.08594 Eigenvalues --- 0.10409 0.10602 0.10766 0.10933 0.11203 Eigenvalues --- 0.11216 0.14611 0.14728 0.15331 0.16531 Eigenvalues --- 0.18470 0.26235 0.26376 0.26902 0.26947 Eigenvalues --- 0.27526 0.27966 0.28032 0.28094 0.37851 Eigenvalues --- 0.38712 0.39878 0.42562 0.66330 0.71791 Eigenvalues --- 0.75042 0.76624 Angle between quadratic step and forces= 79.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02531852 RMS(Int)= 0.00014651 Iteration 2 RMS(Cart)= 0.00025368 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00000 0.00001 0.00002 2.54501 R2 2.75579 0.00000 0.00000 -0.00018 -0.00014 2.75565 R3 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R4 2.78440 0.00001 0.00000 -0.00004 -0.00005 2.78435 R5 2.05973 0.00001 0.00000 0.00011 0.00011 2.05984 R6 2.81092 -0.00001 0.00000 -0.00004 -0.00007 2.81085 R7 2.53881 0.00002 0.00000 0.00018 0.00018 2.53899 R8 2.78444 -0.00001 0.00000 -0.00007 -0.00009 2.78435 R9 2.53882 0.00000 0.00000 0.00017 0.00017 2.53899 R10 2.54499 0.00000 0.00000 0.00000 0.00002 2.54501 R11 2.05975 0.00000 0.00000 0.00010 0.00010 2.05984 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04068 0.00002 0.00000 0.00013 0.00013 2.04081 R14 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 R15 2.04075 0.00000 0.00000 0.00006 0.00006 2.04081 R16 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 A1 2.10618 0.00000 0.00000 0.00004 0.00000 2.10619 A2 2.12951 0.00000 0.00000 -0.00008 -0.00006 2.12945 A3 2.04749 0.00000 0.00000 0.00004 0.00006 2.04755 A4 2.13155 0.00000 0.00000 0.00052 0.00044 2.13199 A5 2.12092 0.00000 0.00000 -0.00035 -0.00031 2.12061 A6 2.03070 0.00000 0.00000 -0.00017 -0.00013 2.03057 A7 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A8 2.09698 -0.00001 0.00000 -0.00071 -0.00064 2.09633 A9 2.14222 0.00000 0.00000 0.00007 0.00014 2.14236 A10 2.04397 0.00000 0.00000 0.00065 0.00052 2.04448 A11 2.14225 0.00000 0.00000 0.00005 0.00011 2.14236 A12 2.09695 0.00000 0.00000 -0.00068 -0.00062 2.09633 A13 2.13154 0.00000 0.00000 0.00053 0.00045 2.13199 A14 2.03068 0.00000 0.00000 -0.00015 -0.00011 2.03057 A15 2.12095 0.00000 0.00000 -0.00038 -0.00034 2.12061 A16 2.10618 0.00000 0.00000 0.00004 0.00001 2.10619 A17 2.04750 0.00000 0.00000 0.00003 0.00004 2.04755 A18 2.12950 0.00000 0.00000 -0.00007 -0.00005 2.12945 A19 2.15877 -0.00001 0.00000 -0.00011 -0.00011 2.15867 A20 2.15349 -0.00001 0.00000 -0.00007 -0.00007 2.15341 A21 1.97092 0.00002 0.00000 0.00018 0.00018 1.97110 A22 2.15886 -0.00002 0.00000 -0.00019 -0.00019 2.15867 A23 2.15351 -0.00001 0.00000 -0.00010 -0.00010 2.15341 A24 1.97081 0.00003 0.00000 0.00030 0.00030 1.97110 D1 -0.00449 0.00000 0.00000 0.00188 0.00188 -0.00261 D2 -3.14051 0.00000 0.00000 -0.00034 -0.00034 -3.14086 D3 3.13626 0.00000 0.00000 0.00235 0.00235 3.13861 D4 0.00024 0.00000 0.00000 0.00012 0.00012 0.00036 D5 -0.02554 0.00001 0.00000 0.01043 0.01043 -0.01511 D6 3.11696 0.00000 0.00000 0.00988 0.00988 3.12684 D7 3.11685 0.00000 0.00000 0.00999 0.00999 3.12684 D8 -0.02383 -0.00001 0.00000 0.00944 0.00944 -0.01440 D9 0.06036 0.00000 0.00000 -0.02473 -0.02474 0.03562 D10 -3.07427 0.00000 0.00000 -0.02755 -0.02755 -3.10182 D11 -3.08653 0.00000 0.00000 -0.02262 -0.02262 -3.10915 D12 0.06202 0.00000 0.00000 -0.02543 -0.02543 0.03659 D13 -0.08514 0.00001 0.00000 0.03485 0.03485 -0.05029 D14 3.04943 0.00001 0.00000 0.03761 0.03761 3.08704 D15 3.04929 0.00001 0.00000 0.03775 0.03774 3.08704 D16 -0.09933 0.00000 0.00000 0.04051 0.04051 -0.05882 D17 3.13130 0.00000 0.00000 0.00420 0.00420 3.13550 D18 -0.00775 -0.00001 0.00000 0.00304 0.00304 -0.00471 D19 -0.00292 0.00000 0.00000 0.00122 0.00122 -0.00171 D20 3.14121 0.00000 0.00000 0.00006 0.00006 3.14127 D21 0.06026 -0.00001 0.00000 -0.02464 -0.02464 0.03562 D22 -3.08700 0.00000 0.00000 -0.02215 -0.02215 -3.10915 D23 -3.07449 0.00000 0.00000 -0.02733 -0.02733 -3.10182 D24 0.06143 0.00001 0.00000 -0.02484 -0.02484 0.03659 D25 -0.00305 0.00001 0.00000 0.00134 0.00134 -0.00171 D26 3.14111 0.00000 0.00000 0.00016 0.00016 3.14127 D27 3.13131 0.00000 0.00000 0.00419 0.00419 3.13550 D28 -0.00772 -0.00001 0.00000 0.00301 0.00301 -0.00471 D29 -0.00439 0.00000 0.00000 0.00179 0.00179 -0.00261 D30 3.13625 0.00001 0.00000 0.00237 0.00237 3.13861 D31 -3.14002 -0.00001 0.00000 -0.00083 -0.00084 -3.14086 D32 0.00062 0.00000 0.00000 -0.00026 -0.00026 0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.073803 0.001800 NO RMS Displacement 0.025318 0.001200 NO Predicted change in Energy=-6.306048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8|XLT15|09-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,3.155207023,0.1809250889,-0.6248128796|C,2.455119 0494,1.1551929661,-0.0129227931|C,1.2276330528,0.8755355184,0.75265147 15|C,0.8263490364,-0.5498805689,0.8931712733|C,1.6276299966,-1.5481069 119,0.1633868048|C,2.7206657184,-1.2089274026,-0.5465218911|H,-0.39355 29735,1.7471924106,1.8446684089|H,4.059248776,0.3903347286,-1.19406378 |H,2.7667723634,2.1984360292,-0.0632669568|C,0.5177788201,1.885807613, 1.2821715126|C,-0.2112931465,-0.9412710485,1.6515028478|H,1.2913610894 ,-2.5826070172,0.232438873|H,3.3141364749,-1.9487404651,-1.0810340181| 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:29:27 2018.