Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1180. 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 31-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 1\butadienewithmo_cyy113.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82663 -0.0774 0. C 1.25028 -0.07746 -0.2045 C 0.43128 0.94355 0.05013 C -1.00761 0.94357 -0.2546 H -1.37341 1.87052 -0.70549 H -1.50148 -1.00397 0.45235 H 0.92512 -1.00405 -0.65678 H 2.30774 -0.05748 0.01475 H 0.79723 1.87055 0.50076 H -2.88396 -0.05767 -0.21978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 estimate D2E/DX2 ! ! R2 R(1,6) 1.0811 estimate D2E/DX2 ! ! R3 R(1,10) 1.0801 estimate D2E/DX2 ! ! R4 R(2,3) 1.3334 estimate D2E/DX2 ! ! R5 R(2,7) 1.0811 estimate D2E/DX2 ! ! R6 R(2,8) 1.0801 estimate D2E/DX2 ! ! R7 R(3,4) 1.4708 estimate D2E/DX2 ! ! R8 R(3,9) 1.0938 estimate D2E/DX2 ! ! R9 R(4,5) 1.0938 estimate D2E/DX2 ! ! A1 A(4,1,6) 123.4616 estimate D2E/DX2 ! ! A2 A(4,1,10) 123.2596 estimate D2E/DX2 ! ! A3 A(6,1,10) 113.2776 estimate D2E/DX2 ! ! A4 A(3,2,7) 123.4632 estimate D2E/DX2 ! ! A5 A(3,2,8) 123.256 estimate D2E/DX2 ! ! A6 A(7,2,8) 113.2794 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.147 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.4754 estimate D2E/DX2 ! ! A9 A(4,3,9) 114.3725 estimate D2E/DX2 ! ! A10 A(1,4,3) 124.1476 estimate D2E/DX2 ! ! A11 A(1,4,5) 121.4793 estimate D2E/DX2 ! ! A12 A(3,4,5) 114.3682 estimate D2E/DX2 ! ! D1 D(6,1,4,3) -0.2863 estimate D2E/DX2 ! ! D2 D(6,1,4,5) -179.4404 estimate D2E/DX2 ! ! D3 D(10,1,4,3) 179.2875 estimate D2E/DX2 ! ! D4 D(10,1,4,5) 0.1334 estimate D2E/DX2 ! ! D5 D(7,2,3,4) -0.2921 estimate D2E/DX2 ! ! D6 D(7,2,3,9) -179.4282 estimate D2E/DX2 ! ! D7 D(8,2,3,4) 179.2491 estimate D2E/DX2 ! ! D8 D(8,2,3,9) 0.113 estimate D2E/DX2 ! ! D9 D(2,3,4,1) 44.6037 estimate D2E/DX2 ! ! D10 D(2,3,4,5) -136.1883 estimate D2E/DX2 ! ! D11 D(9,3,4,1) -136.2052 estimate D2E/DX2 ! ! D12 D(9,3,4,5) 43.0028 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826625 -0.077399 0.000000 2 6 0 1.250283 -0.077463 -0.204501 3 6 0 0.431280 0.943555 0.050128 4 6 0 -1.007612 0.943572 -0.254603 5 1 0 -1.373410 1.870517 -0.705485 6 1 0 -1.501480 -1.003967 0.452350 7 1 0 0.925123 -1.004048 -0.656776 8 1 0 2.307741 -0.057483 0.014753 9 1 0 0.797226 1.870553 0.500755 10 1 0 -2.883958 -0.057673 -0.219780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083696 0.000000 3 C 2.478507 1.333447 0.000000 4 C 1.333412 2.478530 1.470806 0.000000 5 H 2.120729 3.305961 2.164975 1.093769 0.000000 6 H 1.081142 2.976922 2.773118 2.129929 3.101555 7 H 2.976936 1.081130 2.129965 2.773163 3.680863 8 H 4.134440 1.080134 2.127072 3.473648 4.217440 9 H 3.306035 2.120710 1.093758 2.165017 2.483279 10 H 1.080114 4.134317 3.473631 2.127059 2.497115 6 7 8 9 10 6 H 0.000000 7 H 2.668063 0.000000 8 H 3.949365 1.805151 0.000000 9 H 3.680932 3.101543 2.497034 0.000000 10 H 1.805125 3.949138 5.196994 4.217623 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538465 -0.477782 -0.102268 2 6 0 -1.538443 -0.477846 0.102233 3 6 0 -0.719440 0.543172 -0.152396 4 6 0 0.719452 0.543189 0.152335 5 1 0 1.085250 1.470134 0.603217 6 1 0 1.213320 -1.404350 -0.554618 7 1 0 -1.213283 -1.404431 0.554508 8 1 0 -2.595901 -0.457866 -0.117021 9 1 0 -1.085386 1.470170 -0.603023 10 1 0 2.595798 -0.458056 0.117512 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154459 5.5942277 4.6170962 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907277355004 -0.902877177855 -0.193258449167 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 -2.907236101086 -0.902997901082 0.193192434734 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 -1.359544656321 1.026446437306 -0.287986640756 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 1.359567158480 1.026478460122 0.287871493444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.050825264487 2.778150624305 1.139914991692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.292842285504 -2.653836918182 -1.048076065378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.292772817740 -2.653989813091 1.047868321485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -4.905542116691 -0.865241097598 -0.221137578806 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 21 - 21 -2.051082309693 2.778218809115 -1.139548258840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905347157672 -0.865600515498 0.222065560319 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102208223 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522671316E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43498 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36784 -0.47757 0.37311 0.22775 0.04132 2 1PX -0.11687 0.02858 0.10603 0.12953 0.34816 3 1PY 0.10337 -0.09704 -0.13105 -0.29622 0.14088 4 1PZ 0.02205 -0.02767 -0.01881 -0.11764 0.09471 5 2 C 1S 0.36778 0.47760 0.37313 -0.22775 0.04131 6 1PX 0.11685 0.02858 -0.10602 0.12952 -0.34815 7 1PY 0.10337 0.09707 -0.13103 0.29622 0.14092 8 1PZ -0.02203 -0.02764 0.01884 -0.11768 -0.09457 9 3 C 1S 0.50838 0.32409 -0.28402 0.30966 -0.00229 10 1PX 0.05420 -0.22630 -0.23243 -0.14597 -0.29116 11 1PY -0.08921 -0.10311 -0.23133 0.13396 0.30510 12 1PZ 0.03975 0.01373 0.01211 -0.12952 -0.11785 13 4 C 1S 0.50842 -0.32402 -0.28404 -0.30965 -0.00228 14 1PX -0.05418 -0.22632 0.23244 -0.14595 0.29114 15 1PY -0.08923 0.10312 -0.23132 -0.13395 0.30509 16 1PZ -0.03974 0.01371 -0.01212 -0.12954 0.11797 17 5 H 1S 0.18137 -0.13797 -0.19875 -0.27754 0.26569 18 6 H 1S 0.14537 -0.17416 0.22754 0.26517 -0.14753 19 7 H 1S 0.14535 0.17417 0.22756 -0.26518 -0.14752 20 8 H 1S 0.12214 0.21094 0.22886 -0.17463 0.25329 21 9 H 1S 0.18136 0.13801 -0.19873 0.27755 0.26568 22 10 H 1S 0.12217 -0.21093 0.22886 0.17464 0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43498 -0.41333 1 1 C 1S -0.01896 -0.01254 -0.01540 0.00804 0.04579 2 1PX -0.15659 0.44836 -0.19206 -0.31082 -0.14307 3 1PY 0.40271 -0.07128 -0.38438 -0.11573 -0.06727 4 1PZ 0.16566 0.15137 -0.08623 -0.12759 0.42735 5 2 C 1S -0.01895 0.01250 0.01539 0.00807 -0.04585 6 1PX 0.15623 0.44856 -0.19213 0.31090 -0.14272 7 1PY 0.40264 0.07152 0.38445 -0.11571 0.06716 8 1PZ -0.16582 0.15106 -0.08615 0.12719 0.42742 9 3 C 1S 0.00865 0.05358 -0.08180 -0.05079 0.02533 10 1PX -0.31052 -0.04413 -0.06029 -0.40071 -0.08565 11 1PY -0.30618 -0.24149 -0.20683 0.14834 0.32676 12 1PZ 0.00003 0.24774 0.25004 -0.11120 0.38975 13 4 C 1S 0.00869 -0.05357 0.08179 -0.05075 -0.02540 14 1PX 0.31057 -0.04396 -0.06041 0.40072 -0.08543 15 1PY -0.30635 0.24117 0.20674 0.14859 -0.32677 16 1PZ -0.00026 0.24781 0.25001 0.11111 0.38981 17 5 H 1S -0.11295 0.17831 0.25738 0.23397 -0.14534 18 6 H 1S -0.27098 -0.09262 0.31051 0.21712 -0.04642 19 7 H 1S -0.27104 0.09240 -0.31056 0.21700 0.04654 20 8 H 1S -0.09506 -0.32554 0.17139 -0.27259 0.01828 21 9 H 1S -0.11280 -0.17841 -0.25745 0.23382 0.14548 22 10 H 1S -0.09533 0.32546 -0.17131 -0.27261 -0.01845 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.02275 -0.02403 -0.03298 0.00370 -0.08187 2 1PX 0.07068 -0.07680 0.10645 0.13600 0.01761 3 1PY 0.23489 -0.23128 0.13219 0.00093 -0.29738 4 1PZ -0.49363 0.48046 -0.40994 0.03073 -0.09049 5 2 C 1S 0.02269 0.02396 -0.03306 -0.00370 -0.08191 6 1PX -0.07044 -0.07662 -0.10628 0.13603 -0.01764 7 1PY 0.23486 0.23127 0.13212 -0.00095 -0.29742 8 1PZ 0.49373 0.48057 0.40992 0.03060 0.09046 9 3 C 1S -0.00552 -0.00893 0.00700 0.27191 -0.03601 10 1PX -0.07221 0.08608 0.09144 0.57612 -0.04518 11 1PY 0.11062 -0.16869 -0.21612 -0.02101 -0.35063 12 1PZ 0.41751 -0.41349 -0.49317 0.12143 0.20120 13 4 C 1S -0.00554 0.00894 0.00691 -0.27189 -0.03612 14 1PX 0.07225 0.08615 -0.09143 0.57612 0.04527 15 1PY 0.11067 0.16874 -0.21621 0.02108 -0.35059 16 1PZ -0.41743 -0.41339 0.49320 0.12145 -0.20124 17 5 H 1S -0.06058 0.04702 0.06005 -0.05920 0.39837 18 6 H 1S -0.00862 -0.00157 -0.00258 0.09534 -0.25143 19 7 H 1S -0.00859 0.00159 -0.00257 -0.09530 -0.25140 20 8 H 1S -0.01039 -0.00731 0.01036 0.21661 0.08780 21 9 H 1S -0.06055 -0.04701 0.06003 0.05914 0.39830 22 10 H 1S -0.01036 0.00737 0.01028 -0.21662 0.08778 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07956 0.19030 -0.09248 0.17635 0.40764 2 1PX 0.07984 -0.22629 0.44266 0.37037 0.12023 3 1PY 0.18246 0.36078 -0.12719 0.07844 0.09230 4 1PZ 0.10784 0.11603 0.04461 0.10393 0.05695 5 2 C 1S 0.07946 -0.19056 -0.09206 -0.17871 0.40689 6 1PX 0.07978 -0.22717 -0.44238 0.37083 -0.11826 7 1PY -0.18254 -0.36100 -0.12632 -0.07883 0.09175 8 1PZ 0.10784 0.11592 -0.04478 0.10393 -0.05619 9 3 C 1S -0.24513 0.39114 0.26600 -0.04219 -0.23206 10 1PX -0.04805 -0.15199 -0.17580 -0.22295 0.20449 11 1PY -0.29880 -0.22532 -0.14634 0.12006 0.03950 12 1PZ 0.07859 0.03283 0.04458 -0.08816 0.00833 13 4 C 1S 0.24521 -0.39056 0.26675 0.04340 -0.23189 14 1PX -0.04802 -0.15159 0.17620 -0.22186 -0.20567 15 1PY 0.29869 0.22506 -0.14678 -0.12042 0.03878 16 1PZ 0.07863 0.03274 -0.04464 -0.08828 -0.00887 17 5 H 1S -0.43701 0.15036 -0.10886 0.14899 0.18400 18 6 H 1S 0.30252 0.13372 0.13388 0.08391 -0.15073 19 7 H 1S -0.30250 -0.13335 0.13426 -0.08274 -0.15151 20 8 H 1S 0.04513 -0.02401 -0.34992 0.46073 -0.39154 21 9 H 1S 0.43702 -0.15066 -0.10857 -0.14981 0.18312 22 10 H 1S -0.04511 0.02336 -0.34980 -0.45873 -0.39391 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20176 -0.37808 2 1PX 0.07825 0.06681 3 1PY 0.30186 0.14903 4 1PZ 0.14612 0.06868 5 2 C 1S -0.20158 0.37785 6 1PX -0.07851 0.06685 7 1PY 0.30192 -0.14912 8 1PZ -0.14617 0.06876 9 3 C 1S -0.17903 0.01348 10 1PX 0.11235 0.02081 11 1PY -0.15718 0.28340 12 1PZ 0.10933 -0.08054 13 4 C 1S -0.17905 -0.01330 14 1PX -0.11216 0.02098 15 1PY -0.15713 -0.28343 16 1PZ -0.10931 -0.08056 17 5 H 1S 0.27944 0.20740 18 6 H 1S 0.42503 0.40846 19 7 H 1S 0.42506 -0.40843 20 8 H 1S 0.02445 -0.16852 21 9 H 1S 0.27954 -0.20753 22 10 H 1S 0.02481 0.16873 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.03935 1.09643 3 1PY -0.05132 0.04586 1.06594 4 1PZ -0.00993 0.02898 0.02952 1.04956 5 2 C 1S -0.01060 0.01277 0.01820 -0.03163 1.11921 6 1PX -0.01276 0.00768 -0.00469 0.00007 -0.03934 7 1PY 0.01820 0.00473 0.04771 -0.09508 -0.05133 8 1PZ 0.03164 0.00013 0.09509 -0.13931 0.00990 9 3 C 1S -0.00453 0.01840 0.00051 0.01513 0.32541 10 1PX -0.01081 0.02879 -0.00662 -0.00265 -0.30039 11 1PY 0.00785 0.00176 -0.01070 0.03008 -0.39591 12 1PZ -0.00458 0.02116 -0.01216 -0.01012 0.09595 13 4 C 1S 0.32542 -0.32353 0.38958 0.09273 -0.00453 14 1PX 0.30044 -0.11399 0.39584 -0.05572 0.01081 15 1PY -0.39586 0.40501 -0.19100 -0.40224 0.00786 16 1PZ -0.09604 -0.05727 -0.39970 0.79951 0.00459 17 5 H 1S -0.00798 0.00466 -0.02165 -0.01321 0.03269 18 6 H 1S 0.55356 -0.27008 -0.68626 -0.34079 0.00229 19 7 H 1S 0.00229 -0.00957 -0.00111 0.00727 0.55357 20 8 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.55679 21 9 H 1S 0.03269 -0.04105 0.00359 0.07033 -0.00798 22 10 H 1S 0.55679 0.79033 0.04334 0.17586 0.00386 6 7 8 9 10 6 1PX 1.09643 7 1PY -0.04587 1.06595 8 1PZ 0.02897 -0.02950 1.04954 9 3 C 1S 0.32353 0.38955 -0.09278 1.10587 10 1PX -0.11406 -0.39576 -0.05563 -0.01168 0.97876 11 1PY -0.40489 -0.19111 0.40219 0.05836 -0.02666 12 1PZ -0.05702 0.39967 0.79964 -0.02516 0.00893 13 4 C 1S -0.01840 0.00050 -0.01513 0.26146 0.46083 14 1PX 0.02879 0.00661 -0.00268 -0.46083 -0.63708 15 1PY -0.00177 -0.01071 -0.03010 -0.02299 -0.02242 16 1PZ 0.02117 0.01217 -0.01012 -0.10668 -0.18316 17 5 H 1S 0.04103 0.00358 -0.07036 -0.02064 -0.02969 18 6 H 1S 0.00957 -0.00111 -0.00728 -0.01915 -0.02848 19 7 H 1S 0.27010 -0.68630 0.34067 0.00428 0.01144 20 8 H 1S -0.79039 0.04348 -0.17556 -0.01424 -0.00119 21 9 H 1S -0.00466 -0.02165 0.01322 0.56275 -0.27288 22 10 H 1S 0.00205 -0.00700 -0.01000 0.05262 0.07810 11 12 13 14 15 11 1PY 1.03797 12 1PZ -0.03115 0.99012 13 4 C 1S -0.02299 0.10662 1.10586 14 1PX 0.02243 -0.18307 0.01168 0.97875 15 1PY 0.09256 -0.01957 0.05836 0.02665 1.03798 16 1PZ 0.01956 0.18107 0.02517 0.00894 0.03115 17 5 H 1S 0.01342 0.01623 0.56275 0.27278 0.68034 18 6 H 1S 0.00012 -0.00393 0.00429 -0.01144 0.01450 19 7 H 1S 0.01451 -0.00337 -0.01915 0.02847 0.00012 20 8 H 1S 0.00992 -0.00282 0.05261 -0.07809 -0.00600 21 9 H 1S 0.68039 -0.32743 -0.02064 0.02969 0.01341 22 10 H 1S -0.00600 0.01769 -0.01424 0.00119 0.00990 16 17 18 19 20 16 1PZ 0.99013 17 5 H 1S 0.32759 0.85877 18 6 H 1S 0.00339 0.08891 0.84622 19 7 H 1S 0.00393 0.00638 0.01502 0.84622 20 8 H 1S -0.01772 -0.01135 -0.00279 -0.00048 0.85116 21 9 H 1S -0.01620 -0.00239 0.00639 0.08890 -0.02232 22 10 H 1S 0.00286 -0.02232 -0.00047 -0.00279 0.00861 21 22 21 9 H 1S 0.85878 22 10 H 1S -0.01135 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11921 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09643 7 1PY 0.00000 1.06595 8 1PZ 0.00000 0.00000 1.04954 9 3 C 1S 0.00000 0.00000 0.00000 1.10587 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03797 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97875 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99013 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.84622 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85878 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11919 2 1PX 1.09643 3 1PY 1.06594 4 1PZ 1.04956 5 2 C 1S 1.11921 6 1PX 1.09643 7 1PY 1.06595 8 1PZ 1.04954 9 3 C 1S 1.10587 10 1PX 0.97876 11 1PY 1.03797 12 1PZ 0.99012 13 4 C 1S 1.10586 14 1PX 0.97875 15 1PY 1.03798 16 1PZ 0.99013 17 5 H 1S 0.85877 18 6 H 1S 0.84622 19 7 H 1S 0.84622 20 8 H 1S 0.85116 21 9 H 1S 0.85878 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112715 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846218 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858777 0.000000 10 H 0.000000 0.000000 0.000000 0.851161 Mulliken charges: 1 1 C -0.331130 2 C -0.331125 3 C -0.112718 4 C -0.112715 5 H 0.141228 6 H 0.153782 7 H 0.153779 8 H 0.148838 9 H 0.141223 10 H 0.148839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 2 C -0.028508 3 C 0.028505 4 C 0.028513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1429 Z= 0.0006 Tot= 0.1429 N-N= 7.061022082228D+01 E-N=-1.143409342929D+02 KE=-1.311228746100D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034300 -1.013611 2 O -0.942010 -0.919938 3 O -0.802816 -0.789238 4 O -0.683119 -0.673576 5 O -0.614226 -0.577711 6 O -0.544814 -0.475385 7 O -0.536712 -0.498302 8 O -0.471846 -0.460858 9 O -0.434983 -0.423345 10 O -0.413334 -0.383752 11 O -0.358998 -0.340428 12 V 0.019439 -0.241451 13 V 0.063594 -0.213469 14 V 0.159975 -0.164504 15 V 0.195745 -0.190158 16 V 0.210841 -0.215672 17 V 0.214463 -0.145238 18 V 0.217530 -0.160805 19 V 0.232868 -0.178403 20 V 0.233338 -0.205521 21 V 0.235898 -0.192327 22 V 0.242625 -0.195004 Total kinetic energy from orbitals=-1.311228746100D+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 -0.000004632 -0.000026894 -0.000024972 2 6 -0.000005882 0.000024607 0.000003768 3 6 0.000010109 -0.000005552 -0.000055957 4 6 0.000022210 0.000023118 0.000044254 5 1 -0.000002788 -0.000008209 -0.000012520 6 1 -0.000001316 0.000001985 0.000002953 7 1 -0.000002182 -0.000003862 0.000006512 8 1 -0.000009123 -0.000005031 0.000005584 9 1 -0.000001729 -0.000005599 0.000019890 10 1 -0.000004668 0.000005438 0.000010488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055957 RMS 0.000017619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025616 RMS 0.000009048 Search for a local minimum. Step number 1 out of a maximum of 43 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 --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34381 0.34382 0.35644 0.35857 0.35858 Eigenvalues --- 0.35978 0.35981 0.58699 0.58707 RFO step: Lambda=-5.96609934D-08 EMin= 1.15212413D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023326 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00002 0.00000 0.00003 0.00003 2.51982 R2 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R3 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R4 2.51985 -0.00003 0.00000 -0.00004 -0.00004 2.51981 R5 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R6 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R7 2.77942 -0.00001 0.00000 -0.00004 -0.00004 2.77939 R8 2.06690 0.00000 0.00000 0.00001 0.00001 2.06691 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A2 2.15129 0.00000 0.00000 -0.00001 -0.00001 2.15128 A3 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 A4 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A5 2.15122 0.00000 0.00000 0.00002 0.00002 2.15124 A6 1.97710 0.00000 0.00000 -0.00001 -0.00001 1.97709 A7 2.16677 0.00000 0.00000 -0.00001 -0.00001 2.16677 A8 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 A9 1.99618 0.00000 0.00000 0.00002 0.00002 1.99619 A10 2.16678 0.00000 0.00000 0.00001 0.00001 2.16679 A11 2.12021 -0.00001 0.00000 -0.00004 -0.00004 2.12017 A12 1.99610 0.00001 0.00000 0.00004 0.00004 1.99614 D1 -0.00500 0.00001 0.00000 0.00032 0.00032 -0.00468 D2 -3.13183 0.00000 0.00000 -0.00011 -0.00011 -3.13194 D3 3.12916 -0.00001 0.00000 -0.00014 -0.00014 3.12902 D4 0.00233 -0.00002 0.00000 -0.00057 -0.00057 0.00176 D5 -0.00510 0.00000 0.00000 0.00024 0.00024 -0.00486 D6 -3.13161 -0.00002 0.00000 -0.00069 -0.00069 -3.13230 D7 3.12849 0.00002 0.00000 0.00071 0.00071 3.12920 D8 0.00197 0.00000 0.00000 -0.00022 -0.00022 0.00175 D9 0.77848 -0.00001 0.00000 -0.00064 -0.00064 0.77784 D10 -2.37693 -0.00001 0.00000 -0.00024 -0.00024 -2.37717 D11 -2.37723 0.00000 0.00000 0.00023 0.00023 -2.37700 D12 0.75054 0.00001 0.00000 0.00063 0.00063 0.75117 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.983074D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,6) 123.4616 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.2596 -DE/DX = 0.0 ! ! A3 A(6,1,10) 113.2776 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.4632 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.256 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2794 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.147 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4754 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1476 -DE/DX = 0.0 ! ! A11 A(1,4,5) 121.4793 -DE/DX = 0.0 ! ! A12 A(3,4,5) 114.3682 -DE/DX = 0.0 ! ! D1 D(6,1,4,3) -0.2863 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -179.4404 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 179.2875 -DE/DX = 0.0 ! ! D4 D(10,1,4,5) 0.1334 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) -0.2921 -DE/DX = 0.0 ! ! D6 D(7,2,3,9) -179.4282 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) 179.2491 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) 0.113 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.6037 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -136.1883 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -136.2052 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 43.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826625 -0.077399 0.000000 2 6 0 1.250283 -0.077463 -0.204501 3 6 0 0.431280 0.943555 0.050128 4 6 0 -1.007612 0.943572 -0.254603 5 1 0 -1.373410 1.870517 -0.705485 6 1 0 -1.501480 -1.003967 0.452350 7 1 0 0.925123 -1.004048 -0.656776 8 1 0 2.307741 -0.057483 0.014753 9 1 0 0.797226 1.870553 0.500755 10 1 0 -2.883958 -0.057673 -0.219780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083696 0.000000 3 C 2.478507 1.333447 0.000000 4 C 1.333412 2.478530 1.470806 0.000000 5 H 2.120729 3.305961 2.164975 1.093769 0.000000 6 H 1.081142 2.976922 2.773118 2.129929 3.101555 7 H 2.976936 1.081130 2.129965 2.773163 3.680863 8 H 4.134440 1.080134 2.127072 3.473648 4.217440 9 H 3.306035 2.120710 1.093758 2.165017 2.483279 10 H 1.080114 4.134317 3.473631 2.127059 2.497115 6 7 8 9 10 6 H 0.000000 7 H 2.668063 0.000000 8 H 3.949365 1.805151 0.000000 9 H 3.680932 3.101543 2.497034 0.000000 10 H 1.805125 3.949138 5.196994 4.217623 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538465 -0.477782 -0.102268 2 6 0 -1.538443 -0.477846 0.102233 3 6 0 -0.719440 0.543172 -0.152396 4 6 0 0.719452 0.543189 0.152335 5 1 0 1.085250 1.470134 0.603217 6 1 0 1.213320 -1.404350 -0.554618 7 1 0 -1.213283 -1.404431 0.554508 8 1 0 -2.595901 -0.457866 -0.117021 9 1 0 -1.085386 1.470170 -0.603023 10 1 0 2.595798 -0.458056 0.117512 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154459 5.5942277 4.6170962 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|CYY113|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.82662537,-0.07739938,0.|C,1.25028 263,-0.07746338,-0.204501|C,0.43127963,0.94355462,0.050128|C,-1.007612 37,0.94357162,-0.254603|H,-1.37341037,1.87051662,-0.705485|H,-1.501480 37,-1.00396738,0.45235|H,0.92512263,-1.00404838,-0.656776|H,2.30774063 ,-0.05748338,0.014753|H,0.79722563,1.87055262,0.500755|H,-2.88395837,- 0.05767338,-0.21978||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|R MSD=6.191e-009|RMSF=1.762e-005|Dipole=0.0000702,0.0562306,-0.00023|PG= C01 [X(C4H6)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:57:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.82662537,-0.07739938,0. C,0,1.25028263,-0.07746338,-0.204501 C,0,0.43127963,0.94355462,0.050128 C,0,-1.00761237,0.94357162,-0.254603 H,0,-1.37341037,1.87051662,-0.705485 H,0,-1.50148037,-1.00396738,0.45235 H,0,0.92512263,-1.00404838,-0.656776 H,0,2.30774063,-0.05748338,0.014753 H,0,0.79722563,1.87055262,0.500755 H,0,-2.88395837,-0.05767338,-0.21978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 123.4616 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.2596 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 113.2776 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.4632 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 123.256 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.2794 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.147 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.4754 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.3725 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1476 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 121.4793 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 114.3682 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,3) -0.2863 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -179.4404 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) 179.2875 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,5) 0.1334 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,4) -0.2921 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,9) -179.4282 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) 179.2491 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,9) 0.113 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) 44.6037 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) -136.1883 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -136.2052 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,5) 43.0028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826625 -0.077399 0.000000 2 6 0 1.250283 -0.077463 -0.204501 3 6 0 0.431280 0.943555 0.050128 4 6 0 -1.007612 0.943572 -0.254603 5 1 0 -1.373410 1.870517 -0.705485 6 1 0 -1.501480 -1.003967 0.452350 7 1 0 0.925123 -1.004048 -0.656776 8 1 0 2.307741 -0.057483 0.014753 9 1 0 0.797226 1.870553 0.500755 10 1 0 -2.883958 -0.057673 -0.219780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083696 0.000000 3 C 2.478507 1.333447 0.000000 4 C 1.333412 2.478530 1.470806 0.000000 5 H 2.120729 3.305961 2.164975 1.093769 0.000000 6 H 1.081142 2.976922 2.773118 2.129929 3.101555 7 H 2.976936 1.081130 2.129965 2.773163 3.680863 8 H 4.134440 1.080134 2.127072 3.473648 4.217440 9 H 3.306035 2.120710 1.093758 2.165017 2.483279 10 H 1.080114 4.134317 3.473631 2.127059 2.497115 6 7 8 9 10 6 H 0.000000 7 H 2.668063 0.000000 8 H 3.949365 1.805151 0.000000 9 H 3.680932 3.101543 2.497034 0.000000 10 H 1.805125 3.949138 5.196994 4.217623 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538465 -0.477782 -0.102268 2 6 0 -1.538443 -0.477846 0.102233 3 6 0 -0.719440 0.543172 -0.152396 4 6 0 0.719452 0.543189 0.152335 5 1 0 1.085250 1.470134 0.603217 6 1 0 1.213320 -1.404350 -0.554618 7 1 0 -1.213283 -1.404431 0.554508 8 1 0 -2.595901 -0.457866 -0.117021 9 1 0 -1.085386 1.470170 -0.603023 10 1 0 2.595798 -0.458056 0.117512 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5154459 5.5942277 4.6170962 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907277355004 -0.902877177855 -0.193258449167 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 -2.907236101086 -0.902997901082 0.193192434734 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 -1.359544656321 1.026446437306 -0.287986640756 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 1.359567158480 1.026478460122 0.287871493444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.050825264487 2.778150624305 1.139914991692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.292842285504 -2.653836918182 -1.048076065378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.292772817740 -2.653989813091 1.047868321485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -4.905542116691 -0.865241097598 -0.221137578806 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 21 - 21 -2.051082309693 2.778218809115 -1.139548258840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905347157672 -0.865600515498 0.222065560319 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102208223 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\butadienewithmo_cyy113.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=887893. 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) = 0.464522671315E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.76D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43498 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36784 -0.47757 0.37311 0.22775 0.04132 2 1PX -0.11687 0.02858 0.10603 0.12953 0.34816 3 1PY 0.10337 -0.09704 -0.13105 -0.29622 0.14088 4 1PZ 0.02205 -0.02767 -0.01881 -0.11764 0.09471 5 2 C 1S 0.36778 0.47760 0.37313 -0.22775 0.04131 6 1PX 0.11685 0.02858 -0.10602 0.12952 -0.34815 7 1PY 0.10337 0.09707 -0.13103 0.29622 0.14092 8 1PZ -0.02203 -0.02764 0.01884 -0.11768 -0.09457 9 3 C 1S 0.50838 0.32409 -0.28402 0.30966 -0.00229 10 1PX 0.05420 -0.22630 -0.23243 -0.14597 -0.29116 11 1PY -0.08921 -0.10311 -0.23133 0.13396 0.30510 12 1PZ 0.03975 0.01373 0.01211 -0.12952 -0.11785 13 4 C 1S 0.50842 -0.32402 -0.28404 -0.30965 -0.00228 14 1PX -0.05418 -0.22632 0.23244 -0.14595 0.29114 15 1PY -0.08923 0.10312 -0.23132 -0.13395 0.30509 16 1PZ -0.03974 0.01371 -0.01212 -0.12954 0.11797 17 5 H 1S 0.18137 -0.13797 -0.19875 -0.27754 0.26569 18 6 H 1S 0.14537 -0.17416 0.22754 0.26517 -0.14753 19 7 H 1S 0.14535 0.17417 0.22756 -0.26518 -0.14752 20 8 H 1S 0.12214 0.21094 0.22886 -0.17463 0.25329 21 9 H 1S 0.18136 0.13801 -0.19873 0.27755 0.26568 22 10 H 1S 0.12217 -0.21093 0.22886 0.17464 0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43498 -0.41333 1 1 C 1S -0.01896 -0.01254 -0.01540 0.00804 0.04579 2 1PX -0.15659 0.44836 -0.19206 -0.31082 -0.14307 3 1PY 0.40271 -0.07128 -0.38438 -0.11573 -0.06727 4 1PZ 0.16566 0.15137 -0.08623 -0.12759 0.42735 5 2 C 1S -0.01895 0.01250 0.01539 0.00807 -0.04585 6 1PX 0.15623 0.44856 -0.19213 0.31090 -0.14272 7 1PY 0.40264 0.07152 0.38445 -0.11571 0.06716 8 1PZ -0.16582 0.15106 -0.08615 0.12719 0.42742 9 3 C 1S 0.00865 0.05358 -0.08180 -0.05079 0.02533 10 1PX -0.31052 -0.04413 -0.06029 -0.40071 -0.08565 11 1PY -0.30618 -0.24149 -0.20683 0.14834 0.32676 12 1PZ 0.00003 0.24774 0.25004 -0.11120 0.38975 13 4 C 1S 0.00869 -0.05357 0.08179 -0.05075 -0.02540 14 1PX 0.31057 -0.04396 -0.06041 0.40072 -0.08543 15 1PY -0.30635 0.24117 0.20674 0.14859 -0.32677 16 1PZ -0.00026 0.24781 0.25001 0.11111 0.38981 17 5 H 1S -0.11295 0.17831 0.25738 0.23397 -0.14534 18 6 H 1S -0.27098 -0.09262 0.31051 0.21712 -0.04642 19 7 H 1S -0.27104 0.09240 -0.31056 0.21700 0.04654 20 8 H 1S -0.09506 -0.32554 0.17139 -0.27259 0.01828 21 9 H 1S -0.11280 -0.17841 -0.25745 0.23382 0.14548 22 10 H 1S -0.09533 0.32546 -0.17131 -0.27261 -0.01845 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.02275 -0.02403 -0.03298 0.00370 -0.08187 2 1PX 0.07068 -0.07680 0.10645 0.13600 0.01761 3 1PY 0.23489 -0.23128 0.13219 0.00093 -0.29738 4 1PZ -0.49363 0.48046 -0.40994 0.03073 -0.09049 5 2 C 1S 0.02269 0.02396 -0.03306 -0.00370 -0.08191 6 1PX -0.07044 -0.07662 -0.10628 0.13603 -0.01764 7 1PY 0.23486 0.23127 0.13212 -0.00095 -0.29742 8 1PZ 0.49373 0.48057 0.40992 0.03060 0.09046 9 3 C 1S -0.00552 -0.00893 0.00700 0.27191 -0.03601 10 1PX -0.07221 0.08608 0.09144 0.57612 -0.04518 11 1PY 0.11062 -0.16869 -0.21612 -0.02101 -0.35063 12 1PZ 0.41751 -0.41349 -0.49317 0.12143 0.20120 13 4 C 1S -0.00554 0.00894 0.00691 -0.27189 -0.03612 14 1PX 0.07225 0.08615 -0.09143 0.57612 0.04527 15 1PY 0.11067 0.16874 -0.21621 0.02108 -0.35059 16 1PZ -0.41743 -0.41339 0.49320 0.12145 -0.20124 17 5 H 1S -0.06058 0.04702 0.06005 -0.05920 0.39837 18 6 H 1S -0.00862 -0.00157 -0.00258 0.09534 -0.25143 19 7 H 1S -0.00859 0.00159 -0.00257 -0.09530 -0.25140 20 8 H 1S -0.01039 -0.00731 0.01036 0.21661 0.08780 21 9 H 1S -0.06055 -0.04701 0.06003 0.05914 0.39830 22 10 H 1S -0.01036 0.00737 0.01028 -0.21662 0.08778 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07956 0.19030 -0.09248 0.17635 0.40764 2 1PX 0.07984 -0.22629 0.44266 0.37037 0.12023 3 1PY 0.18246 0.36078 -0.12719 0.07844 0.09230 4 1PZ 0.10784 0.11603 0.04461 0.10393 0.05695 5 2 C 1S 0.07946 -0.19056 -0.09206 -0.17871 0.40689 6 1PX 0.07978 -0.22717 -0.44238 0.37083 -0.11826 7 1PY -0.18254 -0.36100 -0.12632 -0.07883 0.09175 8 1PZ 0.10784 0.11592 -0.04478 0.10393 -0.05619 9 3 C 1S -0.24513 0.39114 0.26600 -0.04219 -0.23206 10 1PX -0.04805 -0.15199 -0.17580 -0.22295 0.20448 11 1PY -0.29880 -0.22532 -0.14634 0.12006 0.03950 12 1PZ 0.07859 0.03283 0.04458 -0.08816 0.00833 13 4 C 1S 0.24521 -0.39056 0.26675 0.04340 -0.23189 14 1PX -0.04802 -0.15159 0.17620 -0.22186 -0.20567 15 1PY 0.29869 0.22506 -0.14678 -0.12042 0.03878 16 1PZ 0.07863 0.03274 -0.04464 -0.08828 -0.00888 17 5 H 1S -0.43701 0.15036 -0.10886 0.14899 0.18400 18 6 H 1S 0.30252 0.13372 0.13388 0.08391 -0.15073 19 7 H 1S -0.30250 -0.13335 0.13426 -0.08274 -0.15151 20 8 H 1S 0.04513 -0.02401 -0.34992 0.46073 -0.39154 21 9 H 1S 0.43702 -0.15066 -0.10857 -0.14981 0.18312 22 10 H 1S -0.04511 0.02336 -0.34980 -0.45873 -0.39391 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20176 -0.37808 2 1PX 0.07825 0.06681 3 1PY 0.30186 0.14903 4 1PZ 0.14612 0.06868 5 2 C 1S -0.20158 0.37785 6 1PX -0.07851 0.06685 7 1PY 0.30192 -0.14912 8 1PZ -0.14617 0.06876 9 3 C 1S -0.17903 0.01348 10 1PX 0.11235 0.02081 11 1PY -0.15718 0.28340 12 1PZ 0.10933 -0.08054 13 4 C 1S -0.17905 -0.01330 14 1PX -0.11216 0.02098 15 1PY -0.15713 -0.28343 16 1PZ -0.10931 -0.08056 17 5 H 1S 0.27944 0.20740 18 6 H 1S 0.42503 0.40846 19 7 H 1S 0.42506 -0.40843 20 8 H 1S 0.02445 -0.16852 21 9 H 1S 0.27954 -0.20753 22 10 H 1S 0.02481 0.16873 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.03935 1.09643 3 1PY -0.05132 0.04586 1.06594 4 1PZ -0.00993 0.02898 0.02952 1.04956 5 2 C 1S -0.01060 0.01277 0.01820 -0.03163 1.11921 6 1PX -0.01276 0.00768 -0.00469 0.00007 -0.03934 7 1PY 0.01820 0.00473 0.04771 -0.09508 -0.05133 8 1PZ 0.03164 0.00013 0.09509 -0.13931 0.00990 9 3 C 1S -0.00453 0.01840 0.00051 0.01513 0.32541 10 1PX -0.01081 0.02879 -0.00662 -0.00265 -0.30039 11 1PY 0.00785 0.00176 -0.01070 0.03008 -0.39591 12 1PZ -0.00458 0.02116 -0.01216 -0.01012 0.09595 13 4 C 1S 0.32542 -0.32353 0.38958 0.09273 -0.00453 14 1PX 0.30044 -0.11399 0.39584 -0.05572 0.01081 15 1PY -0.39586 0.40501 -0.19100 -0.40224 0.00786 16 1PZ -0.09604 -0.05727 -0.39970 0.79951 0.00459 17 5 H 1S -0.00798 0.00466 -0.02165 -0.01321 0.03269 18 6 H 1S 0.55356 -0.27008 -0.68626 -0.34079 0.00229 19 7 H 1S 0.00229 -0.00957 -0.00111 0.00727 0.55357 20 8 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.55679 21 9 H 1S 0.03269 -0.04105 0.00359 0.07033 -0.00798 22 10 H 1S 0.55679 0.79033 0.04334 0.17586 0.00386 6 7 8 9 10 6 1PX 1.09643 7 1PY -0.04587 1.06595 8 1PZ 0.02897 -0.02950 1.04954 9 3 C 1S 0.32353 0.38955 -0.09278 1.10587 10 1PX -0.11406 -0.39576 -0.05563 -0.01168 0.97876 11 1PY -0.40489 -0.19111 0.40219 0.05836 -0.02666 12 1PZ -0.05702 0.39967 0.79964 -0.02516 0.00893 13 4 C 1S -0.01840 0.00050 -0.01513 0.26146 0.46083 14 1PX 0.02879 0.00661 -0.00268 -0.46083 -0.63708 15 1PY -0.00177 -0.01071 -0.03010 -0.02299 -0.02242 16 1PZ 0.02117 0.01217 -0.01012 -0.10668 -0.18316 17 5 H 1S 0.04103 0.00358 -0.07036 -0.02064 -0.02969 18 6 H 1S 0.00957 -0.00111 -0.00728 -0.01915 -0.02848 19 7 H 1S 0.27010 -0.68630 0.34067 0.00428 0.01144 20 8 H 1S -0.79039 0.04348 -0.17556 -0.01424 -0.00119 21 9 H 1S -0.00466 -0.02165 0.01322 0.56275 -0.27288 22 10 H 1S 0.00205 -0.00700 -0.01000 0.05262 0.07810 11 12 13 14 15 11 1PY 1.03797 12 1PZ -0.03115 0.99012 13 4 C 1S -0.02299 0.10662 1.10586 14 1PX 0.02243 -0.18307 0.01168 0.97875 15 1PY 0.09256 -0.01957 0.05836 0.02665 1.03798 16 1PZ 0.01956 0.18107 0.02517 0.00894 0.03115 17 5 H 1S 0.01342 0.01623 0.56275 0.27278 0.68034 18 6 H 1S 0.00012 -0.00393 0.00429 -0.01144 0.01450 19 7 H 1S 0.01451 -0.00337 -0.01915 0.02847 0.00012 20 8 H 1S 0.00992 -0.00282 0.05261 -0.07809 -0.00600 21 9 H 1S 0.68039 -0.32743 -0.02064 0.02969 0.01341 22 10 H 1S -0.00600 0.01769 -0.01424 0.00119 0.00990 16 17 18 19 20 16 1PZ 0.99013 17 5 H 1S 0.32759 0.85877 18 6 H 1S 0.00339 0.08891 0.84622 19 7 H 1S 0.00393 0.00638 0.01502 0.84622 20 8 H 1S -0.01772 -0.01135 -0.00279 -0.00048 0.85116 21 9 H 1S -0.01620 -0.00239 0.00639 0.08890 -0.02232 22 10 H 1S 0.00286 -0.02232 -0.00047 -0.00279 0.00861 21 22 21 9 H 1S 0.85878 22 10 H 1S -0.01135 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11921 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09643 7 1PY 0.00000 1.06595 8 1PZ 0.00000 0.00000 1.04954 9 3 C 1S 0.00000 0.00000 0.00000 1.10587 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03797 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97875 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99013 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.84622 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85878 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11919 2 1PX 1.09643 3 1PY 1.06594 4 1PZ 1.04956 5 2 C 1S 1.11921 6 1PX 1.09643 7 1PY 1.06595 8 1PZ 1.04954 9 3 C 1S 1.10587 10 1PX 0.97876 11 1PY 1.03797 12 1PZ 0.99012 13 4 C 1S 1.10586 14 1PX 0.97875 15 1PY 1.03798 16 1PZ 0.99013 17 5 H 1S 0.85877 18 6 H 1S 0.84622 19 7 H 1S 0.84622 20 8 H 1S 0.85116 21 9 H 1S 0.85878 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112715 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846218 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858777 0.000000 10 H 0.000000 0.000000 0.000000 0.851161 Mulliken charges: 1 1 C -0.331130 2 C -0.331125 3 C -0.112718 4 C -0.112715 5 H 0.141228 6 H 0.153782 7 H 0.153779 8 H 0.148838 9 H 0.141223 10 H 0.148839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 2 C -0.028508 3 C 0.028505 4 C 0.028513 APT charges: 1 1 C -0.427460 2 C -0.427442 3 C -0.085382 4 C -0.085360 5 H 0.149126 6 H 0.168161 7 H 0.168154 8 H 0.195528 9 H 0.149125 10 H 0.195532 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063767 2 C -0.063759 3 C 0.063743 4 C 0.063766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1429 Z= 0.0006 Tot= 0.1429 N-N= 7.061022082228D+01 E-N=-1.143409342897D+02 KE=-1.311228746211D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034300 -1.013611 2 O -0.942010 -0.919938 3 O -0.802816 -0.789238 4 O -0.683119 -0.673576 5 O -0.614226 -0.577711 6 O -0.544814 -0.475385 7 O -0.536712 -0.498302 8 O -0.471846 -0.460858 9 O -0.434983 -0.423345 10 O -0.413334 -0.383752 11 O -0.358998 -0.340428 12 V 0.019439 -0.241451 13 V 0.063594 -0.213469 14 V 0.159975 -0.164504 15 V 0.195745 -0.190158 16 V 0.210841 -0.215672 17 V 0.214463 -0.145238 18 V 0.217530 -0.160805 19 V 0.232868 -0.178403 20 V 0.233338 -0.205521 21 V 0.235898 -0.192327 22 V 0.242625 -0.195004 Total kinetic energy from orbitals=-1.311228746211D+01 Exact polarizability: 50.209 0.001 36.601 -3.211 0.001 11.229 Approx polarizability: 30.372 0.000 29.166 -1.598 0.001 7.189 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 --- -1.8645 -0.2914 -0.1068 0.5653 1.9699 4.2551 Low frequencies --- 77.9532 281.9639 431.3638 Diagonal vibrational polarizability: 1.8279411 2.9974470 5.6199869 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 -- 77.9531 281.9639 431.3638 Red. masses -- 1.6803 2.2349 1.3834 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2000 0.7308 7.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 2 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 3 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 4 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 5 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 6 1 0.17 0.18 -0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 7 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 -0.27 0.07 0.29 8 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 9 1 0.15 -0.17 -0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 10 1 0.04 0.05 0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 4 5 6 A A A Frequencies -- 601.7034 675.2170 915.3892 Red. masses -- 1.7108 1.3262 1.5079 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8414 0.5691 5.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 -0.02 0.02 0.00 0.12 0.01 0.03 2 6 0.05 0.03 -0.02 0.02 0.02 0.01 -0.12 0.01 -0.03 3 6 -0.09 0.14 0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 4 6 -0.09 -0.14 0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 5 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 6 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 7 1 0.27 0.24 0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 8 1 0.11 -0.38 -0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 9 1 0.02 0.12 -0.07 0.08 0.01 -0.08 0.02 0.06 0.03 10 1 0.11 0.38 -0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 7 8 9 A A A Frequencies -- 935.3399 972.9650 1038.6963 Red. masses -- 1.1660 1.3853 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9991 4.7762 38.7173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 3 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 6 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 7 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 8 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 9 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 10 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 10 11 12 A A A Frequencies -- 1045.1710 1046.8673 1136.8590 Red. masses -- 1.3422 1.3380 1.6115 Frc consts -- 0.8638 0.8639 1.2272 IR Inten -- 18.1056 134.8239 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 2 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 3 6 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 4 6 0.00 0.01 -0.03 0.01 0.02 -0.03 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 1 0.09 0.20 -0.46 0.13 0.17 -0.46 0.27 -0.12 0.00 7 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 8 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 9 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 10 1 0.09 0.18 -0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3520 1285.9476 1328.6440 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3131 0.2126 10.9211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 0.02 0.06 0.02 0.02 -0.03 -0.01 2 6 -0.01 0.05 -0.03 -0.02 0.06 -0.02 0.02 0.03 -0.01 3 6 0.04 -0.01 0.03 0.09 -0.05 0.03 0.03 0.03 0.00 4 6 0.04 0.01 0.03 -0.09 -0.05 -0.03 0.03 -0.03 0.00 5 1 -0.60 0.28 -0.03 0.50 -0.29 0.01 -0.14 0.04 -0.02 6 1 0.19 -0.12 -0.01 -0.33 0.16 0.02 -0.46 0.15 -0.04 7 1 0.19 0.12 -0.01 0.33 0.16 -0.02 -0.46 -0.15 -0.04 8 1 0.00 0.05 -0.02 0.01 0.08 -0.03 -0.03 -0.46 0.18 9 1 -0.60 -0.28 -0.03 -0.50 -0.29 -0.01 -0.14 -0.04 -0.02 10 1 0.00 -0.05 -0.02 -0.01 0.08 0.03 -0.03 0.46 0.18 16 17 18 A A A Frequencies -- 1350.5081 1778.4182 1789.4344 Red. masses -- 1.2724 8.4040 9.0928 Frc consts -- 1.3673 15.6604 17.1546 IR Inten -- 24.4777 2.3362 0.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.28 0.07 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 4 6 -0.08 0.00 -0.02 0.26 -0.33 -0.07 -0.38 0.29 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 7 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.10 -0.18 0.08 8 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 9 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 10 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 2721.5641 2723.6018 2746.5557 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3980 0.0509 73.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 2 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 5 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 6 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 7 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 8 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 9 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6278 2784.5542 2790.5893 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8380 IR Inten -- 128.3386 140.9121 74.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 2 6 -0.03 0.02 -0.01 0.03 0.04 -0.01 -0.03 -0.03 0.01 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.53 -0.26 0.01 0.04 0.02 0.00 0.02 0.01 6 1 -0.05 -0.20 -0.09 0.15 0.42 0.21 0.15 0.43 0.21 7 1 0.05 -0.20 0.09 0.15 -0.43 0.21 -0.15 0.43 -0.21 8 1 0.24 0.01 0.05 -0.49 0.01 -0.10 0.49 -0.01 0.10 9 1 0.20 -0.53 0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 10 1 -0.24 0.01 -0.04 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88119 322.60775 390.88231 X 0.99998 -0.00001 0.00660 Y 0.00001 1.00000 0.00001 Z -0.00660 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03258 0.26848 0.22159 Rotational constants (GHZ): 21.51545 5.59423 4.61710 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27918 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.16 405.68 620.64 865.72 971.49 (Kelvin) 1317.04 1345.74 1399.88 1494.45 1503.77 1506.21 1635.68 1811.92 1850.19 1911.62 1943.08 2558.74 2574.59 3915.72 3918.65 3951.68 3960.41 4006.35 4015.03 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249671D-23 -23.602631 -54.347067 Total V=0 0.330532D+13 12.519213 28.826554 Vib (Bot) 0.434228D-35 -35.362282 -81.424664 Vib (Bot) 1 0.264272D+01 0.422051 0.971808 Vib (Bot) 2 0.681158D+00 -0.166752 -0.383960 Vib (Bot) 3 0.403495D+00 -0.394162 -0.907591 Vib (Bot) 4 0.247727D+00 -0.606027 -1.395428 Vib (V=0) 0.574860D+01 0.759562 1.748957 Vib (V=0) 1 0.318960D+01 0.503737 1.159897 Vib (V=0) 2 0.134497D+01 0.128713 0.296373 Vib (V=0) 3 0.114250D+01 0.057857 0.133220 Vib (V=0) 4 0.105800D+01 0.024487 0.056384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368162D+05 4.566039 10.513694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004633 -0.000026894 -0.000024973 2 6 -0.000005881 0.000024606 0.000003768 3 6 0.000010109 -0.000005551 -0.000055958 4 6 0.000022210 0.000023119 0.000044255 5 1 -0.000002788 -0.000008209 -0.000012520 6 1 -0.000001316 0.000001985 0.000002953 7 1 -0.000002182 -0.000003863 0.000006512 8 1 -0.000009123 -0.000005031 0.000005584 9 1 -0.000001729 -0.000005599 0.000019890 10 1 -0.000004668 0.000005438 0.000010488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055958 RMS 0.000017619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025616 RMS 0.000009048 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14013 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42683 0.77717 0.78880 Angle between quadratic step and forces= 43.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017935 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00002 0.00000 0.00003 0.00003 2.51982 R2 2.04306 0.00000 0.00000 -0.00001 -0.00001 2.04305 R3 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R4 2.51985 -0.00003 0.00000 -0.00003 -0.00003 2.51982 R5 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R6 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R7 2.77942 -0.00001 0.00000 -0.00004 -0.00004 2.77938 R8 2.06690 0.00000 0.00000 0.00002 0.00002 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15481 0.00000 0.00000 0.00002 0.00002 2.15483 A2 2.15129 0.00000 0.00000 -0.00003 -0.00003 2.15126 A3 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A4 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A5 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A6 1.97710 0.00000 0.00000 -0.00002 -0.00002 1.97708 A7 2.16677 0.00000 0.00000 0.00002 0.00002 2.16680 A8 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A11 2.12021 -0.00001 0.00000 -0.00008 -0.00008 2.12013 A12 1.99610 0.00001 0.00000 0.00007 0.00007 1.99617 D1 -0.00500 0.00001 0.00000 0.00016 0.00016 -0.00484 D2 -3.13183 0.00000 0.00000 -0.00021 -0.00021 -3.13203 D3 3.12916 -0.00001 0.00000 -0.00023 -0.00023 3.12893 D4 0.00233 -0.00002 0.00000 -0.00059 -0.00059 0.00174 D5 -0.00510 0.00000 0.00000 0.00026 0.00026 -0.00484 D6 -3.13161 -0.00002 0.00000 -0.00042 -0.00042 -3.13203 D7 3.12849 0.00002 0.00000 0.00044 0.00044 3.12893 D8 0.00197 0.00000 0.00000 -0.00023 -0.00023 0.00174 D9 0.77848 -0.00001 0.00000 -0.00050 -0.00050 0.77798 D10 -2.37693 -0.00001 0.00000 -0.00016 -0.00016 -2.37710 D11 -2.37723 0.00000 0.00000 0.00013 0.00013 -2.37710 D12 0.75054 0.00001 0.00000 0.00047 0.00047 0.75101 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.296403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,6) 123.4616 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.2596 -DE/DX = 0.0 ! ! A3 A(6,1,10) 113.2776 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.4632 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.256 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2794 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.147 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4754 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1476 -DE/DX = 0.0 ! ! A11 A(1,4,5) 121.4793 -DE/DX = 0.0 ! ! A12 A(3,4,5) 114.3682 -DE/DX = 0.0 ! ! D1 D(6,1,4,3) -0.2863 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -179.4404 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 179.2875 -DE/DX = 0.0 ! ! D4 D(10,1,4,5) 0.1334 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) -0.2921 -DE/DX = 0.0 ! ! D6 D(7,2,3,9) -179.4282 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) 179.2491 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) 0.113 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.6037 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -136.1883 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -136.2052 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 43.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C4H6|CYY113|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.82662537,-0.07739938,0.|C,1.25028263,-0.07746 338,-0.204501|C,0.43127963,0.94355462,0.050128|C,-1.00761237,0.9435716 2,-0.254603|H,-1.37341037,1.87051662,-0.705485|H,-1.50148037,-1.003967 38,0.45235|H,0.92512263,-1.00404838,-0.656776|H,2.30774063,-0.05748338 ,0.014753|H,0.79722563,1.87055262,0.500755|H,-2.88395837,-0.05767338,- 0.21978||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=1.006e-0 09|RMSF=1.762e-005|ZeroPoint=0.0785314|Thermal=0.0834481|Dipole=0.0000 702,0.0562305,-0.00023|DipoleDeriv=-0.5077349,0.0113817,-0.0049761,-0. 056226,-0.3631634,-0.001316,0.0149902,0.0097976,-0.4114803,-0.5076978, 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CICERO Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:57:31 2017.