Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\egn14\Y3_CompLabs\Exercise1\reactants\Show MO\butadien e_PM6_min2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 1.47374 -0.55566 -0.00001 H 1.08613 -1.55106 -0.00011 H 2.54763 -0.53301 0.00003 C 0.73378 0.56811 0.00004 H 1.21372 1.55177 0.00012 C -0.69439 0.60703 -0.00003 H -1.13366 1.60486 -0.00025 C -1.50723 -0.48024 0.00003 H -1.8747 -0.9539 0.92027 H -1.87456 -0.95409 -0.92018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0682 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0741 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3455 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4287 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3575 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4846 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 125.3603 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.1551 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.6278 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.9243 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.4479 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.321 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2211 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.4578 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0785 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0775 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.8323 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9994 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -179.9843 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0095 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0144 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.9918 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 90.6611 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -90.6568 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -89.3454 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 89.3367 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.473744 -0.555661 -0.000014 2 1 0 1.086131 -1.551057 -0.000105 3 1 0 2.547626 -0.533009 0.000032 4 6 0 0.733779 0.568112 0.000037 5 1 0 1.213724 1.551766 0.000115 6 6 0 -0.694386 0.607027 -0.000031 7 1 0 -1.133655 1.604859 -0.000245 8 6 0 -1.507232 -0.480240 0.000027 9 1 0 -1.874701 -0.953900 0.920273 10 1 0 -1.874555 -0.954090 -0.920183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068203 0.000000 3 H 1.074121 1.781120 0.000000 4 C 1.345516 2.148262 2.121911 0.000000 5 H 2.123407 3.105445 2.474991 1.094496 0.000000 6 C 2.460210 2.797779 3.436615 1.428695 2.129182 7 H 3.386204 3.858401 4.257031 2.135920 2.347979 8 C 2.981930 2.805741 4.055201 2.474100 3.395976 9 H 3.495369 3.157565 4.536625 3.157138 4.082085 10 H 3.495220 3.157305 4.536495 3.157105 4.082123 6 7 8 9 10 6 C 0.000000 7 H 1.090241 0.000000 8 C 1.357523 2.118301 0.000000 9 H 2.162544 2.818466 1.098290 0.000000 10 H 2.162537 2.818411 1.098293 1.840456 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 1.473744 -0.555661 -0.000014 2 1 0 1.086131 -1.551057 -0.000105 3 1 0 2.547626 -0.533009 0.000032 4 6 0 0.733779 0.568112 0.000037 5 1 0 1.213724 1.551766 0.000115 6 6 0 -0.694386 0.607027 -0.000031 7 1 0 -1.133655 1.604859 -0.000245 8 6 0 -1.507232 -0.480240 0.000027 9 1 0 -1.874701 -0.953900 0.920273 10 1 0 -1.874555 -0.954090 -0.920183 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4200410 5.9542105 4.7017519 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.784972430140 -1.050047241607 -0.000026519157 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 H2 Shell 2 S 6 bf 5 - 5 2.052489799908 -2.931072991777 -0.000198484235 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 H3 Shell 3 S 6 bf 6 - 6 4.814315314061 -1.007241396857 0.000060408245 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 C4 Shell 4 SP 6 bf 7 - 10 1.386641474592 1.073576123519 0.000069856876 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 11 - 11 2.293606295592 2.932412689523 0.000217255514 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 C6 Shell 6 SP 6 bf 12 - 15 -1.312199239588 1.147115124004 -0.000058644501 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 16 - 16 -2.142297133044 3.032744425374 -0.000463045893 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 C8 Shell 8 SP 6 bf 17 - 20 -2.848255802299 -0.907521564008 0.000050959615 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 H9 Shell 9 S 6 bf 21 - 21 -3.542671676782 -1.802609164855 1.739063874498 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 -3.542395776808 -1.802968212852 -1.738893925128 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 70.6704262696 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=887849. 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) = 0.165676943059 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0127 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 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= 30 RMS=2.72D-02 Max=1.56D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=5.85D-03 Max=5.07D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=1.89D-03 Max=9.76D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.09D-04 Max=1.30D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.00D-05 Max=1.57D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=4.64D-06 Max=1.90D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=4.70D-07 Max=2.79D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 24 RMS=9.34D-08 Max=6.30D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 3 RMS=1.67D-08 Max=5.92D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.03D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.03061 -0.94016 -0.79451 -0.67209 -0.59069 Alpha occ. eigenvalues -- -0.57752 -0.53706 -0.46438 -0.42204 -0.38330 Alpha occ. eigenvalues -- -0.27334 Alpha virt. eigenvalues -- -0.06421 0.08733 0.13479 0.15835 0.17558 Alpha virt. eigenvalues -- 0.21134 0.23514 0.24711 0.25851 0.27210 Alpha virt. eigenvalues -- 0.29027 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03061 -0.94016 -0.79451 -0.67209 -0.59069 1 1 C 1S 0.21217 0.47095 0.44616 0.26466 0.00002 2 1PX -0.08600 -0.07699 0.07356 0.07225 0.00004 3 1PY 0.07108 0.14877 -0.06894 -0.29718 0.00000 4 1PZ 0.00000 0.00001 0.00000 -0.00002 0.03815 5 2 H 1S 0.09202 0.16951 0.24101 0.27916 0.00000 6 3 H 1S 0.06310 0.18673 0.25018 0.17213 0.00003 7 4 C 1S 0.34734 0.53038 -0.15027 -0.31910 -0.00001 8 1PX -0.08779 0.10581 0.28322 -0.12209 0.00001 9 1PY -0.06347 -0.08608 -0.23379 -0.21832 0.00002 10 1PZ -0.00001 -0.00001 0.00000 -0.00002 0.08835 11 5 H 1S 0.11742 0.22842 -0.11944 -0.30661 0.00001 12 6 C 1S 0.49152 0.00913 -0.43947 0.27671 0.00002 13 1PX -0.03487 0.27796 -0.10696 -0.25822 -0.00005 14 1PY -0.15965 0.09985 -0.17179 -0.05391 0.00002 15 1PZ 0.00001 0.00000 0.00001 -0.00003 0.27034 16 7 H 1S 0.16847 0.00019 -0.26578 0.15845 0.00000 17 8 C 1S 0.59857 -0.40577 0.21155 -0.11490 0.00000 18 1PX 0.07978 0.06969 -0.15619 0.22903 -0.00004 19 1PY 0.08514 0.01444 -0.23261 0.37234 0.00011 20 1PZ -0.00001 0.00000 0.00001 -0.00005 0.70770 21 9 H 1S 0.24014 -0.19677 0.18763 -0.21784 0.45650 22 10 H 1S 0.24015 -0.19677 0.18763 -0.21780 -0.45653 6 7 8 9 10 O O O O O Eigenvalues -- -0.57752 -0.53706 -0.46438 -0.42204 -0.38330 1 1 C 1S 0.09687 -0.04212 -0.06120 0.03024 0.00002 2 1PX 0.40408 0.13956 0.44670 0.40115 -0.00005 3 1PY -0.04069 0.45327 -0.27973 0.36953 0.00000 4 1PZ 0.00000 0.00005 0.00004 0.00003 0.54398 5 2 H 1S -0.01424 -0.33951 0.04691 -0.36938 -0.00001 6 3 H 1S 0.30537 0.06984 0.28530 0.32814 -0.00001 7 4 C 1S -0.06807 0.04114 -0.00691 -0.05318 0.00000 8 1PX 0.20143 0.40188 -0.18126 -0.26401 -0.00002 9 1PY 0.33629 -0.03346 0.41788 -0.31129 -0.00009 10 1PZ 0.00000 0.00003 0.00008 -0.00006 0.61331 11 5 H 1S 0.23840 0.12035 0.23542 -0.38499 -0.00005 12 6 C 1S 0.05351 -0.06189 0.00573 0.12956 0.00002 13 1PX -0.27613 -0.38605 0.25959 0.28344 -0.00005 14 1PY 0.47491 -0.31699 -0.36945 0.07874 0.00013 15 1PZ -0.00009 0.00001 0.00013 -0.00003 0.52082 16 7 H 1S 0.36257 -0.12734 -0.30090 0.04865 0.00005 17 8 C 1S 0.00090 0.05817 0.05625 -0.03877 -0.00002 18 1PX -0.26798 0.18122 0.26476 -0.01096 -0.00003 19 1PY 0.01721 0.35294 -0.00829 -0.16525 -0.00003 20 1PZ -0.00005 -0.00006 -0.00002 0.00003 -0.11432 21 9 H 1S 0.06659 -0.14834 -0.04545 0.05116 -0.14766 22 10 H 1S 0.06663 -0.14828 -0.04537 0.05114 0.14769 11 12 13 14 15 O V V V V Eigenvalues -- -0.27334 -0.06421 0.08733 0.13479 0.15835 1 1 C 1S 0.00001 0.00450 -0.00001 0.00624 -0.00001 2 1PX 0.00001 -0.02761 0.00003 -0.00647 0.00001 3 1PY 0.00007 0.03918 0.00003 0.00180 0.00000 4 1PZ -0.60535 0.00002 -0.57663 0.00000 -0.06072 5 2 H 1S 0.00000 0.00777 0.00000 -0.00262 0.00000 6 3 H 1S -0.00001 -0.03388 0.00000 0.00755 0.00000 7 4 C 1S -0.00001 -0.09867 0.00001 0.03087 0.00001 8 1PX 0.00001 0.19259 -0.00003 -0.04655 -0.00001 9 1PY 0.00000 0.00583 -0.00005 0.00476 -0.00002 10 1PZ -0.17553 0.00000 0.75730 0.00000 0.10827 11 5 H 1S -0.00003 0.03888 0.00001 -0.02419 0.00001 12 6 C 1S 0.00002 0.02010 0.00000 -0.08183 -0.00001 13 1PX -0.00005 -0.13082 0.00001 0.04120 0.00000 14 1PY 0.00010 0.11502 -0.00004 0.07993 -0.00004 15 1PZ 0.74550 -0.00005 -0.25356 0.00000 -0.18865 16 7 H 1S 0.00000 0.22125 0.00003 0.04649 0.00002 17 8 C 1S 0.00000 -0.00661 -0.00002 0.54717 0.00000 18 1PX 0.00002 0.73505 0.00000 -0.19272 -0.00006 19 1PY -0.00002 -0.57269 -0.00003 -0.26622 0.00007 20 1PZ -0.03517 0.00012 -0.09672 0.00001 0.68957 21 9 H 1S -0.15120 0.00628 0.10086 -0.53468 -0.48657 22 10 H 1S 0.15121 0.00627 -0.10086 -0.53468 0.48657 16 17 18 19 20 V V V V V Eigenvalues -- 0.17558 0.21134 0.23514 0.24711 0.25851 1 1 C 1S 0.02959 -0.03130 0.01612 -0.25573 0.03050 2 1PX 0.00987 0.15035 -0.13791 0.26810 -0.31196 3 1PY 0.04577 -0.04629 -0.26549 -0.42196 0.25411 4 1PZ -0.00001 0.00001 -0.00003 -0.00002 0.00001 5 2 H 1S 0.04919 0.06705 -0.35858 -0.07815 0.07475 6 3 H 1S -0.07442 -0.19264 0.16657 -0.03593 0.28299 7 4 C 1S -0.08409 -0.23619 -0.20748 0.58551 -0.05754 8 1PX 0.22978 0.52397 -0.16497 0.10481 -0.23390 9 1PY 0.09022 -0.07811 -0.46528 -0.19671 0.35394 10 1PZ 0.00005 0.00000 -0.00004 -0.00002 0.00000 11 5 H 1S -0.16240 0.02986 0.58676 -0.28496 -0.14632 12 6 C 1S -0.21936 0.21075 -0.21434 -0.31079 -0.40453 13 1PX 0.44684 0.46736 0.11371 -0.10482 0.06870 14 1PY 0.45970 -0.36676 0.02767 -0.07816 -0.29264 15 1PZ -0.00004 0.00008 0.00003 0.00003 0.00006 16 7 H 1S -0.09282 0.39546 0.18900 0.28112 0.52840 17 8 C 1S 0.31918 -0.05537 0.07424 0.01938 0.00851 18 1PX 0.33168 -0.18829 0.07326 0.07113 0.03678 19 1PY 0.45931 -0.04206 0.12779 0.06774 0.10497 20 1PZ -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 21 9 H 1S 0.04471 -0.02561 0.01242 0.02039 0.02401 22 10 H 1S 0.04472 -0.02561 0.01242 0.02038 0.02400 21 22 V V Eigenvalues -- 0.27210 0.29027 1 1 C 1S -0.08324 0.61061 2 1PX 0.43716 0.17322 3 1PY 0.35690 -0.10752 4 1PZ 0.00005 0.00000 5 2 H 1S 0.50285 -0.41540 6 3 H 1S -0.36446 -0.54399 7 4 C 1S -0.03308 -0.02463 8 1PX -0.29877 -0.18046 9 1PY -0.23224 0.22763 10 1PZ -0.00003 0.00001 11 5 H 1S 0.26501 -0.06570 12 6 C 1S -0.21862 -0.10723 13 1PX -0.05816 -0.03845 14 1PY -0.00741 -0.07338 15 1PZ 0.00001 0.00000 16 7 H 1S 0.12769 0.09439 17 8 C 1S 0.02664 -0.00286 18 1PX 0.04502 0.01846 19 1PY 0.06303 0.00768 20 1PZ -0.00001 0.00000 21 9 H 1S 0.00800 0.00780 22 10 H 1S 0.00800 0.00780 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10344 2 1PX 0.03099 1.13433 3 1PY -0.03802 0.05197 1.08435 4 1PZ -0.00001 0.00000 -0.00003 1.32763 5 2 H 1S 0.55929 -0.32684 -0.74150 -0.00007 0.85466 6 3 H 1S 0.55521 0.80651 0.04908 0.00004 0.01984 7 4 C 1S 0.32493 -0.30199 0.42497 0.00003 0.00577 8 1PX 0.26189 -0.07596 0.30674 -0.00003 -0.01253 9 1PY -0.43419 0.34425 -0.39419 -0.00007 0.00686 10 1PZ -0.00002 -0.00002 -0.00007 0.88651 0.00000 11 5 H 1S -0.01995 0.01046 -0.04318 0.00000 0.08828 12 6 C 1S -0.00579 0.02442 0.00081 -0.00001 -0.01846 13 1PX -0.02072 0.03856 -0.01728 0.00002 -0.02295 14 1PY 0.01316 0.00745 0.00162 -0.00004 0.00045 15 1PZ 0.00001 0.00001 0.00003 -0.31533 0.00000 16 7 H 1S 0.03912 -0.01752 0.02582 0.00002 0.00340 17 8 C 1S -0.01420 0.01016 -0.00398 -0.00001 0.00482 18 1PX -0.01889 0.04742 -0.05264 -0.00004 0.00840 19 1PY 0.00389 -0.02484 0.02823 0.00001 -0.00251 20 1PZ 0.00000 0.00001 0.00000 -0.02780 0.00000 21 9 H 1S 0.00274 -0.00197 0.00252 0.05723 0.00307 22 10 H 1S 0.00274 -0.00197 0.00253 -0.05723 0.00307 6 7 8 9 10 6 3 H 1S 0.83654 7 4 C 1S -0.01781 1.07113 8 1PX 0.03057 0.08027 0.83733 9 1PY 0.00257 0.05299 0.03527 0.99899 10 1PZ 0.00000 0.00001 0.00000 0.00001 0.82954 11 5 H 1S -0.02111 0.57059 0.34564 0.72423 0.00005 12 6 C 1S 0.05314 0.28038 -0.49955 -0.01505 -0.00002 13 1PX 0.06856 0.43966 -0.59789 -0.00006 -0.00005 14 1PY -0.00074 -0.01296 -0.00608 0.08977 0.00003 15 1PZ 0.00000 0.00001 -0.00004 -0.00001 0.42490 16 7 H 1S 0.00679 0.03513 -0.09168 0.00427 -0.00002 17 8 C 1S 0.00562 0.00315 0.00412 0.01299 0.00000 18 1PX 0.04232 0.07902 -0.19615 -0.01337 -0.00001 19 1PY -0.02543 -0.04888 0.14630 0.01680 0.00001 20 1PZ 0.00001 0.00001 -0.00003 0.00000 -0.00283 21 9 H 1S 0.00334 0.01464 -0.02725 -0.00430 -0.04740 22 10 H 1S 0.00334 0.01463 -0.02725 -0.00431 0.04739 11 12 13 14 15 11 5 H 1S 0.89840 12 6 C 1S -0.03154 1.06978 13 1PX -0.01790 0.01655 1.05919 14 1PY -0.00222 0.07227 -0.03348 1.07319 15 1PZ -0.00001 0.00002 -0.00006 0.00011 1.80023 16 7 H 1S -0.03094 0.55064 -0.26718 0.67559 -0.00012 17 8 C 1S 0.04588 0.31498 -0.29142 -0.41615 0.00002 18 1PX -0.00362 0.29281 0.08764 -0.54937 0.00009 19 1PY 0.07032 0.40971 -0.52043 -0.21183 -0.00002 20 1PZ -0.00001 -0.00002 0.00005 0.00001 0.21113 21 9 H 1S -0.00945 -0.01477 0.02937 0.04193 -0.13243 22 10 H 1S -0.00946 -0.01476 0.02935 0.04197 0.13244 16 17 18 19 20 16 7 H 1S 0.72942 17 8 C 1S 0.00088 1.17789 18 1PX -0.21837 -0.02852 0.52589 19 1PY 0.18184 -0.04080 0.37674 0.70489 20 1PZ -0.00004 0.00000 -0.00008 0.00007 1.03028 21 9 H 1S 0.03046 0.55040 -0.26218 -0.33276 0.69057 22 10 H 1S 0.03046 0.55040 -0.26205 -0.33292 -0.69054 21 22 21 9 H 1S 0.92645 22 10 H 1S -0.08586 0.92646 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10344 2 1PX 0.00000 1.13433 3 1PY 0.00000 0.00000 1.08435 4 1PZ 0.00000 0.00000 0.00000 1.32763 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85466 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.83654 7 4 C 1S 0.00000 1.07113 8 1PX 0.00000 0.00000 0.83733 9 1PY 0.00000 0.00000 0.00000 0.99899 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.82954 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 H 1S 0.89840 12 6 C 1S 0.00000 1.06978 13 1PX 0.00000 0.00000 1.05919 14 1PY 0.00000 0.00000 0.00000 1.07319 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.80023 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.72942 17 8 C 1S 0.00000 1.17789 18 1PX 0.00000 0.00000 0.52589 19 1PY 0.00000 0.00000 0.00000 0.70489 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03028 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 0.92645 22 10 H 1S 0.00000 0.92646 Gross orbital populations: 1 1 1 C 1S 1.10344 2 1PX 1.13433 3 1PY 1.08435 4 1PZ 1.32763 5 2 H 1S 0.85466 6 3 H 1S 0.83654 7 4 C 1S 1.07113 8 1PX 0.83733 9 1PY 0.99899 10 1PZ 0.82954 11 5 H 1S 0.89840 12 6 C 1S 1.06978 13 1PX 1.05919 14 1PY 1.07319 15 1PZ 1.80023 16 7 H 1S 0.72942 17 8 C 1S 1.17789 18 1PX 0.52589 19 1PY 0.70489 20 1PZ 1.03028 21 9 H 1S 0.92645 22 10 H 1S 0.92646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.649751 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854658 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.836541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.736986 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.002393 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.729421 0.000000 0.000000 0.000000 8 C 0.000000 3.438944 0.000000 0.000000 9 H 0.000000 0.000000 0.926453 0.000000 10 H 0.000000 0.000000 0.000000 0.926458 Mulliken charges: 1 1 C -0.649751 2 H 0.145342 3 H 0.163459 4 C 0.263014 5 H 0.101604 6 C -1.002393 7 H 0.270579 8 C 0.561056 9 H 0.073547 10 H 0.073542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.340949 4 C 0.364618 6 C -0.731814 8 C 0.708145 APT charges: 1 1 C -0.649751 2 H 0.145342 3 H 0.163459 4 C 0.263014 5 H 0.101604 6 C -1.002393 7 H 0.270579 8 C 0.561056 9 H 0.073547 10 H 0.073542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.340949 4 C 0.364618 6 C -0.731814 8 C 0.708145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2183 Y= -1.2751 Z= -0.0001 Tot= 4.4068 N-N= 7.067042626962D+01 E-N=-1.146064568278D+02 KE=-1.303163611514D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030610 -0.993239 2 O -0.940164 -0.922443 3 O -0.794509 -0.805820 4 O -0.672093 -0.655648 5 O -0.590690 -0.529016 6 O -0.577516 -0.563019 7 O -0.537065 -0.484954 8 O -0.464382 -0.444843 9 O -0.422037 -0.447105 10 O -0.383297 -0.380617 11 O -0.273341 -0.289115 12 V -0.064214 -0.286975 13 V 0.087335 -0.219640 14 V 0.134790 -0.227005 15 V 0.158352 -0.183732 16 V 0.175576 -0.125440 17 V 0.211335 -0.158508 18 V 0.235143 -0.207645 19 V 0.247112 -0.177343 20 V 0.258511 -0.175075 21 V 0.272104 -0.176621 22 V 0.290267 -0.206341 Total kinetic energy from orbitals=-1.303163611514D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.157 -3.145 28.753 0.000 0.000 8.298 Calling FoFJK, ICntrl= 100147 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 -0.000028345 -0.000016376 0.000002155 2 1 -0.000010839 -0.000001556 -0.000000202 3 1 0.000003680 -0.000001611 0.000000538 4 6 0.000273592 0.000048286 -0.000004759 5 1 -0.000029197 -0.000000821 -0.000000106 6 6 -0.000205067 0.000003539 -0.000000711 7 1 0.000003492 0.000012973 0.000004417 8 6 0.000015344 -0.000094031 -0.000002209 9 1 -0.000012492 0.000026341 -0.000015351 10 1 -0.000010168 0.000023255 0.000016229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273592 RMS 0.000066486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208053 RMS 0.000041299 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00577 0.01387 0.01627 0.02777 0.03727 Eigenvalues --- 0.04086 0.06345 0.07543 0.08301 0.08533 Eigenvalues --- 0.08725 0.10699 0.10828 0.11508 0.15747 Eigenvalues --- 0.24764 0.25815 0.26804 0.27288 0.27852 Eigenvalues --- 0.28705 0.47136 0.67213 0.75582 RFO step: Lambda=-2.26460779D-07 EMin= 5.77415854D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027878 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01861 0.00001 0.00000 0.00003 0.00003 2.01864 R2 2.02979 0.00000 0.00000 0.00001 0.00001 2.02981 R3 2.54266 0.00000 0.00000 -0.00004 -0.00004 2.54262 R4 2.06830 -0.00001 0.00000 -0.00017 -0.00017 2.06813 R5 2.69984 0.00021 0.00000 0.00054 0.00054 2.70038 R6 2.06026 0.00001 0.00000 -0.00001 -0.00001 2.06025 R7 2.56535 0.00004 0.00000 0.00000 0.00000 2.56534 R8 2.07547 -0.00002 0.00000 -0.00008 -0.00008 2.07539 R9 2.07547 -0.00002 0.00000 -0.00009 -0.00009 2.07539 A1 1.96323 0.00001 0.00000 0.00005 0.00005 1.96328 A2 2.18795 -0.00001 0.00000 -0.00014 -0.00014 2.18781 A3 2.13201 0.00001 0.00000 0.00008 0.00008 2.13209 A4 2.10535 0.00006 0.00000 0.00060 0.00060 2.10595 A5 2.18034 -0.00007 0.00000 -0.00049 -0.00049 2.17985 A6 1.99749 0.00001 0.00000 -0.00011 -0.00011 1.99738 A7 2.01273 -0.00001 0.00000 -0.00026 -0.00026 2.01248 A8 2.18552 0.00001 0.00000 0.00014 0.00014 2.18566 A9 2.08493 0.00001 0.00000 0.00012 0.00012 2.08505 A10 2.14813 0.00000 0.00000 -0.00003 -0.00003 2.14810 A11 2.14811 0.00000 0.00000 -0.00001 -0.00001 2.14810 A12 1.98675 0.00000 0.00000 0.00003 0.00003 1.98678 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -3.14132 0.00000 0.00000 -0.00027 -0.00027 -3.14159 D6 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D7 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D8 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D9 1.58233 0.00002 0.00000 0.00034 0.00034 1.58268 D10 -1.58226 -0.00002 0.00000 -0.00042 -0.00042 -1.58268 D11 -1.55937 0.00002 0.00000 0.00046 0.00046 -1.55891 D12 1.55922 -0.00002 0.00000 -0.00031 -0.00031 1.55891 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.132304D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0741 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3455 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4287 -DE/DX = 0.0002 ! ! R6 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3575 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0983 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4846 -DE/DX = 0.0 ! ! A2 A(2,1,4) 125.3603 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.1551 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6278 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 124.9243 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.4479 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.321 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2211 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4578 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0785 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0775 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.8323 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9994 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9843 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0095 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0144 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9918 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 90.6611 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -90.6568 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -89.3454 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 89.3367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473744 -0.555661 -0.000014 2 1 0 1.086131 -1.551057 -0.000105 3 1 0 2.547626 -0.533009 0.000032 4 6 0 0.733779 0.568112 0.000037 5 1 0 1.213724 1.551766 0.000115 6 6 0 -0.694386 0.607027 -0.000031 7 1 0 -1.133655 1.604859 -0.000245 8 6 0 -1.507232 -0.480240 0.000027 9 1 0 -1.874701 -0.953900 0.920273 10 1 0 -1.874555 -0.954090 -0.920183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068203 0.000000 3 H 1.074121 1.781120 0.000000 4 C 1.345516 2.148262 2.121911 0.000000 5 H 2.123407 3.105445 2.474991 1.094496 0.000000 6 C 2.460210 2.797779 3.436615 1.428695 2.129182 7 H 3.386204 3.858401 4.257031 2.135920 2.347979 8 C 2.981930 2.805741 4.055201 2.474100 3.395976 9 H 3.495369 3.157565 4.536625 3.157138 4.082085 10 H 3.495220 3.157305 4.536495 3.157105 4.082123 6 7 8 9 10 6 C 0.000000 7 H 1.090241 0.000000 8 C 1.357523 2.118301 0.000000 9 H 2.162544 2.818466 1.098290 0.000000 10 H 2.162537 2.818411 1.098293 1.840456 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 1.473744 -0.555661 -0.000014 2 1 0 1.086131 -1.551057 -0.000105 3 1 0 2.547626 -0.533009 0.000032 4 6 0 0.733779 0.568112 0.000037 5 1 0 1.213724 1.551766 0.000115 6 6 0 -0.694386 0.607027 -0.000031 7 1 0 -1.133655 1.604859 -0.000245 8 6 0 -1.507232 -0.480240 0.000027 9 1 0 -1.874701 -0.953900 0.920273 10 1 0 -1.874555 -0.954090 -0.920183 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4200410 5.9542105 4.7017519 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C4H6|EGN14|22-Nov-2016|0| |# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|C,1.473744,-0.555661,-0.000014|H ,1.086131,-1.551057,-0.000105|H,2.547626,-0.533009,0.000032|C,0.733779 ,0.568112,0.000037|H,1.213724,1.551766,0.000115|C,-0.694386,0.607027,- 0.000031|H,-1.133655,1.604859,-0.000245|C,-1.507232,-0.48024,0.000027| H,-1.874701,-0.9539,0.920273|H,-1.874555,-0.95409,-0.920183||Version=E M64W-G09RevD.01|State=1-A|HF=0.1656769|RMSD=8.022e-009|RMSF=6.649e-005 |Dipole=-1.6595967,-0.5016672,-0.0000227|Polar=0.,0.,0.,0.,0.,0.|PG=C0 1 [X(C4H6)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. 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 Nov 22 18:35:30 2016. 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: "\\icnas1.cc.ic.ac.uk\egn14\Y3_CompLabs\Exercise1\reactants\Show MO\butadiene_PM6_min2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.473744,-0.555661,-0.000014 H,0,1.086131,-1.551057,-0.000105 H,0,2.547626,-0.533009,0.000032 C,0,0.733779,0.568112,0.000037 H,0,1.213724,1.551766,0.000115 C,0,-0.694386,0.607027,-0.000031 H,0,-1.133655,1.604859,-0.000245 C,0,-1.507232,-0.48024,0.000027 H,0,-1.874701,-0.9539,0.920273 H,0,-1.874555,-0.95409,-0.920183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0682 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0741 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3455 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4287 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3575 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4846 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 125.3603 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.1551 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.6278 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.9243 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.4479 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.321 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2211 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.4578 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0785 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0775 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.8323 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9994 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -179.9843 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0095 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0144 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.9918 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 90.6611 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -90.6568 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -89.3454 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 89.3367 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 1.473744 -0.555661 -0.000014 2 1 0 1.086131 -1.551057 -0.000105 3 1 0 2.547626 -0.533009 0.000032 4 6 0 0.733779 0.568112 0.000037 5 1 0 1.213724 1.551766 0.000115 6 6 0 -0.694386 0.607027 -0.000031 7 1 0 -1.133655 1.604859 -0.000245 8 6 0 -1.507232 -0.480240 0.000027 9 1 0 -1.874701 -0.953900 0.920273 10 1 0 -1.874555 -0.954090 -0.920183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068203 0.000000 3 H 1.074121 1.781120 0.000000 4 C 1.345516 2.148262 2.121911 0.000000 5 H 2.123407 3.105445 2.474991 1.094496 0.000000 6 C 2.460210 2.797779 3.436615 1.428695 2.129182 7 H 3.386204 3.858401 4.257031 2.135920 2.347979 8 C 2.981930 2.805741 4.055201 2.474100 3.395976 9 H 3.495369 3.157565 4.536625 3.157138 4.082085 10 H 3.495220 3.157305 4.536495 3.157105 4.082123 6 7 8 9 10 6 C 0.000000 7 H 1.090241 0.000000 8 C 1.357523 2.118301 0.000000 9 H 2.162544 2.818466 1.098290 0.000000 10 H 2.162537 2.818411 1.098293 1.840456 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 1.473744 -0.555661 -0.000014 2 1 0 1.086131 -1.551057 -0.000105 3 1 0 2.547626 -0.533009 0.000032 4 6 0 0.733779 0.568112 0.000037 5 1 0 1.213724 1.551766 0.000115 6 6 0 -0.694386 0.607027 -0.000031 7 1 0 -1.133655 1.604859 -0.000245 8 6 0 -1.507232 -0.480240 0.000027 9 1 0 -1.874701 -0.953900 0.920273 10 1 0 -1.874555 -0.954090 -0.920183 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4200410 5.9542105 4.7017519 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.784972430140 -1.050047241607 -0.000026519157 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 H2 Shell 2 S 6 bf 5 - 5 2.052489799908 -2.931072991777 -0.000198484235 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 H3 Shell 3 S 6 bf 6 - 6 4.814315314061 -1.007241396857 0.000060408245 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 C4 Shell 4 SP 6 bf 7 - 10 1.386641474592 1.073576123519 0.000069856876 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 11 - 11 2.293606295592 2.932412689523 0.000217255514 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 C6 Shell 6 SP 6 bf 12 - 15 -1.312199239588 1.147115124004 -0.000058644501 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 16 - 16 -2.142297133044 3.032744425374 -0.000463045893 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 C8 Shell 8 SP 6 bf 17 - 20 -2.848255802299 -0.907521564008 0.000050959615 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 H9 Shell 9 S 6 bf 21 - 21 -3.542671676782 -1.802609164855 1.739063874498 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 -3.542395776808 -1.802968212852 -1.738893925128 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 70.6704262696 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: "\\icnas1.cc.ic.ac.uk\egn14\Y3_CompLabs\Exercise1\reactants\Show MO\butadiene_PM6_min2.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=887849. 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) = 0.165676943059 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0127 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=3.74D-01 Max=3.14D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.15D-02 Max=1.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=6.93D-03 Max=4.07D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.71D-04 Max=3.52D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=1.57D-04 Max=7.48D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=2.13D-05 Max=9.21D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=6.52D-06 Max=5.92D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 27 RMS=1.74D-06 Max=6.62D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 6 RMS=2.29D-07 Max=8.20D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 2 RMS=2.89D-08 Max=1.23D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.61D-09 Max=1.43D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 34.18 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 -- -1.03061 -0.94016 -0.79451 -0.67209 -0.59069 Alpha occ. eigenvalues -- -0.57752 -0.53706 -0.46438 -0.42204 -0.38330 Alpha occ. eigenvalues -- -0.27334 Alpha virt. eigenvalues -- -0.06421 0.08733 0.13479 0.15835 0.17558 Alpha virt. eigenvalues -- 0.21134 0.23514 0.24711 0.25851 0.27210 Alpha virt. eigenvalues -- 0.29027 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03061 -0.94016 -0.79451 -0.67209 -0.59069 1 1 C 1S 0.21217 0.47095 0.44616 0.26466 0.00002 2 1PX -0.08600 -0.07699 0.07356 0.07225 0.00004 3 1PY 0.07108 0.14877 -0.06894 -0.29718 0.00000 4 1PZ 0.00000 0.00001 0.00000 -0.00002 0.03815 5 2 H 1S 0.09202 0.16951 0.24101 0.27916 0.00000 6 3 H 1S 0.06310 0.18673 0.25018 0.17213 0.00003 7 4 C 1S 0.34734 0.53038 -0.15027 -0.31910 -0.00001 8 1PX -0.08779 0.10581 0.28322 -0.12209 0.00001 9 1PY -0.06347 -0.08608 -0.23379 -0.21832 0.00002 10 1PZ -0.00001 -0.00001 0.00000 -0.00002 0.08835 11 5 H 1S 0.11742 0.22842 -0.11944 -0.30661 0.00001 12 6 C 1S 0.49152 0.00913 -0.43947 0.27671 0.00002 13 1PX -0.03487 0.27796 -0.10696 -0.25822 -0.00005 14 1PY -0.15965 0.09985 -0.17179 -0.05391 0.00002 15 1PZ 0.00001 0.00000 0.00001 -0.00003 0.27034 16 7 H 1S 0.16847 0.00019 -0.26578 0.15845 0.00000 17 8 C 1S 0.59857 -0.40577 0.21155 -0.11490 0.00000 18 1PX 0.07978 0.06969 -0.15619 0.22903 -0.00004 19 1PY 0.08514 0.01444 -0.23261 0.37234 0.00011 20 1PZ -0.00001 0.00000 0.00001 -0.00005 0.70770 21 9 H 1S 0.24014 -0.19677 0.18763 -0.21784 0.45650 22 10 H 1S 0.24015 -0.19677 0.18763 -0.21780 -0.45653 6 7 8 9 10 O O O O O Eigenvalues -- -0.57752 -0.53706 -0.46438 -0.42204 -0.38330 1 1 C 1S 0.09687 -0.04212 -0.06120 0.03024 0.00002 2 1PX 0.40408 0.13956 0.44670 0.40115 -0.00005 3 1PY -0.04069 0.45327 -0.27973 0.36953 0.00000 4 1PZ 0.00000 0.00005 0.00004 0.00003 0.54398 5 2 H 1S -0.01424 -0.33951 0.04691 -0.36938 -0.00001 6 3 H 1S 0.30537 0.06984 0.28530 0.32814 -0.00001 7 4 C 1S -0.06807 0.04114 -0.00691 -0.05318 0.00000 8 1PX 0.20143 0.40188 -0.18126 -0.26401 -0.00002 9 1PY 0.33629 -0.03346 0.41788 -0.31129 -0.00009 10 1PZ 0.00000 0.00003 0.00008 -0.00006 0.61331 11 5 H 1S 0.23840 0.12035 0.23542 -0.38499 -0.00005 12 6 C 1S 0.05351 -0.06189 0.00573 0.12956 0.00002 13 1PX -0.27613 -0.38605 0.25959 0.28344 -0.00005 14 1PY 0.47491 -0.31699 -0.36945 0.07874 0.00013 15 1PZ -0.00009 0.00001 0.00013 -0.00003 0.52082 16 7 H 1S 0.36257 -0.12734 -0.30090 0.04865 0.00005 17 8 C 1S 0.00090 0.05817 0.05625 -0.03877 -0.00002 18 1PX -0.26798 0.18122 0.26476 -0.01096 -0.00003 19 1PY 0.01721 0.35294 -0.00829 -0.16525 -0.00003 20 1PZ -0.00005 -0.00006 -0.00002 0.00003 -0.11432 21 9 H 1S 0.06659 -0.14834 -0.04545 0.05116 -0.14766 22 10 H 1S 0.06663 -0.14828 -0.04537 0.05114 0.14769 11 12 13 14 15 O V V V V Eigenvalues -- -0.27334 -0.06421 0.08733 0.13479 0.15835 1 1 C 1S 0.00001 0.00450 -0.00001 0.00624 -0.00001 2 1PX 0.00001 -0.02761 0.00003 -0.00647 0.00001 3 1PY 0.00007 0.03918 0.00003 0.00180 0.00000 4 1PZ -0.60535 0.00002 -0.57663 0.00000 -0.06072 5 2 H 1S 0.00000 0.00777 0.00000 -0.00262 0.00000 6 3 H 1S -0.00001 -0.03388 0.00000 0.00755 0.00000 7 4 C 1S -0.00001 -0.09867 0.00001 0.03087 0.00001 8 1PX 0.00001 0.19259 -0.00003 -0.04655 -0.00001 9 1PY 0.00000 0.00583 -0.00005 0.00476 -0.00002 10 1PZ -0.17553 0.00000 0.75730 0.00000 0.10827 11 5 H 1S -0.00003 0.03888 0.00001 -0.02419 0.00001 12 6 C 1S 0.00002 0.02010 0.00000 -0.08183 -0.00001 13 1PX -0.00005 -0.13082 0.00001 0.04120 0.00000 14 1PY 0.00010 0.11502 -0.00004 0.07993 -0.00004 15 1PZ 0.74550 -0.00005 -0.25356 0.00000 -0.18865 16 7 H 1S 0.00000 0.22125 0.00003 0.04649 0.00002 17 8 C 1S 0.00000 -0.00661 -0.00002 0.54717 0.00000 18 1PX 0.00002 0.73505 0.00000 -0.19272 -0.00006 19 1PY -0.00002 -0.57269 -0.00003 -0.26622 0.00007 20 1PZ -0.03517 0.00012 -0.09672 0.00001 0.68957 21 9 H 1S -0.15120 0.00628 0.10086 -0.53468 -0.48657 22 10 H 1S 0.15121 0.00627 -0.10086 -0.53468 0.48657 16 17 18 19 20 V V V V V Eigenvalues -- 0.17558 0.21134 0.23514 0.24711 0.25851 1 1 C 1S 0.02959 -0.03130 0.01612 -0.25573 0.03050 2 1PX 0.00987 0.15035 -0.13791 0.26810 -0.31196 3 1PY 0.04577 -0.04629 -0.26549 -0.42196 0.25411 4 1PZ -0.00001 0.00001 -0.00003 -0.00002 0.00001 5 2 H 1S 0.04919 0.06705 -0.35858 -0.07815 0.07475 6 3 H 1S -0.07442 -0.19264 0.16657 -0.03593 0.28299 7 4 C 1S -0.08409 -0.23619 -0.20748 0.58551 -0.05754 8 1PX 0.22978 0.52397 -0.16497 0.10481 -0.23390 9 1PY 0.09022 -0.07811 -0.46528 -0.19671 0.35394 10 1PZ 0.00005 0.00000 -0.00004 -0.00002 0.00000 11 5 H 1S -0.16240 0.02986 0.58676 -0.28496 -0.14632 12 6 C 1S -0.21936 0.21075 -0.21434 -0.31079 -0.40453 13 1PX 0.44684 0.46736 0.11371 -0.10482 0.06870 14 1PY 0.45970 -0.36676 0.02767 -0.07816 -0.29264 15 1PZ -0.00004 0.00008 0.00003 0.00003 0.00006 16 7 H 1S -0.09282 0.39546 0.18900 0.28112 0.52840 17 8 C 1S 0.31918 -0.05537 0.07424 0.01938 0.00851 18 1PX 0.33168 -0.18829 0.07326 0.07113 0.03678 19 1PY 0.45931 -0.04206 0.12779 0.06774 0.10497 20 1PZ -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 21 9 H 1S 0.04471 -0.02561 0.01242 0.02039 0.02401 22 10 H 1S 0.04472 -0.02561 0.01242 0.02038 0.02400 21 22 V V Eigenvalues -- 0.27210 0.29027 1 1 C 1S -0.08324 0.61061 2 1PX 0.43716 0.17322 3 1PY 0.35690 -0.10752 4 1PZ 0.00005 0.00000 5 2 H 1S 0.50285 -0.41540 6 3 H 1S -0.36446 -0.54399 7 4 C 1S -0.03308 -0.02463 8 1PX -0.29877 -0.18046 9 1PY -0.23224 0.22763 10 1PZ -0.00003 0.00001 11 5 H 1S 0.26501 -0.06570 12 6 C 1S -0.21862 -0.10723 13 1PX -0.05816 -0.03845 14 1PY -0.00741 -0.07338 15 1PZ 0.00001 0.00000 16 7 H 1S 0.12769 0.09439 17 8 C 1S 0.02664 -0.00286 18 1PX 0.04502 0.01846 19 1PY 0.06303 0.00768 20 1PZ -0.00001 0.00000 21 9 H 1S 0.00800 0.00780 22 10 H 1S 0.00800 0.00780 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10344 2 1PX 0.03099 1.13433 3 1PY -0.03802 0.05197 1.08435 4 1PZ -0.00001 0.00000 -0.00003 1.32763 5 2 H 1S 0.55929 -0.32684 -0.74150 -0.00007 0.85466 6 3 H 1S 0.55521 0.80651 0.04908 0.00004 0.01984 7 4 C 1S 0.32493 -0.30199 0.42497 0.00003 0.00577 8 1PX 0.26189 -0.07596 0.30674 -0.00003 -0.01253 9 1PY -0.43419 0.34425 -0.39419 -0.00007 0.00686 10 1PZ -0.00002 -0.00002 -0.00007 0.88651 0.00000 11 5 H 1S -0.01995 0.01046 -0.04318 0.00000 0.08828 12 6 C 1S -0.00579 0.02442 0.00081 -0.00001 -0.01846 13 1PX -0.02072 0.03856 -0.01728 0.00002 -0.02295 14 1PY 0.01316 0.00745 0.00162 -0.00004 0.00045 15 1PZ 0.00001 0.00001 0.00003 -0.31533 0.00000 16 7 H 1S 0.03912 -0.01752 0.02582 0.00002 0.00340 17 8 C 1S -0.01420 0.01016 -0.00398 -0.00001 0.00482 18 1PX -0.01889 0.04742 -0.05264 -0.00004 0.00840 19 1PY 0.00389 -0.02484 0.02823 0.00001 -0.00251 20 1PZ 0.00000 0.00001 0.00000 -0.02780 0.00000 21 9 H 1S 0.00274 -0.00197 0.00252 0.05723 0.00307 22 10 H 1S 0.00274 -0.00197 0.00253 -0.05723 0.00307 6 7 8 9 10 6 3 H 1S 0.83654 7 4 C 1S -0.01781 1.07113 8 1PX 0.03057 0.08027 0.83733 9 1PY 0.00257 0.05299 0.03527 0.99899 10 1PZ 0.00000 0.00001 0.00000 0.00001 0.82954 11 5 H 1S -0.02111 0.57059 0.34564 0.72423 0.00005 12 6 C 1S 0.05314 0.28038 -0.49955 -0.01505 -0.00002 13 1PX 0.06856 0.43966 -0.59789 -0.00006 -0.00005 14 1PY -0.00074 -0.01296 -0.00608 0.08977 0.00003 15 1PZ 0.00000 0.00001 -0.00004 -0.00001 0.42490 16 7 H 1S 0.00679 0.03513 -0.09168 0.00427 -0.00002 17 8 C 1S 0.00562 0.00315 0.00412 0.01299 0.00000 18 1PX 0.04232 0.07902 -0.19615 -0.01337 -0.00001 19 1PY -0.02543 -0.04888 0.14630 0.01680 0.00001 20 1PZ 0.00001 0.00001 -0.00003 0.00000 -0.00283 21 9 H 1S 0.00334 0.01464 -0.02725 -0.00430 -0.04740 22 10 H 1S 0.00334 0.01463 -0.02725 -0.00431 0.04739 11 12 13 14 15 11 5 H 1S 0.89840 12 6 C 1S -0.03154 1.06978 13 1PX -0.01790 0.01655 1.05919 14 1PY -0.00222 0.07227 -0.03348 1.07319 15 1PZ -0.00001 0.00002 -0.00006 0.00011 1.80023 16 7 H 1S -0.03094 0.55064 -0.26718 0.67559 -0.00012 17 8 C 1S 0.04588 0.31498 -0.29142 -0.41615 0.00002 18 1PX -0.00362 0.29281 0.08764 -0.54937 0.00009 19 1PY 0.07032 0.40971 -0.52043 -0.21183 -0.00002 20 1PZ -0.00001 -0.00002 0.00005 0.00001 0.21113 21 9 H 1S -0.00945 -0.01477 0.02937 0.04193 -0.13243 22 10 H 1S -0.00946 -0.01476 0.02935 0.04197 0.13244 16 17 18 19 20 16 7 H 1S 0.72942 17 8 C 1S 0.00088 1.17789 18 1PX -0.21837 -0.02852 0.52589 19 1PY 0.18184 -0.04080 0.37674 0.70489 20 1PZ -0.00004 0.00000 -0.00008 0.00007 1.03028 21 9 H 1S 0.03046 0.55040 -0.26218 -0.33276 0.69057 22 10 H 1S 0.03046 0.55040 -0.26205 -0.33292 -0.69054 21 22 21 9 H 1S 0.92645 22 10 H 1S -0.08586 0.92646 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10344 2 1PX 0.00000 1.13433 3 1PY 0.00000 0.00000 1.08435 4 1PZ 0.00000 0.00000 0.00000 1.32763 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85466 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.83654 7 4 C 1S 0.00000 1.07113 8 1PX 0.00000 0.00000 0.83733 9 1PY 0.00000 0.00000 0.00000 0.99899 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.82954 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 H 1S 0.89840 12 6 C 1S 0.00000 1.06978 13 1PX 0.00000 0.00000 1.05919 14 1PY 0.00000 0.00000 0.00000 1.07319 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.80023 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.72942 17 8 C 1S 0.00000 1.17789 18 1PX 0.00000 0.00000 0.52589 19 1PY 0.00000 0.00000 0.00000 0.70489 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03028 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 0.92645 22 10 H 1S 0.00000 0.92646 Gross orbital populations: 1 1 1 C 1S 1.10344 2 1PX 1.13433 3 1PY 1.08435 4 1PZ 1.32763 5 2 H 1S 0.85466 6 3 H 1S 0.83654 7 4 C 1S 1.07113 8 1PX 0.83733 9 1PY 0.99899 10 1PZ 0.82954 11 5 H 1S 0.89840 12 6 C 1S 1.06978 13 1PX 1.05919 14 1PY 1.07319 15 1PZ 1.80023 16 7 H 1S 0.72942 17 8 C 1S 1.17789 18 1PX 0.52589 19 1PY 0.70489 20 1PZ 1.03028 21 9 H 1S 0.92645 22 10 H 1S 0.92646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.649751 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854658 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.836541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.736986 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.002393 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.729421 0.000000 0.000000 0.000000 8 C 0.000000 3.438944 0.000000 0.000000 9 H 0.000000 0.000000 0.926453 0.000000 10 H 0.000000 0.000000 0.000000 0.926458 Mulliken charges: 1 1 C -0.649751 2 H 0.145342 3 H 0.163459 4 C 0.263014 5 H 0.101604 6 C -1.002393 7 H 0.270579 8 C 0.561056 9 H 0.073547 10 H 0.073542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.340949 4 C 0.364618 6 C -0.731814 8 C 0.708145 APT charges: 1 1 C -0.967940 2 H 0.180742 3 H 0.230147 4 C 0.981557 5 H 0.074416 6 C -1.993767 7 H 0.446970 8 C 1.000143 9 H 0.023897 10 H 0.023855 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.557050 4 C 1.055974 6 C -1.546797 8 C 1.047896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2183 Y= -1.2751 Z= -0.0001 Tot= 4.4068 N-N= 7.067042626962D+01 E-N=-1.146064568276D+02 KE=-1.303163611575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030610 -0.993239 2 O -0.940164 -0.922443 3 O -0.794509 -0.805820 4 O -0.672093 -0.655648 5 O -0.590690 -0.529016 6 O -0.577516 -0.563019 7 O -0.537065 -0.484954 8 O -0.464382 -0.444843 9 O -0.422037 -0.447105 10 O -0.383297 -0.380617 11 O -0.273341 -0.289115 12 V -0.064214 -0.286975 13 V 0.087335 -0.219640 14 V 0.134790 -0.227005 15 V 0.158352 -0.183732 16 V 0.175576 -0.125440 17 V 0.211335 -0.158508 18 V 0.235143 -0.207645 19 V 0.247112 -0.177343 20 V 0.258511 -0.175075 21 V 0.272104 -0.176621 22 V 0.290267 -0.206341 Total kinetic energy from orbitals=-1.303163611575D+01 Exact polarizability: 49.959 -4.621 38.426 -0.001 0.000 14.160 Approx polarizability: 30.157 -3.145 28.753 0.000 0.000 8.298 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 --- -6.9603 -6.8406 -1.9641 -0.0097 0.5684 3.5168 Low frequencies --- 193.3081 202.8713 455.6214 Diagonal vibrational polarizability: 34.3666872 21.1043631 37.6788380 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 -- 193.3080 202.8711 455.6214 Red. masses -- 2.9033 1.4174 1.1730 Frc consts -- 0.0639 0.0344 0.1435 IR Inten -- 39.9138 9.3501 116.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.08 0.00 0.00 0.00 0.07 0.00 0.00 0.04 2 1 0.37 0.02 0.00 0.00 0.00 0.53 0.00 0.00 -0.31 3 1 0.22 0.26 0.00 0.00 0.00 -0.18 0.00 0.00 0.43 4 6 0.04 -0.05 0.00 0.00 0.00 -0.12 0.00 0.00 -0.04 5 1 -0.07 0.02 0.00 0.00 0.00 -0.48 0.00 0.00 0.15 6 6 0.04 -0.17 0.00 0.00 0.00 0.12 0.00 0.00 -0.11 7 1 0.06 -0.13 0.00 0.00 0.00 0.44 0.00 0.00 0.57 8 6 -0.28 0.08 0.00 0.00 0.00 -0.07 0.00 0.00 0.02 9 1 -0.47 0.23 0.00 0.12 -0.27 -0.16 0.38 -0.14 0.11 10 1 -0.47 0.23 0.00 -0.12 0.27 -0.16 -0.38 0.14 0.11 4 5 6 A A A Frequencies -- 495.5906 612.8555 951.6855 Red. masses -- 2.6446 1.4422 1.2275 Frc consts -- 0.3827 0.3192 0.6550 IR Inten -- 31.0613 103.1162 0.6870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 2 1 -0.60 0.20 0.00 0.00 0.00 -0.46 0.00 0.00 -0.37 3 1 -0.15 -0.43 0.00 0.00 0.00 0.71 0.00 0.00 0.04 4 6 0.14 0.22 0.00 0.00 0.00 -0.13 0.00 0.00 0.14 5 1 0.11 0.20 0.00 0.00 0.00 -0.15 0.00 0.00 -0.90 6 6 0.14 -0.19 0.00 0.00 0.00 0.15 0.00 0.00 -0.02 7 1 -0.12 -0.26 0.00 0.00 0.00 -0.34 0.00 0.00 0.11 8 6 -0.03 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 -0.21 0.07 0.00 -0.16 -0.10 -0.12 0.01 0.10 0.04 10 1 -0.21 0.07 0.00 0.16 0.10 -0.12 -0.01 -0.10 0.04 7 8 9 A A A Frequencies -- 956.2675 972.5818 1003.3263 Red. masses -- 1.3700 1.3774 1.5118 Frc consts -- 0.7381 0.7676 0.8967 IR Inten -- 55.2890 111.0318 184.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.06 2 1 -0.45 0.22 0.00 0.00 0.00 -0.64 0.00 0.00 -0.21 3 1 0.10 -0.59 0.00 0.00 0.00 -0.66 0.00 0.00 -0.20 4 6 0.03 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 5 1 -0.15 0.07 0.00 0.00 0.00 0.06 0.00 0.00 0.10 6 6 -0.10 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.13 7 1 0.41 0.22 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 8 6 -0.07 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.15 9 1 0.13 -0.20 -0.02 -0.13 -0.16 -0.11 0.35 0.47 0.29 10 1 0.13 -0.20 0.02 0.13 0.16 -0.11 -0.35 -0.47 0.29 10 11 12 A A A Frequencies -- 1013.9641 1153.5955 1225.2010 Red. masses -- 1.1864 1.8088 1.3893 Frc consts -- 0.7187 1.4182 1.2287 IR Inten -- 148.4982 29.9311 70.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 -0.01 -0.07 0.00 0.02 0.01 0.00 2 1 0.15 -0.06 0.00 0.33 -0.17 0.00 0.04 0.00 0.00 3 1 -0.08 0.35 0.00 0.02 0.11 0.00 0.02 -0.08 0.00 4 6 0.00 0.03 0.00 0.16 0.10 0.00 0.01 0.02 0.00 5 1 0.01 0.02 0.00 0.51 -0.09 0.00 0.45 -0.19 0.00 6 6 0.03 -0.07 0.00 -0.07 0.06 0.00 -0.07 0.08 0.00 7 1 0.85 0.28 0.00 -0.24 -0.04 0.00 0.22 0.18 0.00 8 6 -0.02 -0.01 0.00 -0.15 -0.01 0.00 0.07 -0.13 0.00 9 1 0.08 -0.08 0.00 0.16 -0.44 -0.09 -0.54 0.10 -0.13 10 1 0.08 -0.08 0.00 0.16 -0.44 0.09 -0.54 0.10 0.13 13 14 15 A A A Frequencies -- 1289.0449 1324.7035 1363.1633 Red. masses -- 1.1844 1.1040 1.5186 Frc consts -- 1.1595 1.1414 1.6626 IR Inten -- 94.1048 16.6713 22.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 0.01 -0.02 0.00 0.04 -0.10 0.00 2 1 -0.41 0.22 0.00 -0.42 0.15 0.00 -0.43 0.10 0.00 3 1 0.00 0.23 0.00 0.00 0.44 0.00 0.04 0.59 0.00 4 6 -0.08 -0.05 0.00 0.01 -0.04 0.00 0.12 0.03 0.00 5 1 0.68 -0.40 0.00 -0.19 0.06 0.00 -0.19 0.15 0.00 6 6 0.04 -0.03 0.00 0.05 0.02 0.00 -0.09 0.04 0.00 7 1 -0.03 -0.04 0.00 -0.06 -0.02 0.00 0.00 0.04 0.00 8 6 -0.03 0.01 0.00 0.03 0.05 0.00 -0.03 -0.09 0.00 9 1 0.18 0.03 0.10 -0.23 -0.36 -0.31 0.08 0.32 0.25 10 1 0.18 0.03 -0.10 -0.23 -0.36 0.31 0.08 0.32 -0.25 16 17 18 A A A Frequencies -- 1430.8436 1640.6779 1738.2969 Red. masses -- 1.0413 8.0166 9.0411 Frc consts -- 1.2560 12.7141 16.0960 IR Inten -- 72.5981 727.2000 494.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.08 0.00 -0.30 0.44 0.00 2 1 0.00 0.00 -0.01 0.05 0.06 0.00 0.14 0.25 0.00 3 1 0.00 0.00 0.08 -0.08 -0.08 0.00 -0.22 -0.02 0.00 4 6 0.00 0.00 -0.05 -0.07 -0.10 0.00 0.46 -0.46 0.00 5 1 0.00 0.00 0.05 -0.39 0.15 0.00 -0.14 -0.18 0.00 6 6 0.00 0.00 0.00 0.47 0.40 0.00 -0.14 0.02 0.00 7 1 0.00 0.00 0.61 -0.01 0.14 0.00 -0.20 -0.15 0.00 8 6 0.00 0.00 -0.01 -0.31 -0.38 0.00 0.02 0.00 0.00 9 1 -0.43 0.35 0.01 -0.03 -0.12 0.24 -0.01 0.08 0.04 10 1 0.43 -0.35 0.01 -0.03 -0.12 -0.24 -0.01 0.08 -0.04 19 20 21 A A A Frequencies -- 2621.9354 2668.4828 2720.9707 Red. masses -- 1.0969 1.0528 1.0633 Frc consts -- 4.4428 4.4170 4.6381 IR Inten -- 1.5048 0.2590 298.5067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.08 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.17 -0.35 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 7 1 0.00 0.00 0.00 -0.02 0.05 0.00 -0.35 0.84 0.00 8 6 0.00 0.00 0.09 0.04 0.05 0.00 0.00 -0.01 0.00 9 1 0.26 0.33 -0.57 -0.23 -0.30 0.59 0.02 0.01 -0.03 10 1 -0.26 -0.33 -0.57 -0.23 -0.30 -0.59 0.02 0.01 0.03 22 23 24 A A A Frequencies -- 2735.7452 2762.6108 2820.3530 Red. masses -- 1.0721 1.0949 1.0531 Frc consts -- 4.7276 4.9235 4.9355 IR Inten -- 101.1363 85.5190 119.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.07 -0.04 0.00 0.03 -0.06 0.00 2 1 -0.10 -0.30 0.00 0.16 0.53 0.00 0.28 0.71 0.00 3 1 -0.32 0.01 0.00 0.69 -0.03 0.00 -0.65 -0.02 0.00 4 6 -0.02 -0.06 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 5 1 0.35 0.72 0.00 0.19 0.40 0.00 0.02 0.05 0.00 6 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.15 0.35 0.00 -0.04 0.10 0.00 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 92.93189 303.10336 383.84441 X 0.99995 0.01010 0.00000 Y -0.01010 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.93201 0.28576 0.22565 Rotational constants (GHZ): 19.42004 5.95421 4.70175 Zero-point vibrational energy 205480.7 (Joules/Mol) 49.11107 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 278.13 291.89 655.54 713.04 881.76 (Kelvin) 1369.26 1375.85 1399.33 1443.56 1458.87 1659.76 1762.79 1854.65 1905.95 1961.29 2058.66 2360.57 2501.02 3772.38 3839.35 3914.87 3936.12 3974.78 4057.85 Zero-point correction= 0.078263 (Hartree/Particle) Thermal correction to Energy= 0.083140 Thermal correction to Enthalpy= 0.084084 Thermal correction to Gibbs Free Energy= 0.051463 Sum of electronic and zero-point Energies= 0.243940 Sum of electronic and thermal Energies= 0.248817 Sum of electronic and thermal Enthalpies= 0.249761 Sum of electronic and thermal Free Energies= 0.217140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.171 16.277 68.657 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.895 Vibrational 50.394 10.315 6.878 Vibration 1 0.635 1.849 2.196 Vibration 2 0.639 1.836 2.107 Vibration 3 0.814 1.348 0.779 Vibration 4 0.851 1.260 0.669 Vibration 5 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.213111D-23 -23.671393 -54.505397 Total V=0 0.212437D+13 12.327231 28.384498 Vib (Bot) 0.366600D-35 -35.435807 -81.593961 Vib (Bot) 1 0.103409D+01 0.014558 0.033521 Vib (Bot) 2 0.981781D+00 -0.007985 -0.018387 Vib (Bot) 3 0.374659D+00 -0.426364 -0.981739 Vib (Bot) 4 0.332926D+00 -0.477652 -1.099834 Vib (Bot) 5 0.240419D+00 -0.619031 -1.425371 Vib (V=0) 0.365441D+01 0.562817 1.295934 Vib (V=0) 1 0.164863D+01 0.217122 0.499942 Vib (V=0) 2 0.160177D+01 0.204600 0.471109 Vib (V=0) 3 0.112480D+01 0.051074 0.117601 Vib (V=0) 4 0.110070D+01 0.041669 0.095946 Vib (V=0) 5 0.105480D+01 0.023170 0.053350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.372222D+05 4.570802 10.524660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028345 -0.000016376 0.000002155 2 1 -0.000010839 -0.000001556 -0.000000202 3 1 0.000003680 -0.000001611 0.000000538 4 6 0.000273592 0.000048286 -0.000004760 5 1 -0.000029197 -0.000000821 -0.000000106 6 6 -0.000205068 0.000003539 -0.000000712 7 1 0.000003492 0.000012973 0.000004417 8 6 0.000015344 -0.000094031 -0.000002208 9 1 -0.000012491 0.000026341 -0.000015351 10 1 -0.000010168 0.000023256 0.000016229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273592 RMS 0.000066486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208053 RMS 0.000041299 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 --- 0.00577 0.01387 0.01627 0.02777 0.03727 Eigenvalues --- 0.04086 0.06345 0.07543 0.08301 0.08533 Eigenvalues --- 0.08725 0.10699 0.10828 0.11508 0.15747 Eigenvalues --- 0.24764 0.25815 0.26804 0.27288 0.27852 Eigenvalues --- 0.28705 0.47136 0.67213 0.75582 Angle between quadratic step and forces= 45.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027879 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01861 0.00001 0.00000 0.00003 0.00003 2.01864 R2 2.02979 0.00000 0.00000 0.00001 0.00001 2.02981 R3 2.54266 0.00000 0.00000 -0.00004 -0.00004 2.54262 R4 2.06830 -0.00001 0.00000 -0.00017 -0.00017 2.06813 R5 2.69984 0.00021 0.00000 0.00054 0.00054 2.70038 R6 2.06026 0.00001 0.00000 -0.00001 -0.00001 2.06025 R7 2.56535 0.00004 0.00000 0.00000 0.00000 2.56534 R8 2.07547 -0.00002 0.00000 -0.00008 -0.00008 2.07539 R9 2.07547 -0.00002 0.00000 -0.00009 -0.00009 2.07539 A1 1.96323 0.00001 0.00000 0.00005 0.00005 1.96328 A2 2.18795 -0.00001 0.00000 -0.00014 -0.00014 2.18781 A3 2.13201 0.00001 0.00000 0.00008 0.00008 2.13209 A4 2.10535 0.00006 0.00000 0.00060 0.00060 2.10595 A5 2.18034 -0.00007 0.00000 -0.00049 -0.00049 2.17985 A6 1.99749 0.00001 0.00000 -0.00011 -0.00011 1.99738 A7 2.01273 -0.00001 0.00000 -0.00026 -0.00026 2.01248 A8 2.18552 0.00001 0.00000 0.00014 0.00014 2.18566 A9 2.08493 0.00001 0.00000 0.00012 0.00012 2.08505 A10 2.14813 0.00000 0.00000 -0.00003 -0.00003 2.14810 A11 2.14811 0.00000 0.00000 -0.00001 -0.00001 2.14810 A12 1.98675 0.00000 0.00000 0.00003 0.00003 1.98678 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -3.14132 0.00000 0.00000 -0.00027 -0.00027 -3.14159 D6 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D7 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D8 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D9 1.58233 0.00002 0.00000 0.00034 0.00034 1.58268 D10 -1.58226 -0.00002 0.00000 -0.00042 -0.00042 -1.58268 D11 -1.55937 0.00002 0.00000 0.00046 0.00046 -1.55891 D12 1.55922 -0.00002 0.00000 -0.00031 -0.00031 1.55891 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.132301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0741 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3455 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4287 -DE/DX = 0.0002 ! ! R6 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3575 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0983 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4846 -DE/DX = 0.0 ! ! A2 A(2,1,4) 125.3603 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.1551 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6278 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 124.9243 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.4479 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.321 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2211 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4578 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0785 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0775 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.8323 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9994 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9843 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0095 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0144 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9918 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 90.6611 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -90.6568 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -89.3454 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 89.3367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H6|EGN14|22-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.473744,-0.555661,-0.000014|H,1.086131,-1.551057 ,-0.000105|H,2.547626,-0.533009,0.000032|C,0.733779,0.568112,0.000037| H,1.213724,1.551766,0.000115|C,-0.694386,0.607027,-0.000031|H,-1.13365 5,1.604859,-0.000245|C,-1.507232,-0.48024,0.000027|H,-1.874701,-0.9539 ,0.920273|H,-1.874555,-0.95409,-0.920183||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.1656769|RMSD=1.181e-009|RMSF=6.649e-005|ZeroPoint=0.078263 5|Thermal=0.0831402|Dipole=-1.6595967,-0.5016672,-0.0000227|DipoleDeri v=-1.0899197,0.0782654,0.0000086,0.5536586,-0.9043393,0.0000117,-0.000 0324,0.0000287,-0.9095597,0.0882873,0.0219253,-0.0000013,-0.0905169,0. 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 18:35:32 2016.