Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10712. 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 02-Nov-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\BUTADIENEORBITALS.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 1.50726 -0.48028 0.00006 H 1.87496 -0.95381 -0.92014 H 1.87476 -0.9537 0.92035 C 0.69437 0.60703 -0.00004 H 1.13378 1.60478 -0.00004 C -0.734 0.56819 -0.00006 H -1.21364 1.55199 0.00004 C -1.47371 -0.55575 -0.00001 H -1.08575 -1.55104 -0.00057 H -2.54761 -0.53343 0.00057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3576 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4289 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3455 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0682 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0751 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0714 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.449 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2246 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3264 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.4333 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.9081 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.6586 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 125.3538 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 122.1596 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 112.4866 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -89.3196 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 90.6843 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 89.3217 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -90.6745 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9898 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0013 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0064 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.9976 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.0406 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.9627 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.9688 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.028 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 1.507257 -0.480275 0.000061 2 1 0 1.874964 -0.953810 -0.920139 3 1 0 1.874759 -0.953699 0.920352 4 6 0 0.694370 0.607034 -0.000035 5 1 0 1.133777 1.604778 -0.000040 6 6 0 -0.734001 0.568192 -0.000055 7 1 0 -1.213639 1.551990 0.000039 8 6 0 -1.473710 -0.555750 -0.000007 9 1 0 -1.085748 -1.551037 -0.000565 10 1 0 -2.547605 -0.533427 0.000567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098277 0.000000 3 H 1.098237 1.840491 0.000000 4 C 1.357581 2.162551 2.162480 0.000000 5 H 2.118238 2.818211 2.818152 1.090216 0.000000 6 C 2.474373 3.157490 3.157361 1.428899 2.136143 7 H 3.396082 4.082307 4.082114 2.129188 2.348009 8 C 2.981922 3.495527 3.495378 2.460211 3.386277 9 H 2.805389 3.157232 3.157452 2.797515 3.858168 10 H 4.055210 4.536908 4.536511 3.436721 4.257287 6 7 8 9 10 6 C 0.000000 7 H 1.094491 0.000000 8 C 1.345517 2.123724 0.000000 9 H 2.148222 3.105661 1.068228 0.000000 10 H 2.121962 2.475567 1.074127 1.781167 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 1.507257 -0.480275 0.000061 2 1 0 1.874964 -0.953810 -0.920139 3 1 0 1.874759 -0.953699 0.920352 4 6 0 0.694370 0.607034 -0.000035 5 1 0 1.133777 1.604778 -0.000040 6 6 0 -0.734001 0.568192 -0.000055 7 1 0 -1.213639 1.551990 0.000039 8 6 0 -1.473710 -0.555750 -0.000007 9 1 0 -1.085748 -1.551037 -0.000565 10 1 0 -2.547605 -0.533427 0.000567 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4179720 5.9539101 4.7014491 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.848302654909 -0.907588391310 0.000115399276 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 3.543168147544 -1.802439882444 -1.738810588206 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 3.542780753694 -1.802230122828 1.739213351835 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 1.312168927168 1.147127899754 -0.000066014433 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 2.142527890756 3.032590778461 -0.000075463064 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 -1.387061081818 1.073727261399 -0.000103808956 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 -2.293445473045 2.932836086435 0.000073825301 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 -2.784908591761 -1.050215253940 -0.000013102101 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 -2.051766734330 -2.931035135835 -0.001067569283 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 -4.814276035609 -1.008030819211 0.001071600699 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 70.6692000913 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) = 0.165676864620 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=9.77D-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=2.50D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 25 RMS=8.02D-08 Max=5.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=1.09D-08 Max=7.59D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.46D-09 Max=5.10D-09 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 -- -1.03056 -0.94015 -0.79447 -0.67209 -0.59069 Alpha occ. eigenvalues -- -0.57749 -0.53704 -0.46439 -0.42205 -0.38327 Alpha occ. eigenvalues -- -0.27334 Alpha virt. eigenvalues -- -0.06421 0.08733 0.13480 0.15837 0.17558 Alpha virt. eigenvalues -- 0.21132 0.23514 0.24710 0.25852 0.27209 Alpha virt. eigenvalues -- 0.29025 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03056 -0.94015 -0.79447 -0.67209 -0.59069 1 1 C 1S 0.59867 -0.40565 0.21147 -0.11492 -0.00002 2 1PX -0.07971 -0.06972 0.15622 -0.22910 -0.00007 3 1PY 0.08513 0.01443 -0.23258 0.37228 0.00005 4 1PZ 0.00000 -0.00001 0.00002 -0.00006 0.70770 5 2 H 1S 0.24021 -0.19673 0.18759 -0.21780 -0.45656 6 3 H 1S 0.24023 -0.19674 0.18758 -0.21782 0.45653 7 4 C 1S 0.49144 0.00918 -0.43951 0.27681 0.00000 8 1PX 0.03497 -0.27790 0.10694 0.25814 0.00001 9 1PY -0.15965 0.09979 -0.17177 -0.05387 0.00002 10 1PZ 0.00002 -0.00001 0.00000 -0.00001 0.27027 11 5 H 1S 0.16847 0.00018 -0.26580 0.15853 0.00001 12 6 C 1S 0.34722 0.53043 -0.15040 -0.31915 -0.00002 13 1PX 0.08774 -0.10576 -0.28313 0.12215 -0.00001 14 1PY -0.06349 -0.08616 -0.23383 -0.21832 0.00001 15 1PZ 0.00001 0.00001 0.00000 -0.00002 0.08829 16 7 H 1S 0.11738 0.22839 -0.11961 -0.30666 0.00000 17 8 C 1S 0.21217 0.47103 0.44612 0.26458 0.00001 18 1PX 0.08597 0.07698 -0.07359 -0.07217 -0.00004 19 1PY 0.07107 0.14879 -0.06903 -0.29719 0.00000 20 1PZ -0.00001 0.00000 0.00000 -0.00003 0.03813 21 9 H 1S 0.09204 0.16956 0.24101 0.27911 -0.00002 22 10 H 1S 0.06310 0.18675 0.25019 0.17210 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.57749 -0.53704 -0.46439 -0.42205 -0.38327 1 1 C 1S 0.00082 0.05816 -0.05631 0.03872 0.00001 2 1PX 0.26798 -0.18130 0.26484 -0.01084 0.00007 3 1PY 0.01722 0.35288 0.00823 0.16532 0.00011 4 1PZ -0.00002 -0.00008 0.00006 0.00010 -0.11425 5 2 H 1S 0.06663 -0.14826 0.04543 -0.05126 0.14758 6 3 H 1S 0.06657 -0.14832 0.04548 -0.05104 -0.14763 7 4 C 1S 0.05348 -0.06188 -0.00567 -0.12963 -0.00012 8 1PX 0.27608 0.38601 0.25946 0.28377 0.00022 9 1PY 0.47485 -0.31700 0.36954 -0.07856 0.00002 10 1PZ 0.00000 0.00004 -0.00005 -0.00027 0.52069 11 5 H 1S 0.36253 -0.12733 0.30095 -0.04846 0.00000 12 6 C 1S -0.06805 0.04112 0.00686 0.05315 0.00002 13 1PX -0.20140 -0.40186 -0.18114 -0.26423 -0.00015 14 1PY 0.33628 -0.03352 -0.41803 0.31100 0.00015 15 1PZ 0.00005 0.00008 -0.00011 -0.00048 0.61334 16 7 H 1S 0.23839 0.12020 -0.23566 0.38483 0.00027 17 8 C 1S 0.09690 -0.04206 0.06119 -0.03014 -0.00001 18 1PX -0.40417 -0.13981 0.44628 0.40145 0.00064 19 1PY -0.04084 0.45327 0.28011 -0.36918 -0.00042 20 1PZ 0.00013 0.00018 -0.00020 -0.00079 0.54412 21 9 H 1S -0.01425 -0.33954 -0.04716 0.36933 0.00030 22 10 H 1S 0.30546 0.06995 -0.28507 -0.32824 -0.00031 11 12 13 14 15 O V V V V Eigenvalues -- -0.27334 -0.06421 0.08733 0.13480 0.15837 1 1 C 1S 0.00000 0.00646 0.00000 0.54715 0.00014 2 1PX -0.00002 0.73492 0.00004 0.19292 0.00003 3 1PY -0.00002 0.57287 0.00001 -0.26611 -0.00010 4 1PZ -0.03518 0.00005 -0.09665 -0.00018 0.68958 5 2 H 1S 0.15122 -0.00620 -0.10080 -0.53484 0.48641 6 3 H 1S -0.15120 -0.00620 0.10080 -0.53454 -0.48675 7 4 C 1S 0.00004 -0.02009 0.00005 -0.08182 0.00001 8 1PX -0.00011 -0.13079 -0.00007 -0.04109 0.00002 9 1PY 0.00002 -0.11507 -0.00002 0.07992 -0.00004 10 1PZ 0.74565 0.00000 -0.25352 0.00006 -0.18860 11 5 H 1S 0.00000 -0.22126 -0.00001 0.04642 0.00003 12 6 C 1S -0.00001 0.09865 -0.00004 0.03093 0.00000 13 1PX 0.00001 0.19261 0.00001 0.04666 0.00002 14 1PY -0.00003 -0.00583 -0.00003 0.00475 -0.00001 15 1PZ -0.17544 -0.00005 0.75732 -0.00003 0.10819 16 7 H 1S -0.00010 -0.03886 -0.00004 -0.02418 0.00001 17 8 C 1S -0.00001 -0.00450 -0.00001 0.00624 0.00000 18 1PX -0.00034 -0.02759 -0.00028 0.00647 -0.00003 19 1PY 0.00021 -0.03921 0.00019 0.00179 0.00002 20 1PZ -0.60520 0.00000 -0.57666 0.00001 -0.06067 21 9 H 1S -0.00002 -0.00778 0.00009 -0.00263 0.00001 22 10 H 1S 0.00003 0.03388 -0.00009 0.00757 -0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.17558 0.21132 0.23514 0.24710 0.25852 1 1 C 1S 0.31921 0.05543 0.07419 0.01942 0.00853 2 1PX -0.33164 -0.18849 -0.07310 -0.07113 -0.03677 3 1PY 0.45924 0.04233 0.12769 0.06778 0.10500 4 1PZ 0.00002 0.00000 -0.00001 0.00000 0.00000 5 2 H 1S 0.04469 0.02572 0.01239 0.02038 0.02400 6 3 H 1S 0.04460 0.02569 0.01238 0.02037 0.02399 7 4 C 1S -0.21930 -0.21122 -0.21393 -0.31067 -0.40462 8 1PX -0.44691 0.46726 -0.11414 0.10453 -0.06889 9 1PY 0.45971 0.36669 0.02745 -0.07813 -0.29276 10 1PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00000 11 5 H 1S -0.09279 -0.39498 0.18903 0.28117 0.52869 12 6 C 1S -0.08409 0.23614 -0.20830 0.58524 -0.05739 13 1PX -0.22991 0.52419 0.16471 -0.10496 0.23365 14 1PY 0.09019 0.07786 -0.46500 -0.19732 0.35377 15 1PZ 0.00000 0.00005 0.00002 0.00005 0.00002 16 7 H 1S -0.16238 -0.02962 0.58700 -0.28437 -0.14642 17 8 C 1S 0.02956 0.03128 0.01655 -0.25572 0.03022 18 1PX -0.00994 0.15038 0.13825 -0.26784 0.31158 19 1PY 0.04575 0.04619 -0.26505 -0.42260 0.25418 20 1PZ 0.00006 -0.00014 -0.00022 -0.00001 -0.00010 21 9 H 1S 0.04925 -0.06724 -0.35862 -0.07875 0.07504 22 10 H 1S -0.07447 0.19274 0.16642 -0.03578 0.28285 21 22 V V Eigenvalues -- 0.27209 0.29025 1 1 C 1S 0.02664 -0.00288 2 1PX -0.04502 -0.01844 3 1PY 0.06303 0.00767 4 1PZ -0.00001 0.00000 5 2 H 1S 0.00800 0.00780 6 3 H 1S 0.00800 0.00780 7 4 C 1S -0.21862 -0.10720 8 1PX 0.05815 0.03839 9 1PY -0.00744 -0.07345 10 1PZ 0.00002 0.00000 11 5 H 1S 0.12773 0.09447 12 6 C 1S -0.03292 -0.02461 13 1PX 0.29862 0.18036 14 1PY -0.23248 0.22785 15 1PZ -0.00008 -0.00001 16 7 H 1S 0.26503 -0.06593 17 8 C 1S -0.08324 0.61062 18 1PX -0.43752 -0.17309 19 1PY 0.35646 -0.10753 20 1PZ 0.00033 0.00004 21 9 H 1S 0.50266 -0.41538 22 10 H 1S -0.36467 -0.54393 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.17789 2 1PX 0.02855 0.52609 3 1PY -0.04076 -0.37678 0.70473 4 1PZ 0.00000 -0.00003 -0.00003 1.03027 5 2 H 1S 0.55041 0.26227 -0.33277 -0.69052 0.92646 6 3 H 1S 0.55042 0.26213 -0.33271 0.69060 -0.08587 7 4 C 1S 0.31495 -0.29286 0.40969 -0.00004 -0.01476 8 1PX 0.29134 0.08759 0.52043 -0.00003 -0.02935 9 1PY -0.41618 0.54944 -0.21179 0.00007 0.04196 10 1PZ 0.00002 -0.00002 0.00005 0.21111 0.13243 11 5 H 1S 0.00084 0.21836 0.18191 0.00001 0.03046 12 6 C 1S 0.00316 -0.07897 -0.04888 -0.00001 0.01464 13 1PX -0.00410 -0.19611 -0.14636 -0.00001 0.02726 14 1PY 0.01299 0.01334 0.01679 0.00000 -0.00431 15 1PZ 0.00000 0.00004 0.00003 -0.00283 0.04738 16 7 H 1S 0.04586 0.00360 0.07030 -0.00001 -0.00946 17 8 C 1S -0.01420 0.01889 0.00389 0.00000 0.00274 18 1PX -0.01016 0.04740 0.02484 -0.00001 0.00195 19 1PY -0.00398 0.05265 0.02826 0.00001 0.00255 20 1PZ -0.00001 0.00002 -0.00001 -0.02779 -0.05721 21 9 H 1S 0.00482 -0.00841 -0.00252 0.00000 0.00308 22 10 H 1S 0.00563 -0.04232 -0.02544 0.00000 0.00333 6 7 8 9 10 6 3 H 1S 0.92646 7 4 C 1S -0.01476 1.06982 8 1PX -0.02932 -0.01658 1.05920 9 1PY 0.04195 0.07228 0.03346 1.07312 10 1PZ -0.13242 0.00001 -0.00007 0.00002 1.80031 11 5 H 1S 0.03046 0.55068 0.26722 0.67554 -0.00001 12 6 C 1S 0.01464 0.28030 -0.43958 -0.01293 -0.00003 13 1PX 0.02725 0.49955 -0.59798 0.00612 -0.00002 14 1PY -0.00430 -0.01508 0.00010 0.08973 -0.00001 15 1PZ -0.04739 -0.00005 0.00005 0.00001 0.42481 16 7 H 1S -0.00944 -0.03154 0.01791 -0.00220 -0.00003 17 8 C 1S 0.00274 -0.00580 0.02072 0.01315 -0.00001 18 1PX 0.00200 -0.02442 0.03855 -0.00747 -0.00014 19 1PY 0.00251 0.00080 0.01728 0.00160 0.00009 20 1PZ 0.05721 0.00000 0.00001 -0.00001 -0.31528 21 9 H 1S 0.00307 -0.01847 0.02298 0.00044 0.00003 22 10 H 1S 0.00334 0.05315 -0.06858 -0.00073 -0.00003 11 12 13 14 15 11 5 H 1S 0.72945 12 6 C 1S 0.03510 1.07119 13 1PX 0.09166 -0.08029 0.83730 14 1PY 0.00426 0.05300 -0.03526 0.99895 15 1PZ -0.00001 0.00001 0.00000 0.00002 0.82952 16 7 H 1S -0.03092 0.57065 -0.34552 0.72424 0.00011 17 8 C 1S 0.03910 0.32495 -0.26185 -0.43419 0.00002 18 1PX 0.01751 0.30188 -0.07582 -0.34413 0.00035 19 1PY 0.02580 0.42509 -0.30674 -0.39429 -0.00020 20 1PZ 0.00000 -0.00004 0.00010 -0.00003 0.88655 21 9 H 1S 0.00341 0.00577 0.01254 0.00684 -0.00004 22 10 H 1S 0.00678 -0.01780 -0.03057 0.00258 0.00004 16 17 18 19 20 16 7 H 1S 0.89839 17 8 C 1S -0.01997 1.10345 18 1PX -0.01046 -0.03099 1.13435 19 1PY -0.04323 -0.03803 -0.05195 1.08430 20 1PZ 0.00002 0.00002 0.00013 -0.00007 1.32757 21 9 H 1S 0.08828 0.55928 0.32708 -0.74140 -0.00036 22 10 H 1S -0.02110 0.55521 -0.80652 0.04883 0.00037 21 22 21 9 H 1S 0.85466 22 10 H 1S 0.01983 0.83654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.17789 2 1PX 0.00000 0.52609 3 1PY 0.00000 0.00000 0.70473 4 1PZ 0.00000 0.00000 0.00000 1.03027 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92646 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 0.92646 7 4 C 1S 0.00000 1.06982 8 1PX 0.00000 0.00000 1.05920 9 1PY 0.00000 0.00000 0.00000 1.07312 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.80031 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 0.72945 12 6 C 1S 0.00000 1.07119 13 1PX 0.00000 0.00000 0.83730 14 1PY 0.00000 0.00000 0.00000 0.99895 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.82952 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 0.89839 17 8 C 1S 0.00000 1.10345 18 1PX 0.00000 0.00000 1.13435 19 1PY 0.00000 0.00000 0.00000 1.08430 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.32757 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 0.85466 22 10 H 1S 0.00000 0.83654 Gross orbital populations: 1 1 1 C 1S 1.17789 2 1PX 0.52609 3 1PY 0.70473 4 1PZ 1.03027 5 2 H 1S 0.92646 6 3 H 1S 0.92646 7 4 C 1S 1.06982 8 1PX 1.05920 9 1PY 1.07312 10 1PZ 1.80031 11 5 H 1S 0.72945 12 6 C 1S 1.07119 13 1PX 0.83730 14 1PY 0.99895 15 1PZ 0.82952 16 7 H 1S 0.89839 17 8 C 1S 1.10345 18 1PX 1.13435 19 1PY 1.08430 20 1PZ 1.32757 21 9 H 1S 0.85466 22 10 H 1S 0.83654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.438977 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.926457 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.926456 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5.002445 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.729446 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.736961 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 0.898385 0.000000 0.000000 0.000000 8 C 0.000000 4.649673 0.000000 0.000000 9 H 0.000000 0.000000 0.854660 0.000000 10 H 0.000000 0.000000 0.000000 0.836539 Mulliken charges: 1 1 C 0.561023 2 H 0.073543 3 H 0.073544 4 C -1.002445 5 H 0.270554 6 C 0.263039 7 H 0.101615 8 C -0.649673 9 H 0.145340 10 H 0.163461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.708110 4 C -0.731891 6 C 0.364654 8 C -0.340873 APT charges: 1 1 C 0.561023 2 H 0.073543 3 H 0.073544 4 C -1.002445 5 H 0.270554 6 C 0.263039 7 H 0.101615 8 C -0.649673 9 H 0.145340 10 H 0.163461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.708110 4 C -0.731891 6 C 0.364654 8 C -0.340873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2175 Y= -1.2755 Z= 0.0002 Tot= 4.4061 N-N= 7.066920009131D+01 E-N=-1.146044443844D+02 KE=-1.303149383960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030562 -0.993187 2 O -0.940148 -0.922445 3 O -0.794470 -0.805805 4 O -0.672093 -0.655656 5 O -0.590694 -0.529026 6 O -0.577493 -0.563011 7 O -0.537037 -0.484943 8 O -0.464395 -0.444857 9 O -0.422049 -0.447097 10 O -0.383275 -0.380608 11 O -0.273339 -0.289113 12 V -0.064208 -0.286977 13 V 0.087326 -0.219646 14 V 0.134800 -0.227000 15 V 0.158369 -0.183725 16 V 0.175583 -0.125451 17 V 0.211322 -0.158503 18 V 0.235140 -0.207704 19 V 0.247096 -0.177270 20 V 0.258517 -0.175135 21 V 0.272090 -0.176627 22 V 0.290248 -0.206338 Total kinetic energy from orbitals=-1.303149383960D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.154 3.144 28.757 -0.002 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 -0.000032895 0.000025701 -0.000011553 2 1 -0.000002158 0.000005784 0.000016456 3 1 0.000007199 -0.000005722 -0.000001898 4 6 0.000085471 -0.000073091 -0.000014169 5 1 -0.000014354 0.000017622 -0.000001471 6 6 -0.000077849 0.000040375 0.000014012 7 1 0.000005272 -0.000033445 0.000005396 8 6 0.000025937 0.000014217 -0.000006082 9 1 0.000001025 0.000007009 0.000011182 10 1 0.000002352 0.000001549 -0.000011873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085471 RMS 0.000029404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042439 RMS 0.000016515 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 0.01386 0.01627 0.02777 0.03727 Eigenvalues --- 0.04086 0.06345 0.07541 0.08300 0.08532 Eigenvalues --- 0.08724 0.10699 0.10830 0.11503 0.15752 Eigenvalues --- 0.24766 0.25817 0.26804 0.27287 0.27851 Eigenvalues --- 0.28704 0.47093 0.67189 0.75575 RFO step: Lambda=-6.96508592D-08 EMin= 5.77076392D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030019 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 -0.00002 0.00000 -0.00006 -0.00006 2.07539 R2 2.07537 0.00000 0.00000 0.00002 0.00002 2.07539 R3 2.56546 -0.00004 0.00000 -0.00011 -0.00011 2.56534 R4 2.06021 0.00001 0.00000 0.00004 0.00004 2.06025 R5 2.70023 0.00004 0.00000 0.00015 0.00015 2.70038 R6 2.06829 -0.00003 0.00000 -0.00016 -0.00016 2.06813 R7 2.54266 -0.00004 0.00000 -0.00004 -0.00004 2.54262 R8 2.01866 -0.00001 0.00000 -0.00001 -0.00001 2.01864 R9 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A1 1.98690 -0.00001 0.00000 -0.00013 -0.00013 1.98678 A2 2.14807 0.00000 0.00000 0.00003 0.00003 2.14810 A3 2.14800 0.00001 0.00000 0.00010 0.00010 2.14810 A4 2.08478 0.00002 0.00000 0.00027 0.00027 2.08505 A5 2.18558 0.00001 0.00000 0.00008 0.00008 2.18566 A6 2.01283 -0.00002 0.00000 -0.00035 -0.00035 2.01248 A7 1.99724 0.00003 0.00000 0.00014 0.00014 1.99738 A8 2.18006 -0.00003 0.00000 -0.00021 -0.00021 2.17985 A9 2.10589 0.00000 0.00000 0.00006 0.00006 2.10595 A10 2.18784 0.00000 0.00000 -0.00002 -0.00002 2.18781 A11 2.13209 0.00000 0.00000 0.00001 0.00001 2.13209 A12 1.96326 0.00000 0.00000 0.00002 0.00002 1.96328 D1 -1.55892 0.00000 0.00000 0.00001 0.00001 -1.55891 D2 1.58274 0.00000 0.00000 -0.00006 -0.00006 1.58268 D3 1.55896 0.00000 0.00000 -0.00004 -0.00004 1.55891 D4 -1.58257 0.00000 0.00000 -0.00011 -0.00011 -1.58268 D5 3.14142 0.00000 0.00000 0.00018 0.00018 3.14159 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D8 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D9 -0.00071 0.00001 0.00000 0.00071 0.00071 0.00000 D10 3.14094 0.00001 0.00000 0.00065 0.00065 -3.14159 D11 3.14105 0.00001 0.00000 0.00054 0.00054 3.14159 D12 -0.00049 0.00001 0.00000 0.00049 0.00049 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.482543D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3576 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4289 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3455 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0682 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0741 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0751 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0714 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.449 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2246 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3264 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.4333 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.9081 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.6586 -DE/DX = 0.0 ! ! A10 A(6,8,9) 125.3538 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.1596 -DE/DX = 0.0 ! ! A12 A(9,8,10) 112.4866 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -89.3196 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 90.6843 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 89.3217 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -90.6745 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9898 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0013 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0064 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0024 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0406 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0373 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.9688 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507257 -0.480275 0.000061 2 1 0 1.874964 -0.953810 -0.920139 3 1 0 1.874759 -0.953699 0.920352 4 6 0 0.694370 0.607034 -0.000035 5 1 0 1.133777 1.604778 -0.000040 6 6 0 -0.734001 0.568192 -0.000055 7 1 0 -1.213639 1.551990 0.000039 8 6 0 -1.473710 -0.555750 -0.000007 9 1 0 -1.085748 -1.551037 -0.000565 10 1 0 -2.547605 -0.533427 0.000567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098277 0.000000 3 H 1.098237 1.840491 0.000000 4 C 1.357581 2.162551 2.162480 0.000000 5 H 2.118238 2.818211 2.818152 1.090216 0.000000 6 C 2.474373 3.157490 3.157361 1.428899 2.136143 7 H 3.396082 4.082307 4.082114 2.129188 2.348009 8 C 2.981922 3.495527 3.495378 2.460211 3.386277 9 H 2.805389 3.157232 3.157452 2.797515 3.858168 10 H 4.055210 4.536908 4.536511 3.436721 4.257287 6 7 8 9 10 6 C 0.000000 7 H 1.094491 0.000000 8 C 1.345517 2.123724 0.000000 9 H 2.148222 3.105661 1.068228 0.000000 10 H 2.121962 2.475567 1.074127 1.781167 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 1.507257 -0.480275 0.000061 2 1 0 1.874964 -0.953810 -0.920139 3 1 0 1.874759 -0.953699 0.920352 4 6 0 0.694370 0.607034 -0.000035 5 1 0 1.133777 1.604778 -0.000040 6 6 0 -0.734001 0.568192 -0.000055 7 1 0 -1.213639 1.551990 0.000039 8 6 0 -1.473710 -0.555750 -0.000007 9 1 0 -1.085748 -1.551037 -0.000565 10 1 0 -2.547605 -0.533427 0.000567 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4179720 5.9539101 4.7014491 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C4H6|JIR15|02-Nov-2017|0| |# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|C,1.507257,-0.480275,0.000061|H, 1.874964,-0.95381,-0.920139|H,1.874759,-0.953699,0.920352|C,0.69437,0. 607034,-0.000035|H,1.133777,1.604778,-0.00004|C,-0.734001,0.568192,-0. 000055|H,-1.213639,1.55199,0.000039|C,-1.47371,-0.55575,-0.000007|H,-1 .085748,-1.551037,-0.000565|H,-2.547605,-0.533427,0.000567||Version=EM 64W-G09RevD.01|State=1-A|HF=0.1656769|RMSD=2.742e-009|RMSF=2.940e-005| Dipole=1.6592834,-0.5018043,0.0000951|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [ X(C4H6)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:18:30 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: "H:\Comp Labs Y3\Exercises\BUTADIENEORBITALS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.507257,-0.480275,0.000061 H,0,1.874964,-0.95381,-0.920139 H,0,1.874759,-0.953699,0.920352 C,0,0.69437,0.607034,-0.000035 H,0,1.133777,1.604778,-0.00004 C,0,-0.734001,0.568192,-0.000055 H,0,-1.213639,1.55199,0.000039 C,0,-1.47371,-0.55575,-0.000007 H,0,-1.085748,-1.551037,-0.000565 H,0,-2.547605,-0.533427,0.000567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3576 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4289 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3455 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0682 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0751 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0714 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.449 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2246 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3264 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.4333 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.9081 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.6586 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 125.3538 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 122.1596 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 112.4866 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -89.3196 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 90.6843 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 89.3217 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -90.6745 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9898 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0013 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0064 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.9976 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.0406 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.9627 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.9688 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.028 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 1.507257 -0.480275 0.000061 2 1 0 1.874964 -0.953810 -0.920139 3 1 0 1.874759 -0.953699 0.920352 4 6 0 0.694370 0.607034 -0.000035 5 1 0 1.133777 1.604778 -0.000040 6 6 0 -0.734001 0.568192 -0.000055 7 1 0 -1.213639 1.551990 0.000039 8 6 0 -1.473710 -0.555750 -0.000007 9 1 0 -1.085748 -1.551037 -0.000565 10 1 0 -2.547605 -0.533427 0.000567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098277 0.000000 3 H 1.098237 1.840491 0.000000 4 C 1.357581 2.162551 2.162480 0.000000 5 H 2.118238 2.818211 2.818152 1.090216 0.000000 6 C 2.474373 3.157490 3.157361 1.428899 2.136143 7 H 3.396082 4.082307 4.082114 2.129188 2.348009 8 C 2.981922 3.495527 3.495378 2.460211 3.386277 9 H 2.805389 3.157232 3.157452 2.797515 3.858168 10 H 4.055210 4.536908 4.536511 3.436721 4.257287 6 7 8 9 10 6 C 0.000000 7 H 1.094491 0.000000 8 C 1.345517 2.123724 0.000000 9 H 2.148222 3.105661 1.068228 0.000000 10 H 2.121962 2.475567 1.074127 1.781167 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 1.507257 -0.480275 0.000061 2 1 0 1.874964 -0.953810 -0.920139 3 1 0 1.874759 -0.953699 0.920352 4 6 0 0.694370 0.607034 -0.000035 5 1 0 1.133777 1.604778 -0.000040 6 6 0 -0.734001 0.568192 -0.000055 7 1 0 -1.213639 1.551990 0.000039 8 6 0 -1.473710 -0.555750 -0.000007 9 1 0 -1.085748 -1.551037 -0.000565 10 1 0 -2.547605 -0.533427 0.000567 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4179720 5.9539101 4.7014491 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.848302654909 -0.907588391310 0.000115399276 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 3.543168147544 -1.802439882444 -1.738810588206 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 3.542780753694 -1.802230122828 1.739213351835 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 1.312168927168 1.147127899754 -0.000066014433 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 2.142527890756 3.032590778461 -0.000075463064 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 -1.387061081818 1.073727261399 -0.000103808956 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 -2.293445473045 2.932836086435 0.000073825301 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 -2.784908591761 -1.050215253940 -0.000013102101 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 -2.051766734330 -2.931035135835 -0.001067569283 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 -4.814276035609 -1.008030819211 0.001071600699 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 70.6692000913 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: "H:\Comp Labs Y3\Exercises\BUTADIENEORBITALS.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) = 0.165676864621 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -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=7.49D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=2.02D-05 Max=7.23D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=4.46D-06 Max=3.97D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 28 RMS=1.61D-06 Max=7.97D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 5 RMS=2.29D-07 Max=8.17D-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 -- -1.03056 -0.94015 -0.79447 -0.67209 -0.59069 Alpha occ. eigenvalues -- -0.57749 -0.53704 -0.46439 -0.42205 -0.38327 Alpha occ. eigenvalues -- -0.27334 Alpha virt. eigenvalues -- -0.06421 0.08733 0.13480 0.15837 0.17558 Alpha virt. eigenvalues -- 0.21132 0.23514 0.24710 0.25852 0.27209 Alpha virt. eigenvalues -- 0.29025 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03056 -0.94015 -0.79447 -0.67209 -0.59069 1 1 C 1S 0.59867 -0.40565 0.21147 -0.11492 -0.00002 2 1PX -0.07971 -0.06972 0.15622 -0.22910 -0.00007 3 1PY 0.08513 0.01443 -0.23258 0.37228 0.00005 4 1PZ 0.00000 -0.00001 0.00002 -0.00006 0.70770 5 2 H 1S 0.24021 -0.19673 0.18759 -0.21780 -0.45656 6 3 H 1S 0.24023 -0.19674 0.18758 -0.21782 0.45653 7 4 C 1S 0.49144 0.00918 -0.43951 0.27681 0.00000 8 1PX 0.03497 -0.27790 0.10694 0.25814 0.00001 9 1PY -0.15965 0.09979 -0.17177 -0.05387 0.00002 10 1PZ 0.00002 -0.00001 0.00000 -0.00001 0.27027 11 5 H 1S 0.16847 0.00018 -0.26580 0.15853 0.00001 12 6 C 1S 0.34722 0.53043 -0.15040 -0.31915 -0.00002 13 1PX 0.08774 -0.10576 -0.28313 0.12215 -0.00001 14 1PY -0.06349 -0.08616 -0.23383 -0.21832 0.00001 15 1PZ 0.00001 0.00001 0.00000 -0.00002 0.08829 16 7 H 1S 0.11738 0.22839 -0.11961 -0.30666 0.00000 17 8 C 1S 0.21217 0.47103 0.44612 0.26458 0.00001 18 1PX 0.08597 0.07698 -0.07359 -0.07217 -0.00004 19 1PY 0.07107 0.14879 -0.06903 -0.29719 0.00000 20 1PZ -0.00001 0.00000 0.00000 -0.00003 0.03813 21 9 H 1S 0.09204 0.16956 0.24101 0.27911 -0.00002 22 10 H 1S 0.06310 0.18675 0.25019 0.17210 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.57749 -0.53704 -0.46439 -0.42205 -0.38327 1 1 C 1S 0.00082 0.05816 -0.05631 0.03872 0.00001 2 1PX 0.26798 -0.18130 0.26484 -0.01084 0.00007 3 1PY 0.01722 0.35288 0.00823 0.16532 0.00011 4 1PZ -0.00002 -0.00008 0.00006 0.00010 -0.11425 5 2 H 1S 0.06663 -0.14826 0.04543 -0.05126 0.14758 6 3 H 1S 0.06657 -0.14832 0.04548 -0.05104 -0.14763 7 4 C 1S 0.05348 -0.06188 -0.00567 -0.12963 -0.00012 8 1PX 0.27608 0.38601 0.25946 0.28377 0.00022 9 1PY 0.47485 -0.31700 0.36954 -0.07856 0.00002 10 1PZ 0.00000 0.00004 -0.00005 -0.00027 0.52069 11 5 H 1S 0.36253 -0.12733 0.30095 -0.04846 0.00000 12 6 C 1S -0.06805 0.04112 0.00686 0.05315 0.00002 13 1PX -0.20140 -0.40186 -0.18114 -0.26423 -0.00015 14 1PY 0.33628 -0.03352 -0.41803 0.31100 0.00015 15 1PZ 0.00005 0.00008 -0.00011 -0.00048 0.61334 16 7 H 1S 0.23839 0.12020 -0.23566 0.38483 0.00027 17 8 C 1S 0.09690 -0.04206 0.06119 -0.03014 -0.00001 18 1PX -0.40417 -0.13981 0.44628 0.40145 0.00064 19 1PY -0.04084 0.45327 0.28011 -0.36918 -0.00042 20 1PZ 0.00013 0.00018 -0.00020 -0.00079 0.54412 21 9 H 1S -0.01425 -0.33954 -0.04716 0.36933 0.00030 22 10 H 1S 0.30546 0.06995 -0.28507 -0.32824 -0.00031 11 12 13 14 15 O V V V V Eigenvalues -- -0.27334 -0.06421 0.08733 0.13480 0.15837 1 1 C 1S 0.00000 0.00646 0.00000 0.54715 0.00014 2 1PX -0.00002 0.73492 0.00004 0.19292 0.00003 3 1PY -0.00002 0.57287 0.00001 -0.26611 -0.00010 4 1PZ -0.03518 0.00005 -0.09665 -0.00018 0.68958 5 2 H 1S 0.15122 -0.00620 -0.10080 -0.53484 0.48641 6 3 H 1S -0.15120 -0.00620 0.10080 -0.53454 -0.48675 7 4 C 1S 0.00004 -0.02009 0.00005 -0.08182 0.00001 8 1PX -0.00011 -0.13079 -0.00007 -0.04109 0.00002 9 1PY 0.00002 -0.11507 -0.00002 0.07992 -0.00004 10 1PZ 0.74565 0.00000 -0.25352 0.00006 -0.18860 11 5 H 1S 0.00000 -0.22126 -0.00001 0.04642 0.00003 12 6 C 1S -0.00001 0.09865 -0.00004 0.03093 0.00000 13 1PX 0.00001 0.19261 0.00001 0.04666 0.00002 14 1PY -0.00003 -0.00583 -0.00003 0.00475 -0.00001 15 1PZ -0.17544 -0.00005 0.75732 -0.00003 0.10819 16 7 H 1S -0.00010 -0.03886 -0.00004 -0.02418 0.00001 17 8 C 1S -0.00001 -0.00450 -0.00001 0.00624 0.00000 18 1PX -0.00034 -0.02759 -0.00028 0.00647 -0.00003 19 1PY 0.00021 -0.03921 0.00019 0.00179 0.00002 20 1PZ -0.60520 0.00000 -0.57666 0.00001 -0.06067 21 9 H 1S -0.00002 -0.00778 0.00009 -0.00263 0.00001 22 10 H 1S 0.00003 0.03388 -0.00009 0.00757 -0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.17558 0.21132 0.23514 0.24710 0.25852 1 1 C 1S 0.31921 0.05543 0.07419 0.01942 0.00853 2 1PX -0.33164 -0.18849 -0.07310 -0.07113 -0.03677 3 1PY 0.45924 0.04233 0.12769 0.06778 0.10500 4 1PZ 0.00002 0.00000 -0.00001 0.00000 0.00000 5 2 H 1S 0.04469 0.02572 0.01239 0.02038 0.02400 6 3 H 1S 0.04460 0.02569 0.01238 0.02037 0.02399 7 4 C 1S -0.21930 -0.21122 -0.21393 -0.31067 -0.40462 8 1PX -0.44691 0.46726 -0.11414 0.10453 -0.06889 9 1PY 0.45971 0.36669 0.02745 -0.07813 -0.29276 10 1PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00000 11 5 H 1S -0.09279 -0.39498 0.18903 0.28117 0.52869 12 6 C 1S -0.08409 0.23614 -0.20830 0.58524 -0.05739 13 1PX -0.22991 0.52419 0.16471 -0.10496 0.23365 14 1PY 0.09019 0.07786 -0.46500 -0.19732 0.35377 15 1PZ 0.00000 0.00005 0.00002 0.00005 0.00002 16 7 H 1S -0.16238 -0.02962 0.58700 -0.28437 -0.14642 17 8 C 1S 0.02956 0.03128 0.01655 -0.25572 0.03022 18 1PX -0.00994 0.15038 0.13825 -0.26784 0.31158 19 1PY 0.04575 0.04619 -0.26505 -0.42260 0.25418 20 1PZ 0.00006 -0.00014 -0.00022 -0.00001 -0.00010 21 9 H 1S 0.04925 -0.06724 -0.35862 -0.07875 0.07504 22 10 H 1S -0.07447 0.19274 0.16642 -0.03578 0.28285 21 22 V V Eigenvalues -- 0.27209 0.29025 1 1 C 1S 0.02664 -0.00288 2 1PX -0.04502 -0.01844 3 1PY 0.06303 0.00767 4 1PZ -0.00001 0.00000 5 2 H 1S 0.00800 0.00780 6 3 H 1S 0.00800 0.00780 7 4 C 1S -0.21862 -0.10720 8 1PX 0.05815 0.03839 9 1PY -0.00744 -0.07345 10 1PZ 0.00002 0.00000 11 5 H 1S 0.12773 0.09447 12 6 C 1S -0.03292 -0.02461 13 1PX 0.29862 0.18036 14 1PY -0.23248 0.22785 15 1PZ -0.00008 -0.00001 16 7 H 1S 0.26503 -0.06593 17 8 C 1S -0.08324 0.61062 18 1PX -0.43752 -0.17309 19 1PY 0.35646 -0.10753 20 1PZ 0.00033 0.00004 21 9 H 1S 0.50266 -0.41538 22 10 H 1S -0.36467 -0.54393 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.17789 2 1PX 0.02855 0.52609 3 1PY -0.04076 -0.37678 0.70473 4 1PZ 0.00000 -0.00003 -0.00003 1.03027 5 2 H 1S 0.55041 0.26227 -0.33277 -0.69052 0.92646 6 3 H 1S 0.55042 0.26213 -0.33271 0.69060 -0.08587 7 4 C 1S 0.31495 -0.29286 0.40969 -0.00004 -0.01476 8 1PX 0.29134 0.08759 0.52043 -0.00003 -0.02935 9 1PY -0.41618 0.54944 -0.21179 0.00007 0.04196 10 1PZ 0.00002 -0.00002 0.00005 0.21111 0.13243 11 5 H 1S 0.00084 0.21836 0.18191 0.00001 0.03046 12 6 C 1S 0.00316 -0.07897 -0.04888 -0.00001 0.01464 13 1PX -0.00410 -0.19611 -0.14636 -0.00001 0.02726 14 1PY 0.01299 0.01334 0.01679 0.00000 -0.00431 15 1PZ 0.00000 0.00004 0.00003 -0.00283 0.04738 16 7 H 1S 0.04586 0.00360 0.07030 -0.00001 -0.00946 17 8 C 1S -0.01420 0.01889 0.00389 0.00000 0.00274 18 1PX -0.01016 0.04740 0.02484 -0.00001 0.00195 19 1PY -0.00398 0.05265 0.02826 0.00001 0.00255 20 1PZ -0.00001 0.00002 -0.00001 -0.02779 -0.05721 21 9 H 1S 0.00482 -0.00841 -0.00252 0.00000 0.00308 22 10 H 1S 0.00563 -0.04232 -0.02544 0.00000 0.00333 6 7 8 9 10 6 3 H 1S 0.92646 7 4 C 1S -0.01476 1.06982 8 1PX -0.02932 -0.01658 1.05920 9 1PY 0.04195 0.07228 0.03346 1.07312 10 1PZ -0.13242 0.00001 -0.00007 0.00002 1.80031 11 5 H 1S 0.03046 0.55068 0.26722 0.67554 -0.00001 12 6 C 1S 0.01464 0.28030 -0.43958 -0.01293 -0.00003 13 1PX 0.02725 0.49955 -0.59798 0.00612 -0.00002 14 1PY -0.00430 -0.01508 0.00010 0.08973 -0.00001 15 1PZ -0.04739 -0.00005 0.00005 0.00001 0.42481 16 7 H 1S -0.00944 -0.03154 0.01791 -0.00220 -0.00003 17 8 C 1S 0.00274 -0.00580 0.02072 0.01315 -0.00001 18 1PX 0.00200 -0.02442 0.03855 -0.00747 -0.00014 19 1PY 0.00251 0.00080 0.01728 0.00160 0.00009 20 1PZ 0.05721 0.00000 0.00001 -0.00001 -0.31528 21 9 H 1S 0.00307 -0.01847 0.02298 0.00044 0.00003 22 10 H 1S 0.00334 0.05315 -0.06858 -0.00073 -0.00003 11 12 13 14 15 11 5 H 1S 0.72945 12 6 C 1S 0.03510 1.07119 13 1PX 0.09166 -0.08029 0.83730 14 1PY 0.00426 0.05300 -0.03526 0.99895 15 1PZ -0.00001 0.00001 0.00000 0.00002 0.82952 16 7 H 1S -0.03092 0.57065 -0.34552 0.72424 0.00011 17 8 C 1S 0.03910 0.32495 -0.26185 -0.43419 0.00002 18 1PX 0.01751 0.30188 -0.07582 -0.34413 0.00035 19 1PY 0.02580 0.42509 -0.30674 -0.39429 -0.00020 20 1PZ 0.00000 -0.00004 0.00010 -0.00003 0.88655 21 9 H 1S 0.00341 0.00577 0.01254 0.00684 -0.00004 22 10 H 1S 0.00678 -0.01780 -0.03057 0.00258 0.00004 16 17 18 19 20 16 7 H 1S 0.89839 17 8 C 1S -0.01997 1.10345 18 1PX -0.01046 -0.03099 1.13435 19 1PY -0.04323 -0.03803 -0.05195 1.08430 20 1PZ 0.00002 0.00002 0.00013 -0.00007 1.32757 21 9 H 1S 0.08828 0.55928 0.32708 -0.74140 -0.00036 22 10 H 1S -0.02110 0.55521 -0.80652 0.04883 0.00037 21 22 21 9 H 1S 0.85466 22 10 H 1S 0.01983 0.83654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.17789 2 1PX 0.00000 0.52609 3 1PY 0.00000 0.00000 0.70473 4 1PZ 0.00000 0.00000 0.00000 1.03027 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92646 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 0.92646 7 4 C 1S 0.00000 1.06982 8 1PX 0.00000 0.00000 1.05920 9 1PY 0.00000 0.00000 0.00000 1.07312 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.80031 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 0.72945 12 6 C 1S 0.00000 1.07119 13 1PX 0.00000 0.00000 0.83730 14 1PY 0.00000 0.00000 0.00000 0.99895 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.82952 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 0.89839 17 8 C 1S 0.00000 1.10345 18 1PX 0.00000 0.00000 1.13435 19 1PY 0.00000 0.00000 0.00000 1.08430 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.32757 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 0.85466 22 10 H 1S 0.00000 0.83654 Gross orbital populations: 1 1 1 C 1S 1.17789 2 1PX 0.52609 3 1PY 0.70473 4 1PZ 1.03027 5 2 H 1S 0.92646 6 3 H 1S 0.92646 7 4 C 1S 1.06982 8 1PX 1.05920 9 1PY 1.07312 10 1PZ 1.80031 11 5 H 1S 0.72945 12 6 C 1S 1.07119 13 1PX 0.83730 14 1PY 0.99895 15 1PZ 0.82952 16 7 H 1S 0.89839 17 8 C 1S 1.10345 18 1PX 1.13435 19 1PY 1.08430 20 1PZ 1.32757 21 9 H 1S 0.85466 22 10 H 1S 0.83654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.438977 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.926457 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.926456 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5.002445 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.729446 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.736961 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 0.898385 0.000000 0.000000 0.000000 8 C 0.000000 4.649673 0.000000 0.000000 9 H 0.000000 0.000000 0.854660 0.000000 10 H 0.000000 0.000000 0.000000 0.836539 Mulliken charges: 1 1 C 0.561023 2 H 0.073543 3 H 0.073544 4 C -1.002445 5 H 0.270554 6 C 0.263039 7 H 0.101615 8 C -0.649673 9 H 0.145340 10 H 0.163461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.708110 4 C -0.731891 6 C 0.364654 8 C -0.340873 APT charges: 1 1 C 1.000056 2 H 0.023870 3 H 0.023891 4 C -1.993705 5 H 0.446957 6 C 0.981517 7 H 0.074429 8 C -0.967878 9 H 0.180723 10 H 0.230154 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.047816 4 C -1.546748 6 C 1.055947 8 C -0.557000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2175 Y= -1.2755 Z= 0.0002 Tot= 4.4061 N-N= 7.066920009131D+01 E-N=-1.146044443829D+02 KE=-1.303149383994D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030562 -0.993187 2 O -0.940148 -0.922445 3 O -0.794470 -0.805805 4 O -0.672093 -0.655656 5 O -0.590694 -0.529026 6 O -0.577493 -0.563011 7 O -0.537037 -0.484943 8 O -0.464395 -0.444857 9 O -0.422049 -0.447097 10 O -0.383275 -0.380608 11 O -0.273339 -0.289113 12 V -0.064208 -0.286977 13 V 0.087326 -0.219646 14 V 0.134800 -0.227000 15 V 0.158369 -0.183725 16 V 0.175583 -0.125451 17 V 0.211322 -0.158503 18 V 0.235140 -0.207704 19 V 0.247096 -0.177270 20 V 0.258517 -0.175135 21 V 0.272090 -0.176627 22 V 0.290248 -0.206338 Total kinetic energy from orbitals=-1.303149383994D+01 Exact polarizability: 49.956 4.620 38.430 -0.003 0.000 14.160 Approx polarizability: 30.154 3.144 28.757 -0.002 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 --- -1.6842 -1.1244 -0.0085 1.2640 2.1860 8.1580 Low frequencies --- 193.4459 203.1254 455.5689 Diagonal vibrational polarizability: 34.3492046 21.0795735 37.6472759 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 -- 193.4459 203.1253 455.5689 Red. masses -- 2.9031 1.4171 1.1732 Frc consts -- 0.0640 0.0344 0.1435 IR Inten -- 39.8967 9.3071 116.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.08 0.00 0.00 0.00 0.07 0.00 0.00 0.02 2 1 0.47 0.23 0.00 -0.12 -0.27 0.16 0.38 0.14 0.11 3 1 0.47 0.23 0.00 0.12 0.27 0.16 -0.38 -0.14 0.11 4 6 -0.04 -0.17 0.00 0.00 0.00 -0.12 0.00 0.00 -0.11 5 1 -0.06 -0.13 0.00 0.00 0.00 -0.44 0.00 0.00 0.57 6 6 -0.04 -0.05 0.00 0.00 0.00 0.12 0.00 0.00 -0.04 7 1 0.07 0.02 0.00 0.00 0.00 0.48 0.00 0.00 0.15 8 6 -0.22 0.08 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 9 1 -0.37 0.02 0.00 0.00 0.00 -0.53 0.00 0.00 -0.31 10 1 -0.22 0.26 0.00 0.00 0.00 0.18 0.00 0.00 0.43 4 5 6 A A A Frequencies -- 495.7187 612.9071 951.7721 Red. masses -- 2.6446 1.4422 1.2276 Frc consts -- 0.3829 0.3192 0.6552 IR Inten -- 31.0643 102.9985 0.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 2 1 -0.21 -0.07 0.00 -0.16 0.10 -0.12 0.01 -0.10 0.04 3 1 -0.21 -0.07 0.00 0.16 -0.10 -0.12 -0.01 0.10 0.04 4 6 0.14 0.19 0.00 0.00 0.00 0.15 0.00 0.00 -0.02 5 1 -0.12 0.26 0.00 0.00 0.00 -0.34 0.00 0.00 0.11 6 6 0.14 -0.22 0.00 0.00 0.00 -0.13 0.00 0.00 0.14 7 1 0.11 -0.20 0.00 0.00 0.00 -0.15 0.00 0.00 -0.90 8 6 -0.15 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 -0.60 -0.20 0.00 0.00 0.00 -0.46 0.00 0.00 -0.37 10 1 -0.15 0.43 0.00 0.00 0.00 0.71 0.00 0.00 0.04 7 8 9 A A A Frequencies -- 956.1540 972.6191 1003.3116 Red. masses -- 1.3701 1.3770 1.5121 Frc consts -- 0.7380 0.7675 0.8968 IR Inten -- 55.5464 110.7859 185.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 2 1 -0.13 -0.20 0.02 0.13 -0.16 0.11 -0.35 0.47 -0.29 3 1 -0.13 -0.20 -0.02 -0.13 0.16 0.11 0.35 -0.47 -0.29 4 6 0.10 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.13 5 1 -0.41 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 6 6 -0.03 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 7 1 0.15 0.07 0.01 0.00 0.00 -0.06 0.00 0.00 -0.10 8 6 -0.12 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.06 9 1 0.45 0.22 0.00 0.00 0.00 0.64 0.00 0.00 0.21 10 1 -0.10 -0.59 0.00 0.00 0.00 0.66 0.00 0.00 0.20 10 11 12 A A A Frequencies -- 1013.8747 1153.3972 1225.1279 Red. masses -- 1.1867 1.8100 1.3895 Frc consts -- 0.7187 1.4187 1.2288 IR Inten -- 148.3874 30.1593 70.9399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.15 -0.01 0.00 0.07 0.13 0.00 2 1 0.08 0.08 0.00 -0.16 -0.44 0.09 -0.54 -0.10 -0.13 3 1 0.08 0.08 0.00 -0.16 -0.44 -0.09 -0.54 -0.10 0.13 4 6 0.03 0.07 0.00 0.07 0.06 0.00 -0.07 -0.08 0.00 5 1 0.85 -0.28 0.00 0.24 -0.04 0.00 0.22 -0.18 0.00 6 6 0.00 -0.03 0.00 -0.16 0.10 0.00 0.01 -0.02 0.00 7 1 0.01 -0.02 0.00 -0.51 -0.09 0.00 0.45 0.19 0.00 8 6 -0.10 -0.01 0.00 0.01 -0.07 0.00 0.02 -0.01 0.00 9 1 0.15 0.06 0.00 -0.33 -0.17 0.00 0.04 0.00 0.00 10 1 -0.08 -0.35 0.00 -0.02 0.12 0.00 0.02 0.08 0.00 13 14 15 A A A Frequencies -- 1288.9439 1324.6806 1362.9965 Red. masses -- 1.1849 1.1041 1.5158 Frc consts -- 1.1599 1.1416 1.6592 IR Inten -- 94.3200 16.7009 22.1927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 0.05 0.00 -0.03 0.09 0.00 2 1 0.18 -0.03 0.10 0.23 -0.36 0.31 0.08 -0.32 0.25 3 1 0.18 -0.03 -0.10 0.23 -0.36 -0.31 0.08 -0.32 -0.25 4 6 0.04 0.03 0.00 -0.05 0.02 0.00 -0.09 -0.04 0.00 5 1 -0.03 0.04 0.00 0.06 -0.02 0.00 0.00 -0.04 0.00 6 6 -0.08 0.05 0.00 -0.01 -0.04 0.00 0.12 -0.03 0.00 7 1 0.68 0.40 0.00 0.19 0.06 0.00 -0.19 -0.15 0.00 8 6 0.02 -0.06 0.00 -0.01 -0.02 0.00 0.04 0.10 0.00 9 1 -0.41 -0.22 0.00 0.42 0.15 0.00 -0.43 -0.10 0.00 10 1 0.00 -0.23 0.00 0.00 0.44 0.00 0.04 -0.59 0.00 16 17 18 A A A Frequencies -- 1430.7483 1640.3463 1738.0932 Red. masses -- 1.0413 8.0156 9.0360 Frc consts -- 1.2558 12.7074 16.0832 IR Inten -- 72.6509 728.2206 492.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.31 0.38 0.00 0.02 0.00 0.00 2 1 -0.43 -0.35 0.01 -0.03 0.12 0.24 -0.01 -0.08 0.04 3 1 0.43 0.35 0.01 -0.03 0.12 -0.24 -0.01 -0.08 -0.04 4 6 0.00 0.00 0.00 0.47 -0.40 0.00 -0.14 -0.02 0.00 5 1 0.00 0.00 0.61 -0.01 -0.14 0.00 -0.20 0.15 0.00 6 6 0.00 0.00 -0.05 -0.07 0.10 0.00 0.46 0.46 0.00 7 1 0.00 0.00 0.05 -0.39 -0.15 0.00 -0.15 0.18 0.00 8 6 0.00 0.00 0.00 -0.05 -0.08 0.00 -0.30 -0.44 0.00 9 1 0.00 0.00 -0.01 0.05 -0.06 0.00 0.14 -0.25 0.00 10 1 0.00 0.00 0.08 -0.08 0.08 0.00 -0.22 0.02 0.00 19 20 21 A A A Frequencies -- 2622.0589 2668.5613 2720.9741 Red. masses -- 1.0969 1.0528 1.0633 Frc consts -- 4.4432 4.4172 4.6382 IR Inten -- 1.5054 0.2588 297.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.04 -0.05 0.00 0.00 -0.01 0.00 2 1 0.26 -0.33 -0.57 -0.23 0.30 0.59 -0.02 0.01 0.03 3 1 -0.26 0.33 -0.57 -0.23 0.30 -0.59 -0.02 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 5 1 0.00 0.00 0.00 -0.02 -0.05 0.00 0.35 0.84 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.17 -0.35 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 23 24 A A A Frequencies -- 2735.7094 2762.5629 2820.2875 Red. masses -- 1.0721 1.0949 1.0531 Frc consts -- 4.7276 4.9234 4.9353 IR Inten -- 101.6195 85.5380 119.3028 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 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.15 0.35 0.00 0.05 0.10 0.00 0.01 0.03 0.00 6 6 0.02 -0.06 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 7 1 -0.35 0.72 0.00 -0.19 0.40 0.00 0.02 -0.05 0.00 8 6 -0.03 0.02 0.00 0.07 -0.04 0.00 0.03 0.06 0.00 9 1 0.10 -0.30 0.00 -0.17 0.53 0.00 0.28 -0.71 0.00 10 1 0.32 0.01 0.00 -0.69 -0.03 0.00 -0.65 0.02 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 -- 92.94180 303.11865 383.86914 X 0.99995 -0.01008 -0.00001 Y 0.01008 0.99995 0.00002 Z 0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.93191 0.28574 0.22563 Rotational constants (GHZ): 19.41797 5.95391 4.70145 Zero-point vibrational energy 205476.5 (Joules/Mol) 49.11006 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 278.33 292.25 655.46 713.23 881.84 (Kelvin) 1369.39 1375.69 1399.38 1443.54 1458.74 1659.48 1762.68 1854.50 1905.92 1961.05 2058.53 2360.09 2500.73 3772.55 3839.46 3914.87 3936.07 3974.71 4057.76 Zero-point correction= 0.078262 (Hartree/Particle) Thermal correction to Energy= 0.083138 Thermal correction to Enthalpy= 0.084082 Thermal correction to Gibbs Free Energy= 0.051463 Sum of electronic and zero-point Energies= 0.243939 Sum of electronic and thermal Energies= 0.248815 Sum of electronic and thermal Enthalpies= 0.249759 Sum of electronic and thermal Free Energies= 0.217140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.170 16.277 68.654 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.896 Vibrational 50.392 10.315 6.874 Vibration 1 0.635 1.849 2.195 Vibration 2 0.639 1.835 2.105 Vibration 3 0.814 1.349 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 0.213244D-23 -23.671122 -54.504774 Total V=0 0.212206D+13 12.326757 28.383408 Vib (Bot) 0.366789D-35 -35.435584 -81.593448 Vib (Bot) 1 0.103330D+01 0.014226 0.032757 Vib (Bot) 2 0.980456D+00 -0.008572 -0.019737 Vib (Bot) 3 0.374718D+00 -0.426295 -0.981581 Vib (Bot) 4 0.332803D+00 -0.477813 -1.100205 Vib (Bot) 5 0.240386D+00 -0.619091 -1.425509 Vib (V=0) 0.365002D+01 0.562295 1.294733 Vib (V=0) 1 0.164791D+01 0.216935 0.499510 Vib (V=0) 2 0.160059D+01 0.204280 0.470371 Vib (V=0) 3 0.112483D+01 0.051087 0.117633 Vib (V=0) 4 0.110063D+01 0.041642 0.095884 Vib (V=0) 5 0.105478D+01 0.023164 0.053336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.372263D+05 4.570850 10.524771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032896 0.000025701 -0.000011553 2 1 -0.000002158 0.000005784 0.000016456 3 1 0.000007199 -0.000005722 -0.000001898 4 6 0.000085471 -0.000073090 -0.000014169 5 1 -0.000014354 0.000017622 -0.000001471 6 6 -0.000077849 0.000040375 0.000014012 7 1 0.000005273 -0.000033445 0.000005396 8 6 0.000025937 0.000014217 -0.000006082 9 1 0.000001025 0.000007009 0.000011182 10 1 0.000002352 0.000001549 -0.000011874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085471 RMS 0.000029404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042439 RMS 0.000016515 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 0.01386 0.01627 0.02777 0.03727 Eigenvalues --- 0.04086 0.06345 0.07541 0.08300 0.08532 Eigenvalues --- 0.08724 0.10699 0.10830 0.11503 0.15752 Eigenvalues --- 0.24766 0.25817 0.26804 0.27287 0.27851 Eigenvalues --- 0.28704 0.47093 0.67189 0.75575 Angle between quadratic step and forces= 57.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030019 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 -0.00002 0.00000 -0.00006 -0.00006 2.07539 R2 2.07537 0.00000 0.00000 0.00002 0.00002 2.07539 R3 2.56546 -0.00004 0.00000 -0.00011 -0.00011 2.56534 R4 2.06021 0.00001 0.00000 0.00004 0.00004 2.06025 R5 2.70023 0.00004 0.00000 0.00015 0.00015 2.70038 R6 2.06829 -0.00003 0.00000 -0.00016 -0.00016 2.06813 R7 2.54266 -0.00004 0.00000 -0.00004 -0.00004 2.54262 R8 2.01866 -0.00001 0.00000 -0.00001 -0.00001 2.01864 R9 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A1 1.98690 -0.00001 0.00000 -0.00013 -0.00013 1.98678 A2 2.14807 0.00000 0.00000 0.00003 0.00003 2.14810 A3 2.14800 0.00001 0.00000 0.00010 0.00010 2.14810 A4 2.08478 0.00002 0.00000 0.00027 0.00027 2.08505 A5 2.18558 0.00001 0.00000 0.00008 0.00008 2.18566 A6 2.01283 -0.00002 0.00000 -0.00035 -0.00035 2.01248 A7 1.99724 0.00003 0.00000 0.00014 0.00014 1.99738 A8 2.18006 -0.00003 0.00000 -0.00021 -0.00021 2.17985 A9 2.10589 0.00000 0.00000 0.00006 0.00006 2.10595 A10 2.18784 0.00000 0.00000 -0.00002 -0.00002 2.18781 A11 2.13209 0.00000 0.00000 0.00001 0.00001 2.13209 A12 1.96326 0.00000 0.00000 0.00002 0.00002 1.96328 D1 -1.55892 0.00000 0.00000 0.00001 0.00001 -1.55891 D2 1.58274 0.00000 0.00000 -0.00006 -0.00006 1.58268 D3 1.55896 0.00000 0.00000 -0.00004 -0.00004 1.55891 D4 -1.58257 0.00000 0.00000 -0.00011 -0.00011 -1.58268 D5 3.14142 0.00000 0.00000 0.00018 0.00018 3.14159 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D8 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D9 -0.00071 0.00001 0.00000 0.00071 0.00071 0.00000 D10 3.14094 0.00001 0.00000 0.00065 0.00065 -3.14159 D11 3.14105 0.00001 0.00000 0.00054 0.00054 3.14159 D12 -0.00049 0.00001 0.00000 0.00049 0.00049 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.482566D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3576 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4289 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3455 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0682 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0741 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0751 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0714 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.449 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2246 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3264 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.4333 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.9081 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.6586 -DE/DX = 0.0 ! ! A10 A(6,8,9) 125.3538 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.1596 -DE/DX = 0.0 ! ! A12 A(9,8,10) 112.4866 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -89.3196 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 90.6843 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 89.3217 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -90.6745 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9898 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0013 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0064 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0024 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0406 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0373 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.9688 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C4H6|JIR15|02-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.507257,-0.480275,0.000061|H,1.874964,-0.95381,- 0.920139|H,1.874759,-0.953699,0.920352|C,0.69437,0.607034,-0.000035|H, 1.133777,1.604778,-0.00004|C,-0.734001,0.568192,-0.000055|H,-1.213639, 1.55199,0.000039|C,-1.47371,-0.55575,-0.000007|H,-1.085748,-1.551037,- 0.000565|H,-2.547605,-0.533427,0.000567||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.1656769|RMSD=4.985e-010|RMSF=2.940e-005|ZeroPoint=0.0782619 |Thermal=0.083138|Dipole=1.6592834,-0.5018043,0.0000951|DipoleDeriv=1. 1541716,-0.1854801,0.000007,-0.6731466,1.0605461,-0.0000291,0.0000332, -0.0000409,0.7854489,-0.0099635,0.0076958,-0.0442151,0.0413234,0.01965 91,0.0229371,-0.0764139,0.058533,0.0619137,-0.0098854,0.0076415,0.0442 058,0.0414184,0.0196113,-0.022937,0.0764212,-0.0585397,0.0619464,-2.76 0805,-0.2413465,-0.0000073,0.5575685,-1.7760202,0.0000447,-0.000002,0. 0000772,-1.4442895,0.4011917,0.1081033,-0.0000085,0.0651674,0.5110344, -0.0000093,0.000063,-0.0000364,0.4286457,1.9173347,0.4027138,0.0000769 ,0.5052168,0.5712739,-0.000024,-0.0000476,0.0000569,0.4559429,-0.00532 01,-0.0649608,-0.0000119,-0.0432872,0.1472019,-0.0000019,-0.0000705,-0 .0000573,0.0814063,-1.0897792,-0.0781868,-0.0001269,-0.5535947,-0.9044 028,0.0000683,0.0000024,0.0000414,-0.9094508,0.0882616,-0.0219701,0.00 0072,0.0904905,0.199193,-0.0000359,0.000002,-0.0000215,0.2547141,0.314 8096,0.0658095,0.0000096,-0.0311025,0.1519038,-0.0000124,0.0000124,-0. 0000124,0.2237499|Polar=49.9555444,4.6204663,38.4296514,-0.0027216,0.0 002492,14.1599313|HyperPolar=-106.3062505,-155.3748754,115.1465186,-25 .7810895,-0.0034895,-0.0144717,-0.0048024,44.7200867,-18.0277087,0.001 1713|PG=C01 [X(C4H6)]|NImag=0||0.40003853,-0.26853791,0.53647925,0.000 01533,-0.00003539,0.36979000,-0.06735502,0.01403262,0.05082493,0.06809 979,0.01339076,-0.07422734,-0.05889301,-0.03307552,0.08612248,0.049444 56,-0.06312005,-0.16125228,-0.05932862,0.07592506,0.18305360,-0.067323 90,0.01401994,-0.05081602,-0.00154236,-0.00592297,0.00431971,0.0680730 2,0.01338252,-0.07421139,0.05889835,-0.00592293,0.00132484,-0.00553185 ,-0.03306159,0.08611029,-0.04943588,0.06312603,-0.16129810,-0.00431421 ,0.00552802,-0.02284619,0.05931748,-0.07593434,0.18310600,-0.21696904, 0.19347963,-0.00002093,0.00254801,0.02663658,0.00408227,0.00255272,0.0 2663891,-0.00408446,0.65002204,0.21200702,-0.33319422,0.00002736,0.024 72893,-0.00976016,-0.00577497,0.02472862,-0.00976418,0.00578170,-0.164 79354,0.57488813,-0.00002237,0.00002734,-0.06058069,0.01294206,-0.0208 4772,0.00176258,-0.01294480,0.02085534,0.00175624,0.00002204,-0.000035 43,0.10905580,0.00293086,0.00892706,-0.00000008,-0.00237189,-0.0004619 2,0.00019112,-0.00237527,-0.00046483,-0.00019150,-0.03575630,-0.064062 74,0.00000028,0.07275039,0.00584315,-0.04419762,0.00000227,0.00131504, -0.00050369,-0.00089493,0.00131584,-0.00050297,0.00089530,-0.07111150, -0.18134916,0.00000015,0.08231529,0.23270722,0.00000478,0.00000331,0.0 0257218,-0.01833127,-0.01521375,-0.00031535,0.01833085,0.01521437,-0.0 0031353,0.00000286,-0.00000094,-0.01676112,-0.00000203,-0.00000223,0.0 3215204,-0.04853931,0.04641342,-0.00000201,-0.00003098,-0.00095103,0.0 0211803,-0.00003551,-0.00095545,-0.00211864,-0.30886270,-0.02578014,-0 .00000420,-0.03292494,-0.02186614,-0.00000498,0.69034865,0.02273184,-0 .00106563,0.00000141,-0.00076847,-0.00354191,-0.00001933,-0.00077425,- 0.00354580,0.00001910,0.01933355,-0.03986593,-0.00000392,-0.02678719,- 0.00853408,-0.00000393,0.17339332,0.71083020,-0.00000791,-0.00000294,0 .01039023,0.01993835,0.01440196,-0.00028980,-0.01993769,-0.01440250,-0 .00029152,-0.00000701,0.00000421,-0.05594459,0.00000256,-0.00000068,-0 .02082485,-0.00002198,0.00001314,0.16296237,-0.00202080,-0.00081464,0. 00000014,0.00058963,0.00053570,-0.00013827,0.00059221,0.00053742,0.000 13834,-0.03816832,0.02348773,0.00000266,-0.00061511,0.00104772,0.00000 181,-0.06490150,0.07295087,0.00000719,0.09797763,0.00028742,-0.0002220 0,-0.00000045,0.00016830,0.00014573,-0.00012095,0.00016843,0.00014599, 0.00012099,0.01027551,-0.00479429,-0.00000095,-0.00006496,0.00126988,0 .00000041,0.07175684,-0.18043557,-0.00001315,-0.08296435,0.22944372,0. 00000110,-0.00000049,0.00309685,-0.00065133,0.00009427,-0.00001468,0.0 0065073,-0.00009432,-0.00001456,0.00000007,-0.00000219,0.00571317,-0.0 0000032,0.00000003,0.00013233,0.00001213,-0.00001032,-0.04450861,-0.00 000979,0.00001865,0.02404403,0.00154494,-0.00709237,-0.00000104,0.0002 4192,-0.00008678,-0.00089429,0.00023807,-0.00008922,0.00089433,-0.0585 1644,-0.03019585,0.00000256,-0.00099917,0.00171156,-0.00000210,-0.2067 1968,-0.22694408,0.00001755,0.00635718,0.00233392,-0.00000516,0.548702 85,0.00295324,-0.01094688,-0.00000024,-0.00056265,0.00058408,-0.000547 90,-0.00055731,0.00058843,0.00054815,-0.04257412,0.00611852,0.00000614 ,0.00091699,0.00131945,0.00000395,-0.21012444,-0.42578198,0.00000278,- 0.01273672,-0.04312433,-0.00000442,0.18557138,0.70940409,0.00000138,0. 00000349,-0.00403687,0.00058734,0.00031002,-0.00014572,-0.00058757,-0. 00030999,-0.00014653,0.00000783,-0.00000127,0.01379546,-0.00000010,-0. 00000001,0.00053013,0.00000591,0.00000747,-0.06001512,-0.00000231,-0.0 0000538,0.00630000,-0.00015061,0.00009044,0.11662106,-0.00121905,-0.00 171372,-0.00000054,-0.00024656,0.00007174,0.00008830,-0.00024672,0.000 07167,-0.00008828,-0.00101017,0.00183060,-0.00000120,-0.00004468,-0.00 019843,0.00000007,0.00815375,-0.01620832,-0.00000355,-0.00033135,-0.00 140291,0.00000371,-0.06201502,0.07018326,0.00003584,0.07207412,-0.0019 8772,0.00207979,-0.00000058,0.00003266,-0.00011531,0.00014765,0.000033 43,-0.00011482,-0.00014769,0.00444993,-0.00117384,0.00000148,-0.000212 52,-0.00023153,0.00000052,-0.00269388,-0.04345244,-0.00001448,-0.00125 794,-0.00217584,-0.00000217,0.06684703,-0.20327924,-0.00009323,-0.0737 1510,0.25287346,-0.00000112,-0.00000108,0.00122863,0.00061623,0.000393 65,0.00002598,-0.00061637,-0.00039361,0.00002587,-0.00000136,0.0000014 2,-0.00451407,0.00000003,0.,-0.00062421,0.00000526,-0.00000338,0.00690 483,0.00000053,0.00000078,0.00796034,0.00003351,-0.00010278,-0.0375585 4,-0.00005116,0.00011741,0.01900298,-0.00108880,0.00128601,0.,0.000066 27,-0.00013829,0.00011751,0.00006888,-0.00013641,-0.00011751,0.0041623 4,-0.00194883,0.00000309,-0.00059448,-0.00037268,0.00000177,-0.0364875 8,-0.01692779,0.00001063,0.00052125,-0.00055832,-0.00000108,-0.2288351 9,0.00693080,0.00010234,-0.01511423,0.00850372,0.00001440,0.27730109,- 0.00006994,-0.00049513,0.00000020,0.00005151,-0.00002907,-0.00006307,0 .00005017,-0.00003007,0.00006307,-0.00233411,-0.00110365,-0.00000240,- 0.00010554,0.00002302,-0.00000110,-0.02919388,-0.00460689,0.00001098,- 0.00078509,-0.00025347,0.00000097,0.00794487,-0.03488180,-0.00000152,0 .02108155,-0.00441075,-0.00001242,0.00336101,0.04578763,0.00000014,-0. 00000023,0.00009065,-0.00228459,-0.00169871,0.00002129,0.00228480,0.00 169875,0.00002175,-0.00000129,0.00000010,0.00571751,0.00000005,0.00000 010,0.00345032,0.00001046,-0.00000026,0.00161424,-0.00000030,0.0000000 6,-0.00270917,0.00010525,0.00000387,-0.03533808,0.00001682,-0.00000891 ,0.00754858,-0.00013113,0.00000530,0.01958212||0.00003290,-0.00002570, 0.00001155,0.00000216,-0.00000578,-0.00001646,-0.00000720,0.00000572,0 .00000190,-0.00008547,0.00007309,0.00001417,0.00001435,-0.00001762,0.0 0000147,0.00007785,-0.00004037,-0.00001401,-0.00000527,0.00003345,-0.0 0000540,-0.00002594,-0.00001422,0.00000608,-0.00000103,-0.00000701,-0. 00001118,-0.00000235,-0.00000155,0.00001187|||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:18:35 2017.