Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=C:\G09W\Scratch\butadiene.chk Default route: MaxDisk=10GB -------------------------------------------- # opt pm6 geom=connectivity pop=full gfprint -------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=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 1.6244 0.85391 2.78228 H 2.15756 -0.07379 2.78228 H 0.5544 0.85391 2.78228 C 2.29967 2.02889 2.78228 H 3.36967 2.02889 2.78228 C 1.60138 3.24392 2.78228 H 2.14004 4.16844 2.78228 C 0.2 3.25225 2.78228 H -0.34415 2.33094 2.78228 H -0.32764 4.1831 2.78228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.4014 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.4014 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624399 0.853911 2.782277 2 1 0 2.157563 -0.073794 2.782277 3 1 0 0.554399 0.853911 2.782277 4 6 0 2.299674 2.028888 2.782277 5 1 0 3.369674 2.028888 2.782277 6 6 0 1.601379 3.243921 2.782277 7 1 0 2.140045 4.168442 2.782277 8 6 0 0.200003 3.252247 2.782277 9 1 0 -0.344146 2.330943 2.782277 10 1 0 -0.327639 4.183104 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.390122 3.364012 2.609275 1.401400 2.145501 7 H 3.354401 4.242273 3.674288 2.145501 2.467727 8 C 2.789431 3.859352 2.424380 2.430067 3.397561 9 H 2.461056 3.470060 1.728875 2.661019 3.726083 10 H 3.859272 4.929240 3.444056 3.397561 4.279108 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.401400 2.145501 0.000000 9 H 2.149092 3.089920 1.070000 0.000000 10 H 2.145501 2.467727 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542226 -1.386873 0.000000 2 1 0 -1.264378 -2.176428 0.000000 3 1 0 0.502166 -1.619567 0.000000 4 6 0 -0.945816 -0.093165 0.000000 5 1 0 -1.990208 0.139528 0.000000 6 6 0 0.000000 0.940931 0.000000 7 1 0 -0.324718 1.960469 0.000000 8 6 0 1.369647 0.644300 0.000000 9 1 0 1.700417 -0.373291 0.000000 10 1 0 2.087095 1.438132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6817721 6.7115827 4.9376799 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.024658667443 -2.620810869735 0.000000000000 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 -2.389327705618 -4.112853289293 0.000000000000 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 0.948955491449 -3.060537269849 0.000000000000 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 -1.787333808572 -0.176055937883 0.000000000000 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 -3.760947967464 0.263670462231 0.000000000000 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 0.000000000000 1.778101303227 0.000000000000 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 -0.613629005628 3.704749050946 0.000000000000 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 2.588257345723 1.217550986791 0.000000000000 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 3.213322501187 -0.705416956929 0.000000000000 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 3.944037467828 2.717675108493 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 71.5569591335 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 4 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.599837188761E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.05589 -0.92099 -0.82296 -0.67203 -0.63445 Alpha occ. eigenvalues -- -0.55300 -0.50932 -0.46066 -0.45419 -0.43956 Alpha occ. eigenvalues -- -0.33861 Alpha virt. eigenvalues -- -0.00083 0.07043 0.17392 0.18313 0.20746 Alpha virt. eigenvalues -- 0.21538 0.22183 0.22408 0.23529 0.23686 Alpha virt. eigenvalues -- 0.24977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05589 -0.92099 -0.82296 -0.67203 -0.63445 1 1 C 1S 0.39198 -0.44845 0.36017 0.25562 0.09631 2 1PX -0.00492 0.09011 0.07463 0.17214 -0.35022 3 1PY 0.16327 -0.06041 -0.14119 -0.27942 -0.20362 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12992 -0.21792 0.20052 0.18846 0.29435 6 3 H 1S 0.17860 -0.14182 0.25144 0.24590 -0.15400 7 4 C 1S 0.52855 -0.28285 -0.29666 -0.30338 -0.01267 8 1PX 0.13222 0.08635 0.05260 0.25828 -0.39650 9 1PY -0.01841 0.24736 -0.31750 0.03447 -0.07966 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.18394 -0.14490 -0.20389 -0.29856 0.23393 12 6 C 1S 0.48096 0.35930 -0.29586 0.30681 0.02485 13 1PX -0.00553 0.21822 0.31955 0.01357 0.04930 14 1PY -0.14025 0.08792 -0.02308 0.21603 0.42041 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.16410 0.17631 -0.20285 0.27559 0.26361 17 8 C 1S 0.32580 0.48953 0.37839 -0.26253 0.07603 18 1PX -0.14084 -0.08498 0.14102 -0.29946 0.12717 19 1PY -0.01801 0.07500 -0.05999 0.10258 0.36021 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15695 0.16882 0.25838 -0.22478 -0.16700 22 10 H 1S 0.10482 0.23099 0.20843 -0.21288 0.26255 6 7 8 9 10 O O O O O Eigenvalues -- -0.55300 -0.50932 -0.46066 -0.45419 -0.43956 1 1 C 1S 0.01171 0.06287 -0.00574 -0.01527 0.00000 2 1PX 0.26564 0.33431 0.13188 0.44502 0.00000 3 1PY -0.37254 0.34599 0.28691 -0.11187 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.44552 5 2 H 1S 0.08246 -0.31983 -0.24498 -0.17577 0.00000 6 3 H 1S 0.27916 0.17402 0.08817 0.32859 0.00000 7 4 C 1S -0.02028 0.05603 -0.04951 0.04567 0.00000 8 1PX -0.15294 0.20358 -0.27911 -0.36824 0.00000 9 1PY 0.40970 -0.15484 -0.33243 0.14268 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.59052 11 5 H 1S 0.16205 -0.14311 0.13244 0.35367 0.00000 12 6 C 1S -0.02636 -0.06609 -0.01915 -0.06542 0.00000 13 1PX -0.40963 -0.22180 0.14537 0.31628 0.00000 14 1PY 0.09244 0.19651 0.46395 -0.11220 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.54962 16 7 H 1S 0.13847 0.15305 0.31518 -0.20912 0.00000 17 8 C 1S 0.00786 -0.06329 -0.01562 0.01242 0.00000 18 1PX 0.36546 0.37127 -0.12269 -0.27793 0.00000 19 1PY -0.26687 0.36775 -0.35967 0.27867 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.38822 21 9 H 1S 0.29121 -0.16700 0.24991 -0.22628 0.00000 22 10 H 1S 0.04481 0.34984 -0.28436 0.01770 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.33861 -0.00083 0.07043 0.17392 0.18313 1 1 C 1S 0.00000 0.00000 0.00000 0.03315 -0.09661 2 1PX 0.00000 0.00000 0.00000 0.06207 0.19925 3 1PY 0.00000 0.00000 0.00000 0.19145 -0.32395 4 1PZ -0.55480 0.55370 -0.43257 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.21365 -0.03574 6 3 H 1S 0.00000 0.00000 0.00000 -0.07139 -0.19066 7 4 C 1S 0.00000 0.00000 0.00000 0.19114 0.01949 8 1PX 0.00000 0.00000 0.00000 0.35017 0.20048 9 1PY 0.00000 0.00000 0.00000 0.46784 -0.35379 10 1PZ -0.38065 -0.39315 0.59315 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.10333 0.30189 12 6 C 1S 0.00000 0.00000 0.00000 -0.17293 0.17144 13 1PX 0.00000 0.00000 0.00000 0.49974 0.33785 14 1PY 0.00000 0.00000 0.00000 0.35960 -0.27811 15 1PZ 0.43709 -0.44095 -0.55895 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.06355 0.26284 17 8 C 1S 0.00000 0.00000 0.00000 -0.06673 -0.15546 18 1PX 0.00000 0.00000 0.00000 0.24372 0.39638 19 1PY 0.00000 0.00000 0.00000 0.04513 -0.20576 20 1PZ 0.59687 0.58686 0.38552 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.04705 -0.19375 22 10 H 1S 0.00000 0.00000 0.00000 -0.19455 0.01945 16 17 18 19 20 V V V V V Eigenvalues -- 0.20746 0.21538 0.22183 0.22408 0.23529 1 1 C 1S 0.06106 -0.27571 -0.08566 -0.37872 0.22655 2 1PX -0.31134 -0.13070 -0.17217 -0.02485 -0.24088 3 1PY 0.21503 -0.43403 0.02542 0.19474 -0.24889 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.11336 -0.18052 -0.02445 0.38997 -0.45359 6 3 H 1S 0.30474 0.20346 0.26722 0.27195 -0.00933 7 4 C 1S -0.23990 0.43554 0.26498 -0.07984 0.09519 8 1PX -0.25590 0.07743 -0.24720 0.15795 0.17638 9 1PY 0.09163 -0.24963 0.18929 -0.08703 0.13549 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.06620 -0.20521 -0.45297 0.20041 0.05906 12 6 C 1S 0.49514 0.00976 -0.26102 -0.11136 -0.06287 13 1PX 0.22169 0.06539 0.24201 0.04949 0.11925 14 1PY -0.10436 0.14472 -0.25366 -0.12268 0.22456 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.23678 -0.11015 0.47941 0.18750 -0.11000 17 8 C 1S -0.31225 -0.09245 0.04637 -0.36461 -0.24174 18 1PX 0.37557 0.04368 0.05666 -0.25000 -0.23481 19 1PY 0.01507 0.34476 -0.16953 0.04319 -0.32369 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.10729 0.36334 -0.24710 0.31709 -0.02562 22 10 H 1S -0.00391 -0.21366 0.04477 0.38733 0.51103 21 22 V V Eigenvalues -- 0.23686 0.24977 1 1 C 1S 0.17236 -0.33849 2 1PX -0.36329 -0.24169 3 1PY -0.00899 0.00952 4 1PZ 0.00000 0.00000 5 2 H 1S -0.33943 0.08528 6 3 H 1S 0.17127 0.47554 7 4 C 1S -0.28726 0.00178 8 1PX 0.25440 0.23206 9 1PY 0.11357 -0.13423 10 1PZ 0.00000 0.00000 11 5 H 1S 0.37128 0.18809 12 6 C 1S -0.23910 0.03730 13 1PX -0.04297 -0.12276 14 1PY -0.23055 0.22845 15 1PZ 0.00000 0.00000 16 7 H 1S 0.32629 -0.21177 17 8 C 1S 0.12382 0.29722 18 1PX -0.00095 0.05642 19 1PY 0.27664 -0.24764 20 1PZ 0.00000 0.00000 21 9 H 1S 0.12032 -0.46403 22 10 H 1S -0.26595 -0.06776 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12690 2 1PX 0.02278 1.12752 3 1PY -0.06670 0.02237 1.04621 4 1PZ 0.00000 0.00000 0.00000 1.01259 5 2 H 1S 0.56468 -0.54301 -0.59706 0.00000 0.85347 6 3 H 1S 0.56175 0.78311 -0.18076 0.00000 -0.01291 7 4 C 1S 0.30256 -0.14175 0.48050 0.00000 -0.01115 8 1PX 0.15623 0.04225 0.21208 0.00000 -0.00750 9 1PY -0.47313 0.21848 -0.56814 0.00000 0.00550 10 1PZ 0.00000 0.00000 0.00000 0.94854 0.00000 11 5 H 1S -0.00681 0.01513 -0.01618 0.00000 -0.01659 12 6 C 1S -0.00338 -0.01739 -0.00683 0.00000 0.05031 13 1PX -0.00225 0.01114 0.01831 0.00000 -0.04234 14 1PY 0.01097 -0.00331 0.01659 0.00000 -0.05342 15 1PZ 0.00000 0.00000 0.00000 0.00474 0.00000 16 7 H 1S 0.04132 -0.01697 0.05858 0.00000 -0.01247 17 8 C 1S -0.03862 -0.03334 -0.00526 0.00000 0.01393 18 1PX 0.00392 -0.02239 0.01642 0.00000 -0.00041 19 1PY 0.03284 0.04502 -0.01744 0.00000 -0.01169 20 1PZ 0.00000 0.00000 0.00000 -0.31637 0.00000 21 9 H 1S 0.00053 0.01460 0.01302 0.00000 -0.00026 22 10 H 1S 0.01463 0.01299 0.00107 0.00000 0.00119 6 7 8 9 10 6 3 H 1S 0.84674 7 4 C 1S 0.00401 1.09533 8 1PX -0.00743 -0.06393 1.05994 9 1PY 0.01509 0.02207 -0.02244 0.98512 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98720 11 5 H 1S 0.08184 0.56918 -0.77981 0.18313 0.00000 12 6 C 1S -0.01975 0.28350 0.33692 0.35804 0.00000 13 1PX 0.01590 -0.32211 -0.24134 -0.37504 0.00000 14 1PY 0.01820 -0.36394 -0.37075 -0.31436 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.31637 16 7 H 1S 0.00967 -0.01858 -0.01615 -0.01617 0.00000 17 8 C 1S 0.00305 -0.00441 -0.01399 -0.00033 0.00000 18 1PX -0.01276 0.00754 0.01995 0.01944 0.00000 19 1PY -0.01966 0.01586 -0.00387 0.01163 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00411 21 9 H 1S 0.07883 -0.01821 -0.01577 -0.01561 0.00000 22 10 H 1S -0.00056 0.04613 0.04580 0.04405 0.00000 11 12 13 14 15 11 5 H 1S 0.85925 12 6 C 1S -0.01910 1.10482 13 1PX 0.01233 -0.02286 0.98107 14 1PY 0.01729 0.06145 -0.02651 1.05269 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98627 16 7 H 1S -0.01259 0.57455 -0.24302 0.76020 0.00000 17 8 C 1S 0.04133 0.29088 0.47720 -0.11297 0.00000 18 1PX -0.06329 -0.48468 -0.61657 0.15760 0.00000 19 1PY 0.01347 0.09569 0.16010 0.06712 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94853 21 9 H 1S 0.00787 -0.00007 -0.02046 0.00708 0.00000 22 10 H 1S -0.01182 -0.01412 -0.01040 0.00833 0.00000 16 17 18 19 20 16 7 H 1S 0.86054 17 8 C 1S -0.01081 1.13627 18 1PX 0.02235 0.06401 1.03298 19 1PY -0.01330 -0.01538 0.01694 1.12660 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01394 21 9 H 1S 0.07599 0.56802 0.24543 -0.76190 0.00000 22 10 H 1S -0.01477 0.56964 0.53674 0.59914 0.00000 21 22 21 9 H 1S 0.84932 22 10 H 1S -0.01427 0.85522 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12690 2 1PX 0.00000 1.12752 3 1PY 0.00000 0.00000 1.04621 4 1PZ 0.00000 0.00000 0.00000 1.01259 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85347 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 0.84674 7 4 C 1S 0.00000 1.09533 8 1PX 0.00000 0.00000 1.05994 9 1PY 0.00000 0.00000 0.00000 0.98512 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98720 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 0.85925 12 6 C 1S 0.00000 1.10482 13 1PX 0.00000 0.00000 0.98107 14 1PY 0.00000 0.00000 0.00000 1.05269 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98627 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 0.86054 17 8 C 1S 0.00000 1.13627 18 1PX 0.00000 0.00000 1.03298 19 1PY 0.00000 0.00000 0.00000 1.12660 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01394 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 0.84932 22 10 H 1S 0.00000 0.85522 Gross orbital populations: 1 1 1 C 1S 1.12690 2 1PX 1.12752 3 1PY 1.04621 4 1PZ 1.01259 5 2 H 1S 0.85347 6 3 H 1S 0.84674 7 4 C 1S 1.09533 8 1PX 1.05994 9 1PY 0.98512 10 1PZ 0.98720 11 5 H 1S 0.85925 12 6 C 1S 1.10482 13 1PX 0.98107 14 1PY 1.05269 15 1PZ 0.98627 16 7 H 1S 0.86054 17 8 C 1S 1.13627 18 1PX 1.03298 19 1PY 1.12660 20 1PZ 1.01394 21 9 H 1S 0.84932 22 10 H 1S 0.85522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.313218 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853474 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127593 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124855 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 0.860544 0.000000 0.000000 0.000000 8 C 0.000000 4.309787 0.000000 0.000000 9 H 0.000000 0.000000 0.849320 0.000000 10 H 0.000000 0.000000 0.000000 0.855217 Mulliken charges: 1 1 C -0.313218 2 H 0.146526 3 H 0.153261 4 C -0.127593 5 H 0.140746 6 C -0.124855 7 H 0.139456 8 C -0.309787 9 H 0.150680 10 H 0.144783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013430 4 C 0.013153 6 C 0.014602 8 C -0.014325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0437 Y= 0.0285 Z= 0.0000 Tot= 0.0522 N-N= 7.155695913348D+01 E-N=-1.161182244759D+02 KE=-1.315240951983D+01 Symmetry A' KE=-1.168888094289D+01 Symmetry A" KE=-1.463528576945D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.055895 -1.034119 2 O -0.920993 -0.901559 3 O -0.822958 -0.809272 4 O -0.672028 -0.665002 5 O -0.634448 -0.597147 6 O -0.553001 -0.490446 7 O -0.509321 -0.478572 8 O -0.460659 -0.434371 9 O -0.454189 -0.433954 10 O -0.439557 -0.405060 11 O -0.338610 -0.326705 12 V -0.000830 -0.253699 13 V 0.070432 -0.205995 14 V 0.173923 -0.139397 15 V 0.183129 -0.161173 16 V 0.207461 -0.175680 17 V 0.215380 -0.179669 18 V 0.221830 -0.208509 19 V 0.224077 -0.220154 20 V 0.235290 -0.181167 21 V 0.236861 -0.185352 22 V 0.249774 -0.190009 Total kinetic energy from orbitals=-1.315240951983D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.021900104 0.011177089 0.000000000 2 1 -0.003592984 -0.006975613 0.000000000 3 1 -0.006382613 -0.009761693 0.000000000 4 6 0.005869614 -0.053978047 0.000000000 5 1 0.012323279 0.002488582 0.000000000 6 6 -0.090750809 0.035976181 0.000000000 7 1 0.004939323 0.008337338 0.000000000 8 6 0.068302276 0.012970416 0.000000000 9 1 -0.007581382 0.000484543 0.000000000 10 1 -0.005026807 -0.000718795 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.090750809 RMS 0.024798596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064469885 RMS 0.017488913 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02376 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.53930 RFO step: Lambda=-2.65364127D-02 EMin= 2.07023635D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18356967 RMS(Int)= 0.00743332 Iteration 2 RMS(Cart)= 0.00855514 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00426 0.00000 0.01068 0.01068 2.03268 R2 2.02201 0.00638 0.00000 0.01600 0.01600 2.03801 R3 2.56096 -0.00112 0.00000 -0.00198 -0.00198 2.55898 R4 2.02201 0.01232 0.00000 0.03090 0.03090 2.05290 R5 2.64826 0.06447 0.00000 0.13419 0.13419 2.78245 R6 2.02201 0.00969 0.00000 0.02430 0.02430 2.04630 R7 2.64826 -0.05562 0.00000 -0.11577 -0.11577 2.53250 R8 2.02201 0.00344 0.00000 0.00862 0.00862 2.03063 R9 2.02201 0.00185 0.00000 0.00465 0.00465 2.02665 A1 2.09241 -0.01102 0.00000 -0.05909 -0.05909 2.03333 A2 2.09836 0.00231 0.00000 0.01236 0.01236 2.11071 A3 2.09241 0.00872 0.00000 0.04673 0.04673 2.13914 A4 2.09241 -0.01165 0.00000 -0.04397 -0.04397 2.04844 A5 2.09836 0.02833 0.00000 0.11492 0.11492 2.21328 A6 2.09241 -0.01668 0.00000 -0.07095 -0.07095 2.02146 A7 2.09241 -0.01301 0.00000 -0.05286 -0.05286 2.03955 A8 2.09836 0.02588 0.00000 0.10496 0.10496 2.20331 A9 2.09241 -0.01287 0.00000 -0.05210 -0.05210 2.04032 A10 2.09836 0.00595 0.00000 0.03187 0.03187 2.13023 A11 2.09241 0.00181 0.00000 0.00969 0.00969 2.10210 A12 2.09241 -0.00775 0.00000 -0.04156 -0.04156 2.05086 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.064470 0.000450 NO RMS Force 0.017489 0.000300 NO Maximum Displacement 0.570772 0.001800 NO RMS Displacement 0.183190 0.001200 NO Predicted change in Energy=-1.431359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707380 0.726842 2.782277 2 1 0 2.337169 -0.145160 2.782277 3 1 0 0.643200 0.551871 2.782277 4 6 0 2.241421 1.971240 2.782277 5 1 0 3.324937 2.049669 2.782277 6 6 0 1.506073 3.246880 2.782277 7 1 0 2.098700 4.153176 2.782277 8 6 0 0.173973 3.393454 2.782277 9 1 0 -0.492492 2.550537 2.782277 10 1 0 -0.265011 4.371953 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075649 0.000000 3 H 1.078468 1.831770 0.000000 4 C 1.354152 2.118565 2.137503 0.000000 5 H 2.089585 2.406857 3.071663 1.086351 0.000000 6 C 2.528066 3.492371 2.829774 1.472411 2.177517 7 H 3.448608 4.304946 3.884312 2.186599 2.434830 8 C 3.076062 4.147433 2.880064 2.509389 3.425541 9 H 2.857499 3.908166 2.298796 2.794614 3.850147 10 H 4.144534 5.213027 3.926561 3.470681 4.275597 6 7 8 9 10 6 C 0.000000 7 H 1.082857 0.000000 8 C 1.340139 2.069240 0.000000 9 H 2.116401 3.046757 1.074562 0.000000 10 H 2.098220 2.373814 1.072459 1.835567 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353834 -0.898922 0.000000 2 1 0 1.926654 -1.809360 0.000000 3 1 0 1.914472 0.022370 0.000000 4 6 0 0.000000 -0.928271 0.000000 5 1 0 -0.478356 -1.903634 0.000000 6 6 0 -0.907589 0.231159 0.000000 7 1 0 -1.969840 0.020911 0.000000 8 6 0 -0.544814 1.521262 0.000000 9 1 0 0.486308 1.823705 0.000000 10 1 0 -1.287819 2.294640 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1910345 5.6702498 4.4732954 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.5290385924 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762007 0.000000 0.000000 -0.647569 Ang= -80.72 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=9.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.487719247247E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005378814 0.026915652 0.000000000 2 1 -0.001876686 -0.003119813 0.000000000 3 1 0.000551964 -0.002509166 0.000000000 4 6 -0.011696282 -0.015663004 0.000000000 5 1 0.003856914 0.004643728 0.000000000 6 6 -0.004557512 -0.007515577 0.000000000 7 1 0.009295254 0.001782888 0.000000000 8 6 0.010687479 -0.006610713 0.000000000 9 1 -0.005193429 0.000547452 0.000000000 10 1 -0.006446516 0.001528552 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026915652 RMS 0.007274927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021160220 RMS 0.005396522 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-02 DEPred=-1.43D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4208D-01 Trust test= 7.83D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02380 Eigenvalues --- 0.02681 0.02681 0.14548 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16199 0.21992 0.24914 Eigenvalues --- 0.35840 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37290 0.44293 0.47279 0.61600 RFO step: Lambda=-2.42699074D-03 EMin= 2.07023635D-02 Quartic linear search produced a step of -0.08673. Iteration 1 RMS(Cart)= 0.02966390 RMS(Int)= 0.00036730 Iteration 2 RMS(Cart)= 0.00036183 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00143 -0.00093 0.00527 0.00434 2.03703 R2 2.03801 -0.00014 -0.00139 0.00234 0.00096 2.03897 R3 2.55898 -0.02116 0.00017 -0.03598 -0.03581 2.52316 R4 2.05290 0.00418 -0.00268 0.01536 0.01268 2.06558 R5 2.78245 -0.01079 -0.01164 0.00117 -0.01047 2.77198 R6 2.04630 0.00658 -0.00211 0.02009 0.01798 2.06428 R7 2.53250 0.00045 0.01004 -0.01871 -0.00867 2.52382 R8 2.03063 0.00279 -0.00075 0.00824 0.00749 2.03812 R9 2.02665 0.00403 -0.00040 0.01060 0.01020 2.03685 A1 2.03333 -0.00401 0.00512 -0.03153 -0.02641 2.00692 A2 2.11071 0.00279 -0.00107 0.01758 0.01651 2.12722 A3 2.13914 0.00122 -0.00405 0.01395 0.00990 2.14904 A4 2.04844 0.00749 0.00381 0.03038 0.03420 2.08264 A5 2.21328 -0.00604 -0.00997 -0.00645 -0.01642 2.19686 A6 2.02146 -0.00145 0.00615 -0.02393 -0.01778 2.00369 A7 2.03955 -0.00483 0.00458 -0.03877 -0.03419 2.00536 A8 2.20331 -0.00427 -0.00910 -0.00079 -0.00989 2.19342 A9 2.04032 0.00910 0.00452 0.03956 0.04408 2.08440 A10 2.13023 0.00242 -0.00276 0.01847 0.01571 2.14593 A11 2.10210 0.00411 -0.00084 0.02459 0.02375 2.12585 A12 2.05086 -0.00654 0.00360 -0.04306 -0.03945 2.01140 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021160 0.000450 NO RMS Force 0.005397 0.000300 NO Maximum Displacement 0.077442 0.001800 NO RMS Displacement 0.029745 0.001200 NO Predicted change in Energy=-1.344628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701264 0.753988 2.782277 2 1 0 2.304446 -0.139400 2.782277 3 1 0 0.635685 0.584499 2.782277 4 6 0 2.246326 1.972868 2.782277 5 1 0 3.334829 2.072560 2.782277 6 6 0 1.512100 3.242759 2.782277 7 1 0 2.139681 4.136862 2.782277 8 6 0 0.183012 3.373969 2.782277 9 1 0 -0.489728 2.530972 2.782277 10 1 0 -0.292263 4.341381 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077948 0.000000 3 H 1.078974 1.819009 0.000000 4 C 1.335201 2.113067 2.126437 0.000000 5 H 2.099325 2.440175 3.082159 1.093058 0.000000 6 C 2.495949 3.473731 2.799009 1.466871 2.166034 7 H 3.411165 4.279435 3.857627 2.166620 2.385313 8 C 3.028099 4.104174 2.825960 2.494062 3.409929 9 H 2.821013 3.865009 2.248401 2.792395 3.851931 10 H 4.104087 5.178831 3.869786 3.471928 4.278240 6 7 8 9 10 6 C 0.000000 7 H 1.092373 0.000000 8 C 1.335549 2.100133 0.000000 9 H 2.124607 3.081018 1.078527 0.000000 10 H 2.112509 2.440528 1.077855 1.821145 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334206 -0.878857 0.000000 2 1 0 1.938434 -1.771539 0.000000 3 1 0 1.888611 0.046788 0.000000 4 6 0 0.000000 -0.930392 0.000000 5 1 0 -0.498180 -1.903322 0.000000 6 6 0 -0.904769 0.224209 0.000000 7 1 0 -1.968349 -0.024939 0.000000 8 6 0 -0.531192 1.506447 0.000000 9 1 0 0.501793 1.816547 0.000000 10 1 0 -1.251781 2.308023 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9909405 5.8185694 4.5557433 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7179060236 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000551 Ang= -0.06 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471552146557E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000598409 0.002602448 0.000000000 2 1 -0.001194115 -0.002420145 0.000000000 3 1 -0.000463642 -0.001984576 0.000000000 4 6 0.000987995 0.000666449 0.000000000 5 1 0.001184141 0.001785980 0.000000000 6 6 0.000384311 -0.000052716 0.000000000 7 1 0.002260838 0.000291682 0.000000000 8 6 0.002705562 -0.001560758 0.000000000 9 1 -0.002361648 0.000598788 0.000000000 10 1 -0.002905035 0.000072847 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905035 RMS 0.001342423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256270 RMS 0.001455922 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.62D-03 DEPred=-1.34D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0787D-01 Trust test= 1.20D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02388 Eigenvalues --- 0.02681 0.02681 0.10364 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16375 0.21994 0.23855 Eigenvalues --- 0.35517 0.37230 0.37230 0.37230 0.37251 Eigenvalues --- 0.37350 0.45986 0.48289 0.68052 RFO step: Lambda=-3.16746288D-04 EMin= 2.07023635D-02 Quartic linear search produced a step of 0.26201. Iteration 1 RMS(Cart)= 0.01557397 RMS(Int)= 0.00015512 Iteration 2 RMS(Cart)= 0.00016529 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.96D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03703 0.00134 0.00114 0.00418 0.00531 2.04234 R2 2.03897 0.00077 0.00025 0.00297 0.00322 2.04218 R3 2.52316 0.00257 -0.00938 0.01179 0.00241 2.52557 R4 2.06558 0.00134 0.00332 0.00346 0.00678 2.07236 R5 2.77198 -0.00060 -0.00274 0.00433 0.00158 2.77357 R6 2.06428 0.00154 0.00471 0.00304 0.00775 2.07204 R7 2.52382 0.00246 -0.00227 0.00458 0.00231 2.52613 R8 2.03812 0.00101 0.00196 0.00246 0.00442 2.04255 R9 2.03685 0.00135 0.00267 0.00305 0.00573 2.04258 A1 2.00692 -0.00287 -0.00692 -0.01977 -0.02669 1.98024 A2 2.12722 0.00190 0.00433 0.01253 0.01685 2.14407 A3 2.14904 0.00097 0.00259 0.00724 0.00983 2.15888 A4 2.08264 0.00257 0.00896 0.01138 0.02034 2.10297 A5 2.19686 -0.00169 -0.00430 -0.00368 -0.00798 2.18888 A6 2.00369 -0.00088 -0.00466 -0.00770 -0.01236 1.99133 A7 2.00536 -0.00112 -0.00896 -0.00581 -0.01477 1.99060 A8 2.19342 -0.00124 -0.00259 -0.00242 -0.00501 2.18841 A9 2.08440 0.00235 0.01155 0.00823 0.01978 2.10418 A10 2.14593 0.00127 0.00412 0.00817 0.01228 2.15822 A11 2.12585 0.00199 0.00622 0.01191 0.01813 2.14398 A12 2.01140 -0.00326 -0.01034 -0.02008 -0.03042 1.98098 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.040300 0.001800 NO RMS Displacement 0.015603 0.001200 NO Predicted change in Energy=-2.390331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699908 0.759911 2.782277 2 1 0 2.283120 -0.149983 2.782277 3 1 0 0.633131 0.587142 2.782277 4 6 0 2.254031 1.976100 2.782277 5 1 0 3.344676 2.090661 2.782277 6 6 0 1.518158 3.246005 2.782277 7 1 0 2.160419 4.134689 2.782277 8 6 0 0.187094 3.369379 2.782277 9 1 0 -0.492420 2.528820 2.782277 10 1 0 -0.312768 4.327737 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080760 0.000000 3 H 1.080676 1.807157 0.000000 4 C 1.336476 2.126282 2.134601 0.000000 5 H 2.115693 2.479392 3.100491 1.096645 0.000000 6 C 2.492729 3.481077 2.802289 1.467709 2.161247 7 H 3.406053 4.286428 3.862343 2.160618 2.362311 8 C 3.016278 4.096246 2.817763 2.492681 3.406677 9 H 2.816974 3.857409 2.244321 2.801516 3.862032 10 H 4.096371 5.175772 3.858339 3.481186 4.287354 6 7 8 9 10 6 C 0.000000 7 H 1.096476 0.000000 8 C 1.336770 2.116534 0.000000 9 H 2.134661 3.101027 1.080869 0.000000 10 H 2.126601 2.480710 1.080885 1.807866 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334839 -0.868136 0.000000 2 1 0 1.965249 -1.745988 0.000000 3 1 0 1.889125 0.059565 0.000000 4 6 0 0.000000 -0.934280 0.000000 5 1 0 -0.508997 -1.905646 0.000000 6 6 0 -0.908663 0.218326 0.000000 7 1 0 -1.971647 -0.050607 0.000000 8 6 0 -0.532071 1.500953 0.000000 9 1 0 0.499933 1.822269 0.000000 10 1 0 -1.238288 2.319226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7047370 5.8518672 4.5623819 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.6744622728 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001902 Ang= -0.22 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=9.70D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469311442374E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001036174 0.001693482 0.000000000 2 1 -0.000423133 0.000050085 0.000000000 3 1 0.000148212 -0.000230646 0.000000000 4 6 0.000316435 -0.001222366 0.000000000 5 1 -0.000969125 -0.000522386 0.000000000 6 6 -0.001226978 0.000782415 0.000000000 7 1 -0.001005570 -0.000471785 0.000000000 8 6 0.002356611 0.000048575 0.000000000 9 1 -0.000093010 0.000359865 0.000000000 10 1 -0.000139616 -0.000487237 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356611 RMS 0.000737271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122192 RMS 0.000588666 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-04 DEPred=-2.39D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 8.4853D-01 1.8908D-01 Trust test= 9.37D-01 RLast= 6.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.09261 0.16000 0.16000 Eigenvalues --- 0.16028 0.16063 0.16964 0.21994 0.23749 Eigenvalues --- 0.36586 0.37230 0.37230 0.37234 0.37299 Eigenvalues --- 0.37528 0.46422 0.51748 0.68325 RFO step: Lambda=-2.94624418D-05 EMin= 2.07023635D-02 Quartic linear search produced a step of -0.03982. Iteration 1 RMS(Cart)= 0.00316760 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.41D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04234 -0.00027 -0.00021 -0.00012 -0.00033 2.04201 R2 2.04218 -0.00011 -0.00013 0.00007 -0.00005 2.04213 R3 2.52557 -0.00169 -0.00010 -0.00286 -0.00295 2.52262 R4 2.07236 -0.00102 -0.00027 -0.00191 -0.00218 2.07018 R5 2.77357 0.00026 -0.00006 0.00082 0.00076 2.77433 R6 2.07204 -0.00097 -0.00031 -0.00168 -0.00199 2.07005 R7 2.52613 -0.00212 -0.00009 -0.00444 -0.00453 2.52160 R8 2.04255 -0.00022 -0.00018 -0.00009 -0.00026 2.04228 R9 2.04258 -0.00037 -0.00023 -0.00033 -0.00056 2.04202 A1 1.98024 -0.00040 0.00106 -0.00534 -0.00427 1.97596 A2 2.14407 0.00028 -0.00067 0.00354 0.00287 2.14694 A3 2.15888 0.00012 -0.00039 0.00180 0.00140 2.16028 A4 2.10297 -0.00029 -0.00081 0.00021 -0.00060 2.10237 A5 2.18888 -0.00028 0.00032 -0.00212 -0.00180 2.18708 A6 1.99133 0.00058 0.00049 0.00191 0.00241 1.99373 A7 1.99060 0.00068 0.00059 0.00230 0.00289 1.99349 A8 2.18841 -0.00024 0.00020 -0.00161 -0.00141 2.18700 A9 2.10418 -0.00044 -0.00079 -0.00069 -0.00148 2.10270 A10 2.15822 0.00017 -0.00049 0.00238 0.00189 2.16011 A11 2.14398 0.00027 -0.00072 0.00366 0.00294 2.14692 A12 1.98098 -0.00044 0.00121 -0.00604 -0.00483 1.97616 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.008143 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-1.512661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699800 0.762710 2.782277 2 1 0 2.278811 -0.149653 2.782277 3 1 0 0.633012 0.590193 2.782277 4 6 0 2.255262 1.976571 2.782277 5 1 0 3.345013 2.088573 2.782277 6 6 0 1.518974 3.246701 2.782277 7 1 0 2.157901 4.136490 2.782277 8 6 0 0.190104 3.367759 2.782277 9 1 0 -0.489587 2.527524 2.782277 10 1 0 -0.313939 4.323591 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080583 0.000000 3 H 1.080647 1.804446 0.000000 4 C 1.334914 2.126354 2.133949 0.000000 5 H 2.112969 2.479202 3.098401 1.095492 0.000000 6 C 2.490564 3.480312 2.800350 1.468111 2.162332 7 H 3.404739 4.287848 3.860247 2.162112 2.367108 8 C 3.010891 4.090829 2.812657 2.490036 3.404375 9 H 2.812114 3.851143 2.239080 2.799597 3.859642 10 H 4.090845 5.170325 3.851619 3.479841 4.287567 6 7 8 9 10 6 C 0.000000 7 H 1.095424 0.000000 8 C 1.334372 2.112622 0.000000 9 H 2.133431 3.098058 1.080729 0.000000 10 H 2.125855 2.478911 1.080589 1.804635 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333152 -0.866060 0.000000 2 1 0 1.967618 -1.740767 0.000000 3 1 0 1.886986 0.061876 0.000000 4 6 0 0.000000 -0.934627 0.000000 5 1 0 -0.506056 -1.906229 0.000000 6 6 0 -0.908995 0.218229 0.000000 7 1 0 -1.971712 -0.047452 0.000000 8 6 0 -0.531369 1.498052 0.000000 9 1 0 0.500323 1.819900 0.000000 10 1 0 -1.233890 2.319110 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7193767 5.8665759 4.5720308 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7079023269 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000132 Ang= -0.02 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469170311264E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000028496 -0.000397994 0.000000000 2 1 -0.000128817 0.000035487 0.000000000 3 1 -0.000034930 -0.000110894 0.000000000 4 6 0.000732140 0.000353580 0.000000000 5 1 -0.000395783 -0.000201047 0.000000000 6 6 0.001384985 0.000308587 0.000000000 7 1 -0.000337722 -0.000190122 0.000000000 8 6 -0.001034276 0.000271567 0.000000000 9 1 -0.000138894 0.000055309 0.000000000 10 1 -0.000075199 -0.000124473 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384985 RMS 0.000382939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261583 RMS 0.000274291 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.41D-05 DEPred=-1.51D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3535D-02 Trust test= 9.33D-01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08668 0.14590 0.16000 Eigenvalues --- 0.16001 0.16053 0.16118 0.21994 0.23934 Eigenvalues --- 0.34352 0.36929 0.37230 0.37231 0.37249 Eigenvalues --- 0.37333 0.47015 0.59803 0.83167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.39900183D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93614 0.06386 Iteration 1 RMS(Cart)= 0.00098072 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04201 -0.00010 0.00002 -0.00037 -0.00035 2.04165 R2 2.04213 0.00005 0.00000 0.00006 0.00007 2.04219 R3 2.52262 0.00049 0.00019 -0.00008 0.00011 2.52273 R4 2.07018 -0.00041 0.00014 -0.00155 -0.00141 2.06877 R5 2.77433 0.00038 -0.00005 0.00069 0.00065 2.77497 R6 2.07005 -0.00035 0.00013 -0.00133 -0.00120 2.06885 R7 2.52160 0.00126 0.00029 0.00159 0.00188 2.52348 R8 2.04228 0.00004 0.00002 0.00003 0.00004 2.04233 R9 2.04202 -0.00008 0.00004 -0.00033 -0.00029 2.04172 A1 1.97596 -0.00013 0.00027 -0.00148 -0.00121 1.97475 A2 2.14694 0.00005 -0.00018 0.00080 0.00062 2.14756 A3 2.16028 0.00008 -0.00009 0.00068 0.00059 2.16087 A4 2.10237 -0.00018 0.00004 -0.00118 -0.00114 2.10123 A5 2.18708 0.00003 0.00012 -0.00033 -0.00022 2.18687 A6 1.99373 0.00015 -0.00015 0.00151 0.00136 1.99509 A7 1.99349 0.00014 -0.00018 0.00151 0.00132 1.99481 A8 2.18700 0.00006 0.00009 -0.00013 -0.00004 2.18697 A9 2.10270 -0.00020 0.00009 -0.00138 -0.00129 2.10141 A10 2.16011 0.00011 -0.00012 0.00097 0.00085 2.16096 A11 2.14692 0.00007 -0.00019 0.00096 0.00078 2.14770 A12 1.97616 -0.00018 0.00031 -0.00193 -0.00162 1.97453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.003006 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-2.633531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700382 0.762784 2.782277 2 1 0 2.278509 -0.149918 2.782277 3 1 0 0.633620 0.589887 2.782277 4 6 0 2.256162 1.976564 2.782277 5 1 0 3.345324 2.086982 2.782277 6 6 0 1.519735 3.247007 2.782277 7 1 0 2.157137 4.137110 2.782277 8 6 0 0.189871 3.368144 2.782277 9 1 0 -0.490537 2.528459 2.782277 10 1 0 -0.314851 4.323441 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134365 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800980 1.468452 2.162969 7 H 3.405099 4.288746 3.860556 2.162814 2.369560 8 C 3.011568 4.091352 2.813472 2.491195 3.405621 9 H 2.813847 3.852443 2.240936 2.801597 3.861183 10 H 4.091387 5.170731 3.852146 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098053 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803560 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081966 5.8636733 4.5697235 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7005887649 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785177 0.000000 0.000000 0.619271 Ang= 76.53 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 5 Cut=1.00D-07 Err=2.20D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469144011275E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000144615 -0.000355060 0.000000000 2 1 -0.000011948 -0.000004196 0.000000000 3 1 -0.000038774 -0.000029926 0.000000000 4 6 0.000187661 0.000432304 0.000000000 5 1 -0.000057166 0.000000782 0.000000000 6 6 -0.000010270 0.000044019 0.000000000 7 1 -0.000092175 -0.000057148 0.000000000 8 6 0.000108367 -0.000005608 0.000000000 9 1 0.000016945 0.000007533 0.000000000 10 1 0.000041976 -0.000032701 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432304 RMS 0.000115998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435174 RMS 0.000086830 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.63D-06 DEPred=-2.63D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-03 DXNew= 8.4853D-01 1.3545D-02 Trust test= 9.99D-01 RLast= 4.52D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08718 0.13306 0.16000 Eigenvalues --- 0.16001 0.16078 0.16219 0.22016 0.24364 Eigenvalues --- 0.31893 0.36943 0.37230 0.37231 0.37266 Eigenvalues --- 0.37381 0.50661 0.69682 0.78664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.31025484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00191 0.00519 -0.00709 Iteration 1 RMS(Cart)= 0.00030366 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.95D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00000 0.00000 -0.00007 -0.00007 2.04158 R2 2.04219 0.00004 0.00000 0.00010 0.00010 2.04229 R3 2.52273 0.00044 -0.00002 0.00070 0.00068 2.52341 R4 2.06877 -0.00006 -0.00002 -0.00029 -0.00031 2.06846 R5 2.77497 -0.00007 0.00001 -0.00019 -0.00019 2.77479 R6 2.06885 -0.00010 -0.00002 -0.00038 -0.00039 2.06846 R7 2.52348 -0.00017 -0.00003 -0.00017 -0.00020 2.52328 R8 2.04233 -0.00002 0.00000 -0.00005 -0.00005 2.04227 R9 2.04172 -0.00005 0.00000 -0.00016 -0.00017 2.04156 A1 1.97475 -0.00002 -0.00003 -0.00013 -0.00016 1.97459 A2 2.14756 0.00000 0.00002 -0.00002 0.00000 2.14757 A3 2.16087 0.00002 0.00001 0.00014 0.00016 2.16103 A4 2.10123 0.00001 -0.00001 -0.00007 -0.00007 2.10115 A5 2.18687 -0.00001 -0.00001 -0.00007 -0.00008 2.18678 A6 1.99509 0.00000 0.00002 0.00014 0.00016 1.99525 A7 1.99481 0.00006 0.00002 0.00047 0.00050 1.99531 A8 2.18697 -0.00004 -0.00001 -0.00019 -0.00020 2.18677 A9 2.10141 -0.00002 -0.00001 -0.00029 -0.00030 2.10111 A10 2.16096 0.00000 0.00002 0.00005 0.00006 2.16102 A11 2.14770 -0.00002 0.00002 -0.00014 -0.00012 2.14757 A12 1.97453 0.00002 -0.00004 0.00010 0.00006 1.97459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.355908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.335 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4685 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0462 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8089 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3915 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2981 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3104 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2944 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3039 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4018 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8137 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0539 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1324 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700382 0.762784 2.782277 2 1 0 2.278509 -0.149918 2.782277 3 1 0 0.633620 0.589887 2.782277 4 6 0 2.256162 1.976564 2.782277 5 1 0 3.345324 2.086982 2.782277 6 6 0 1.519735 3.247007 2.782277 7 1 0 2.157137 4.137110 2.782277 8 6 0 0.189871 3.368144 2.782277 9 1 0 -0.490537 2.528459 2.782277 10 1 0 -0.314851 4.323441 2.782277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134365 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800980 1.468452 2.162969 7 H 3.405099 4.288746 3.860556 2.162814 2.369560 8 C 3.011568 4.091352 2.813472 2.491195 3.405621 9 H 2.813847 3.852443 2.240936 2.801597 3.861183 10 H 4.091387 5.170731 3.852146 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098053 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803560 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081966 5.8636733 4.5697235 ********************************************************************** 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 -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18988 0.21339 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23006 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37246 -0.47509 0.36551 -0.23632 0.05432 2 1PX -0.01487 0.07047 0.05377 -0.17523 -0.33406 3 1PY 0.15488 -0.08134 -0.15796 0.31023 -0.19995 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12423 -0.21205 0.21784 -0.19458 0.26291 6 3 H 1S 0.15127 -0.16799 0.23392 -0.26265 -0.14125 7 4 C 1S 0.50494 -0.32649 -0.29123 0.30667 -0.01078 8 1PX 0.11088 0.05354 0.05417 -0.21186 -0.43070 9 1PY -0.01513 0.24192 -0.32550 -0.04380 -0.05111 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17949 -0.14377 -0.20643 0.26400 0.26146 12 6 C 1S 0.50420 0.32766 -0.29120 -0.30672 -0.01040 13 1PX 0.04001 0.22270 0.32917 0.00667 -0.05048 14 1PY -0.10451 0.10814 0.02312 -0.21579 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17920 0.14420 -0.20644 -0.26376 0.26164 17 8 C 1S 0.37143 0.47582 0.36568 0.23634 0.05416 18 1PX -0.15377 -0.09582 0.16607 0.34251 0.11611 19 1PY -0.02169 0.04949 -0.01550 -0.09776 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15091 0.16833 0.23398 0.26246 -0.14136 22 10 H 1S 0.12382 0.21227 0.21792 0.19479 0.26247 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 1 1 C 1S -0.01546 0.04070 -0.03630 0.00190 0.00000 2 1PX -0.27708 0.33433 0.37661 0.29801 0.00000 3 1PY 0.36965 0.36778 -0.15617 0.18294 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43750 5 2 H 1S -0.08493 -0.33740 -0.11955 -0.27510 0.00000 6 3 H 1S -0.28168 0.15339 0.28817 0.20870 0.00000 7 4 C 1S 0.01043 0.04931 0.08363 -0.05113 0.00000 8 1PX 0.06163 0.23481 -0.27756 -0.37897 0.00000 9 1PY -0.42679 -0.16755 0.22485 -0.23837 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55599 11 5 H 1S -0.11680 -0.16713 0.31692 0.23580 0.00000 12 6 C 1S 0.01056 -0.04939 -0.08358 -0.05117 0.00000 13 1PX 0.42952 -0.21760 0.28322 0.14359 0.00000 14 1PY 0.03947 0.18955 -0.21769 0.42406 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55552 16 7 H 1S -0.11679 0.16720 -0.31695 0.23573 0.00000 17 8 C 1S -0.01538 -0.04070 0.03632 0.00191 0.00000 18 1PX -0.42416 0.27983 -0.23956 -0.10852 0.00000 19 1PY 0.18329 0.41123 0.33004 -0.33218 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43688 21 9 H 1S -0.28165 -0.15367 -0.28826 0.20853 0.00000 22 10 H 1S -0.08500 0.33765 0.11968 -0.27494 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35171 0.01106 0.07397 0.16133 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09236 2 1PX 0.00000 0.00000 0.00000 0.09259 0.23856 3 1PY 0.00000 0.00000 0.00000 0.10692 -0.21668 4 1PZ -0.56508 0.55559 -0.42496 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22265 0.08062 6 3 H 1S 0.00000 0.00000 0.00000 -0.09290 -0.24213 7 4 C 1S 0.00000 0.00000 0.00000 0.27638 -0.02290 8 1PX 0.00000 0.00000 0.00000 0.38154 0.30677 9 1PY 0.00000 0.00000 0.00000 0.44329 -0.26106 10 1PZ -0.42444 -0.43697 0.56549 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05681 0.39974 12 6 C 1S 0.00000 0.00000 0.00000 -0.27644 -0.02245 13 1PX 0.00000 0.00000 0.00000 0.34195 0.32578 14 1PY 0.00000 0.00000 0.00000 0.47448 -0.23714 15 1PZ 0.42505 -0.43741 -0.56515 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05708 0.39920 17 8 C 1S 0.00000 0.00000 0.00000 0.01018 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.08214 0.26680 19 1PY 0.00000 0.00000 0.00000 0.11499 -0.18140 20 1PZ 0.56557 0.55592 0.42453 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09300 -0.24190 22 10 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08048 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21559 0.21593 0.23006 0.23270 1 1 C 1S -0.12816 0.15860 0.12933 0.42483 0.19008 2 1PX -0.17030 -0.24673 0.19513 0.10542 -0.29015 3 1PY -0.07199 0.36993 0.43227 -0.14845 -0.24864 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.06234 -0.02093 0.33849 -0.32290 -0.45883 6 3 H 1S 0.26002 0.22434 -0.16958 -0.39216 0.05492 7 4 C 1S 0.34452 -0.28367 -0.27879 -0.01858 0.04244 8 1PX -0.17881 -0.14949 -0.03751 -0.08695 0.25110 9 1PY 0.13605 0.30177 0.24555 0.11810 0.10442 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.45202 0.01408 0.10572 -0.07498 0.15588 12 6 C 1S -0.34869 0.31751 -0.23484 -0.01733 -0.03876 13 1PX 0.17069 0.35775 -0.20637 -0.13485 0.04395 14 1PY -0.14302 -0.07121 -0.02799 0.05733 0.27160 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45419 -0.02815 0.09610 -0.07595 -0.16006 17 8 C 1S 0.13049 -0.17513 0.10636 0.42491 -0.19182 18 1PX -0.03518 0.46150 -0.31786 0.17026 -0.17242 19 1PY -0.18679 -0.11592 -0.30517 -0.06834 -0.34389 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26327 -0.20019 -0.19345 -0.39314 -0.05729 22 10 H 1S 0.06682 -0.02109 0.33727 -0.32332 0.46192 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14884 -0.36640 2 1PX -0.33062 -0.17993 3 1PY 0.07716 0.03708 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24726 0.15248 6 3 H 1S 0.18449 0.41349 7 4 C 1S -0.30147 -0.02232 8 1PX 0.22380 0.23628 9 1PY 0.13697 -0.18714 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33613 0.21730 12 6 C 1S -0.30079 0.02296 13 1PX -0.08005 -0.23641 14 1PY -0.24600 0.18633 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33343 -0.21756 17 8 C 1S 0.14628 0.36531 18 1PX -0.15294 0.07825 19 1PY 0.29895 -0.16625 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18305 -0.41284 22 10 H 1S -0.24178 -0.15199 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.01737 1.13915 3 1PY -0.06062 0.02429 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.55660 -0.55016 -0.59599 0.00000 0.85171 6 3 H 1S 0.55316 0.78352 -0.21526 0.00000 -0.00070 7 4 C 1S 0.32477 -0.13291 0.49526 0.00000 -0.01488 8 1PX 0.16058 0.06001 0.21563 0.00000 -0.00963 9 1PY -0.48160 0.20081 -0.54417 0.00000 0.00495 10 1PZ 0.00000 0.00000 0.00000 0.96618 0.00000 11 5 H 1S -0.00907 0.01721 -0.01855 0.00000 -0.02252 12 6 C 1S -0.00324 -0.01801 -0.01241 0.00000 0.05301 13 1PX -0.00082 0.01238 0.01806 0.00000 -0.04309 14 1PY 0.01673 0.00226 0.02830 0.00000 -0.06711 15 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 16 7 H 1S 0.03978 -0.01128 0.05088 0.00000 -0.01326 17 8 C 1S -0.01938 -0.01386 -0.00485 0.00000 0.00666 18 1PX 0.00150 -0.01163 0.00894 0.00000 0.00275 19 1PY 0.01461 0.01622 -0.00561 0.00000 -0.00468 20 1PZ 0.00000 0.00000 0.00000 -0.25691 0.00000 21 9 H 1S 0.00204 0.00736 0.00990 0.00000 -0.00269 22 10 H 1S 0.00666 0.00520 -0.00159 0.00000 0.00714 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00428 1.10536 8 1PX -0.00697 -0.05843 1.05615 9 1PY 0.01845 0.02714 -0.02557 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.08909 0.56164 -0.78257 0.19534 0.00000 12 6 C 1S -0.02034 0.26355 0.31756 0.35513 0.00000 13 1PX 0.01647 -0.27137 -0.20627 -0.33797 0.00000 14 1PY 0.02196 -0.39152 -0.39547 -0.38198 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25691 16 7 H 1S 0.00664 -0.02342 -0.01940 -0.01615 0.00000 17 8 C 1S 0.00205 -0.00326 -0.01648 -0.00312 0.00000 18 1PX -0.00791 0.00790 0.02286 0.02059 0.00000 19 1PY -0.00948 0.02039 0.00476 0.01784 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03306 -0.02033 -0.01752 -0.02112 0.00000 22 10 H 1S -0.00269 0.05297 0.05520 0.05751 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10544 13 1PX 0.01119 -0.03995 0.98962 14 1PY 0.02263 0.05052 -0.04147 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 H 1S -0.01268 0.56167 -0.37221 0.71555 0.00000 17 8 C 1S 0.03978 0.32471 0.50571 -0.04399 0.00000 18 1PX -0.05213 -0.51255 -0.60581 0.05619 0.00000 19 1PY -0.00087 0.01391 0.04136 0.12150 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96618 21 9 H 1S 0.00663 0.00423 -0.01961 0.00248 0.00000 22 10 H 1S -0.01326 -0.01492 -0.00711 0.00821 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00911 1.12019 18 1PX 0.02211 0.06296 1.03717 19 1PY -0.01241 -0.00277 -0.00010 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 21 9 H 1S 0.08905 0.55319 0.39178 -0.71184 0.00000 22 10 H 1S -0.02251 0.55665 0.45142 0.67385 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00070 0.85172 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.00000 1.13915 3 1PY 0.00000 0.00000 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 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 0.84846 7 4 C 1S 0.00000 1.10536 8 1PX 0.00000 0.00000 1.05615 9 1PY 0.00000 0.00000 0.00000 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 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 0.86233 12 6 C 1S 0.00000 1.10544 13 1PX 0.00000 0.00000 0.98962 14 1PY 0.00000 0.00000 0.00000 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 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 0.86234 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03717 19 1PY 0.00000 0.00000 0.00000 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 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 0.84848 22 10 H 1S 0.00000 0.85172 Gross orbital populations: 1 1 1 C 1S 1.12010 2 1PX 1.13915 3 1PY 1.04308 4 1PZ 1.02145 5 2 H 1S 0.85171 6 3 H 1S 0.84846 7 4 C 1S 1.10536 8 1PX 1.05615 9 1PY 0.97367 10 1PZ 0.97855 11 5 H 1S 0.86233 12 6 C 1S 1.10544 13 1PX 0.98962 14 1PY 1.04009 15 1PZ 0.97854 16 7 H 1S 0.86234 17 8 C 1S 1.12019 18 1PX 1.03717 19 1PY 1.14494 20 1PZ 1.02146 21 9 H 1S 0.84848 22 10 H 1S 0.85172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851710 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 0.862339 0.000000 0.000000 0.000000 8 C 0.000000 4.323757 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851721 Mulliken charges: 1 1 C -0.323783 2 H 0.148290 3 H 0.151537 4 C -0.113728 5 H 0.137671 6 C -0.113686 7 H 0.137661 8 C -0.323757 9 H 0.151517 10 H 0.148279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023956 4 C 0.023943 6 C 0.023974 8 C -0.023961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0450 Z= 0.0000 Tot= 0.0729 N-N= 7.070058876485D+01 E-N=-1.145163790236D+02 KE=-1.311504233182D+01 Symmetry A' KE=-1.164030130691D+01 Symmetry A" KE=-1.474741024903D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034451 -1.014446 2 O -0.940400 -0.918051 3 O -0.809646 -0.795569 4 O -0.676675 -0.666210 5 O -0.620588 -0.584006 6 O -0.550806 -0.482123 7 O -0.520911 -0.489662 8 O -0.456010 -0.443494 9 O -0.439342 -0.426588 10 O -0.437422 -0.402456 11 O -0.351712 -0.334915 12 V 0.011063 -0.246687 13 V 0.073975 -0.204901 14 V 0.161333 -0.165104 15 V 0.189883 -0.192172 16 V 0.213395 -0.227057 17 V 0.215593 -0.130358 18 V 0.215935 -0.165257 19 V 0.230056 -0.221605 20 V 0.232701 -0.178883 21 V 0.234019 -0.179207 22 V 0.244739 -0.191793 Total kinetic energy from orbitals=-1.311504233182D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|EM2015|31-Oct-2017|0 ||# opt pm6 geom=connectivity pop=full gfprint||Title Card Required||0 ,1|C,1.7003819707,0.762783843,2.78227687|H,2.2785086653,-0.1499179316, 2.78227687|H,0.6336204118,0.5898867285,2.78227687|C,2.2561615075,1.976 5636429,2.78227687|H,3.3453239275,2.0869820557,2.78227687|C,1.51973452 48,3.2470073691,2.78227687|H,2.1571365862,4.1371099852,2.78227687|C,0. 1898711353,3.3681436784,2.78227687|H,-0.4905373242,2.5284589938,2.7822 7687|H,-0.3148506049,4.323441475,2.78227687||Version=EM64W-G09RevD.01| State=1-A'|HF=0.0469144|RMSD=5.125e-009|RMSF=1.160e-004|Dipole=0.02483 55,0.0143375,0.|PG=CS [SG(C4H6)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:10:02 2017.