Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10320. 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 19-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.06502 1.03715 0. H -2.53185 0.10945 0. H -4.13502 1.03715 0. C -2.38974 2.21213 0. H -2.9229 3.13983 0. C -0.84974 2.21213 0. C -0.08238 0.87693 0. H 0.98761 0.87481 0. H -0.31382 3.13825 0. H -0.61922 -0.04866 0. 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) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 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) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 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(4,6,9) 120.0567 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.0567 estimate D2E/DX2 ! ! A10 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(8,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 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 -3.065015 1.037152 0.000000 2 1 0 -2.531852 0.109447 0.000000 3 1 0 -4.135015 1.037152 0.000000 4 6 0 -2.389741 2.212129 0.000000 5 1 0 -2.922905 3.139834 0.000000 6 6 0 -0.849741 2.212129 0.000000 7 6 0 -0.082384 0.876928 0.000000 8 1 0 0.987614 0.874808 0.000000 9 1 0 -0.313824 3.138246 0.000000 10 1 0 -0.619218 -0.048658 0.000000 --------------------------------------------------------------------- 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 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566889 4.055798 2.665832 3.631708 8 H 4.055880 3.601724 5.125201 3.632486 4.519126 9 H 3.461741 3.754101 4.360746 2.273131 2.609082 10 H 2.675987 1.919157 3.679649 2.871569 3.933631 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.272510 1.070000 0.000000 9 H 1.070000 2.273131 2.610917 0.000000 10 H 2.272510 1.070000 1.853294 3.201503 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 -0.605891 -1.431356 0.000000 2 1 0 0.440583 -1.654501 0.000000 3 1 0 -1.320801 -2.227473 0.000000 4 6 0 -1.028937 -0.143878 0.000000 5 1 0 -2.075410 0.079267 0.000000 6 6 0 0.000000 1.001936 0.000000 7 6 0 1.506139 0.680774 0.000000 8 1 0 2.222625 1.475474 0.000000 9 1 0 -0.330995 2.019453 0.000000 10 1 0 1.836127 -0.337071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2694358 5.8454981 4.3672396 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.144967239593 -2.704870921024 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 0.832580705500 -3.126553610224 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 -2.495952267622 -4.209314874508 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 -1.944408358098 -0.271890472718 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 -3.921956303191 0.149792216482 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 1.893384002391 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 C7 Shell 7 SP 6 bf 16 - 19 2.846190491632 1.286476207248 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 H8 Shell 8 S 6 bf 20 - 20 4.200152384294 2.788241613803 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 H9 Shell 9 S 6 bf 21 - 21 -0.625490414062 3.816213661629 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 3.469776531437 -0.636971902567 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 69.6648748147 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=887853. 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= 14 Cut=1.00D-07 Err=2.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.927074876035E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0072 ********************************************************************** 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 -- -1.00319 -0.89102 -0.79793 -0.68141 -0.61399 Alpha occ. eigenvalues -- -0.53754 -0.50996 -0.46726 -0.45043 -0.41439 Alpha occ. eigenvalues -- -0.33014 Alpha virt. eigenvalues -- -0.00384 0.05782 0.14988 0.16316 0.19845 Alpha virt. eigenvalues -- 0.21489 0.22129 0.22670 0.23450 0.23547 Alpha virt. eigenvalues -- 0.24747 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00319 -0.89102 -0.79793 -0.68141 -0.61399 1 1 C 1S 0.52082 -0.33460 0.32951 0.25028 0.07776 2 1PX -0.03488 0.08000 0.07369 0.19886 -0.37052 3 1PY 0.16948 -0.01436 -0.16662 -0.26097 -0.26702 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.21922 -0.09679 0.23372 0.26139 -0.16796 6 3 H 1S 0.19621 -0.17838 0.19853 0.16714 0.32807 7 4 C 1S 0.56948 -0.13737 -0.32217 -0.32055 -0.06033 8 1PX 0.08957 0.09071 0.05281 0.27522 -0.39553 9 1PY -0.10991 0.22640 -0.28749 0.02206 -0.06514 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.21665 -0.08223 -0.21903 -0.31921 0.21327 12 6 C 1S 0.34524 0.46215 -0.33918 0.34202 0.02364 13 1PX -0.03530 0.16939 0.27518 0.00706 0.04062 14 1PY -0.11992 0.04801 -0.02573 0.19587 0.40886 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.21402 0.56977 0.37881 -0.24334 0.05072 17 1PX -0.08303 -0.08067 0.15467 -0.26526 0.11232 18 1PY -0.02200 0.04682 -0.05508 0.07514 0.32568 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.07084 0.26858 0.21980 -0.19904 0.23168 21 9 H 1S 0.12011 0.22254 -0.22723 0.28831 0.26113 22 10 H 1S 0.11597 0.23568 0.25526 -0.19804 -0.16501 6 7 8 9 10 O O O O O Eigenvalues -- -0.53754 -0.50996 -0.46726 -0.45043 -0.41439 1 1 C 1S -0.00421 0.04806 -0.01545 0.00889 0.00000 2 1PX 0.21431 0.38094 0.18883 -0.38503 0.00000 3 1PY -0.42467 0.20053 -0.29570 -0.13983 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55264 5 2 H 1S 0.24249 0.23312 0.15426 -0.27765 0.00000 6 3 H 1S 0.13037 -0.26750 0.07327 0.29408 0.00000 7 4 C 1S -0.00923 0.05694 0.06145 0.02340 0.00000 8 1PX -0.21893 0.11757 -0.08214 0.44827 0.00000 9 1PY 0.42901 -0.00993 0.34631 0.18148 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.63881 11 5 H 1S 0.22295 -0.05367 0.16906 -0.31667 0.00000 12 6 C 1S -0.02467 -0.09831 0.00580 0.07000 0.00000 13 1PX -0.33905 -0.30356 0.17901 -0.35961 0.00000 14 1PY 0.02625 0.18573 -0.41651 -0.28423 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.44619 16 7 C 1S -0.00719 -0.05830 0.03516 -0.01543 0.00000 17 1PX 0.24452 0.45185 -0.19681 0.28290 0.00000 18 1PY -0.36312 0.36057 0.42217 0.04485 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.29566 20 8 H 1S -0.07707 0.38496 0.16331 0.16999 0.00000 21 9 H 1S 0.08125 0.14357 -0.36148 -0.08721 0.00000 22 10 H 1S 0.30928 -0.15402 -0.32768 -0.00741 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.33014 -0.00384 0.05782 0.14988 0.16316 1 1 C 1S 0.00000 0.00000 0.00000 0.00052 -0.03916 2 1PX 0.00000 0.00000 0.00000 0.04228 0.06293 3 1PY 0.00000 0.00000 0.00000 0.09292 -0.04748 4 1PZ -0.45373 0.47236 -0.51535 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05472 -0.05586 6 3 H 1S 0.00000 0.00000 0.00000 0.17393 0.05222 7 4 C 1S 0.00000 0.00000 0.00000 0.31682 0.03887 8 1PX 0.00000 0.00000 0.00000 0.34328 0.16361 9 1PY 0.00000 0.00000 0.00000 0.48310 0.01363 10 1PZ -0.28397 -0.32563 0.63659 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.06025 0.17007 12 6 C 1S 0.00000 0.00000 0.00000 -0.43229 0.27753 13 1PX 0.00000 0.00000 0.00000 0.26320 0.63004 14 1PY 0.00000 0.00000 0.00000 0.44406 -0.04001 15 1PZ 0.53590 -0.53168 -0.48067 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.10351 -0.33233 17 1PX 0.00000 0.00000 0.00000 -0.10692 0.57284 18 1PY 0.00000 0.00000 0.00000 0.07573 -0.12086 19 1PZ 0.65292 0.62302 0.31325 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.12814 -0.01412 21 9 H 1S 0.00000 0.00000 0.00000 0.03957 -0.00694 22 10 H 1S 0.00000 0.00000 0.00000 0.04354 -0.00007 16 17 18 19 20 V V V V V Eigenvalues -- 0.19845 0.21489 0.22129 0.22670 0.23450 1 1 C 1S 0.13699 -0.20210 -0.02060 -0.40255 0.24661 2 1PX -0.30079 -0.22596 -0.12171 -0.01408 -0.13722 3 1PY 0.45456 -0.41356 0.17587 0.12843 -0.18955 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.29545 0.28687 0.19301 0.27132 -0.09786 6 3 H 1S 0.02564 -0.28734 0.06126 0.36429 -0.37058 7 4 C 1S -0.19829 0.47830 0.03006 -0.03008 0.02188 8 1PX -0.30980 -0.14202 -0.22651 0.15572 0.11319 9 1PY 0.39129 -0.15735 0.19197 -0.14877 0.10264 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.22920 -0.45632 -0.26352 0.17120 0.06253 12 6 C 1S 0.23799 0.00812 -0.23427 -0.07702 0.02362 13 1PX 0.02433 0.10337 0.19091 0.00349 0.03915 14 1PY 0.14212 0.04381 -0.35344 -0.07149 0.22750 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13530 -0.08950 0.00497 -0.37521 -0.25826 17 1PX 0.07410 0.04370 0.00177 -0.26582 -0.26910 18 1PY 0.10401 0.16112 -0.32185 0.11961 -0.37159 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.01512 -0.07950 0.22394 0.34821 0.58387 21 9 H 1S -0.33855 -0.00737 0.52587 0.10713 -0.18943 22 10 H 1S 0.16839 0.18804 -0.32828 0.41087 -0.04435 21 22 V V Eigenvalues -- 0.23547 0.24747 1 1 C 1S -0.18218 -0.34533 2 1PX 0.43027 -0.26253 3 1PY 0.06679 0.00105 4 1PZ 0.00000 0.00000 5 2 H 1S -0.21395 0.48524 6 3 H 1S 0.42263 0.07545 7 4 C 1S 0.25825 -0.00529 8 1PX -0.26981 0.23959 9 1PY -0.11889 -0.13108 10 1PZ 0.00000 0.00000 11 5 H 1S -0.36602 0.19886 12 6 C 1S 0.17861 0.07454 13 1PX -0.04302 -0.08262 14 1PY 0.18866 0.22224 15 1PZ 0.00000 0.00000 16 7 C 1S -0.01316 0.25338 17 1PX -0.02540 0.07925 18 1PY -0.23876 -0.26528 19 1PZ 0.00000 0.00000 20 8 H 1S 0.18517 -0.04222 21 9 H 1S -0.27702 -0.22515 22 10 H 1S -0.16440 -0.44878 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.02274 1.12965 3 1PY -0.06632 0.02216 1.04729 4 1PZ 0.00000 0.00000 0.00000 1.02258 5 2 H 1S 0.56254 0.78570 -0.17358 0.00000 0.84524 6 3 H 1S 0.56543 -0.53632 -0.60055 0.00000 -0.01165 7 4 C 1S 0.30704 -0.14736 0.49166 0.00000 0.00641 8 1PX 0.16730 0.03813 0.23405 0.00000 -0.00249 9 1PY -0.46658 0.22591 -0.54860 0.00000 0.01651 10 1PZ 0.00000 0.00000 0.00000 0.96376 0.00000 11 5 H 1S -0.00815 0.01682 -0.02081 0.00000 0.08111 12 6 C 1S -0.00647 -0.01881 -0.01584 0.00000 -0.02067 13 1PX 0.00282 0.01075 0.02701 0.00000 0.01936 14 1PY 0.01308 0.00151 0.02397 0.00000 0.01981 15 1PZ 0.00000 0.00000 0.00000 0.00687 0.00000 16 7 C 1S -0.02953 -0.02463 -0.00387 0.00000 0.00510 17 1PX 0.00661 -0.01617 0.01192 0.00000 -0.01345 18 1PY 0.02318 0.03342 -0.01278 0.00000 -0.01723 19 1PZ 0.00000 0.00000 0.00000 -0.26572 0.00000 20 8 H 1S 0.01094 0.01062 -0.00106 0.00000 -0.00197 21 9 H 1S 0.03410 -0.01026 0.04685 0.00000 0.00960 22 10 H 1S -0.00090 0.00793 0.01038 0.00000 0.05764 6 7 8 9 10 6 3 H 1S 0.85140 7 4 C 1S -0.01227 1.12203 8 1PX -0.01213 -0.05733 1.04134 9 1PY 0.00125 0.03357 -0.02967 0.97546 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97744 11 5 H 1S -0.01401 0.58512 -0.76558 0.19372 0.00000 12 6 C 1S 0.05395 0.25592 0.32892 0.35061 0.00000 13 1PX -0.04728 -0.29663 -0.24951 -0.37017 0.00000 14 1PY -0.06140 -0.35192 -0.38532 -0.35454 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.26572 16 7 C 1S 0.00844 -0.00989 -0.02252 -0.01047 0.00000 17 1PX 0.00220 0.02044 0.03711 0.03366 0.00000 18 1PY -0.00774 0.01185 -0.00290 0.00855 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00693 20 8 H 1S 0.00259 0.03820 0.04163 0.04174 0.00000 21 9 H 1S -0.01467 -0.02792 -0.03060 -0.03145 0.00000 22 10 H 1S -0.00103 -0.01413 -0.01243 -0.01401 0.00000 11 12 13 14 15 11 5 H 1S 0.86100 12 6 C 1S -0.02893 1.16112 13 1PX 0.01881 -0.01959 0.95166 14 1PY 0.03172 0.04990 -0.02871 1.02464 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97255 16 7 C 1S 0.03479 0.26347 0.45104 -0.11251 0.00000 17 1PX -0.05839 -0.47653 -0.64502 0.17596 0.00000 18 1PY 0.01156 0.09045 0.16083 0.04605 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96364 20 8 H 1S -0.01199 -0.02333 -0.02227 0.01526 0.00000 21 9 H 1S -0.00387 0.60369 -0.24182 0.73902 0.00000 22 10 H 1S 0.00406 -0.00832 -0.03226 0.00537 0.00000 16 17 18 19 20 16 7 C 1S 1.16131 17 1PX 0.05143 1.00604 18 1PY -0.00984 0.01983 1.11906 19 1PZ 0.00000 0.00000 0.00000 1.02744 20 8 H 1S 0.58574 0.51263 0.60554 0.00000 0.85692 21 9 H 1S -0.02161 0.04199 -0.01451 0.00000 -0.00681 22 10 H 1S 0.58194 0.22652 -0.76141 0.00000 -0.01819 21 22 21 9 H 1S 0.86477 22 10 H 1S 0.06060 0.85481 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.00000 1.12965 3 1PY 0.00000 0.00000 1.04729 4 1PZ 0.00000 0.00000 0.00000 1.02258 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84524 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85140 7 4 C 1S 0.00000 1.12203 8 1PX 0.00000 0.00000 1.04134 9 1PY 0.00000 0.00000 0.00000 0.97546 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97744 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86100 12 6 C 1S 0.00000 1.16112 13 1PX 0.00000 0.00000 0.95166 14 1PY 0.00000 0.00000 0.00000 1.02464 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97255 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.16131 17 1PX 0.00000 1.00604 18 1PY 0.00000 0.00000 1.11906 19 1PZ 0.00000 0.00000 0.00000 1.02744 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85692 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 0.86477 22 10 H 1S 0.00000 0.85481 Gross orbital populations: 1 1 1 C 1S 1.12625 2 1PX 1.12965 3 1PY 1.04729 4 1PZ 1.02258 5 2 H 1S 0.84524 6 3 H 1S 0.85140 7 4 C 1S 1.12203 8 1PX 1.04134 9 1PY 0.97546 10 1PZ 0.97744 11 5 H 1S 0.86100 12 6 C 1S 1.16112 13 1PX 0.95166 14 1PY 1.02464 15 1PZ 0.97255 16 7 C 1S 1.16131 17 1PX 1.00604 18 1PY 1.11906 19 1PZ 1.02744 20 8 H 1S 0.85692 21 9 H 1S 0.86477 22 10 H 1S 0.85481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325770 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845235 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851401 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116269 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861005 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109972 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.313847 0.000000 0.000000 0.000000 8 H 0.000000 0.856925 0.000000 0.000000 9 H 0.000000 0.000000 0.864769 0.000000 10 H 0.000000 0.000000 0.000000 0.854808 Mulliken charges: 1 1 C -0.325770 2 H 0.154765 3 H 0.148599 4 C -0.116269 5 H 0.138995 6 C -0.109972 7 C -0.313847 8 H 0.143075 9 H 0.135231 10 H 0.145192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022406 4 C 0.022726 6 C 0.025259 7 C -0.025580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1451 Y= 0.0604 Z= 0.0000 Tot= 0.1572 N-N= 6.966487481470D+01 E-N=-1.127979300738D+02 KE=-1.295190201045D+01 Symmetry A' KE=-1.152914600282D+01 Symmetry A" KE=-1.422756007629D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.003186 -0.986772 2 O -0.891020 -0.884393 3 O -0.797926 -0.792851 4 O -0.681407 -0.677214 5 O -0.613994 -0.581445 6 O -0.537539 -0.484837 7 O -0.509957 -0.485237 8 O -0.467258 -0.442147 9 O -0.450434 -0.429678 10 O -0.414391 -0.386433 11 O -0.330139 -0.324945 12 V -0.003839 -0.257596 13 V 0.057818 -0.216265 14 V 0.149884 -0.182648 15 V 0.163164 -0.162889 16 V 0.198455 -0.168127 17 V 0.214888 -0.198543 18 V 0.221294 -0.194993 19 V 0.226702 -0.218117 20 V 0.234499 -0.192252 21 V 0.235473 -0.185002 22 V 0.247466 -0.191279 Total kinetic energy from orbitals=-1.295190201045D+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 0.014679979 0.031499499 0.000000000 2 1 -0.004077190 -0.008329980 0.000000000 3 1 -0.004292763 -0.006630847 0.000000000 4 6 0.048676232 -0.031942018 0.000000000 5 1 0.004373212 0.009263047 0.000000000 6 6 0.023443874 -0.136816521 0.000000000 7 6 -0.078043781 0.140560654 0.000000000 8 1 -0.004736485 0.001481484 0.000000000 9 1 -0.001565429 -0.002518188 0.000000000 10 1 0.001542351 0.003432870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.140560654 RMS 0.040830877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166608403 RMS 0.031265561 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 --- 0.00237 0.00237 0.00237 0.00237 0.01463 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-8.68525424D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05978943 RMS(Int)= 0.01346420 Iteration 2 RMS(Cart)= 0.01841308 RMS(Int)= 0.00004078 Iteration 3 RMS(Cart)= 0.00005994 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00519 0.00000 0.00700 0.00700 2.02901 R2 2.02201 0.00429 0.00000 0.00579 0.00579 2.02779 R3 2.56096 -0.01748 0.00000 -0.01728 -0.01728 2.54367 R4 2.02201 0.00585 0.00000 0.00789 0.00789 2.02990 R5 2.91018 -0.05936 0.00000 -0.09877 -0.09877 2.81141 R6 2.91018 -0.16661 0.00000 -0.27722 -0.27722 2.63296 R7 2.02201 -0.00296 0.00000 -0.00400 -0.00400 2.01801 R8 2.02201 -0.00474 0.00000 -0.00639 -0.00639 2.01562 R9 2.02201 -0.00374 0.00000 -0.00505 -0.00505 2.01696 A1 2.09241 -0.00965 0.00000 -0.02420 -0.02420 2.06822 A2 2.09836 0.00589 0.00000 0.01477 0.01477 2.11313 A3 2.09241 0.00376 0.00000 0.00942 0.00942 2.10184 A4 2.09836 0.00259 0.00000 0.00939 0.00939 2.10775 A5 2.09241 0.01182 0.00000 0.02384 0.02384 2.11626 A6 2.09241 -0.01441 0.00000 -0.03324 -0.03324 2.05918 A7 2.09241 0.00551 0.00000 0.01111 0.01111 2.10353 A8 2.09539 -0.00285 0.00000 -0.00579 -0.00579 2.08959 A9 2.09539 -0.00266 0.00000 -0.00532 -0.00532 2.09007 A10 2.09440 -0.00172 0.00000 -0.00432 -0.00432 2.09007 A11 2.09440 0.00047 0.00000 0.00118 0.00118 2.09557 A12 2.09440 0.00125 0.00000 0.00314 0.00314 2.09754 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.166608 0.000450 NO RMS Force 0.031266 0.000300 NO Maximum Displacement 0.176356 0.001800 NO RMS Displacement 0.076536 0.001200 NO Predicted change in Energy=-4.103208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039952 1.022005 0.000000 2 1 0 -2.548555 0.067350 0.000000 3 1 0 -4.112753 1.045667 0.000000 4 6 0 -2.332838 2.167365 0.000000 5 1 0 -2.829581 3.119783 0.000000 6 6 0 -0.845147 2.156005 0.000000 7 6 0 -0.146692 0.950413 0.000000 8 1 0 0.919909 0.956617 0.000000 9 1 0 -0.308587 3.079305 0.000000 10 1 0 -0.677885 0.024656 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073703 0.000000 3 H 1.073063 1.844945 0.000000 4 C 1.346053 2.111066 2.103879 0.000000 5 H 2.108299 3.065342 2.438952 1.074175 0.000000 6 C 2.470450 2.695195 3.451101 1.487734 2.206093 7 C 2.894145 2.559052 3.967205 2.502041 3.450226 8 H 3.960400 3.580647 5.033450 3.470774 4.328737 9 H 3.419479 3.753576 4.313626 2.220186 2.521319 10 H 2.563994 1.871156 3.583404 2.707410 3.769563 6 7 8 9 10 6 C 0.000000 7 C 1.393302 0.000000 8 H 2.134000 1.066619 0.000000 9 H 1.067886 2.135039 2.452551 0.000000 10 H 2.137902 1.067329 1.849728 3.076891 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 -0.530927 -1.442182 0.000000 2 1 0 0.517333 -1.674537 0.000000 3 1 0 -1.234893 -2.252057 0.000000 4 6 0 -0.959716 -0.166251 0.000000 5 1 0 -2.009672 0.060562 0.000000 6 6 0 0.000000 0.970542 0.000000 7 6 0 1.373592 0.737011 0.000000 8 1 0 2.050627 1.561207 0.000000 9 1 0 -0.367044 1.973367 0.000000 10 1 0 1.745956 -0.263257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9900841 6.2181233 4.6842952 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 70.8663146637 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000000 0.000000 -0.021095 Ang= -2.42 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=887853. 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=1.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.541921922959E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0041 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 0.004925344 0.019036133 0.000000000 2 1 -0.004026811 -0.006411128 0.000000000 3 1 -0.003378947 -0.005602291 0.000000000 4 6 0.016422882 -0.015013067 0.000000000 5 1 0.000281382 0.008024055 0.000000000 6 6 0.010286598 -0.060958987 0.000000000 7 6 -0.031609580 0.064921883 0.000000000 8 1 0.003943966 -0.005226866 0.000000000 9 1 -0.000120035 0.008498139 0.000000000 10 1 0.003275201 -0.007267870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064921883 RMS 0.018493970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057590769 RMS 0.011723229 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= -3.85D-02 DEPred=-4.10D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.39D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01493 Eigenvalues --- 0.02681 0.02681 0.15476 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.20802 0.22009 Eigenvalues --- 0.28344 0.35226 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.45173 0.54300 RFO step: Lambda=-5.54293442D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.33445. Iteration 1 RMS(Cart)= 0.09996478 RMS(Int)= 0.00355037 Iteration 2 RMS(Cart)= 0.00401907 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00386 0.00234 0.00841 0.01075 2.03975 R2 2.02779 0.00325 0.00194 0.00718 0.00912 2.03691 R3 2.54367 -0.00467 -0.00578 -0.00029 -0.00607 2.53760 R4 2.02990 0.00698 0.00264 0.01877 0.02141 2.05131 R5 2.81141 -0.01422 -0.03303 0.01761 -0.01542 2.79599 R6 2.63296 -0.05759 -0.09272 -0.03155 -0.12427 2.50869 R7 2.01801 0.00729 -0.00134 0.02867 0.02733 2.04534 R8 2.01562 0.00391 -0.00214 0.01855 0.01641 2.03203 R9 2.01696 0.00467 -0.00169 0.02023 0.01854 2.03550 A1 2.06822 -0.00824 -0.00809 -0.03845 -0.04655 2.02167 A2 2.11313 0.00498 0.00494 0.02302 0.02796 2.14109 A3 2.10184 0.00327 0.00315 0.01543 0.01858 2.12042 A4 2.10775 -0.00281 0.00314 -0.02113 -0.01799 2.08977 A5 2.11626 0.01365 0.00797 0.05782 0.06580 2.18205 A6 2.05918 -0.01085 -0.01112 -0.03670 -0.04781 2.01137 A7 2.10353 0.01366 0.00372 0.07005 0.07377 2.17729 A8 2.08959 -0.01124 -0.00194 -0.07028 -0.07221 2.01738 A9 2.09007 -0.00242 -0.00178 0.00023 -0.00155 2.08851 A10 2.09007 0.00271 -0.00144 0.02682 0.02537 2.11545 A11 2.09557 0.00516 0.00039 0.04015 0.04055 2.13612 A12 2.09754 -0.00787 0.00105 -0.06697 -0.06592 2.03162 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.057591 0.000450 NO RMS Force 0.011723 0.000300 NO Maximum Displacement 0.308964 0.001800 NO RMS Displacement 0.099157 0.001200 NO Predicted change in Energy=-8.007139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105061 1.031407 0.000000 2 1 0 -2.712051 0.026107 0.000000 3 1 0 -4.179654 1.115615 0.000000 4 6 0 -2.316292 2.118176 0.000000 5 1 0 -2.762879 3.107562 0.000000 6 6 0 -0.836920 2.093656 0.000000 7 6 0 -0.098411 0.990490 0.000000 8 1 0 0.975790 1.039156 0.000000 9 1 0 -0.353355 3.061977 0.000000 10 1 0 -0.533248 0.005019 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079391 0.000000 3 H 1.077887 1.827809 0.000000 4 C 1.342842 2.129173 2.115950 0.000000 5 H 2.104164 3.081874 2.444402 1.085506 0.000000 6 C 2.504564 2.791214 3.482878 1.479575 2.176539 7 C 3.006929 2.785884 4.083160 2.488106 3.403143 8 H 4.080858 3.824453 5.156010 3.464402 4.272697 9 H 3.419810 3.844470 4.292888 2.178045 2.409954 10 H 2.769060 2.178905 3.811784 2.764900 3.820605 6 7 8 9 10 6 C 0.000000 7 C 1.327543 0.000000 8 H 2.097114 1.075303 0.000000 9 H 1.082349 2.087117 2.420420 0.000000 10 H 2.110597 1.077142 1.829381 3.062246 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 1.340666 -0.861023 0.000000 2 1 0 1.870767 0.079231 0.000000 3 1 0 1.955108 -1.746631 0.000000 4 6 0 0.000000 -0.937434 0.000000 5 1 0 -0.483888 -1.909121 0.000000 6 6 0 -0.916693 0.223952 0.000000 7 6 0 -0.529310 1.493718 0.000000 8 1 0 -1.246425 2.294981 0.000000 9 1 0 -1.972574 -0.013944 0.000000 10 1 0 0.509035 1.780204 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7638122 5.8695506 4.5759992 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 70.7706958221 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.771485 0.000000 0.000000 -0.636248 Ang= -79.03 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=887853. 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=6.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.477694954243E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.008477799 0.009791834 0.000000000 2 1 -0.002390162 -0.001081141 0.000000000 3 1 -0.001101964 -0.002844526 0.000000000 4 6 0.003169801 -0.009060713 0.000000000 5 1 0.000236834 0.004159241 0.000000000 6 6 -0.016643060 0.005384783 0.000000000 7 6 0.002267020 -0.005369923 0.000000000 8 1 0.003405194 -0.004206848 0.000000000 9 1 -0.000163081 0.006933899 0.000000000 10 1 0.002741620 -0.003706605 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016643060 RMS 0.004939827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015718857 RMS 0.004064460 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= -6.42D-03 DEPred=-8.01D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3822D-01 Trust test= 8.02D-01 RLast= 2.13D-01 DXMaxT set to 6.38D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01509 Eigenvalues --- 0.02681 0.02681 0.13454 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16082 0.21434 0.22021 Eigenvalues --- 0.29753 0.35516 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.53793 0.72917 RFO step: Lambda=-1.57481654D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01470. Iteration 1 RMS(Cart)= 0.02066221 RMS(Int)= 0.00020931 Iteration 2 RMS(Cart)= 0.00023298 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03975 0.00014 -0.00016 0.00178 0.00162 2.04137 R2 2.03691 0.00088 -0.00013 0.00342 0.00329 2.04020 R3 2.53760 -0.00768 0.00009 -0.01548 -0.01539 2.52221 R4 2.05131 0.00369 -0.00031 0.01163 0.01132 2.06263 R5 2.79599 -0.00838 0.00023 -0.03911 -0.03888 2.75711 R6 2.50869 0.01572 0.00183 0.01446 0.01628 2.52498 R7 2.04534 0.00613 -0.00040 0.01706 0.01665 2.06200 R8 2.03203 0.00321 -0.00024 0.00866 0.00841 2.04044 R9 2.03550 0.00228 -0.00027 0.00658 0.00631 2.04181 A1 2.02167 -0.00377 0.00068 -0.02839 -0.02770 1.99397 A2 2.14109 0.00158 -0.00041 0.01307 0.01266 2.15375 A3 2.12042 0.00219 -0.00027 0.01532 0.01504 2.13547 A4 2.08977 0.00202 0.00026 0.01187 0.01213 2.10190 A5 2.18205 -0.00008 -0.00097 0.00688 0.00591 2.18797 A6 2.01137 -0.00193 0.00070 -0.01875 -0.01805 1.99332 A7 2.17729 0.00108 -0.00108 0.01099 0.00991 2.18720 A8 2.01738 -0.00386 0.00106 -0.02748 -0.02642 1.99096 A9 2.08851 0.00278 0.00002 0.01649 0.01651 2.10503 A10 2.11545 0.00318 -0.00037 0.01994 0.01957 2.13502 A11 2.13612 0.00248 -0.00060 0.01757 0.01697 2.15309 A12 2.03162 -0.00567 0.00097 -0.03751 -0.03654 1.99508 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015719 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.069657 0.001800 NO RMS Displacement 0.020734 0.001200 NO Predicted change in Energy=-7.912401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100899 1.039864 0.000000 2 1 0 -2.726318 0.026639 0.000000 3 1 0 -4.177953 1.114367 0.000000 4 6 0 -2.310550 2.115392 0.000000 5 1 0 -2.741585 3.118173 0.000000 6 6 0 -0.851751 2.091227 0.000000 7 6 0 -0.097476 0.988324 0.000000 8 1 0 0.981594 1.026776 0.000000 9 1 0 -0.390216 3.079973 0.000000 10 1 0 -0.506928 -0.011569 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080248 0.000000 3 H 1.079628 1.813945 0.000000 4 C 1.334695 2.129730 2.118783 0.000000 5 H 2.109140 3.091571 2.465439 1.091495 0.000000 6 C 2.482747 2.788642 3.466681 1.458999 2.150835 7 C 3.003865 2.799222 4.082423 2.483541 3.395227 8 H 4.082514 3.840427 5.160290 3.467462 4.270363 9 H 3.392617 3.844505 4.267383 2.148976 2.351679 10 H 2.798963 2.219718 3.839812 2.788730 3.845644 6 7 8 9 10 6 C 0.000000 7 C 1.336160 0.000000 8 H 2.119955 1.079755 0.000000 9 H 1.091162 2.112035 2.469308 0.000000 10 H 2.130881 1.080481 1.814899 3.093745 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 1.332827 -0.860004 0.000000 2 1 0 1.878964 0.072020 0.000000 3 1 0 1.958005 -1.740202 0.000000 4 6 0 0.000000 -0.930598 0.000000 5 1 0 -0.502271 -1.899662 0.000000 6 6 0 -0.906116 0.212920 0.000000 7 6 0 -0.531330 1.495440 0.000000 8 1 0 -1.245143 2.305590 0.000000 9 1 0 -1.963377 -0.056956 0.000000 10 1 0 0.501534 1.812662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7655608 5.9039971 4.5969945 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 70.8042903528 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000645 Ang= -0.07 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=887853. 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=1.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470600962938E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 -0.000676977 -0.000051597 0.000000000 2 1 -0.001034119 -0.000577411 0.000000000 3 1 -0.000585165 -0.001407153 0.000000000 4 6 -0.004678387 0.000285662 0.000000000 5 1 -0.001329255 0.001754633 0.000000000 6 6 0.005422409 -0.001374678 0.000000000 7 6 -0.000340328 0.001620987 0.000000000 8 1 0.000375923 -0.001426415 0.000000000 9 1 0.001751135 0.001589771 0.000000000 10 1 0.001094764 -0.000413799 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005422409 RMS 0.001572430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008302832 RMS 0.001748116 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.09D-04 DEPred=-7.91D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 1.0733D+00 2.5597D-01 Trust test= 8.97D-01 RLast= 8.53D-02 DXMaxT set to 6.38D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01528 Eigenvalues --- 0.02681 0.02681 0.10219 0.16000 0.16000 Eigenvalues --- 0.16015 0.16044 0.16510 0.21795 0.22030 Eigenvalues --- 0.34051 0.37053 0.37223 0.37230 0.37230 Eigenvalues --- 0.37240 0.40758 0.59614 0.68420 RFO step: Lambda=-2.53576462D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.09404. Iteration 1 RMS(Cart)= 0.01037589 RMS(Int)= 0.00002195 Iteration 2 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.64D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04137 0.00018 -0.00015 0.00099 0.00084 2.04221 R2 2.04020 0.00049 -0.00031 0.00212 0.00182 2.04202 R3 2.52221 0.00300 0.00145 0.00058 0.00203 2.52423 R4 2.06263 0.00214 -0.00106 0.00815 0.00708 2.06971 R5 2.75711 0.00830 0.00366 0.01334 0.01699 2.77410 R6 2.52498 0.00082 -0.00153 -0.00030 -0.00183 2.52315 R7 2.06200 0.00218 -0.00157 0.00925 0.00769 2.06969 R8 2.04044 0.00032 -0.00079 0.00267 0.00187 2.04232 R9 2.04181 -0.00003 -0.00059 0.00129 0.00070 2.04251 A1 1.99397 -0.00178 0.00260 -0.01750 -0.01490 1.97907 A2 2.15375 0.00061 -0.00119 0.00692 0.00573 2.15949 A3 2.13547 0.00117 -0.00141 0.01058 0.00916 2.14463 A4 2.10190 -0.00072 -0.00114 -0.00022 -0.00136 2.10054 A5 2.18797 0.00035 -0.00056 0.00318 0.00263 2.19059 A6 1.99332 0.00037 0.00170 -0.00297 -0.00127 1.99205 A7 2.18720 0.00037 -0.00093 0.00388 0.00295 2.19015 A8 1.99096 0.00076 0.00248 -0.00198 0.00050 1.99146 A9 2.10503 -0.00113 -0.00155 -0.00189 -0.00345 2.10158 A10 2.13502 0.00116 -0.00184 0.01126 0.00942 2.14444 A11 2.15309 0.00061 -0.00160 0.00758 0.00598 2.15907 A12 1.99508 -0.00177 0.00344 -0.01884 -0.01541 1.97967 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008303 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.031188 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-1.342875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108917 1.041504 0.000000 2 1 0 -2.742822 0.024712 0.000000 3 1 0 -4.187383 1.109186 0.000000 4 6 0 -2.314949 2.115696 0.000000 5 1 0 -2.746035 3.122533 0.000000 6 6 0 -0.847161 2.091166 0.000000 7 6 0 -0.090351 0.991177 0.000000 8 1 0 0.989942 1.022509 0.000000 9 1 0 -0.383264 3.083299 0.000000 10 1 0 -0.491143 -0.012615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080690 0.000000 3 H 1.080588 1.806334 0.000000 4 C 1.335767 2.134312 2.125811 0.000000 5 H 2.112431 3.097822 2.476095 1.095242 0.000000 6 C 2.493457 2.804240 3.481575 1.467992 2.160889 7 C 3.018986 2.823058 4.098732 2.492665 3.405193 8 H 4.098903 3.863822 5.178051 3.481000 4.285747 9 H 3.405600 3.862961 4.285843 2.160478 2.363097 10 H 2.822040 2.251989 3.862724 2.802852 3.861825 6 7 8 9 10 6 C 0.000000 7 C 1.335192 0.000000 8 H 2.125318 1.080747 0.000000 9 H 1.095230 2.112527 2.476399 0.000000 10 H 2.133693 1.080849 1.806957 3.097793 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 1.334303 -0.871074 0.000000 2 1 0 1.891645 0.054809 0.000000 3 1 0 1.962746 -1.750125 0.000000 4 6 0 0.000000 -0.933607 0.000000 5 1 0 -0.508588 -1.903604 0.000000 6 6 0 -0.907718 0.220104 0.000000 7 6 0 -0.532551 1.501504 0.000000 8 1 0 -1.238930 2.319455 0.000000 9 1 0 -1.969985 -0.046577 0.000000 10 1 0 0.498913 1.824483 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7745953 5.8427885 4.5602366 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 70.6819581783 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001602 Ang= 0.18 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=887853. 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=4.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469218137334E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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 0.000700390 0.000703158 0.000000000 2 1 -0.000212730 -0.000008799 0.000000000 3 1 0.000122359 -0.000294764 0.000000000 4 6 -0.000580216 -0.000117713 0.000000000 5 1 -0.000084840 -0.000259983 0.000000000 6 6 0.000002883 0.000453295 0.000000000 7 6 -0.000195808 0.000141788 0.000000000 8 1 -0.000185641 -0.000351980 0.000000000 9 1 0.000139031 -0.000270158 0.000000000 10 1 0.000294571 0.000005157 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703158 RMS 0.000268257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683934 RMS 0.000273056 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-04 DEPred=-1.34D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 1.0733D+00 1.0153D-01 Trust test= 1.03D+00 RLast= 3.38D-02 DXMaxT set to 6.38D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01527 Eigenvalues --- 0.02681 0.02681 0.09272 0.15997 0.16000 Eigenvalues --- 0.16002 0.16032 0.16275 0.21915 0.22163 Eigenvalues --- 0.34564 0.37064 0.37213 0.37229 0.37230 Eigenvalues --- 0.37242 0.40300 0.62778 0.67829 RFO step: Lambda=-1.09357213D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.03613. Iteration 1 RMS(Cart)= 0.00399852 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.54D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 -0.00006 0.00003 -0.00015 -0.00012 2.04209 R2 2.04202 -0.00014 0.00007 -0.00035 -0.00028 2.04173 R3 2.52423 -0.00068 0.00007 -0.00137 -0.00129 2.52294 R4 2.06971 -0.00021 0.00026 -0.00044 -0.00019 2.06952 R5 2.77410 0.00006 0.00061 0.00004 0.00066 2.77476 R6 2.52315 0.00012 -0.00007 0.00006 -0.00001 2.52314 R7 2.06969 -0.00019 0.00028 -0.00035 -0.00007 2.06961 R8 2.04232 -0.00020 0.00007 -0.00047 -0.00040 2.04192 R9 2.04251 -0.00011 0.00003 -0.00025 -0.00023 2.04228 A1 1.97907 -0.00033 -0.00054 -0.00255 -0.00309 1.97598 A2 2.15949 0.00008 0.00021 0.00073 0.00093 2.16042 A3 2.14463 0.00025 0.00033 0.00183 0.00216 2.14678 A4 2.10054 0.00015 -0.00005 0.00041 0.00036 2.10090 A5 2.19059 -0.00066 0.00009 -0.00292 -0.00282 2.18777 A6 1.99205 0.00052 -0.00005 0.00251 0.00246 1.99451 A7 2.19015 -0.00058 0.00011 -0.00252 -0.00242 2.18773 A8 1.99146 0.00054 0.00002 0.00272 0.00274 1.99420 A9 2.10158 0.00004 -0.00012 -0.00020 -0.00032 2.10126 A10 2.14444 0.00029 0.00034 0.00205 0.00239 2.14683 A11 2.15907 0.00013 0.00022 0.00107 0.00129 2.16036 A12 1.97967 -0.00042 -0.00056 -0.00312 -0.00367 1.97600 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.009258 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-5.618431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105983 1.042107 0.000000 2 1 0 -2.738029 0.026052 0.000000 3 1 0 -4.184621 1.104454 0.000000 4 6 0 -2.315413 2.117952 0.000000 5 1 0 -2.748898 3.123651 0.000000 6 6 0 -0.847278 2.093358 0.000000 7 6 0 -0.093173 0.991515 0.000000 8 1 0 0.987047 1.017609 0.000000 9 1 0 -0.380642 3.084164 0.000000 10 1 0 -0.495093 -0.011697 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080629 0.000000 3 H 1.080438 1.804322 0.000000 4 C 1.335082 2.134163 2.126292 0.000000 5 H 2.111950 3.097618 2.477591 1.095144 0.000000 6 C 2.491361 2.801552 3.480774 1.468341 2.162791 7 C 3.013235 2.815561 4.093006 2.491427 3.405712 8 H 4.093103 3.854786 5.172397 3.480947 4.288671 9 H 3.405508 3.861260 4.288299 2.162615 2.368586 10 H 2.815537 2.243253 3.854660 2.801601 3.861353 6 7 8 9 10 6 C 0.000000 7 C 1.335189 0.000000 8 H 2.126495 1.080535 0.000000 9 H 1.095193 2.112301 2.478149 0.000000 10 H 2.134313 1.080729 1.804498 3.097976 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 1.333382 -0.867398 0.000000 2 1 0 1.888176 0.059943 0.000000 3 1 0 1.966828 -1.742664 0.000000 4 6 0 0.000000 -0.934764 0.000000 5 1 0 -0.505350 -1.906341 0.000000 6 6 0 -0.908887 0.218470 0.000000 7 6 0 -0.531683 1.499270 0.000000 8 1 0 -1.234665 2.319863 0.000000 9 1 0 -1.971625 -0.046170 0.000000 10 1 0 0.499765 1.821901 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7263989 5.8589233 4.5677227 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 70.6966818161 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000427 Ang= -0.05 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=887853. 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=2.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150385529E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000068758 -0.000103754 0.000000000 2 1 -0.000063080 -0.000077144 0.000000000 3 1 0.000024729 -0.000093876 0.000000000 4 6 0.000093533 0.000474499 0.000000000 5 1 0.000075416 -0.000216395 0.000000000 6 6 -0.000010419 0.000397487 0.000000000 7 6 0.000013791 -0.000005701 0.000000000 8 1 -0.000088696 -0.000087620 0.000000000 9 1 -0.000057206 -0.000263780 0.000000000 10 1 0.000080689 -0.000023715 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474499 RMS 0.000138450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284845 RMS 0.000102167 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= -6.78D-06 DEPred=-5.62D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-03 DXNew= 1.0733D+00 2.4368D-02 Trust test= 1.21D+00 RLast= 8.12D-03 DXMaxT set to 6.38D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.08414 0.14416 0.16000 Eigenvalues --- 0.16002 0.16015 0.16140 0.19346 0.22018 Eigenvalues --- 0.34291 0.37078 0.37206 0.37230 0.37234 Eigenvalues --- 0.37439 0.43624 0.66235 0.69076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.18122759D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25547 -0.25547 Iteration 1 RMS(Cart)= 0.00149323 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04209 0.00005 -0.00003 0.00019 0.00016 2.04225 R2 2.04173 -0.00003 -0.00007 -0.00004 -0.00012 2.04162 R3 2.52294 0.00028 -0.00033 0.00091 0.00058 2.52352 R4 2.06952 -0.00023 -0.00005 -0.00069 -0.00074 2.06878 R5 2.77476 -0.00006 0.00017 -0.00022 -0.00005 2.77471 R6 2.52314 0.00010 0.00000 0.00031 0.00031 2.52345 R7 2.06961 -0.00026 -0.00002 -0.00083 -0.00085 2.06877 R8 2.04192 -0.00009 -0.00010 -0.00024 -0.00034 2.04158 R9 2.04228 -0.00001 -0.00006 0.00000 -0.00006 2.04223 A1 1.97598 -0.00012 -0.00079 -0.00055 -0.00134 1.97464 A2 2.16042 0.00005 0.00024 0.00031 0.00055 2.16097 A3 2.14678 0.00007 0.00055 0.00024 0.00079 2.14757 A4 2.10090 0.00006 0.00009 0.00023 0.00032 2.10122 A5 2.18777 -0.00015 -0.00072 -0.00036 -0.00108 2.18669 A6 1.99451 0.00009 0.00063 0.00013 0.00076 1.99527 A7 2.18773 -0.00015 -0.00062 -0.00043 -0.00105 2.18668 A8 1.99420 0.00014 0.00070 0.00051 0.00121 1.99540 A9 2.10126 0.00001 -0.00008 -0.00007 -0.00015 2.10110 A10 2.14683 0.00006 0.00061 0.00011 0.00072 2.14755 A11 2.16036 0.00006 0.00033 0.00024 0.00057 2.16093 A12 1.97600 -0.00012 -0.00094 -0.00035 -0.00129 1.97471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.003745 0.001800 NO RMS Displacement 0.001494 0.001200 NO Predicted change in Energy=-8.339815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104994 1.042143 0.000000 2 1 0 -2.736473 0.026202 0.000000 3 1 0 -4.183685 1.102472 0.000000 4 6 0 -2.315403 2.119088 0.000000 5 1 0 -2.749497 3.124100 0.000000 6 6 0 -0.847295 2.094491 0.000000 7 6 0 -0.094258 0.991720 0.000000 8 1 0 0.985827 1.015893 0.000000 9 1 0 -0.379654 3.084328 0.000000 10 1 0 -0.496649 -0.011271 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080376 1.803547 0.000000 4 C 1.335389 2.134823 2.126966 0.000000 5 H 2.112089 3.097925 2.478683 1.094754 0.000000 6 C 2.490912 2.801216 3.480747 1.468315 2.162977 7 C 3.011159 2.813099 4.090927 2.490873 3.405487 8 H 4.090906 3.851624 5.170237 3.480684 4.289194 9 H 3.405584 3.860923 4.289336 2.163057 2.370177 10 H 2.813032 2.240137 3.851579 2.801124 3.860813 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126901 1.080355 0.000000 9 H 1.094744 2.111980 2.478500 0.000000 10 H 2.134757 1.080699 1.803553 3.097810 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 1.333572 -0.865561 0.000000 2 1 0 1.887352 0.062487 0.000000 3 1 0 1.969151 -1.739204 0.000000 4 6 0 0.000000 -0.935197 0.000000 5 1 0 -0.503838 -1.907120 0.000000 6 6 0 -0.909574 0.217462 0.000000 7 6 0 -0.531760 1.498253 0.000000 8 1 0 -1.233672 2.319525 0.000000 9 1 0 -1.972035 -0.046438 0.000000 10 1 0 0.499616 1.821010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996985 5.8650420 4.5701407 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 70.7005387030 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000312 Ang= -0.04 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=887853. 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=7.46D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142348198E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 0.000055854 0.000109876 0.000000000 2 1 0.000004043 -0.000000251 0.000000000 3 1 0.000016220 0.000009036 0.000000000 4 6 -0.000094226 -0.000028423 0.000000000 5 1 0.000025086 -0.000082232 0.000000000 6 6 0.000072244 -0.000005043 0.000000000 7 6 -0.000034408 0.000073778 0.000000000 8 1 -0.000002921 0.000004145 0.000000000 9 1 -0.000039526 -0.000068137 0.000000000 10 1 -0.000002367 -0.000012748 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109876 RMS 0.000041191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140702 RMS 0.000035321 Search for a local minimum. Step number 7 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 7 DE= -8.04D-07 DEPred=-8.34D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 3.39D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.08319 0.14591 0.16000 Eigenvalues --- 0.16001 0.16072 0.16156 0.19641 0.22016 Eigenvalues --- 0.32828 0.37183 0.37229 0.37231 0.37331 Eigenvalues --- 0.37542 0.42338 0.66118 0.70847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.72880873D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92455 0.10588 -0.03043 Iteration 1 RMS(Cart)= 0.00012733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 -0.00002 0.00003 0.00001 2.04226 R2 2.04162 -0.00002 0.00000 -0.00004 -0.00004 2.04157 R3 2.52352 -0.00014 -0.00008 -0.00011 -0.00020 2.52332 R4 2.06878 -0.00009 0.00005 -0.00029 -0.00024 2.06855 R5 2.77471 -0.00001 0.00002 0.00001 0.00003 2.77474 R6 2.52345 -0.00008 -0.00002 -0.00008 -0.00010 2.52335 R7 2.06877 -0.00008 0.00006 -0.00028 -0.00022 2.06855 R8 2.04158 0.00000 0.00001 -0.00003 -0.00001 2.04156 R9 2.04223 0.00001 0.00000 0.00004 0.00003 2.04226 A1 1.97464 0.00001 0.00001 0.00003 0.00004 1.97468 A2 2.16097 0.00000 -0.00001 0.00003 0.00002 2.16098 A3 2.14757 -0.00001 0.00001 -0.00006 -0.00005 2.14752 A4 2.10122 -0.00002 -0.00001 -0.00008 -0.00009 2.10113 A5 2.18669 0.00002 0.00000 0.00005 0.00004 2.18673 A6 1.99527 0.00000 0.00002 0.00003 0.00005 1.99532 A7 2.18668 0.00002 0.00001 0.00006 0.00006 2.18674 A8 1.99540 -0.00002 -0.00001 -0.00005 -0.00006 1.99535 A9 2.10110 0.00000 0.00000 -0.00001 -0.00001 2.10110 A10 2.14755 -0.00001 0.00002 -0.00004 -0.00003 2.14752 A11 2.16093 0.00001 0.00000 0.00006 0.00005 2.16098 A12 1.97471 0.00000 -0.00001 -0.00001 -0.00003 1.97468 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-4.159725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3354 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.0947 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1388 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0469 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3911 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2881 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3208 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2874 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3281 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.3844 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.0454 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8122 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.1424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104994 1.042143 0.000000 2 1 0 -2.736473 0.026202 0.000000 3 1 0 -4.183685 1.102472 0.000000 4 6 0 -2.315403 2.119088 0.000000 5 1 0 -2.749497 3.124100 0.000000 6 6 0 -0.847295 2.094491 0.000000 7 6 0 -0.094258 0.991720 0.000000 8 1 0 0.985827 1.015893 0.000000 9 1 0 -0.379654 3.084328 0.000000 10 1 0 -0.496649 -0.011271 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080376 1.803547 0.000000 4 C 1.335389 2.134823 2.126966 0.000000 5 H 2.112089 3.097925 2.478683 1.094754 0.000000 6 C 2.490912 2.801216 3.480747 1.468315 2.162977 7 C 3.011159 2.813099 4.090927 2.490873 3.405487 8 H 4.090906 3.851624 5.170237 3.480684 4.289194 9 H 3.405584 3.860923 4.289336 2.163057 2.370177 10 H 2.813032 2.240137 3.851579 2.801124 3.860813 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126901 1.080355 0.000000 9 H 1.094744 2.111980 2.478500 0.000000 10 H 2.134757 1.080699 1.803553 3.097810 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 1.333572 -0.865561 0.000000 2 1 0 1.887352 0.062487 0.000000 3 1 0 1.969151 -1.739204 0.000000 4 6 0 0.000000 -0.935197 0.000000 5 1 0 -0.503838 -1.907120 0.000000 6 6 0 -0.909574 0.217462 0.000000 7 6 0 -0.531760 1.498253 0.000000 8 1 0 -1.233672 2.319525 0.000000 9 1 0 -1.972035 -0.046438 0.000000 10 1 0 0.499616 1.821010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996985 5.8650420 4.5701407 ********************************************************************** 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 -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07396 0.16138 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37186 0.47550 0.36565 0.23634 -0.05423 2 1PX -0.15389 -0.09561 0.16609 0.34241 -0.11644 3 1PY 0.02161 -0.04960 0.01558 0.09802 0.37123 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15108 0.16818 0.23399 0.26249 0.14133 6 3 H 1S 0.12400 0.21223 0.21791 0.19471 -0.26265 7 4 C 1S 0.50454 0.32711 -0.29123 -0.30672 0.01051 8 1PX 0.04016 0.22274 0.32911 0.00661 0.05037 9 1PY 0.10450 -0.10821 -0.02304 0.21602 0.43083 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17932 0.14405 -0.20638 -0.26391 -0.26160 12 6 C 1S 0.50463 -0.32696 -0.29124 0.30672 0.01058 13 1PX 0.11096 0.05349 0.05412 -0.21171 0.43072 14 1PY 0.01483 -0.24182 0.32544 0.04382 -0.05117 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.37198 -0.47541 0.36562 -0.23634 -0.05425 17 1PX -0.01478 0.07048 0.05377 -0.17501 0.33400 18 1PY -0.15473 0.08141 0.15793 -0.31022 -0.19967 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.12406 -0.21221 0.21790 -0.19468 -0.26272 21 9 H 1S 0.17936 -0.14400 -0.20636 0.26396 -0.26157 22 10 H 1S 0.15113 -0.16814 0.23398 -0.26252 0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 1 1 C 1S -0.01536 0.04078 0.03631 -0.00190 0.00000 2 1PX -0.42404 -0.27996 -0.23952 0.10868 0.00000 3 1PY -0.18348 0.41095 -0.33002 -0.33229 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.28166 0.15361 -0.28819 -0.20862 0.00000 6 3 H 1S -0.08494 -0.33752 0.11957 0.27504 0.00000 7 4 C 1S 0.01050 0.04938 -0.08355 0.05109 0.00000 8 1PX 0.42955 0.21754 0.28318 -0.14372 0.00000 9 1PY -0.03921 0.18949 0.21767 0.42402 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55577 11 5 H 1S -0.11682 -0.16714 -0.31684 -0.23581 0.00000 12 6 C 1S 0.01048 -0.04937 0.08355 0.05112 0.00000 13 1PX 0.06170 -0.23485 -0.27765 0.37890 0.00000 14 1PY 0.42684 -0.16760 -0.22479 -0.23844 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55581 16 7 C 1S -0.01537 -0.04078 -0.03631 -0.00190 0.00000 17 1PX -0.27708 -0.33448 0.37675 -0.29783 0.00000 18 1PY -0.36966 0.36788 0.15621 0.18301 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.43717 20 8 H 1S -0.08488 0.33749 -0.11962 0.27502 0.00000 21 9 H 1S -0.11676 0.16714 0.31691 -0.23574 0.00000 22 10 H 1S -0.28166 -0.15353 0.28825 -0.20856 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01102 0.07396 0.16138 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.01005 -0.09279 2 1PX 0.00000 0.00000 0.00000 -0.08243 0.26685 3 1PY 0.00000 0.00000 0.00000 0.11496 0.18137 4 1PZ 0.56538 0.55581 0.42469 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09295 -0.24176 6 3 H 1S 0.00000 0.00000 0.00000 0.22257 0.08036 7 4 C 1S 0.00000 0.00000 0.00000 0.27637 -0.02236 8 1PX 0.00000 0.00000 0.00000 -0.34236 0.32576 9 1PY 0.00000 0.00000 0.00000 0.47423 0.23730 10 1PZ 0.42473 -0.43716 -0.56534 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05696 0.39923 12 6 C 1S 0.00000 0.00000 0.00000 -0.27640 -0.02234 13 1PX 0.00000 0.00000 0.00000 -0.38153 0.30668 14 1PY 0.00000 0.00000 0.00000 0.44331 0.26154 15 1PZ -0.42468 -0.43713 0.56537 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.01003 -0.09278 17 1PX 0.00000 0.00000 0.00000 -0.09259 0.23848 18 1PY 0.00000 0.00000 0.00000 0.10694 0.21732 19 1PZ -0.56533 0.55578 -0.42472 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.22255 0.08042 21 9 H 1S 0.00000 0.00000 0.00000 -0.05684 0.39932 22 10 H 1S 0.00000 0.00000 0.00000 0.09289 -0.24181 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21591 0.23005 0.23271 1 1 C 1S 0.13097 -0.16706 -0.11787 0.42487 -0.19095 2 1PX -0.03698 0.44139 0.34482 0.17020 -0.17315 3 1PY 0.18392 0.13547 -0.29862 0.06747 0.34262 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26024 -0.21367 0.18317 -0.39233 -0.05673 6 3 H 1S 0.06504 -0.00071 -0.33779 -0.32400 0.46074 7 4 C 1S -0.34953 0.29974 0.25577 -0.01764 -0.04006 8 1PX 0.16903 0.34616 0.22617 -0.13461 0.04358 9 1PY 0.14218 0.07459 -0.02480 -0.05699 -0.27067 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45350 -0.01807 -0.10090 -0.07533 -0.15877 12 6 C 1S 0.34864 -0.29733 0.25956 -0.01786 0.04138 13 1PX -0.17763 -0.15283 0.02923 -0.08688 0.25206 14 1PY -0.13207 -0.31722 0.22818 -0.11755 -0.10483 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13045 0.16584 -0.11976 0.42467 0.19067 17 1PX -0.16960 -0.23620 -0.20865 0.10539 -0.29144 18 1PY 0.07749 -0.39414 0.40861 0.14949 0.24857 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.06407 -0.00217 -0.33798 -0.32354 -0.45997 21 9 H 1S -0.45308 0.01706 -0.10255 -0.07528 0.15722 22 10 H 1S 0.25954 0.21536 0.18203 -0.39228 0.05559 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14670 0.36571 2 1PX -0.15240 0.07836 3 1PY -0.30080 0.16629 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18395 -0.41323 6 3 H 1S -0.24360 -0.15233 7 4 C 1S -0.30090 0.02285 8 1PX -0.08017 -0.23636 9 1PY 0.24722 -0.18631 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33449 -0.21743 12 6 C 1S -0.30087 -0.02279 13 1PX 0.22293 0.23617 14 1PY -0.13600 0.18661 15 1PZ 0.00000 0.00000 16 7 C 1S 0.14758 -0.36586 17 1PX -0.32934 -0.17998 18 1PY -0.07732 -0.03754 19 1PZ 0.00000 0.00000 20 8 H 1S -0.24560 0.15241 21 9 H 1S 0.33529 0.21740 22 10 H 1S 0.18426 0.41335 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.06296 1.03718 3 1PY 0.00280 0.00005 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55321 0.39149 0.71199 0.00000 0.84848 6 3 H 1S 0.55665 0.45167 -0.67368 0.00000 -0.00071 7 4 C 1S 0.32466 -0.51250 -0.01412 0.00000 0.00423 8 1PX 0.50569 -0.60583 -0.04165 0.00000 -0.01961 9 1PY 0.04420 -0.05648 0.12142 0.00000 -0.00250 10 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 11 5 H 1S -0.00910 0.02208 0.01241 0.00000 0.08903 12 6 C 1S -0.00325 0.00789 -0.02038 0.00000 -0.02033 13 1PX -0.01646 0.02284 -0.00474 0.00000 -0.01751 14 1PY 0.00311 -0.02058 0.01782 0.00000 0.02111 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 C 1S -0.01941 0.00151 -0.01462 0.00000 0.00204 17 1PX -0.01387 -0.01165 -0.01625 0.00000 0.00738 18 1PY 0.00487 -0.00896 -0.00562 0.00000 -0.00990 19 1PZ 0.00000 0.00000 0.00000 -0.25706 0.00000 20 8 H 1S 0.00667 0.00275 0.00470 0.00000 -0.00268 21 9 H 1S 0.03979 -0.05215 0.00085 0.00000 0.00664 22 10 H 1S 0.00204 -0.00792 0.00948 0.00000 0.03310 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01491 1.10542 8 1PX -0.00710 -0.03994 0.98962 9 1PY -0.00821 -0.05055 0.04144 1.04011 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02250 0.56169 -0.37186 -0.71571 0.00000 12 6 C 1S 0.05297 0.26362 -0.27155 0.39148 0.00000 13 1PX 0.05518 0.31759 -0.20638 0.39540 0.00000 14 1PY -0.05748 -0.35513 0.33810 -0.38177 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25706 16 7 C 1S 0.00667 -0.00325 -0.00080 -0.01673 0.00000 17 1PX 0.00521 -0.01799 0.01237 -0.00223 0.00000 18 1PY 0.00158 0.01241 -0.01808 0.02829 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 20 8 H 1S 0.00712 0.05297 -0.04307 0.06704 0.00000 21 9 H 1S -0.01326 -0.02344 0.01122 -0.02263 0.00000 22 10 H 1S -0.00268 -0.02033 0.01646 -0.02194 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02343 1.10541 13 1PX -0.01941 -0.05845 1.05613 14 1PY 0.01616 -0.02711 0.02554 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 C 1S 0.03979 0.32466 0.16059 0.48156 0.00000 17 1PX -0.01130 -0.13290 0.05990 -0.20082 0.00000 18 1PY -0.05092 -0.49517 -0.21566 -0.54431 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96614 20 8 H 1S -0.01326 -0.01490 -0.00963 -0.00500 0.00000 21 9 H 1S -0.01268 0.56169 -0.78257 -0.19521 0.00000 22 10 H 1S 0.00664 0.00424 -0.00699 -0.01848 0.00000 16 17 18 19 20 16 7 C 1S 1.12018 17 1PX 0.01737 1.13912 18 1PY 0.06058 -0.02431 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02144 20 8 H 1S 0.55665 -0.55018 0.59594 0.00000 0.85174 21 9 H 1S -0.00909 0.01720 0.01858 0.00000 -0.02249 22 10 H 1S 0.55321 0.78351 0.21519 0.00000 -0.00071 21 22 21 9 H 1S 0.86232 22 10 H 1S 0.08903 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.00000 1.03718 3 1PY 0.00000 0.00000 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98962 9 1PY 0.00000 0.00000 0.00000 1.04011 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S 0.00000 1.10541 13 1PX 0.00000 0.00000 1.05613 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12018 17 1PX 0.00000 1.13912 18 1PY 0.00000 0.00000 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02144 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.86232 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12019 2 1PX 1.03718 3 1PY 1.14493 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.10542 8 1PX 0.98962 9 1PY 1.04011 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10541 13 1PX 1.05613 14 1PY 0.97362 15 1PZ 0.97856 16 7 C 1S 1.12018 17 1PX 1.13912 18 1PY 1.04300 19 1PZ 1.02144 20 8 H 1S 0.85174 21 9 H 1S 0.86232 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323736 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848484 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113723 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.323739 0.000000 0.000000 0.000000 8 H 0.000000 0.851740 0.000000 0.000000 9 H 0.000000 0.000000 0.862324 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323736 2 H 0.151516 3 H 0.148261 4 C -0.113709 5 H 0.137676 6 C -0.113723 7 C -0.323739 8 H 0.148260 9 H 0.137676 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023959 4 C 0.023968 6 C 0.023953 7 C -0.023962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= -0.0451 Z= 0.0000 Tot= 0.0727 N-N= 7.070053870304D+01 E-N=-1.145167316080D+02 KE=-1.311490366585D+01 Symmetry A' KE=-1.164024293037D+01 Symmetry A" KE=-1.474660735479D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034420 -1.014425 2 O -0.940319 -0.917995 3 O -0.809654 -0.795586 4 O -0.676684 -0.666228 5 O -0.620588 -0.584011 6 O -0.550801 -0.482127 7 O -0.520871 -0.489631 8 O -0.456019 -0.443494 9 O -0.439395 -0.426624 10 O -0.437397 -0.402445 11 O -0.351659 -0.334886 12 V 0.011023 -0.246713 13 V 0.073955 -0.204915 14 V 0.161376 -0.165052 15 V 0.189874 -0.192074 16 V 0.213395 -0.227234 17 V 0.215567 -0.130072 18 V 0.215915 -0.165459 19 V 0.230050 -0.221630 20 V 0.232713 -0.178862 21 V 0.234016 -0.179246 22 V 0.244735 -0.191838 Total kinetic energy from orbitals=-1.311490366585D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C4H6|IA2514|19-Jan-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-3.1049944691,1.0421429562,0.|H,-2.7 3647275,0.026201936,0.|H,-4.1836849592,1.102472267,0.|C,-2.31540349,2. 1190878706,0.|H,-2.7494973289,3.1240995413,0.|C,-0.8472947023,2.094490 8533,0.|C,-0.0942577452,0.9917199467,0.|H,0.9858271827,1.0158932586,0. |H,-0.3796543374,3.0843282029,0.|H,-0.4966492406,-0.0112712824,0.||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=5.397e-009|RMSF=4.1 19e-005|Dipole=0.0004808,0.0286136,0.|PG=CS [SG(C4H6)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 15:16:24 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:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1049944691,1.0421429562,0. H,0,-2.73647275,0.026201936,0. H,0,-4.1836849592,1.102472267,0. C,0,-2.31540349,2.1190878706,0. H,0,-2.7494973289,3.1240995413,0. C,0,-0.8472947023,2.0944908533,0. C,0,-0.0942577452,0.9917199467,0. H,0,0.9858271827,1.0158932586,0. H,0,-0.3796543374,3.0843282029,0. H,0,-0.4966492406,-0.0112712824,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3354 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4683 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3354 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1388 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8143 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0469 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3911 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2881 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3208 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2874 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.3281 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 120.3844 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.0454 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8122 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.1424 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104994 1.042143 0.000000 2 1 0 -2.736473 0.026202 0.000000 3 1 0 -4.183685 1.102472 0.000000 4 6 0 -2.315403 2.119088 0.000000 5 1 0 -2.749497 3.124100 0.000000 6 6 0 -0.847295 2.094491 0.000000 7 6 0 -0.094258 0.991720 0.000000 8 1 0 0.985827 1.015893 0.000000 9 1 0 -0.379654 3.084328 0.000000 10 1 0 -0.496649 -0.011271 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080376 1.803547 0.000000 4 C 1.335389 2.134823 2.126966 0.000000 5 H 2.112089 3.097925 2.478683 1.094754 0.000000 6 C 2.490912 2.801216 3.480747 1.468315 2.162977 7 C 3.011159 2.813099 4.090927 2.490873 3.405487 8 H 4.090906 3.851624 5.170237 3.480684 4.289194 9 H 3.405584 3.860923 4.289336 2.163057 2.370177 10 H 2.813032 2.240137 3.851579 2.801124 3.860813 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126901 1.080355 0.000000 9 H 1.094744 2.111980 2.478500 0.000000 10 H 2.134757 1.080699 1.803553 3.097810 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 1.333572 -0.865561 0.000000 2 1 0 1.887352 0.062487 0.000000 3 1 0 1.969151 -1.739204 0.000000 4 6 0 0.000000 -0.935197 0.000000 5 1 0 -0.503838 -1.907120 0.000000 6 6 0 -0.909574 0.217462 0.000000 7 6 0 -0.531760 1.498253 0.000000 8 1 0 -1.233672 2.319525 0.000000 9 1 0 -1.972035 -0.046438 0.000000 10 1 0 0.499616 1.821010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996985 5.8650420 4.5701407 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.520086365071 -1.635672400369 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 3.566577854948 0.118083801022 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 3.721156633837 -3.286618437546 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 0.000000000000 -1.767266675716 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 -0.952115518568 -3.603934034689 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 -1.718846496981 0.410943226278 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 C7 Shell 7 SP 6 bf 16 - 19 -1.004881465646 2.831286940720 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 H8 Shell 8 S 6 bf 20 - 20 -2.331301440559 4.383266955198 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 H9 Shell 9 S 6 bf 21 - 21 -3.726605754648 -0.087755836604 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 0.944137810324 3.441211007150 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 70.7005387030 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\butadiene_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=887853. 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) = 0.469142348196E-01 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 1.0036 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=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.52D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.66D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.26D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 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 -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07396 0.16138 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37186 0.47550 0.36565 0.23634 -0.05423 2 1PX -0.15389 -0.09561 0.16609 0.34241 -0.11644 3 1PY 0.02161 -0.04960 0.01558 0.09802 0.37123 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15108 0.16818 0.23399 0.26249 0.14133 6 3 H 1S 0.12400 0.21223 0.21791 0.19471 -0.26265 7 4 C 1S 0.50454 0.32711 -0.29123 -0.30672 0.01051 8 1PX 0.04016 0.22274 0.32911 0.00661 0.05037 9 1PY 0.10450 -0.10821 -0.02304 0.21602 0.43083 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17932 0.14405 -0.20638 -0.26391 -0.26160 12 6 C 1S 0.50463 -0.32696 -0.29124 0.30672 0.01058 13 1PX 0.11096 0.05349 0.05412 -0.21171 0.43072 14 1PY 0.01483 -0.24182 0.32544 0.04382 -0.05117 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.37198 -0.47541 0.36562 -0.23634 -0.05425 17 1PX -0.01478 0.07048 0.05377 -0.17501 0.33400 18 1PY -0.15473 0.08141 0.15793 -0.31022 -0.19967 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.12406 -0.21221 0.21790 -0.19468 -0.26272 21 9 H 1S 0.17936 -0.14400 -0.20636 0.26396 -0.26157 22 10 H 1S 0.15113 -0.16814 0.23398 -0.26252 0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 1 1 C 1S -0.01536 0.04078 0.03631 -0.00190 0.00000 2 1PX -0.42404 -0.27996 -0.23952 0.10868 0.00000 3 1PY -0.18348 0.41095 -0.33002 -0.33229 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.28166 0.15361 -0.28819 -0.20862 0.00000 6 3 H 1S -0.08494 -0.33752 0.11957 0.27504 0.00000 7 4 C 1S 0.01050 0.04938 -0.08355 0.05109 0.00000 8 1PX 0.42955 0.21754 0.28318 -0.14372 0.00000 9 1PY -0.03921 0.18949 0.21767 0.42402 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55577 11 5 H 1S -0.11682 -0.16714 -0.31684 -0.23581 0.00000 12 6 C 1S 0.01048 -0.04937 0.08355 0.05112 0.00000 13 1PX 0.06170 -0.23485 -0.27765 0.37890 0.00000 14 1PY 0.42684 -0.16760 -0.22479 -0.23844 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55581 16 7 C 1S -0.01537 -0.04078 -0.03631 -0.00190 0.00000 17 1PX -0.27708 -0.33448 0.37675 -0.29783 0.00000 18 1PY -0.36966 0.36788 0.15621 0.18301 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.43717 20 8 H 1S -0.08488 0.33749 -0.11962 0.27502 0.00000 21 9 H 1S -0.11676 0.16714 0.31691 -0.23574 0.00000 22 10 H 1S -0.28166 -0.15353 0.28825 -0.20856 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01102 0.07396 0.16138 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.01005 -0.09279 2 1PX 0.00000 0.00000 0.00000 -0.08243 0.26685 3 1PY 0.00000 0.00000 0.00000 0.11496 0.18137 4 1PZ 0.56538 0.55581 0.42469 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09295 -0.24176 6 3 H 1S 0.00000 0.00000 0.00000 0.22257 0.08036 7 4 C 1S 0.00000 0.00000 0.00000 0.27637 -0.02236 8 1PX 0.00000 0.00000 0.00000 -0.34236 0.32576 9 1PY 0.00000 0.00000 0.00000 0.47423 0.23730 10 1PZ 0.42473 -0.43716 -0.56534 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05696 0.39923 12 6 C 1S 0.00000 0.00000 0.00000 -0.27640 -0.02234 13 1PX 0.00000 0.00000 0.00000 -0.38153 0.30668 14 1PY 0.00000 0.00000 0.00000 0.44331 0.26154 15 1PZ -0.42468 -0.43713 0.56537 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.01003 -0.09278 17 1PX 0.00000 0.00000 0.00000 -0.09259 0.23848 18 1PY 0.00000 0.00000 0.00000 0.10694 0.21732 19 1PZ -0.56533 0.55578 -0.42472 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.22255 0.08042 21 9 H 1S 0.00000 0.00000 0.00000 -0.05684 0.39932 22 10 H 1S 0.00000 0.00000 0.00000 0.09289 -0.24181 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21591 0.23005 0.23271 1 1 C 1S 0.13097 -0.16706 -0.11787 0.42487 -0.19095 2 1PX -0.03698 0.44139 0.34482 0.17020 -0.17315 3 1PY 0.18392 0.13547 -0.29862 0.06747 0.34262 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26024 -0.21367 0.18317 -0.39233 -0.05673 6 3 H 1S 0.06504 -0.00071 -0.33779 -0.32400 0.46074 7 4 C 1S -0.34953 0.29974 0.25577 -0.01764 -0.04006 8 1PX 0.16903 0.34616 0.22617 -0.13461 0.04358 9 1PY 0.14218 0.07459 -0.02480 -0.05699 -0.27067 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45350 -0.01807 -0.10090 -0.07533 -0.15877 12 6 C 1S 0.34864 -0.29733 0.25956 -0.01786 0.04138 13 1PX -0.17763 -0.15283 0.02923 -0.08688 0.25206 14 1PY -0.13207 -0.31722 0.22818 -0.11755 -0.10483 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13045 0.16584 -0.11976 0.42467 0.19067 17 1PX -0.16960 -0.23620 -0.20865 0.10539 -0.29144 18 1PY 0.07749 -0.39414 0.40861 0.14949 0.24857 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.06407 -0.00217 -0.33798 -0.32354 -0.45997 21 9 H 1S -0.45308 0.01706 -0.10255 -0.07528 0.15722 22 10 H 1S 0.25954 0.21536 0.18203 -0.39228 0.05559 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14670 0.36571 2 1PX -0.15240 0.07836 3 1PY -0.30080 0.16629 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18395 -0.41323 6 3 H 1S -0.24360 -0.15233 7 4 C 1S -0.30090 0.02285 8 1PX -0.08017 -0.23636 9 1PY 0.24722 -0.18631 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33449 -0.21743 12 6 C 1S -0.30087 -0.02279 13 1PX 0.22293 0.23617 14 1PY -0.13600 0.18661 15 1PZ 0.00000 0.00000 16 7 C 1S 0.14758 -0.36586 17 1PX -0.32934 -0.17998 18 1PY -0.07732 -0.03754 19 1PZ 0.00000 0.00000 20 8 H 1S -0.24560 0.15241 21 9 H 1S 0.33529 0.21740 22 10 H 1S 0.18426 0.41335 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.06296 1.03718 3 1PY 0.00280 0.00005 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55321 0.39149 0.71199 0.00000 0.84848 6 3 H 1S 0.55665 0.45167 -0.67368 0.00000 -0.00071 7 4 C 1S 0.32466 -0.51250 -0.01412 0.00000 0.00423 8 1PX 0.50569 -0.60583 -0.04165 0.00000 -0.01961 9 1PY 0.04420 -0.05648 0.12142 0.00000 -0.00250 10 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 11 5 H 1S -0.00910 0.02208 0.01241 0.00000 0.08903 12 6 C 1S -0.00325 0.00789 -0.02038 0.00000 -0.02033 13 1PX -0.01646 0.02284 -0.00474 0.00000 -0.01751 14 1PY 0.00311 -0.02058 0.01782 0.00000 0.02111 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 C 1S -0.01941 0.00151 -0.01462 0.00000 0.00204 17 1PX -0.01387 -0.01165 -0.01625 0.00000 0.00738 18 1PY 0.00487 -0.00896 -0.00562 0.00000 -0.00990 19 1PZ 0.00000 0.00000 0.00000 -0.25706 0.00000 20 8 H 1S 0.00667 0.00275 0.00470 0.00000 -0.00268 21 9 H 1S 0.03979 -0.05215 0.00085 0.00000 0.00664 22 10 H 1S 0.00204 -0.00792 0.00948 0.00000 0.03310 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01491 1.10542 8 1PX -0.00710 -0.03994 0.98962 9 1PY -0.00821 -0.05055 0.04144 1.04011 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02250 0.56169 -0.37186 -0.71571 0.00000 12 6 C 1S 0.05297 0.26362 -0.27155 0.39148 0.00000 13 1PX 0.05518 0.31759 -0.20638 0.39540 0.00000 14 1PY -0.05748 -0.35513 0.33810 -0.38177 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25706 16 7 C 1S 0.00667 -0.00325 -0.00080 -0.01673 0.00000 17 1PX 0.00521 -0.01799 0.01237 -0.00223 0.00000 18 1PY 0.00158 0.01241 -0.01808 0.02829 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 20 8 H 1S 0.00712 0.05297 -0.04307 0.06704 0.00000 21 9 H 1S -0.01326 -0.02344 0.01122 -0.02263 0.00000 22 10 H 1S -0.00268 -0.02033 0.01646 -0.02194 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02343 1.10541 13 1PX -0.01941 -0.05845 1.05613 14 1PY 0.01616 -0.02711 0.02554 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 C 1S 0.03979 0.32466 0.16059 0.48156 0.00000 17 1PX -0.01130 -0.13290 0.05990 -0.20082 0.00000 18 1PY -0.05092 -0.49517 -0.21566 -0.54431 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96614 20 8 H 1S -0.01326 -0.01490 -0.00963 -0.00500 0.00000 21 9 H 1S -0.01268 0.56169 -0.78257 -0.19521 0.00000 22 10 H 1S 0.00664 0.00424 -0.00699 -0.01848 0.00000 16 17 18 19 20 16 7 C 1S 1.12018 17 1PX 0.01737 1.13912 18 1PY 0.06058 -0.02431 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02144 20 8 H 1S 0.55665 -0.55018 0.59594 0.00000 0.85174 21 9 H 1S -0.00909 0.01720 0.01858 0.00000 -0.02249 22 10 H 1S 0.55321 0.78351 0.21519 0.00000 -0.00071 21 22 21 9 H 1S 0.86232 22 10 H 1S 0.08903 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.00000 1.03718 3 1PY 0.00000 0.00000 1.14493 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98962 9 1PY 0.00000 0.00000 0.00000 1.04011 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S 0.00000 1.10541 13 1PX 0.00000 0.00000 1.05613 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12018 17 1PX 0.00000 1.13912 18 1PY 0.00000 0.00000 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02144 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.86232 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12019 2 1PX 1.03718 3 1PY 1.14493 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.10542 8 1PX 0.98962 9 1PY 1.04011 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10541 13 1PX 1.05613 14 1PY 0.97362 15 1PZ 0.97856 16 7 C 1S 1.12018 17 1PX 1.13912 18 1PY 1.04300 19 1PZ 1.02144 20 8 H 1S 0.85174 21 9 H 1S 0.86232 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323736 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848484 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113723 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.323739 0.000000 0.000000 0.000000 8 H 0.000000 0.851740 0.000000 0.000000 9 H 0.000000 0.000000 0.862324 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323736 2 H 0.151516 3 H 0.148261 4 C -0.113709 5 H 0.137676 6 C -0.113723 7 C -0.323739 8 H 0.148260 9 H 0.137676 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023959 4 C 0.023968 6 C 0.023953 7 C -0.023962 APT charges: 1 1 C -0.417547 2 H 0.158479 3 H 0.198342 4 C -0.088048 5 H 0.148781 6 C -0.088063 7 C -0.417547 8 H 0.198341 9 H 0.148782 10 H 0.158478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060726 4 C 0.060733 6 C 0.060719 7 C -0.060727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= -0.0451 Z= 0.0000 Tot= 0.0727 N-N= 7.070053870304D+01 E-N=-1.145167316095D+02 KE=-1.311490366552D+01 Symmetry A' KE=-1.164024293013D+01 Symmetry A" KE=-1.474660735387D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034420 -1.014425 2 O -0.940319 -0.917995 3 O -0.809654 -0.795586 4 O -0.676684 -0.666228 5 O -0.620588 -0.584011 6 O -0.550801 -0.482127 7 O -0.520871 -0.489631 8 O -0.456019 -0.443494 9 O -0.439395 -0.426624 10 O -0.437397 -0.402445 11 O -0.351659 -0.334886 12 V 0.011023 -0.246713 13 V 0.073955 -0.204915 14 V 0.161376 -0.165052 15 V 0.189874 -0.192074 16 V 0.213395 -0.227234 17 V 0.215567 -0.130072 18 V 0.215915 -0.165459 19 V 0.230050 -0.221630 20 V 0.232713 -0.178862 21 V 0.234016 -0.179246 22 V 0.244735 -0.191838 Total kinetic energy from orbitals=-1.311490366552D+01 Exact polarizability: 44.252 -6.682 47.443 0.000 0.000 6.698 Approx polarizability: 31.806 -0.121 31.861 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.4206 -0.0209 -0.0072 -0.0015 4.7692 7.5849 Low frequencies --- 14.5538 283.5238 479.4176 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5960108 1.6209428 6.0201128 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 -- -81.4190 283.5238 479.4176 Red. masses -- 1.5048 2.5506 1.1348 Frc consts -- 0.0059 0.1208 0.1537 IR Inten -- 0.0000 0.5849 7.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 -0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.13 0.40 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 0.20 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.11 0.42 0.04 0.00 0.00 0.00 0.54 9 1 0.00 0.00 0.50 -0.09 0.07 0.00 0.00 0.00 0.22 10 1 0.00 0.00 -0.46 0.29 -0.40 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2648 680.7202 910.5827 Red. masses -- 2.3531 1.3048 1.5079 Frc consts -- 0.4336 0.3562 0.7366 IR Inten -- 0.1806 0.0000 4.4416 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 -0.11 0.00 2 1 0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 0.19 0.00 3 1 -0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 0.25 0.00 4 6 0.07 0.22 0.00 0.00 0.00 0.12 0.04 -0.07 0.00 5 1 0.13 0.16 0.00 0.00 0.00 0.12 -0.06 -0.01 0.00 6 6 -0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 0.06 0.00 7 6 0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 0.09 0.00 8 1 0.33 0.16 0.00 0.00 0.00 0.56 0.36 0.43 0.00 9 1 -0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 -0.06 0.00 10 1 0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 -0.39 0.00 7 8 9 A" A" A" Frequencies -- 937.8784 985.7773 1041.9910 Red. masses -- 1.1600 1.4435 1.3555 Frc consts -- 0.6012 0.8265 0.8671 IR Inten -- 40.5585 0.0000 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.50 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 9 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A' A" A' Frequencies -- 1043.9377 1048.9294 1132.9414 Red. masses -- 1.5816 1.3259 1.7294 Frc consts -- 1.0156 0.8595 1.3078 IR Inten -- 28.3817 157.4598 0.2437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.00 0.00 0.00 0.12 0.07 0.03 0.00 2 1 0.36 -0.18 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 3 1 -0.45 -0.23 0.00 0.00 0.00 -0.48 0.02 -0.04 0.00 4 6 -0.01 -0.10 0.00 0.00 0.00 -0.03 0.01 -0.17 0.00 5 1 0.15 -0.18 0.00 0.00 0.00 -0.05 0.46 -0.37 0.00 6 6 0.11 -0.01 0.00 0.00 0.00 -0.03 -0.16 0.05 0.00 7 6 -0.10 0.07 0.00 0.00 0.00 0.12 0.04 0.06 0.00 8 1 0.33 0.38 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 9 1 0.14 -0.19 0.00 0.00 0.00 -0.05 -0.26 0.53 0.00 10 1 0.09 -0.40 0.00 0.00 0.00 -0.51 -0.07 0.34 0.00 13 14 15 A' A' A' Frequencies -- 1268.7253 1299.5994 1330.9257 Red. masses -- 1.1186 1.2640 1.1004 Frc consts -- 1.0609 1.2578 1.1484 IR Inten -- 0.5120 0.0128 10.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.02 -0.05 0.00 -0.05 -0.01 0.00 2 1 0.24 -0.09 0.00 -0.31 0.14 0.00 0.38 -0.27 0.00 3 1 0.08 0.06 0.00 -0.09 -0.07 0.00 0.38 0.30 0.00 4 6 0.01 -0.04 0.00 -0.01 0.09 0.00 -0.04 0.01 0.00 5 1 -0.58 0.28 0.00 0.55 -0.22 0.00 0.17 -0.11 0.00 6 6 0.04 -0.02 0.00 0.09 -0.04 0.00 0.00 0.04 0.00 7 6 -0.05 -0.03 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 8 1 -0.08 -0.07 0.00 -0.09 -0.07 0.00 -0.39 -0.30 0.00 9 1 -0.14 0.63 0.00 -0.09 0.59 0.00 0.06 -0.19 0.00 10 1 0.03 -0.25 0.00 0.07 -0.34 0.00 0.17 -0.43 0.00 16 17 18 A' A' A' Frequencies -- 1351.6123 1774.3601 1777.9216 Red. masses -- 1.2912 9.0341 8.1734 Frc consts -- 1.3898 16.7579 15.2223 IR Inten -- 31.9701 0.2049 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.39 -0.01 0.00 0.37 0.02 0.00 2 1 -0.34 0.26 0.00 -0.08 -0.21 0.00 0.07 0.20 0.00 3 1 -0.41 -0.34 0.00 -0.13 0.15 0.00 0.08 -0.19 0.00 4 6 0.05 -0.07 0.00 0.47 -0.10 0.00 -0.42 -0.02 0.00 5 1 -0.13 0.04 0.00 0.19 0.12 0.00 0.14 -0.25 0.00 6 6 -0.06 0.07 0.00 0.01 0.46 0.00 0.12 0.42 0.00 7 6 0.04 0.06 0.00 -0.10 -0.36 0.00 -0.11 -0.37 0.00 8 1 -0.42 -0.32 0.00 0.11 -0.15 0.00 0.17 -0.13 0.00 9 1 0.01 -0.14 0.00 0.15 0.17 0.00 0.22 -0.19 0.00 10 1 0.17 -0.39 0.00 -0.21 -0.02 0.00 -0.22 -0.02 0.00 19 20 21 A' A' A' Frequencies -- 2719.5973 2722.2664 2744.4470 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7042 4.7359 4.8030 IR Inten -- 31.0434 1.0425 48.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 0.25 0.36 0.00 -0.26 -0.37 0.00 0.15 0.21 0.00 3 1 -0.25 0.30 0.00 0.27 -0.33 0.00 -0.19 0.23 0.00 4 6 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.00 5 1 -0.19 -0.36 0.00 0.14 0.28 0.00 0.28 0.52 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 7 6 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 8 1 -0.23 0.31 0.00 -0.26 0.35 0.00 -0.18 0.24 0.00 9 1 0.38 0.10 0.00 0.31 0.08 0.00 -0.56 -0.15 0.00 10 1 -0.40 -0.15 0.00 -0.43 -0.17 0.00 -0.23 -0.09 0.00 22 23 24 A' A' A' Frequencies -- 2753.8747 2782.6945 2789.2543 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8485 4.8141 4.8330 IR Inten -- 134.5166 141.9115 73.8944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 0.12 0.17 0.00 0.25 0.42 0.00 -0.25 -0.42 0.00 3 1 -0.14 0.18 0.00 0.30 -0.41 0.00 -0.30 0.41 0.00 4 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.29 0.56 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.01 0.00 0.01 0.04 0.00 0.01 0.04 0.00 8 1 0.14 -0.18 0.00 0.33 -0.38 0.00 0.33 -0.39 0.00 9 1 0.61 0.16 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 10 1 0.19 0.08 0.00 -0.47 -0.15 0.00 -0.47 -0.15 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18684 307.71156 394.89839 X -0.61948 0.78501 0.00000 Y 0.78501 0.61948 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99343 0.28148 0.21933 Rotational constants (GHZ): 20.69970 5.86504 4.57014 1 imaginary frequencies ignored. Zero-point vibrational energy 205878.8 (Joules/Mol) 49.20621 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.93 689.77 804.66 979.40 1310.12 (Kelvin) 1349.40 1418.31 1499.19 1501.99 1509.17 1630.05 1825.41 1869.83 1914.90 1944.67 2552.91 2558.03 3912.89 3916.73 3948.64 3962.21 4003.67 4013.11 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125329 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130390 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.189 3.832 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868416D-24 -24.061272 -55.403126 Total V=0 0.101645D+13 12.007085 27.647335 Vib (Bot) 0.150914D-35 -35.821270 -82.481523 Vib (Bot) 1 0.676849D+00 -0.169508 -0.390308 Vib (Bot) 2 0.349028D+00 -0.457140 -1.052603 Vib (Bot) 3 0.278104D+00 -0.555793 -1.279760 Vib (V=0) 0.176639D+01 0.247087 0.568938 Vib (V=0) 1 0.134150D+01 0.127591 0.293789 Vib (V=0) 2 0.110977D+01 0.045233 0.104154 Vib (V=0) 3 0.107214D+01 0.030251 0.069655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368457D+05 4.566386 10.514493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055854 0.000109876 0.000000000 2 1 0.000004044 -0.000000251 0.000000000 3 1 0.000016219 0.000009036 0.000000000 4 6 -0.000094226 -0.000028424 0.000000000 5 1 0.000025087 -0.000082232 0.000000000 6 6 0.000072244 -0.000005043 0.000000000 7 6 -0.000034408 0.000073778 0.000000000 8 1 -0.000002921 0.000004145 0.000000000 9 1 -0.000039526 -0.000068137 0.000000000 10 1 -0.000002367 -0.000012747 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109876 RMS 0.000041191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140702 RMS 0.000035321 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08611 0.10520 Eigenvalues --- 0.10525 0.11165 0.11551 0.13746 0.16954 Eigenvalues --- 0.26848 0.26926 0.27679 0.27885 0.28076 Eigenvalues --- 0.28148 0.43043 0.77039 0.78331 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 -0.51729 -0.49950 -0.49949 -0.48169 -0.02239 D12 D3 D11 D9 D4 1 -0.02239 -0.01128 -0.01127 0.00753 0.00752 Angle between quadratic step and forces= 31.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016431 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.43D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00002 0.00002 2.04228 R2 2.04162 -0.00002 0.00000 -0.00003 -0.00003 2.04158 R3 2.52352 -0.00014 0.00000 -0.00018 -0.00018 2.52334 R4 2.06878 -0.00009 0.00000 -0.00029 -0.00029 2.06849 R5 2.77471 -0.00001 0.00000 0.00005 0.00005 2.77476 R6 2.52345 -0.00008 0.00000 -0.00011 -0.00011 2.52334 R7 2.06877 -0.00008 0.00000 -0.00027 -0.00027 2.06849 R8 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R9 2.04223 0.00001 0.00000 0.00005 0.00005 2.04228 A1 1.97464 0.00001 0.00000 0.00004 0.00004 1.97469 A2 2.16097 0.00000 0.00000 0.00003 0.00003 2.16099 A3 2.14757 -0.00001 0.00000 -0.00007 -0.00007 2.14751 A4 2.10122 -0.00002 0.00000 -0.00006 -0.00006 2.10116 A5 2.18669 0.00002 0.00000 0.00007 0.00007 2.18676 A6 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A7 2.18668 0.00002 0.00000 0.00008 0.00008 2.18676 A8 1.99540 -0.00002 0.00000 -0.00013 -0.00013 1.99527 A9 2.10110 0.00000 0.00000 0.00005 0.00005 2.10116 A10 2.14755 -0.00001 0.00000 -0.00004 -0.00004 2.14751 A11 2.16093 0.00001 0.00000 0.00006 0.00006 2.16099 A12 1.97471 0.00000 0.00000 -0.00002 -0.00002 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-4.394763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3354 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.0947 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1388 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0469 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3911 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2881 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3208 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2874 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3281 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.3844 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.0454 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8122 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.1424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H6|IA2514|19-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.1049944691,1.0421429562,0.|H,-2.73647275,0.02 6201936,0.|H,-4.1836849592,1.102472267,0.|C,-2.31540349,2.1190878706,0 .|H,-2.7494973289,3.1240995413,0.|C,-0.8472947023,2.0944908533,0.|C,-0 .0942577452,0.9917199467,0.|H,0.9858271827,1.0158932586,0.|H,-0.379654 3374,3.0843282029,0.|H,-0.4966492406,-0.0112712824,0.||Version=EM64W-G 09RevD.01|State=1-A'|HF=0.0469142|RMSD=3.243e-010|RMSF=4.119e-005|Zero Point=0.0784151|Thermal=0.0825314|Dipole=0.0004808,0.0286136,0.|Dipole Deriv=-0.4993438,0.0122808,0.,-0.0560362,-0.3513723,0.,0.,0.,-0.401924 8,0.0671286,-0.0331078,0.,0.0851456,0.215405,0.,0.,0.,0.1929044,0.3077 197,0.037358,0.,-0.0320099,0.1140849,0.,0.,0.,0.1732212,0.0444775,-0.0 524311,0.,-0.0806425,-0.1880685,0.,0.,0.,-0.1205528,0.0764031,-0.07736 67,0.,-0.0197559,0.2135773,0.,0.,0.,0.1563638,0.0486384,0.0444715,0.,0 .0726916,-0.1922523,0.,0.,0.,-0.1205756,-0.4977237,-0.0073784,0.,0.060 9393,-0.3529887,0.,0.,0.,-0.4019276,0.3073192,-0.0438278,0.,0.0255315, 0.1144812,0.,0.,0.,0.1732229,0.0798244,0.0818707,0.,0.024251,0.2101528 ,0.,0.,0.,0.1563687,0.0655572,0.0381335,0.,-0.0801175,0.2169707,0.,0., 0.,0.1929071|Polar=52.7130987,-0.2286599,38.9818166,0.,0.,6.6980994|Hy perPolar=-0.0760915,-1.7211473,0.2804704,13.235549,0.,0.,0.,-0.0070653 ,-0.4431541,0.|PG=CS [SG(C4H6)]|NImag=1||0.57894000,0.20956660,0.70575 678,0.,0.,0.12952492,-0.05838120,0.06315996,0.,0.06671571,0.06124236,- 0.20164086,0.,-0.06549774,0.25069374,0.,0.,-0.04332500,0.,0.,0.0223097 9,-0.22459954,0.01159990,0.,-0.01363524,0.00819038,0.,0.27207062,0.014 76871,-0.03563518,0.,0.02140692,-0.00475853,0.,-0.00452256,0.04548293, 0.,0.,-0.04147135,0.,0.,0.00863084,0.,0.,0.02212990,-0.24794111,-0.244 20427,0.,0.00721427,-0.00126880,0.,-0.03328862,-0.02935852,0.,0.672275 41,-0.25604510,-0.42400834,0.,-0.01726211,-0.04179813,0.,-0.01280329,- 0.00308218,0.,0.19853534,0.72471229,0.,0.,-0.05753791,0.,0.,0.00691596 ,0.,0.,0.00609603,0.,0.,0.13822569,0.00633606,-0.01514859,0.,-0.001053 82,-0.00125094,0.,0.00049832,-0.00098301,0.,-0.06198873,0.06684632,0., 0.08884302,-0.00090928,-0.04457804,0.,-0.00133401,-0.00211614,0.,-0.00 079279,-0.00009597,0.,0.06655838,-0.18694464,0.,-0.07636362,0.23800244 ,0.,0.,0.00658461,0.,0.,0.00925308,0.,0.,-0.00367147,0.,0.,-0.04382557 ,0.,0.,0.02316938,-0.04744669,-0.02902300,0.,0.00020018,-0.00089591,0. ,-0.00107730,-0.00108443,0.,-0.26017769,0.01678112,0.,-0.02848927,0.01 347907,0.,0.65908249,-0.02611754,0.00290507,0.,-0.00045882,-0.00038870 ,0.,-0.00152363,-0.00204041,0.,-0.01018465,-0.06335132,0.,0.02654680,- 0.00528617,0.,-0.19639561,0.73803619,0.,0.,0.00521444,0.,0.,-0.0045484 2,0.,0.,0.00933328,0.,0.,-0.06773873,0.,0.,0.00786575,0.,0.,0.13820647 ,-0.00332652,0.00288335,0.,-0.00108263,-0.00010701,0.,0.00049171,0.000 22421,0.,-0.04554701,0.02774329,0.,-0.00303720,-0.00035552,0.,-0.23141 321,0.24965726,0.,0.56509055,-0.00286310,-0.00271499,0.,-0.00037609,-0 .00045201,0.,-0.00028192,0.00013361,0.,0.03064999,0.00100151,0.,-0.000 38922,0.00028070,0.,0.23781695,-0.44065032,0.,-0.20490773,0.71974854,0 .,0.,0.00081129,0.,0.,-0.00003678,0.,0.,-0.00034561,0.,0.,0.00521576,0 .,0.,0.00058157,0.,0.,-0.05752417,0.,0.,0.12950360,0.00049323,0.000269 83,0.,0.00014931,-0.00030269,0.,-0.00028217,0.00006946,0.,-0.00099113, 0.00148854,0.,-0.00031584,0.00011437,0.,-0.03184764,0.01377059,0.,-0.2 2528128,-0.00524681,0.,0.27213487,-0.00023624,0.00013206,0.,0.00013400 ,-0.00006066,0.,-0.00005958,0.00001240,0.,0.00104956,-0.00212657,0.,0. 00039193,0.00003301,0.,0.03032544,-0.00452862,0.,-0.00841398,-0.034961 78,0.,-0.00307518,0.04543210,0.,0.,-0.00034555,0.,0.,0.00040626,0.,0., -0.00065699,0.,0.,0.00933324,0.,0.,-0.00045134,0.,0.,0.00609800,0.,0., -0.04146891,0.,0.,0.02212562,-0.00300832,0.00049971,0.,0.00008743,0.00 012195,0.,-0.00033244,-0.00037978,0.,-0.02980012,-0.02572208,0.,-0.000 87663,-0.00042210,0.,-0.06661209,-0.07089400,0.,0.00681809,0.01342299, 0.,0.00055707,0.00096165,0.,0.09413522,0.00046611,0.00025193,0.,-0.000 03119,-0.00008253,0.,-0.00010205,0.00004967,0.,-0.01265199,-0.00396863 ,0.,0.00047776,0.00078399,0.,-0.07061043,-0.18232512,0.,-0.00081423,-0 .04506998,0.,0.00077116,-0.00015514,0.,0.08119917,0.23271765,0.,0.,0.0 0058169,0.,0.,0.00020714,0.,0.,-0.00045122,0.,0.,0.00786364,0.,0.,0.00 028673,0.,0.,-0.04382472,0.,0.,0.00658757,0.,0.,-0.00367133,0.,0.,0.02 316726,-0.00106599,0.00039674,0.,-0.00021393,-0.00023162,0.,0.00015472 ,-0.00014120,0.,0.00024449,0.00043808,0.,0.00008420,0.00002559,0.,0.00 778122,0.01559938,0.,-0.06271255,-0.06782527,0.,-0.01461634,-0.0210774 1,0.,-0.00096827,0.00129569,0.,0.07131254,0.00012779,-0.00046890,0.,0. 00025896,0.00060386,0.,0.00029549,-0.00006606,0.,0.00087502,-0.0004339 2,0.,-0.00012755,-0.00007925,0.,-0.00039306,-0.04237028,0.,-0.06590975 ,-0.19731569,0.,-0.00785925,-0.00377664,0.,0.00121247,-0.00220189,0.,0 .07151996,0.24610889,0.,0.,-0.00003684,0.,0.,0.00018716,0.,0.,0.000406 24,0.,0.,-0.00454802,0.,0.,0.00020719,0.,0.,0.00691820,0.,0.,-0.043324 04,0.,0.,0.00863063,0.,0.,0.00925319,0.,0.,0.02230634||-0.00005585,-0. 00010988,0.,-0.00000404,0.00000025,0.,-0.00001622,-0.00000904,0.,0.000 09423,0.00002842,0.,-0.00002509,0.00008223,0.,-0.00007224,0.00000504,0 .,0.00003441,-0.00007378,0.,0.00000292,-0.00000415,0.,0.00003953,0.000 06814,0.,0.00000237,0.00001275,0.|||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 15:16:27 2017.