Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12300. 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. 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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 23-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.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; -------------- butadiene2_PM6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50603 -0.51059 -0.03199 C 0.73423 0.57909 0.05199 C -0.73423 0.57909 -0.05199 C -1.50603 -0.51059 0.03199 H 2.58561 -0.46766 0.04399 H 1.18439 1.57701 0.19994 H -1.18439 1.57701 -0.19994 H -2.58561 -0.46766 -0.04399 H 1.12067 -1.5203 -0.18395 H -1.12067 -1.5203 0.18395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 estimate D2E/DX2 ! ! R2 R(1,5) 1.0831 estimate D2E/DX2 ! ! R3 R(1,9) 1.0914 estimate D2E/DX2 ! ! R4 R(2,3) 1.4721 estimate D2E/DX2 ! ! R5 R(2,6) 1.1047 estimate D2E/DX2 ! ! R6 R(3,4) 1.338 estimate D2E/DX2 ! ! R7 R(3,7) 1.1047 estimate D2E/DX2 ! ! R8 R(4,8) 1.0831 estimate D2E/DX2 ! ! R9 R(4,10) 1.0914 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.567 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.9555 estimate D2E/DX2 ! ! A3 A(5,1,9) 113.4774 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8181 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.601 estimate D2E/DX2 ! ! A6 A(3,2,6) 114.578 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.8181 estimate D2E/DX2 ! ! A8 A(2,3,7) 114.578 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.601 estimate D2E/DX2 ! ! A10 A(3,4,8) 122.567 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.9555 estimate D2E/DX2 ! ! A12 A(8,4,10) 113.4774 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.6322 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.28 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.2365 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -179.5887 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 14.4637 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -166.1494 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -166.1494 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 13.2375 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 179.6322 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -0.2365 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.28 estimate D2E/DX2 ! ! D12 D(7,3,4,10) -179.5887 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506029 -0.510594 -0.031989 2 6 0 0.734234 0.579087 0.051986 3 6 0 -0.734234 0.579087 -0.051986 4 6 0 -1.506029 -0.510594 0.031989 5 1 0 2.585613 -0.467662 0.043989 6 1 0 1.184393 1.577011 0.199943 7 1 0 -1.184393 1.577011 -0.199943 8 1 0 -2.585613 -0.467662 -0.043989 9 1 0 1.120667 -1.520304 -0.183945 10 1 0 -1.120667 -1.520304 0.183945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337955 0.000000 3 C 2.491301 1.472144 0.000000 4 C 3.012737 2.491301 1.337955 0.000000 5 H 1.083105 2.126817 3.482281 4.091885 0.000000 6 H 2.124932 1.104711 2.177257 3.409498 2.483632 7 H 3.409498 2.177257 1.104711 2.124932 4.295711 8 H 4.091885 3.482281 2.126817 1.083105 5.171974 9 H 1.091379 2.147658 2.804552 2.822353 1.818262 10 H 2.822353 2.804552 2.147658 1.091379 3.855406 6 7 8 9 10 6 H 0.000000 7 H 2.402302 0.000000 8 H 4.295711 2.483632 0.000000 9 H 3.121665 3.860948 3.855406 0.000000 10 H 3.860948 3.121665 1.818262 2.271326 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131100 1.500653 -0.510594 2 6 0 0.131100 0.724303 0.579087 3 6 0 -0.131100 -0.724303 0.579087 4 6 0 -0.131100 -1.500653 -0.510594 5 1 0 0.323407 2.565685 -0.467662 6 1 0 0.326881 1.155817 1.577011 7 1 0 -0.326881 -1.155817 1.577011 8 1 0 -0.323407 -2.565685 -0.467662 9 1 0 -0.061647 1.133988 -1.520304 10 1 0 0.061647 -1.133988 -1.520304 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5043317 5.8459219 4.5688883 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.247743947980 2.835823121450 -0.964883203040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.247743947980 1.368734238001 1.094315459169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.247743947980 -1.368734238001 1.094315459169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.247743947980 -2.835823121450 -0.964883203040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.611151432165 4.848441163370 -0.883753480703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.617716408978 2.184177234227 2.980118520603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.617716408978 -2.184177234227 2.980118520603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.611151432165 -4.848441163370 -0.883753480703 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 -0.116496364350 2.142927694457 -2.872958576676 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 0.116496364350 -2.142927694457 -2.872958576676 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5698644169 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.29D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471179183223E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.02950 -0.93619 -0.80452 -0.67387 -0.61798 Alpha occ. eigenvalues -- -0.54819 -0.52103 -0.45783 -0.43788 -0.43196 Alpha occ. eigenvalues -- -0.35130 Alpha virt. eigenvalues -- 0.01240 0.07290 0.16136 0.18942 0.21037 Alpha virt. eigenvalues -- 0.21542 0.21555 0.22836 0.23253 0.23303 Alpha virt. eigenvalues -- 0.24228 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02950 -0.93619 -0.80452 -0.67387 -0.61798 1 1 C 1S 0.37242 0.47568 0.36653 -0.23727 0.05100 2 1PX -0.00498 0.00752 0.00407 0.02393 0.06978 3 1PY -0.11246 -0.02077 0.09379 -0.13798 0.35659 4 1PZ 0.10859 0.10687 -0.13832 0.32551 0.14002 5 2 C 1S 0.50496 0.32746 -0.29218 0.30738 -0.00692 6 1PX -0.01966 0.02007 0.02100 0.05901 0.07065 7 1PY -0.05520 0.22210 0.22319 0.15778 0.29929 8 1PZ -0.09761 -0.10838 -0.24215 0.13832 0.30489 9 3 C 1S 0.50496 -0.32746 -0.29218 -0.30738 -0.00692 10 1PX 0.01966 0.02007 -0.02100 0.05901 -0.07065 11 1PY 0.05520 0.22210 -0.22319 0.15778 -0.29929 12 1PZ -0.09761 0.10838 -0.24215 -0.13832 0.30489 13 4 C 1S 0.37242 -0.47568 0.36653 0.23727 0.05100 14 1PX 0.00498 0.00752 -0.00407 0.02393 -0.06978 15 1PY 0.11246 -0.02077 -0.09379 -0.13798 -0.35659 16 1PZ 0.10859 -0.10687 -0.13832 -0.32551 0.14002 17 5 H 1S 0.12435 0.21274 0.21988 -0.19335 0.26139 18 6 H 1S 0.17675 0.14256 -0.20406 0.26477 0.26267 19 7 H 1S 0.17675 -0.14256 -0.20406 -0.26477 0.26267 20 8 H 1S 0.12435 -0.21274 0.21988 0.19335 0.26139 21 9 H 1S 0.14895 0.16592 0.23122 -0.26202 -0.14447 22 10 H 1S 0.14895 -0.16592 0.23122 0.26202 -0.14447 6 7 8 9 10 O O O O O Eigenvalues -- -0.54819 -0.52103 -0.45783 -0.43788 -0.43196 1 1 C 1S -0.01823 -0.03902 0.02744 0.00349 0.02412 2 1PX 0.04181 0.12506 -0.02410 -0.07388 0.42522 3 1PY -0.12653 0.47737 0.13585 -0.32040 -0.09444 4 1PZ 0.44201 0.01826 0.39127 -0.11715 0.03439 5 2 C 1S 0.00898 -0.04943 -0.08250 -0.04945 -0.01924 6 1PX 0.03173 0.09871 -0.17559 0.08341 0.50639 7 1PY 0.29309 -0.00336 0.03495 0.41496 -0.09272 8 1PZ -0.31409 0.28306 -0.31518 0.14701 -0.17446 9 3 C 1S 0.00898 0.04943 0.08250 -0.04945 0.01924 10 1PX -0.03173 0.09871 -0.17559 -0.08341 0.50639 11 1PY -0.29309 -0.00336 0.03495 -0.41496 -0.09272 12 1PZ -0.31409 -0.28306 0.31518 0.14701 0.17446 13 4 C 1S -0.01823 0.03902 -0.02744 0.00349 -0.02412 14 1PX -0.04181 0.12506 -0.02410 0.07388 0.42522 15 1PY 0.12653 0.47737 0.13585 0.32040 -0.09444 16 1PZ 0.44201 -0.01826 -0.39127 -0.11715 -0.03439 17 5 H 1S -0.08623 0.33495 0.12808 -0.27421 0.00073 18 6 H 1S -0.11831 0.16965 -0.29776 0.23693 -0.10103 19 7 H 1S -0.11831 -0.16965 0.29776 0.23693 0.10103 20 8 H 1S -0.08623 -0.33495 -0.12808 -0.27421 -0.00073 21 9 H 1S -0.28189 -0.14604 -0.28957 0.20885 -0.04964 22 10 H 1S -0.28189 0.14604 0.28957 0.20885 0.04964 11 12 13 14 15 O V V V V Eigenvalues -- -0.35130 0.01240 0.07290 0.16136 0.18942 1 1 C 1S -0.00799 -0.00751 -0.01203 0.00764 -0.07626 2 1PX 0.55177 0.54084 -0.41709 0.02604 -0.02588 3 1PY -0.08646 -0.08866 0.08225 0.13942 0.01365 4 1PZ -0.07769 -0.07986 0.03799 0.00649 -0.31177 5 2 C 1S 0.00255 0.00213 0.00334 -0.27562 -0.03974 6 1PX 0.41878 -0.42915 0.55031 0.10387 -0.07008 7 1PY -0.07097 0.07702 -0.09364 0.57591 0.01222 8 1PZ -0.03432 0.05295 -0.07452 0.02021 -0.39085 9 3 C 1S 0.00255 -0.00213 0.00334 0.27562 -0.03974 10 1PX -0.41878 -0.42915 -0.55031 0.10387 0.07008 11 1PY 0.07097 0.07702 0.09364 0.57591 -0.01222 12 1PZ -0.03432 -0.05295 -0.07452 -0.02021 -0.39085 13 4 C 1S -0.00799 0.00751 -0.01203 -0.00764 -0.07626 14 1PX -0.55177 0.54084 0.41709 0.02604 0.02588 15 1PY 0.08646 -0.08866 -0.08225 0.13942 -0.01365 16 1PZ -0.07769 0.07986 0.03799 -0.00649 -0.31177 17 5 H 1S 0.00419 0.00194 0.00347 -0.22109 0.08023 18 6 H 1S 0.01874 0.01691 0.02239 -0.05530 0.40899 19 7 H 1S 0.01874 -0.01691 0.02239 0.05530 0.40899 20 8 H 1S 0.00419 -0.00194 0.00347 0.22109 0.08023 21 9 H 1S 0.00187 -0.00048 -0.00117 0.09488 -0.25104 22 10 H 1S 0.00187 0.00048 -0.00117 -0.09488 -0.25104 16 17 18 19 20 V V V V V Eigenvalues -- 0.21037 0.21542 0.21555 0.22836 0.23253 1 1 C 1S 0.13961 -0.13608 0.15030 -0.39955 -0.18404 2 1PX -0.04113 0.06756 0.03066 0.01985 -0.07476 3 1PY -0.15553 0.43928 -0.16859 -0.04734 -0.37319 4 1PZ -0.07439 -0.10342 0.43319 0.20869 -0.08168 5 2 C 1S -0.35196 0.26312 -0.29402 -0.02731 -0.04692 6 1PX -0.02060 -0.00125 0.00014 -0.02634 0.05499 7 1PY -0.01268 0.16885 -0.15272 0.00694 0.23406 8 1PZ -0.21719 -0.17912 0.31094 -0.15172 0.12655 9 3 C 1S 0.35196 0.26312 0.29402 -0.02731 0.04692 10 1PX -0.02060 0.00125 0.00014 0.02634 0.05499 11 1PY -0.01268 -0.16885 -0.15272 -0.00694 0.23406 12 1PZ 0.21719 -0.17912 -0.31094 -0.15172 -0.12655 13 4 C 1S -0.13961 -0.13608 -0.15030 -0.39955 0.18404 14 1PX -0.04113 -0.06756 0.03066 -0.01985 -0.07476 15 1PY -0.15553 -0.43928 -0.16859 0.04734 -0.37319 16 1PZ 0.07439 -0.10342 -0.43319 0.20869 0.08168 17 5 H 1S 0.05148 -0.32036 0.00775 0.29906 0.45998 18 6 H 1S 0.45717 -0.09237 0.01617 0.12536 -0.14874 19 7 H 1S -0.45717 -0.09237 -0.01617 0.12536 0.14874 20 8 H 1S -0.05148 -0.32036 -0.00775 0.29906 -0.45998 21 9 H 1S -0.25653 0.17962 0.23154 0.40561 -0.06975 22 10 H 1S 0.25653 0.17962 -0.23154 0.40561 0.06975 21 22 V V Eigenvalues -- 0.23303 0.24228 1 1 C 1S 0.19957 -0.37216 2 1PX 0.06198 0.03057 3 1PY 0.15198 0.07804 4 1PZ 0.28539 0.14742 5 2 C 1S -0.29240 -0.01285 6 1PX -0.04892 -0.02652 7 1PY -0.23865 0.00829 8 1PZ -0.06337 -0.31007 9 3 C 1S -0.29240 0.01285 10 1PX 0.04892 -0.02652 11 1PY 0.23865 0.00829 12 1PZ -0.06337 0.31007 13 4 C 1S 0.19957 0.37216 14 1PX -0.06198 0.03057 15 1PY -0.15198 0.07804 16 1PZ 0.28539 -0.14742 17 5 H 1S -0.29446 0.15995 18 6 H 1S 0.30923 0.21724 19 7 H 1S 0.30923 -0.21724 20 8 H 1S -0.29446 -0.15995 21 9 H 1S 0.14350 0.40359 22 10 H 1S 0.14350 -0.40359 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12297 2 1PX 0.00077 1.02846 3 1PY 0.03649 0.01861 1.09895 4 1PZ -0.05301 0.01800 0.04912 1.07530 5 2 C 1S 0.32458 -0.00261 -0.30874 0.41011 1.10853 6 1PX -0.00113 0.92963 -0.14138 -0.10313 0.01051 7 1PY 0.28050 -0.14148 -0.08904 0.35403 0.01414 8 1PZ -0.42264 -0.10169 0.36909 -0.35702 0.06314 9 3 C 1S -0.00356 0.00762 0.02006 0.00527 0.26319 10 1PX -0.00251 0.00423 0.00891 -0.00942 0.08779 11 1PY -0.01224 0.00050 0.03111 -0.01194 0.46704 12 1PZ 0.01045 0.01308 0.00130 0.00582 -0.02644 13 4 C 1S -0.01874 -0.00970 0.01376 0.00916 -0.00356 14 1PX 0.00970 -0.23782 0.03261 0.04626 -0.00762 15 1PY -0.01376 0.03261 -0.00003 -0.00315 -0.02006 16 1PZ 0.00916 -0.04626 0.00315 -0.01265 0.00527 17 5 H 1S 0.55670 0.14713 0.79549 0.05886 -0.01473 18 6 H 1S -0.00994 -0.00530 0.00533 -0.02554 0.56104 19 7 H 1S 0.03900 0.02334 -0.03698 0.03631 -0.02373 20 8 H 1S 0.00657 0.00279 -0.00247 -0.00536 0.05288 21 9 H 1S 0.55272 -0.14696 -0.29930 -0.74095 0.00332 22 10 H 1S 0.00211 0.00269 -0.01267 -0.00002 -0.02010 6 7 8 9 10 6 1PX 0.98011 7 1PY 0.00290 0.97924 8 1PZ 0.01445 0.03187 1.04669 9 3 C 1S -0.08779 -0.46704 -0.02644 1.10853 10 1PX 0.22346 -0.16152 -0.01074 -0.01051 0.98011 11 1PY -0.16152 -0.64303 -0.02402 -0.01414 0.00290 12 1PZ 0.01074 0.02402 0.08359 0.06314 -0.01445 13 4 C 1S 0.00251 0.01224 0.01045 0.32458 0.00113 14 1PX 0.00423 0.00050 -0.01308 0.00261 0.92963 15 1PY 0.00891 0.03111 -0.00130 0.30874 -0.14138 16 1PZ 0.00942 0.01194 0.00582 0.41011 0.10313 17 5 H 1S 0.00118 0.00222 0.01092 0.05288 0.01403 18 6 H 1S 0.14203 0.31490 0.72851 -0.02373 0.00340 19 7 H 1S -0.00340 0.02759 0.00585 0.56104 -0.14203 20 8 H 1S -0.01403 -0.07788 -0.00715 -0.01473 -0.00118 21 9 H 1S 0.00027 -0.01092 0.01793 -0.02010 -0.00363 22 10 H 1S 0.00363 0.02716 0.00047 0.00332 -0.00027 11 12 13 14 15 11 1PY 0.97924 12 1PZ -0.03187 1.04669 13 4 C 1S -0.28050 -0.42264 1.12297 14 1PX -0.14148 0.10169 -0.00077 1.02846 15 1PY -0.08904 -0.36909 -0.03649 0.01861 1.09895 16 1PZ -0.35403 -0.35702 -0.05301 -0.01800 -0.04912 17 5 H 1S 0.07788 -0.00715 0.00657 -0.00279 0.00247 18 6 H 1S -0.02759 0.00585 0.03900 -0.02334 0.03698 19 7 H 1S -0.31490 0.72851 -0.00994 0.00530 -0.00533 20 8 H 1S -0.00222 0.01092 0.55670 -0.14713 -0.79549 21 9 H 1S -0.02716 0.00047 0.00211 -0.00269 0.01267 22 10 H 1S 0.01092 0.01793 0.55272 0.14696 0.29930 16 17 18 19 20 16 1PZ 1.07530 17 5 H 1S -0.00536 0.85204 18 6 H 1S 0.03631 -0.02233 0.86087 19 7 H 1S -0.02554 -0.01333 -0.01143 0.86087 20 8 H 1S 0.05886 0.00709 -0.01333 -0.02233 0.85204 21 9 H 1S -0.00002 -0.00288 0.08962 0.00665 -0.00255 22 10 H 1S -0.74095 -0.00255 0.00665 0.08962 -0.00288 21 22 21 9 H 1S 0.84686 22 10 H 1S 0.03155 0.84686 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12297 2 1PX 0.00000 1.02846 3 1PY 0.00000 0.00000 1.09895 4 1PZ 0.00000 0.00000 0.00000 1.07530 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10853 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98011 7 1PY 0.00000 0.97924 8 1PZ 0.00000 0.00000 1.04669 9 3 C 1S 0.00000 0.00000 0.00000 1.10853 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98011 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97924 12 1PZ 0.00000 1.04669 13 4 C 1S 0.00000 0.00000 1.12297 14 1PX 0.00000 0.00000 0.00000 1.02846 15 1PY 0.00000 0.00000 0.00000 0.00000 1.09895 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07530 17 5 H 1S 0.00000 0.85204 18 6 H 1S 0.00000 0.00000 0.86087 19 7 H 1S 0.00000 0.00000 0.00000 0.86087 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85204 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 0.84686 22 10 H 1S 0.00000 0.84686 Gross orbital populations: 1 1 1 C 1S 1.12297 2 1PX 1.02846 3 1PY 1.09895 4 1PZ 1.07530 5 2 C 1S 1.10853 6 1PX 0.98011 7 1PY 0.97924 8 1PZ 1.04669 9 3 C 1S 1.10853 10 1PX 0.98011 11 1PY 0.97924 12 1PZ 1.04669 13 4 C 1S 1.12297 14 1PX 1.02846 15 1PY 1.09895 16 1PZ 1.07530 17 5 H 1S 0.85204 18 6 H 1S 0.86087 19 7 H 1S 0.86087 20 8 H 1S 0.85204 21 9 H 1S 0.84686 22 10 H 1S 0.84686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.325668 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852038 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860866 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.860866 0.000000 0.000000 0.000000 8 H 0.000000 0.852038 0.000000 0.000000 9 H 0.000000 0.000000 0.846861 0.000000 10 H 0.000000 0.000000 0.000000 0.846861 Mulliken charges: 1 1 C -0.325668 2 C -0.114567 3 C -0.114567 4 C -0.325668 5 H 0.147962 6 H 0.139134 7 H 0.139134 8 H 0.147962 9 H 0.153139 10 H 0.153139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024567 2 C 0.024567 3 C 0.024567 4 C -0.024567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0890 Tot= 0.0890 N-N= 7.056986441685D+01 E-N=-1.143388798546D+02 KE=-1.308612303580D+01 Symmetry A KE=-7.255086472437D+00 Symmetry B KE=-5.831036563363D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.029495 -1.010133 2 O -0.936189 -0.914734 3 O -0.804523 -0.791540 4 O -0.673865 -0.664915 5 O -0.617976 -0.582838 6 O -0.548191 -0.481449 7 O -0.521030 -0.489987 8 O -0.457832 -0.446077 9 O -0.437879 -0.426367 10 O -0.431963 -0.399805 11 O -0.351303 -0.335217 12 V 0.012398 -0.246339 13 V 0.072899 -0.206349 14 V 0.161357 -0.165452 15 V 0.189420 -0.197588 16 V 0.210367 -0.230983 17 V 0.215422 -0.162424 18 V 0.215553 -0.131945 19 V 0.228356 -0.220847 20 V 0.232532 -0.178597 21 V 0.233030 -0.182064 22 V 0.242281 -0.192990 Total kinetic energy from orbitals=-1.308612303580D+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 -0.002160022 0.000332901 -0.000064405 2 6 0.000328384 0.000083007 -0.000455840 3 6 -0.000328384 0.000083007 0.000455840 4 6 0.002160022 0.000332901 0.000064405 5 1 -0.001607435 -0.000816349 -0.000184221 6 1 -0.002459024 -0.005150277 -0.000571690 7 1 0.002459024 -0.005150277 0.000571690 8 1 0.001607435 -0.000816349 0.000184221 9 1 0.001894471 0.005550719 0.000678553 10 1 -0.001894471 0.005550719 -0.000678553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550719 RMS 0.002253091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005898759 RMS 0.002583324 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 --- 0.01134 0.02071 0.02071 0.02909 0.02909 Eigenvalues --- 0.02910 0.02910 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33166 0.33166 0.34654 0.34654 0.35485 Eigenvalues --- 0.35622 0.35622 0.57666 0.57666 RFO step: Lambda=-6.15060482D-04 EMin= 1.13442673D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01404277 RMS(Int)= 0.00007214 Iteration 2 RMS(Cart)= 0.00010052 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 9.43D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52837 -0.00523 0.00000 -0.00907 -0.00907 2.51930 R2 2.04677 -0.00165 0.00000 -0.00462 -0.00462 2.04216 R3 2.06241 -0.00590 0.00000 -0.01699 -0.01699 2.04542 R4 2.78195 -0.00404 0.00000 -0.01135 -0.01135 2.77060 R5 2.08760 -0.00573 0.00000 -0.01725 -0.01725 2.07035 R6 2.52837 -0.00523 0.00000 -0.00907 -0.00907 2.51930 R7 2.08760 -0.00573 0.00000 -0.01725 -0.01725 2.07035 R8 2.04677 -0.00165 0.00000 -0.00462 -0.00462 2.04216 R9 2.06241 -0.00590 0.00000 -0.01699 -0.01699 2.04542 A1 2.13920 0.00118 0.00000 0.00732 0.00731 2.14651 A2 2.16343 -0.00081 0.00000 -0.00502 -0.00502 2.15841 A3 1.98055 -0.00037 0.00000 -0.00230 -0.00230 1.97825 A4 2.17849 0.00113 0.00000 0.00511 0.00511 2.18359 A5 2.10488 -0.00044 0.00000 -0.00176 -0.00176 2.10312 A6 1.99976 -0.00069 0.00000 -0.00332 -0.00332 1.99644 A7 2.17849 0.00113 0.00000 0.00511 0.00511 2.18359 A8 1.99976 -0.00069 0.00000 -0.00332 -0.00332 1.99644 A9 2.10488 -0.00044 0.00000 -0.00176 -0.00176 2.10312 A10 2.13920 0.00118 0.00000 0.00732 0.00731 2.14651 A11 2.16343 -0.00081 0.00000 -0.00502 -0.00502 2.15841 A12 1.98055 -0.00037 0.00000 -0.00230 -0.00230 1.97825 D1 3.13517 0.00005 0.00000 0.00208 0.00208 3.13725 D2 0.00489 -0.00001 0.00000 -0.00081 -0.00081 0.00408 D3 -0.00413 0.00015 0.00000 0.00547 0.00547 0.00135 D4 -3.13441 0.00009 0.00000 0.00258 0.00258 -3.13183 D5 0.25244 0.00014 0.00000 0.01418 0.01418 0.26662 D6 -2.89985 0.00020 0.00000 0.01692 0.01692 -2.88293 D7 -2.89985 0.00020 0.00000 0.01692 0.01692 -2.88293 D8 0.23104 0.00026 0.00000 0.01966 0.01966 0.25070 D9 3.13517 0.00005 0.00000 0.00208 0.00208 3.13725 D10 -0.00413 0.00015 0.00000 0.00547 0.00547 0.00135 D11 0.00489 -0.00001 0.00000 -0.00081 -0.00081 0.00408 D12 -3.13441 0.00009 0.00000 0.00258 0.00258 -3.13183 Item Value Threshold Converged? Maximum Force 0.005899 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.027678 0.001800 NO RMS Displacement 0.014017 0.001200 NO Predicted change in Energy=-3.084568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506424 -0.506923 -0.035023 2 6 0 0.731110 0.573979 0.053542 3 6 0 -0.731110 0.573979 -0.053542 4 6 0 -1.506424 -0.506923 0.035023 5 1 0 2.583348 -0.466700 0.045275 6 1 0 1.173166 1.563979 0.210999 7 1 0 -1.173166 1.563979 -0.210999 8 1 0 -2.583348 -0.466700 -0.045275 9 1 0 1.125555 -1.506797 -0.198592 10 1 0 -1.125555 -1.506797 0.198592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333157 0.000000 3 C 2.485006 1.466136 0.000000 4 C 3.013663 2.485006 1.333157 0.000000 5 H 1.080662 2.124586 3.475401 4.089983 0.000000 6 H 2.111924 1.095584 2.162487 3.391137 2.477848 7 H 3.391137 2.162487 1.095584 2.111924 4.277935 8 H 4.089983 3.475401 2.124586 1.080662 5.167490 9 H 1.082388 2.132789 2.792468 2.825179 1.807328 10 H 2.825179 2.792468 2.132789 1.082388 3.855032 6 7 8 9 10 6 H 0.000000 7 H 2.383979 0.000000 8 H 4.277935 2.477848 0.000000 9 H 3.098337 3.835875 3.855032 0.000000 10 H 3.835875 3.098337 1.807328 2.285881 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136173 1.500666 -0.506445 2 6 0 0.136173 0.720309 0.574458 3 6 0 -0.136173 -0.720309 0.574458 4 6 0 -0.136173 -1.500666 -0.506445 5 1 0 0.338177 2.561518 -0.466221 6 1 0 0.342783 1.141639 1.564457 7 1 0 -0.342783 -1.141639 1.564457 8 1 0 -0.338177 -2.561518 -0.466221 9 1 0 -0.069565 1.140821 -1.506318 10 1 0 0.069565 -1.140821 -1.506318 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8144847 5.8531390 4.5910060 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7294260504 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002371 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468186551067E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.001459901 -0.002539734 -0.000470892 2 6 0.000504902 0.002602591 0.000472536 3 6 -0.000504902 0.002602591 -0.000472536 4 6 -0.001459901 -0.002539734 0.000470892 5 1 -0.000099437 -0.000332130 -0.000031203 6 1 -0.000208959 -0.000295458 0.000130891 7 1 0.000208959 -0.000295458 -0.000130891 8 1 0.000099437 -0.000332130 0.000031203 9 1 0.000548540 0.000564731 0.000097122 10 1 -0.000548540 0.000564731 -0.000097122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602591 RMS 0.001063125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007696 RMS 0.000877147 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-04 DEPred=-3.08D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.0454D-01 1.6433D-01 Trust test= 9.70D-01 RLast= 5.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.02071 0.02073 0.02906 0.02909 Eigenvalues --- 0.02910 0.02910 0.15511 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16119 0.21468 0.22000 Eigenvalues --- 0.28727 0.33166 0.33891 0.34654 0.35582 Eigenvalues --- 0.35622 0.37975 0.57666 0.72431 RFO step: Lambda=-6.58347770D-05 EMin= 1.08306172D-02 Quartic linear search produced a step of -0.03005. Iteration 1 RMS(Cart)= 0.01235331 RMS(Int)= 0.00005766 Iteration 2 RMS(Cart)= 0.00008414 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.58D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51930 0.00301 0.00027 0.00383 0.00410 2.52340 R2 2.04216 -0.00011 0.00014 -0.00094 -0.00080 2.04136 R3 2.04542 -0.00073 0.00051 -0.00435 -0.00384 2.04158 R4 2.77060 0.00221 0.00034 0.00451 0.00485 2.77544 R5 2.07035 -0.00033 0.00052 -0.00331 -0.00280 2.06756 R6 2.51930 0.00301 0.00027 0.00383 0.00410 2.52340 R7 2.07035 -0.00033 0.00052 -0.00331 -0.00280 2.06756 R8 2.04216 -0.00011 0.00014 -0.00094 -0.00080 2.04136 R9 2.04542 -0.00073 0.00051 -0.00435 -0.00384 2.04158 A1 2.14651 0.00023 -0.00022 0.00242 0.00220 2.14871 A2 2.15841 0.00020 0.00015 0.00053 0.00068 2.15909 A3 1.97825 -0.00044 0.00007 -0.00295 -0.00288 1.97537 A4 2.18359 0.00032 -0.00015 0.00210 0.00195 2.18554 A5 2.10312 -0.00009 0.00005 -0.00053 -0.00047 2.10265 A6 1.99644 -0.00023 0.00010 -0.00158 -0.00148 1.99496 A7 2.18359 0.00032 -0.00015 0.00210 0.00195 2.18554 A8 1.99644 -0.00023 0.00010 -0.00158 -0.00148 1.99496 A9 2.10312 -0.00009 0.00005 -0.00053 -0.00047 2.10265 A10 2.14651 0.00023 -0.00022 0.00242 0.00220 2.14871 A11 2.15841 0.00020 0.00015 0.00053 0.00068 2.15909 A12 1.97825 -0.00044 0.00007 -0.00295 -0.00288 1.97537 D1 3.13725 0.00000 -0.00006 0.00029 0.00022 3.13748 D2 0.00408 0.00003 0.00002 0.00105 0.00108 0.00516 D3 0.00135 0.00000 -0.00016 0.00071 0.00054 0.00189 D4 -3.13183 0.00003 -0.00008 0.00147 0.00139 -3.13044 D5 0.26662 0.00024 -0.00043 0.02135 0.02092 0.28754 D6 -2.88293 0.00021 -0.00051 0.02062 0.02012 -2.86282 D7 -2.88293 0.00021 -0.00051 0.02062 0.02012 -2.86282 D8 0.25070 0.00019 -0.00059 0.01990 0.01931 0.27001 D9 3.13725 0.00000 -0.00006 0.00029 0.00022 3.13748 D10 0.00135 0.00000 -0.00016 0.00071 0.00054 0.00189 D11 0.00408 0.00003 0.00002 0.00105 0.00108 0.00516 D12 -3.13183 0.00003 -0.00008 0.00147 0.00139 -3.13044 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.031086 0.001800 NO RMS Displacement 0.012360 0.001200 NO Predicted change in Energy=-3.314067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512090 -0.506431 -0.039274 2 6 0 0.732144 0.573168 0.056888 3 6 0 -0.732144 0.573168 -0.056888 4 6 0 -1.512090 -0.506431 0.039274 5 1 0 2.588191 -0.466534 0.046362 6 1 0 1.170679 1.561243 0.225580 7 1 0 -1.170679 1.561243 -0.225580 8 1 0 -2.588191 -0.466534 -0.046362 9 1 0 1.136169 -1.503908 -0.215042 10 1 0 -1.136169 -1.503908 0.215042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335326 0.000000 3 C 2.490467 1.468701 0.000000 4 C 3.025199 2.490467 1.335326 0.000000 5 H 1.080240 2.127440 3.480842 4.100481 0.000000 6 H 2.112341 1.094104 2.162595 3.392232 2.480592 7 H 3.392232 2.162595 1.094104 2.112341 4.279596 8 H 4.100481 3.480842 2.127440 1.080240 5.177212 9 H 1.080357 2.133407 2.798186 2.841287 1.803564 10 H 2.841287 2.798186 2.133407 1.080357 3.869813 6 7 8 9 10 6 H 0.000000 7 H 2.384430 0.000000 8 H 4.279596 2.480592 0.000000 9 H 3.096852 3.836250 3.869813 0.000000 10 H 3.836250 3.096852 1.803564 2.312680 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146051 1.505532 -0.505846 2 6 0 0.146051 0.719680 0.573753 3 6 0 -0.146051 -0.719680 0.573753 4 6 0 -0.146051 -1.505532 -0.505846 5 1 0 0.362722 2.563067 -0.465949 6 1 0 0.367137 1.134278 1.561829 7 1 0 -0.367137 -1.134278 1.561829 8 1 0 -0.362722 -2.563067 -0.465949 9 1 0 -0.074396 1.153945 -1.503322 10 1 0 0.074396 -1.153945 -1.503322 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8369906 5.8142811 4.5716996 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6777053462 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004106 Ang= 0.47 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.96D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.467829424965E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000535679 0.000334883 -0.000210312 2 6 0.000190491 -0.000382814 0.000125503 3 6 -0.000190491 -0.000382814 -0.000125503 4 6 0.000535679 0.000334883 0.000210312 5 1 -0.000003033 0.000052301 0.000005574 6 1 0.000025771 0.000221884 0.000247135 7 1 -0.000025771 0.000221884 -0.000247135 8 1 0.000003033 0.000052301 -0.000005574 9 1 -0.000028476 -0.000226254 -0.000029875 10 1 0.000028476 -0.000226254 0.000029875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535679 RMS 0.000232172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486331 RMS 0.000225495 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-05 DEPred=-3.31D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 5.0454D-01 1.2622D-01 Trust test= 1.08D+00 RLast= 4.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00647 0.02072 0.02072 0.02909 0.02910 Eigenvalues --- 0.02910 0.02910 0.15706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16163 0.22000 0.23296 Eigenvalues --- 0.33166 0.33716 0.34604 0.34654 0.35578 Eigenvalues --- 0.35622 0.38594 0.57666 0.83255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.99148092D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08455 -0.08455 Iteration 1 RMS(Cart)= 0.01485680 RMS(Int)= 0.00009899 Iteration 2 RMS(Cart)= 0.00015099 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52340 -0.00044 0.00035 -0.00007 0.00028 2.52368 R2 2.04136 0.00000 -0.00007 -0.00041 -0.00048 2.04088 R3 2.04158 0.00022 -0.00032 -0.00106 -0.00139 2.04019 R4 2.77544 -0.00034 0.00041 -0.00015 0.00026 2.77570 R5 2.06756 0.00025 -0.00024 -0.00067 -0.00090 2.06665 R6 2.52340 -0.00044 0.00035 -0.00007 0.00028 2.52368 R7 2.06756 0.00025 -0.00024 -0.00067 -0.00090 2.06665 R8 2.04136 0.00000 -0.00007 -0.00041 -0.00048 2.04088 R9 2.04158 0.00022 -0.00032 -0.00106 -0.00139 2.04019 A1 2.14871 -0.00011 0.00019 0.00018 0.00036 2.14908 A2 2.15909 0.00011 0.00006 0.00072 0.00078 2.15987 A3 1.97537 0.00000 -0.00024 -0.00090 -0.00114 1.97422 A4 2.18554 -0.00049 0.00016 -0.00165 -0.00149 2.18406 A5 2.10265 0.00031 -0.00004 0.00144 0.00140 2.10405 A6 1.99496 0.00018 -0.00013 0.00021 0.00008 1.99504 A7 2.18554 -0.00049 0.00016 -0.00165 -0.00149 2.18406 A8 1.99496 0.00018 -0.00013 0.00021 0.00008 1.99504 A9 2.10265 0.00031 -0.00004 0.00144 0.00140 2.10405 A10 2.14871 -0.00011 0.00019 0.00018 0.00036 2.14908 A11 2.15909 0.00011 0.00006 0.00072 0.00078 2.15987 A12 1.97537 0.00000 -0.00024 -0.00090 -0.00114 1.97422 D1 3.13748 -0.00001 0.00002 -0.00017 -0.00016 3.13732 D2 0.00516 0.00000 0.00009 0.00048 0.00058 0.00573 D3 0.00189 -0.00001 0.00005 -0.00007 -0.00002 0.00187 D4 -3.13044 0.00000 0.00012 0.00059 0.00071 -3.12973 D5 0.28754 0.00022 0.00177 0.02666 0.02843 0.31597 D6 -2.86282 0.00021 0.00170 0.02604 0.02774 -2.83507 D7 -2.86282 0.00021 0.00170 0.02604 0.02774 -2.83507 D8 0.27001 0.00020 0.00163 0.02543 0.02706 0.29707 D9 3.13748 -0.00001 0.00002 -0.00017 -0.00016 3.13732 D10 0.00189 -0.00001 0.00005 -0.00007 -0.00002 0.00187 D11 0.00516 0.00000 0.00009 0.00048 0.00058 0.00573 D12 -3.13044 0.00000 0.00012 0.00059 0.00071 -3.12973 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.041656 0.001800 NO RMS Displacement 0.014858 0.001200 NO Predicted change in Energy=-1.196457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512160 -0.505749 -0.044851 2 6 0 0.731819 0.572767 0.061743 3 6 0 -0.731819 0.572767 -0.061743 4 6 0 -1.512160 -0.505749 0.044851 5 1 0 2.587478 -0.467845 0.048010 6 1 0 1.167995 1.558469 0.246566 7 1 0 -1.167995 1.558469 -0.246566 8 1 0 -2.587478 -0.467845 -0.048010 9 1 0 1.138142 -1.500105 -0.237086 10 1 0 -1.138142 -1.500105 0.237086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 2.489764 1.468838 0.000000 4 C 3.025650 2.489764 1.335475 0.000000 5 H 1.079986 2.127565 3.480324 4.099815 0.000000 6 H 2.112906 1.093626 2.162396 3.388941 2.481996 7 H 3.388941 2.162396 1.093626 2.112906 4.277418 8 H 4.099815 3.480324 2.127565 1.079986 5.175847 9 H 1.079623 2.133353 2.797194 2.844702 1.802059 10 H 2.844702 2.797194 2.133353 1.079623 3.870601 6 7 8 9 10 6 H 0.000000 7 H 2.387474 0.000000 8 H 4.277418 2.481996 0.000000 9 H 3.096722 3.830565 3.870601 0.000000 10 H 3.830565 3.096722 1.802059 2.325146 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160222 1.504317 -0.505258 2 6 0 0.160222 0.716729 0.573259 3 6 0 -0.160222 -0.716729 0.573259 4 6 0 -0.160222 -1.504317 -0.505258 5 1 0 0.397766 2.557172 -0.467353 6 1 0 0.402378 1.123877 1.558961 7 1 0 -0.402378 -1.123877 1.558961 8 1 0 -0.397766 -2.557172 -0.467353 9 1 0 -0.080864 1.159757 -1.499613 10 1 0 0.080864 -1.159757 -1.499613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8376884 5.8110656 4.5751177 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6804493527 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 0.006083 Ang= 0.70 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.87D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.467596892741E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000538289 0.000821972 -0.000118473 2 6 0.000187265 -0.000794892 0.000060947 3 6 -0.000187265 -0.000794892 -0.000060947 4 6 0.000538289 0.000821972 0.000118473 5 1 0.000148599 0.000137125 0.000020466 6 1 0.000145870 0.000361572 0.000292374 7 1 -0.000145870 0.000361572 -0.000292374 8 1 -0.000148599 0.000137125 -0.000020466 9 1 -0.000248528 -0.000525778 -0.000107338 10 1 0.000248528 -0.000525778 0.000107338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821972 RMS 0.000389751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706476 RMS 0.000297235 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.33D-05 DEPred=-1.20D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 5.0454D-01 1.6704D-01 Trust test= 1.94D+00 RLast= 5.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00020 0.02072 0.02073 0.02909 0.02909 Eigenvalues --- 0.02910 0.02923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16031 0.17336 0.22000 0.22524 Eigenvalues --- 0.33166 0.33451 0.34654 0.35486 0.35622 Eigenvalues --- 0.38166 0.57188 0.57666 1.09497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.56138023D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.91568 0.00000 -1.91568 Iteration 1 RMS(Cart)= 0.11410924 RMS(Int)= 0.18610337 Iteration 2 RMS(Cart)= 0.10911353 RMS(Int)= 0.11638443 Iteration 3 RMS(Cart)= 0.11072639 RMS(Int)= 0.04688737 Iteration 4 RMS(Cart)= 0.07548583 RMS(Int)= 0.00212326 Iteration 5 RMS(Cart)= 0.00285116 RMS(Int)= 0.00006889 Iteration 6 RMS(Cart)= 0.00000279 RMS(Int)= 0.00006887 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006887 ClnCor: largest displacement from symmetrization is 8.18D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52368 -0.00071 0.00839 -0.00283 0.00557 2.52925 R2 2.04088 0.00015 -0.00245 -0.00687 -0.00932 2.03156 R3 2.04019 0.00059 -0.01001 -0.01897 -0.02898 2.01121 R4 2.77570 -0.00029 0.00978 -0.00001 0.00977 2.78547 R5 2.06665 0.00043 -0.00709 -0.01284 -0.01993 2.04672 R6 2.52368 -0.00071 0.00839 -0.00283 0.00557 2.52925 R7 2.06665 0.00043 -0.00709 -0.01284 -0.01993 2.04672 R8 2.04088 0.00015 -0.00245 -0.00687 -0.00932 2.03156 R9 2.04019 0.00059 -0.01001 -0.01897 -0.02898 2.01121 A1 2.14908 -0.00015 0.00491 0.00342 0.00832 2.15740 A2 2.15987 0.00002 0.00280 0.01365 0.01644 2.17632 A3 1.97422 0.00012 -0.00772 -0.01710 -0.02482 1.94940 A4 2.18406 -0.00039 0.00089 -0.03506 -0.03422 2.14984 A5 2.10405 0.00020 0.00177 0.02975 0.03146 2.13551 A6 1.99504 0.00018 -0.00269 0.00517 0.00243 1.99747 A7 2.18406 -0.00039 0.00089 -0.03506 -0.03422 2.14984 A8 1.99504 0.00018 -0.00269 0.00517 0.00243 1.99747 A9 2.10405 0.00020 0.00177 0.02975 0.03146 2.13551 A10 2.14908 -0.00015 0.00491 0.00342 0.00832 2.15740 A11 2.15987 0.00002 0.00280 0.01365 0.01644 2.17632 A12 1.97422 0.00012 -0.00772 -0.01710 -0.02482 1.94940 D1 3.13732 -0.00002 0.00013 -0.00731 -0.00727 3.13006 D2 0.00573 0.00000 0.00316 0.01016 0.01342 0.01915 D3 0.00187 -0.00001 0.00100 -0.00048 0.00043 0.00230 D4 -3.12973 0.00001 0.00403 0.01700 0.02111 -3.10861 D5 0.31597 0.00023 0.09453 0.65501 0.74935 1.06532 D6 -2.83507 0.00022 0.09169 0.63864 0.73033 -2.10474 D7 -2.83507 0.00022 0.09169 0.63864 0.73033 -2.10474 D8 0.29707 0.00020 0.08884 0.62227 0.71130 1.00838 D9 3.13732 -0.00002 0.00013 -0.00731 -0.00727 3.13006 D10 0.00187 -0.00001 0.00100 -0.00048 0.00043 0.00230 D11 0.00573 0.00000 0.00316 0.01016 0.01342 0.01915 D12 -3.12973 0.00001 0.00403 0.01700 0.02111 -3.10861 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 1.020990 0.001800 NO RMS Displacement 0.391989 0.001200 NO Predicted change in Energy=-3.562691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563935 -0.457154 -0.192175 2 6 0 0.714615 0.507887 0.180277 3 6 0 -0.714615 0.507887 -0.180277 4 6 0 -1.563935 -0.457154 0.192175 5 1 0 2.609443 -0.458935 0.058128 6 1 0 1.032716 1.371175 0.751770 7 1 0 -1.032716 1.371175 -0.751770 8 1 0 -2.609443 -0.458935 -0.058128 9 1 0 1.298084 -1.305435 -0.777370 10 1 0 -1.298084 -1.305435 0.777370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338420 0.000000 3 C 2.474517 1.474007 0.000000 4 C 3.151396 2.474517 1.338420 0.000000 5 H 1.075055 2.130737 3.470007 4.175531 0.000000 6 H 2.125091 1.083078 2.160357 3.224675 2.513267 7 H 3.224675 2.160357 1.083078 2.125091 4.155787 8 H 4.175531 3.470007 2.130737 1.075055 5.220181 9 H 1.064289 2.132055 2.774097 3.138590 1.770390 10 H 3.138590 2.774097 2.132055 1.064289 4.062344 6 7 8 9 10 6 H 0.000000 7 H 2.554729 0.000000 8 H 4.155787 2.513267 0.000000 9 H 3.094015 3.549299 4.062344 0.000000 10 H 3.549299 3.094015 1.770390 3.026104 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452096 1.509448 -0.451234 2 6 0 0.452096 0.582051 0.513807 3 6 0 -0.452096 -0.582051 0.513807 4 6 0 -0.452096 -1.509448 -0.451234 5 1 0 1.101212 2.366412 -0.453016 6 1 0 1.103228 0.643855 1.377095 7 1 0 -1.103228 -0.643855 1.377095 8 1 0 -1.101212 -2.366412 -0.453016 9 1 0 -0.190601 1.500999 -1.299515 10 1 0 0.190601 -1.500999 -1.299515 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2925490 5.3615967 4.6240530 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5472072650 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992139 0.000000 0.000000 0.125143 Ang= 14.38 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.88D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.472377697373E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.002655325 0.010825891 0.005539533 2 6 0.002429665 -0.009304311 -0.006567809 3 6 -0.002429665 -0.009304311 0.006567809 4 6 0.002655325 0.010825891 -0.005539533 5 1 0.002900965 0.001642418 0.001586763 6 1 0.001748760 0.003103111 0.003050062 7 1 -0.001748760 0.003103111 -0.003050062 8 1 -0.002900965 0.001642418 -0.001586763 9 1 -0.004584986 -0.006267108 -0.004055677 10 1 0.004584986 -0.006267108 0.004055677 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825891 RMS 0.005182761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008370429 RMS 0.003329745 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 4.78D-04 DEPred=-3.56D-04 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.46D+00 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68742. Iteration 1 RMS(Cart)= 0.10936729 RMS(Int)= 0.10585891 Iteration 2 RMS(Cart)= 0.10997487 RMS(Int)= 0.03646015 Iteration 3 RMS(Cart)= 0.05622314 RMS(Int)= 0.00133163 Iteration 4 RMS(Cart)= 0.00198010 RMS(Int)= 0.00001483 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001481 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 ClnCor: largest displacement from symmetrization is 1.74D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52925 -0.00808 -0.00383 0.00000 -0.00383 2.52542 R2 2.03156 0.00319 0.00641 0.00000 0.00641 2.03796 R3 2.01121 0.00837 0.01992 0.00000 0.01992 2.03113 R4 2.78547 -0.00027 -0.00672 0.00000 -0.00672 2.77875 R5 2.04672 0.00460 0.01370 0.00000 0.01370 2.06042 R6 2.52925 -0.00808 -0.00383 0.00000 -0.00383 2.52542 R7 2.04672 0.00460 0.01370 0.00000 0.01370 2.06042 R8 2.03156 0.00319 0.00641 0.00000 0.00641 2.03796 R9 2.01121 0.00837 0.01992 0.00000 0.01992 2.03113 A1 2.15740 -0.00087 -0.00572 0.00000 -0.00572 2.15168 A2 2.17632 -0.00204 -0.01130 0.00000 -0.01130 2.16501 A3 1.94940 0.00291 0.01706 0.00000 0.01706 1.96647 A4 2.14984 0.00075 0.02352 0.00000 0.02353 2.17337 A5 2.13551 -0.00096 -0.02163 0.00000 -0.02161 2.11389 A6 1.99747 0.00022 -0.00167 0.00000 -0.00166 1.99581 A7 2.14984 0.00075 0.02352 0.00000 0.02353 2.17337 A8 1.99747 0.00022 -0.00167 0.00000 -0.00166 1.99581 A9 2.13551 -0.00096 -0.02163 0.00000 -0.02161 2.11389 A10 2.15740 -0.00087 -0.00572 0.00000 -0.00572 2.15168 A11 2.17632 -0.00204 -0.01130 0.00000 -0.01130 2.16501 A12 1.94940 0.00291 0.01706 0.00000 0.01706 1.96647 D1 3.13006 0.00017 0.00500 0.00000 0.00502 3.13507 D2 0.01915 -0.00033 -0.00922 0.00000 -0.00924 0.00990 D3 0.00230 -0.00038 -0.00030 0.00000 -0.00028 0.00202 D4 -3.10861 -0.00088 -0.01451 0.00000 -0.01453 -3.12315 D5 1.06532 -0.00063 -0.51512 0.00000 -0.51508 0.55024 D6 -2.10474 -0.00019 -0.50204 0.00000 -0.50204 -2.60679 D7 -2.10474 -0.00019 -0.50204 0.00000 -0.50204 -2.60679 D8 1.00838 0.00025 -0.48897 0.00000 -0.48901 0.51937 D9 3.13006 0.00017 0.00500 0.00000 0.00502 3.13507 D10 0.00230 -0.00038 -0.00030 0.00000 -0.00028 0.00202 D11 0.01915 -0.00033 -0.00922 0.00000 -0.00924 0.00990 D12 -3.10861 -0.00088 -0.01451 0.00000 -0.01453 -3.12315 Item Value Threshold Converged? Maximum Force 0.008370 0.000450 NO RMS Force 0.003330 0.000300 NO Maximum Displacement 0.679109 0.001800 NO RMS Displacement 0.272139 0.001200 NO Predicted change in Energy=-1.851001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519442 -0.496682 -0.093683 2 6 0 0.728419 0.562937 0.099821 3 6 0 -0.728419 0.562937 -0.099821 4 6 0 -1.519442 -0.496682 0.093683 5 1 0 2.587539 -0.472579 0.053387 6 1 0 1.139208 1.522957 0.413559 7 1 0 -1.139208 1.522957 -0.413559 8 1 0 -2.587539 -0.472579 -0.053387 9 1 0 1.167535 -1.459095 -0.418001 10 1 0 -1.167535 -1.459095 0.418001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336395 0.000000 3 C 2.485097 1.470454 0.000000 4 C 3.044655 2.485097 1.336395 0.000000 5 H 1.078445 2.128562 3.477261 4.107250 0.000000 6 H 2.116793 1.090329 2.161765 3.354054 2.491897 7 H 3.354054 2.161765 1.090329 2.116793 4.253098 8 H 4.107250 3.477261 2.128562 1.078445 5.176180 9 H 1.074830 2.132973 2.790071 2.899639 1.792159 10 H 2.899639 2.790071 2.132973 1.074830 3.899583 6 7 8 9 10 6 H 0.000000 7 H 2.423902 0.000000 8 H 4.253098 2.491897 0.000000 9 H 3.095953 3.770108 3.899583 0.000000 10 H 3.770108 3.095953 1.792159 2.480213 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270047 1.498184 -0.495936 2 6 0 0.270047 0.683837 0.563683 3 6 0 -0.270047 -0.683837 0.563683 4 6 0 -0.270047 -1.498184 -0.495936 5 1 0 0.666704 2.500743 -0.471833 6 1 0 0.672411 1.008310 1.523702 7 1 0 -0.672411 -1.008310 1.523702 8 1 0 -0.666704 -2.500743 -0.471833 9 1 0 -0.128601 1.233420 -1.458349 10 1 0 0.128601 -1.233420 -1.458349 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0044805 5.7328701 4.5961226 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6662211784 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998883 0.000000 0.000000 0.047257 Ang= 5.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996899 0.000000 0.000000 -0.078695 Ang= -9.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.39D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.466258830383E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000882483 0.004079719 0.000894365 2 6 0.000192265 -0.003683566 -0.001019313 3 6 -0.000192265 -0.003683566 0.001019313 4 6 0.000882483 0.004079719 -0.000894365 5 1 0.001062177 0.000688180 0.000263084 6 1 0.000796307 0.001338290 0.000805439 7 1 -0.000796307 0.001338290 -0.000805439 8 1 -0.001062177 0.000688180 -0.000263084 9 1 -0.001774906 -0.002422623 -0.000843607 10 1 0.001774906 -0.002422623 0.000843607 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079719 RMS 0.001776576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003004906 RMS 0.001188749 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.02078 0.02096 0.02909 0.02910 Eigenvalues --- 0.02918 0.02943 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16089 0.17738 0.22000 0.26245 Eigenvalues --- 0.33166 0.33915 0.34654 0.35562 0.35622 Eigenvalues --- 0.38254 0.50774 0.57666 0.96239 RFO step: Lambda=-1.30647264D-04 EMin= 4.69242748D-04 Quartic linear search produced a step of 0.15239. Iteration 1 RMS(Cart)= 0.08157942 RMS(Int)= 0.00292570 Iteration 2 RMS(Cart)= 0.00439067 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 6.09D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52542 -0.00285 0.00027 -0.00226 -0.00199 2.52343 R2 2.03796 0.00110 -0.00044 0.00106 0.00062 2.03859 R3 2.03113 0.00300 -0.00138 0.00374 0.00236 2.03349 R4 2.77875 -0.00059 0.00047 0.00052 0.00098 2.77974 R5 2.06042 0.00171 -0.00095 0.00298 0.00203 2.06245 R6 2.52542 -0.00285 0.00027 -0.00226 -0.00199 2.52343 R7 2.06042 0.00171 -0.00095 0.00298 0.00203 2.06245 R8 2.03796 0.00110 -0.00044 0.00106 0.00062 2.03859 R9 2.03113 0.00300 -0.00138 0.00374 0.00236 2.03349 A1 2.15168 -0.00035 0.00040 -0.00141 -0.00101 2.15067 A2 2.16501 -0.00067 0.00078 0.00053 0.00131 2.16632 A3 1.96647 0.00102 -0.00118 0.00089 -0.00029 1.96618 A4 2.17337 -0.00021 -0.00163 -0.00845 -0.01008 2.16330 A5 2.11389 -0.00011 0.00150 0.00611 0.00761 2.12150 A6 1.99581 0.00032 0.00012 0.00235 0.00247 1.99828 A7 2.17337 -0.00021 -0.00163 -0.00845 -0.01008 2.16330 A8 1.99581 0.00032 0.00012 0.00235 0.00247 1.99828 A9 2.11389 -0.00011 0.00150 0.00611 0.00761 2.12150 A10 2.15168 -0.00035 0.00040 -0.00141 -0.00101 2.15067 A11 2.16501 -0.00067 0.00078 0.00053 0.00131 2.16632 A12 1.96647 0.00102 -0.00118 0.00089 -0.00029 1.96618 D1 3.13507 -0.00003 -0.00034 -0.00012 -0.00047 3.13460 D2 0.00990 -0.00009 0.00064 -0.00092 -0.00028 0.00962 D3 0.00202 -0.00005 0.00002 -0.00280 -0.00278 -0.00076 D4 -3.12315 -0.00010 0.00100 -0.00360 -0.00260 -3.12574 D5 0.55024 0.00013 0.03570 0.11940 0.15509 0.70533 D6 -2.60679 0.00018 0.03479 0.12019 0.15498 -2.45181 D7 -2.60679 0.00018 0.03479 0.12019 0.15498 -2.45181 D8 0.51937 0.00023 0.03388 0.12098 0.15486 0.67423 D9 3.13507 -0.00003 -0.00034 -0.00012 -0.00047 3.13460 D10 0.00202 -0.00005 0.00002 -0.00280 -0.00278 -0.00076 D11 0.00990 -0.00009 0.00064 -0.00092 -0.00028 0.00962 D12 -3.12315 -0.00010 0.00100 -0.00360 -0.00260 -3.12574 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.215596 0.001800 NO RMS Displacement 0.081799 0.001200 NO Predicted change in Energy=-8.541394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524737 -0.487360 -0.124455 2 6 0 0.724716 0.552193 0.125406 3 6 0 -0.724716 0.552193 -0.125406 4 6 0 -1.524737 -0.487360 0.124455 5 1 0 2.587817 -0.472410 0.058265 6 1 0 1.114554 1.489480 0.526257 7 1 0 -1.114554 1.489480 -0.526257 8 1 0 -2.587817 -0.472410 -0.058265 9 1 0 1.187397 -1.424364 -0.532090 10 1 0 -1.187397 -1.424364 0.532090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335340 0.000000 3 C 2.478045 1.470973 0.000000 4 C 3.059615 2.478045 1.335340 0.000000 5 H 1.078773 2.127314 3.472236 4.113113 0.000000 6 H 2.121219 1.091403 2.164737 3.321926 2.497705 7 H 3.321926 2.164737 1.091403 2.121219 4.230630 8 H 4.113113 3.472236 2.127314 1.078773 5.176946 9 H 1.076077 2.133812 2.779990 2.943585 1.793297 10 H 2.943585 2.779990 2.133812 1.076077 3.922113 6 7 8 9 10 6 H 0.000000 7 H 2.465098 0.000000 8 H 4.230630 2.497705 0.000000 9 H 3.100950 3.713421 3.922113 0.000000 10 H 3.713421 3.100950 1.793297 2.602330 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335754 1.492508 -0.486140 2 6 0 0.335754 0.654377 0.553413 3 6 0 -0.335754 -0.654377 0.553413 4 6 0 -0.335754 -1.492508 -0.486140 5 1 0 0.827089 2.452777 -0.471190 6 1 0 0.834596 0.906988 1.490699 7 1 0 -0.834596 -0.906988 1.490699 8 1 0 -0.827089 -2.452777 -0.471190 9 1 0 -0.153912 1.292030 -1.423145 10 1 0 0.153912 -1.292030 -1.423145 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1900760 5.6701369 4.6229670 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6521554912 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 0.000000 0.000000 0.028859 Ang= 3.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.44D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.465280203531E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0035 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 0.000080616 0.003300133 0.001342942 2 6 0.000133889 -0.002791025 -0.001293495 3 6 -0.000133889 -0.002791025 0.001293495 4 6 -0.000080616 0.003300133 -0.001342942 5 1 0.000979248 0.000560618 0.000219360 6 1 0.000497527 0.000625902 0.000523378 7 1 -0.000497527 0.000625902 -0.000523378 8 1 -0.000979248 0.000560618 -0.000219360 9 1 -0.001702909 -0.001695628 -0.000866997 10 1 0.001702909 -0.001695628 0.000866997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300133 RMS 0.001436269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338762 RMS 0.000955683 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 Update second derivatives using D2CorX and points 6 7 DE= -9.79D-05 DEPred=-8.54D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 2.5227D-01 9.3177D-01 Trust test= 1.15D+00 RLast= 3.11D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.02081 0.02086 0.02864 0.02909 Eigenvalues --- 0.02910 0.02946 0.14995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16124 0.16835 0.22000 0.24111 Eigenvalues --- 0.29550 0.33166 0.34654 0.34893 0.35622 Eigenvalues --- 0.36412 0.45219 0.57666 0.80274 RFO step: Lambda=-8.82325286D-05 EMin= 8.12888217D-04 Quartic linear search produced a step of 0.34936. Iteration 1 RMS(Cart)= 0.01194665 RMS(Int)= 0.00006398 Iteration 2 RMS(Cart)= 0.00008966 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 8.95D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52343 -0.00220 -0.00070 -0.00276 -0.00346 2.51997 R2 2.03859 0.00101 0.00022 0.00270 0.00292 2.04150 R3 2.03349 0.00234 0.00082 0.00802 0.00884 2.04233 R4 2.77974 -0.00002 0.00034 -0.00059 -0.00024 2.77949 R5 2.06245 0.00091 0.00071 0.00474 0.00545 2.06791 R6 2.52343 -0.00220 -0.00070 -0.00276 -0.00346 2.51997 R7 2.06245 0.00091 0.00071 0.00474 0.00545 2.06791 R8 2.03859 0.00101 0.00022 0.00270 0.00292 2.04150 R9 2.03349 0.00234 0.00082 0.00802 0.00884 2.04233 A1 2.15067 -0.00003 -0.00035 -0.00114 -0.00149 2.14917 A2 2.16632 -0.00103 0.00046 -0.00544 -0.00499 2.16134 A3 1.96618 0.00106 -0.00010 0.00658 0.00648 1.97266 A4 2.16330 0.00062 -0.00352 0.00155 -0.00197 2.16132 A5 2.12150 -0.00054 0.00266 -0.00165 0.00101 2.12251 A6 1.99828 -0.00008 0.00086 0.00014 0.00100 1.99928 A7 2.16330 0.00062 -0.00352 0.00155 -0.00197 2.16132 A8 1.99828 -0.00008 0.00086 0.00014 0.00100 1.99928 A9 2.12150 -0.00054 0.00266 -0.00165 0.00101 2.12251 A10 2.15067 -0.00003 -0.00035 -0.00114 -0.00149 2.14917 A11 2.16632 -0.00103 0.00046 -0.00544 -0.00499 2.16134 A12 1.96618 0.00106 -0.00010 0.00658 0.00648 1.97266 D1 3.13460 -0.00010 -0.00016 -0.00263 -0.00279 3.13181 D2 0.00962 -0.00014 -0.00010 -0.00570 -0.00580 0.00382 D3 -0.00076 -0.00003 -0.00097 -0.00253 -0.00350 -0.00426 D4 -3.12574 -0.00006 -0.00091 -0.00561 -0.00651 -3.13226 D5 0.70533 0.00004 0.05418 -0.03346 0.02072 0.72605 D6 -2.45181 0.00007 0.05414 -0.03060 0.02354 -2.42827 D7 -2.45181 0.00007 0.05414 -0.03060 0.02354 -2.42827 D8 0.67423 0.00010 0.05410 -0.02774 0.02637 0.70059 D9 3.13460 -0.00010 -0.00016 -0.00263 -0.00279 3.13181 D10 -0.00076 -0.00003 -0.00097 -0.00253 -0.00350 -0.00426 D11 0.00962 -0.00014 -0.00010 -0.00570 -0.00580 0.00382 D12 -3.12574 -0.00006 -0.00091 -0.00561 -0.00651 -3.13226 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.035667 0.001800 NO RMS Displacement 0.011956 0.001200 NO Predicted change in Energy=-5.179525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524008 -0.485565 -0.127881 2 6 0 0.724009 0.549922 0.129059 3 6 0 -0.724009 0.549922 -0.129059 4 6 0 -1.524008 -0.485565 0.127881 5 1 0 2.588081 -0.470180 0.058119 6 1 0 1.111682 1.484836 0.545131 7 1 0 -1.111682 1.484836 -0.545131 8 1 0 -2.588081 -0.470180 -0.058119 9 1 0 1.181437 -1.421475 -0.545909 10 1 0 -1.181437 -1.421475 0.545909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333511 0.000000 3 C 2.475039 1.470843 0.000000 4 C 3.058729 2.475039 1.333511 0.000000 5 H 1.080316 2.126125 3.470675 4.112710 0.000000 6 H 2.122602 1.094290 2.167569 3.317144 2.497803 7 H 3.317144 2.167569 1.094290 2.122602 4.227794 8 H 4.112710 3.470675 2.126125 1.080316 5.177467 9 H 1.080754 2.133361 2.773246 2.940979 1.802348 10 H 2.940979 2.773246 2.133361 1.080754 3.918184 6 7 8 9 10 6 H 0.000000 7 H 2.476292 0.000000 8 H 4.227794 2.497803 0.000000 9 H 3.105137 3.702031 3.918184 0.000000 10 H 3.702031 3.105137 1.802348 2.602930 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344271 1.490112 -0.484187 2 6 0 0.344271 0.649863 0.551301 3 6 0 -0.344271 -0.649863 0.551301 4 6 0 -0.344271 -1.490112 -0.484187 5 1 0 0.846744 2.446337 -0.468801 6 1 0 0.858960 0.891736 1.486214 7 1 0 -0.858960 -0.891736 1.486214 8 1 0 -0.846744 -2.446337 -0.468801 9 1 0 -0.158488 1.291779 -1.420096 10 1 0 0.158488 -1.291779 -1.420096 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2249890 5.6703058 4.6341623 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6521225346 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003787 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.70D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464753548561E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 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 0.001252571 0.000205463 0.000406974 2 6 -0.000467881 0.000048052 -0.000341742 3 6 0.000467881 0.000048052 0.000341742 4 6 -0.001252571 0.000205463 -0.000406974 5 1 0.000112574 0.000060877 -0.000024390 6 1 -0.000090158 -0.000483184 -0.000190817 7 1 0.000090158 -0.000483184 0.000190817 8 1 -0.000112574 0.000060877 0.000024390 9 1 -0.000427128 0.000168792 -0.000107964 10 1 0.000427128 0.000168792 0.000107964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252571 RMS 0.000418916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126419 RMS 0.000417025 Search for a local minimum. Step number 8 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 6 7 8 DE= -5.27D-05 DEPred=-5.18D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 4.2426D-01 1.5965D-01 Trust test= 1.02D+00 RLast= 5.32D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00067 0.02081 0.02110 0.02887 0.02909 Eigenvalues --- 0.02910 0.02973 0.14524 0.15999 0.16000 Eigenvalues --- 0.16000 0.16200 0.16483 0.22000 0.26799 Eigenvalues --- 0.32345 0.33166 0.34654 0.35605 0.35622 Eigenvalues --- 0.36806 0.43747 0.57666 0.81139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.90631291D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02843 -0.02843 Iteration 1 RMS(Cart)= 0.03664720 RMS(Int)= 0.00053920 Iteration 2 RMS(Cart)= 0.00079121 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 2.26D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51997 0.00017 -0.00010 -0.00010 -0.00019 2.51978 R2 2.04150 0.00011 0.00008 0.00011 0.00019 2.04170 R3 2.04233 0.00003 0.00025 0.00026 0.00052 2.04284 R4 2.77949 0.00033 -0.00001 0.00078 0.00077 2.78026 R5 2.06791 -0.00052 0.00016 -0.00113 -0.00098 2.06693 R6 2.51997 0.00017 -0.00010 -0.00010 -0.00019 2.51978 R7 2.06791 -0.00052 0.00016 -0.00113 -0.00098 2.06693 R8 2.04150 0.00011 0.00008 0.00011 0.00019 2.04170 R9 2.04233 0.00003 0.00025 0.00026 0.00052 2.04284 A1 2.14917 0.00026 -0.00004 0.00154 0.00149 2.15067 A2 2.16134 -0.00060 -0.00014 -0.00324 -0.00338 2.15796 A3 1.97266 0.00034 0.00018 0.00168 0.00187 1.97453 A4 2.16132 0.00113 -0.00006 0.00037 0.00031 2.16163 A5 2.12251 -0.00067 0.00003 0.00073 0.00076 2.12327 A6 1.99928 -0.00046 0.00003 -0.00113 -0.00110 1.99818 A7 2.16132 0.00113 -0.00006 0.00037 0.00031 2.16163 A8 1.99928 -0.00046 0.00003 -0.00113 -0.00110 1.99818 A9 2.12251 -0.00067 0.00003 0.00073 0.00076 2.12327 A10 2.14917 0.00026 -0.00004 0.00154 0.00149 2.15067 A11 2.16134 -0.00060 -0.00014 -0.00324 -0.00338 2.15796 A12 1.97266 0.00034 0.00018 0.00168 0.00187 1.97453 D1 3.13181 -0.00008 -0.00008 -0.00365 -0.00373 3.12809 D2 0.00382 -0.00003 -0.00017 -0.00104 -0.00121 0.00261 D3 -0.00426 0.00005 -0.00010 -0.00015 -0.00025 -0.00451 D4 -3.13226 0.00010 -0.00019 0.00245 0.00227 -3.12999 D5 0.72605 0.00012 0.00059 0.06813 0.06872 0.79478 D6 -2.42827 0.00007 0.00067 0.06571 0.06638 -2.36189 D7 -2.42827 0.00007 0.00067 0.06571 0.06638 -2.36189 D8 0.70059 0.00002 0.00075 0.06329 0.06404 0.76463 D9 3.13181 -0.00008 -0.00008 -0.00365 -0.00373 3.12809 D10 -0.00426 0.00005 -0.00010 -0.00015 -0.00025 -0.00451 D11 0.00382 -0.00003 -0.00017 -0.00104 -0.00121 0.00261 D12 -3.13226 0.00010 -0.00019 0.00245 0.00227 -3.12999 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.092015 0.001800 NO RMS Displacement 0.036748 0.001200 NO Predicted change in Energy=-1.437341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532867 -0.480259 -0.140286 2 6 0 0.722265 0.540811 0.139567 3 6 0 -0.722265 0.540811 -0.139567 4 6 0 -1.532867 -0.480259 0.140286 5 1 0 2.594801 -0.464654 0.058104 6 1 0 1.096940 1.464338 0.590186 7 1 0 -1.096940 1.464338 -0.590186 8 1 0 -2.594801 -0.464654 -0.058104 9 1 0 1.199219 -1.402699 -0.594601 10 1 0 -1.199219 -1.402699 0.594601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333408 0.000000 3 C 2.475522 1.471253 0.000000 4 C 3.078547 2.475522 1.333408 0.000000 5 H 1.080419 2.126967 3.471738 4.128516 0.000000 6 H 2.122517 1.093773 2.166783 3.301477 2.499542 7 H 3.301477 2.166783 1.093773 2.122517 4.215476 8 H 4.128516 3.471738 2.126967 1.080419 5.190903 9 H 1.081027 2.131600 2.770630 2.975777 1.803774 10 H 2.975777 2.770630 2.131600 1.081027 3.944914 6 7 8 9 10 6 H 0.000000 7 H 2.491261 0.000000 8 H 4.215476 2.499542 0.000000 9 H 3.103882 3.673182 3.944914 0.000000 10 H 3.673182 3.103882 1.803774 2.677071 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367630 1.494728 -0.477612 2 6 0 0.367630 0.637177 0.543458 3 6 0 -0.367630 -0.637177 0.543458 4 6 0 -0.367630 -1.494728 -0.477612 5 1 0 0.901709 2.433781 -0.462007 6 1 0 0.915849 0.844284 1.466985 7 1 0 -0.915849 -0.844284 1.466985 8 1 0 -0.901709 -2.433781 -0.462007 9 1 0 -0.170696 1.327607 -1.400052 10 1 0 0.170696 -1.327607 -1.400052 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4554952 5.6047832 4.6298881 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6201732695 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000000 0.000000 0.009921 Ang= 1.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=5.83D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464597117662E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 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 0.000748324 0.000243214 0.000155234 2 6 -0.000246774 -0.000149306 -0.000533169 3 6 0.000246774 -0.000149306 0.000533169 4 6 -0.000748324 0.000243214 -0.000155234 5 1 -0.000068460 0.000033220 0.000040792 6 1 -0.000035162 -0.000220558 -0.000033302 7 1 0.000035162 -0.000220558 0.000033302 8 1 0.000068460 0.000033220 -0.000040792 9 1 -0.000251254 0.000093429 0.000052587 10 1 0.000251254 0.000093429 -0.000052587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748324 RMS 0.000276136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703302 RMS 0.000244064 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.56D-05 DEPred=-1.44D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.2426D-01 3.9933D-01 Trust test= 1.09D+00 RLast= 1.33D-01 DXMaxT set to 3.99D-01 ITU= 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00097 0.02082 0.02178 0.02884 0.02909 Eigenvalues --- 0.02910 0.03192 0.11507 0.15999 0.16000 Eigenvalues --- 0.16000 0.16048 0.16349 0.22000 0.23163 Eigenvalues --- 0.33166 0.33251 0.34566 0.34654 0.35622 Eigenvalues --- 0.36051 0.40610 0.57666 0.81042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.36619254D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09964 -0.03734 -0.06229 Iteration 1 RMS(Cart)= 0.00415862 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 6.44D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 -0.00007 -0.00023 0.00008 -0.00015 2.51962 R2 2.04170 -0.00006 0.00020 -0.00023 -0.00003 2.04167 R3 2.04284 -0.00002 0.00060 0.00022 0.00082 2.04367 R4 2.78026 0.00008 0.00006 -0.00040 -0.00034 2.77993 R5 2.06693 -0.00021 0.00024 -0.00024 0.00000 2.06693 R6 2.51978 -0.00007 -0.00023 0.00008 -0.00015 2.51962 R7 2.06693 -0.00021 0.00024 -0.00024 0.00000 2.06693 R8 2.04170 -0.00006 0.00020 -0.00023 -0.00003 2.04167 R9 2.04284 -0.00002 0.00060 0.00022 0.00082 2.04367 A1 2.15067 0.00011 0.00006 0.00053 0.00058 2.15125 A2 2.15796 -0.00033 -0.00065 -0.00211 -0.00276 2.15520 A3 1.97453 0.00022 0.00059 0.00160 0.00219 1.97672 A4 2.16163 0.00070 -0.00009 0.00324 0.00315 2.16478 A5 2.12327 -0.00040 0.00014 -0.00199 -0.00185 2.12142 A6 1.99818 -0.00030 -0.00005 -0.00123 -0.00128 1.99691 A7 2.16163 0.00070 -0.00009 0.00324 0.00315 2.16478 A8 1.99818 -0.00030 -0.00005 -0.00123 -0.00128 1.99691 A9 2.12327 -0.00040 0.00014 -0.00199 -0.00185 2.12142 A10 2.15067 0.00011 0.00006 0.00053 0.00058 2.15125 A11 2.15796 -0.00033 -0.00065 -0.00211 -0.00276 2.15520 A12 1.97453 0.00022 0.00059 0.00160 0.00219 1.97672 D1 3.12809 0.00006 -0.00055 0.00203 0.00148 3.12957 D2 0.00261 0.00000 -0.00048 -0.00009 -0.00057 0.00204 D3 -0.00451 -0.00002 -0.00024 -0.00026 -0.00050 -0.00501 D4 -3.12999 -0.00007 -0.00018 -0.00237 -0.00255 -3.13254 D5 0.79478 -0.00005 0.00814 -0.01581 -0.00768 0.78710 D6 -2.36189 0.00000 0.00808 -0.01385 -0.00577 -2.36766 D7 -2.36189 0.00000 0.00808 -0.01385 -0.00577 -2.36766 D8 0.76463 0.00004 0.00802 -0.01188 -0.00386 0.76077 D9 3.12809 0.00006 -0.00055 0.00203 0.00148 3.12957 D10 -0.00451 -0.00002 -0.00024 -0.00026 -0.00050 -0.00501 D11 0.00261 0.00000 -0.00048 -0.00009 -0.00057 0.00204 D12 -3.12999 -0.00007 -0.00018 -0.00237 -0.00255 -3.13254 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.010451 0.001800 NO RMS Displacement 0.004167 0.001200 NO Predicted change in Energy=-5.355760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534824 -0.480247 -0.139487 2 6 0 0.722592 0.540233 0.137387 3 6 0 -0.722592 0.540233 -0.137387 4 6 0 -1.534824 -0.480247 0.139487 5 1 0 2.596894 -0.462613 0.057925 6 1 0 1.097658 1.465010 0.585106 7 1 0 -1.097658 1.465010 -0.585106 8 1 0 -2.596894 -0.462613 -0.057925 9 1 0 1.199339 -1.404846 -0.589071 10 1 0 -1.199339 -1.404846 0.589071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333327 0.000000 3 C 2.477360 1.471073 0.000000 4 C 3.082299 2.477360 1.333327 0.000000 5 H 1.080405 2.127210 3.473159 4.132561 0.000000 6 H 2.121362 1.093773 2.165761 3.303418 2.498271 7 H 3.303418 2.165761 1.093773 2.121362 4.216508 8 H 4.132561 3.473159 2.127210 1.080405 5.195079 9 H 1.081461 2.130343 2.771492 2.976799 1.805426 10 H 2.976799 2.771492 2.130343 1.081461 3.947316 6 7 8 9 10 6 H 0.000000 7 H 2.487732 0.000000 8 H 4.216508 2.498271 0.000000 9 H 3.102435 3.675906 3.947316 0.000000 10 H 3.675906 3.102435 1.805426 2.672392 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363184 1.497745 -0.477412 2 6 0 0.363184 0.639618 0.543069 3 6 0 -0.363184 -0.639618 0.543069 4 6 0 -0.363184 -1.497745 -0.477412 5 1 0 0.892715 2.439318 -0.459778 6 1 0 0.907973 0.850169 1.467846 7 1 0 -0.907973 -0.850169 1.467846 8 1 0 -0.892715 -2.439318 -0.459778 9 1 0 -0.170600 1.325261 -1.402010 10 1 0 0.170600 -1.325261 -1.402010 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4995745 5.5963463 4.6223131 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6127887280 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001961 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=5.99D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464533713938E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.0035 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 0.000290739 -0.000139948 0.000047325 2 6 -0.000183096 0.000027763 -0.000093508 3 6 0.000183096 0.000027763 0.000093508 4 6 -0.000290739 -0.000139948 -0.000047325 5 1 -0.000131408 0.000007359 -0.000046167 6 1 -0.000016179 -0.000065093 -0.000048412 7 1 0.000016179 -0.000065093 0.000048412 8 1 0.000131408 0.000007359 0.000046167 9 1 0.000029072 0.000169920 0.000056744 10 1 -0.000029072 0.000169920 -0.000056744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290739 RMS 0.000117934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265021 RMS 0.000102332 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -6.34D-06 DEPred=-5.36D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 6.7159D-01 4.4063D-02 Trust test= 1.18D+00 RLast= 1.47D-02 DXMaxT set to 3.99D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00093 0.02081 0.02215 0.02841 0.02909 Eigenvalues --- 0.02910 0.03337 0.10877 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16344 0.19612 0.22000 Eigenvalues --- 0.30179 0.33166 0.34217 0.34654 0.35622 Eigenvalues --- 0.36279 0.41610 0.57666 0.80870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.80409304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36444 -0.36483 -0.07801 0.07840 Iteration 1 RMS(Cart)= 0.00555815 RMS(Int)= 0.00001475 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.07D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51962 0.00007 0.00022 -0.00007 0.00014 2.51977 R2 2.04167 -0.00014 -0.00024 -0.00024 -0.00048 2.04119 R3 2.04367 -0.00018 -0.00039 -0.00001 -0.00041 2.04326 R4 2.77993 -0.00003 -0.00010 -0.00037 -0.00047 2.77945 R5 2.06693 -0.00008 -0.00043 0.00032 -0.00010 2.06683 R6 2.51962 0.00007 0.00022 -0.00007 0.00014 2.51977 R7 2.06693 -0.00008 -0.00043 0.00032 -0.00010 2.06683 R8 2.04167 -0.00014 -0.00024 -0.00024 -0.00048 2.04119 R9 2.04367 -0.00018 -0.00039 -0.00001 -0.00041 2.04326 A1 2.15125 0.00002 0.00033 -0.00024 0.00009 2.15134 A2 2.15520 -0.00004 -0.00061 -0.00002 -0.00063 2.15457 A3 1.97672 0.00002 0.00029 0.00024 0.00053 1.97725 A4 2.16478 0.00027 0.00130 0.00070 0.00200 2.16678 A5 2.12142 -0.00014 -0.00075 -0.00050 -0.00125 2.12017 A6 1.99691 -0.00012 -0.00054 -0.00022 -0.00076 1.99615 A7 2.16478 0.00027 0.00130 0.00070 0.00200 2.16678 A8 1.99691 -0.00012 -0.00054 -0.00022 -0.00076 1.99615 A9 2.12142 -0.00014 -0.00075 -0.00050 -0.00125 2.12017 A10 2.15125 0.00002 0.00033 -0.00024 0.00009 2.15134 A11 2.15520 -0.00004 -0.00061 -0.00002 -0.00063 2.15457 A12 1.97672 0.00002 0.00029 0.00024 0.00053 1.97725 D1 3.12957 -0.00003 0.00076 -0.00211 -0.00135 3.12822 D2 0.00204 -0.00001 0.00025 -0.00074 -0.00049 0.00155 D3 -0.00501 0.00001 0.00009 0.00023 0.00033 -0.00469 D4 -3.13254 0.00002 -0.00042 0.00160 0.00118 -3.13136 D5 0.78710 0.00001 -0.00445 -0.00530 -0.00974 0.77736 D6 -2.36766 0.00000 -0.00397 -0.00658 -0.01055 -2.37821 D7 -2.36766 0.00000 -0.00397 -0.00658 -0.01055 -2.37821 D8 0.76077 -0.00002 -0.00350 -0.00786 -0.01136 0.74941 D9 3.12957 -0.00003 0.00076 -0.00211 -0.00135 3.12822 D10 -0.00501 0.00001 0.00009 0.00023 0.00033 -0.00469 D11 0.00204 -0.00001 0.00025 -0.00074 -0.00049 0.00155 D12 -3.13254 0.00002 -0.00042 0.00160 0.00118 -3.13136 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.014717 0.001800 NO RMS Displacement 0.005560 0.001200 NO Predicted change in Energy=-1.084685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535566 -0.481064 -0.137244 2 6 0 0.722787 0.540144 0.135681 3 6 0 -0.722787 0.540144 -0.135681 4 6 0 -1.535566 -0.481064 0.137244 5 1 0 2.597881 -0.461095 0.057214 6 1 0 1.099080 1.467279 0.577318 7 1 0 -1.099080 1.467279 -0.577318 8 1 0 -2.597881 -0.461095 -0.057214 9 1 0 1.199704 -1.407726 -0.581749 10 1 0 -1.199704 -1.407726 0.581749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333403 0.000000 3 C 2.478513 1.470823 0.000000 4 C 3.083375 2.478513 1.333403 0.000000 5 H 1.080150 2.127114 3.473690 4.134270 0.000000 6 H 2.120651 1.093719 2.164982 3.306216 2.497106 7 H 3.306216 2.164982 1.093719 2.120651 4.217674 8 H 4.134270 3.473690 2.127114 1.080150 5.197022 9 H 1.081246 2.129872 2.772931 2.976132 1.805349 10 H 2.976132 2.772931 2.129872 1.081246 3.948785 6 7 8 9 10 6 H 0.000000 7 H 2.482960 0.000000 8 H 4.217674 2.497106 0.000000 9 H 3.101487 3.681044 3.948785 0.000000 10 H 3.681044 3.101487 1.805349 2.666625 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358704 1.499377 -0.477926 2 6 0 0.358704 0.641998 0.543281 3 6 0 -0.358704 -0.641998 0.543281 4 6 0 -0.358704 -1.499377 -0.477926 5 1 0 0.881208 2.444531 -0.457957 6 1 0 0.897152 0.858133 1.470417 7 1 0 -0.897152 -0.858133 1.470417 8 1 0 -0.881208 -2.444531 -0.457957 9 1 0 -0.169592 1.322483 -1.404589 10 1 0 0.169592 -1.322483 -1.404589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131410 5.5952267 4.6172175 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108826076 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002076 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=9.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464523306549E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-08 -V/T= 1.0035 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 0.000015234 -0.000047562 -0.000078332 2 6 -0.000037720 0.000024704 -0.000044877 3 6 0.000037720 0.000024704 0.000044877 4 6 -0.000015234 -0.000047562 0.000078332 5 1 -0.000028082 -0.000014938 0.000018519 6 1 0.000005937 0.000012887 0.000027908 7 1 -0.000005937 0.000012887 -0.000027908 8 1 0.000028082 -0.000014938 -0.000018519 9 1 0.000031861 0.000024909 0.000041692 10 1 -0.000031861 0.000024909 -0.000041692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078332 RMS 0.000035010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048385 RMS 0.000023808 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -1.04D-06 DEPred=-1.08D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 6.7159D-01 6.4940D-02 Trust test= 9.59D-01 RLast= 2.16D-02 DXMaxT set to 3.99D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00090 0.02081 0.02227 0.02895 0.02909 Eigenvalues --- 0.02910 0.03688 0.10834 0.15999 0.16000 Eigenvalues --- 0.16000 0.16184 0.16318 0.17630 0.22000 Eigenvalues --- 0.29590 0.33166 0.34633 0.34654 0.35622 Eigenvalues --- 0.36198 0.41490 0.57666 0.81317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.75990424D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72185 0.40491 -0.14452 -0.01793 0.03570 Iteration 1 RMS(Cart)= 0.00046946 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.40D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51977 0.00004 0.00007 -0.00001 0.00005 2.51982 R2 2.04119 -0.00002 0.00002 -0.00009 -0.00007 2.04112 R3 2.04326 -0.00005 -0.00011 -0.00007 -0.00017 2.04309 R4 2.77945 -0.00002 0.00008 -0.00010 -0.00002 2.77944 R5 2.06683 0.00002 -0.00015 0.00016 0.00001 2.06684 R6 2.51977 0.00004 0.00007 -0.00001 0.00005 2.51982 R7 2.06683 0.00002 -0.00015 0.00016 0.00001 2.06684 R8 2.04119 -0.00002 0.00002 -0.00009 -0.00007 2.04112 R9 2.04326 -0.00005 -0.00011 -0.00007 -0.00017 2.04309 A1 2.15134 -0.00001 0.00008 -0.00010 -0.00003 2.15131 A2 2.15457 0.00003 0.00006 0.00011 0.00018 2.15475 A3 1.97725 -0.00002 -0.00013 -0.00001 -0.00014 1.97710 A4 2.16678 0.00000 -0.00009 0.00008 -0.00001 2.16677 A5 2.12017 0.00000 0.00006 -0.00005 0.00001 2.12018 A6 1.99615 0.00000 0.00003 -0.00003 0.00001 1.99615 A7 2.16678 0.00000 -0.00009 0.00008 -0.00001 2.16677 A8 1.99615 0.00000 0.00003 -0.00003 0.00001 1.99615 A9 2.12017 0.00000 0.00006 -0.00005 0.00001 2.12018 A10 2.15134 -0.00001 0.00008 -0.00010 -0.00003 2.15131 A11 2.15457 0.00003 0.00006 0.00011 0.00018 2.15475 A12 1.97725 -0.00002 -0.00013 -0.00001 -0.00014 1.97710 D1 3.12822 0.00003 0.00073 0.00004 0.00077 3.12899 D2 0.00155 0.00001 0.00029 -0.00005 0.00025 0.00180 D3 -0.00469 -0.00001 -0.00002 -0.00010 -0.00013 -0.00481 D4 -3.13136 -0.00003 -0.00046 -0.00019 -0.00065 -3.13201 D5 0.77736 -0.00002 -0.00022 0.00078 0.00056 0.77791 D6 -2.37821 0.00000 0.00018 0.00086 0.00105 -2.37716 D7 -2.37821 0.00000 0.00018 0.00086 0.00105 -2.37716 D8 0.74941 0.00002 0.00059 0.00095 0.00154 0.75095 D9 3.12822 0.00003 0.00073 0.00004 0.00077 3.12899 D10 -0.00469 -0.00001 -0.00002 -0.00010 -0.00013 -0.00481 D11 0.00155 0.00001 0.00029 -0.00005 0.00025 0.00180 D12 -3.13136 -0.00003 -0.00046 -0.00019 -0.00065 -3.13201 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-9.373731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0812 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0802 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2628 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4477 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1475 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4766 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3709 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1475 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3709 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4766 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.2628 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.4477 -DE/DX = 0.0 ! ! A12 A(8,4,10) 113.2879 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2338 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0888 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.2685 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.4135 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.5392 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -136.2613 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -136.2613 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 42.9382 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.2338 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -0.2685 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0888 -DE/DX = 0.0 ! ! D12 D(7,3,4,10) -179.4135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535566 -0.481064 -0.137244 2 6 0 0.722787 0.540144 0.135681 3 6 0 -0.722787 0.540144 -0.135681 4 6 0 -1.535566 -0.481064 0.137244 5 1 0 2.597881 -0.461095 0.057214 6 1 0 1.099080 1.467279 0.577318 7 1 0 -1.099080 1.467279 -0.577318 8 1 0 -2.597881 -0.461095 -0.057214 9 1 0 1.199704 -1.407726 -0.581749 10 1 0 -1.199704 -1.407726 0.581749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333403 0.000000 3 C 2.478513 1.470823 0.000000 4 C 3.083375 2.478513 1.333403 0.000000 5 H 1.080150 2.127114 3.473690 4.134270 0.000000 6 H 2.120651 1.093719 2.164982 3.306216 2.497106 7 H 3.306216 2.164982 1.093719 2.120651 4.217674 8 H 4.134270 3.473690 2.127114 1.080150 5.197022 9 H 1.081246 2.129872 2.772931 2.976132 1.805349 10 H 2.976132 2.772931 2.129872 1.081246 3.948785 6 7 8 9 10 6 H 0.000000 7 H 2.482960 0.000000 8 H 4.217674 2.497106 0.000000 9 H 3.101487 3.681044 3.948785 0.000000 10 H 3.681044 3.101487 1.805349 2.666625 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358704 1.499377 -0.477926 2 6 0 0.358704 0.641998 0.543281 3 6 0 -0.358704 -0.641998 0.543281 4 6 0 -0.358704 -1.499377 -0.477926 5 1 0 0.881208 2.444531 -0.457957 6 1 0 0.897152 0.858133 1.470417 7 1 0 -0.897152 -0.858133 1.470417 8 1 0 -0.881208 -2.444531 -0.457957 9 1 0 -0.169592 1.322483 -1.404589 10 1 0 0.169592 -1.322483 -1.404589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131410 5.5952267 4.6172175 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80281 -0.68309 -0.61426 Alpha occ. eigenvalues -- -0.54481 -0.53667 -0.47181 -0.43499 -0.41340 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01943 0.06362 0.15997 0.19573 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21754 0.23287 0.23333 0.23587 Alpha virt. eigenvalues -- 0.24261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80281 -0.68309 -0.61426 1 1 C 1S 0.36780 0.47756 0.37312 -0.22782 0.04139 2 1PX -0.01366 0.01787 0.01341 0.07389 0.19346 3 1PY -0.11813 -0.03546 0.10679 -0.15856 0.30456 4 1PZ 0.10341 0.09713 -0.13102 0.29624 0.14086 5 2 C 1S 0.50840 0.32409 -0.28402 0.30963 -0.00230 6 1PX -0.05399 0.05402 0.05735 0.16689 0.19878 7 1PY -0.03999 0.22020 0.22554 0.10103 0.24317 8 1PZ -0.08924 -0.10313 -0.23141 0.13402 0.30510 9 3 C 1S 0.50840 -0.32409 -0.28402 -0.30963 -0.00230 10 1PX 0.05399 0.05402 -0.05735 0.16689 -0.19878 11 1PY 0.03999 0.22020 -0.22554 0.10103 -0.24317 12 1PZ -0.08924 0.10313 -0.23141 -0.13402 0.30510 13 4 C 1S 0.36780 -0.47756 0.37312 0.22782 0.04139 14 1PX 0.01366 0.01787 -0.01341 0.07389 -0.19346 15 1PY 0.11813 -0.03546 -0.10679 -0.15856 -0.30456 16 1PZ 0.10341 -0.09713 -0.13102 -0.29624 0.14086 17 5 H 1S 0.12213 0.21091 0.22883 -0.17472 0.25334 18 6 H 1S 0.18137 0.13803 -0.19879 0.27754 0.26567 19 7 H 1S 0.18137 -0.13803 -0.19879 -0.27754 0.26567 20 8 H 1S 0.12213 -0.21091 0.22883 0.17472 0.25334 21 9 H 1S 0.14536 0.17411 0.22753 -0.26514 -0.14751 22 10 H 1S 0.14536 -0.17411 0.22753 0.26514 -0.14751 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53667 -0.47181 -0.43499 -0.41340 1 1 C 1S -0.01899 -0.01253 0.01536 0.00803 0.04590 2 1PX 0.11183 0.27729 0.13890 -0.21355 0.36593 3 1PY -0.19838 0.38364 0.15787 -0.25925 -0.26295 4 1PZ 0.40278 -0.07117 0.38452 -0.11581 -0.06696 5 2 C 1S 0.00869 -0.05358 -0.08174 -0.05080 -0.02540 6 1PX 0.09201 0.22332 -0.22092 0.22495 0.34715 7 1PY 0.29659 -0.11531 0.13175 0.34978 -0.19731 8 1PZ -0.30624 0.24144 -0.20698 0.14847 -0.32655 9 3 C 1S 0.00869 0.05358 0.08174 -0.05080 0.02540 10 1PX -0.09201 0.22332 -0.22092 -0.22495 0.34715 11 1PY -0.29659 -0.11531 0.13175 -0.34978 -0.19731 12 1PZ -0.30624 -0.24144 0.20698 0.14847 0.32655 13 4 C 1S -0.01899 0.01253 -0.01536 0.00803 -0.04590 14 1PX -0.11183 0.27729 0.13890 0.21355 0.36593 15 1PY 0.19838 0.38364 0.15787 0.25925 -0.26295 16 1PZ 0.40278 0.07117 -0.38452 -0.11581 0.06696 17 5 H 1S -0.09523 0.32556 0.17117 -0.27258 -0.01832 18 6 H 1S -0.11283 0.17831 -0.25747 0.23391 -0.14539 19 7 H 1S -0.11283 -0.17831 0.25747 0.23391 0.14539 20 8 H 1S -0.09523 -0.32556 -0.17117 -0.27258 0.01832 21 9 H 1S -0.27103 -0.09270 -0.31051 0.21709 -0.04654 22 10 H 1S -0.27103 0.09270 0.31051 0.21709 0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01943 0.06362 0.15997 0.19573 1 1 C 1S -0.02257 -0.02383 -0.03310 0.00373 -0.08183 2 1PX 0.45081 0.43639 -0.36007 0.06953 -0.08112 3 1PY -0.21362 -0.21564 0.22294 0.12084 0.04365 4 1PZ -0.23462 -0.23106 0.13200 0.00099 -0.29760 5 2 C 1S 0.00553 0.00890 0.00694 -0.27195 -0.03593 6 1PX 0.37727 -0.36938 0.44409 0.28670 -0.17849 7 1PY -0.19281 0.20480 -0.23353 0.51424 0.10276 8 1PZ -0.11046 0.16848 -0.21590 0.02105 -0.35071 9 3 C 1S 0.00553 -0.00890 0.00694 0.27195 -0.03593 10 1PX -0.37727 -0.36938 -0.44409 0.28670 0.17849 11 1PY 0.19281 0.20480 0.23353 0.51424 -0.10276 12 1PZ -0.11046 -0.16848 -0.21590 -0.02105 -0.35071 13 4 C 1S -0.02257 0.02383 -0.03310 -0.00373 -0.08183 14 1PX -0.45081 0.43639 0.36007 0.06953 0.08112 15 1PY 0.21362 -0.21564 -0.22294 0.12084 -0.04365 16 1PZ -0.23462 0.23106 0.13200 -0.00099 -0.29760 17 5 H 1S 0.01040 0.00724 0.01039 -0.21662 0.08767 18 6 H 1S 0.06044 0.04697 0.05998 -0.05914 0.39821 19 7 H 1S 0.06044 -0.04697 0.05998 0.05914 0.39821 20 8 H 1S 0.01040 -0.00724 0.01039 0.21662 0.08767 21 9 H 1S 0.00854 -0.00163 -0.00252 0.09534 -0.25157 22 10 H 1S 0.00854 0.00163 -0.00252 -0.09534 -0.25157 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21754 0.23287 0.23333 1 1 C 1S 0.07908 -0.19056 -0.09207 -0.17779 0.40855 2 1PX -0.12680 -0.04311 0.17385 -0.20883 0.08809 3 1PY -0.04362 0.25089 0.40947 -0.32325 0.09683 4 1PZ -0.18373 -0.36047 -0.12664 -0.07849 0.09028 5 2 C 1S -0.24395 0.39159 0.26626 -0.04284 -0.23099 6 1PX -0.06063 0.01402 0.00965 0.15005 -0.06813 7 1PY 0.06957 0.15448 0.18113 0.18634 -0.19294 8 1PZ -0.29932 -0.22416 -0.14653 0.12013 0.04020 9 3 C 1S 0.24395 -0.39159 0.26626 0.04284 -0.23099 10 1PX -0.06063 0.01402 -0.00965 0.15005 0.06813 11 1PY 0.06957 0.15448 -0.18113 0.18634 0.19294 12 1PZ 0.29932 0.22416 -0.14653 -0.12013 0.04020 13 4 C 1S -0.07908 0.19056 -0.09207 0.17779 0.40855 14 1PX -0.12680 -0.04311 -0.17385 -0.20883 -0.08809 15 1PY -0.04362 0.25089 -0.40947 -0.32325 -0.09683 16 1PZ 0.18373 0.36047 -0.12664 0.07849 0.09028 17 5 H 1S 0.04501 -0.02385 -0.35006 0.45985 -0.39272 18 6 H 1S 0.43641 -0.15198 -0.10868 -0.14928 0.18186 19 7 H 1S -0.43641 0.15198 -0.10868 0.14928 0.18186 20 8 H 1S -0.04501 0.02385 -0.35006 -0.45985 -0.39272 21 9 H 1S -0.30316 -0.13276 0.13410 -0.08297 -0.15380 22 10 H 1S 0.30316 0.13276 0.13410 0.08297 -0.15380 21 22 V V Eigenvalues -- 0.23587 0.24261 1 1 C 1S -0.19916 -0.37786 2 1PX 0.16325 0.08557 3 1PY 0.03222 0.04377 4 1PZ 0.30238 0.14885 5 2 C 1S -0.18052 -0.01334 6 1PX -0.13810 -0.07079 7 1PY -0.07604 0.04373 8 1PZ -0.15708 -0.28378 9 3 C 1S -0.18052 0.01334 10 1PX 0.13810 -0.07079 11 1PY 0.07604 0.04373 12 1PZ -0.15708 0.28378 13 4 C 1S -0.19916 0.37786 14 1PX -0.16325 0.08557 15 1PY -0.03222 0.04377 16 1PZ 0.30238 -0.14885 17 5 H 1S 0.02229 0.16832 18 6 H 1S 0.28080 0.20775 19 7 H 1S 0.28080 -0.20775 20 8 H 1S 0.02229 -0.16832 21 9 H 1S 0.42397 0.40830 22 10 H 1S 0.42397 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11923 2 1PX 0.00227 1.07000 3 1PY 0.04049 0.03716 1.07592 4 1PZ -0.05137 0.04177 0.03505 1.06597 5 2 C 1S 0.32541 -0.00744 -0.33637 0.38966 1.10585 6 1PX -0.00233 0.68772 -0.30596 -0.26401 0.02744 7 1PY 0.31518 -0.30461 -0.00168 0.49630 0.00372 8 1PZ -0.39604 -0.26369 0.50567 -0.19156 0.05837 9 3 C 1S -0.00452 0.01989 0.01309 0.00052 0.26145 10 1PX -0.00758 -0.00145 0.03052 -0.01360 0.23838 11 1PY -0.00898 0.00672 0.02015 -0.00272 0.40854 12 1PZ 0.00787 0.02925 -0.00723 -0.01068 -0.02301 13 4 C 1S -0.01064 -0.02636 0.02155 0.01815 -0.00452 14 1PX 0.02636 -0.12655 0.04180 0.08942 -0.01989 15 1PY -0.02155 0.04180 -0.00535 -0.03268 -0.01309 16 1PZ 0.01815 -0.08942 0.03268 0.04759 0.00052 17 5 H 1S 0.55682 0.40174 0.70293 0.04341 -0.01424 18 6 H 1S -0.00798 -0.01123 0.00836 -0.02166 0.56276 19 7 H 1S 0.03272 0.05496 -0.06000 0.00367 -0.02065 20 8 H 1S 0.00388 0.00892 -0.00492 -0.00699 0.05261 21 9 H 1S 0.55352 -0.40527 -0.15723 -0.68637 0.00429 22 10 H 1S 0.00229 0.00411 -0.01131 -0.00110 -0.01916 6 7 8 9 10 6 1PX 0.99415 7 1PY 0.00412 0.97473 8 1PZ 0.03764 0.01624 1.03800 9 3 C 1S -0.23838 -0.40854 -0.02301 1.10585 10 1PX 0.00569 -0.38251 -0.02533 -0.02744 0.99415 11 1PY -0.38251 -0.46162 -0.01564 -0.00372 0.00412 12 1PZ 0.02533 0.01564 0.09252 0.05837 -0.03764 13 4 C 1S 0.00758 0.00898 0.00787 0.32541 0.00233 14 1PX -0.00145 0.00672 -0.02925 0.00744 0.68772 15 1PY 0.03052 0.02015 0.00723 0.33637 -0.30596 16 1PZ 0.01360 0.00272 -0.01068 0.38966 0.26401 17 5 H 1S 0.00300 0.00032 0.00994 0.05261 0.04005 18 6 H 1S 0.39332 0.16370 0.68052 -0.02065 0.00668 19 7 H 1S -0.00668 0.03315 0.01340 0.56276 -0.39332 20 8 H 1S -0.04005 -0.06934 -0.00601 -0.01424 -0.00300 21 9 H 1S -0.00021 -0.01190 0.01452 -0.01916 -0.01219 22 10 H 1S 0.01219 0.02605 0.00012 0.00429 0.00021 11 12 13 14 15 11 1PY 0.97473 12 1PZ -0.01624 1.03800 13 4 C 1S -0.31518 -0.39604 1.11923 14 1PX -0.30461 0.26369 -0.00227 1.07000 15 1PY -0.00168 -0.50567 -0.04049 0.03716 1.07592 16 1PZ -0.49630 -0.19156 -0.05137 -0.04177 -0.03505 17 5 H 1S 0.06934 -0.00601 0.00388 -0.00892 0.00492 18 6 H 1S -0.03315 0.01340 0.03272 -0.05496 0.06000 19 7 H 1S -0.16370 0.68052 -0.00798 0.01123 -0.00836 20 8 H 1S -0.00032 0.00994 0.55682 -0.40174 -0.70293 21 9 H 1S -0.02605 0.00012 0.00229 -0.00411 0.01131 22 10 H 1S 0.01190 0.01452 0.55352 0.40527 0.15723 16 17 18 19 20 16 1PZ 1.06597 17 5 H 1S -0.00699 0.85115 18 6 H 1S 0.00367 -0.02231 0.85879 19 7 H 1S -0.02166 -0.01136 -0.00242 0.85879 20 8 H 1S 0.04341 0.00860 -0.01136 -0.02231 0.85115 21 9 H 1S -0.00110 -0.00051 0.08891 0.00638 -0.00279 22 10 H 1S -0.68637 -0.00279 0.00638 0.08891 -0.00051 21 22 21 9 H 1S 0.84621 22 10 H 1S 0.01506 0.84621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11923 2 1PX 0.00000 1.07000 3 1PY 0.00000 0.00000 1.07592 4 1PZ 0.00000 0.00000 0.00000 1.06597 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99415 7 1PY 0.00000 0.97473 8 1PZ 0.00000 0.00000 1.03800 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99415 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97473 12 1PZ 0.00000 1.03800 13 4 C 1S 0.00000 0.00000 1.11923 14 1PX 0.00000 0.00000 0.00000 1.07000 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07592 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06597 17 5 H 1S 0.00000 0.85115 18 6 H 1S 0.00000 0.00000 0.85879 19 7 H 1S 0.00000 0.00000 0.00000 0.85879 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 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 0.84621 22 10 H 1S 0.00000 0.84621 Gross orbital populations: 1 1 1 C 1S 1.11923 2 1PX 1.07000 3 1PY 1.07592 4 1PZ 1.06597 5 2 C 1S 1.10585 6 1PX 0.99415 7 1PY 0.97473 8 1PZ 1.03800 9 3 C 1S 1.10585 10 1PX 0.99415 11 1PY 0.97473 12 1PZ 1.03800 13 4 C 1S 1.11923 14 1PX 1.07000 15 1PY 1.07592 16 1PZ 1.06597 17 5 H 1S 0.85115 18 6 H 1S 0.85879 19 7 H 1S 0.85879 20 8 H 1S 0.85115 21 9 H 1S 0.84621 22 10 H 1S 0.84621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851149 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858787 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858787 0.000000 0.000000 0.000000 8 H 0.000000 0.851149 0.000000 0.000000 9 H 0.000000 0.000000 0.846211 0.000000 10 H 0.000000 0.000000 0.000000 0.846211 Mulliken charges: 1 1 C -0.331117 2 C -0.112736 3 C -0.112736 4 C -0.331117 5 H 0.148851 6 H 0.141213 7 H 0.141213 8 H 0.148851 9 H 0.153789 10 H 0.153789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028478 2 C 0.028478 3 C 0.028478 4 C -0.028478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1430 Tot= 0.1430 N-N= 7.061088260756D+01 E-N=-1.143423717535D+02 KE=-1.311225603565D+01 Symmetry A KE=-7.239500928812D+00 Symmetry B KE=-5.872755106834D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034313 -1.013623 2 O -0.941997 -0.919919 3 O -0.802805 -0.789228 4 O -0.683088 -0.673556 5 O -0.614257 -0.577744 6 O -0.544808 -0.475387 7 O -0.536673 -0.498284 8 O -0.471808 -0.460809 9 O -0.434991 -0.423359 10 O -0.413396 -0.383810 11 O -0.358980 -0.340409 12 V 0.019426 -0.241458 13 V 0.063623 -0.213449 14 V 0.159972 -0.164515 15 V 0.195733 -0.190148 16 V 0.210850 -0.215463 17 V 0.214470 -0.145469 18 V 0.217537 -0.160834 19 V 0.232867 -0.178424 20 V 0.233331 -0.205746 21 V 0.235875 -0.192118 22 V 0.242614 -0.194958 Total kinetic energy from orbitals=-1.311225603565D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C4H6|SPK15|23-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||butadiene2_PM6||0,1|C,1.535566396,-0.4810636917,-0.1372438975|C, 0.7227865612,0.5401435828,0.1356811686|C,-0.7227865612,0.5401435828,-0 .1356811686|C,-1.535566396,-0.4810636917,0.1372438975|H,2.5978810175,- 0.4610947075,0.0572140649|H,1.0990796985,1.4672792748,0.5773182961|H,- 1.0990796985,1.4672792748,-0.5773182961|H,-2.5978810175,-0.4610947075, -0.0572140649|H,1.1997041008,-1.4077264643,-0.5817492552|H,-1.19970410 08,-1.4077264643,0.5817492552||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0464523|RMSD=7.154e-009|RMSF=3.501e-005|Dipole=0.,0.0562537,0.|PG=C02 [X(C4H6)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 3 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:17:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.chk" -------------- butadiene2_PM6 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.535566396,-0.4810636917,-0.1372438975 C,0,0.7227865612,0.5401435828,0.1356811686 C,0,-0.7227865612,0.5401435828,-0.1356811686 C,0,-1.535566396,-0.4810636917,0.1372438975 H,0,2.5978810175,-0.4610947075,0.0572140649 H,0,1.0990796985,1.4672792748,0.5773182961 H,0,-1.0990796985,1.4672792748,-0.5773182961 H,0,-2.5978810175,-0.4610947075,-0.0572140649 H,0,1.1997041008,-1.4077264643,-0.5817492552 H,0,-1.1997041008,-1.4077264643,0.5817492552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0812 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4708 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0802 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.2628 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.4477 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.2879 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1475 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.4766 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.3709 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1475 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.3709 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4766 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.2628 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.4477 calculate D2E/DX2 analytically ! ! A12 A(8,4,10) 113.2879 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.2338 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.0888 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -0.2685 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -179.4135 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 44.5392 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -136.2613 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -136.2613 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 42.9382 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) 179.2338 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) -0.2685 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,8) 0.0888 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,10) -179.4135 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535566 -0.481064 -0.137244 2 6 0 0.722787 0.540144 0.135681 3 6 0 -0.722787 0.540144 -0.135681 4 6 0 -1.535566 -0.481064 0.137244 5 1 0 2.597881 -0.461095 0.057214 6 1 0 1.099080 1.467279 0.577318 7 1 0 -1.099080 1.467279 -0.577318 8 1 0 -2.597881 -0.461095 -0.057214 9 1 0 1.199704 -1.407726 -0.581749 10 1 0 -1.199704 -1.407726 0.581749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333403 0.000000 3 C 2.478513 1.470823 0.000000 4 C 3.083375 2.478513 1.333403 0.000000 5 H 1.080150 2.127114 3.473690 4.134270 0.000000 6 H 2.120651 1.093719 2.164982 3.306216 2.497106 7 H 3.306216 2.164982 1.093719 2.120651 4.217674 8 H 4.134270 3.473690 2.127114 1.080150 5.197022 9 H 1.081246 2.129872 2.772931 2.976132 1.805349 10 H 2.976132 2.772931 2.129872 1.081246 3.948785 6 7 8 9 10 6 H 0.000000 7 H 2.482960 0.000000 8 H 4.217674 2.497106 0.000000 9 H 3.101487 3.681044 3.948785 0.000000 10 H 3.681044 3.101487 1.805349 2.666625 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358704 1.499377 -0.477926 2 6 0 0.358704 0.641998 0.543281 3 6 0 -0.358704 -0.641998 0.543281 4 6 0 -0.358704 -1.499377 -0.477926 5 1 0 0.881208 2.444531 -0.457957 6 1 0 0.897152 0.858133 1.470417 7 1 0 -0.897152 -0.858133 1.470417 8 1 0 -0.881208 -2.444531 -0.457957 9 1 0 -0.169592 1.322483 -1.404589 10 1 0 0.169592 -1.322483 -1.404589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131410 5.5952267 4.6172175 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.677852602424 2.833411893645 -0.903149607740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.677852602424 1.213199948647 1.026652466038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.677852602424 -1.213199948647 1.026652466038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.677852602424 -2.833411893645 -0.903149607740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.665241447326 4.619494189586 -0.865413696370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.695370640248 1.621635842253 2.778685011936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.695370640248 -1.621635842253 2.778685011936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.665241447326 -4.619494189586 -0.865413696370 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 -0.320482618181 2.499130228673 -2.654288465354 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 0.320482618181 -2.499130228673 -2.654288465354 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108826076 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene2 Min PM6.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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523306548E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.43D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.32D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=6.00D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.03D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.15D-09 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80281 -0.68309 -0.61426 Alpha occ. eigenvalues -- -0.54481 -0.53667 -0.47181 -0.43499 -0.41340 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01943 0.06362 0.15997 0.19573 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21754 0.23287 0.23333 0.23587 Alpha virt. eigenvalues -- 0.24261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80281 -0.68309 -0.61426 1 1 C 1S 0.36780 0.47756 0.37312 -0.22782 0.04139 2 1PX -0.01366 0.01787 0.01341 0.07389 0.19346 3 1PY -0.11813 -0.03546 0.10679 -0.15856 0.30456 4 1PZ 0.10341 0.09713 -0.13102 0.29624 0.14086 5 2 C 1S 0.50840 0.32409 -0.28402 0.30963 -0.00230 6 1PX -0.05399 0.05402 0.05735 0.16689 0.19878 7 1PY -0.03999 0.22020 0.22554 0.10103 0.24317 8 1PZ -0.08924 -0.10313 -0.23141 0.13402 0.30510 9 3 C 1S 0.50840 -0.32409 -0.28402 -0.30963 -0.00230 10 1PX 0.05399 0.05402 -0.05735 0.16689 -0.19878 11 1PY 0.03999 0.22020 -0.22554 0.10103 -0.24317 12 1PZ -0.08924 0.10313 -0.23141 -0.13402 0.30510 13 4 C 1S 0.36780 -0.47756 0.37312 0.22782 0.04139 14 1PX 0.01366 0.01787 -0.01341 0.07389 -0.19346 15 1PY 0.11813 -0.03546 -0.10679 -0.15856 -0.30456 16 1PZ 0.10341 -0.09713 -0.13102 -0.29624 0.14086 17 5 H 1S 0.12213 0.21091 0.22883 -0.17472 0.25334 18 6 H 1S 0.18137 0.13803 -0.19879 0.27754 0.26567 19 7 H 1S 0.18137 -0.13803 -0.19879 -0.27754 0.26567 20 8 H 1S 0.12213 -0.21091 0.22883 0.17472 0.25334 21 9 H 1S 0.14536 0.17411 0.22753 -0.26514 -0.14751 22 10 H 1S 0.14536 -0.17411 0.22753 0.26514 -0.14751 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53667 -0.47181 -0.43499 -0.41340 1 1 C 1S -0.01899 -0.01253 0.01536 0.00803 0.04590 2 1PX 0.11183 0.27729 0.13890 -0.21355 0.36593 3 1PY -0.19838 0.38364 0.15787 -0.25925 -0.26295 4 1PZ 0.40278 -0.07117 0.38452 -0.11581 -0.06696 5 2 C 1S 0.00869 -0.05358 -0.08174 -0.05080 -0.02540 6 1PX 0.09201 0.22332 -0.22092 0.22495 0.34715 7 1PY 0.29659 -0.11531 0.13175 0.34978 -0.19731 8 1PZ -0.30624 0.24144 -0.20698 0.14847 -0.32655 9 3 C 1S 0.00869 0.05358 0.08174 -0.05080 0.02540 10 1PX -0.09201 0.22332 -0.22092 -0.22495 0.34715 11 1PY -0.29659 -0.11531 0.13175 -0.34978 -0.19731 12 1PZ -0.30624 -0.24144 0.20698 0.14847 0.32655 13 4 C 1S -0.01899 0.01253 -0.01536 0.00803 -0.04590 14 1PX -0.11183 0.27729 0.13890 0.21355 0.36593 15 1PY 0.19838 0.38364 0.15787 0.25925 -0.26295 16 1PZ 0.40278 0.07117 -0.38452 -0.11581 0.06696 17 5 H 1S -0.09523 0.32556 0.17117 -0.27258 -0.01832 18 6 H 1S -0.11283 0.17831 -0.25747 0.23391 -0.14539 19 7 H 1S -0.11283 -0.17831 0.25747 0.23391 0.14539 20 8 H 1S -0.09523 -0.32556 -0.17117 -0.27258 0.01832 21 9 H 1S -0.27103 -0.09270 -0.31051 0.21709 -0.04654 22 10 H 1S -0.27103 0.09270 0.31051 0.21709 0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01943 0.06362 0.15997 0.19573 1 1 C 1S -0.02257 -0.02383 -0.03310 0.00373 -0.08183 2 1PX 0.45081 0.43639 -0.36007 0.06953 -0.08112 3 1PY -0.21362 -0.21564 0.22294 0.12084 0.04365 4 1PZ -0.23462 -0.23106 0.13200 0.00099 -0.29760 5 2 C 1S 0.00553 0.00890 0.00694 -0.27195 -0.03593 6 1PX 0.37727 -0.36938 0.44409 0.28670 -0.17849 7 1PY -0.19281 0.20480 -0.23353 0.51424 0.10276 8 1PZ -0.11046 0.16848 -0.21590 0.02105 -0.35071 9 3 C 1S 0.00553 -0.00890 0.00694 0.27195 -0.03593 10 1PX -0.37727 -0.36938 -0.44409 0.28670 0.17849 11 1PY 0.19281 0.20480 0.23353 0.51424 -0.10276 12 1PZ -0.11046 -0.16848 -0.21590 -0.02105 -0.35071 13 4 C 1S -0.02257 0.02383 -0.03310 -0.00373 -0.08183 14 1PX -0.45081 0.43639 0.36007 0.06953 0.08112 15 1PY 0.21362 -0.21564 -0.22294 0.12084 -0.04365 16 1PZ -0.23462 0.23106 0.13200 -0.00099 -0.29760 17 5 H 1S 0.01040 0.00724 0.01039 -0.21662 0.08767 18 6 H 1S 0.06044 0.04697 0.05998 -0.05914 0.39821 19 7 H 1S 0.06044 -0.04697 0.05998 0.05914 0.39821 20 8 H 1S 0.01040 -0.00724 0.01039 0.21662 0.08767 21 9 H 1S 0.00854 -0.00163 -0.00252 0.09534 -0.25157 22 10 H 1S 0.00854 0.00163 -0.00252 -0.09534 -0.25157 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21754 0.23287 0.23333 1 1 C 1S 0.07908 -0.19056 -0.09207 -0.17779 0.40855 2 1PX -0.12680 -0.04311 0.17385 -0.20883 0.08809 3 1PY -0.04362 0.25089 0.40947 -0.32325 0.09683 4 1PZ -0.18373 -0.36047 -0.12664 -0.07849 0.09028 5 2 C 1S -0.24395 0.39159 0.26626 -0.04284 -0.23099 6 1PX -0.06063 0.01402 0.00965 0.15005 -0.06813 7 1PY 0.06957 0.15448 0.18113 0.18634 -0.19294 8 1PZ -0.29932 -0.22416 -0.14653 0.12013 0.04019 9 3 C 1S 0.24395 -0.39159 0.26626 0.04284 -0.23099 10 1PX -0.06063 0.01402 -0.00965 0.15005 0.06813 11 1PY 0.06957 0.15448 -0.18113 0.18634 0.19294 12 1PZ 0.29932 0.22416 -0.14653 -0.12013 0.04019 13 4 C 1S -0.07908 0.19056 -0.09207 0.17779 0.40855 14 1PX -0.12680 -0.04311 -0.17385 -0.20883 -0.08809 15 1PY -0.04362 0.25089 -0.40947 -0.32325 -0.09683 16 1PZ 0.18373 0.36047 -0.12664 0.07849 0.09028 17 5 H 1S 0.04501 -0.02385 -0.35006 0.45985 -0.39272 18 6 H 1S 0.43641 -0.15198 -0.10868 -0.14928 0.18186 19 7 H 1S -0.43641 0.15198 -0.10868 0.14928 0.18186 20 8 H 1S -0.04501 0.02385 -0.35006 -0.45985 -0.39272 21 9 H 1S -0.30316 -0.13276 0.13410 -0.08297 -0.15380 22 10 H 1S 0.30316 0.13276 0.13410 0.08297 -0.15380 21 22 V V Eigenvalues -- 0.23587 0.24261 1 1 C 1S -0.19916 -0.37786 2 1PX 0.16325 0.08557 3 1PY 0.03222 0.04377 4 1PZ 0.30238 0.14885 5 2 C 1S -0.18052 -0.01334 6 1PX -0.13810 -0.07079 7 1PY -0.07603 0.04373 8 1PZ -0.15708 -0.28378 9 3 C 1S -0.18052 0.01334 10 1PX 0.13810 -0.07079 11 1PY 0.07603 0.04373 12 1PZ -0.15708 0.28378 13 4 C 1S -0.19916 0.37786 14 1PX -0.16325 0.08557 15 1PY -0.03222 0.04377 16 1PZ 0.30238 -0.14885 17 5 H 1S 0.02229 0.16832 18 6 H 1S 0.28080 0.20775 19 7 H 1S 0.28080 -0.20775 20 8 H 1S 0.02229 -0.16832 21 9 H 1S 0.42397 0.40830 22 10 H 1S 0.42397 -0.40830 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11923 2 1PX 0.00227 1.07000 3 1PY 0.04049 0.03716 1.07592 4 1PZ -0.05137 0.04177 0.03505 1.06597 5 2 C 1S 0.32541 -0.00744 -0.33637 0.38966 1.10585 6 1PX -0.00233 0.68772 -0.30596 -0.26401 0.02744 7 1PY 0.31518 -0.30461 -0.00168 0.49630 0.00372 8 1PZ -0.39604 -0.26369 0.50567 -0.19156 0.05837 9 3 C 1S -0.00452 0.01989 0.01309 0.00052 0.26145 10 1PX -0.00758 -0.00145 0.03052 -0.01360 0.23838 11 1PY -0.00898 0.00672 0.02015 -0.00272 0.40854 12 1PZ 0.00787 0.02925 -0.00723 -0.01068 -0.02301 13 4 C 1S -0.01064 -0.02636 0.02155 0.01815 -0.00452 14 1PX 0.02636 -0.12655 0.04180 0.08942 -0.01989 15 1PY -0.02155 0.04180 -0.00535 -0.03268 -0.01309 16 1PZ 0.01815 -0.08942 0.03268 0.04759 0.00052 17 5 H 1S 0.55682 0.40174 0.70293 0.04341 -0.01424 18 6 H 1S -0.00798 -0.01123 0.00836 -0.02166 0.56276 19 7 H 1S 0.03272 0.05496 -0.06000 0.00367 -0.02065 20 8 H 1S 0.00388 0.00892 -0.00492 -0.00699 0.05261 21 9 H 1S 0.55352 -0.40527 -0.15723 -0.68637 0.00429 22 10 H 1S 0.00229 0.00411 -0.01131 -0.00110 -0.01916 6 7 8 9 10 6 1PX 0.99415 7 1PY 0.00412 0.97473 8 1PZ 0.03764 0.01624 1.03800 9 3 C 1S -0.23838 -0.40854 -0.02301 1.10585 10 1PX 0.00569 -0.38251 -0.02533 -0.02744 0.99415 11 1PY -0.38251 -0.46162 -0.01564 -0.00372 0.00412 12 1PZ 0.02533 0.01564 0.09252 0.05837 -0.03764 13 4 C 1S 0.00758 0.00898 0.00787 0.32541 0.00233 14 1PX -0.00145 0.00672 -0.02925 0.00744 0.68772 15 1PY 0.03052 0.02015 0.00723 0.33637 -0.30596 16 1PZ 0.01360 0.00272 -0.01068 0.38966 0.26401 17 5 H 1S 0.00300 0.00032 0.00994 0.05261 0.04005 18 6 H 1S 0.39332 0.16370 0.68052 -0.02065 0.00668 19 7 H 1S -0.00668 0.03315 0.01340 0.56276 -0.39332 20 8 H 1S -0.04005 -0.06934 -0.00601 -0.01424 -0.00300 21 9 H 1S -0.00021 -0.01190 0.01452 -0.01916 -0.01219 22 10 H 1S 0.01219 0.02605 0.00012 0.00429 0.00021 11 12 13 14 15 11 1PY 0.97473 12 1PZ -0.01624 1.03800 13 4 C 1S -0.31518 -0.39604 1.11923 14 1PX -0.30461 0.26369 -0.00227 1.07000 15 1PY -0.00168 -0.50567 -0.04049 0.03716 1.07592 16 1PZ -0.49630 -0.19156 -0.05137 -0.04177 -0.03505 17 5 H 1S 0.06934 -0.00601 0.00388 -0.00892 0.00492 18 6 H 1S -0.03315 0.01340 0.03272 -0.05496 0.06000 19 7 H 1S -0.16370 0.68052 -0.00798 0.01123 -0.00836 20 8 H 1S -0.00032 0.00994 0.55682 -0.40174 -0.70293 21 9 H 1S -0.02605 0.00012 0.00229 -0.00411 0.01131 22 10 H 1S 0.01190 0.01452 0.55352 0.40527 0.15723 16 17 18 19 20 16 1PZ 1.06597 17 5 H 1S -0.00699 0.85115 18 6 H 1S 0.00367 -0.02231 0.85879 19 7 H 1S -0.02166 -0.01136 -0.00242 0.85879 20 8 H 1S 0.04341 0.00860 -0.01136 -0.02231 0.85115 21 9 H 1S -0.00110 -0.00051 0.08891 0.00638 -0.00279 22 10 H 1S -0.68637 -0.00279 0.00638 0.08891 -0.00051 21 22 21 9 H 1S 0.84621 22 10 H 1S 0.01506 0.84621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11923 2 1PX 0.00000 1.07000 3 1PY 0.00000 0.00000 1.07592 4 1PZ 0.00000 0.00000 0.00000 1.06597 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99415 7 1PY 0.00000 0.97473 8 1PZ 0.00000 0.00000 1.03800 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99415 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97473 12 1PZ 0.00000 1.03800 13 4 C 1S 0.00000 0.00000 1.11923 14 1PX 0.00000 0.00000 0.00000 1.07000 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07592 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06597 17 5 H 1S 0.00000 0.85115 18 6 H 1S 0.00000 0.00000 0.85879 19 7 H 1S 0.00000 0.00000 0.00000 0.85879 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 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 0.84621 22 10 H 1S 0.00000 0.84621 Gross orbital populations: 1 1 1 C 1S 1.11923 2 1PX 1.07000 3 1PY 1.07592 4 1PZ 1.06597 5 2 C 1S 1.10585 6 1PX 0.99415 7 1PY 0.97473 8 1PZ 1.03800 9 3 C 1S 1.10585 10 1PX 0.99415 11 1PY 0.97473 12 1PZ 1.03800 13 4 C 1S 1.11923 14 1PX 1.07000 15 1PY 1.07592 16 1PZ 1.06597 17 5 H 1S 0.85115 18 6 H 1S 0.85879 19 7 H 1S 0.85879 20 8 H 1S 0.85115 21 9 H 1S 0.84621 22 10 H 1S 0.84621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851149 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858787 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858787 0.000000 0.000000 0.000000 8 H 0.000000 0.851149 0.000000 0.000000 9 H 0.000000 0.000000 0.846211 0.000000 10 H 0.000000 0.000000 0.000000 0.846211 Mulliken charges: 1 1 C -0.331117 2 C -0.112736 3 C -0.112736 4 C -0.331117 5 H 0.148851 6 H 0.141213 7 H 0.141213 8 H 0.148851 9 H 0.153789 10 H 0.153789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028478 2 C 0.028478 3 C 0.028478 4 C -0.028478 APT charges: 1 1 C -0.427385 2 C -0.085420 3 C -0.085420 4 C -0.427385 5 H 0.195551 6 H 0.149130 7 H 0.149130 8 H 0.195551 9 H 0.168117 10 H 0.168117 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063717 2 C 0.063710 3 C 0.063710 4 C -0.063717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1430 Tot= 0.1430 N-N= 7.061088260756D+01 E-N=-1.143423717537D+02 KE=-1.311225603513D+01 Symmetry A KE=-7.239500928391D+00 Symmetry B KE=-5.872755106743D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034313 -1.013623 2 O -0.941997 -0.919919 3 O -0.802805 -0.789228 4 O -0.683088 -0.673556 5 O -0.614257 -0.577744 6 O -0.544808 -0.475387 7 O -0.536673 -0.498284 8 O -0.471808 -0.460809 9 O -0.434991 -0.423359 10 O -0.413396 -0.383810 11 O -0.358980 -0.340409 12 V 0.019426 -0.241458 13 V 0.063623 -0.213449 14 V 0.159972 -0.164515 15 V 0.195733 -0.190148 16 V 0.210850 -0.215463 17 V 0.214470 -0.145469 18 V 0.217537 -0.160834 19 V 0.232867 -0.178424 20 V 0.233331 -0.205746 21 V 0.235875 -0.192118 22 V 0.242614 -0.194958 Total kinetic energy from orbitals=-1.311225603513D+01 Exact polarizability: 12.832 8.405 48.594 0.000 0.000 36.611 Approx polarizability: 8.318 5.256 29.235 0.000 0.000 29.175 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 --- -4.4347 -0.3047 -0.1616 0.0076 2.3984 3.7012 Low frequencies --- 78.1812 282.0553 431.7689 Diagonal vibrational polarizability: 4.7902156 2.6563511 2.9949326 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 B Frequencies -- 78.1796 282.0553 431.7689 Red. masses -- 1.6805 2.2365 1.3837 Frc consts -- 0.0061 0.1048 0.1520 IR Inten -- 0.2009 0.7289 7.4443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.06 0.08 0.19 0.05 -0.05 -0.03 0.02 2 6 0.10 -0.05 -0.06 -0.07 0.04 -0.08 0.09 0.03 0.07 3 6 -0.10 0.05 -0.06 0.07 -0.04 -0.08 0.09 0.03 -0.07 4 6 0.05 -0.09 0.06 -0.08 -0.19 0.05 -0.05 -0.03 -0.02 5 1 0.08 0.01 0.05 0.00 0.23 0.35 -0.45 0.19 0.02 6 1 0.37 -0.28 -0.17 -0.24 0.05 0.04 -0.15 0.18 0.16 7 1 -0.37 0.28 -0.17 0.24 -0.05 0.04 -0.15 0.18 -0.16 8 1 -0.08 -0.01 0.05 0.00 -0.23 0.35 -0.45 0.19 -0.02 9 1 -0.32 0.28 0.17 0.33 0.30 -0.11 0.20 -0.35 -0.06 10 1 0.32 -0.28 0.17 -0.33 -0.30 -0.11 0.20 -0.35 0.06 4 5 6 B A A Frequencies -- 601.8091 675.4780 915.5304 Red. masses -- 1.7110 1.3258 1.5079 Frc consts -- 0.3651 0.3564 0.7447 IR Inten -- 1.8417 0.5695 5.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 -0.01 -0.02 0.02 -0.06 -0.11 -0.01 2 6 0.00 0.09 0.14 0.10 -0.06 -0.02 -0.04 -0.07 -0.01 3 6 0.00 0.09 -0.14 -0.10 0.06 -0.02 0.04 0.07 -0.01 4 6 0.00 -0.05 -0.03 0.01 0.02 0.02 0.06 0.11 -0.01 5 1 0.24 -0.19 -0.38 -0.48 0.23 0.17 0.11 -0.18 0.52 6 1 0.06 -0.04 0.12 0.05 -0.10 0.01 0.03 0.01 -0.06 7 1 0.06 -0.04 -0.12 -0.05 0.10 0.01 -0.03 -0.01 -0.06 8 1 0.24 -0.19 0.38 0.48 -0.23 0.17 -0.11 0.18 0.52 9 1 -0.34 -0.17 0.24 0.30 -0.25 -0.12 0.13 0.33 -0.16 10 1 -0.34 -0.17 -0.24 -0.30 0.25 -0.12 -0.13 -0.33 -0.16 7 8 9 B A B Frequencies -- 935.2907 972.9236 1038.8100 Red. masses -- 1.1659 1.3856 1.5461 Frc consts -- 0.6009 0.7728 0.9830 IR Inten -- 29.0008 4.7494 38.6015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.02 0.00 -0.02 0.07 0.09 0.03 2 6 0.07 -0.03 -0.02 -0.09 0.08 0.05 -0.02 -0.07 -0.08 3 6 0.07 -0.03 0.02 0.09 -0.08 0.05 -0.02 -0.07 0.08 4 6 -0.03 0.00 0.00 -0.02 0.00 -0.02 0.07 0.09 -0.03 5 1 0.20 -0.12 0.03 -0.07 0.06 0.02 -0.15 0.17 -0.42 6 1 -0.46 0.35 0.19 0.56 -0.22 -0.26 -0.25 -0.13 0.08 7 1 -0.46 0.35 -0.19 -0.56 0.22 -0.26 -0.25 -0.13 -0.08 8 1 0.20 -0.12 -0.03 0.07 -0.06 0.02 -0.15 0.17 0.42 9 1 -0.16 0.20 0.05 0.19 -0.06 -0.10 -0.18 -0.30 0.20 10 1 -0.16 0.20 -0.05 -0.19 0.06 -0.10 -0.18 -0.30 -0.20 10 11 12 A B A Frequencies -- 1045.3231 1047.0259 1136.8398 Red. masses -- 1.3419 1.3377 1.6110 Frc consts -- 0.8639 0.8640 1.2267 IR Inten -- 18.1031 134.9194 0.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.04 0.09 -0.06 -0.05 -0.01 0.02 -0.05 2 6 -0.03 0.01 0.01 -0.02 0.02 0.02 0.12 0.07 0.06 3 6 0.03 -0.01 0.01 -0.02 0.02 -0.02 -0.12 -0.07 0.06 4 6 -0.10 0.05 -0.04 0.09 -0.06 0.05 0.01 -0.02 -0.05 5 1 -0.39 0.21 0.18 -0.38 0.20 0.21 0.00 0.04 0.04 6 1 -0.01 0.03 0.00 -0.03 0.03 0.02 0.18 0.58 -0.11 7 1 0.01 -0.03 0.00 -0.03 0.03 -0.02 -0.18 -0.58 -0.11 8 1 0.39 -0.21 0.18 -0.38 0.20 -0.21 0.00 -0.04 0.04 9 1 -0.41 0.22 0.19 -0.40 0.26 0.18 0.08 0.25 -0.12 10 1 0.41 -0.22 0.19 -0.40 0.26 -0.18 -0.08 -0.25 -0.12 13 14 15 B A B Frequencies -- 1259.3388 1285.9836 1328.7269 Red. masses -- 1.1428 1.3871 1.0873 Frc consts -- 1.0678 1.3515 1.1310 IR Inten -- 0.3152 0.2179 10.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.03 0.01 0.06 0.00 0.02 -0.03 2 6 -0.04 -0.03 -0.01 -0.06 -0.08 -0.05 0.01 0.03 -0.03 3 6 -0.04 -0.03 0.01 0.06 0.08 -0.05 0.01 0.03 0.03 4 6 0.03 0.00 -0.05 -0.03 -0.01 0.06 0.00 0.02 0.03 5 1 0.02 -0.01 0.04 0.03 -0.02 0.08 0.16 -0.08 0.46 6 1 0.21 0.56 -0.28 0.16 0.48 -0.29 -0.06 -0.12 0.04 7 1 0.21 0.56 0.28 -0.16 -0.48 -0.29 -0.06 -0.12 -0.04 8 1 0.02 -0.01 -0.04 -0.03 0.02 0.08 0.16 -0.08 -0.46 9 1 -0.05 -0.19 0.12 -0.08 -0.32 0.16 -0.17 -0.43 0.15 10 1 -0.05 -0.19 -0.12 0.08 0.32 0.16 -0.17 -0.43 -0.15 16 17 18 A B A Frequencies -- 1350.5650 1778.5604 1789.5081 Red. masses -- 1.2716 8.4038 9.0917 Frc consts -- 1.3665 15.6626 17.1539 IR Inten -- 24.4778 2.3248 0.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.06 0.00 -0.25 0.30 0.00 0.25 -0.29 2 6 0.04 0.07 0.00 0.02 0.27 -0.33 -0.07 -0.37 0.28 3 6 -0.04 -0.07 0.00 0.02 0.27 0.33 0.07 0.37 0.28 4 6 0.01 -0.03 -0.06 0.00 -0.25 -0.30 0.00 -0.25 -0.29 5 1 0.19 -0.07 0.49 -0.14 -0.17 -0.03 0.08 0.18 -0.01 6 1 -0.03 -0.09 0.06 -0.17 -0.19 -0.06 0.08 -0.04 0.20 7 1 0.03 0.09 0.06 -0.17 -0.19 0.06 -0.08 0.04 0.20 8 1 -0.19 0.07 0.49 -0.14 -0.17 0.03 -0.08 -0.18 -0.01 9 1 -0.16 -0.40 0.12 0.13 0.07 0.16 -0.10 -0.08 -0.18 10 1 0.16 0.40 0.12 0.13 0.07 -0.16 0.10 0.08 -0.18 19 20 21 B A B Frequencies -- 2721.4700 2723.4941 2746.6120 Red. masses -- 1.0805 1.0834 1.0827 Frc consts -- 4.7148 4.7347 4.8123 IR Inten -- 34.7288 0.0853 72.9428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 2 6 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.04 3 6 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 -0.01 0.04 4 6 0.03 0.03 -0.03 0.03 0.03 -0.03 -0.02 -0.02 0.02 5 1 -0.18 -0.35 0.02 0.20 0.38 -0.02 0.14 0.26 -0.01 6 1 0.19 0.08 0.33 -0.17 -0.07 -0.29 0.29 0.11 0.50 7 1 0.19 0.08 -0.33 0.17 0.07 -0.29 0.29 0.11 -0.50 8 1 -0.18 -0.35 -0.02 -0.20 -0.38 -0.02 0.14 0.26 0.01 9 1 -0.21 -0.05 -0.38 0.21 0.05 0.39 0.11 0.02 0.21 10 1 -0.21 -0.05 0.38 -0.21 -0.05 0.39 0.11 0.02 -0.21 22 23 24 A B A Frequencies -- 2752.7132 2784.3051 2790.3404 Red. masses -- 1.0852 1.0550 1.0544 Frc consts -- 4.8450 4.8187 4.8371 IR Inten -- 128.5429 141.2415 74.5221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 2 6 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 5 1 -0.11 -0.22 0.01 0.24 0.44 0.01 -0.24 -0.44 -0.01 6 1 -0.30 -0.12 -0.53 -0.02 -0.01 -0.04 0.01 0.00 0.02 7 1 0.30 0.12 -0.53 -0.02 -0.01 0.04 -0.01 0.00 0.02 8 1 0.11 0.22 0.01 0.24 0.44 -0.01 0.24 0.44 -0.01 9 1 -0.10 -0.02 -0.20 -0.24 -0.08 -0.42 0.24 0.08 0.43 10 1 0.10 0.02 -0.20 -0.24 -0.08 0.42 -0.24 -0.08 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89018 322.55015 390.87204 X 0.29025 0.00000 0.95695 Y 0.95695 0.00000 -0.29025 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03247 0.26853 0.22159 Rotational constants (GHZ): 21.51314 5.59523 4.61722 Zero-point vibrational energy 206192.2 (Joules/Mol) 49.28113 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.48 405.81 621.22 865.87 971.86 (Kelvin) 1317.24 1345.67 1399.82 1494.61 1503.98 1506.43 1635.66 1811.91 1850.24 1911.74 1943.16 2558.95 2574.70 3915.58 3918.50 3951.76 3960.54 4005.99 4014.67 Zero-point correction= 0.078534 (Hartree/Particle) Thermal correction to Energy= 0.083450 Thermal correction to Enthalpy= 0.084394 Thermal correction to Gibbs Free Energy= 0.051974 Sum of electronic and zero-point Energies= 0.124987 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130847 Sum of electronic and thermal Free Energies= 0.098426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.366 16.165 68.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.588 10.204 7.854 Vibration 1 0.599 1.964 3.936 Vibration 2 0.681 1.707 1.521 Vibration 3 0.793 1.401 0.853 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.124056D-23 -23.906381 -55.046478 Total V=0 0.164776D+13 12.216895 28.130440 Vib (Bot) 0.431538D-35 -35.364981 -81.430879 Vib (Bot) 1 0.263497D+01 0.420776 0.968872 Vib (Bot) 2 0.680905D+00 -0.166914 -0.384333 Vib (Bot) 3 0.402989D+00 -0.394707 -0.908846 Vib (Bot) 4 0.247656D+00 -0.606150 -1.395713 Vib (V=0) 0.573185D+01 0.758295 1.746038 Vib (V=0) 1 0.318199D+01 0.502699 1.157506 Vib (V=0) 2 0.134477D+01 0.128647 0.296221 Vib (V=0) 3 0.114218D+01 0.057736 0.132942 Vib (V=0) 4 0.105797D+01 0.024475 0.056355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184072D+05 4.264988 9.820498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015234 -0.000047562 -0.000078333 2 6 -0.000037718 0.000024703 -0.000044875 3 6 0.000037718 0.000024703 0.000044875 4 6 -0.000015234 -0.000047562 0.000078333 5 1 -0.000028082 -0.000014938 0.000018519 6 1 0.000005938 0.000012887 0.000027907 7 1 -0.000005938 0.000012887 -0.000027907 8 1 0.000028082 -0.000014938 -0.000018519 9 1 0.000031861 0.000024909 0.000041692 10 1 -0.000031861 0.000024909 -0.000041692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078333 RMS 0.000035010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048385 RMS 0.000023808 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02714 Eigenvalues --- 0.04660 0.04744 0.08558 0.08610 0.10480 Eigenvalues --- 0.10542 0.10953 0.11245 0.13358 0.14024 Eigenvalues --- 0.26890 0.26924 0.27513 0.27648 0.28092 Eigenvalues --- 0.28159 0.42681 0.77728 0.78891 Angle between quadratic step and forces= 62.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049922 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.96D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51977 0.00004 0.00000 0.00005 0.00005 2.51982 R2 2.04119 -0.00002 0.00000 -0.00006 -0.00006 2.04113 R3 2.04326 -0.00005 0.00000 -0.00021 -0.00021 2.04305 R4 2.77945 -0.00002 0.00000 -0.00007 -0.00007 2.77938 R5 2.06683 0.00002 0.00000 0.00009 0.00009 2.06692 R6 2.51977 0.00004 0.00000 0.00005 0.00005 2.51982 R7 2.06683 0.00002 0.00000 0.00009 0.00009 2.06692 R8 2.04119 -0.00002 0.00000 -0.00006 -0.00006 2.04113 R9 2.04326 -0.00005 0.00000 -0.00021 -0.00021 2.04305 A1 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A2 2.15457 0.00003 0.00000 0.00026 0.00026 2.15483 A3 1.97725 -0.00002 0.00000 -0.00017 -0.00017 1.97708 A4 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A5 2.12017 0.00000 0.00000 -0.00003 -0.00003 2.12013 A6 1.99615 0.00000 0.00000 0.00003 0.00003 1.99617 A7 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A8 1.99615 0.00000 0.00000 0.00003 0.00003 1.99617 A9 2.12017 0.00000 0.00000 -0.00003 -0.00003 2.12013 A10 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A11 2.15457 0.00003 0.00000 0.00026 0.00026 2.15483 A12 1.97725 -0.00002 0.00000 -0.00017 -0.00017 1.97708 D1 3.12822 0.00003 0.00000 0.00071 0.00071 3.12893 D2 0.00155 0.00001 0.00000 0.00019 0.00019 0.00174 D3 -0.00469 -0.00001 0.00000 -0.00015 -0.00015 -0.00484 D4 -3.13136 -0.00003 0.00000 -0.00068 -0.00068 -3.13203 D5 0.77736 -0.00002 0.00000 0.00062 0.00062 0.77797 D6 -2.37821 0.00000 0.00000 0.00111 0.00111 -2.37710 D7 -2.37821 0.00000 0.00000 0.00111 0.00111 -2.37710 D8 0.74941 0.00002 0.00000 0.00160 0.00160 0.75101 D9 3.12822 0.00003 0.00000 0.00071 0.00071 3.12893 D10 -0.00469 -0.00001 0.00000 -0.00015 -0.00015 -0.00484 D11 0.00155 0.00001 0.00000 0.00019 0.00019 0.00174 D12 -3.13136 -0.00003 0.00000 -0.00068 -0.00068 -3.13203 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-8.647348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0812 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0802 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2628 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4477 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2879 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1475 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4766 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3709 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1475 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3709 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4766 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.2628 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.4477 -DE/DX = 0.0 ! ! A12 A(8,4,10) 113.2879 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2338 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0888 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.2685 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.4135 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.5392 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -136.2613 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -136.2613 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 42.9382 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.2338 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -0.2685 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0888 -DE/DX = 0.0 ! ! D12 D(7,3,4,10) -179.4135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|SPK15|23-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butadi ene2_PM6||0,1|C,1.535566396,-0.4810636917,-0.1372438975|C,0.7227865612 ,0.5401435828,0.1356811686|C,-0.7227865612,0.5401435828,-0.1356811686| C,-1.535566396,-0.4810636917,0.1372438975|H,2.5978810175,-0.4610947075 ,0.0572140649|H,1.0990796985,1.4672792748,0.5773182961|H,-1.0990796985 ,1.4672792748,-0.5773182961|H,-2.5978810175,-0.4610947075,-0.057214064 9|H,1.1997041008,-1.4077264643,-0.5817492552|H,-1.1997041008,-1.407726 4643,0.5817492552||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMS D=9.476e-010|RMSF=3.501e-005|ZeroPoint=0.0785345|Thermal=0.08345|Dipol e=0.,0.0562537,0.|DipoleDeriv=-0.5073373,-0.0116442,-0.0028103,0.05628 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think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:17:52 2018.