Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3152. 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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\ex ercise1_butadiene_opt_trial1_pm6_MOS.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; -------------------------------------- exercise1_butadiene_opt_trial1_pm6_MOS -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90212 -0.70743 -1.15709 C -1.59977 0.50108 -1.15829 C -2.9946 0.501 -1.15877 C -3.6922 -0.7072 -1.15777 H 0.16788 -0.70748 -1.15648 H -1.04957 1.45322 -1.15835 H -3.54472 1.45328 -1.15972 H -4.7622 -0.70718 -1.15795 H -3.15722 -1.63387 -1.15684 H -1.43716 -1.63405 -1.15679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.994 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9811 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0249 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,9) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9846 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.0151 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0154 estimate D2E/DX2 ! ! D4 D(10,1,2,6) 179.9849 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0131 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -179.9995 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -179.9563 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0311 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 179.9881 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -0.0119 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D12 D(7,3,4,9) -179.9993 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 -0.902118 -0.707429 -1.157092 2 6 0 -1.599772 0.501080 -1.158291 3 6 0 -2.994597 0.501002 -1.158770 4 6 0 -3.692198 -0.707204 -1.157774 5 1 0 0.167882 -0.707481 -1.156475 6 1 0 -1.049572 1.453223 -1.158350 7 1 0 -3.544719 1.453283 -1.159723 8 1 0 -4.762198 -0.707176 -1.157949 9 1 0 -3.157223 -1.633865 -1.156835 10 1 0 -1.437163 -1.634050 -1.156790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.416356 1.394825 0.000000 4 C 2.790080 2.416236 1.395138 0.000000 5 H 1.070000 2.141313 3.385515 3.860080 0.000000 6 H 2.165678 1.099680 2.165606 3.413344 2.480089 7 H 3.413506 2.165528 1.099761 2.165516 4.295616 8 H 3.860080 3.385383 2.141053 1.070000 4.930080 9 H 2.437987 2.642659 2.141053 1.070000 3.451740 10 H 1.070000 2.141313 2.642735 2.438078 1.853294 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.295453 2.479887 0.000000 9 H 3.737955 3.111373 1.853294 0.000000 10 H 3.111508 3.738104 3.451804 1.720059 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395107 -0.565582 -0.000034 2 6 0 0.697336 0.642860 -0.000036 3 6 0 -0.697489 0.642647 -0.000117 4 6 0 -1.394973 -0.565627 0.000079 5 1 0 2.465107 -0.565531 0.000277 6 1 0 1.247444 1.595056 0.000535 7 1 0 -1.247704 1.594875 -0.000126 8 1 0 -2.464973 -0.565702 0.000209 9 1 0 -0.859908 -1.492236 0.000100 10 1 0 0.860151 -1.492255 -0.000345 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1540903 6.7154146 4.9020777 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636370177578 -1.068794716048 -0.000065054249 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 1.317773650996 1.214829546250 -0.000067777696 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 -1.318063726667 1.214427266804 -0.000221591913 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 -2.636117080862 -1.068879799319 0.000149708163 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 4.658377049967 -1.068698168164 0.000524306184 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 2.357326815588 3.014219359832 0.001011146766 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 -2.357818212801 3.013877603085 -0.000239048989 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 -4.658124031939 -1.069022315205 0.000395512345 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 -1.624990173055 -2.819917914851 0.000188688458 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 1.625450425973 -2.819952350815 -0.000652310593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2964324683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.622257027741E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04490 -0.91119 -0.82048 -0.66685 -0.62934 Alpha occ. eigenvalues -- -0.55126 -0.50618 -0.46073 -0.45223 -0.43579 Alpha occ. eigenvalues -- -0.33400 Alpha virt. eigenvalues -- -0.00299 0.06995 0.17644 0.18065 0.20609 Alpha virt. eigenvalues -- 0.21042 0.21708 0.22307 0.23361 0.23596 Alpha virt. eigenvalues -- 0.24919 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04490 -0.91119 -0.82048 -0.66685 -0.62934 1 1 C 1S 0.36065 0.47568 0.36937 -0.25036 -0.08511 2 1PX -0.11240 0.01019 0.05450 -0.11089 -0.37084 3 1PY 0.09951 0.10549 -0.14749 0.30730 -0.13933 4 1PZ 0.00000 0.00001 -0.00001 0.00003 -0.00012 5 2 C 1S 0.50573 0.31534 -0.30251 0.31351 -0.01497 6 1PX -0.09795 0.22420 0.20391 0.19252 -0.32717 7 1PY -0.10236 -0.10445 -0.24419 0.14173 -0.24333 8 1PZ 0.00002 0.00003 -0.00003 0.00011 -0.00014 9 3 C 1S 0.50599 -0.31489 -0.30254 -0.31350 -0.01490 10 1PX 0.09780 0.22439 -0.20383 0.19250 0.32722 11 1PY -0.10243 0.10455 -0.24424 -0.14174 -0.24326 12 1PZ 0.00003 -0.00002 0.00000 0.00004 -0.00004 13 4 C 1S 0.36100 -0.47554 0.36916 0.25039 -0.08510 14 1PX 0.11243 0.01030 -0.05448 -0.11081 0.37096 15 1PY 0.09965 -0.10545 -0.14753 -0.30743 -0.13932 16 1PZ -0.00002 0.00001 0.00001 0.00006 -0.00004 17 5 H 1S 0.11872 0.23015 0.20644 -0.19909 -0.28044 18 6 H 1S 0.16652 0.15329 -0.19639 0.28523 -0.25078 19 7 H 1S 0.16661 -0.15308 -0.19642 -0.28520 -0.25073 20 8 H 1S 0.11885 -0.23012 0.20633 0.19908 -0.28050 21 9 H 1S 0.17163 -0.15998 0.25495 0.23272 0.16666 22 10 H 1S 0.17153 0.16008 0.25503 -0.23263 0.16661 6 7 8 9 10 O O O O O Eigenvalues -- -0.55126 -0.50618 -0.46073 -0.45223 -0.43579 1 1 C 1S -0.00703 -0.06624 -0.00922 -0.01821 0.00005 2 1PX -0.07059 0.50467 -0.33853 -0.10465 -0.00010 3 1PY 0.44778 0.00787 -0.02100 -0.41474 0.00031 4 1PZ 0.00004 0.00026 -0.00005 0.00026 0.41344 5 2 C 1S 0.02329 -0.05959 -0.02934 0.05784 -0.00013 6 1PX 0.20043 0.00922 0.46021 0.01004 -0.00021 7 1PY -0.38257 0.26495 0.09911 0.36579 -0.00057 8 1PZ -0.00004 0.00023 0.00021 0.00063 0.57341 9 3 C 1S 0.02324 0.05955 -0.02960 -0.05769 0.00002 10 1PX -0.20027 0.00932 -0.46017 0.01248 0.00007 11 1PY -0.38278 -0.26466 0.09719 -0.36628 0.00041 12 1PZ 0.00001 0.00014 0.00009 0.00057 0.57364 13 4 C 1S -0.00705 0.06621 -0.00917 0.01822 -0.00006 14 1PX 0.07082 0.50457 0.33800 -0.10638 -0.00001 15 1PY 0.44777 -0.00807 -0.01883 0.41475 -0.00033 16 1PZ -0.00007 0.00001 0.00000 0.00032 0.41377 17 5 H 1S -0.06106 0.33655 -0.27384 -0.08825 0.00004 18 6 H 1S -0.15297 0.14224 0.24199 0.30327 -0.00036 19 7 H 1S -0.15316 -0.14211 0.24049 -0.30454 0.00028 20 8 H 1S -0.06128 -0.33649 -0.27342 0.08960 0.00001 21 9 H 1S -0.28309 0.18362 0.17174 -0.28115 0.00018 22 10 H 1S -0.28316 -0.18351 0.17319 0.28030 -0.00023 11 12 13 14 15 O V V V V Eigenvalues -- -0.33400 -0.00299 0.06995 0.17644 0.18065 1 1 C 1S 0.00001 -0.00001 0.00000 -0.06628 0.13340 2 1PX -0.00018 -0.00016 -0.00012 0.20247 -0.10571 3 1PY -0.00008 -0.00011 -0.00006 -0.14019 0.38700 4 1PZ 0.57986 0.57364 0.40468 0.00006 -0.00001 5 2 C 1S -0.00004 0.00005 0.00011 -0.14680 -0.07878 6 1PX -0.00010 0.00011 0.00010 0.59129 -0.05807 7 1PY -0.00010 0.00012 0.00018 -0.10208 0.42624 8 1PZ 0.40501 -0.41375 -0.57964 0.00008 0.00016 9 3 C 1S 0.00001 0.00000 -0.00007 0.14734 -0.07705 10 1PX -0.00001 -0.00004 -0.00002 0.59082 0.06201 11 1PY -0.00001 -0.00003 0.00007 0.09932 0.42663 12 1PZ -0.40467 -0.41345 0.57986 -0.00001 -0.00009 13 4 C 1S -0.00003 0.00001 0.00003 0.06524 0.13342 14 1PX -0.00012 0.00008 -0.00002 0.20173 0.10685 15 1PY -0.00008 0.00009 0.00002 0.13767 0.38746 16 1PZ -0.57963 0.57341 -0.40499 -0.00005 -0.00003 17 5 H 1S -0.00001 0.00000 0.00001 -0.19841 -0.00341 18 6 H 1S 0.00004 0.00001 -0.00012 -0.10679 -0.31193 19 7 H 1S 0.00001 -0.00001 -0.00001 0.10885 -0.31162 20 8 H 1S 0.00003 0.00000 -0.00002 0.19859 -0.00186 21 9 H 1S -0.00001 0.00000 0.00002 -0.05868 0.17933 22 10 H 1S -0.00001 0.00001 0.00001 0.05762 0.17967 16 17 18 19 20 V V V V V Eigenvalues -- 0.20609 0.21042 0.21708 0.22307 0.23361 1 1 C 1S -0.22131 0.22132 -0.00878 0.35746 -0.17641 2 1PX 0.11108 -0.34480 -0.02610 0.06285 -0.30489 3 1PY -0.32197 0.03469 -0.23067 -0.23842 -0.19968 4 1PZ -0.00005 -0.00009 -0.00003 -0.00003 -0.00013 5 2 C 1S 0.49596 -0.30102 -0.13560 0.11427 0.19925 6 1PX -0.04927 -0.21197 -0.03745 0.07379 0.18962 7 1PY -0.16988 0.05230 -0.41863 0.14666 0.09254 8 1PZ 0.00009 -0.00009 -0.00015 0.00009 0.00011 9 3 C 1S -0.49333 -0.30599 0.13459 0.11401 0.19943 10 1PX -0.05121 0.21175 -0.03688 -0.07370 -0.18962 11 1PY 0.17002 0.05210 0.41891 0.14663 0.09215 12 1PZ -0.00008 -0.00001 0.00001 -0.00003 0.00000 13 4 C 1S 0.21929 0.22311 0.00962 0.35748 -0.17632 14 1PX 0.10831 0.34585 -0.02454 -0.06262 0.30477 15 1PY 0.32227 0.03684 0.23050 -0.23832 -0.20014 16 1PZ -0.00003 -0.00005 -0.00004 0.00003 -0.00001 17 5 H 1S 0.08196 0.16964 0.03238 -0.31719 0.39601 18 6 H 1S -0.22290 0.27303 0.43903 -0.20938 -0.26954 19 7 H 1S 0.21986 0.27683 -0.43822 -0.20911 -0.26936 20 8 H 1S -0.08312 0.16916 -0.03148 -0.31703 0.39583 21 9 H 1S 0.06284 -0.29346 0.23948 -0.35659 -0.15001 22 10 H 1S -0.05983 -0.29330 -0.24088 -0.35656 -0.14954 21 22 V V Eigenvalues -- 0.23596 0.24919 1 1 C 1S 0.22411 0.32108 2 1PX 0.38051 -0.15324 3 1PY 0.02661 -0.21312 4 1PZ 0.00011 -0.00010 5 2 C 1S 0.10479 0.00107 6 1PX -0.23325 0.06890 7 1PY -0.04209 0.22070 8 1PZ -0.00005 0.00007 9 3 C 1S -0.10471 -0.00080 10 1PX -0.23335 0.06874 11 1PY 0.04197 -0.22077 12 1PZ 0.00001 0.00000 13 4 C 1S -0.22431 -0.32134 14 1PX 0.38060 -0.15331 15 1PY -0.02663 0.21293 16 1PZ -0.00004 0.00000 17 5 H 1S -0.48255 -0.07774 18 6 H 1S 0.06000 -0.16130 19 7 H 1S -0.06003 0.16110 20 8 H 1S 0.48277 0.07787 21 9 H 1S -0.02163 0.49242 22 10 H 1S 0.02167 -0.49237 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13512 2 1PX 0.03172 1.10150 3 1PY -0.05882 0.04464 1.05930 4 1PZ 0.00002 0.00002 0.00005 1.01434 5 2 C 1S 0.29289 -0.25433 0.42645 -0.00010 1.10706 6 1PX 0.23968 -0.08392 0.32913 -0.00021 0.03187 7 1PY -0.42801 0.32107 -0.46149 -0.00023 0.06160 8 1PZ 0.00000 -0.00024 -0.00016 0.94383 -0.00002 9 3 C 1S -0.00416 0.01638 0.00584 0.00002 0.28915 10 1PX -0.00903 0.02163 -0.01617 0.00003 0.49267 11 1PY 0.00953 0.00815 0.00716 0.00001 -0.00585 12 1PZ 0.00000 -0.00001 -0.00001 0.00503 -0.00002 13 4 C 1S -0.03936 0.02720 0.02022 -0.00002 -0.00415 14 1PX -0.02720 0.01114 0.01454 -0.00006 -0.01639 15 1PY 0.02022 -0.01454 -0.05138 -0.00009 0.00585 16 1PZ 0.00001 0.00009 0.00007 -0.33008 0.00000 17 5 H 1S 0.56906 0.80485 0.00240 0.00022 -0.01320 18 6 H 1S -0.01146 0.00487 -0.02788 0.00003 0.56708 19 7 H 1S 0.04257 -0.03367 0.05649 0.00001 -0.02004 20 8 H 1S 0.01451 -0.00964 -0.00825 0.00001 0.04713 21 9 H 1S 0.00178 -0.02142 -0.00285 0.00001 -0.01828 22 10 H 1S 0.56743 -0.40065 -0.69298 -0.00025 0.00025 6 7 8 9 10 6 1PX 0.99538 7 1PY 0.03752 1.04100 8 1PZ 0.00001 0.00002 0.98565 9 3 C 1S -0.49264 -0.00597 -0.00007 1.10700 10 1PX -0.64507 0.00406 -0.00011 -0.03187 0.99541 11 1PY -0.00428 0.10056 0.00000 0.06160 -0.03752 12 1PZ -0.00004 -0.00004 0.33008 -0.00002 0.00000 13 4 C 1S 0.00902 0.00953 0.00000 0.29298 -0.23964 14 1PX 0.02163 -0.00816 0.00001 0.25433 -0.08376 15 1PY 0.01615 0.00715 0.00002 0.42654 -0.32905 16 1PZ -0.00002 -0.00003 0.00501 -0.00010 0.00010 17 5 H 1S -0.00111 0.01305 0.00000 0.04710 0.06273 18 6 H 1S 0.40007 0.69495 0.00033 -0.02005 -0.02411 19 7 H 1S 0.02409 0.00173 0.00000 0.56700 -0.40016 20 8 H 1S -0.06275 -0.00415 -0.00001 -0.01319 0.00108 21 9 H 1S 0.02152 0.00089 0.00000 0.00027 0.00824 22 10 H 1S -0.00825 0.01869 0.00000 -0.01827 -0.02151 11 12 13 14 15 11 1PY 1.04103 12 1PZ 0.00000 0.98565 13 4 C 1S -0.42807 0.00006 1.13505 14 1PX -0.32101 0.00013 -0.03173 1.10154 15 1PY -0.46147 0.00016 -0.05885 -0.04462 1.05934 16 1PZ 0.00017 0.94383 0.00002 0.00000 -0.00001 17 5 H 1S -0.00414 -0.00001 0.01451 0.00965 -0.00825 18 6 H 1S 0.00171 0.00003 0.04256 0.03366 0.05647 19 7 H 1S 0.69495 -0.00002 -0.01145 -0.00485 -0.02787 20 8 H 1S 0.01302 0.00000 0.56903 -0.80486 0.00227 21 9 H 1S 0.01866 -0.00001 0.56740 0.40070 -0.69297 22 10 H 1S 0.00088 0.00000 0.00177 0.02140 -0.00285 16 17 18 19 20 16 1PZ 1.01436 17 5 H 1S 0.00000 0.85547 18 6 H 1S -0.00007 -0.01554 0.85641 19 7 H 1S 0.00002 -0.01272 -0.01313 0.85640 20 8 H 1S 0.00008 0.00046 -0.01272 -0.01556 0.85546 21 9 H 1S 0.00002 -0.00003 0.00858 0.07807 -0.01437 22 10 H 1S -0.00001 -0.01438 0.07803 0.00858 -0.00003 21 22 21 9 H 1S 0.84875 22 10 H 1S 0.07977 0.84876 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13512 2 1PX 0.00000 1.10150 3 1PY 0.00000 0.00000 1.05930 4 1PZ 0.00000 0.00000 0.00000 1.01434 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10706 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 0.99538 7 1PY 0.00000 1.04100 8 1PZ 0.00000 0.00000 0.98565 9 3 C 1S 0.00000 0.00000 0.00000 1.10700 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99541 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 1.04103 12 1PZ 0.00000 0.98565 13 4 C 1S 0.00000 0.00000 1.13505 14 1PX 0.00000 0.00000 0.00000 1.10154 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05934 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 1.01436 17 5 H 1S 0.00000 0.85547 18 6 H 1S 0.00000 0.00000 0.85641 19 7 H 1S 0.00000 0.00000 0.00000 0.85640 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85546 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 0.84875 22 10 H 1S 0.00000 0.84876 Gross orbital populations: 1 1 1 C 1S 1.13512 2 1PX 1.10150 3 1PY 1.05930 4 1PZ 1.01434 5 2 C 1S 1.10706 6 1PX 0.99538 7 1PY 1.04100 8 1PZ 0.98565 9 3 C 1S 1.10700 10 1PX 0.99541 11 1PY 1.04103 12 1PZ 0.98565 13 4 C 1S 1.13505 14 1PX 1.10154 15 1PY 1.05934 16 1PZ 1.01436 17 5 H 1S 0.85547 18 6 H 1S 0.85641 19 7 H 1S 0.85640 20 8 H 1S 0.85546 21 9 H 1S 0.84875 22 10 H 1S 0.84876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310265 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129088 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.310297 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856407 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 0.856403 0.000000 0.000000 0.000000 8 H 0.000000 0.855460 0.000000 0.000000 9 H 0.000000 0.000000 0.848750 0.000000 10 H 0.000000 0.000000 0.000000 0.848764 Mulliken charges: 1 1 C -0.310265 2 C -0.129088 3 C -0.129090 4 C -0.310297 5 H 0.144525 6 H 0.143593 7 H 0.143597 8 H 0.144540 9 H 0.151250 10 H 0.151236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014504 2 C 0.014505 3 C 0.014507 4 C -0.014508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1144 Z= 0.0005 Tot= 0.1144 N-N= 7.129643246832D+01 E-N=-1.157404199854D+02 KE=-1.310210880726D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044899 -1.025107 2 O -0.911192 -0.894717 3 O -0.820483 -0.807967 4 O -0.666845 -0.660721 5 O -0.629343 -0.595214 6 O -0.551256 -0.490965 7 O -0.506175 -0.478799 8 O -0.460728 -0.435397 9 O -0.452231 -0.433872 10 O -0.435789 -0.403471 11 O -0.334000 -0.324823 12 V -0.002985 -0.255506 13 V 0.069947 -0.207075 14 V 0.176442 -0.136969 15 V 0.180653 -0.166816 16 V 0.206092 -0.185714 17 V 0.210424 -0.199293 18 V 0.217077 -0.187845 19 V 0.223067 -0.219185 20 V 0.233607 -0.190251 21 V 0.235956 -0.179378 22 V 0.249194 -0.193981 Total kinetic energy from orbitals=-1.310210880726D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018720907 0.061992717 -0.000061584 2 6 0.079717131 -0.045462436 0.000097809 3 6 -0.079586504 -0.045180847 0.000024353 4 6 0.018603148 0.061770480 -0.000058635 5 1 0.002036183 -0.004983728 0.000002018 6 1 -0.002799220 -0.004470388 -0.000016490 7 1 0.002805960 -0.004487892 0.000000331 8 1 -0.002051301 -0.004996006 0.000001576 9 1 -0.004587835 -0.007100911 0.000006807 10 1 0.004583345 -0.007080988 0.000003814 ------------------------------------------------------------------- Cartesian Forces: Max 0.079717131 RMS 0.029102598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064816537 RMS 0.018978121 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 --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33709 0.33718 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46387 0.46436 0.46489 RFO step: Lambda=-2.98658378D-02 EMin= 2.14924760D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19048704 RMS(Int)= 0.00816547 Iteration 2 RMS(Cart)= 0.01098381 RMS(Int)= 0.00001876 Iteration 3 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 -0.04929 0.00000 -0.09983 -0.09983 2.53714 R2 2.02201 0.00204 0.00000 0.00506 0.00506 2.02707 R3 2.02201 0.00384 0.00000 0.00955 0.00955 2.03156 R4 2.63584 0.06482 0.00000 0.13101 0.13101 2.76684 R5 2.07809 -0.00527 0.00000 -0.01436 -0.01436 2.06373 R6 2.63643 -0.04900 0.00000 -0.09915 -0.09915 2.53728 R7 2.07825 -0.00529 0.00000 -0.01442 -0.01442 2.06383 R8 2.02201 0.00205 0.00000 0.00510 0.00510 2.02711 R9 2.02201 0.00386 0.00000 0.00959 0.00959 2.03159 A1 2.09440 0.00166 0.00000 0.00872 0.00872 2.10312 A2 2.09440 0.00676 0.00000 0.03563 0.03563 2.13002 A3 2.09440 -0.00842 0.00000 -0.04435 -0.04435 2.05004 A4 2.09429 0.02899 0.00000 0.11604 0.11604 2.21033 A5 2.09407 -0.01430 0.00000 -0.05699 -0.05699 2.03707 A6 2.09483 -0.01469 0.00000 -0.05904 -0.05904 2.03579 A7 2.09448 0.02898 0.00000 0.11598 0.11598 2.21046 A8 2.09459 -0.01468 0.00000 -0.05900 -0.05900 2.03559 A9 2.09411 -0.01430 0.00000 -0.05698 -0.05698 2.03713 A10 2.09440 0.00166 0.00000 0.00876 0.00876 2.10316 A11 2.09440 0.00677 0.00000 0.03568 0.03568 2.13008 A12 2.09440 -0.00844 0.00000 -0.04444 -0.04444 2.04995 D1 -3.14132 -0.00001 0.00000 -0.00021 -0.00021 -3.14154 D2 -0.00026 0.00001 0.00000 0.00013 0.00013 -0.00013 D3 0.00027 -0.00001 0.00000 -0.00011 -0.00011 0.00016 D4 3.14133 0.00001 0.00000 0.00023 0.00023 3.14156 D5 0.00023 0.00001 0.00000 0.00012 0.00012 0.00035 D6 -3.14158 0.00001 0.00000 0.00024 0.00024 -3.14134 D7 -3.14083 -0.00001 0.00000 -0.00022 -0.00022 -3.14105 D8 0.00054 -0.00001 0.00000 -0.00010 -0.00010 0.00044 D9 3.14138 0.00001 0.00000 0.00010 0.00010 3.14149 D10 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 Item Value Threshold Converged? Maximum Force 0.064817 0.000450 NO RMS Force 0.018978 0.000300 NO Maximum Displacement 0.534438 0.001800 NO RMS Displacement 0.185370 0.001200 NO Predicted change in Energy=-1.619660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763746 -0.667675 -1.157073 2 6 0 -1.565036 0.409592 -1.158074 3 6 0 -3.029187 0.409587 -1.158616 4 6 0 -3.830659 -0.667636 -1.157826 5 1 0 0.302775 -0.552893 -1.156702 6 1 0 -1.075333 1.385722 -1.158346 7 1 0 -3.518726 1.385858 -1.159678 8 1 0 -4.897189 -0.552758 -1.158239 9 1 0 -3.440035 -1.669233 -1.156792 10 1 0 -1.154543 -1.669182 -1.156705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342598 0.000000 3 C 2.508529 1.464151 0.000000 4 C 3.066913 2.508679 1.342672 0.000000 5 H 1.072680 2.101212 3.468189 4.135026 0.000000 6 H 2.076904 1.092080 2.184121 3.436292 2.378532 7 H 3.436120 2.184034 1.092133 2.077052 4.285164 8 H 4.135040 3.468337 2.101319 1.072699 5.199963 9 H 2.857558 2.799488 2.119031 1.075074 3.905744 10 H 1.075053 2.118917 2.799210 2.857392 1.835723 6 7 8 9 10 6 H 0.000000 7 H 2.443393 0.000000 8 H 4.285357 2.378738 0.000000 9 H 3.863233 3.056105 1.835705 0.000000 10 H 3.055932 3.862983 3.905611 2.285492 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533406 -0.508725 -0.000034 2 6 0 0.732134 0.568556 0.000033 3 6 0 -0.732017 0.568576 -0.000099 4 6 0 -1.533507 -0.508635 0.000070 5 1 0 2.599929 -0.393961 0.000129 6 1 0 1.221853 1.544678 0.000390 7 1 0 -1.221540 1.544855 -0.000259 8 1 0 -2.600035 -0.393739 0.000045 9 1 0 -1.142899 -1.510238 0.000209 10 1 0 1.142592 -1.510226 -0.000342 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3428814 5.7063466 4.5025270 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6283064427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000004 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485700646756E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012910424 0.008209863 -0.000020287 2 6 0.005240250 -0.004617178 0.000018608 3 6 -0.005311720 -0.004644648 0.000005852 4 6 0.012968041 0.008279289 -0.000007988 5 1 0.004210443 -0.004612331 0.000006131 6 1 -0.004460609 0.004810965 -0.000009960 7 1 0.004455234 0.004776779 -0.000004380 8 1 -0.004194426 -0.004603254 0.000002342 9 1 -0.003114650 -0.003790111 0.000004635 10 1 0.003117862 -0.003809372 0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968041 RMS 0.005102798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008619949 RMS 0.003640240 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-02 DEPred=-1.62D-02 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7271D-01 Trust test= 8.43D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.14648 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.22000 0.25515 Eigenvalues --- 0.33713 0.33869 0.36818 0.37230 0.37230 Eigenvalues --- 0.37239 0.45181 0.46411 0.50162 RFO step: Lambda=-2.09957492D-03 EMin= 2.14924760D-02 Quartic linear search produced a step of -0.02890. Iteration 1 RMS(Cart)= 0.02732987 RMS(Int)= 0.00042642 Iteration 2 RMS(Cart)= 0.00041866 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53714 -0.00316 0.00289 -0.01627 -0.01339 2.52376 R2 2.02707 0.00369 -0.00015 0.01006 0.00992 2.03699 R3 2.03156 0.00242 -0.00028 0.00718 0.00691 2.03846 R4 2.76684 -0.00480 -0.00379 0.00273 -0.00106 2.76579 R5 2.06373 0.00230 0.00042 0.00520 0.00561 2.06935 R6 2.53728 -0.00329 0.00287 -0.01646 -0.01359 2.52369 R7 2.06383 0.00227 0.00042 0.00512 0.00554 2.06937 R8 2.02711 0.00368 -0.00015 0.01003 0.00988 2.03699 R9 2.03159 0.00240 -0.00028 0.00715 0.00687 2.03846 A1 2.10312 0.00390 -0.00025 0.02417 0.02392 2.12704 A2 2.13002 0.00241 -0.00103 0.01771 0.01668 2.14670 A3 2.05004 -0.00631 0.00128 -0.04188 -0.04060 2.00945 A4 2.21033 -0.00456 -0.00335 -0.00897 -0.01232 2.19800 A5 2.03707 0.00862 0.00165 0.04254 0.04419 2.08126 A6 2.03579 -0.00406 0.00171 -0.03358 -0.03187 2.00392 A7 2.21046 -0.00458 -0.00335 -0.00906 -0.01241 2.19805 A8 2.03559 -0.00403 0.00171 -0.03341 -0.03170 2.00389 A9 2.03713 0.00861 0.00165 0.04246 0.04411 2.08124 A10 2.10316 0.00389 -0.00025 0.02413 0.02388 2.12704 A11 2.13008 0.00240 -0.00103 0.01767 0.01664 2.14672 A12 2.04995 -0.00629 0.00128 -0.04180 -0.04052 2.00943 D1 -3.14154 0.00000 0.00001 -0.00005 -0.00004 -3.14158 D2 -0.00013 0.00000 0.00000 0.00017 0.00017 0.00004 D3 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D4 3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14158 D5 0.00035 0.00000 0.00000 0.00007 0.00006 0.00042 D6 -3.14134 0.00000 -0.00001 0.00017 0.00016 -3.14118 D7 -3.14105 0.00000 0.00001 -0.00016 -0.00015 -3.14120 D8 0.00044 0.00000 0.00000 -0.00006 -0.00005 0.00039 D9 3.14149 0.00000 0.00000 0.00008 0.00008 3.14156 D10 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D11 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D12 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.008620 0.000450 NO RMS Force 0.003640 0.000300 NO Maximum Displacement 0.065948 0.001800 NO RMS Displacement 0.027403 0.001200 NO Predicted change in Energy=-1.081852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781575 -0.664201 -1.157111 2 6 0 -1.565346 0.417141 -1.158004 3 6 0 -3.028937 0.417174 -1.158570 4 6 0 -3.812785 -0.664069 -1.157830 5 1 0 0.293640 -0.587791 -1.156726 6 1 0 -1.105724 1.411065 -1.158394 7 1 0 -3.488492 1.411140 -1.159698 8 1 0 -4.887993 -0.587563 -1.158293 9 1 0 -3.425123 -1.670711 -1.156721 10 1 0 -1.169343 -1.670803 -1.156704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 2.493995 1.463592 0.000000 4 C 3.031211 2.493993 1.335479 0.000000 5 H 1.077927 2.113225 3.471236 4.107134 0.000000 6 H 2.100430 1.095052 2.164849 3.410919 2.440010 7 H 3.410931 2.164839 1.095062 2.100396 4.277880 8 H 4.107134 3.471227 2.113193 1.077926 5.181634 9 H 2.828676 2.796050 2.125142 1.078708 3.873230 10 H 1.078708 2.125166 2.796023 2.828658 1.820229 6 7 8 9 10 6 H 0.000000 7 H 2.382769 0.000000 8 H 4.277859 2.439963 0.000000 9 H 3.857066 3.082503 1.820220 0.000000 10 H 3.082525 3.857050 3.873212 2.255780 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515609 -0.508859 -0.000063 2 6 0 0.731794 0.572451 0.000080 3 6 0 -0.731798 0.572423 -0.000079 4 6 0 -1.515601 -0.508852 0.000059 5 1 0 2.590821 -0.432405 0.000082 6 1 0 1.191375 1.566395 0.000315 7 1 0 -1.191394 1.566371 -0.000327 8 1 0 -2.590812 -0.432391 -0.000047 9 1 0 -1.127897 -1.515478 0.000299 10 1 0 1.127883 -1.515477 -0.000310 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0400181 5.8131679 4.5547355 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7169640607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471677921388E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002782265 0.001140679 0.000000315 2 6 0.002437313 0.001681958 -0.000001363 3 6 -0.002412937 0.001727682 -0.000003473 4 6 0.002758661 0.001102703 0.000000888 5 1 0.001457282 -0.002337564 0.000000940 6 1 -0.001257469 0.001128691 -0.000000332 7 1 0.001259106 0.001127839 -0.000000264 8 1 -0.001459957 -0.002338193 0.000001024 9 1 -0.001619726 -0.001617780 0.000001286 10 1 0.001619992 -0.001616015 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782265 RMS 0.001492432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076082 RMS 0.001445393 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-03 DEPred=-1.08D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2768D-01 Trust test= 1.30D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.09681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16575 0.22000 0.24102 Eigenvalues --- 0.33713 0.33772 0.36466 0.37230 0.37230 Eigenvalues --- 0.37236 0.46411 0.48838 0.51831 RFO step: Lambda=-2.06843220D-04 EMin= 2.14924760D-02 Quartic linear search produced a step of 0.46113. Iteration 1 RMS(Cart)= 0.01647035 RMS(Int)= 0.00019244 Iteration 2 RMS(Cart)= 0.00020694 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52376 0.00245 -0.00617 0.00911 0.00294 2.52670 R2 2.03699 0.00129 0.00457 0.00135 0.00593 2.04291 R3 2.03846 0.00093 0.00319 0.00128 0.00446 2.04293 R4 2.76579 0.00147 -0.00049 0.00989 0.00940 2.77519 R5 2.06935 0.00050 0.00259 -0.00058 0.00201 2.07136 R6 2.52369 0.00250 -0.00627 0.00936 0.00309 2.52678 R7 2.06937 0.00050 0.00255 -0.00056 0.00200 2.07136 R8 2.03699 0.00129 0.00456 0.00138 0.00593 2.04292 R9 2.03846 0.00093 0.00317 0.00130 0.00447 2.04293 A1 2.12704 0.00188 0.01103 0.00802 0.01905 2.14609 A2 2.14670 0.00119 0.00769 0.00556 0.01325 2.15996 A3 2.00945 -0.00308 -0.01872 -0.01358 -0.03230 1.97714 A4 2.19800 -0.00172 -0.00568 -0.00225 -0.00793 2.19007 A5 2.08126 0.00253 0.02038 0.00141 0.02179 2.10305 A6 2.00392 -0.00081 -0.01470 0.00084 -0.01386 1.99006 A7 2.19805 -0.00173 -0.00572 -0.00225 -0.00797 2.19008 A8 2.00389 -0.00081 -0.01462 0.00078 -0.01384 1.99005 A9 2.08124 0.00254 0.02034 0.00147 0.02181 2.10306 A10 2.12704 0.00189 0.01101 0.00805 0.01906 2.14610 A11 2.14672 0.00119 0.00767 0.00558 0.01325 2.15997 A12 2.00943 -0.00308 -0.01869 -0.01362 -0.03231 1.97712 D1 -3.14158 0.00000 -0.00002 -0.00003 -0.00006 3.14155 D2 0.00004 0.00000 0.00008 -0.00013 -0.00005 -0.00001 D3 -0.00001 0.00000 -0.00008 0.00011 0.00003 0.00002 D4 -3.14158 0.00000 0.00002 0.00001 0.00003 -3.14154 D5 0.00042 0.00000 0.00003 0.00000 0.00003 0.00044 D6 -3.14118 0.00000 0.00007 -0.00005 0.00002 -3.14116 D7 -3.14120 0.00000 -0.00007 0.00009 0.00002 -3.14118 D8 0.00039 0.00000 -0.00002 0.00004 0.00002 0.00040 D9 3.14156 0.00000 0.00004 0.00000 0.00004 -3.14158 D10 -0.00001 0.00000 0.00006 -0.00004 0.00002 0.00001 D11 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D12 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.050563 0.001800 NO RMS Displacement 0.016492 0.001200 NO Predicted change in Energy=-2.585273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786796 -0.661995 -1.157101 2 6 0 -1.562846 0.426812 -1.157995 3 6 0 -3.031412 0.426874 -1.158579 4 6 0 -3.807588 -0.661899 -1.157821 5 1 0 0.293223 -0.614504 -1.156736 6 1 0 -1.116590 1.427973 -1.158385 7 1 0 -3.477576 1.428080 -1.159727 8 1 0 -4.887607 -0.614320 -1.158307 9 1 0 -3.424427 -1.672792 -1.156670 10 1 0 -1.170059 -1.672848 -1.156729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337070 0.000000 3 C 2.494783 1.468566 0.000000 4 C 3.020791 2.494825 1.337115 0.000000 5 H 1.081063 2.128224 3.483917 4.101085 0.000000 6 H 2.115829 1.096115 2.160727 3.407203 2.481792 7 H 3.407157 2.160725 1.096119 2.115874 4.288484 8 H 4.101088 3.483962 2.128273 1.081067 5.180831 9 H 2.824678 2.806033 2.136133 1.081074 3.865345 10 H 1.081070 2.136084 2.805971 2.824638 1.805903 6 7 8 9 10 6 H 0.000000 7 H 2.360987 0.000000 8 H 4.288535 2.481851 0.000000 9 H 3.865341 3.101329 1.805897 0.000000 10 H 3.101282 3.865281 3.865314 2.254368 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510380 -0.510636 -0.000059 2 6 0 0.734302 0.578152 0.000090 3 6 0 -0.734264 0.578178 -0.000085 4 6 0 -1.510412 -0.510615 0.000065 5 1 0 2.590398 -0.463118 0.000041 6 1 0 1.180533 1.579325 0.000334 7 1 0 -1.180454 1.579373 -0.000350 8 1 0 -2.590432 -0.463063 -0.000084 9 1 0 -1.127225 -1.521500 0.000342 10 1 0 1.127143 -1.521498 -0.000346 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7169377 5.8366864 4.5537389 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6501554073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469344503384E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001468357 0.002042040 -0.000005744 2 6 0.001059873 -0.001334169 0.000001220 3 6 -0.001097369 -0.001377430 0.000001015 4 6 0.001500573 0.002086822 -0.000001971 5 1 -0.000478616 -0.000091778 0.000001372 6 1 0.000120422 -0.000918768 0.000001642 7 1 -0.000121468 -0.000923903 0.000000431 8 1 0.000483366 -0.000088656 0.000000831 9 1 -0.000147758 0.000305553 -0.000000157 10 1 0.000149334 0.000300289 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086822 RMS 0.000844020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941727 RMS 0.000808361 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.33D-04 DEPred=-2.59D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 8.4853D-01 2.0893D-01 Trust test= 9.03D-01 RLast= 6.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.08675 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.17059 0.22000 0.23815 Eigenvalues --- 0.33713 0.34207 0.36760 0.37230 0.37230 Eigenvalues --- 0.37239 0.46411 0.50741 0.55613 RFO step: Lambda=-4.42365442D-05 EMin= 2.14924757D-02 Quartic linear search produced a step of -0.08649. Iteration 1 RMS(Cart)= 0.00590537 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52670 -0.00288 -0.00025 -0.00542 -0.00568 2.52102 R2 2.04291 -0.00048 -0.00051 -0.00025 -0.00077 2.04215 R3 2.04293 -0.00033 -0.00039 -0.00011 -0.00050 2.04243 R4 2.77519 -0.00062 -0.00081 0.00044 -0.00037 2.77481 R5 2.07136 -0.00079 -0.00017 -0.00190 -0.00207 2.06929 R6 2.52678 -0.00294 -0.00027 -0.00552 -0.00579 2.52099 R7 2.07136 -0.00079 -0.00017 -0.00191 -0.00208 2.06928 R8 2.04292 -0.00049 -0.00051 -0.00026 -0.00078 2.04214 R9 2.04293 -0.00034 -0.00039 -0.00012 -0.00051 2.04243 A1 2.14609 0.00007 -0.00165 0.00353 0.00188 2.14797 A2 2.15996 0.00000 -0.00115 0.00214 0.00099 2.16095 A3 1.97714 -0.00007 0.00279 -0.00567 -0.00287 1.97427 A4 2.19007 -0.00065 0.00069 -0.00403 -0.00335 2.18673 A5 2.10305 -0.00018 -0.00188 0.00193 0.00005 2.10310 A6 1.99006 0.00083 0.00120 0.00210 0.00330 1.99336 A7 2.19008 -0.00065 0.00069 -0.00405 -0.00336 2.18672 A8 1.99005 0.00083 0.00120 0.00212 0.00332 1.99337 A9 2.10306 -0.00018 -0.00189 0.00192 0.00004 2.10309 A10 2.14610 0.00007 -0.00165 0.00352 0.00187 2.14797 A11 2.15997 -0.00001 -0.00115 0.00212 0.00098 2.16094 A12 1.97712 -0.00007 0.00279 -0.00564 -0.00285 1.97427 D1 3.14155 0.00000 0.00000 0.00006 0.00007 -3.14157 D2 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 D3 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 D4 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D5 0.00044 0.00000 0.00000 0.00001 0.00001 0.00045 D6 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D7 -3.14118 0.00000 0.00000 0.00004 0.00004 -3.14114 D8 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 -3.14157 0.00000 0.00000 0.00002 0.00001 -3.14156 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.014792 0.001800 NO RMS Displacement 0.005905 0.001200 NO Predicted change in Energy=-2.424794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792293 -0.660663 -1.157132 2 6 0 -1.562961 0.428282 -1.158014 3 6 0 -3.031329 0.428344 -1.158592 4 6 0 -3.802072 -0.660529 -1.157825 5 1 0 0.287554 -0.618838 -1.156706 6 1 0 -1.113856 1.426967 -1.158366 7 1 0 -3.480365 1.427056 -1.159730 8 1 0 -4.881915 -0.618617 -1.158282 9 1 0 -3.416599 -1.670256 -1.156671 10 1 0 -1.177843 -1.670364 -1.156733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334065 0.000000 3 C 2.489823 1.468369 0.000000 4 C 3.009779 2.489805 1.334050 0.000000 5 H 1.080658 2.126233 3.480170 4.089839 0.000000 6 H 2.112251 1.095020 2.161933 3.403549 2.479772 7 H 3.403572 2.161941 1.095016 2.112229 4.287529 8 H 4.089838 3.480151 2.126215 1.080656 5.169469 9 H 2.811807 2.799971 2.133672 1.080805 3.850485 10 H 1.080807 2.133690 2.799998 2.811823 1.803634 6 7 8 9 10 6 H 0.000000 7 H 2.366509 0.000000 8 H 4.287503 2.479742 0.000000 9 H 3.859458 3.097970 1.803634 0.000000 10 H 3.097992 3.859485 3.850497 2.238756 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504897 -0.510209 -0.000071 2 6 0 0.734177 0.578699 0.000085 3 6 0 -0.734192 0.578691 -0.000088 4 6 0 -1.504883 -0.510219 0.000065 5 1 0 2.584742 -0.468332 0.000088 6 1 0 1.183234 1.577406 0.000365 7 1 0 -1.183275 1.577382 -0.000346 8 1 0 -2.584727 -0.468359 -0.000062 9 1 0 -1.119361 -1.519929 0.000348 10 1 0 1.119396 -1.519929 -0.000332 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7236509 5.8694541 4.5739871 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7149985101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469187885748E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066964 -0.001181604 0.000004110 2 6 -0.000706750 0.001449771 -0.000000153 3 6 0.000719747 0.001462625 -0.000001773 4 6 -0.001078695 -0.001197632 0.000002086 5 1 -0.000091217 -0.000014109 -0.000001410 6 1 0.000099546 -0.000209964 -0.000000227 7 1 -0.000098445 -0.000206740 -0.000000532 8 1 0.000089148 -0.000015236 -0.000000185 9 1 -0.000028372 -0.000044764 -0.000000458 10 1 0.000028075 -0.000042347 -0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462625 RMS 0.000592162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614599 RMS 0.000409155 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.57D-05 DEPred=-2.42D-05 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6250D-02 Trust test= 6.46D-01 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.09267 0.15832 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.22000 0.23323 Eigenvalues --- 0.33485 0.33713 0.36613 0.37230 0.37230 Eigenvalues --- 0.37237 0.46411 0.50839 0.81354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.46220501D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73673 0.26327 Iteration 1 RMS(Cart)= 0.00098066 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52102 0.00159 0.00149 0.00063 0.00213 2.52314 R2 2.04215 -0.00009 0.00020 -0.00059 -0.00039 2.04176 R3 2.04243 0.00003 0.00013 -0.00025 -0.00011 2.04232 R4 2.77481 0.00040 0.00010 -0.00009 0.00001 2.77482 R5 2.06929 -0.00015 0.00055 -0.00098 -0.00043 2.06886 R6 2.52099 0.00161 0.00152 0.00062 0.00215 2.52314 R7 2.06928 -0.00015 0.00055 -0.00098 -0.00043 2.06885 R8 2.04214 -0.00009 0.00020 -0.00059 -0.00038 2.04176 R9 2.04243 0.00003 0.00013 -0.00024 -0.00011 2.04231 A1 2.14797 -0.00001 -0.00050 -0.00008 -0.00057 2.14740 A2 2.16095 0.00005 -0.00026 0.00008 -0.00018 2.16077 A3 1.97427 -0.00004 0.00076 0.00000 0.00075 1.97502 A4 2.18673 0.00009 0.00088 -0.00063 0.00025 2.18698 A5 2.10310 -0.00023 -0.00001 -0.00146 -0.00147 2.10163 A6 1.99336 0.00014 -0.00087 0.00209 0.00122 1.99457 A7 2.18672 0.00010 0.00088 -0.00063 0.00026 2.18698 A8 1.99337 0.00013 -0.00087 0.00208 0.00121 1.99458 A9 2.10309 -0.00023 -0.00001 -0.00145 -0.00146 2.10163 A10 2.14797 -0.00001 -0.00049 -0.00008 -0.00057 2.14740 A11 2.16094 0.00005 -0.00026 0.00008 -0.00018 2.16077 A12 1.97427 -0.00004 0.00075 0.00000 0.00075 1.97502 D1 -3.14157 0.00000 -0.00002 -0.00003 -0.00005 3.14157 D2 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D3 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 D4 3.14158 0.00000 0.00002 0.00003 0.00005 -3.14156 D5 0.00045 0.00000 0.00000 0.00003 0.00002 0.00047 D6 -3.14116 0.00000 0.00000 0.00003 0.00003 -3.14113 D7 -3.14114 0.00000 -0.00001 0.00001 0.00000 -3.14114 D8 0.00043 0.00000 -0.00001 0.00001 0.00000 0.00044 D9 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14156 0.00000 0.00000 -0.00001 -0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.002127 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-4.015719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791364 -0.660981 -1.157116 2 6 0 -1.562956 0.428687 -1.157996 3 6 0 -3.031328 0.428747 -1.158590 4 6 0 -3.803006 -0.660856 -1.157817 5 1 0 0.288244 -0.618273 -1.156722 6 1 0 -1.112730 1.426617 -1.158358 7 1 0 -3.481476 1.426711 -1.159751 8 1 0 -4.882610 -0.618060 -1.158293 9 1 0 -3.417631 -1.670557 -1.156655 10 1 0 -1.176820 -1.670653 -1.156754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335190 0.000000 3 C 2.490974 1.468372 0.000000 4 C 3.011641 2.490969 1.335186 0.000000 5 H 1.080453 2.126751 3.480778 4.091471 0.000000 6 H 2.112190 1.094791 2.162582 3.405161 2.478772 7 H 3.405168 2.162585 1.094790 2.112183 4.288678 8 H 4.091471 3.480773 2.126746 1.080452 5.170854 9 H 2.813631 2.801187 2.134552 1.080746 3.852377 10 H 1.080747 2.134557 2.801194 2.813635 1.803862 6 7 8 9 10 6 H 0.000000 7 H 2.368746 0.000000 8 H 4.288671 2.478763 0.000000 9 H 3.860707 3.097927 1.803861 0.000000 10 H 3.097934 3.860714 3.852380 2.240811 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505823 -0.510563 -0.000067 2 6 0 0.734184 0.579073 0.000094 3 6 0 -0.734188 0.579071 -0.000092 4 6 0 -1.505819 -0.510566 0.000069 5 1 0 2.585429 -0.467809 0.000060 6 1 0 1.184367 1.577022 0.000364 7 1 0 -1.184379 1.577015 -0.000372 8 1 0 -2.585425 -0.467816 -0.000074 9 1 0 -1.120401 -1.520251 0.000359 10 1 0 1.120410 -1.520251 -0.000363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086780 5.8636972 4.5697616 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007267438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143538937E-01 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083459 -0.000059174 -0.000001703 2 6 -0.000067722 0.000190609 -0.000000277 3 6 0.000071441 0.000194298 -0.000000183 4 6 -0.000086844 -0.000063829 0.000000103 5 1 -0.000045371 -0.000022846 0.000000569 6 1 0.000021580 -0.000105359 0.000000832 7 1 -0.000021293 -0.000104380 -0.000000244 8 1 0.000044792 -0.000023144 0.000000163 9 1 -0.000028560 -0.000003425 0.000000175 10 1 0.000028518 -0.000002749 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194298 RMS 0.000067218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114582 RMS 0.000044979 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.43D-06 DEPred=-4.02D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-03 DXNew= 8.4853D-01 1.3089D-02 Trust test= 1.10D+00 RLast= 4.36D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.09417 0.13376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.22000 0.23409 Eigenvalues --- 0.32359 0.33713 0.36336 0.37227 0.37230 Eigenvalues --- 0.37230 0.46411 0.52387 0.79215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.35683142D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33263 -0.24339 -0.08924 Iteration 1 RMS(Cart)= 0.00041231 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52314 0.00011 0.00020 0.00000 0.00020 2.52334 R2 2.04176 -0.00005 -0.00020 0.00002 -0.00018 2.04158 R3 2.04232 -0.00001 -0.00008 0.00004 -0.00004 2.04227 R4 2.77482 0.00002 -0.00003 0.00000 -0.00003 2.77479 R5 2.06886 -0.00009 -0.00033 -0.00004 -0.00037 2.06848 R6 2.52314 0.00011 0.00020 0.00002 0.00021 2.52335 R7 2.06885 -0.00009 -0.00033 -0.00004 -0.00037 2.06848 R8 2.04176 -0.00005 -0.00020 0.00002 -0.00018 2.04158 R9 2.04231 -0.00001 -0.00008 0.00004 -0.00004 2.04227 A1 2.14740 0.00001 -0.00002 0.00012 0.00010 2.14749 A2 2.16077 0.00002 0.00003 0.00016 0.00019 2.16096 A3 1.97502 -0.00003 -0.00001 -0.00028 -0.00029 1.97473 A4 2.18698 -0.00003 -0.00022 -0.00003 -0.00025 2.18673 A5 2.10163 -0.00005 -0.00048 0.00005 -0.00043 2.10120 A6 1.99457 0.00008 0.00070 -0.00002 0.00068 1.99525 A7 2.18698 -0.00003 -0.00021 -0.00003 -0.00024 2.18673 A8 1.99458 0.00008 0.00070 -0.00003 0.00067 1.99525 A9 2.10163 -0.00005 -0.00048 0.00005 -0.00043 2.10120 A10 2.14740 0.00001 -0.00002 0.00012 0.00010 2.14750 A11 2.16077 0.00002 0.00003 0.00017 0.00019 2.16096 A12 1.97502 -0.00003 -0.00001 -0.00029 -0.00029 1.97473 D1 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14157 D2 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 D3 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D4 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14159 D5 0.00047 0.00000 0.00001 0.00001 0.00002 0.00050 D6 -3.14113 0.00000 0.00001 0.00001 0.00002 -3.14112 D7 -3.14114 0.00000 0.00000 0.00004 0.00004 -3.14110 D8 0.00044 0.00000 0.00000 0.00003 0.00003 0.00047 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14158 0.00000 0.00000 0.00002 0.00001 -3.14156 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.534808D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3352 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0805 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.0369 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.8027 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.1604 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3046 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4148 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 114.2806 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 125.3045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.2809 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.4146 -DE/DX = -0.0001 ! ! A10 A(3,4,8) 123.0368 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.8027 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.1605 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -180.0012 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 180.002 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0272 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -179.9736 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.9742 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.025 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) -179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791364 -0.660981 -1.157116 2 6 0 -1.562956 0.428687 -1.157996 3 6 0 -3.031328 0.428747 -1.158590 4 6 0 -3.803006 -0.660856 -1.157817 5 1 0 0.288244 -0.618273 -1.156722 6 1 0 -1.112730 1.426617 -1.158358 7 1 0 -3.481476 1.426711 -1.159751 8 1 0 -4.882610 -0.618060 -1.158293 9 1 0 -3.417631 -1.670557 -1.156655 10 1 0 -1.176820 -1.670653 -1.156754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335190 0.000000 3 C 2.490974 1.468372 0.000000 4 C 3.011641 2.490969 1.335186 0.000000 5 H 1.080453 2.126751 3.480778 4.091471 0.000000 6 H 2.112190 1.094791 2.162582 3.405161 2.478772 7 H 3.405168 2.162585 1.094790 2.112183 4.288678 8 H 4.091471 3.480773 2.126746 1.080452 5.170854 9 H 2.813631 2.801187 2.134552 1.080746 3.852377 10 H 1.080747 2.134557 2.801194 2.813635 1.803862 6 7 8 9 10 6 H 0.000000 7 H 2.368746 0.000000 8 H 4.288671 2.478763 0.000000 9 H 3.860707 3.097927 1.803861 0.000000 10 H 3.097934 3.860714 3.852380 2.240811 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505823 -0.510563 -0.000067 2 6 0 0.734184 0.579073 0.000094 3 6 0 -0.734188 0.579071 -0.000092 4 6 0 -1.505819 -0.510566 0.000069 5 1 0 2.585429 -0.467809 0.000060 6 1 0 1.184367 1.577022 0.000364 7 1 0 -1.184379 1.577015 -0.000372 8 1 0 -2.585425 -0.467816 -0.000074 9 1 0 -1.120401 -1.520251 0.000359 10 1 0 1.120410 -1.520251 -0.000363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086780 5.8636972 4.5697616 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07398 0.16135 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 1 1 C 1S 0.37189 0.47547 0.36565 0.23634 -0.05429 2 1PX -0.11235 -0.02037 0.09063 0.13520 -0.36363 3 1PY 0.10744 0.10581 -0.13992 -0.32959 -0.13861 4 1PZ 0.00001 0.00002 -0.00001 -0.00008 -0.00005 5 2 C 1S 0.50460 0.32707 -0.29114 -0.30671 0.01061 6 1PX -0.05709 0.22297 0.22206 -0.16545 -0.30689 7 1PY -0.09624 -0.10784 -0.24420 -0.13907 -0.30648 8 1PZ -0.00003 -0.00001 -0.00001 -0.00008 -0.00007 9 3 C 1S 0.50461 -0.32706 -0.29114 0.30671 0.01061 10 1PX 0.05708 0.22297 -0.22206 -0.16545 0.30689 11 1PY -0.09625 0.10784 -0.24420 0.13908 -0.30648 12 1PZ 0.00002 -0.00001 0.00001 -0.00008 0.00007 13 4 C 1S 0.37191 -0.47546 0.36564 -0.23634 -0.05430 14 1PX 0.11235 -0.02037 -0.09063 0.13519 0.36364 15 1PY 0.10745 -0.10580 -0.13992 0.32959 -0.13860 16 1PZ -0.00001 0.00002 0.00001 -0.00007 0.00006 17 5 H 1S 0.12400 0.21217 0.21784 0.19463 -0.26275 18 6 H 1S 0.17937 0.14394 -0.20648 -0.26388 -0.26150 19 7 H 1S 0.17937 -0.14393 -0.20648 0.26388 -0.26150 20 8 H 1S 0.12400 -0.21216 0.21784 -0.19463 -0.26276 21 9 H 1S 0.15108 -0.16815 0.23393 -0.26256 0.14131 22 10 H 1S 0.15107 0.16816 0.23393 0.26256 0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 1 1 C 1S -0.01550 -0.04064 0.03628 0.00192 0.00006 2 1PX -0.11869 0.49603 0.11051 -0.32809 -0.00008 3 1PY 0.44656 0.03498 0.39243 -0.12050 0.00012 4 1PZ 0.00011 0.00014 -0.00014 -0.00008 0.43717 5 2 C 1S 0.01061 -0.04939 -0.08360 -0.05113 -0.00005 6 1PX 0.29687 0.01393 0.00459 0.42195 -0.00007 7 1PY -0.31270 0.28806 -0.35727 0.14991 -0.00040 8 1PZ 0.00000 0.00019 -0.00044 0.00006 0.55577 9 3 C 1S 0.01060 0.04939 0.08360 -0.05113 0.00005 10 1PX -0.29686 0.01393 0.00458 -0.42195 -0.00007 11 1PY -0.31270 -0.28806 0.35727 0.14991 0.00040 12 1PZ 0.00000 0.00019 -0.00044 -0.00007 0.55577 13 4 C 1S -0.01550 0.04064 -0.03628 0.00192 -0.00005 14 1PX 0.11869 0.49603 0.11051 0.32809 -0.00008 15 1PY 0.44656 -0.03498 -0.39243 -0.12050 -0.00012 16 1PZ -0.00011 0.00015 -0.00014 0.00008 0.43717 17 5 H 1S -0.08492 0.33759 0.11952 -0.27501 0.00001 18 6 H 1S -0.11682 0.16705 -0.31701 0.23576 -0.00025 19 7 H 1S -0.11682 -0.16705 0.31701 0.23576 0.00025 20 8 H 1S -0.08492 -0.33758 -0.11952 -0.27501 -0.00001 21 9 H 1S -0.28174 0.15361 0.28817 0.20855 0.00014 22 10 H 1S -0.28174 -0.15361 -0.28817 0.20854 -0.00013 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07398 0.16135 0.18989 1 1 C 1S -0.00001 -0.00001 0.00003 0.01008 0.09237 2 1PX -0.00005 -0.00005 -0.00007 0.14130 -0.02264 3 1PY -0.00015 -0.00016 -0.00007 0.00655 0.32164 4 1PZ 0.56533 0.55577 0.42474 0.00002 0.00005 5 2 C 1S 0.00000 0.00000 -0.00001 -0.27621 0.02275 6 1PX -0.00004 0.00005 0.00006 0.58437 -0.01529 7 1PY -0.00006 0.00010 0.00014 0.02534 0.40257 8 1PZ 0.42475 -0.43717 -0.56532 0.00007 0.00013 9 3 C 1S 0.00000 -0.00001 -0.00001 0.27620 0.02275 10 1PX 0.00004 0.00005 -0.00006 0.58437 0.01528 11 1PY -0.00007 -0.00010 0.00014 -0.02534 0.40257 12 1PZ -0.42474 -0.43717 0.56533 0.00007 -0.00014 13 4 C 1S -0.00001 0.00001 0.00002 -0.01007 0.09236 14 1PX 0.00005 -0.00006 0.00007 0.14130 0.02264 15 1PY -0.00015 0.00015 -0.00007 -0.00654 0.32163 16 1PZ -0.56532 0.55577 -0.42474 0.00002 -0.00005 17 5 H 1S 0.00001 0.00000 -0.00001 -0.22263 -0.08041 18 6 H 1S 0.00004 0.00003 -0.00004 -0.05719 -0.39952 19 7 H 1S 0.00004 -0.00003 -0.00004 0.05718 -0.39952 20 8 H 1S 0.00001 0.00000 -0.00001 0.22263 -0.08042 21 9 H 1S 0.00000 0.00000 0.00000 -0.09296 0.24209 22 10 H 1S 0.00000 0.00000 0.00000 0.09296 0.24209 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21559 0.21593 0.23004 0.23269 1 1 C 1S 0.12985 0.16689 0.11783 0.42494 -0.19122 2 1PX -0.16537 -0.16680 -0.44908 0.05122 -0.37583 3 1PY -0.08768 0.42959 0.08768 -0.17525 -0.07592 4 1PZ -0.00005 0.00009 -0.00004 -0.00004 -0.00006 5 2 C 1S -0.34735 -0.30094 -0.25731 -0.01804 -0.04063 6 1PX -0.00542 -0.15525 -0.16007 -0.03876 0.23901 7 1PY -0.22298 0.31570 0.16305 0.14162 0.13267 8 1PZ -0.00003 0.00003 0.00003 0.00004 0.00005 9 3 C 1S 0.34730 0.30054 -0.25784 -0.01806 0.04067 10 1PX -0.00539 -0.15499 0.16030 0.03876 0.23898 11 1PY 0.22301 -0.31545 0.16350 0.14162 -0.13265 12 1PZ -0.00004 0.00003 -0.00003 -0.00004 0.00006 13 4 C 1S -0.12982 -0.16670 0.11811 0.42494 0.19120 14 1PX -0.16529 -0.16611 0.44937 -0.05121 -0.37580 15 1PY 0.08770 -0.42946 0.08833 -0.17523 0.07587 16 1PZ -0.00005 0.00009 0.00004 0.00004 -0.00006 17 5 H 1S 0.06425 0.00045 0.33857 -0.32289 0.46055 18 6 H 1S 0.45319 0.02051 0.10135 -0.07558 -0.15763 19 7 H 1S -0.45317 -0.02035 0.10146 -0.07557 0.15758 20 8 H 1S -0.06420 0.00006 0.33858 -0.32288 -0.46051 21 9 H 1S 0.26120 -0.21338 -0.18141 -0.39273 0.05603 22 10 H 1S -0.26123 0.21309 -0.18169 -0.39274 -0.05606 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14756 0.36574 2 1PX 0.14234 -0.08249 3 1PY 0.30630 -0.16422 4 1PZ 0.00009 -0.00005 5 2 C 1S -0.30097 0.02262 6 1PX -0.24428 -0.00035 7 1PY -0.09023 0.30141 8 1PZ -0.00005 0.00005 9 3 C 1S -0.30098 -0.02262 10 1PX 0.24432 -0.00035 11 1PY -0.09024 -0.30141 12 1PZ 0.00005 0.00005 13 4 C 1S 0.14760 -0.36575 14 1PX -0.14240 -0.08249 15 1PY 0.30633 0.16422 16 1PZ -0.00009 -0.00005 17 5 H 1S -0.24478 -0.15191 18 6 H 1S 0.33460 -0.21760 19 7 H 1S 0.33464 0.21760 20 8 H 1S -0.24485 0.15192 21 9 H 1S 0.18386 0.41312 22 10 H 1S 0.18385 -0.41311 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03686 1.10349 3 1PY -0.05120 0.05237 1.07863 4 1PZ 0.00000 0.00002 0.00002 1.02143 5 2 C 1S 0.32473 -0.30657 0.41107 0.00006 1.10540 6 1PX 0.27870 -0.11007 0.33493 -0.00005 0.01492 7 1PY -0.42424 0.34971 -0.37419 -0.00027 0.06265 8 1PZ -0.00006 -0.00005 -0.00027 0.96617 0.00002 9 3 C 1S -0.00324 0.02089 0.00645 0.00001 0.26352 10 1PX -0.01264 0.03209 -0.01329 -0.00001 0.47548 11 1PY 0.01101 0.00251 0.00861 0.00003 -0.02946 12 1PZ 0.00000 0.00001 -0.00002 0.00570 0.00007 13 4 C 1S -0.01938 0.01239 0.00788 -0.00002 -0.00324 14 1PX -0.01239 0.00432 0.00365 0.00001 -0.02089 15 1PY 0.00788 -0.00365 -0.02156 -0.00009 0.00645 16 1PZ 0.00002 0.00001 0.00009 -0.25695 -0.00001 17 5 H 1S 0.55663 0.80863 0.06298 0.00011 -0.01489 18 6 H 1S -0.00910 0.00393 -0.02505 -0.00001 0.56164 19 7 H 1S 0.03978 -0.03297 0.04038 0.00005 -0.02342 20 8 H 1S 0.00666 -0.00197 -0.00507 0.00001 0.05299 21 9 H 1S 0.00204 -0.01234 0.00035 0.00001 -0.02034 22 10 H 1S 0.55321 -0.31621 -0.74846 -0.00022 0.00425 6 7 8 9 10 6 1PX 0.98046 7 1PY 0.03418 1.04934 8 1PZ 0.00001 0.00002 0.97857 9 3 C 1S -0.47548 -0.02946 -0.00007 1.10540 10 1PX -0.67123 -0.02883 -0.00012 -0.01492 0.98046 11 1PY 0.02882 0.08297 0.00002 0.06265 -0.03418 12 1PZ -0.00012 -0.00002 0.25695 -0.00002 0.00001 13 4 C 1S 0.01264 0.01101 0.00000 0.32473 -0.27869 14 1PX 0.03209 -0.00251 0.00001 0.30656 -0.11006 15 1PY 0.01329 0.00861 0.00002 0.41107 -0.33492 16 1PZ 0.00000 -0.00003 0.00570 -0.00006 -0.00005 17 5 H 1S 0.00207 0.01065 0.00000 0.05299 0.07935 18 6 H 1S 0.33117 0.73546 0.00020 -0.02342 -0.02466 19 7 H 1S 0.02466 0.00524 -0.00001 0.56164 -0.33117 20 8 H 1S -0.07935 -0.00774 -0.00001 -0.01489 -0.00207 21 9 H 1S 0.02744 0.00067 0.00000 0.00425 0.01019 22 10 H 1S -0.01019 0.01690 0.00000 -0.02034 -0.02744 11 12 13 14 15 11 1PY 1.04934 12 1PZ -0.00002 0.97858 13 4 C 1S -0.42424 0.00006 1.12017 14 1PX -0.34971 -0.00005 -0.03685 1.10349 15 1PY -0.37419 0.00027 -0.05120 -0.05237 1.07863 16 1PZ 0.00027 0.96617 0.00001 0.00002 -0.00003 17 5 H 1S -0.00774 0.00001 0.00666 0.00197 -0.00507 18 6 H 1S 0.00524 0.00001 0.03978 0.03297 0.04038 19 7 H 1S 0.73546 -0.00020 -0.00910 -0.00393 -0.02505 20 8 H 1S 0.01065 0.00000 0.55663 -0.80863 0.06297 21 9 H 1S 0.01690 0.00000 0.55321 0.31621 -0.74846 22 10 H 1S 0.00067 0.00000 0.00204 0.01234 0.00035 16 17 18 19 20 16 1PZ 1.02142 17 5 H 1S -0.00001 0.85171 18 6 H 1S -0.00005 -0.02251 0.86233 19 7 H 1S 0.00001 -0.01325 -0.01267 0.86233 20 8 H 1S -0.00011 0.00714 -0.01325 -0.02251 0.85171 21 9 H 1S 0.00022 -0.00269 0.00663 0.08907 -0.00076 22 10 H 1S -0.00001 -0.00076 0.08907 0.00663 -0.00269 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.03307 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10349 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10540 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 0.98046 7 1PY 0.00000 1.04934 8 1PZ 0.00000 0.00000 0.97857 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98046 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 1.04934 12 1PZ 0.00000 0.97858 13 4 C 1S 0.00000 0.00000 1.12017 14 1PX 0.00000 0.00000 0.00000 1.10349 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07863 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 1.02142 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.86233 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 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 0.84846 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10349 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.10540 6 1PX 0.98046 7 1PY 1.04934 8 1PZ 0.97857 9 3 C 1S 1.10540 10 1PX 0.98046 11 1PY 1.04934 12 1PZ 0.97858 13 4 C 1S 1.12017 14 1PX 1.10349 15 1PY 1.07863 16 1PZ 1.02142 17 5 H 1S 0.85171 18 6 H 1S 0.86233 19 7 H 1S 0.86233 20 8 H 1S 0.85171 21 9 H 1S 0.84846 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851712 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862334 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 0.862334 0.000000 0.000000 0.000000 8 H 0.000000 0.851712 0.000000 0.000000 9 H 0.000000 0.000000 0.848463 0.000000 10 H 0.000000 0.000000 0.000000 0.848463 Mulliken charges: 1 1 C -0.323716 2 C -0.113774 3 C -0.113774 4 C -0.323717 5 H 0.148288 6 H 0.137666 7 H 0.137666 8 H 0.148288 9 H 0.151537 10 H 0.151537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023892 2 C 0.023892 3 C 0.023892 4 C -0.023892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.070072674378D+01 E-N=-1.145168081027D+02 KE=-1.311498870036D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034458 -1.014455 2 O -0.940376 -0.918025 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620589 -0.584013 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426572 10 O -0.437426 -0.402460 11 O -0.351702 -0.334910 12 V 0.011057 -0.246691 13 V 0.073978 -0.204898 14 V 0.161346 -0.165081 15 V 0.189887 -0.192187 16 V 0.213400 -0.227113 17 V 0.215588 -0.130199 18 V 0.215926 -0.165376 19 V 0.230037 -0.221615 20 V 0.232695 -0.178910 21 V 0.234011 -0.179224 22 V 0.244734 -0.191760 Total kinetic energy from orbitals=-1.311498870036D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|MMN115|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||exercise1_butadiene_opt_trial1_pm6_MOS||0,1|C,-0.7913642016,-0. 6609813147,-1.1571163828|C,-1.562956325,0.4286874113,-1.1579959623|C,- 3.0313283508,0.4287474146,-1.158589593|C,-3.8030055094,-0.6608556672,- 1.1578169638|H,0.2882439044,-0.6182731948,-1.1567215937|H,-1.112730460 9,1.4266172277,-1.1583576914|H,-3.4814762089,1.4267105945,-1.159750934 4|H,-4.8826096152,-0.6180604251,-1.1582928695|H,-3.4176307179,-1.67055 72409,-1.15665475|H,-1.1768201146,-1.6706532453,-1.1567541791||Version =EM64W-G09RevD.01|State=1-A|HF=0.0469144|RMSD=2.232e-009|RMSF=6.722e-0 05|Dipole=0.0000004,0.0288206,-0.0000325|PG=C01 [X(C4H6)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:28:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" -------------------------------------- exercise1_butadiene_opt_trial1_pm6_MOS -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7913642016,-0.6609813147,-1.1571163828 C,0,-1.562956325,0.4286874113,-1.1579959623 C,0,-3.0313283508,0.4287474146,-1.158589593 C,0,-3.8030055094,-0.6608556672,-1.1578169638 H,0,0.2882439044,-0.6182731948,-1.1567215937 H,0,-1.1127304609,1.4266172277,-1.1583576914 H,0,-3.4814762089,1.4267105945,-1.1597509344 H,0,-4.8826096152,-0.6180604251,-1.1582928695 H,0,-3.4176307179,-1.6705572409,-1.15665475 H,0,-1.1768201146,-1.6706532453,-1.1567541791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0805 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4684 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3352 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.0369 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 123.8027 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.1604 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.3046 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4148 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.2806 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.3045 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.2809 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.4146 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.0368 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 123.8027 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 113.1605 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.9988 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) -179.998 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0272 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -179.9736 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -179.9742 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 0.025 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) 179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,8) 0.0007 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,9) -179.9991 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 -0.791364 -0.660981 -1.157116 2 6 0 -1.562956 0.428687 -1.157996 3 6 0 -3.031328 0.428747 -1.158590 4 6 0 -3.803006 -0.660856 -1.157817 5 1 0 0.288244 -0.618273 -1.156722 6 1 0 -1.112730 1.426617 -1.158358 7 1 0 -3.481476 1.426711 -1.159751 8 1 0 -4.882610 -0.618060 -1.158293 9 1 0 -3.417631 -1.670557 -1.156655 10 1 0 -1.176820 -1.670653 -1.156754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335190 0.000000 3 C 2.490974 1.468372 0.000000 4 C 3.011641 2.490969 1.335186 0.000000 5 H 1.080453 2.126751 3.480778 4.091471 0.000000 6 H 2.112190 1.094791 2.162582 3.405161 2.478772 7 H 3.405168 2.162585 1.094790 2.112183 4.288678 8 H 4.091471 3.480773 2.126746 1.080452 5.170854 9 H 2.813631 2.801187 2.134552 1.080746 3.852377 10 H 1.080747 2.134557 2.801194 2.813635 1.803862 6 7 8 9 10 6 H 0.000000 7 H 2.368746 0.000000 8 H 4.288671 2.478763 0.000000 9 H 3.860707 3.097927 1.803861 0.000000 10 H 3.097934 3.860714 3.852380 2.240811 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505823 -0.510563 -0.000067 2 6 0 0.734184 0.579073 0.000094 3 6 0 -0.734188 0.579071 -0.000092 4 6 0 -1.505819 -0.510566 0.000069 5 1 0 2.585429 -0.467809 0.000060 6 1 0 1.184367 1.577022 0.000364 7 1 0 -1.184379 1.577015 -0.000372 8 1 0 -2.585425 -0.467816 -0.000074 9 1 0 -1.120401 -1.520251 0.000359 10 1 0 1.120410 -1.520251 -0.000363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086780 5.8636972 4.5697616 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845592440102 -0.964824254762 -0.000126340311 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 1.387406584146 1.094289505852 0.000177430197 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 -1.387414612685 1.094285046878 -0.000173560410 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 -2.845584995229 -0.964829264945 0.000130691269 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 4.885752782538 -0.884030920774 0.000114214391 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 2.238129669028 2.980139928352 0.000687070119 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 -2.238151635404 2.980126878894 -0.000702330190 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 -4.885744698915 -0.884044591371 -0.000140670933 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 -2.117250379778 -2.872858677292 0.000678292689 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 2.117267764527 -2.872858815949 -0.000685900549 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007267438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_butadiene_opt_trial1_pm6_MOS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469143538935E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.40D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.69D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.19D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07398 0.16135 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 1 1 C 1S 0.37189 0.47547 0.36565 0.23634 -0.05429 2 1PX -0.11235 -0.02037 0.09063 0.13520 -0.36363 3 1PY 0.10744 0.10581 -0.13992 -0.32959 -0.13861 4 1PZ 0.00001 0.00002 -0.00001 -0.00008 -0.00005 5 2 C 1S 0.50460 0.32707 -0.29114 -0.30671 0.01061 6 1PX -0.05709 0.22297 0.22206 -0.16545 -0.30689 7 1PY -0.09624 -0.10784 -0.24420 -0.13907 -0.30648 8 1PZ -0.00003 -0.00001 -0.00001 -0.00008 -0.00007 9 3 C 1S 0.50461 -0.32706 -0.29114 0.30671 0.01061 10 1PX 0.05708 0.22297 -0.22206 -0.16545 0.30689 11 1PY -0.09625 0.10784 -0.24420 0.13908 -0.30648 12 1PZ 0.00002 -0.00001 0.00001 -0.00008 0.00007 13 4 C 1S 0.37191 -0.47546 0.36564 -0.23634 -0.05430 14 1PX 0.11235 -0.02037 -0.09063 0.13519 0.36364 15 1PY 0.10745 -0.10580 -0.13992 0.32959 -0.13860 16 1PZ -0.00001 0.00002 0.00001 -0.00007 0.00006 17 5 H 1S 0.12400 0.21217 0.21784 0.19463 -0.26275 18 6 H 1S 0.17937 0.14394 -0.20648 -0.26388 -0.26150 19 7 H 1S 0.17937 -0.14393 -0.20648 0.26388 -0.26150 20 8 H 1S 0.12400 -0.21216 0.21784 -0.19463 -0.26276 21 9 H 1S 0.15108 -0.16815 0.23393 -0.26256 0.14131 22 10 H 1S 0.15107 0.16816 0.23393 0.26256 0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 1 1 C 1S -0.01550 -0.04064 0.03628 0.00192 0.00006 2 1PX -0.11869 0.49603 0.11051 -0.32809 -0.00008 3 1PY 0.44656 0.03498 0.39243 -0.12050 0.00012 4 1PZ 0.00011 0.00014 -0.00014 -0.00008 0.43717 5 2 C 1S 0.01061 -0.04939 -0.08360 -0.05113 -0.00005 6 1PX 0.29687 0.01393 0.00459 0.42195 -0.00007 7 1PY -0.31270 0.28806 -0.35727 0.14991 -0.00040 8 1PZ 0.00000 0.00019 -0.00044 0.00006 0.55577 9 3 C 1S 0.01060 0.04939 0.08360 -0.05113 0.00005 10 1PX -0.29686 0.01393 0.00458 -0.42195 -0.00007 11 1PY -0.31270 -0.28806 0.35727 0.14991 0.00040 12 1PZ 0.00000 0.00019 -0.00044 -0.00007 0.55577 13 4 C 1S -0.01550 0.04064 -0.03628 0.00192 -0.00005 14 1PX 0.11869 0.49603 0.11051 0.32809 -0.00008 15 1PY 0.44656 -0.03498 -0.39243 -0.12050 -0.00012 16 1PZ -0.00011 0.00015 -0.00014 0.00008 0.43717 17 5 H 1S -0.08492 0.33759 0.11952 -0.27501 0.00001 18 6 H 1S -0.11682 0.16705 -0.31701 0.23576 -0.00025 19 7 H 1S -0.11682 -0.16705 0.31701 0.23576 0.00025 20 8 H 1S -0.08492 -0.33758 -0.11952 -0.27501 -0.00001 21 9 H 1S -0.28174 0.15361 0.28817 0.20855 0.00014 22 10 H 1S -0.28174 -0.15361 -0.28817 0.20854 -0.00013 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07398 0.16135 0.18989 1 1 C 1S -0.00001 -0.00001 0.00003 0.01008 0.09237 2 1PX -0.00005 -0.00005 -0.00007 0.14130 -0.02264 3 1PY -0.00015 -0.00016 -0.00007 0.00655 0.32164 4 1PZ 0.56533 0.55577 0.42474 0.00002 0.00005 5 2 C 1S 0.00000 0.00000 -0.00001 -0.27621 0.02275 6 1PX -0.00004 0.00005 0.00006 0.58437 -0.01529 7 1PY -0.00006 0.00010 0.00014 0.02534 0.40257 8 1PZ 0.42475 -0.43717 -0.56532 0.00007 0.00013 9 3 C 1S 0.00000 -0.00001 -0.00001 0.27620 0.02275 10 1PX 0.00004 0.00005 -0.00006 0.58437 0.01528 11 1PY -0.00007 -0.00010 0.00014 -0.02534 0.40257 12 1PZ -0.42474 -0.43717 0.56533 0.00007 -0.00014 13 4 C 1S -0.00001 0.00001 0.00002 -0.01007 0.09236 14 1PX 0.00005 -0.00006 0.00007 0.14130 0.02264 15 1PY -0.00015 0.00015 -0.00007 -0.00654 0.32163 16 1PZ -0.56532 0.55577 -0.42474 0.00002 -0.00005 17 5 H 1S 0.00001 0.00000 -0.00001 -0.22263 -0.08041 18 6 H 1S 0.00004 0.00003 -0.00004 -0.05719 -0.39952 19 7 H 1S 0.00004 -0.00003 -0.00004 0.05718 -0.39952 20 8 H 1S 0.00001 0.00000 -0.00001 0.22263 -0.08042 21 9 H 1S 0.00000 0.00000 0.00000 -0.09296 0.24209 22 10 H 1S 0.00000 0.00000 0.00000 0.09296 0.24209 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21559 0.21593 0.23004 0.23269 1 1 C 1S 0.12985 0.16689 0.11783 0.42494 -0.19122 2 1PX -0.16537 -0.16680 -0.44908 0.05122 -0.37583 3 1PY -0.08768 0.42959 0.08768 -0.17525 -0.07592 4 1PZ -0.00005 0.00009 -0.00004 -0.00004 -0.00006 5 2 C 1S -0.34735 -0.30094 -0.25731 -0.01804 -0.04063 6 1PX -0.00542 -0.15525 -0.16007 -0.03876 0.23901 7 1PY -0.22298 0.31570 0.16305 0.14162 0.13267 8 1PZ -0.00003 0.00003 0.00003 0.00004 0.00005 9 3 C 1S 0.34730 0.30054 -0.25784 -0.01806 0.04067 10 1PX -0.00539 -0.15499 0.16030 0.03876 0.23898 11 1PY 0.22301 -0.31545 0.16350 0.14162 -0.13265 12 1PZ -0.00004 0.00003 -0.00003 -0.00004 0.00006 13 4 C 1S -0.12982 -0.16670 0.11811 0.42494 0.19120 14 1PX -0.16529 -0.16611 0.44937 -0.05121 -0.37580 15 1PY 0.08770 -0.42946 0.08833 -0.17523 0.07587 16 1PZ -0.00005 0.00009 0.00004 0.00004 -0.00006 17 5 H 1S 0.06425 0.00045 0.33857 -0.32289 0.46055 18 6 H 1S 0.45319 0.02051 0.10135 -0.07558 -0.15763 19 7 H 1S -0.45317 -0.02035 0.10146 -0.07557 0.15758 20 8 H 1S -0.06420 0.00006 0.33858 -0.32288 -0.46051 21 9 H 1S 0.26120 -0.21338 -0.18141 -0.39273 0.05603 22 10 H 1S -0.26123 0.21309 -0.18169 -0.39274 -0.05606 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14756 0.36574 2 1PX 0.14234 -0.08249 3 1PY 0.30630 -0.16422 4 1PZ 0.00009 -0.00005 5 2 C 1S -0.30097 0.02262 6 1PX -0.24428 -0.00035 7 1PY -0.09023 0.30141 8 1PZ -0.00005 0.00005 9 3 C 1S -0.30098 -0.02262 10 1PX 0.24432 -0.00035 11 1PY -0.09024 -0.30141 12 1PZ 0.00005 0.00005 13 4 C 1S 0.14760 -0.36575 14 1PX -0.14240 -0.08249 15 1PY 0.30633 0.16422 16 1PZ -0.00009 -0.00005 17 5 H 1S -0.24478 -0.15191 18 6 H 1S 0.33460 -0.21760 19 7 H 1S 0.33464 0.21760 20 8 H 1S -0.24485 0.15192 21 9 H 1S 0.18386 0.41312 22 10 H 1S 0.18385 -0.41311 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03686 1.10349 3 1PY -0.05120 0.05237 1.07863 4 1PZ 0.00000 0.00002 0.00002 1.02143 5 2 C 1S 0.32473 -0.30657 0.41107 0.00006 1.10540 6 1PX 0.27870 -0.11007 0.33493 -0.00005 0.01492 7 1PY -0.42424 0.34971 -0.37419 -0.00027 0.06265 8 1PZ -0.00006 -0.00005 -0.00027 0.96617 0.00002 9 3 C 1S -0.00324 0.02089 0.00645 0.00001 0.26352 10 1PX -0.01264 0.03209 -0.01329 -0.00001 0.47548 11 1PY 0.01101 0.00251 0.00861 0.00003 -0.02946 12 1PZ 0.00000 0.00001 -0.00002 0.00570 0.00007 13 4 C 1S -0.01938 0.01239 0.00788 -0.00002 -0.00324 14 1PX -0.01239 0.00432 0.00365 0.00001 -0.02089 15 1PY 0.00788 -0.00365 -0.02156 -0.00009 0.00645 16 1PZ 0.00002 0.00001 0.00009 -0.25695 -0.00001 17 5 H 1S 0.55663 0.80863 0.06298 0.00011 -0.01489 18 6 H 1S -0.00910 0.00393 -0.02505 -0.00001 0.56164 19 7 H 1S 0.03978 -0.03297 0.04038 0.00005 -0.02342 20 8 H 1S 0.00666 -0.00197 -0.00507 0.00001 0.05299 21 9 H 1S 0.00204 -0.01234 0.00035 0.00001 -0.02034 22 10 H 1S 0.55321 -0.31621 -0.74846 -0.00022 0.00425 6 7 8 9 10 6 1PX 0.98046 7 1PY 0.03418 1.04934 8 1PZ 0.00001 0.00002 0.97857 9 3 C 1S -0.47548 -0.02946 -0.00007 1.10540 10 1PX -0.67123 -0.02883 -0.00012 -0.01492 0.98046 11 1PY 0.02882 0.08297 0.00002 0.06265 -0.03418 12 1PZ -0.00012 -0.00002 0.25695 -0.00002 0.00001 13 4 C 1S 0.01264 0.01101 0.00000 0.32473 -0.27869 14 1PX 0.03209 -0.00251 0.00001 0.30656 -0.11006 15 1PY 0.01329 0.00861 0.00002 0.41107 -0.33492 16 1PZ 0.00000 -0.00003 0.00570 -0.00006 -0.00005 17 5 H 1S 0.00207 0.01065 0.00000 0.05299 0.07935 18 6 H 1S 0.33117 0.73546 0.00020 -0.02342 -0.02466 19 7 H 1S 0.02466 0.00524 -0.00001 0.56164 -0.33117 20 8 H 1S -0.07935 -0.00774 -0.00001 -0.01489 -0.00207 21 9 H 1S 0.02744 0.00067 0.00000 0.00425 0.01019 22 10 H 1S -0.01019 0.01690 0.00000 -0.02034 -0.02744 11 12 13 14 15 11 1PY 1.04934 12 1PZ -0.00002 0.97858 13 4 C 1S -0.42424 0.00006 1.12017 14 1PX -0.34971 -0.00005 -0.03685 1.10349 15 1PY -0.37419 0.00027 -0.05120 -0.05237 1.07863 16 1PZ 0.00027 0.96617 0.00001 0.00002 -0.00003 17 5 H 1S -0.00774 0.00001 0.00666 0.00197 -0.00507 18 6 H 1S 0.00524 0.00001 0.03978 0.03297 0.04038 19 7 H 1S 0.73546 -0.00020 -0.00910 -0.00393 -0.02505 20 8 H 1S 0.01065 0.00000 0.55663 -0.80863 0.06297 21 9 H 1S 0.01690 0.00000 0.55321 0.31621 -0.74846 22 10 H 1S 0.00067 0.00000 0.00204 0.01234 0.00035 16 17 18 19 20 16 1PZ 1.02142 17 5 H 1S -0.00001 0.85171 18 6 H 1S -0.00005 -0.02251 0.86233 19 7 H 1S 0.00001 -0.01325 -0.01267 0.86233 20 8 H 1S -0.00011 0.00714 -0.01325 -0.02251 0.85171 21 9 H 1S 0.00022 -0.00269 0.00663 0.08907 -0.00076 22 10 H 1S -0.00001 -0.00076 0.08907 0.00663 -0.00269 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.03307 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10349 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10540 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 0.98046 7 1PY 0.00000 1.04934 8 1PZ 0.00000 0.00000 0.97857 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98046 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 1.04934 12 1PZ 0.00000 0.97858 13 4 C 1S 0.00000 0.00000 1.12017 14 1PX 0.00000 0.00000 0.00000 1.10349 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07863 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 1.02142 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.86233 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 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 0.84846 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10349 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.10540 6 1PX 0.98046 7 1PY 1.04934 8 1PZ 0.97857 9 3 C 1S 1.10540 10 1PX 0.98046 11 1PY 1.04934 12 1PZ 0.97858 13 4 C 1S 1.12017 14 1PX 1.10349 15 1PY 1.07863 16 1PZ 1.02142 17 5 H 1S 0.85171 18 6 H 1S 0.86233 19 7 H 1S 0.86233 20 8 H 1S 0.85171 21 9 H 1S 0.84846 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851712 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862334 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 0.862334 0.000000 0.000000 0.000000 8 H 0.000000 0.851712 0.000000 0.000000 9 H 0.000000 0.000000 0.848463 0.000000 10 H 0.000000 0.000000 0.000000 0.848463 Mulliken charges: 1 1 C -0.323716 2 C -0.113774 3 C -0.113774 4 C -0.323717 5 H 0.148288 6 H 0.137666 7 H 0.137666 8 H 0.148288 9 H 0.151537 10 H 0.151537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023892 2 C 0.023892 3 C 0.023892 4 C -0.023892 APT charges: 1 1 C -0.417544 2 C -0.088067 3 C -0.088067 4 C -0.417545 5 H 0.198346 6 H 0.148756 7 H 0.148756 8 H 0.198346 9 H 0.158508 10 H 0.158507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060690 2 C 0.060688 3 C 0.060689 4 C -0.060691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.070072674378D+01 E-N=-1.145168081018D+02 KE=-1.311498870057D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034458 -1.014455 2 O -0.940376 -0.918025 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620589 -0.584013 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426572 10 O -0.437426 -0.402460 11 O -0.351702 -0.334910 12 V 0.011057 -0.246691 13 V 0.073978 -0.204898 14 V 0.161346 -0.165081 15 V 0.189887 -0.192187 16 V 0.213400 -0.227113 17 V 0.215588 -0.130199 18 V 0.215926 -0.165376 19 V 0.230037 -0.221615 20 V 0.232695 -0.178910 21 V 0.234011 -0.179224 22 V 0.244734 -0.191760 Total kinetic energy from orbitals=-1.311498870057D+01 Exact polarizability: 52.711 0.000 38.968 -0.002 0.000 6.697 Approx polarizability: 31.956 0.000 31.699 -0.001 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1852 -2.5408 -2.3000 -0.0177 -0.0009 0.2722 Low frequencies --- 4.9767 283.2470 479.7536 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6619846 1.5545568 6.0184639 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -82.1830 283.2470 479.7532 Red. masses -- 1.5056 2.5514 1.1351 Frc consts -- 0.0060 0.1206 0.1539 IR Inten -- 0.0000 0.5838 7.9296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.08 -0.24 0.07 0.00 0.00 0.00 0.04 5 1 0.00 0.00 0.11 0.23 0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 7 1 0.00 0.00 -0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.11 -0.23 0.35 0.00 0.00 0.00 0.54 9 1 0.00 0.00 0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2236 680.9959 910.7191 Red. masses -- 2.3542 1.3046 1.5083 Frc consts -- 0.4338 0.3565 0.7371 IR Inten -- 0.1807 0.0000 4.4439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 2 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 3 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 4 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 5 1 -0.08 -0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 6 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 7 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 8 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 9 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 10 1 -0.48 0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.9846 985.8475 1042.0994 Red. masses -- 1.1599 1.4433 1.3553 Frc consts -- 0.6013 0.8265 0.8671 IR Inten -- 40.5417 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 4 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 5 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 6 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.50 10 11 12 A A A Frequencies -- 1044.0563 1049.0380 1132.9809 Red. masses -- 1.5814 1.3258 1.7308 Frc consts -- 1.0156 0.8596 1.3090 IR Inten -- 28.3723 157.4895 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 2 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 3 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 4 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 5 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 6 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 7 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 8 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.8054 1299.6358 1331.0134 Red. masses -- 1.1184 1.2637 1.1005 Frc consts -- 1.0608 1.2576 1.1486 IR Inten -- 0.5104 0.0112 10.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 2 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 3 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 4 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 5 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 6 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 7 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 8 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 9 1 -0.22 -0.14 0.00 0.30 0.16 0.00 -0.45 -0.14 0.00 10 1 -0.22 0.14 0.00 -0.30 0.16 0.00 -0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.6579 1775.1862 1778.7570 Red. masses -- 1.2903 9.0293 8.1731 Frc consts -- 1.3889 16.7646 15.2360 IR Inten -- 31.9590 0.2068 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.23 -0.31 0.00 -0.22 0.31 0.00 2 6 0.09 0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 3 6 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 4 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 5 1 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 6 1 -0.12 0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 7 1 0.12 0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 8 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 9 1 0.42 0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 10 1 -0.42 0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.5034 2722.1889 2744.3421 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7038 4.7357 4.8027 IR Inten -- 31.1750 1.0367 49.1050 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 2 6 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 3 6 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 4 6 0.04 -0.03 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 5 1 -0.39 0.01 0.00 0.43 -0.01 0.00 0.30 -0.01 0.00 6 1 0.16 0.36 0.00 -0.13 -0.29 0.00 0.23 0.54 0.00 7 1 0.16 -0.36 0.00 0.13 -0.29 0.00 0.23 -0.54 0.00 8 1 -0.39 -0.01 0.00 -0.43 -0.01 0.00 0.30 0.01 0.00 9 1 -0.13 0.41 0.00 -0.14 0.44 0.00 0.07 -0.24 0.00 10 1 -0.13 -0.41 0.00 0.14 0.44 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2753.8051 2782.4867 2789.0491 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8484 4.8134 4.8323 IR Inten -- 134.3302 141.5969 74.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 2 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.03 0.04 0.00 0.03 0.04 0.00 5 1 -0.23 0.00 0.00 -0.50 -0.02 0.00 0.51 0.02 0.00 6 1 -0.26 -0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 7 1 0.26 -0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 8 1 0.23 0.00 0.00 -0.50 0.02 0.00 -0.51 0.02 0.00 9 1 0.06 -0.20 0.00 0.18 -0.46 0.00 0.17 -0.46 0.00 10 1 -0.06 -0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 87.14903 307.78213 394.93115 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99386 0.28141 0.21931 Rotational constants (GHZ): 20.70868 5.86370 4.56976 1 imaginary frequencies ignored. Zero-point vibrational energy 205891.5 (Joules/Mol) 49.20926 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.53 690.26 804.60 979.80 1310.32 (Kelvin) 1349.55 1418.41 1499.35 1502.16 1509.33 1630.10 1825.53 1869.88 1915.03 1944.73 2554.09 2559.23 3912.75 3916.62 3948.49 3962.11 4003.37 4012.81 Zero-point correction= 0.078420 (Hartree/Particle) Thermal correction to Energy= 0.082536 Thermal correction to Enthalpy= 0.083480 Thermal correction to Gibbs Free Energy= 0.052316 Sum of electronic and zero-point Energies= 0.125334 Sum of electronic and thermal Energies= 0.129450 Sum of electronic and thermal Enthalpies= 0.130395 Sum of electronic and thermal Free Energies= 0.099230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.792 14.149 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.015 8.187 3.833 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.864085D-24 -24.063443 -55.408126 Total V=0 0.101660D+13 12.007150 27.647484 Vib (Bot) 0.150170D-35 -35.823415 -82.486462 Vib (Bot) 1 0.677610D+00 -0.169020 -0.389183 Vib (Bot) 2 0.348683D+00 -0.457569 -1.053591 Vib (Bot) 3 0.278136D+00 -0.555744 -1.279647 Vib (V=0) 0.176676D+01 0.247178 0.569148 Vib (V=0) 1 0.134211D+01 0.127789 0.294246 Vib (V=0) 2 0.110957D+01 0.045156 0.103976 Vib (V=0) 3 0.107215D+01 0.030257 0.069669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368434D+05 4.566360 10.514433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083459 -0.000059174 -0.000001702 2 6 -0.000067721 0.000190608 -0.000000277 3 6 0.000071441 0.000194298 -0.000000182 4 6 -0.000086844 -0.000063829 0.000000103 5 1 -0.000045371 -0.000022846 0.000000569 6 1 0.000021580 -0.000105359 0.000000832 7 1 -0.000021293 -0.000104380 -0.000000244 8 1 0.000044792 -0.000023144 0.000000163 9 1 -0.000028560 -0.000003425 0.000000175 10 1 0.000028518 -0.000002749 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194298 RMS 0.000067218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114582 RMS 0.000044979 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02609 0.02669 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10526 0.11166 0.11552 0.13746 0.16943 Eigenvalues --- 0.26847 0.26925 0.27677 0.27881 0.28073 Eigenvalues --- 0.28144 0.43041 0.77107 0.78393 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D4 1 -0.51723 -0.49950 -0.49950 -0.48176 -0.02231 D12 D2 D11 D9 D1 1 -0.02231 -0.01119 -0.01119 0.00755 0.00755 Angle between quadratic step and forces= 44.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046503 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52314 0.00011 0.00000 0.00020 0.00020 2.52334 R2 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R3 2.04232 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R4 2.77482 0.00002 0.00000 -0.00006 -0.00006 2.77476 R5 2.06886 -0.00009 0.00000 -0.00036 -0.00036 2.06849 R6 2.52314 0.00011 0.00000 0.00021 0.00021 2.52334 R7 2.06885 -0.00009 0.00000 -0.00036 -0.00036 2.06849 R8 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R9 2.04231 -0.00001 0.00000 -0.00004 -0.00004 2.04228 A1 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A2 2.16077 0.00002 0.00000 0.00023 0.00023 2.16099 A3 1.97502 -0.00003 0.00000 -0.00034 -0.00034 1.97469 A4 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A5 2.10163 -0.00005 0.00000 -0.00048 -0.00048 2.10116 A6 1.99457 0.00008 0.00000 0.00070 0.00070 1.99527 A7 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A8 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 A9 2.10163 -0.00005 0.00000 -0.00048 -0.00048 2.10116 A10 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A11 2.16077 0.00002 0.00000 0.00023 0.00023 2.16099 A12 1.97502 -0.00003 0.00000 -0.00034 -0.00034 1.97469 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D4 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D5 0.00047 0.00000 0.00000 0.00047 0.00047 0.00094 D6 -3.14113 0.00000 0.00000 0.00045 0.00045 -3.14068 D7 -3.14114 0.00000 0.00000 0.00046 0.00046 -3.14068 D8 0.00044 0.00000 0.00000 0.00044 0.00044 0.00088 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D12 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14155 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.645795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3352 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0805 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.0369 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.8027 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.1604 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3046 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4148 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 114.2806 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 125.3045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.2809 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.4146 -DE/DX = -0.0001 ! ! A10 A(3,4,8) 123.0368 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.8027 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.1605 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9988 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -179.998 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0272 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -179.9736 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.9742 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.025 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) -179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H6|MMN115|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerc ise1_butadiene_opt_trial1_pm6_MOS||0,1|C,-0.7913642016,-0.6609813147,- 1.1571163828|C,-1.562956325,0.4286874113,-1.1579959623|C,-3.0313283508 ,0.4287474146,-1.158589593|C,-3.8030055094,-0.6608556672,-1.1578169638 |H,0.2882439044,-0.6182731948,-1.1567215937|H,-1.1127304609,1.42661722 77,-1.1583576914|H,-3.4814762089,1.4267105945,-1.1597509344|H,-4.88260 96152,-0.6180604251,-1.1582928695|H,-3.4176307179,-1.6705572409,-1.156 65475|H,-1.1768201146,-1.6706532453,-1.1567541791||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0469144|RMSD=3.343e-010|RMSF=6.722e-005|ZeroPoint =0.0784199|Thermal=0.0825361|Dipole=0.0000004,0.0288206,-0.0000325|Dip 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MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:29:02 2017.