Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__T ransition Structures\Ex1\butadiene2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------- butadiene2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1696 0.72431 0.58624 H -0.14012 1.17679 1.58255 C 0. -0.73415 0.57927 H 0.13361 -1.17717 1.5713 C -0.34779 1.48534 -0.49634 H -0.3858 1.09766 -1.50442 H -0.46903 2.55784 -0.44911 C 0. -1.50553 -0.51063 H 0.12706 -1.12743 -1.51505 H -0.12815 -2.57763 -0.47364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(1,3) 1.4683 estimate D2E/DX2 ! ! R3 R(1,5) 1.3353 estimate D2E/DX2 ! ! R4 R(3,4) 1.0946 estimate D2E/DX2 ! ! R5 R(3,8) 1.3353 estimate D2E/DX2 ! ! R6 R(5,6) 1.0807 estimate D2E/DX2 ! ! R7 R(5,7) 1.0804 estimate D2E/DX2 ! ! R8 R(8,9) 1.0807 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.318 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.3933 estimate D2E/DX2 ! ! A3 A(3,1,5) 125.2887 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.318 estimate D2E/DX2 ! ! A5 A(1,3,8) 125.2887 estimate D2E/DX2 ! ! A6 A(4,3,8) 120.3933 estimate D2E/DX2 ! ! A7 A(1,5,6) 123.8148 estimate D2E/DX2 ! ! A8 A(1,5,7) 123.0473 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.1379 estimate D2E/DX2 ! ! A10 A(3,8,9) 123.8148 estimate D2E/DX2 ! ! A11 A(3,8,10) 123.0473 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1379 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 16.27 estimate D2E/DX2 ! ! D10 D(1,3,8,10) -163.73 estimate D2E/DX2 ! ! D11 D(4,3,8,9) -163.73 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 16.27 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 -0.169596 0.724310 0.586240 2 1 0 -0.140118 1.176795 1.582547 3 6 0 0.000000 -0.734154 0.579273 4 1 0 0.133611 -1.177173 1.571302 5 6 0 -0.347790 1.485339 -0.496343 6 1 0 -0.385802 1.097659 -1.504422 7 1 0 -0.469028 2.557843 -0.449109 8 6 0 0.000000 -1.505526 -0.510630 9 1 0 0.127060 -1.127428 -1.515051 10 1 0 -0.128146 -2.577629 -0.473641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094641 0.000000 3 C 1.468308 2.162849 0.000000 4 H 2.162849 2.369856 1.094641 0.000000 5 C 1.335254 2.111897 2.490794 3.405271 0.000000 6 H 2.134714 3.097741 2.801101 3.860665 1.080724 7 H 2.126840 2.478528 3.480632 4.289006 1.080368 8 C 2.490794 3.405271 1.335254 2.111897 3.011052 9 H 2.816445 3.869876 2.134714 3.086761 2.844257 10 H 3.468121 4.280625 2.126840 2.492306 4.068964 6 7 8 9 10 6 H 0.000000 7 H 1.803537 0.000000 8 C 2.813013 4.090811 0.000000 9 H 2.283452 3.882367 1.080724 0.000000 10 H 3.825786 5.146831 1.080368 1.803537 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 -0.735096 0.578062 -0.003626 2 1 0 -1.187525 1.574761 -0.015363 3 6 0 0.733176 0.580364 -0.013765 4 1 0 1.182272 1.578477 -0.031727 5 6 0 -1.504627 -0.512929 0.017926 6 1 0 -1.117477 -1.521852 0.030294 7 1 0 -2.584212 -0.472373 0.024751 8 6 0 1.506349 -0.508207 -0.002866 9 1 0 1.150158 -1.501270 -0.237214 10 1 0 2.557971 -0.481481 0.243245 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6317757 5.8626992 4.5756881 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.389129315541 1.092378033290 -0.006851708160 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.244096847045 2.975866560478 -0.029031553855 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 C3 Shell 3 SP 6 bf 6 - 9 1.385501122437 1.096729091922 -0.026011824802 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 H4 Shell 4 S 6 bf 10 - 10 2.234169678878 2.982889200336 -0.059956066896 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 C5 Shell 5 SP 6 bf 11 - 14 -2.843333416191 -0.969294866996 0.033875004336 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 H6 Shell 6 S 6 bf 15 - 15 -2.111725512042 -2.875883468613 0.057248010390 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 16 - 16 -4.883452524067 -0.892656255098 0.046773401671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.846587579092 -0.960372160060 -0.005416534054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.173484057425 -2.836988545377 -0.448269983272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.833865328072 -0.909868080664 0.459666568047 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 70.6928122794 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) = 0.500940357947E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0038 ********************************************************************** 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 -- -1.03412 -0.94032 -0.80930 -0.67683 -0.61936 Alpha occ. eigenvalues -- -0.55039 -0.52145 -0.46060 -0.44590 -0.42745 Alpha occ. eigenvalues -- -0.34914 Alpha virt. eigenvalues -- 0.00995 0.07298 0.16190 0.19028 0.21342 Alpha virt. eigenvalues -- 0.21561 0.21616 0.23060 0.23260 0.23401 Alpha virt. eigenvalues -- 0.24447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03412 -0.94032 -0.80930 -0.67683 -0.61936 1 1 C 1S 0.50523 -0.32642 -0.29051 0.30709 0.01345 2 1PX 0.05721 0.22288 -0.22185 -0.16748 0.30501 3 1PY -0.09597 0.10818 -0.24465 0.13987 -0.30956 4 1PZ 0.00053 -0.00323 0.00505 -0.00265 -0.00630 5 2 H 1S 0.17976 -0.14377 -0.20615 0.26518 -0.26194 6 3 C 1S 0.50480 0.32732 -0.29039 -0.30684 0.00834 7 1PX -0.05722 0.22272 0.22272 -0.16391 -0.30568 8 1PY -0.09596 -0.10763 -0.24413 -0.13773 -0.30926 9 1PZ 0.00124 0.00117 0.00218 -0.00149 -0.01879 10 4 H 1S 0.17958 0.14396 -0.20620 -0.26277 -0.26403 11 5 C 1S 0.37199 -0.47535 0.36628 -0.23534 -0.05416 12 1PX 0.11202 -0.02006 -0.09087 0.13242 0.36831 13 1PY 0.10804 -0.10546 -0.13943 0.33088 -0.13370 14 1PZ -0.00261 0.00140 0.00149 -0.00754 -0.00439 15 6 H 1S 0.15064 -0.16842 0.23333 -0.26362 0.13933 16 7 H 1S 0.12412 -0.21218 0.21851 -0.19285 -0.26582 17 8 C 1S 0.37110 0.47578 0.36635 0.23604 -0.05277 18 1PX -0.11221 -0.02121 0.09117 0.13812 -0.35485 19 1PY 0.10776 0.10505 -0.13903 -0.32816 -0.13424 20 1PZ -0.00243 0.00173 -0.00012 -0.00473 -0.06225 21 9 H 1S 0.14964 0.16975 0.23314 0.26181 0.13813 22 10 H 1S 0.12400 0.21165 0.21839 0.19626 -0.25857 6 7 8 9 10 O O O O O Eigenvalues -- -0.55039 -0.52145 -0.46060 -0.44590 -0.42745 1 1 C 1S 0.01052 0.04988 -0.08006 -0.00043 -0.04917 2 1PX -0.29743 0.02312 -0.10596 -0.33501 -0.22603 3 1PY -0.31178 -0.27688 -0.30619 0.24281 0.04280 4 1PZ 0.01665 0.03862 -0.16433 -0.23286 0.49480 5 2 H 1S -0.11559 -0.16203 -0.23764 0.30637 0.08205 6 3 C 1S 0.01029 -0.04953 0.05884 -0.07763 -0.01035 7 1PX 0.29869 0.00369 0.10339 0.34355 0.21933 8 1PY -0.30874 0.28169 0.36838 -0.01394 0.13369 9 1PZ 0.02378 0.06809 -0.23303 -0.26434 0.41023 10 4 H 1S -0.11428 0.15930 0.34501 0.06311 0.17973 11 5 C 1S -0.01595 0.03931 0.03727 -0.00957 0.00378 12 1PX 0.11877 0.48627 0.00694 0.32722 0.14014 13 1PY 0.44635 -0.04290 0.32417 -0.25200 0.00228 14 1PZ -0.00220 0.01828 -0.12770 -0.17712 0.40189 15 6 H 1S -0.28078 0.15677 -0.20341 0.28466 0.06221 16 7 H 1S -0.08591 -0.33098 0.02236 -0.28145 -0.11461 17 8 C 1S -0.01599 -0.03864 -0.03479 0.01499 -0.00273 18 1PX -0.11712 0.48937 -0.10633 -0.14820 -0.27505 19 1PY 0.44639 0.03155 -0.34452 0.09729 -0.17913 20 1PZ 0.04157 0.13737 -0.27321 -0.25276 0.22486 21 9 H 1S -0.28482 -0.16099 0.29587 0.03763 0.18125 22 10 H 1S -0.08004 0.34593 -0.15439 -0.15289 -0.19259 11 12 13 14 15 O V V V V Eigenvalues -- -0.34914 0.00995 0.07298 0.16190 0.19028 1 1 C 1S 0.02412 -0.01656 -0.01544 0.27497 0.02476 2 1PX 0.05754 -0.03217 -0.02041 0.58442 0.02271 3 1PY 0.00186 -0.00474 0.00953 -0.02609 0.40673 4 1PZ 0.40209 -0.42575 0.57353 0.00269 -0.00276 5 2 H 1S -0.01031 0.00523 0.00302 0.06045 -0.40076 6 3 C 1S -0.00580 0.00456 0.00587 -0.27836 0.01676 7 1PX -0.03408 0.00003 -0.01092 0.58510 -0.00853 8 1PY -0.03505 -0.00138 -0.00588 0.02106 0.40407 9 1PZ -0.43736 -0.44545 -0.55679 -0.02579 -0.02065 10 4 H 1S -0.05397 0.02895 0.02238 -0.04906 -0.39793 11 5 C 1S 0.00065 -0.00062 0.00023 -0.01045 0.09594 12 1PX -0.00680 0.00496 -0.00397 0.14272 0.02756 13 1PY -0.00173 0.01082 -0.00464 -0.00816 0.32194 14 1PZ 0.54854 0.54888 -0.43365 -0.00636 -0.00513 15 6 H 1S -0.00238 0.00237 0.00192 -0.09480 0.23856 16 7 H 1S 0.01175 -0.00460 -0.00464 0.22431 -0.07693 17 8 C 1S 0.00279 -0.00156 -0.00105 0.00936 0.09472 18 1PX 0.15605 -0.11175 -0.08834 0.12590 -0.03638 19 1PY 0.10826 -0.07607 -0.05936 -0.00641 0.31357 20 1PZ -0.54489 0.54521 0.39749 0.07377 0.05927 21 9 H 1S -0.04334 -0.02260 -0.03195 0.08458 0.23626 22 10 H 1S 0.04195 0.02462 0.03378 -0.21610 -0.07748 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21561 0.21616 0.23060 0.23260 1 1 C 1S -0.34791 0.27854 -0.28014 -0.03081 0.07921 2 1PX 0.01059 -0.13627 0.17160 0.05571 0.20415 3 1PY -0.22021 -0.29258 0.19329 0.13054 -0.12809 4 1PZ 0.00628 0.00662 -0.00934 -0.00370 -0.00377 5 2 H 1S 0.45298 -0.01784 0.09785 -0.05292 0.11842 6 3 C 1S 0.33575 -0.33171 -0.23189 -0.03182 -0.00195 7 1PX 0.00326 -0.17010 -0.14721 -0.04267 0.26658 8 1PY 0.23122 0.32551 0.12148 0.14210 0.14050 9 1PZ -0.01620 -0.00974 0.02060 0.00074 0.01658 10 4 H 1S -0.45087 0.03907 0.11192 -0.06627 -0.19643 11 5 C 1S 0.13208 -0.15473 0.12730 0.43510 0.15588 12 1PX 0.17526 -0.12080 0.45723 -0.06694 -0.35677 13 1PY -0.09000 -0.41684 0.13229 -0.16180 0.04113 14 1PZ -0.00018 0.00696 -0.00316 0.00328 0.00288 15 6 H 1S -0.26840 -0.22694 -0.15174 -0.38588 0.04700 16 7 H 1S 0.07243 0.03324 0.33566 -0.34407 -0.41787 17 8 C 1S -0.12847 0.17755 0.10217 0.42517 -0.21505 18 1PX 0.14495 -0.21680 -0.42458 0.04521 -0.38283 19 1PY 0.09408 0.43451 0.04409 -0.16451 -0.10680 20 1PZ 0.05530 0.02330 -0.09655 -0.00859 -0.08979 21 9 H 1S 0.26370 0.19289 -0.21188 -0.38831 -0.07415 22 10 H 1S -0.05358 0.03625 0.34141 -0.31727 0.49402 21 22 V V Eigenvalues -- 0.23401 0.24447 1 1 C 1S -0.29253 -0.02584 2 1PX 0.27104 -0.00064 3 1PY -0.10657 -0.30485 4 1PZ 0.00198 0.00235 5 2 H 1S 0.35118 0.22194 6 3 C 1S -0.30247 0.02110 7 1PX -0.20959 -0.00620 8 1PY -0.08177 0.30128 9 1PZ -0.00919 0.00378 10 4 H 1S 0.31664 -0.21544 11 5 C 1S 0.15579 -0.36756 12 1PX -0.18439 -0.08323 13 1PY 0.32009 0.16490 14 1PZ -0.00392 -0.00167 15 6 H 1S 0.20341 0.41344 16 7 H 1S -0.28706 0.15284 17 8 C 1S 0.10004 0.36804 18 1PX 0.08759 -0.07184 19 1PY 0.30056 -0.15493 20 1PZ 0.05460 -0.03528 21 9 H 1S 0.19797 -0.40555 22 10 H 1S -0.17061 -0.16001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10541 2 1PX -0.01515 0.98021 3 1PY 0.06264 -0.03417 1.04916 4 1PZ -0.00065 -0.00125 -0.00048 0.97916 5 2 H 1S 0.56173 -0.33259 0.73471 -0.00712 0.86241 6 3 C 1S 0.26354 0.47553 -0.02861 -0.00456 -0.02345 7 1PX -0.47493 -0.67033 0.02747 0.01137 0.02459 8 1PY -0.02997 -0.02966 0.08301 0.00376 0.00520 9 1PZ -0.01880 -0.03155 0.00544 0.26026 0.00582 10 4 H 1S -0.02329 -0.02435 0.00513 0.00208 -0.01275 11 5 C 1S 0.32467 -0.27788 -0.42474 0.00807 -0.00907 12 1PX 0.30583 -0.10850 -0.34907 0.01404 -0.00391 13 1PY 0.41178 -0.33376 -0.37528 0.02255 -0.02517 14 1PZ 0.00014 0.02885 0.02056 0.96472 -0.00227 15 6 H 1S 0.00426 0.01018 0.01685 -0.00007 0.08904 16 7 H 1S -0.01495 -0.00209 0.01070 -0.00059 -0.02250 17 8 C 1S -0.00317 -0.01266 0.01089 0.00091 0.03984 18 1PX 0.02085 0.03096 0.00289 -0.00415 -0.03282 19 1PY 0.00638 -0.01395 0.00884 -0.00352 0.04044 20 1PZ 0.00206 0.00868 -0.00209 0.00464 -0.00223 21 9 H 1S -0.01994 -0.02694 0.00085 0.00612 0.00645 22 10 H 1S 0.05246 0.07882 -0.00757 -0.00766 -0.01314 6 7 8 9 10 6 3 C 1S 1.10539 7 1PX 0.01463 0.98000 8 1PY 0.06270 0.03380 1.04935 9 1PZ 0.00529 0.00798 0.01017 0.97862 10 4 H 1S 0.56173 0.32942 0.73550 0.02735 0.86184 11 5 C 1S -0.00328 0.01262 0.01112 -0.00104 0.03993 12 1PX -0.02093 0.03193 -0.00253 0.00216 0.03283 13 1PY 0.00642 0.01315 0.00840 0.00436 0.03986 14 1PZ -0.00209 -0.00364 -0.00422 0.00565 -0.01375 15 6 H 1S -0.02029 0.02732 0.00056 0.00197 0.00666 16 7 H 1S 0.05301 -0.07925 -0.00786 -0.00377 -0.01328 17 8 C 1S 0.32471 0.27941 -0.42376 0.00249 -0.00905 18 1PX -0.30731 -0.10579 0.35236 -0.16019 0.00568 19 1PY 0.41032 0.33873 -0.37187 -0.10107 -0.02386 20 1PZ -0.00339 -0.02794 -0.00425 0.94511 -0.01148 21 9 H 1S 0.00425 -0.00977 0.01696 -0.01083 0.08849 22 10 H 1S -0.01469 0.00153 0.01028 0.01227 -0.02226 11 12 13 14 15 11 5 C 1S 1.12022 12 1PX -0.03664 1.10354 13 1PY -0.05136 -0.05253 1.07853 14 1PZ 0.00098 -0.00140 -0.00221 1.02103 15 6 H 1S 0.55324 0.31763 -0.74786 0.00765 0.84821 16 7 H 1S 0.55662 -0.80874 0.06158 0.00769 -0.00074 17 8 C 1S -0.01867 -0.01175 0.00690 0.00049 0.00254 18 1PX 0.01214 0.00477 -0.00150 0.05002 -0.01269 19 1PY 0.00693 0.00333 -0.01918 0.03296 -0.00023 20 1PZ 0.00037 -0.00300 -0.00886 -0.25225 0.00133 21 9 H 1S 0.00162 0.01133 0.00123 -0.00016 0.03043 22 10 H 1S 0.00642 0.00178 -0.00493 -0.00228 -0.00253 16 17 18 19 20 16 7 H 1S 0.85188 17 8 C 1S 0.00636 1.11998 18 1PX -0.00207 0.03725 1.10563 19 1PY -0.00479 -0.05092 0.05371 1.07984 20 1PZ 0.00117 -0.00068 0.00730 0.00601 1.02101 21 9 H 1S -0.00243 0.55328 -0.30215 -0.74114 -0.13973 22 10 H 1S 0.00722 0.55666 0.79524 0.05616 0.14813 21 22 21 9 H 1S 0.84783 22 10 H 1S 0.00002 0.85075 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10541 2 1PX 0.00000 0.98021 3 1PY 0.00000 0.00000 1.04916 4 1PZ 0.00000 0.00000 0.00000 0.97916 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86241 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10539 7 1PX 0.00000 0.98000 8 1PY 0.00000 0.00000 1.04935 9 1PZ 0.00000 0.00000 0.00000 0.97862 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86184 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12022 12 1PX 0.00000 1.10354 13 1PY 0.00000 0.00000 1.07853 14 1PZ 0.00000 0.00000 0.00000 1.02103 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84821 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85188 17 8 C 1S 0.00000 1.11998 18 1PX 0.00000 0.00000 1.10563 19 1PY 0.00000 0.00000 0.00000 1.07984 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02101 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 0.84783 22 10 H 1S 0.00000 0.85075 Gross orbital populations: 1 1 1 C 1S 1.10541 2 1PX 0.98021 3 1PY 1.04916 4 1PZ 0.97916 5 2 H 1S 0.86241 6 3 C 1S 1.10539 7 1PX 0.98000 8 1PY 1.04935 9 1PZ 0.97862 10 4 H 1S 0.86184 11 5 C 1S 1.12022 12 1PX 1.10354 13 1PY 1.07853 14 1PZ 1.02103 15 6 H 1S 0.84821 16 7 H 1S 0.85188 17 8 C 1S 1.11998 18 1PX 1.10563 19 1PY 1.07984 20 1PZ 1.02101 21 9 H 1S 0.84783 22 10 H 1S 0.85075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113929 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862406 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113368 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848208 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851876 0.000000 0.000000 0.000000 8 C 0.000000 4.326461 0.000000 0.000000 9 H 0.000000 0.000000 0.847831 0.000000 10 H 0.000000 0.000000 0.000000 0.850755 Mulliken charges: 1 1 C -0.113929 2 H 0.137594 3 C -0.113368 4 H 0.138157 5 C -0.323325 6 H 0.151792 7 H 0.148124 8 C -0.326461 9 H 0.152169 10 H 0.149245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023665 3 C 0.024790 5 C -0.023408 8 C -0.025046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 0.0729 Z= -0.0233 Tot= 0.0766 N-N= 7.069281227936D+01 E-N=-1.145038492943D+02 KE=-1.311185852787D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034124 -1.014236 2 O -0.940319 -0.918240 3 O -0.809299 -0.795284 4 O -0.676833 -0.666478 5 O -0.619365 -0.582916 6 O -0.550387 -0.481920 7 O -0.521448 -0.490962 8 O -0.460602 -0.442256 9 O -0.445896 -0.428129 10 O -0.427449 -0.402338 11 O -0.349144 -0.333170 12 V 0.009949 -0.247960 13 V 0.072985 -0.206231 14 V 0.161896 -0.164092 15 V 0.190279 -0.190912 16 V 0.213423 -0.226892 17 V 0.215612 -0.131242 18 V 0.216162 -0.165745 19 V 0.230598 -0.221840 20 V 0.232604 -0.178922 21 V 0.234007 -0.178687 22 V 0.244466 -0.191938 Total kinetic energy from orbitals=-1.311185852787D+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 0.006698386 0.000482057 -0.000302339 2 1 -0.000314217 -0.000047657 0.000004271 3 6 -0.000412401 0.001219048 0.001224623 4 1 -0.006157036 -0.000787184 0.000540985 5 6 -0.000165517 -0.000010506 -0.000200569 6 1 0.000113138 -0.000007776 0.000003656 7 1 -0.000507913 -0.000061963 0.000056599 8 6 0.000716004 -0.000763986 -0.001348411 9 1 -0.006482641 0.000776703 -0.000526558 10 1 0.006512196 -0.000798736 0.000547742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006698386 RMS 0.002427499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005688827 RMS 0.001977722 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 --- 0.01185 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34282 0.34282 0.35907 0.35907 0.35943 Eigenvalues --- 0.35950 0.35950 0.58282 0.58282 RFO step: Lambda=-3.81592080D-03 EMin= 1.18517181D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06417827 RMS(Int)= 0.00422755 Iteration 2 RMS(Cart)= 0.00443593 RMS(Int)= 0.00003129 Iteration 3 RMS(Cart)= 0.00001591 RMS(Int)= 0.00002686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 -0.00002 0.00000 -0.00007 -0.00007 2.06850 R2 2.77470 -0.00032 0.00000 -0.00089 -0.00089 2.77381 R3 2.52326 0.00014 0.00000 0.00024 0.00024 2.52351 R4 2.06857 0.00006 0.00000 0.00017 0.00017 2.06874 R5 2.52326 0.00154 0.00000 0.00262 0.00262 2.52589 R6 2.04227 0.00000 0.00000 -0.00001 -0.00001 2.04226 R7 2.04160 0.00000 0.00000 -0.00001 -0.00001 2.04159 R8 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R9 2.04160 0.00004 0.00000 0.00011 0.00011 2.04171 A1 1.99523 0.00011 0.00000 0.00047 0.00038 1.99561 A2 2.10126 0.00011 0.00000 0.00049 0.00040 2.10166 A3 2.18670 -0.00021 0.00000 -0.00096 -0.00104 2.18566 A4 1.99523 0.00010 0.00000 0.00054 0.00054 1.99576 A5 2.18670 -0.00010 0.00000 -0.00047 -0.00047 2.18623 A6 2.10126 0.00000 0.00000 -0.00008 -0.00008 2.10118 A7 2.16098 -0.00002 0.00000 -0.00014 -0.00015 2.16082 A8 2.14758 0.00000 0.00000 -0.00002 -0.00004 2.14754 A9 1.97463 0.00003 0.00000 0.00016 0.00015 1.97478 A10 2.16098 -0.00002 0.00000 -0.00015 -0.00015 2.16083 A11 2.14758 0.00000 0.00000 0.00002 0.00002 2.14760 A12 1.97463 0.00002 0.00000 0.00013 0.00013 1.97475 D1 0.00000 -0.00029 0.00000 -0.00988 -0.00987 -0.00987 D2 3.14159 -0.00018 0.00000 -0.00567 -0.00567 3.13593 D3 3.14159 0.00033 0.00000 0.01486 0.01486 -3.12674 D4 0.00000 0.00043 0.00000 0.01906 0.01906 0.01906 D5 3.14159 0.00023 0.00000 0.01024 0.01024 -3.13135 D6 0.00000 -0.00011 0.00000 -0.00017 -0.00017 -0.00017 D7 0.00000 -0.00042 0.00000 -0.01589 -0.01589 -0.01589 D8 3.14159 -0.00077 0.00000 -0.02630 -0.02630 3.11529 D9 0.28397 -0.00561 0.00000 -0.16926 -0.16926 0.11470 D10 -2.85763 -0.00569 0.00000 -0.17155 -0.17155 -3.02918 D11 -2.85763 -0.00550 0.00000 -0.16482 -0.16482 -3.02245 D12 0.28397 -0.00558 0.00000 -0.16711 -0.16711 0.11685 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.252184 0.001800 NO RMS Displacement 0.064123 0.001200 NO Predicted change in Energy=-2.127260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160923 0.725473 0.586445 2 1 0 -0.148916 1.176489 1.583740 3 6 0 -0.016453 -0.735229 0.581295 4 1 0 0.094163 -1.181344 1.574863 5 6 0 -0.325217 1.487117 -0.498061 6 1 0 -0.354866 1.099264 -1.506347 7 1 0 -0.451743 2.559036 -0.451494 8 6 0 -0.008378 -1.506013 -0.510692 9 1 0 -0.006391 -1.119119 -1.519785 10 1 0 -0.001084 -2.585639 -0.469798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094604 0.000000 3 C 1.467837 2.162662 0.000000 4 H 2.162866 2.370347 1.094729 0.000000 5 C 1.335383 2.112219 2.489812 3.404934 0.000000 6 H 2.134740 3.097906 2.799668 3.859619 1.080717 7 H 2.126934 2.478975 3.479700 4.288890 1.080365 8 C 2.491286 3.406202 1.336641 2.113164 3.009879 9 H 2.804033 3.862901 2.135887 3.096907 2.817452 10 H 3.479174 4.288645 2.128156 2.482288 4.085731 6 7 8 9 10 6 H 0.000000 7 H 1.803617 0.000000 8 C 2.810490 4.089584 0.000000 9 H 2.245627 3.855957 1.080722 0.000000 10 H 3.844230 5.164407 1.080424 1.803658 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 -0.734727 0.579345 -0.008774 2 1 0 -1.186640 1.576295 -0.004029 3 6 0 0.733100 0.580450 -0.003302 4 1 0 1.183706 1.578138 -0.005042 5 6 0 -1.504282 -0.511866 0.008301 6 1 0 -1.116954 -1.520774 0.013928 7 1 0 -2.583715 -0.471268 0.027338 8 6 0 1.505582 -0.510364 -0.001274 9 1 0 1.125451 -1.516566 -0.106252 10 1 0 2.580118 -0.471208 0.104350 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6581925 5.8689972 4.5725828 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 70.6984321085 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000155 0.000456 Ang= 0.06 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) = 0.474517908286E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.000703899 0.000218836 -0.000133171 2 1 0.000515274 0.000078346 -0.000061478 3 6 0.001045604 -0.001007898 -0.001203698 4 1 -0.002676478 -0.000277877 0.000030526 5 6 -0.000448980 0.000021597 0.000096304 6 1 0.000233895 0.000036572 -0.000023703 7 1 0.000379431 0.000038432 -0.000026402 8 6 0.000407476 0.000761784 0.001176950 9 1 -0.002707822 0.000001992 0.000075276 10 1 0.002547701 0.000128215 0.000069395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707822 RMS 0.000966642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354017 RMS 0.000845453 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-03 DEPred=-2.13D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0171D+00 Trust test= 1.24D+00 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.01802 0.02113 0.02321 0.02945 Eigenvalues --- 0.02945 0.03029 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.22000 0.22009 Eigenvalues --- 0.34282 0.34283 0.35907 0.35907 0.35949 Eigenvalues --- 0.35950 0.35957 0.58282 0.58635 RFO step: Lambda=-2.18481650D-04 EMin= 1.18421558D-02 Quartic linear search produced a step of 0.62616. Iteration 1 RMS(Cart)= 0.05099793 RMS(Int)= 0.00263655 Iteration 2 RMS(Cart)= 0.00277391 RMS(Int)= 0.00008573 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00008550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06850 -0.00002 -0.00004 -0.00005 -0.00009 2.06841 R2 2.77381 0.00026 -0.00056 0.00166 0.00111 2.77492 R3 2.52351 0.00000 0.00015 -0.00015 0.00001 2.52351 R4 2.06874 -0.00013 0.00010 -0.00071 -0.00061 2.06813 R5 2.52589 -0.00159 0.00164 -0.00594 -0.00430 2.52159 R6 2.04226 0.00000 -0.00001 0.00002 0.00001 2.04227 R7 2.04159 -0.00001 0.00000 -0.00003 -0.00003 2.04156 R8 2.04227 -0.00007 0.00000 -0.00034 -0.00034 2.04193 R9 2.04171 -0.00011 0.00007 -0.00055 -0.00048 2.04122 A1 1.99561 -0.00005 0.00024 -0.00015 -0.00017 1.99544 A2 2.10166 -0.00011 0.00025 -0.00077 -0.00078 2.10088 A3 2.18566 0.00017 -0.00065 0.00206 0.00114 2.18680 A4 1.99576 0.00003 0.00034 0.00013 0.00045 1.99622 A5 2.18623 0.00006 -0.00029 0.00074 0.00043 2.18667 A6 2.10118 -0.00010 -0.00005 -0.00082 -0.00089 2.10030 A7 2.16082 0.00002 -0.00010 0.00033 0.00012 2.16095 A8 2.14754 -0.00001 -0.00002 0.00004 -0.00010 2.14744 A9 1.97478 -0.00001 0.00009 -0.00009 -0.00011 1.97466 A10 2.16083 -0.00002 -0.00009 -0.00007 -0.00017 2.16066 A11 2.14760 -0.00006 0.00001 -0.00062 -0.00061 2.14699 A12 1.97475 0.00008 0.00008 0.00071 0.00078 1.97553 D1 -0.00987 0.00035 -0.00618 0.03581 0.02963 0.01976 D2 3.13593 0.00024 -0.00355 0.02479 0.02125 -3.12601 D3 -3.12674 -0.00013 0.00930 -0.01725 -0.00795 -3.13469 D4 0.01906 -0.00024 0.01194 -0.02827 -0.01634 0.00273 D5 -3.13135 -0.00045 0.00641 -0.03726 -0.03085 3.12099 D6 -0.00017 0.00007 -0.00011 -0.00159 -0.00169 -0.00186 D7 -0.01589 0.00005 -0.00995 0.01881 0.00886 -0.00703 D8 3.11529 0.00058 -0.01647 0.05449 0.03801 -3.12988 D9 0.11470 -0.00224 -0.10599 -0.01238 -0.11837 -0.00367 D10 -3.02918 -0.00212 -0.10742 -0.00453 -0.11196 -3.14114 D11 -3.02245 -0.00235 -0.10320 -0.02402 -0.12722 3.13352 D12 0.11685 -0.00224 -0.10464 -0.01617 -0.12081 -0.00395 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.195917 0.001800 NO RMS Displacement 0.050969 0.001200 NO Predicted change in Energy=-5.698503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177606 0.723364 0.586506 2 1 0 -0.152094 1.175548 1.582966 3 6 0 -0.028221 -0.737431 0.581037 4 1 0 0.069524 -1.185182 1.574866 5 6 0 -0.320204 1.488430 -0.498665 6 1 0 -0.334114 1.103390 -1.508375 7 1 0 -0.416986 2.563458 -0.452869 8 6 0 -0.010919 -1.506426 -0.509321 9 1 0 -0.110065 -1.125022 -1.515440 10 1 0 0.100877 -2.580093 -0.470539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094557 0.000000 3 C 1.468424 2.163029 0.000000 4 H 2.163441 2.371123 1.094408 0.000000 5 C 1.335386 2.111716 2.491078 3.405821 0.000000 6 H 2.134816 3.097536 2.801399 3.860940 1.080723 7 H 2.126863 2.478122 3.480800 4.289603 1.080347 8 C 2.490097 3.404494 1.334366 2.110332 3.010802 9 H 2.799870 3.859341 2.133575 3.096104 2.812139 10 H 3.479615 4.287857 2.125531 2.475973 4.090352 6 7 8 9 10 6 H 0.000000 7 H 1.803540 0.000000 8 C 2.813130 4.090480 0.000000 9 H 2.239659 3.850733 1.080544 0.000000 10 H 3.851541 5.169585 1.080168 1.803759 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 -0.733764 0.579417 0.001182 2 1 0 -1.184276 1.576866 -0.012559 3 6 0 0.734659 0.578763 0.000565 4 1 0 1.186773 1.575404 0.006148 5 6 0 -1.505805 -0.510173 0.002719 6 1 0 -1.120872 -1.520005 -0.002632 7 1 0 -2.585250 -0.467232 -0.007483 8 6 0 1.504994 -0.510784 -0.001516 9 1 0 1.118785 -1.519949 0.000309 10 1 0 2.584331 -0.468419 -0.001489 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7159297 5.8659335 4.5715038 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 70.7080827413 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000008 0.000556 Ang= 0.06 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) = 0.469332473116E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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 0.000890272 0.000169357 -0.000093379 2 1 -0.000588207 -0.000072108 0.000068799 3 6 -0.000650884 0.000684971 0.000952590 4 1 0.000239302 0.000106290 0.000192122 5 6 0.001199788 0.000026873 0.000019384 6 1 -0.000659048 -0.000065500 0.000035213 7 1 -0.000457582 -0.000040189 0.000028847 8 6 -0.000244677 -0.000638653 -0.000914071 9 1 0.000198023 -0.000015347 -0.000187471 10 1 0.000073013 -0.000155694 -0.000102035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199788 RMS 0.000469105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450454 RMS 0.000336530 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.19D-04 DEPred=-5.70D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4390D-01 Trust test= 9.10D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 Eigenvalues --- 0.01185 0.01845 0.02115 0.02246 0.02945 Eigenvalues --- 0.02971 0.03153 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.22000 0.22009 Eigenvalues --- 0.34282 0.34287 0.35907 0.35910 0.35950 Eigenvalues --- 0.35950 0.35960 0.58284 0.58950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.14520629D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91801 0.08199 Iteration 1 RMS(Cart)= 0.00594075 RMS(Int)= 0.00006577 Iteration 2 RMS(Cart)= 0.00006066 RMS(Int)= 0.00003136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06841 0.00002 0.00001 0.00004 0.00005 2.06846 R2 2.77492 -0.00002 -0.00009 0.00009 -0.00001 2.77491 R3 2.52351 -0.00012 0.00000 -0.00020 -0.00020 2.52331 R4 2.06813 0.00015 0.00005 0.00035 0.00039 2.06853 R5 2.52159 0.00145 0.00035 0.00180 0.00216 2.52374 R6 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R7 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R8 2.04193 0.00015 0.00003 0.00036 0.00038 2.04232 R9 2.04122 0.00016 0.00004 0.00036 0.00040 2.04162 A1 1.99544 -0.00002 0.00001 -0.00011 -0.00012 1.99531 A2 2.10088 0.00003 0.00006 0.00014 0.00018 2.10105 A3 2.18680 -0.00001 -0.00009 0.00013 0.00001 2.18681 A4 1.99622 -0.00019 -0.00004 -0.00102 -0.00106 1.99516 A5 2.18667 0.00005 -0.00004 0.00026 0.00022 2.18689 A6 2.10030 0.00014 0.00007 0.00078 0.00084 2.10114 A7 2.16095 0.00001 -0.00001 0.00019 0.00008 2.16102 A8 2.14744 0.00000 0.00001 0.00011 0.00002 2.14746 A9 1.97466 0.00000 0.00001 0.00009 0.00000 1.97466 A10 2.16066 0.00006 0.00001 0.00035 0.00036 2.16101 A11 2.14699 0.00008 0.00005 0.00038 0.00043 2.14742 A12 1.97553 -0.00014 -0.00006 -0.00071 -0.00078 1.97475 D1 0.01976 -0.00030 -0.00243 -0.01008 -0.01251 0.00725 D2 -3.12601 -0.00016 -0.00174 -0.00477 -0.00652 -3.13253 D3 -3.13469 0.00014 0.00065 0.00462 0.00527 -3.12941 D4 0.00273 0.00028 0.00134 0.00993 0.01127 0.01400 D5 3.12099 0.00079 0.00253 0.02444 0.02697 -3.13523 D6 -0.00186 -0.00016 0.00014 -0.00248 -0.00234 -0.00420 D7 -0.00703 0.00033 -0.00073 0.00892 0.00819 0.00116 D8 -3.12988 -0.00062 -0.00312 -0.01800 -0.02112 3.13219 D9 -0.00367 0.00010 0.00970 -0.00827 0.00143 -0.00223 D10 -3.14114 -0.00013 0.00918 -0.01477 -0.00559 3.13645 D11 3.13352 0.00025 0.01043 -0.00267 0.00776 3.14128 D12 -0.00395 0.00002 0.00991 -0.00917 0.00073 -0.00322 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.017187 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-2.651439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169296 0.724467 0.586161 2 1 0 -0.152368 1.175652 1.583286 3 6 0 -0.029667 -0.737293 0.581287 4 1 0 0.065808 -1.184239 1.575928 5 6 0 -0.313335 1.489345 -0.498822 6 1 0 -0.343209 1.102783 -1.507602 7 1 0 -0.421689 2.563240 -0.452301 8 6 0 -0.011812 -1.507187 -0.509822 9 1 0 -0.101879 -1.125423 -1.516876 10 1 0 0.097638 -2.581308 -0.471072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094584 0.000000 3 C 1.468421 2.162964 0.000000 4 H 2.162885 2.369967 1.094617 0.000000 5 C 1.335280 2.111750 2.490987 3.405347 0.000000 6 H 2.134763 3.097631 2.801365 3.860819 1.080722 7 H 2.126780 2.478214 3.480732 4.288935 1.080349 8 C 2.491236 3.405655 1.335506 2.112031 3.011684 9 H 2.801678 3.861153 2.134982 3.097905 2.813922 10 H 3.480968 4.289247 2.126984 2.478513 4.091440 6 7 8 9 10 6 H 0.000000 7 H 1.803539 0.000000 8 C 2.813775 4.091415 0.000000 9 H 2.241256 3.852509 1.080747 0.000000 10 H 3.852437 5.170728 1.080378 1.803639 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 -0.734302 0.579188 -0.003549 2 1 0 -1.185202 1.576578 -0.007527 3 6 0 0.734104 0.579299 0.002985 4 1 0 1.184698 1.576845 0.010248 5 6 0 -1.505750 -0.510685 0.000546 6 1 0 -1.120398 -1.520323 0.010275 7 1 0 -2.585259 -0.468233 0.003967 8 6 0 1.505933 -0.510581 -0.001305 9 1 0 1.120781 -1.520346 -0.008169 10 1 0 2.585466 -0.467844 -0.000854 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7035547 5.8633109 4.5693296 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 70.6989082313 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000228 Ang= 0.03 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) = 0.469182957276E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 -0.000360145 -0.000121414 0.000012415 2 1 0.000170305 0.000006525 0.000002410 3 6 0.000282597 -0.000068040 -0.000224726 4 1 -0.000008868 -0.000002481 -0.000023117 5 6 -0.000682949 -0.000073231 0.000023950 6 1 0.000248692 0.000021029 -0.000017523 7 1 0.000338100 0.000043224 -0.000023796 8 6 0.000167832 0.000189296 0.000212079 9 1 0.000002388 -0.000000394 0.000027998 10 1 -0.000157953 0.000005486 0.000010309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682949 RMS 0.000191121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384936 RMS 0.000121319 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-05 DEPred=-2.65D-05 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 1.2511D+00 1.2377D-01 Trust test= 5.64D-01 RLast= 4.13D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01184 0.01919 0.02116 0.02305 0.02921 Eigenvalues --- 0.02946 0.04538 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.22003 0.22015 Eigenvalues --- 0.34279 0.34284 0.35901 0.35907 0.35939 Eigenvalues --- 0.35950 0.35981 0.58282 0.59113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.89220610D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65919 0.31288 0.02793 Iteration 1 RMS(Cart)= 0.00169011 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06846 0.00001 -0.00001 0.00003 0.00002 2.06848 R2 2.77491 -0.00010 -0.00003 -0.00017 -0.00020 2.77471 R3 2.52331 0.00002 0.00007 -0.00005 0.00002 2.52334 R4 2.06853 -0.00002 -0.00012 0.00009 -0.00002 2.06850 R5 2.52374 -0.00032 -0.00061 0.00037 -0.00024 2.52350 R6 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R7 2.04156 0.00001 0.00000 0.00002 0.00002 2.04158 R8 2.04232 -0.00003 -0.00012 0.00008 -0.00004 2.04228 R9 2.04162 -0.00002 -0.00012 0.00010 -0.00003 2.04159 A1 1.99531 -0.00001 0.00005 -0.00008 -0.00002 1.99529 A2 2.10105 0.00002 -0.00004 0.00013 0.00011 2.10116 A3 2.18681 -0.00002 -0.00003 -0.00005 -0.00008 2.18673 A4 1.99516 0.00003 0.00035 -0.00026 0.00009 1.99525 A5 2.18689 -0.00004 -0.00009 -0.00004 -0.00012 2.18676 A6 2.10114 0.00001 -0.00026 0.00029 0.00003 2.10117 A7 2.16102 0.00000 -0.00003 0.00000 -0.00001 2.16101 A8 2.14746 0.00001 0.00000 0.00003 0.00004 2.14750 A9 1.97466 0.00000 0.00000 -0.00001 0.00001 1.97467 A10 2.16101 -0.00001 -0.00012 0.00008 -0.00004 2.16097 A11 2.14742 0.00000 -0.00013 0.00016 0.00003 2.14745 A12 1.97475 0.00001 0.00024 -0.00023 0.00001 1.97477 D1 0.00725 0.00013 0.00344 0.00037 0.00380 0.01105 D2 -3.13253 0.00007 0.00163 0.00059 0.00222 -3.13031 D3 -3.12941 -0.00004 -0.00158 0.00099 -0.00059 -3.13000 D4 0.01400 -0.00010 -0.00338 0.00121 -0.00217 0.01182 D5 -3.13523 -0.00030 -0.00833 0.00160 -0.00673 3.14123 D6 -0.00420 0.00020 0.00084 0.00283 0.00367 -0.00052 D7 0.00116 -0.00012 -0.00304 0.00094 -0.00209 -0.00093 D8 3.13219 0.00038 0.00614 0.00217 0.00831 3.14050 D9 -0.00223 0.00003 0.00282 -0.00049 0.00233 0.00010 D10 3.13645 0.00017 0.00503 0.00009 0.00512 3.14157 D11 3.14128 -0.00003 0.00091 -0.00025 0.00066 -3.14125 D12 -0.00322 0.00010 0.00312 0.00032 0.00345 0.00022 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.005580 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-4.268383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171620 0.724154 0.586342 2 1 0 -0.152137 1.175582 1.583320 3 6 0 -0.028983 -0.737206 0.581305 4 1 0 0.067134 -1.184180 1.575858 5 6 0 -0.316287 1.488872 -0.498684 6 1 0 -0.342609 1.102543 -1.507654 7 1 0 -0.419431 2.563308 -0.452632 8 6 0 -0.010964 -1.506872 -0.509808 9 1 0 -0.101052 -1.124948 -1.516778 10 1 0 0.096140 -2.581217 -0.471102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094592 0.000000 3 C 1.468313 2.162859 0.000000 4 H 2.162841 2.369939 1.094605 0.000000 5 C 1.335292 2.111832 2.490852 3.405281 0.000000 6 H 2.134768 3.097698 2.801212 3.860704 1.080724 7 H 2.126821 2.478373 3.480642 4.288961 1.080357 8 C 2.490950 3.405389 1.335379 2.111926 3.011283 9 H 2.801298 3.860784 2.134827 3.097772 2.813342 10 H 3.480713 4.289037 2.126874 2.478427 4.091025 6 7 8 9 10 6 H 0.000000 7 H 1.803554 0.000000 8 C 2.813313 4.091024 0.000000 9 H 2.240569 3.851883 1.080726 0.000000 10 H 3.851886 5.170328 1.080365 1.803619 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 -0.734188 0.579256 -0.002373 2 1 0 -1.185010 1.576675 -0.009234 3 6 0 0.734118 0.579290 0.002252 4 1 0 1.184858 1.576759 0.009255 5 6 0 -1.505608 -0.510652 0.001730 6 1 0 -1.120199 -1.520296 0.008158 7 1 0 -2.585131 -0.468300 -0.000932 8 6 0 1.505674 -0.510630 -0.001669 9 1 0 1.120305 -1.520287 -0.008854 10 1 0 2.585196 -0.468137 0.001963 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7027188 5.8646787 4.5701102 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 70.7011689472 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 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) = 0.469139866577E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-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 -0.000004483 0.000003236 -0.000004369 2 1 -0.000004925 0.000001188 0.000004541 3 6 0.000010136 -0.000072961 -0.000080881 4 1 -0.000005392 -0.000004519 -0.000007872 5 6 -0.000000730 0.000008489 -0.000005655 6 1 -0.000022324 -0.000004021 0.000000978 7 1 0.000018548 0.000003820 -0.000001187 8 6 0.000001569 0.000059517 0.000091839 9 1 0.000005953 -0.000001961 0.000005460 10 1 0.000001647 0.000007213 -0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091839 RMS 0.000029021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114375 RMS 0.000021670 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= -4.31D-06 DEPred=-4.27D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.2511D+00 4.2514D-02 Trust test= 1.01D+00 RLast= 1.42D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01170 0.01930 0.02115 0.02305 0.02808 Eigenvalues --- 0.02946 0.04638 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.22000 0.22021 Eigenvalues --- 0.34279 0.34284 0.35906 0.35907 0.35949 Eigenvalues --- 0.35951 0.36024 0.58282 0.58941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.04027754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01874 -0.01611 -0.00214 -0.00049 Iteration 1 RMS(Cart)= 0.00067522 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06848 0.00000 0.00000 0.00001 0.00001 2.06849 R2 2.77471 0.00001 0.00000 0.00004 0.00003 2.77474 R3 2.52334 0.00001 0.00000 0.00002 0.00002 2.52335 R4 2.06850 -0.00001 0.00000 -0.00002 -0.00002 2.06849 R5 2.52350 -0.00011 0.00000 -0.00019 -0.00019 2.52331 R6 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R7 2.04158 0.00000 0.00000 0.00001 0.00001 2.04159 R8 2.04228 -0.00001 0.00000 -0.00002 -0.00002 2.04226 R9 2.04159 -0.00001 0.00000 -0.00002 -0.00002 2.04157 A1 1.99529 0.00000 0.00000 -0.00001 -0.00001 1.99528 A2 2.10116 0.00000 0.00000 -0.00001 0.00000 2.10116 A3 2.18673 0.00000 0.00000 0.00002 0.00002 2.18675 A4 1.99525 0.00001 0.00000 0.00005 0.00005 1.99530 A5 2.18676 0.00000 0.00000 -0.00002 -0.00002 2.18675 A6 2.10117 -0.00001 0.00000 -0.00004 -0.00003 2.10114 A7 2.16101 0.00000 0.00000 -0.00001 -0.00001 2.16100 A8 2.14750 0.00000 0.00000 0.00001 0.00001 2.14751 A9 1.97467 0.00000 0.00000 0.00001 0.00001 1.97468 A10 2.16097 0.00000 0.00000 -0.00001 -0.00001 2.16097 A11 2.14745 0.00000 0.00000 0.00002 0.00002 2.14747 A12 1.97477 0.00000 0.00000 -0.00001 -0.00002 1.97475 D1 0.01105 0.00001 0.00005 0.00084 0.00090 0.01195 D2 -3.13031 0.00001 0.00003 0.00105 0.00109 -3.12923 D3 -3.13000 0.00001 0.00000 0.00076 0.00076 -3.12924 D4 0.01182 0.00001 -0.00002 0.00097 0.00095 0.01277 D5 3.14123 0.00002 -0.00007 0.00067 0.00060 -3.14135 D6 -0.00052 0.00001 0.00006 0.00049 0.00055 0.00002 D7 -0.00093 0.00002 -0.00001 0.00076 0.00074 -0.00019 D8 3.14050 0.00002 0.00012 0.00057 0.00069 3.14119 D9 0.00010 0.00000 -0.00001 0.00007 0.00006 0.00016 D10 3.14157 0.00000 0.00003 -0.00018 -0.00016 3.14142 D11 -3.14125 0.00001 -0.00003 0.00029 0.00026 -3.14099 D12 0.00022 0.00000 0.00001 0.00004 0.00004 0.00027 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-5.598420D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171584 0.724141 0.586316 2 1 0 -0.151506 1.175623 1.583266 3 6 0 -0.029238 -0.737265 0.581302 4 1 0 0.066409 -1.184326 1.575853 5 6 0 -0.316507 1.488854 -0.498691 6 1 0 -0.343945 1.102413 -1.507591 7 1 0 -0.418799 2.563377 -0.452690 8 6 0 -0.010752 -1.506814 -0.509761 9 1 0 -0.100134 -1.124806 -1.516752 10 1 0 0.096249 -2.581161 -0.471087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094600 0.000000 3 C 1.468331 2.162874 0.000000 4 H 2.162885 2.370000 1.094597 0.000000 5 C 1.335301 2.111844 2.490886 3.405326 0.000000 6 H 2.134770 3.097707 2.801237 3.860724 1.080725 7 H 2.126836 2.478391 3.480680 4.289019 1.080361 8 C 2.490866 3.405296 1.335277 2.111808 3.011251 9 H 2.801179 3.860663 2.134723 3.097657 2.813268 10 H 3.480641 4.288960 2.126787 2.478306 4.090984 6 7 8 9 10 6 H 0.000000 7 H 1.803561 0.000000 8 C 2.813316 4.090991 0.000000 9 H 2.240542 3.851813 1.080717 0.000000 10 H 3.851860 5.170288 1.080355 1.803594 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 -0.734149 0.579263 -0.002499 2 1 0 -1.184921 1.576708 -0.010013 3 6 0 0.734174 0.579242 0.002482 4 1 0 1.184995 1.576662 0.009943 5 6 0 -1.505634 -0.510608 0.001868 6 1 0 -1.120270 -1.520263 0.009473 7 1 0 -2.585157 -0.468211 -0.001698 8 6 0 1.505614 -0.510633 -0.001839 9 1 0 1.120191 -1.520255 -0.009715 10 1 0 2.585130 -0.468224 0.001935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038773 5.8647437 4.5702146 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 70.7016634830 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = 0.469139055272E-01 A.U. after 8 cycles NFock= 7 Conv=0.98D-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 0.000005927 0.000010856 -0.000004273 2 1 0.000004521 0.000000486 -0.000000239 3 6 -0.000001578 0.000009734 0.000020047 4 1 -0.000012246 0.000000941 0.000005164 5 6 -0.000006170 -0.000002393 0.000005363 6 1 -0.000008106 -0.000001564 0.000000774 7 1 0.000004509 -0.000000436 0.000000418 8 6 0.000015955 -0.000010895 -0.000015523 9 1 -0.000001766 -0.000002848 -0.000006580 10 1 -0.000001046 -0.000003880 -0.000005151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020047 RMS 0.000007620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032609 RMS 0.000007782 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= -8.11D-08 DEPred=-5.60D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.30D-03 DXMaxT set to 7.44D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00439 0.01930 0.02138 0.02308 0.02769 Eigenvalues --- 0.03105 0.04638 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16231 0.22016 0.22046 Eigenvalues --- 0.34276 0.34335 0.35906 0.35923 0.35947 Eigenvalues --- 0.35950 0.36091 0.58280 0.82138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.10989725D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.76282 -0.59020 -0.11169 -0.05590 -0.00503 Iteration 1 RMS(Cart)= 0.00159629 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06849 0.00000 0.00002 0.00000 0.00001 2.06851 R2 2.77474 0.00001 0.00000 0.00006 0.00006 2.77480 R3 2.52335 -0.00001 0.00000 -0.00001 0.00000 2.52335 R4 2.06849 0.00000 0.00001 0.00000 0.00000 2.06849 R5 2.52331 0.00003 -0.00008 0.00000 -0.00008 2.52323 R6 2.04227 0.00000 0.00000 0.00000 0.00000 2.04228 R7 2.04159 0.00000 0.00001 -0.00001 0.00000 2.04159 R8 2.04226 0.00001 0.00000 0.00001 0.00001 2.04227 R9 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 A1 1.99528 0.00000 -0.00002 0.00001 -0.00002 1.99526 A2 2.10116 0.00000 0.00002 -0.00002 0.00000 2.10115 A3 2.18675 0.00000 0.00001 0.00002 0.00002 2.18677 A4 1.99530 -0.00001 -0.00001 0.00000 -0.00001 1.99529 A5 2.18675 0.00000 -0.00002 0.00002 0.00000 2.18675 A6 2.10114 0.00000 0.00003 -0.00002 0.00001 2.10115 A7 2.16100 0.00000 -0.00001 -0.00001 -0.00002 2.16098 A8 2.14751 0.00000 0.00001 -0.00001 0.00000 2.14751 A9 1.97468 0.00000 0.00001 0.00002 0.00002 1.97469 A10 2.16097 0.00000 0.00001 0.00002 0.00003 2.16099 A11 2.14747 0.00000 0.00005 0.00002 0.00007 2.14754 A12 1.97475 -0.00001 -0.00005 -0.00004 -0.00010 1.97465 D1 0.01195 0.00001 0.00073 0.00182 0.00255 0.01449 D2 -3.12923 0.00001 0.00092 0.00180 0.00272 -3.12650 D3 -3.12924 0.00001 0.00076 0.00174 0.00250 -3.12674 D4 0.01277 0.00001 0.00096 0.00172 0.00267 0.01545 D5 -3.14135 0.00001 0.00079 0.00021 0.00099 -3.14036 D6 0.00002 0.00000 0.00090 0.00001 0.00091 0.00094 D7 -0.00019 0.00001 0.00075 0.00029 0.00104 0.00085 D8 3.14119 0.00000 0.00087 0.00010 0.00096 -3.14103 D9 0.00016 0.00000 -0.00006 0.00001 -0.00005 0.00011 D10 3.14142 0.00000 -0.00014 0.00008 -0.00006 3.14136 D11 -3.14099 0.00000 0.00014 0.00000 0.00014 -3.14085 D12 0.00027 0.00000 0.00007 0.00006 0.00013 0.00040 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005524 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-7.148538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171272 0.724182 0.586276 2 1 0 -0.149689 1.175799 1.583142 3 6 0 -0.029750 -0.737337 0.581321 4 1 0 0.064366 -1.184528 1.575961 5 6 0 -0.317070 1.488827 -0.498658 6 1 0 -0.346869 1.102153 -1.507403 7 1 0 -0.417834 2.563498 -0.452741 8 6 0 -0.010112 -1.506760 -0.509759 9 1 0 -0.097846 -1.124627 -1.516854 10 1 0 0.096269 -2.581171 -0.471117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094608 0.000000 3 C 1.468363 2.162897 0.000000 4 H 2.162909 2.370025 1.094599 0.000000 5 C 1.335298 2.111846 2.490926 3.405343 0.000000 6 H 2.134758 3.097704 2.801260 3.860720 1.080727 7 H 2.126837 2.478392 3.480719 4.289039 1.080362 8 C 2.490857 3.405267 1.335235 2.111778 3.011293 9 H 2.801185 3.860650 2.134706 3.097645 2.813347 10 H 3.480663 4.288974 2.126789 2.478337 4.091025 6 7 8 9 10 6 H 0.000000 7 H 1.803574 0.000000 8 C 2.813384 4.091026 0.000000 9 H 2.240681 3.851882 1.080723 0.000000 10 H 3.851900 5.170325 1.080356 1.803543 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 -0.734149 0.579249 -0.002947 2 1 0 -1.184893 1.576702 -0.012070 3 6 0 0.734202 0.579221 0.003037 4 1 0 1.185009 1.576636 0.012043 5 6 0 -1.505669 -0.510591 0.002261 6 1 0 -1.120323 -1.520233 0.012333 7 1 0 -2.585185 -0.468177 -0.002968 8 6 0 1.505621 -0.510613 -0.002305 9 1 0 1.120227 -1.520239 -0.011834 10 1 0 2.585137 -0.468285 0.002213 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7045912 5.8645640 4.5701664 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 70.7015650509 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 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) = 0.469137897590E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 0.000019879 -0.000002998 0.000002775 2 1 0.000023101 -0.000000391 -0.000005081 3 6 -0.000023276 0.000054107 0.000061086 4 1 -0.000016387 0.000002733 0.000006323 5 6 -0.000014049 -0.000008046 0.000004845 6 1 0.000012986 0.000002198 -0.000000773 7 1 -0.000017114 -0.000003639 0.000001398 8 6 0.000014446 -0.000039783 -0.000065016 9 1 -0.000001692 0.000000533 -0.000005721 10 1 0.000002107 -0.000004712 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065016 RMS 0.000022610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083219 RMS 0.000016529 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.16D-07 DEPred=-7.15D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.58D-03 DXMaxT set to 7.44D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00096 0.01935 0.02140 0.02316 0.03010 Eigenvalues --- 0.04540 0.05603 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16238 0.22043 0.22085 Eigenvalues --- 0.34296 0.34336 0.35907 0.35927 0.35950 Eigenvalues --- 0.36064 0.36679 0.58311 0.98387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.76798718D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10106 1.41188 -1.41063 -0.06633 -0.03597 Iteration 1 RMS(Cart)= 0.00330962 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06851 0.00000 0.00003 0.00000 0.00003 2.06854 R2 2.77480 -0.00002 0.00004 0.00005 0.00009 2.77489 R3 2.52335 -0.00001 0.00002 -0.00002 0.00000 2.52335 R4 2.06849 0.00000 -0.00001 0.00001 0.00000 2.06849 R5 2.52323 0.00008 -0.00025 0.00005 -0.00020 2.52303 R6 2.04228 0.00000 0.00001 0.00000 0.00001 2.04229 R7 2.04159 0.00000 0.00001 -0.00001 0.00001 2.04159 R8 2.04227 0.00001 -0.00001 0.00003 0.00001 2.04228 R9 2.04158 0.00000 -0.00002 0.00001 0.00000 2.04157 A1 1.99526 0.00000 -0.00003 -0.00001 -0.00004 1.99523 A2 2.10115 0.00000 0.00001 -0.00001 0.00000 2.10116 A3 2.18677 0.00000 0.00002 0.00001 0.00003 2.18680 A4 1.99529 -0.00001 0.00005 -0.00004 0.00000 1.99529 A5 2.18675 0.00000 -0.00003 0.00001 -0.00002 2.18673 A6 2.10115 0.00001 -0.00002 0.00003 0.00001 2.10116 A7 2.16098 0.00000 -0.00002 -0.00001 -0.00004 2.16094 A8 2.14751 0.00000 0.00002 -0.00001 0.00001 2.14752 A9 1.97469 0.00000 0.00001 0.00002 0.00003 1.97472 A10 2.16099 0.00000 0.00000 0.00004 0.00004 2.16104 A11 2.14754 0.00000 0.00006 0.00006 0.00012 2.14766 A12 1.97465 0.00000 -0.00006 -0.00010 -0.00017 1.97449 D1 0.01449 0.00001 0.00155 0.00369 0.00524 0.01973 D2 -3.12650 0.00001 0.00191 0.00378 0.00569 -3.12081 D3 -3.12674 0.00002 0.00153 0.00369 0.00522 -3.12152 D4 0.01545 0.00002 0.00189 0.00378 0.00567 0.02112 D5 -3.14036 -0.00001 0.00129 0.00061 0.00190 -3.13846 D6 0.00094 -0.00001 0.00121 0.00050 0.00172 0.00265 D7 0.00085 -0.00001 0.00131 0.00061 0.00192 0.00277 D8 -3.14103 -0.00002 0.00123 0.00051 0.00174 -3.13930 D9 0.00011 0.00000 0.00037 -0.00036 0.00001 0.00012 D10 3.14136 0.00000 0.00008 -0.00027 -0.00019 3.14117 D11 -3.14085 0.00000 0.00075 -0.00027 0.00048 -3.14037 D12 0.00040 0.00000 0.00046 -0.00017 0.00028 0.00068 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011276 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-1.147168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170567 0.724255 0.586189 2 1 0 -0.145825 1.176150 1.582872 3 6 0 -0.030848 -0.737486 0.581359 4 1 0 0.060116 -1.184961 1.576163 5 6 0 -0.318239 1.488751 -0.498596 6 1 0 -0.352836 1.101610 -1.507012 7 1 0 -0.416001 2.563711 -0.452862 8 6 0 -0.008841 -1.506628 -0.509745 9 1 0 -0.093012 -1.124199 -1.517039 10 1 0 0.096244 -2.581166 -0.471164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094622 0.000000 3 C 1.468411 2.162927 0.000000 4 H 2.162953 2.370085 1.094598 0.000000 5 C 1.335298 2.111860 2.490989 3.405365 0.000000 6 H 2.134739 3.097708 2.801293 3.860687 1.080731 7 H 2.126844 2.478414 3.480784 4.289076 1.080365 8 C 2.490795 3.405159 1.335129 2.111690 3.011336 9 H 2.801136 3.860549 2.134639 3.097586 2.813443 10 H 3.480659 4.288949 2.126761 2.478355 4.091060 6 7 8 9 10 6 H 0.000000 7 H 1.803597 0.000000 8 C 2.813499 4.091048 0.000000 9 H 2.240945 3.851944 1.080730 0.000000 10 H 3.851946 5.170347 1.080353 1.803448 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 -0.734127 0.579227 -0.003919 2 1 0 -1.184791 1.576696 -0.016403 3 6 0 0.734261 0.579167 0.004213 4 1 0 1.185066 1.576549 0.016407 5 6 0 -1.505729 -0.510544 0.003089 6 1 0 -1.120440 -1.520150 0.018161 7 1 0 -2.585226 -0.468101 -0.005408 8 6 0 1.505601 -0.510580 -0.003249 9 1 0 1.120239 -1.520185 -0.016362 10 1 0 2.585114 -0.468426 0.002804 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7061154 5.8643427 4.5701787 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 70.7016818033 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 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) = 0.469136724255E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000039033 -0.000016209 0.000013813 2 1 0.000059475 -0.000000460 -0.000015141 3 6 -0.000056725 0.000150488 0.000164715 4 1 -0.000029607 0.000006022 0.000013230 5 6 -0.000029577 -0.000020133 0.000008876 6 1 0.000052669 0.000009041 -0.000003369 7 1 -0.000056178 -0.000010189 0.000003790 8 6 0.000023965 -0.000113774 -0.000185723 9 1 -0.000007808 0.000005559 -0.000008482 10 1 0.000004754 -0.000010346 0.000008292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185723 RMS 0.000062102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220579 RMS 0.000043683 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.17D-07 DEPred=-1.15D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.15D-02 DXMaxT set to 7.44D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00072 0.01931 0.02140 0.02326 0.03014 Eigenvalues --- 0.04560 0.06038 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16129 0.16240 0.22044 0.22109 Eigenvalues --- 0.34299 0.34337 0.35907 0.35927 0.35950 Eigenvalues --- 0.36071 0.36863 0.58319 0.99938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.94382614D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59351 0.00000 1.92154 -1.54682 0.03178 Iteration 1 RMS(Cart)= 0.00188200 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06854 -0.00001 0.00000 0.00001 0.00001 2.06855 R2 2.77489 -0.00004 0.00000 0.00004 0.00004 2.77494 R3 2.52335 -0.00002 0.00003 -0.00003 0.00000 2.52335 R4 2.06849 0.00001 -0.00002 0.00002 0.00000 2.06849 R5 2.52303 0.00022 -0.00017 0.00011 -0.00006 2.52296 R6 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R7 2.04159 0.00000 0.00001 0.00000 0.00000 2.04159 R8 2.04228 0.00001 -0.00003 0.00004 0.00001 2.04229 R9 2.04157 0.00001 -0.00003 0.00003 0.00000 2.04157 A1 1.99523 0.00000 0.00000 -0.00002 -0.00001 1.99521 A2 2.10116 0.00001 -0.00001 0.00001 0.00000 2.10116 A3 2.18680 -0.00001 0.00001 0.00001 0.00001 2.18681 A4 1.99529 -0.00001 0.00008 -0.00008 0.00000 1.99529 A5 2.18673 0.00000 -0.00001 0.00001 -0.00001 2.18672 A6 2.10116 0.00001 -0.00006 0.00007 0.00001 2.10117 A7 2.16094 0.00001 0.00000 -0.00002 -0.00002 2.16092 A8 2.14752 0.00000 0.00001 0.00000 0.00000 2.14752 A9 1.97472 0.00000 -0.00001 0.00002 0.00001 1.97474 A10 2.16104 0.00000 -0.00004 0.00006 0.00002 2.16106 A11 2.14766 -0.00001 -0.00004 0.00010 0.00006 2.14772 A12 1.97449 0.00001 0.00008 -0.00016 -0.00008 1.97441 D1 0.01973 0.00002 -0.00193 0.00488 0.00295 0.02269 D2 -3.12081 0.00001 -0.00185 0.00507 0.00323 -3.11758 D3 -3.12152 0.00003 -0.00197 0.00514 0.00318 -3.11834 D4 0.02112 0.00002 -0.00188 0.00534 0.00345 0.02457 D5 -3.13846 -0.00004 -0.00005 0.00113 0.00108 -3.13738 D6 0.00265 -0.00004 -0.00035 0.00097 0.00061 0.00327 D7 0.00277 -0.00005 -0.00001 0.00086 0.00084 0.00361 D8 -3.13930 -0.00006 -0.00032 0.00069 0.00037 -3.13892 D9 0.00012 0.00000 0.00003 -0.00012 -0.00009 0.00003 D10 3.14117 0.00000 -0.00030 0.00002 -0.00028 3.14089 D11 -3.14037 -0.00001 0.00012 0.00008 0.00020 -3.14017 D12 0.00068 0.00000 -0.00021 0.00022 0.00001 0.00069 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006188 0.001800 NO RMS Displacement 0.001882 0.001200 NO Predicted change in Energy=-8.606287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170005 0.724315 0.586133 2 1 0 -0.143495 1.176364 1.582707 3 6 0 -0.031496 -0.737564 0.581381 4 1 0 0.057561 -1.185203 1.576285 5 6 0 -0.318806 1.488720 -0.498560 6 1 0 -0.356110 1.101324 -1.506784 7 1 0 -0.415271 2.563801 -0.452906 8 6 0 -0.008151 -1.506569 -0.509749 9 1 0 -0.090254 -1.123975 -1.517156 10 1 0 0.096219 -2.581178 -0.471185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094628 0.000000 3 C 1.468434 2.162942 0.000000 4 H 2.162972 2.370119 1.094598 0.000000 5 C 1.335297 2.111865 2.491016 3.405364 0.000000 6 H 2.134730 3.097707 2.801306 3.860653 1.080732 7 H 2.126845 2.478420 3.480811 4.289082 1.080365 8 C 2.490783 3.405117 1.335095 2.111666 3.011377 9 H 2.801136 3.860511 2.134625 3.097576 2.813529 10 H 3.480672 4.288946 2.126762 2.478381 4.091096 6 7 8 9 10 6 H 0.000000 7 H 1.803607 0.000000 8 C 2.813585 4.091075 0.000000 9 H 2.241147 3.852007 1.080735 0.000000 10 H 3.851998 5.170374 1.080353 1.803405 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 -0.734123 0.579212 -0.004570 2 1 0 -1.184750 1.576678 -0.018906 3 6 0 0.734280 0.579144 0.004924 4 1 0 1.185065 1.576510 0.019046 5 6 0 -1.505760 -0.510526 0.003536 6 1 0 -1.120502 -1.520100 0.021404 7 1 0 -2.585245 -0.468076 -0.006370 8 6 0 1.505608 -0.510561 -0.003774 9 1 0 1.120281 -1.520155 -0.018968 10 1 0 2.585120 -0.468475 0.003098 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7067561 5.8641688 4.5701573 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 70.7016019359 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 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) = 0.469135703512E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.000030868 -0.000026741 0.000019000 2 1 0.000082832 -0.000000031 -0.000019535 3 6 -0.000059598 0.000185194 0.000195866 4 1 -0.000035766 0.000007066 0.000014730 5 6 -0.000060942 -0.000027668 0.000011542 6 1 0.000078801 0.000012734 -0.000005246 7 1 -0.000060374 -0.000011306 0.000003848 8 6 0.000033930 -0.000135466 -0.000225588 9 1 -0.000009716 0.000008254 -0.000007612 10 1 -0.000000034 -0.000012036 0.000012993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225588 RMS 0.000075885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260597 RMS 0.000052475 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.02D-07 DEPred=-8.61D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.61D-03 DXMaxT set to 7.44D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00010 0.01942 0.02139 0.02351 0.03013 Eigenvalues --- 0.04040 0.10798 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16215 0.16908 0.22040 0.22357 Eigenvalues --- 0.34309 0.34336 0.35907 0.35928 0.35950 Eigenvalues --- 0.36072 0.38383 0.58342 1.27759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.20944493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36355 0.66774 0.00000 0.00000 -1.03129 Iteration 1 RMS(Cart)= 0.01582472 RMS(Int)= 0.00012024 Iteration 2 RMS(Cart)= 0.00017147 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06855 -0.00002 0.00006 0.00002 0.00009 2.06863 R2 2.77494 -0.00006 0.00021 0.00016 0.00036 2.77530 R3 2.52335 -0.00002 0.00001 -0.00002 -0.00001 2.52333 R4 2.06849 0.00001 -0.00001 0.00001 0.00000 2.06849 R5 2.52296 0.00026 -0.00051 -0.00008 -0.00059 2.52237 R6 2.04229 0.00000 0.00001 0.00001 0.00003 2.04231 R7 2.04159 -0.00001 0.00001 0.00000 0.00001 2.04160 R8 2.04229 0.00001 0.00001 0.00006 0.00007 2.04236 R9 2.04157 0.00001 -0.00002 0.00001 -0.00001 2.04156 A1 1.99521 0.00001 -0.00007 -0.00005 -0.00012 1.99510 A2 2.10116 0.00001 0.00000 0.00001 0.00001 2.10117 A3 2.18681 -0.00002 0.00007 0.00003 0.00010 2.18692 A4 1.99529 -0.00002 0.00005 -0.00006 -0.00002 1.99528 A5 2.18672 0.00000 -0.00004 -0.00001 -0.00005 2.18667 A6 2.10117 0.00001 -0.00001 0.00007 0.00006 2.10123 A7 2.16092 0.00001 -0.00008 -0.00006 -0.00014 2.16078 A8 2.14752 0.00000 0.00002 0.00000 0.00002 2.14754 A9 1.97474 0.00000 0.00006 0.00006 0.00012 1.97485 A10 2.16106 0.00000 0.00007 0.00012 0.00019 2.16125 A11 2.14772 -0.00001 0.00024 0.00023 0.00047 2.14819 A12 1.97441 0.00001 -0.00032 -0.00035 -0.00066 1.97375 D1 0.02269 0.00002 0.01003 0.01492 0.02495 0.04764 D2 -3.11758 0.00002 0.01097 0.01630 0.02726 -3.09032 D3 -3.11834 0.00003 0.00990 0.01671 0.02661 -3.09173 D4 0.02457 0.00002 0.01084 0.01808 0.02892 0.05349 D5 -3.13738 -0.00006 0.00399 0.00493 0.00892 -3.12846 D6 0.00327 -0.00005 0.00350 0.00182 0.00532 0.00859 D7 0.00361 -0.00007 0.00413 0.00305 0.00717 0.01079 D8 -3.13892 -0.00006 0.00363 -0.00006 0.00357 -3.13535 D9 0.00003 0.00000 -0.00001 -0.00075 -0.00076 -0.00073 D10 3.14089 0.00001 -0.00052 -0.00184 -0.00236 3.13853 D11 -3.14017 -0.00001 0.00098 0.00070 0.00168 -3.13849 D12 0.00069 0.00000 0.00048 -0.00040 0.00008 0.00077 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.052122 0.001800 NO RMS Displacement 0.015827 0.001200 NO Predicted change in Energy=-3.511348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165410 0.724781 0.585580 2 1 0 -0.123922 1.178024 1.581150 3 6 0 -0.036964 -0.738211 0.581473 4 1 0 0.036102 -1.187133 1.577102 5 6 0 -0.323678 1.488527 -0.498230 6 1 0 -0.383692 1.099181 -1.504620 7 1 0 -0.408940 2.564591 -0.453313 8 6 0 -0.002329 -1.506143 -0.509731 9 1 0 -0.067079 -1.122268 -1.517955 10 1 0 0.096103 -2.581312 -0.471291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094674 0.000000 3 C 1.468626 2.163070 0.000000 4 H 2.163132 2.370568 1.094599 0.000000 5 C 1.335290 2.111903 2.491250 3.405231 0.000000 6 H 2.134656 3.097688 2.801431 3.860113 1.080746 7 H 2.126853 2.478475 3.481041 4.289065 1.080371 8 C 2.490647 3.404602 1.334783 2.111425 3.011884 9 H 2.801092 3.859925 2.134480 3.097455 2.814593 10 H 3.480749 4.288768 2.126744 2.478557 4.091519 6 7 8 9 10 6 H 0.000000 7 H 1.803693 0.000000 8 C 2.814775 4.091380 0.000000 9 H 2.243938 3.852695 1.080772 0.000000 10 H 3.852792 5.170658 1.080350 1.803037 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 -0.734045 0.579019 -0.009973 2 1 0 -1.184217 1.576392 -0.040023 3 6 0 0.734432 0.578862 0.010885 4 1 0 1.184961 1.575985 0.041150 5 6 0 -1.506113 -0.510298 0.007323 6 1 0 -1.121352 -1.519389 0.048657 7 1 0 -2.585423 -0.467826 -0.014760 8 6 0 1.505731 -0.510349 -0.008187 9 1 0 1.120802 -1.519721 -0.040826 10 1 0 2.585196 -0.468843 0.005515 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7141873 5.8620839 4.5700142 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 70.7007314447 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000039 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) = 0.469132276430E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 -0.000022020 -0.000107011 0.000058712 2 1 0.000272158 0.000000386 -0.000057678 3 6 -0.000098490 0.000495758 0.000491524 4 1 -0.000087501 0.000018062 0.000032746 5 6 -0.000301768 -0.000093219 0.000038695 6 1 0.000291171 0.000040046 -0.000023831 7 1 -0.000109373 -0.000021696 0.000006247 8 6 0.000121882 -0.000334167 -0.000593763 9 1 -0.000026796 0.000031650 -0.000003640 10 1 -0.000039264 -0.000029809 0.000050988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593763 RMS 0.000206996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639345 RMS 0.000137752 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.43D-07 DEPred=-3.51D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.56D-02 DXMaxT set to 7.44D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.01943 0.02140 0.02351 0.03013 Eigenvalues --- 0.04326 0.08121 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16195 0.16538 0.22035 0.22402 Eigenvalues --- 0.34291 0.34339 0.35907 0.35928 0.35949 Eigenvalues --- 0.36072 0.38004 0.58330 1.34280 Eigenvalue 1 is 6.17D-05 Eigenvector: D4 D2 D3 D1 D5 1 0.51191 0.49944 0.47787 0.46539 0.12446 D7 D6 D8 D10 D11 1 0.11128 0.08870 0.07552 -0.02905 0.02828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.24244581D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.31280 1.00739 -0.79479 7.97818 -6.87798 Iteration 1 RMS(Cart)= 0.00324158 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06863 -0.00004 -0.00005 0.00002 -0.00002 2.06861 R2 2.77530 -0.00019 -0.00017 0.00012 -0.00005 2.77525 R3 2.52333 -0.00005 -0.00002 0.00003 0.00001 2.52335 R4 2.06849 0.00002 0.00002 -0.00006 -0.00003 2.06846 R5 2.52237 0.00064 0.00047 -0.00053 -0.00006 2.52231 R6 2.04231 -0.00001 -0.00002 0.00002 0.00000 2.04231 R7 2.04160 -0.00001 -0.00001 0.00000 -0.00001 2.04160 R8 2.04236 0.00002 -0.00003 0.00000 -0.00003 2.04234 R9 2.04156 0.00003 0.00002 -0.00005 -0.00003 2.04154 A1 1.99510 0.00002 0.00008 -0.00007 0.00001 1.99511 A2 2.10117 0.00004 -0.00004 0.00001 -0.00003 2.10113 A3 2.18692 -0.00006 -0.00003 0.00006 0.00002 2.18694 A4 1.99528 -0.00003 -0.00004 0.00008 0.00004 1.99532 A5 2.18667 -0.00002 0.00008 -0.00004 0.00004 2.18671 A6 2.10123 0.00004 -0.00003 -0.00005 -0.00008 2.10115 A7 2.16078 0.00002 0.00010 -0.00008 0.00002 2.16080 A8 2.14754 -0.00001 -0.00001 0.00000 -0.00001 2.14753 A9 1.97485 -0.00001 -0.00007 0.00006 -0.00001 1.97484 A10 2.16125 -0.00001 -0.00012 0.00009 -0.00003 2.16122 A11 2.14819 -0.00005 -0.00030 0.00021 -0.00009 2.14810 A12 1.97375 0.00005 0.00042 -0.00030 0.00011 1.97386 D1 0.04764 0.00008 -0.02192 0.01716 -0.00475 0.04289 D2 -3.09032 0.00005 -0.02430 0.01912 -0.00518 -3.09550 D3 -3.09173 0.00006 -0.02448 0.01873 -0.00574 -3.09748 D4 0.05349 0.00002 -0.02686 0.02069 -0.00618 0.04732 D5 -3.12846 -0.00026 -0.00732 0.00494 -0.00238 -3.13083 D6 0.00859 -0.00011 -0.00279 0.00195 -0.00085 0.00774 D7 0.01079 -0.00024 -0.00461 0.00328 -0.00133 0.00946 D8 -3.13535 -0.00008 -0.00008 0.00029 0.00020 -3.13515 D9 -0.00073 0.00000 0.00068 -0.00054 0.00014 -0.00059 D10 3.13853 0.00006 0.00299 -0.00269 0.00030 3.13882 D11 -3.13849 -0.00004 -0.00184 0.00152 -0.00031 -3.13880 D12 0.00077 0.00002 0.00047 -0.00063 -0.00016 0.00061 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.010529 0.001800 NO RMS Displacement 0.003242 0.001200 NO Predicted change in Energy=-1.789262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166673 0.724645 0.585690 2 1 0 -0.127883 1.177679 1.581450 3 6 0 -0.035939 -0.738115 0.581435 4 1 0 0.040559 -1.186815 1.576886 5 6 0 -0.322897 1.488574 -0.498297 6 1 0 -0.378120 1.099650 -1.505124 7 1 0 -0.409783 2.564498 -0.453223 8 6 0 -0.003546 -1.506217 -0.509679 9 1 0 -0.071963 -1.122635 -1.517757 10 1 0 0.096437 -2.581227 -0.471215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094661 0.000000 3 C 1.468597 2.163042 0.000000 4 H 2.163121 2.370491 1.094580 0.000000 5 C 1.335298 2.111879 2.491247 3.405318 0.000000 6 H 2.134675 3.097684 2.801463 3.860310 1.080746 7 H 2.126853 2.478434 3.481025 4.289115 1.080368 8 C 2.490620 3.404641 1.334750 2.111330 3.011791 9 H 2.801053 3.860007 2.134422 3.097352 2.814370 10 H 3.480670 4.288721 2.126654 2.478351 4.091437 6 7 8 9 10 6 H 0.000000 7 H 1.803685 0.000000 8 C 2.814561 4.091325 0.000000 9 H 2.243310 3.852571 1.080757 0.000000 10 H 3.852665 5.170597 1.080335 1.803081 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 -0.734031 0.579063 -0.008704 2 1 0 -1.184260 1.576477 -0.035961 3 6 0 0.734451 0.578870 0.009662 4 1 0 1.185124 1.576006 0.036452 5 6 0 -1.506086 -0.510303 0.006605 6 1 0 -1.121264 -1.519559 0.043040 7 1 0 -2.585424 -0.467753 -0.013704 8 6 0 1.505673 -0.510390 -0.007285 9 1 0 1.120645 -1.519822 -0.036219 10 1 0 2.585140 -0.468785 0.004726 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7142974 5.8624784 4.5700557 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 70.7013522690 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.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) = 0.469133868327E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 0.000028917 -0.000080176 0.000045809 2 1 0.000213709 -0.000001473 -0.000045452 3 6 -0.000117163 0.000506307 0.000524491 4 1 -0.000076723 0.000019726 0.000048589 5 6 -0.000203515 -0.000088273 0.000033178 6 1 0.000228100 0.000034317 -0.000016306 7 1 -0.000127588 -0.000021777 0.000007715 8 6 0.000117068 -0.000355453 -0.000624152 9 1 -0.000027855 0.000027196 -0.000014700 10 1 -0.000034950 -0.000040394 0.000040829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624152 RMS 0.000205538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702328 RMS 0.000141047 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.59D-07 DEPred=-1.79D-07 R=-8.90D-01 Trust test=-8.90D-01 RLast= 1.14D-02 DXMaxT set to 3.72D-01 ITU= -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00004 0.01938 0.02156 0.02345 0.03107 Eigenvalues --- 0.03623 0.09707 0.15992 0.15996 0.16000 Eigenvalues --- 0.16001 0.16239 0.16596 0.22035 0.22305 Eigenvalues --- 0.34323 0.34343 0.35906 0.35924 0.35947 Eigenvalues --- 0.36085 0.38723 0.58322 0.92264 Eigenvalue 1 is 3.52D-05 Eigenvector: D4 D2 D3 D1 D5 1 -0.51939 -0.49292 -0.48564 -0.45917 -0.13543 D7 D6 D8 D11 D10 1 -0.10747 -0.07863 -0.05066 -0.02857 0.02710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.58825810D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.08985 0.81486 0.00000 0.00000 0.27499 Iteration 1 RMS(Cart)= 0.05029924 RMS(Int)= 0.00118119 Iteration 2 RMS(Cart)= 0.00172872 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06861 -0.00003 -0.00001 0.00024 0.00023 2.06884 R2 2.77525 -0.00017 -0.00008 0.00108 0.00101 2.77625 R3 2.52335 -0.00005 -0.00001 -0.00005 -0.00006 2.52329 R4 2.06846 0.00003 0.00004 0.00004 0.00008 2.06854 R5 2.52231 0.00070 0.00030 -0.00142 -0.00112 2.52120 R6 2.04231 -0.00001 -0.00001 0.00005 0.00004 2.04236 R7 2.04160 -0.00001 0.00000 0.00003 0.00003 2.04163 R8 2.04234 0.00003 0.00001 0.00017 0.00017 2.04251 R9 2.04154 0.00004 0.00003 -0.00001 0.00003 2.04157 A1 1.99511 0.00002 0.00003 -0.00020 -0.00017 1.99494 A2 2.10113 0.00004 0.00003 0.00013 0.00016 2.10129 A3 2.18694 -0.00006 -0.00007 0.00006 -0.00001 2.18693 A4 1.99532 -0.00004 -0.00004 0.00011 0.00006 1.99538 A5 2.18671 -0.00001 -0.00002 -0.00039 -0.00042 2.18630 A6 2.10115 0.00005 0.00007 0.00026 0.00033 2.10148 A7 2.16080 0.00002 0.00003 -0.00040 -0.00038 2.16042 A8 2.14753 -0.00001 0.00000 0.00006 0.00004 2.14758 A9 1.97484 -0.00001 -0.00003 0.00031 0.00026 1.97511 A10 2.16122 0.00000 -0.00004 0.00041 0.00037 2.16159 A11 2.14810 -0.00004 -0.00009 0.00120 0.00112 2.14922 A12 1.97386 0.00004 0.00013 -0.00162 -0.00150 1.97236 D1 0.04289 0.00006 -0.00394 0.08584 0.08191 0.12480 D2 -3.09550 0.00003 -0.00430 0.09185 0.08755 -3.00795 D3 -3.09748 0.00006 -0.00337 0.09107 0.08771 -3.00977 D4 0.04732 0.00003 -0.00373 0.09708 0.09335 0.14067 D5 -3.13083 -0.00019 -0.00068 0.02412 0.02343 -3.10740 D6 0.00774 -0.00011 -0.00118 0.01322 0.01204 0.01978 D7 0.00946 -0.00020 -0.00128 0.01859 0.01731 0.02676 D8 -3.13515 -0.00011 -0.00178 0.00770 0.00591 -3.12924 D9 -0.00059 0.00000 0.00008 -0.00114 -0.00107 -0.00166 D10 3.13882 0.00005 0.00046 -0.00467 -0.00422 3.13461 D11 -3.13880 -0.00004 -0.00031 0.00521 0.00490 -3.13390 D12 0.00061 0.00002 0.00007 0.00168 0.00175 0.00236 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.159982 0.001800 NO RMS Displacement 0.050329 0.001200 NO Predicted change in Energy=-3.303875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150976 0.726028 0.583166 2 1 0 -0.063458 1.181938 1.574650 3 6 0 -0.052649 -0.739806 0.580913 4 1 0 -0.028757 -1.191666 1.577633 5 6 0 -0.338723 1.488456 -0.496830 6 1 0 -0.462779 1.095247 -1.495857 7 1 0 -0.394592 2.566563 -0.454444 8 6 0 0.015388 -1.505597 -0.509461 9 1 0 0.003396 -1.118683 -1.518614 10 1 0 0.093342 -2.582444 -0.470990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094785 0.000000 3 C 1.469130 2.163500 0.000000 4 H 2.163667 2.373860 1.094624 0.000000 5 C 1.335266 2.112050 2.491690 3.403312 0.000000 6 H 2.134451 3.097578 2.801535 3.855475 1.080768 7 H 2.126864 2.478721 3.481517 4.288060 1.080385 8 C 2.490314 3.401850 1.334159 2.111034 3.014948 9 H 2.800762 3.855595 2.134174 3.097274 2.821039 10 H 3.480938 4.287168 2.126765 2.479119 4.093846 6 7 8 9 10 6 H 0.000000 7 H 1.803874 0.000000 8 C 2.822412 4.093116 0.000000 9 H 2.262592 3.856409 1.080850 0.000000 10 H 3.858113 5.172101 1.080350 1.802277 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 -0.733590 0.577832 -0.026588 2 1 0 -1.181249 1.573858 -0.104618 3 6 0 0.734509 0.577415 0.028433 4 1 0 1.183025 1.572716 0.108492 5 6 0 -1.507773 -0.509138 0.018942 6 1 0 -1.126255 -1.514613 0.126287 7 1 0 -2.585970 -0.467232 -0.035542 8 6 0 1.506906 -0.509282 -0.021318 9 1 0 1.124264 -1.516485 -0.107132 10 1 0 2.585877 -0.469202 0.015705 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7471154 5.8500197 4.5698998 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 70.6939342207 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000025 0.000094 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) = 0.469051795245E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 -0.000113794 -0.000303002 0.000120041 2 1 0.000712910 -0.000035365 -0.000165756 3 6 -0.000224330 0.001131519 0.001079477 4 1 -0.000216738 0.000069621 0.000055350 5 6 -0.000939103 -0.000269238 0.000163047 6 1 0.000790197 0.000072395 -0.000103600 7 1 -0.000170339 -0.000038647 0.000013453 8 6 0.000299880 -0.000664600 -0.001301908 9 1 -0.000052505 0.000090295 0.000010188 10 1 -0.000086179 -0.000052978 0.000129708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301908 RMS 0.000487294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317956 RMS 0.000319724 Search for a local minimum. Step number 12 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 2 3 4 5 6 7 8 9 10 11 12 DE= -8.21D-06 DEPred=-3.30D-06 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 6.2554D-01 5.3550D-01 Trust test= 2.48D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.11029 0.00001 0.01952 0.02160 0.02329 Eigenvalues --- 0.03055 0.03185 0.15359 0.15982 0.15996 Eigenvalues --- 0.16000 0.16003 0.16223 0.20836 0.22039 Eigenvalues --- 0.33385 0.34332 0.34383 0.35908 0.35925 Eigenvalues --- 0.35946 0.36079 0.58311 0.62928 Eigenvalue 2 is 8.06D-06 Eigenvector: D4 D2 D3 D1 D5 1 -0.52648 -0.48708 -0.48557 -0.44617 -0.16306 D7 D6 D10 D8 D11 1 -0.12142 -0.06979 0.04902 -0.02816 -0.02651 Use linear search instead of GDIIS. RFO step: Lambda=-1.10307162D-01 EMin=-1.10289929D-01 I= 1 Eig= -1.10D-01 Dot1= -8.27D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.27D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.33D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09245032 RMS(Int)= 0.04314027 Iteration 2 RMS(Cart)= 0.04296407 RMS(Int)= 0.00579332 Iteration 3 RMS(Cart)= 0.00301997 RMS(Int)= 0.00482882 Iteration 4 RMS(Cart)= 0.00001268 RMS(Int)= 0.00482880 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00482880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06884 -0.00011 0.00000 -0.01457 -0.01457 2.05428 R2 2.77625 -0.00059 0.00000 -0.09121 -0.09121 2.68504 R3 2.52329 -0.00015 0.00000 -0.01302 -0.01302 2.51027 R4 2.06854 0.00002 0.00000 0.00108 0.00108 2.06961 R5 2.52120 0.00132 0.00000 0.10757 0.10757 2.62876 R6 2.04236 -0.00002 0.00000 -0.00354 -0.00354 2.03882 R7 2.04163 -0.00003 0.00000 -0.00262 -0.00262 2.03901 R8 2.04251 0.00002 0.00000 -0.00119 -0.00119 2.04132 R9 2.04157 0.00005 0.00000 0.00536 0.00536 2.04692 A1 1.99494 0.00006 0.00000 0.01237 0.01121 2.00615 A2 2.10129 0.00016 0.00000 0.04181 0.04056 2.14186 A3 2.18693 -0.00022 0.00000 -0.05364 -0.05484 2.13209 A4 1.99538 -0.00004 0.00000 -0.00256 -0.00294 1.99243 A5 2.18630 -0.00013 0.00000 -0.03998 -0.04037 2.14592 A6 2.10148 0.00017 0.00000 0.04294 0.04252 2.14400 A7 2.16042 0.00004 0.00000 0.00984 -0.00564 2.15478 A8 2.14758 -0.00001 0.00000 0.00085 -0.01465 2.13293 A9 1.97511 -0.00002 0.00000 -0.00680 -0.02304 1.95207 A10 2.16159 -0.00004 0.00000 -0.01567 -0.01642 2.14517 A11 2.14922 -0.00011 0.00000 -0.03145 -0.03220 2.11702 A12 1.97236 0.00015 0.00000 0.04743 0.04668 2.01904 D1 0.12480 0.00023 0.00000 0.13606 0.13518 0.25997 D2 -3.00795 0.00014 0.00000 0.08368 0.08357 -2.92439 D3 -3.00977 0.00012 0.00000 0.04572 0.04583 -2.96394 D4 0.14067 0.00004 0.00000 -0.00666 -0.00578 0.13489 D5 -3.10740 -0.00074 0.00000 -0.41959 -0.41797 2.75782 D6 0.01978 -0.00020 0.00000 -0.06317 -0.06564 -0.04586 D7 0.02676 -0.00062 0.00000 -0.32428 -0.32181 -0.29505 D8 -3.12924 -0.00009 0.00000 0.03214 0.03052 -3.09872 D9 -0.00166 0.00000 0.00000 0.02597 0.02634 0.02468 D10 3.13461 0.00012 0.00000 0.10136 0.10168 -3.04689 D11 -3.13390 -0.00008 0.00000 -0.02913 -0.02945 3.11983 D12 0.00236 0.00003 0.00000 0.04626 0.04589 0.04826 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.371139 0.001800 NO RMS Displacement 0.112524 0.001200 NO Predicted change in Energy=-2.044788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176662 0.711698 0.621599 2 1 0 0.008799 1.188318 1.580855 3 6 0 -0.039415 -0.702516 0.618674 4 1 0 -0.019589 -1.152975 1.616743 5 6 0 -0.416717 1.401092 -0.488219 6 1 0 -0.266381 1.003362 -1.479798 7 1 0 -0.482595 2.478065 -0.493334 8 6 0 0.011407 -1.455390 -0.549961 9 1 0 -0.027771 -1.013564 -1.534915 10 1 0 0.029116 -2.538054 -0.521478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087076 0.000000 3 C 1.420862 2.122115 0.000000 4 H 2.119431 2.341740 1.095193 0.000000 5 C 1.328378 2.123065 2.406810 3.333441 0.000000 6 H 2.123438 3.078559 2.713875 3.781436 1.078897 7 H 2.111095 2.491420 3.398392 4.225074 1.078998 8 C 2.470667 3.395523 1.391082 2.187926 2.889046 9 H 2.765728 3.815448 2.175967 3.154750 2.660341 10 H 3.451067 4.278559 2.161907 2.548098 3.964435 6 7 8 9 10 6 H 0.000000 7 H 1.787346 0.000000 8 C 2.643335 3.964758 0.000000 9 H 2.031739 3.671951 1.080222 0.000000 10 H 3.680669 5.042230 1.083184 1.831491 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 -0.735745 0.592384 -0.019609 2 1 0 -1.212071 1.553246 -0.197346 3 6 0 0.684360 0.624609 0.013731 4 1 0 1.107654 1.629730 0.113736 5 6 0 -1.419343 -0.543631 0.062559 6 1 0 -0.980736 -1.515187 -0.103930 7 1 0 -2.496036 -0.572851 -0.001591 8 6 0 1.468361 -0.523905 -0.023263 9 1 0 1.051001 -1.517111 -0.102200 10 1 0 2.544389 -0.474569 0.090824 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3226753 6.3245548 4.7772160 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 71.0868228607 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000490 -0.000445 -0.009610 Ang= 1.10 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) = 0.580019430242E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0044 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 0.004180526 0.020410389 0.003599960 2 1 -0.007733339 0.004853038 0.004487465 3 6 0.002942626 -0.065327005 -0.046981618 4 1 0.001453579 -0.005702103 -0.005152201 5 6 0.019728849 0.021650848 -0.008966196 6 1 -0.012779481 -0.003301326 -0.002615259 7 1 -0.005955818 0.001975889 -0.000319226 8 6 -0.005968396 0.022825861 0.054384268 9 1 0.001408391 -0.001528436 0.002591405 10 1 0.002723063 0.004142845 -0.001028597 ------------------------------------------------------------------- Cartesian Forces: Max 0.065327005 RMS 0.019836925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060836365 RMS 0.014790585 Search for a local minimum. Step number 13 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 2 3 4 5 6 7 8 9 10 11 13 12 ITU= 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96577. Iteration 1 RMS(Cart)= 0.08906807 RMS(Int)= 0.03964455 Iteration 2 RMS(Cart)= 0.03841940 RMS(Int)= 0.00262018 Iteration 3 RMS(Cart)= 0.00243413 RMS(Int)= 0.00015777 Iteration 4 RMS(Cart)= 0.00000619 RMS(Int)= 0.00015770 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00477 0.01407 0.00000 0.01407 2.06835 R2 2.68504 0.04561 0.08809 0.00000 0.08809 2.77313 R3 2.51027 0.02031 0.01257 0.00000 0.01257 2.52284 R4 2.06961 -0.00232 -0.00104 0.00000 -0.00104 2.06858 R5 2.62876 -0.06084 -0.10389 0.00000 -0.10389 2.52488 R6 2.03882 0.00184 0.00342 0.00000 0.00342 2.04223 R7 2.03901 0.00234 0.00253 0.00000 0.00253 2.04154 R8 2.04132 -0.00304 0.00115 0.00000 0.00115 2.04247 R9 2.04692 -0.00412 -0.00517 0.00000 -0.00517 2.04175 A1 2.00615 -0.00331 -0.01082 0.00000 -0.01078 1.99537 A2 2.14186 -0.01036 -0.03917 0.00000 -0.03913 2.10272 A3 2.13209 0.01401 0.05296 0.00000 0.05300 2.18509 A4 1.99243 0.00275 0.00284 0.00000 0.00286 1.99529 A5 2.14592 0.00992 0.03899 0.00000 0.03900 2.18493 A6 2.14400 -0.01261 -0.04106 0.00000 -0.04105 2.10295 A7 2.15478 0.00344 0.00545 0.00000 0.00597 2.16075 A8 2.13293 0.00183 0.01414 0.00000 0.01466 2.14760 A9 1.95207 -0.00092 0.02225 0.00000 0.02277 1.97484 A10 2.14517 -0.00005 0.01586 0.00000 0.01588 2.16106 A11 2.11702 0.00116 0.03110 0.00000 0.03112 2.14814 A12 2.01904 -0.00091 -0.04508 0.00000 -0.04506 1.97398 D1 0.25997 -0.00266 -0.13055 0.00000 -0.13052 0.12945 D2 -2.92439 -0.00133 -0.08071 0.00000 -0.08070 -3.00509 D3 -2.96394 0.00130 -0.04426 0.00000 -0.04427 -3.00820 D4 0.13489 0.00262 0.00558 0.00000 0.00555 0.14044 D5 2.75782 0.01367 0.40366 0.00000 0.40367 -3.12169 D6 -0.04586 -0.00265 0.06339 0.00000 0.06341 0.01755 D7 -0.29505 0.00895 0.31079 0.00000 0.31078 0.01573 D8 -3.09872 -0.00737 -0.02947 0.00000 -0.02949 -3.12821 D9 0.02468 0.00018 -0.02543 0.00000 -0.02545 -0.00077 D10 -3.04689 -0.00337 -0.09820 0.00000 -0.09822 3.13808 D11 3.11983 0.00205 0.02845 0.00000 0.02846 -3.13490 D12 0.04826 -0.00150 -0.04432 0.00000 -0.04431 0.00394 Item Value Threshold Converged? Maximum Force 0.060836 0.000450 NO RMS Force 0.014791 0.000300 NO Maximum Displacement 0.353835 0.001800 NO RMS Displacement 0.108623 0.001200 NO Predicted change in Energy=-5.299075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151921 0.725536 0.584736 2 1 0 -0.061552 1.181842 1.575491 3 6 0 -0.053542 -0.738638 0.582301 4 1 0 -0.031243 -1.190653 1.579011 5 6 0 -0.339675 1.485942 -0.496391 6 1 0 -0.453622 1.091845 -1.496204 7 1 0 -0.394998 2.564105 -0.455981 8 6 0 0.014435 -1.503921 -0.510816 9 1 0 0.002910 -1.114927 -1.519151 10 1 0 0.089399 -2.581095 -0.472830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094522 0.000000 3 C 1.467478 2.162113 0.000000 4 H 2.162157 2.372691 1.094643 0.000000 5 C 1.335030 2.112470 2.488817 3.400968 0.000000 6 H 2.134366 3.097923 2.798378 3.852940 1.080704 7 H 2.126621 2.479661 3.478899 4.286224 1.080338 8 C 2.489656 3.401731 1.336108 2.113669 3.010795 9 H 2.799574 3.854362 2.135622 3.099275 2.815656 10 H 3.480013 4.286968 2.127999 2.481518 4.089676 6 7 8 9 10 6 H 0.000000 7 H 1.803621 0.000000 8 C 2.815683 4.088946 0.000000 9 H 2.253617 3.850186 1.080828 0.000000 10 H 3.851318 5.167979 1.080447 1.803307 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 -0.733605 0.578473 -0.026349 2 1 0 -1.182129 1.573537 -0.107912 3 6 0 0.732868 0.579017 0.027933 4 1 0 1.180657 1.574613 0.108662 5 6 0 -1.504948 -0.510172 0.020447 6 1 0 -1.120707 -1.515495 0.118452 7 1 0 -2.583185 -0.471054 -0.034359 8 6 0 1.505556 -0.509883 -0.021386 9 1 0 1.121612 -1.516591 -0.106919 10 1 0 2.584526 -0.469623 0.018210 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6944161 5.8652411 4.5765260 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 70.7060105008 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000017 -0.000294 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000462 0.000430 0.009316 Ang= -1.07 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) = 0.468910963091E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 0.000054983 0.000334106 0.000180817 2 1 0.000409163 0.000121790 -0.000040326 3 6 -0.000115774 -0.001254079 -0.000838165 4 1 -0.000162038 -0.000126307 -0.000145125 5 6 -0.000171374 0.000325571 -0.000187023 6 1 0.000305071 0.000026254 -0.000073048 7 1 -0.000356971 0.000005734 0.000030587 8 6 0.000036541 0.000426827 0.000864095 9 1 -0.000003713 0.000036509 0.000117491 10 1 0.000004112 0.000103595 0.000090697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254079 RMS 0.000367209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200115 RMS 0.000295507 Search for a local minimum. Step number 14 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 2 3 4 5 6 7 8 9 10 11 13 12 14 ITU= 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00116 0.00018 0.01838 0.02106 0.02216 Eigenvalues --- 0.02588 0.03122 0.15592 0.15974 0.16000 Eigenvalues --- 0.16001 0.16036 0.16560 0.22005 0.22196 Eigenvalues --- 0.34239 0.34349 0.35899 0.35910 0.35942 Eigenvalues --- 0.36071 0.37663 0.53076 0.60219 RFO step: Lambda=-1.19935431D-03 EMin=-1.15703799D-03 I= 1 Eig= -1.16D-03 Dot1= -1.34D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.34D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.13D-04. Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.11719071 RMS(Int)= 0.02992103 Iteration 2 RMS(Cart)= 0.04592609 RMS(Int)= 0.00161916 Iteration 3 RMS(Cart)= 0.00156615 RMS(Int)= 0.00131772 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00131772 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06835 0.00005 0.00000 -0.00343 -0.00343 2.06492 R2 2.77313 0.00080 0.00001 -0.01640 -0.01639 2.75674 R3 2.52284 0.00042 0.00000 -0.00356 -0.00356 2.51928 R4 2.06858 -0.00008 0.00000 0.00125 0.00125 2.06983 R5 2.52488 -0.00120 -0.00001 0.03144 0.03143 2.55631 R6 2.04223 0.00003 0.00000 -0.00090 -0.00090 2.04134 R7 2.04154 0.00003 0.00000 -0.00088 -0.00088 2.04067 R8 2.04247 -0.00010 0.00000 0.00104 0.00104 2.04351 R9 2.04175 -0.00010 0.00000 0.00243 0.00243 2.04418 A1 1.99537 -0.00002 0.00000 0.00364 0.00180 1.99717 A2 2.10272 -0.00019 0.00000 0.00944 0.00757 2.11029 A3 2.18509 0.00021 0.00000 -0.01346 -0.01529 2.16980 A4 1.99529 0.00008 0.00000 -0.00290 -0.00313 1.99216 A5 2.18493 0.00017 0.00000 -0.00952 -0.00976 2.17517 A6 2.10295 -0.00026 0.00000 0.01217 0.01193 2.11488 A7 2.16075 0.00002 0.00000 0.00072 -0.00318 2.15757 A8 2.14760 0.00001 0.00000 -0.00004 -0.00394 2.14365 A9 1.97484 -0.00003 0.00000 -0.00100 -0.00495 1.96989 A10 2.16106 -0.00004 0.00000 -0.00278 -0.00314 2.15792 A11 2.14814 -0.00008 0.00000 -0.00656 -0.00692 2.14122 A12 1.97398 0.00012 0.00000 0.00923 0.00886 1.98285 D1 0.12945 0.00012 -0.00001 0.19079 0.19104 0.32049 D2 -3.00509 0.00010 -0.00001 0.23106 0.23112 -2.77397 D3 -3.00820 0.00016 0.00000 0.30345 0.30337 -2.70483 D4 0.14044 0.00013 0.00000 0.34371 0.34346 0.48390 D5 -3.12169 -0.00025 0.00003 0.10903 0.10886 -3.01283 D6 0.01755 -0.00029 0.00000 -0.06741 -0.06708 -0.04953 D7 0.01573 -0.00028 0.00002 -0.01009 -0.01040 0.00533 D8 -3.12821 -0.00032 0.00000 -0.18654 -0.18634 2.96864 D9 -0.00077 0.00002 0.00000 -0.01743 -0.01752 -0.01829 D10 3.13808 0.00000 -0.00001 -0.07058 -0.07066 3.06741 D11 -3.13490 -0.00001 0.00000 0.02522 0.02530 -3.10960 D12 0.00394 -0.00003 0.00000 -0.02794 -0.02785 -0.02390 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.442631 0.001800 NO RMS Displacement 0.156275 0.001200 NO Predicted change in Energy=-3.471955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052260 0.728501 0.562862 2 1 0 0.150774 1.178123 1.537863 3 6 0 -0.112438 -0.729036 0.571386 4 1 0 -0.264245 -1.165336 1.564507 5 6 0 -0.349357 1.486898 -0.492525 6 1 0 -0.669001 1.088474 -1.444355 7 1 0 -0.448088 2.560577 -0.432568 8 6 0 0.056105 -1.511731 -0.518975 9 1 0 0.237140 -1.124390 -1.512240 10 1 0 0.071561 -2.592044 -0.465789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092707 0.000000 3 C 1.458803 2.154208 0.000000 4 H 2.152869 2.380074 1.095305 0.000000 5 C 1.333145 2.113752 2.469494 3.357524 0.000000 6 H 2.130463 3.094138 2.770616 3.781102 1.080229 7 H 2.122278 2.480406 3.455739 4.231375 1.079874 8 C 2.490131 3.387456 1.352740 2.136237 3.026033 9 H 2.796963 3.822584 2.149419 3.117600 2.864022 10 H 3.478430 4.270253 2.140184 2.504070 4.100690 6 7 8 9 10 6 H 0.000000 7 H 1.799890 0.000000 8 C 2.853624 4.104311 0.000000 9 H 2.392167 3.900539 1.081379 0.000000 10 H 3.879721 5.178865 1.081733 1.810106 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 -0.730709 0.562750 -0.111837 2 1 0 -1.168223 1.545689 -0.302681 3 6 0 0.713008 0.575225 0.097047 4 1 0 1.120571 1.559912 0.349983 5 6 0 -1.503554 -0.512202 0.044568 6 1 0 -1.129063 -1.479146 0.347341 7 1 0 -2.582309 -0.463701 0.036615 8 6 0 1.520850 -0.499263 -0.053856 9 1 0 1.164958 -1.482119 -0.330834 10 1 0 2.596495 -0.439692 0.044045 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7440064 5.8107855 4.6031191 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 70.6703874529 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000378 0.000753 -0.003473 Ang= 0.41 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) = 0.485012131873E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.007357294 0.003143658 0.002114331 2 1 0.003904524 0.000964620 0.000077060 3 6 0.008872703 -0.018918860 -0.017154390 4 1 -0.000783851 -0.001184340 -0.002051524 5 6 -0.011097015 0.002561150 0.000971487 6 1 0.003938968 -0.000119556 -0.001852793 7 1 0.005410443 0.001168436 -0.001749374 8 6 0.000272879 0.010837218 0.018563837 9 1 -0.000896386 -0.000055192 0.001429908 10 1 -0.002264972 0.001602868 -0.000348542 ------------------------------------------------------------------- Cartesian Forces: Max 0.018918860 RMS 0.007018849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023360581 RMS 0.004812826 Search for a local minimum. Step number 15 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 2 3 4 5 6 7 8 9 10 11 13 12 15 14 ITU= 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95993. Iteration 1 RMS(Cart)= 0.11709218 RMS(Int)= 0.02575042 Iteration 2 RMS(Cart)= 0.03680253 RMS(Int)= 0.00071629 Iteration 3 RMS(Cart)= 0.00132959 RMS(Int)= 0.00005057 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00005056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06492 0.00119 0.00329 0.00000 0.00329 2.06821 R2 2.75674 0.00750 0.01574 0.00000 0.01574 2.77247 R3 2.51928 0.00453 0.00342 0.00000 0.00342 2.52270 R4 2.06983 -0.00128 -0.00120 0.00000 -0.00120 2.06863 R5 2.55631 -0.02336 -0.03017 0.00000 -0.03017 2.52614 R6 2.04134 0.00051 0.00086 0.00000 0.00086 2.04220 R7 2.04067 0.00057 0.00084 0.00000 0.00084 2.04151 R8 2.04351 -0.00148 -0.00100 0.00000 -0.00100 2.04251 R9 2.04418 -0.00165 -0.00233 0.00000 -0.00233 2.04185 A1 1.99717 -0.00022 -0.00173 0.00000 -0.00166 1.99551 A2 2.11029 -0.00131 -0.00727 0.00000 -0.00720 2.10310 A3 2.16980 0.00192 0.01468 0.00000 0.01475 2.18455 A4 1.99216 0.00169 0.00300 0.00000 0.00301 1.99517 A5 2.17517 0.00058 0.00937 0.00000 0.00937 2.18455 A6 2.11488 -0.00222 -0.01145 0.00000 -0.01144 2.10343 A7 2.15757 0.00035 0.00305 0.00000 0.00320 2.16077 A8 2.14365 0.00107 0.00378 0.00000 0.00393 2.14759 A9 1.96989 -0.00024 0.00475 0.00000 0.00490 1.97479 A10 2.15792 -0.00061 0.00301 0.00000 0.00302 2.16094 A11 2.14122 0.00031 0.00664 0.00000 0.00666 2.14788 A12 1.98285 0.00040 -0.00851 0.00000 -0.00849 1.97435 D1 0.32049 0.00280 -0.18338 0.00000 -0.18339 0.13710 D2 -2.77397 0.00153 -0.22186 0.00000 -0.22186 -2.99583 D3 -2.70483 -0.00089 -0.29122 0.00000 -0.29122 -2.99605 D4 0.48390 -0.00216 -0.32969 0.00000 -0.32969 0.15421 D5 -3.01283 -0.00569 -0.10450 0.00000 -0.10450 -3.11734 D6 -0.04953 0.00294 0.06439 0.00000 0.06438 0.01486 D7 0.00533 -0.00168 0.00998 0.00000 0.00999 0.01532 D8 2.96864 0.00694 0.17887 0.00000 0.17888 -3.13567 D9 -0.01829 0.00020 0.01682 0.00000 0.01682 -0.00147 D10 3.06741 0.00267 0.06783 0.00000 0.06784 3.13525 D11 -3.10960 -0.00127 -0.02428 0.00000 -0.02429 -3.13389 D12 -0.02390 0.00120 0.02673 0.00000 0.02673 0.00282 Item Value Threshold Converged? Maximum Force 0.023361 0.000450 NO RMS Force 0.004813 0.000300 NO Maximum Displacement 0.424928 0.001800 NO RMS Displacement 0.150105 0.001200 NO Predicted change in Energy=-4.349796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147925 0.725776 0.584466 2 1 0 -0.052985 1.182203 1.574657 3 6 0 -0.055648 -0.738448 0.582355 4 1 0 -0.040124 -1.190535 1.579189 5 6 0 -0.340351 1.485586 -0.496166 6 1 0 -0.462726 1.090793 -1.494686 7 1 0 -0.397679 2.563626 -0.455760 8 6 0 0.016279 -1.503764 -0.511301 9 1 0 0.012278 -1.114069 -1.519448 10 1 0 0.089073 -2.581132 -0.473140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094449 0.000000 3 C 1.467130 2.161845 0.000000 4 H 2.161791 2.372777 1.094670 0.000000 5 C 1.334955 2.112564 2.488089 3.399832 0.000000 6 H 2.134294 3.097921 2.797487 3.851202 1.080685 7 H 2.126532 2.479866 3.478270 4.285159 1.080319 8 C 2.489682 3.401535 1.336774 2.114578 3.010586 9 H 2.799490 3.853649 2.136183 3.100022 2.815965 10 H 3.479991 4.286764 2.128496 2.482439 4.089392 6 7 8 9 10 6 H 0.000000 7 H 1.803562 0.000000 8 C 2.815709 4.088778 0.000000 9 H 2.255584 3.850316 1.080850 0.000000 10 H 3.851113 5.167761 1.080498 1.803588 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 -0.733606 0.578275 -0.029763 2 1 0 -1.182053 1.572924 -0.115717 3 6 0 0.732277 0.579206 0.030700 4 1 0 1.179143 1.574654 0.118423 5 6 0 -1.504535 -0.510370 0.021467 6 1 0 -1.120202 -1.514792 0.127787 7 1 0 -2.582865 -0.471667 -0.031399 8 6 0 1.505726 -0.509777 -0.022758 9 1 0 1.122160 -1.515961 -0.116074 10 1 0 2.584649 -0.469164 0.019105 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6867906 5.8659331 4.5777107 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 70.7058775318 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000005 -0.000114 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000371 -0.000758 0.003360 Ang= -0.40 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) = 0.468884539196E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 -0.000267683 0.000408025 0.000225490 2 1 0.000545291 0.000164987 -0.000031360 3 6 0.000201205 -0.001927367 -0.001517571 4 1 -0.000193523 -0.000178305 -0.000224302 5 6 -0.000623074 0.000428473 -0.000194702 6 1 0.000457892 0.000028967 -0.000109886 7 1 -0.000117020 0.000037200 -0.000005354 8 6 0.000116114 0.000852647 0.001595273 9 1 -0.000026831 0.000025358 0.000174529 10 1 -0.000092371 0.000160014 0.000087884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927367 RMS 0.000605497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114272 RMS 0.000455538 Search for a local minimum. Step number 16 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 2 3 4 5 6 7 8 9 10 11 13 12 15 14 16 ITU= 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00728 0.00003 0.01931 0.02143 0.02305 Eigenvalues --- 0.02463 0.03096 0.14674 0.15987 0.15996 Eigenvalues --- 0.16001 0.16029 0.16517 0.19949 0.22027 Eigenvalues --- 0.29434 0.34329 0.34378 0.35908 0.35925 Eigenvalues --- 0.35952 0.36152 0.50667 0.58455 RFO step: Lambda=-7.28254620D-03 EMin=-7.28017691D-03 I= 1 Eig= -7.28D-03 Dot1= 7.86D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.86D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.93D-05. Quartic linear search produced a step of -0.01342. Iteration 1 RMS(Cart)= 0.09660288 RMS(Int)= 0.03372731 Iteration 2 RMS(Cart)= 0.03294875 RMS(Int)= 0.00738893 Iteration 3 RMS(Cart)= 0.00171461 RMS(Int)= 0.00714728 Iteration 4 RMS(Cart)= 0.00000889 RMS(Int)= 0.00714727 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00714727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06821 0.00009 0.00000 0.01240 0.01240 2.08061 R2 2.77247 0.00107 0.00001 0.09603 0.09604 2.86852 R3 2.52270 0.00057 0.00000 0.01392 0.01392 2.53662 R4 2.06863 -0.00013 0.00000 -0.00565 -0.00565 2.06298 R5 2.52614 -0.00211 -0.00002 -0.12250 -0.12252 2.40362 R6 2.04220 0.00004 0.00000 0.00313 0.00313 2.04533 R7 2.04151 0.00004 0.00000 0.00144 0.00144 2.04295 R8 2.04251 -0.00015 0.00000 -0.00290 -0.00290 2.03961 R9 2.04185 -0.00016 0.00000 -0.01025 -0.01025 2.03159 A1 1.99551 -0.00004 0.00000 -0.00725 -0.00787 1.98764 A2 2.10310 -0.00025 -0.00001 -0.04791 -0.04848 2.05462 A3 2.18455 0.00029 0.00001 0.05469 0.05410 2.23865 A4 1.99517 0.00015 0.00000 0.01577 0.01550 2.01067 A5 2.18455 0.00021 0.00001 0.04132 0.04108 2.22562 A6 2.10343 -0.00036 -0.00001 -0.05741 -0.05765 2.04579 A7 2.16077 0.00001 0.00000 -0.00938 -0.03192 2.12885 A8 2.14759 0.00002 0.00000 -0.00239 -0.02496 2.12263 A9 1.97479 -0.00003 0.00000 0.00871 -0.01572 1.95907 A10 2.16094 -0.00006 0.00000 0.01238 0.01120 2.17214 A11 2.14788 -0.00007 0.00000 0.02358 0.02240 2.17028 A12 1.97435 0.00012 0.00000 -0.03632 -0.03751 1.93684 D1 0.13710 0.00024 -0.00010 -0.17466 -0.17557 -0.03847 D2 -2.99583 0.00016 -0.00012 -0.13175 -0.13184 -3.12767 D3 -2.99605 0.00012 -0.00016 -0.10885 -0.10905 -3.10509 D4 0.15421 0.00005 -0.00018 -0.06594 -0.06532 0.08890 D5 -3.11734 -0.00046 -0.00006 0.36713 0.36269 -2.75465 D6 0.01486 -0.00016 0.00004 -0.06289 -0.05926 -0.04441 D7 0.01532 -0.00034 0.00001 0.29776 0.29418 0.30950 D8 -3.13567 -0.00004 0.00010 -0.13226 -0.12778 3.01974 D9 -0.00147 0.00002 0.00001 0.00635 0.00674 0.00527 D10 3.13525 0.00011 0.00004 -0.09263 -0.09213 3.04312 D11 -3.13389 -0.00006 -0.00001 0.05136 0.05088 -3.08301 D12 0.00282 0.00003 0.00002 -0.04762 -0.04798 -0.04516 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.232357 0.001800 NO RMS Displacement 0.103871 0.001200 NO Predicted change in Energy=-1.349040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123700 0.739014 0.534244 2 1 0 -0.150066 1.187231 1.539545 3 6 0 -0.058134 -0.777516 0.539026 4 1 0 -0.007070 -1.237492 1.527753 5 6 0 -0.231049 1.563135 -0.519855 6 1 0 -0.562682 1.213751 -1.489089 7 1 0 -0.380543 2.626522 -0.394974 8 6 0 -0.003514 -1.553693 -0.467154 9 1 0 0.008273 -1.222114 -1.494207 10 1 0 0.128676 -2.618803 -0.405124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101010 0.000000 3 C 1.517954 2.206744 0.000000 4 H 2.215229 2.428964 1.091681 0.000000 5 C 1.342321 2.094991 2.574835 3.476547 0.000000 6 H 2.124137 3.056727 2.886687 3.926657 1.082342 7 H 2.119458 2.422197 3.544542 4.332086 1.081081 8 C 2.504745 3.400144 1.271940 2.019814 3.125566 9 H 2.824545 3.877327 2.082334 3.022038 2.960448 10 H 3.495860 4.283144 2.077656 2.379592 4.198949 6 7 8 9 10 6 H 0.000000 7 H 1.796159 0.000000 8 C 3.002626 4.197804 0.000000 9 H 2.501891 4.021380 1.079315 0.000000 10 H 4.042453 5.269994 1.075073 1.775200 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 -0.734365 0.556631 -0.027694 2 1 0 -1.164331 1.569545 0.009136 3 6 0 0.782174 0.530170 0.032267 4 1 0 1.263224 1.509564 0.066094 5 6 0 -1.584145 -0.482397 -0.038597 6 1 0 -1.281827 -1.473373 0.274511 7 1 0 -2.653771 -0.340491 0.028472 8 6 0 1.541240 -0.489737 -0.005698 9 1 0 1.192642 -1.507441 -0.093320 10 1 0 2.614637 -0.445801 -0.046563 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5065090 5.4568307 4.4016558 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 70.4614993950 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000458 0.000419 0.008517 Ang= -0.98 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) = 0.614767747055E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0047 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 -0.002521105 -0.016968842 0.000004001 2 1 0.007629635 -0.004926102 -0.001546542 3 6 -0.002058284 0.083510032 0.072985751 4 1 -0.001917127 0.006741889 0.009158914 5 6 -0.028917300 -0.015784631 0.011527585 6 1 0.014255208 0.000328332 -0.004457283 7 1 0.008585149 0.001177747 -0.001719043 8 6 0.009953113 -0.048094759 -0.080666008 9 1 -0.002317270 0.000944871 -0.005425035 10 1 -0.002692020 -0.006928539 0.000137659 ------------------------------------------------------------------- Cartesian Forces: Max 0.083510032 RMS 0.027896765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101206820 RMS 0.019779379 Search for a local minimum. Step number 17 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 2 3 4 5 6 7 8 9 10 11 13 12 15 14 17 16 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99712. Iteration 1 RMS(Cart)= 0.09318867 RMS(Int)= 0.03206343 Iteration 2 RMS(Cart)= 0.03143531 RMS(Int)= 0.00167261 Iteration 3 RMS(Cart)= 0.00158748 RMS(Int)= 0.00002026 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002013 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08061 -0.00360 -0.01236 0.00000 -0.01236 2.06824 R2 2.86852 -0.03611 -0.09577 0.00000 -0.09577 2.77275 R3 2.53662 -0.01248 -0.01388 0.00000 -0.01388 2.52274 R4 2.06298 0.00536 0.00563 0.00000 0.00563 2.06861 R5 2.40362 0.10121 0.12217 0.00000 0.12217 2.52578 R6 2.04533 -0.00048 -0.00312 0.00000 -0.00312 2.04221 R7 2.04295 -0.00023 -0.00143 0.00000 -0.00143 2.04151 R8 2.03961 0.00543 0.00289 0.00000 0.00289 2.04250 R9 2.03159 0.00654 0.01022 0.00000 0.01022 2.04182 A1 1.98764 0.00103 0.00785 0.00000 0.00785 1.99549 A2 2.05462 0.01034 0.04834 0.00000 0.04834 2.10296 A3 2.23865 -0.01116 -0.05395 0.00000 -0.05395 2.18471 A4 2.01067 -0.00637 -0.01545 0.00000 -0.01545 1.99522 A5 2.22562 -0.00794 -0.04096 0.00000 -0.04096 2.18467 A6 2.04579 0.01437 0.05748 0.00000 0.05748 2.10327 A7 2.12885 0.00580 0.03183 0.00000 0.03190 2.16075 A8 2.12263 0.00262 0.02488 0.00000 0.02495 2.14758 A9 1.95907 -0.00108 0.01567 0.00000 0.01574 1.97481 A10 2.17214 0.00077 -0.01117 0.00000 -0.01116 2.16098 A11 2.17028 0.00019 -0.02233 0.00000 -0.02233 2.14795 A12 1.93684 -0.00058 0.03740 0.00000 0.03741 1.97425 D1 -0.03847 0.00318 0.17507 0.00000 0.17507 0.13659 D2 -3.12767 0.00118 0.13146 0.00000 0.13146 -2.99621 D3 -3.10509 -0.00079 0.10873 0.00000 0.10873 -2.99636 D4 0.08890 -0.00279 0.06513 0.00000 0.06513 0.15402 D5 -2.75465 -0.01466 -0.36164 0.00000 -0.36164 -3.11629 D6 -0.04441 0.00584 0.05909 0.00000 0.05909 0.01469 D7 0.30950 -0.01095 -0.29333 0.00000 -0.29333 0.01617 D8 3.01974 0.00956 0.12741 0.00000 0.12741 -3.13604 D9 0.00527 -0.00131 -0.00672 0.00000 -0.00672 -0.00145 D10 3.04312 0.00371 0.09186 0.00000 0.09186 3.13498 D11 -3.08301 -0.00279 -0.05074 0.00000 -0.05073 -3.13374 D12 -0.04516 0.00223 0.04785 0.00000 0.04785 0.00269 Item Value Threshold Converged? Maximum Force 0.101207 0.000450 NO RMS Force 0.019779 0.000300 NO Maximum Displacement 0.231459 0.001800 NO RMS Displacement 0.103573 0.001200 NO Predicted change in Energy=-3.299625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147961 0.725848 0.584293 2 1 0 -0.053925 1.182229 1.574613 3 6 0 -0.056652 -0.738583 0.582337 4 1 0 -0.042149 -1.190661 1.579181 5 6 0 -0.338755 1.485927 -0.496465 6 1 0 -0.461127 1.091268 -1.495045 7 1 0 -0.395710 2.563984 -0.455944 8 6 0 0.015684 -1.504028 -0.510973 9 1 0 0.012825 -1.114540 -1.519198 10 1 0 0.087963 -2.581409 -0.472634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094468 0.000000 3 C 1.467276 2.161975 0.000000 4 H 2.161945 2.372923 1.094661 0.000000 5 C 1.334976 2.112517 2.488341 3.400059 0.000000 6 H 2.134303 3.097884 2.797762 3.851442 1.080690 7 H 2.126550 2.479764 3.478497 4.285335 1.080321 8 C 2.489726 3.401543 1.336587 2.114306 3.010925 9 H 2.799564 3.853735 2.136030 3.099802 2.816384 10 H 3.480044 4.286761 2.128353 2.482147 4.089728 6 7 8 9 10 6 H 0.000000 7 H 1.803580 0.000000 8 C 2.816258 4.089132 0.000000 9 H 2.256281 3.850838 1.080846 0.000000 10 H 3.851672 5.168103 1.080483 1.803509 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 -0.733600 0.578228 -0.029752 2 1 0 -1.181983 1.572956 -0.115356 3 6 0 0.732430 0.579061 0.030705 4 1 0 1.179411 1.574462 0.118271 5 6 0 -1.504777 -0.510276 0.021293 6 1 0 -1.120677 -1.514730 0.128204 7 1 0 -2.583116 -0.471298 -0.031238 8 6 0 1.505826 -0.509733 -0.022709 9 1 0 1.122350 -1.515948 -0.116006 10 1 0 2.584743 -0.469119 0.018907 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6915784 5.8646703 4.5771625 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 70.7050059794 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000029 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000455 -0.000418 -0.008488 Ang= 0.98 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) = 0.468883377942E-01 A.U. after 7 cycles NFock= 6 Conv=0.57D-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 -0.000273860 0.000351868 0.000218348 2 1 0.000565243 0.000149566 -0.000038573 3 6 0.000191560 -0.001705647 -0.001335950 4 1 -0.000199283 -0.000158035 -0.000200738 5 6 -0.000701645 0.000375069 -0.000162459 6 1 0.000498843 0.000032465 -0.000112292 7 1 -0.000091481 0.000035071 -0.000008458 8 6 0.000144774 0.000749641 0.001392298 9 1 -0.000033559 0.000028675 0.000160169 10 1 -0.000100592 0.000141328 0.000087656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705647 RMS 0.000546012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867690 RMS 0.000409345 Search for a local minimum. Step number 18 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 2 3 4 5 6 7 8 9 10 11 13 12 15 14 17 16 18 ITU= 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00980 0.00024 0.01965 0.02143 0.02336 Eigenvalues --- 0.03083 0.04558 0.15689 0.15943 0.15990 Eigenvalues --- 0.16001 0.16021 0.16183 0.22022 0.22104 Eigenvalues --- 0.34215 0.34316 0.35883 0.35904 0.35920 Eigenvalues --- 0.36012 0.37295 0.56858 0.62680 RFO step: Lambda=-9.86246801D-03 EMin=-9.79972518D-03 I= 1 Eig= -9.80D-03 Dot1= -4.72D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.72D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.63D-04. Quartic linear search produced a step of -0.00125. Iteration 1 RMS(Cart)= 0.09725474 RMS(Int)= 0.02152443 Iteration 2 RMS(Cart)= 0.02170978 RMS(Int)= 0.00052570 Iteration 3 RMS(Cart)= 0.00048672 RMS(Int)= 0.00025974 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00025974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00008 0.00000 -0.00474 -0.00474 2.06350 R2 2.77275 0.00094 0.00000 0.01711 0.01711 2.78986 R3 2.52274 0.00052 0.00000 0.00763 0.00763 2.53037 R4 2.06861 -0.00012 0.00000 -0.01151 -0.01151 2.05710 R5 2.52578 -0.00187 0.00000 -0.03699 -0.03699 2.48879 R6 2.04221 0.00004 0.00000 -0.00048 -0.00048 2.04172 R7 2.04151 0.00004 0.00000 -0.00145 -0.00145 2.04006 R8 2.04250 -0.00014 0.00000 -0.01134 -0.01134 2.03116 R9 2.04182 -0.00014 0.00000 -0.01156 -0.01156 2.03026 A1 1.99549 -0.00004 0.00000 0.01288 0.01224 2.00773 A2 2.10296 -0.00022 0.00000 -0.00887 -0.00948 2.09348 A3 2.18471 0.00026 0.00000 -0.00352 -0.00415 2.18055 A4 1.99522 0.00013 0.00000 0.03359 0.03343 2.02864 A5 2.18467 0.00019 0.00000 -0.00342 -0.00358 2.18108 A6 2.10327 -0.00031 0.00000 -0.02992 -0.03007 2.07320 A7 2.16075 0.00002 0.00000 0.00280 0.00280 2.16354 A8 2.14758 0.00002 0.00000 -0.00135 -0.00135 2.14623 A9 1.97481 -0.00003 0.00000 -0.00141 -0.00142 1.97340 A10 2.16098 -0.00005 0.00000 -0.01352 -0.01366 2.14732 A11 2.14795 -0.00007 0.00000 -0.02494 -0.02509 2.12286 A12 1.97425 0.00012 0.00000 0.03833 0.03819 2.01243 D1 0.13659 0.00024 0.00000 0.17411 0.17457 0.31117 D2 -2.99621 0.00016 0.00000 0.14121 0.14111 -2.85510 D3 -2.99636 0.00012 0.00000 0.10822 0.10832 -2.88804 D4 0.15402 0.00004 0.00000 0.07532 0.07486 0.22888 D5 -3.11629 -0.00050 0.00000 -0.29061 -0.29042 2.87648 D6 0.01469 -0.00014 0.00000 -0.28645 -0.28626 -0.27158 D7 0.01617 -0.00037 0.00000 -0.22084 -0.22104 -0.20487 D8 -3.13604 -0.00001 0.00000 -0.21669 -0.21688 2.93027 D9 -0.00145 0.00002 0.00000 0.10662 0.10634 0.10489 D10 3.13498 0.00012 0.00000 0.07373 0.07346 -3.07475 D11 -3.13374 -0.00007 0.00000 0.07151 0.07178 -3.06196 D12 0.00269 0.00003 0.00000 0.03863 0.03890 0.04159 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.365709 0.001800 NO RMS Displacement 0.107602 0.001200 NO Predicted change in Energy=-2.238653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122319 0.727574 0.579322 2 1 0 0.104134 1.198571 1.538101 3 6 0 -0.061859 -0.747518 0.578166 4 1 0 -0.100973 -1.231458 1.552463 5 6 0 -0.364336 1.485953 -0.497360 6 1 0 -0.361613 1.112927 -1.511353 7 1 0 -0.589235 2.539980 -0.435018 8 6 0 0.007488 -1.499245 -0.501008 9 1 0 0.120759 -1.094894 -1.490429 10 1 0 -0.011853 -2.571854 -0.442719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091959 0.000000 3 C 1.476332 2.176302 0.000000 4 H 2.187526 2.438712 1.088570 0.000000 5 C 1.339013 2.108353 2.497327 3.414009 0.000000 6 H 2.139318 3.086004 2.813751 3.866658 1.080434 7 H 2.128782 2.484620 3.480275 4.290948 1.079555 8 C 2.478445 3.383122 1.317011 2.073697 3.008268 9 H 2.768456 3.798980 2.105494 3.054016 2.807539 10 H 3.455864 4.260657 2.091149 2.405276 4.073454 6 7 8 9 10 6 H 0.000000 7 H 1.801885 0.000000 8 C 2.824974 4.083599 0.000000 9 H 2.259999 3.851012 1.074842 0.000000 10 H 3.852521 5.144344 1.074365 1.815680 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 -0.727354 0.582237 -0.052555 2 1 0 -1.167280 1.559054 -0.263903 3 6 0 0.746024 0.567365 0.039592 4 1 0 1.228394 1.531346 0.191389 5 6 0 -1.512383 -0.498580 0.039740 6 1 0 -1.146408 -1.514706 0.009935 7 1 0 -2.583715 -0.438161 0.158220 8 6 0 1.495222 -0.514065 -0.021475 9 1 0 1.099625 -1.489356 -0.239642 10 1 0 2.560326 -0.469913 0.112189 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9452113 5.8524321 4.5974969 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 70.7995660174 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000438 -0.000129 0.004450 Ang= -0.51 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) = 0.503942001686E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0038 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 0.006248981 -0.001685444 -0.003660876 2 1 -0.006718889 -0.001053562 0.002911061 3 6 -0.000744583 0.020097152 0.017489031 4 1 -0.001510284 0.003058006 0.005827882 5 6 0.000210755 -0.003066399 0.003283627 6 1 -0.005642957 -0.001465333 0.000582450 7 1 0.004985372 0.001352836 -0.000189003 8 6 0.004209330 -0.011202303 -0.017640576 9 1 -0.001865579 -0.001309816 -0.005159124 10 1 0.000827854 -0.004725138 -0.003444473 ------------------------------------------------------------------- Cartesian Forces: Max 0.020097152 RMS 0.006995953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031510495 RMS 0.006300565 Search for a local minimum. Step number 19 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 2 3 4 5 6 7 8 9 10 11 13 12 15 14 17 16 19 18 ITU= 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94029. Iteration 1 RMS(Cart)= 0.09419414 RMS(Int)= 0.01699235 Iteration 2 RMS(Cart)= 0.01637648 RMS(Int)= 0.00025241 Iteration 3 RMS(Cart)= 0.00027816 RMS(Int)= 0.00001458 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00071 0.00446 0.00000 0.00446 2.06796 R2 2.78986 -0.00587 -0.01609 0.00000 -0.01609 2.77377 R3 2.53037 -0.00468 -0.00717 0.00000 -0.00717 2.52319 R4 2.05710 0.00391 0.01082 0.00000 0.01082 2.06792 R5 2.48879 0.03151 0.03479 0.00000 0.03479 2.52358 R6 2.04172 -0.00005 0.00045 0.00000 0.00045 2.04218 R7 2.04006 0.00027 0.00136 0.00000 0.00136 2.04142 R8 2.03116 0.00406 0.01067 0.00000 0.01067 2.04183 R9 2.03026 0.00452 0.01087 0.00000 0.01087 2.04113 A1 2.00773 -0.00131 -0.01151 0.00000 -0.01148 1.99625 A2 2.09348 0.00186 0.00892 0.00000 0.00895 2.10243 A3 2.18055 -0.00046 0.00391 0.00000 0.00394 2.18449 A4 2.02864 -0.00622 -0.03143 0.00000 -0.03142 1.99722 A5 2.18108 0.00139 0.00337 0.00000 0.00338 2.18446 A6 2.07320 0.00484 0.02827 0.00000 0.02828 2.10148 A7 2.16354 -0.00030 -0.00263 0.00000 -0.00263 2.16091 A8 2.14623 -0.00001 0.00127 0.00000 0.00127 2.14750 A9 1.97340 0.00031 0.00133 0.00000 0.00133 1.97473 A10 2.14732 0.00178 0.01284 0.00000 0.01285 2.16017 A11 2.12286 0.00294 0.02359 0.00000 0.02360 2.14646 A12 2.01243 -0.00468 -0.03591 0.00000 -0.03590 1.97654 D1 0.31117 -0.00108 -0.16415 0.00000 -0.16418 0.14699 D2 -2.85510 -0.00061 -0.13268 0.00000 -0.13268 -2.98778 D3 -2.88804 0.00086 -0.10185 0.00000 -0.10186 -2.98990 D4 0.22888 0.00133 -0.07039 0.00000 -0.07036 0.15852 D5 2.87648 0.00592 0.27308 0.00000 0.27307 -3.13364 D6 -0.27158 0.00538 0.26917 0.00000 0.26916 -0.00241 D7 -0.20487 0.00399 0.20784 0.00000 0.20785 0.00298 D8 2.93027 0.00345 0.20393 0.00000 0.20394 3.13421 D9 0.10489 -0.00218 -0.09999 0.00000 -0.09997 0.00492 D10 -3.07475 -0.00065 -0.06907 0.00000 -0.06906 3.13938 D11 -3.06196 -0.00185 -0.06750 0.00000 -0.06751 -3.12947 D12 0.04159 -0.00031 -0.03658 0.00000 -0.03660 0.00500 Item Value Threshold Converged? Maximum Force 0.031510 0.000450 NO RMS Force 0.006301 0.000300 NO Maximum Displacement 0.343620 0.001800 NO RMS Displacement 0.101188 0.001200 NO Predicted change in Energy=-2.919474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146314 0.725942 0.584005 2 1 0 -0.044070 1.183379 1.572857 3 6 0 -0.056853 -0.739145 0.582058 4 1 0 -0.045357 -1.193232 1.577628 5 6 0 -0.340376 1.485904 -0.496551 6 1 0 -0.455416 1.091743 -1.496181 7 1 0 -0.407400 2.563284 -0.454645 8 6 0 0.015085 -1.503757 -0.510432 9 1 0 0.018967 -1.113007 -1.517782 10 1 0 0.081924 -2.581075 -0.470791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094318 0.000000 3 C 1.467817 2.162856 0.000000 4 H 2.163495 2.376616 1.094297 0.000000 5 C 1.335217 2.112290 2.488901 3.401034 0.000000 6 H 2.134603 3.097838 2.798228 3.851956 1.080674 7 H 2.126684 2.479296 3.479033 4.286330 1.080275 8 C 2.489056 3.400632 1.335419 2.111889 3.010751 9 H 2.797598 3.850897 2.134209 3.097117 2.815382 10 H 3.478656 4.285264 2.126137 2.477566 4.088927 6 7 8 9 10 6 H 0.000000 7 H 1.803479 0.000000 8 C 2.815971 4.089306 0.000000 9 H 2.255311 3.850605 1.080487 0.000000 10 H 3.850942 5.167604 1.080117 1.804266 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 -0.733233 0.578478 -0.031103 2 1 0 -1.181276 1.572512 -0.124297 3 6 0 0.733260 0.578377 0.031246 4 1 0 1.182473 1.572023 0.122680 5 6 0 -1.505221 -0.509629 0.022398 6 1 0 -1.121396 -1.515006 0.121158 7 1 0 -2.583909 -0.469213 -0.019949 8 6 0 1.505193 -0.509997 -0.022639 9 1 0 1.120609 -1.514677 -0.123466 10 1 0 2.583504 -0.469005 0.024468 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086388 5.8641878 4.5781050 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 70.7108079480 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000010 0.000260 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000409 0.000121 -0.004190 Ang= 0.48 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) = 0.468742472821E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.000145693 0.000287467 -0.000043834 2 1 0.000116176 0.000049769 0.000087743 3 6 0.000129776 -0.000456079 -0.000255389 4 1 -0.000272728 0.000037000 0.000143835 5 6 -0.000649144 0.000118752 0.000093557 6 1 0.000125803 -0.000001056 -0.000045515 7 1 0.000217841 0.000066785 -0.000039890 8 6 0.000378142 0.000098157 0.000327331 9 1 -0.000155029 -0.000067281 -0.000142446 10 1 -0.000036529 -0.000133514 -0.000125392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649144 RMS 0.000214097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523475 RMS 0.000158058 Search for a local minimum. Step number 20 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 2 3 4 5 6 7 8 9 10 11 13 12 15 14 16 19 18 20 ITU= 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00105 0.00502 0.01865 0.02192 0.02271 Eigenvalues --- 0.03122 0.04349 0.15619 0.15995 0.15998 Eigenvalues --- 0.16009 0.16045 0.16548 0.22050 0.22472 Eigenvalues --- 0.34250 0.34341 0.35908 0.35915 0.35943 Eigenvalues --- 0.36058 0.39080 0.57246 0.69516 RFO step: Lambda=-1.11776596D-03 EMin=-1.05214423D-03 I= 1 Eig= -1.05D-03 Dot1= 1.62D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.62D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.12D-04. Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.11447835 RMS(Int)= 0.03514748 Iteration 2 RMS(Cart)= 0.05482401 RMS(Int)= 0.00126000 Iteration 3 RMS(Cart)= 0.00187308 RMS(Int)= 0.00000698 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000694 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06796 0.00011 0.00000 -0.00003 -0.00003 2.06793 R2 2.77377 0.00052 0.00000 0.00036 0.00036 2.77413 R3 2.52319 0.00014 0.00000 -0.00050 -0.00050 2.52269 R4 2.06792 0.00011 0.00000 -0.00035 -0.00035 2.06757 R5 2.52358 0.00002 0.00000 -0.00210 -0.00210 2.52148 R6 2.04218 0.00003 0.00000 -0.00004 -0.00004 2.04214 R7 2.04142 0.00005 0.00000 0.00000 0.00000 2.04143 R8 2.04183 0.00011 0.00000 -0.00013 -0.00013 2.04170 R9 2.04113 0.00013 0.00000 -0.00035 -0.00035 2.04078 A1 1.99625 -0.00012 0.00000 0.00026 0.00025 1.99651 A2 2.10243 -0.00012 0.00000 0.00192 0.00191 2.10434 A3 2.18449 0.00024 0.00000 -0.00219 -0.00219 2.18230 A4 1.99722 -0.00024 0.00000 0.00201 0.00199 1.99921 A5 2.18446 0.00025 0.00000 -0.00337 -0.00339 2.18107 A6 2.10148 -0.00001 0.00000 0.00128 0.00126 2.10274 A7 2.16091 0.00000 0.00000 -0.00036 -0.00036 2.16055 A8 2.14750 0.00002 0.00000 -0.00022 -0.00023 2.14728 A9 1.97473 -0.00001 0.00000 0.00058 0.00057 1.97530 A10 2.16017 0.00005 0.00000 -0.00027 -0.00028 2.15990 A11 2.14646 0.00011 0.00000 0.00106 0.00105 2.14750 A12 1.97654 -0.00016 0.00000 -0.00084 -0.00085 1.97569 D1 0.14699 0.00017 0.00000 0.28980 0.28980 0.43679 D2 -2.98778 0.00012 0.00000 0.30178 0.30179 -2.68599 D3 -2.98990 0.00017 0.00000 0.29398 0.29398 -2.69591 D4 0.15852 0.00011 0.00000 0.30597 0.30597 0.46449 D5 -3.13364 -0.00011 -0.00001 0.01977 0.01976 -3.11388 D6 -0.00241 0.00019 -0.00001 0.01803 0.01802 0.01561 D7 0.00298 -0.00011 -0.00001 0.01534 0.01533 0.01832 D8 3.13421 0.00019 -0.00001 0.01360 0.01359 -3.13538 D9 0.00492 -0.00011 0.00000 0.02756 0.02756 0.03248 D10 3.13938 0.00007 0.00000 0.01894 0.01894 -3.12486 D11 -3.12947 -0.00017 0.00000 0.04021 0.04021 -3.08926 D12 0.00500 0.00001 0.00000 0.03159 0.03159 0.03659 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.504219 0.001800 NO RMS Displacement 0.166796 0.001200 NO Predicted change in Energy=-3.511184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099293 0.727179 0.566060 2 1 0 0.178546 1.180201 1.522657 3 6 0 -0.108239 -0.740793 0.570346 4 1 0 -0.266757 -1.191494 1.554635 5 6 0 -0.405638 1.492395 -0.484031 6 1 0 -0.710495 1.101250 -1.444176 7 1 0 -0.382906 2.571974 -0.452527 8 6 0 0.078504 -1.509769 -0.503982 9 1 0 0.285789 -1.122166 -1.490948 10 1 0 0.050681 -2.588740 -0.467869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094304 0.000000 3 C 1.468006 2.163183 0.000000 4 H 2.164863 2.413350 1.094113 0.000000 5 C 1.334951 2.113181 2.487426 3.373234 0.000000 6 H 2.134138 3.098181 2.795377 3.800848 1.080653 7 H 2.126317 2.480647 3.477950 4.266835 1.080277 8 C 2.486068 3.369453 1.334307 2.111494 3.041016 9 H 2.792785 3.793971 2.132988 3.096076 2.885807 10 H 3.476611 4.264207 2.125571 2.478626 4.106599 6 7 8 9 10 6 H 0.000000 7 H 1.803804 0.000000 8 C 2.885118 4.108061 0.000000 9 H 2.436873 3.895143 1.080419 0.000000 10 H 3.892119 5.178919 1.079934 1.803554 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 -0.728012 0.565448 -0.089407 2 1 0 -1.149321 1.537397 -0.363846 3 6 0 0.728931 0.565222 0.090474 4 1 0 1.154353 1.537798 0.355419 5 6 0 -1.519622 -0.498128 0.066329 6 1 0 -1.162899 -1.474970 0.360162 7 1 0 -2.589345 -0.462451 -0.080028 8 6 0 1.518529 -0.498987 -0.065638 9 1 0 1.161459 -1.471664 -0.371753 10 1 0 2.586797 -0.467440 0.089497 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0201344 5.7520973 4.5852378 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 70.6587831142 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000852 0.000206 Ang= -0.10 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) = 0.466797342684E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.000912399 0.000915912 -0.000189196 2 1 0.000446795 -0.000119709 0.000132511 3 6 -0.000220008 -0.000466020 0.000310059 4 1 -0.001186712 0.000345046 0.000273759 5 6 -0.000503304 -0.000533830 0.000305089 6 1 0.000409346 -0.000181913 -0.000090701 7 1 -0.000271386 0.000047022 0.000034308 8 6 0.000814211 0.000076140 -0.000438050 9 1 -0.000927691 0.000182508 -0.000356048 10 1 0.000526351 -0.000265157 0.000018268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186712 RMS 0.000484733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955516 RMS 0.000437680 Search for a local minimum. Step number 21 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 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.01679 0.02191 0.02272 0.02925 Eigenvalues --- 0.03551 0.05867 0.15691 0.15996 0.16001 Eigenvalues --- 0.16025 0.16263 0.16878 0.22054 0.33922 Eigenvalues --- 0.34323 0.35563 0.35912 0.35923 0.35967 Eigenvalues --- 0.36132 0.43491 0.57703 0.78281 Eigenvalue 1 is 4.92D-06 Eigenvector: D4 D2 D3 D1 D11 1 -0.51033 -0.50321 -0.49250 -0.48538 -0.05146 D12 D9 D6 D5 D10 1 -0.04021 -0.03264 -0.02806 -0.02681 -0.02139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.95850776D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23377 0.76623 Iteration 1 RMS(Cart)= 0.12911065 RMS(Int)= 0.32513549 Iteration 2 RMS(Cart)= 0.11103284 RMS(Int)= 0.25524005 Iteration 3 RMS(Cart)= 0.11051724 RMS(Int)= 0.18559782 Iteration 4 RMS(Cart)= 0.11121488 RMS(Int)= 0.11599236 Iteration 5 RMS(Cart)= 0.11161455 RMS(Int)= 0.04648269 Iteration 6 RMS(Cart)= 0.07467347 RMS(Int)= 0.00195485 Iteration 7 RMS(Cart)= 0.00252124 RMS(Int)= 0.00006120 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00006118 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 0.00018 0.00002 0.00022 0.00024 2.06818 R2 2.77413 0.00013 -0.00027 0.00457 0.00429 2.77842 R3 2.52269 -0.00050 0.00038 -0.00150 -0.00112 2.52157 R4 2.06757 0.00028 0.00027 -0.00131 -0.00104 2.06653 R5 2.52148 0.00069 0.00161 -0.00976 -0.00815 2.51333 R6 2.04214 0.00003 0.00003 -0.00006 -0.00003 2.04210 R7 2.04143 0.00004 0.00000 0.00024 0.00024 2.04167 R8 2.04170 0.00021 0.00010 -0.00045 -0.00035 2.04135 R9 2.04078 0.00025 0.00027 -0.00113 -0.00087 2.03991 A1 1.99651 0.00026 -0.00019 0.00098 0.00075 1.99725 A2 2.10434 0.00070 -0.00147 0.00835 0.00685 2.11119 A3 2.18230 -0.00096 0.00168 -0.00949 -0.00786 2.17445 A4 1.99921 -0.00017 -0.00153 0.00735 0.00563 2.00484 A5 2.18107 -0.00071 0.00260 -0.01436 -0.01196 2.16911 A6 2.10274 0.00088 -0.00097 0.00626 0.00510 2.10784 A7 2.16055 -0.00027 0.00028 -0.00202 -0.00177 2.15878 A8 2.14728 0.00018 0.00017 -0.00023 -0.00008 2.14719 A9 1.97530 0.00009 -0.00044 0.00237 0.00190 1.97721 A10 2.15990 -0.00017 0.00021 -0.00174 -0.00157 2.15833 A11 2.14750 0.00018 -0.00080 0.00425 0.00341 2.15091 A12 1.97569 0.00000 0.00065 -0.00281 -0.00220 1.97349 D1 0.43679 0.00022 -0.22205 1.32554 1.10350 1.54030 D2 -2.68599 0.00004 -0.23124 1.37230 1.14107 -1.54491 D3 -2.69591 0.00035 -0.22526 1.34599 1.12072 -1.57519 D4 0.46449 0.00017 -0.23444 1.39276 1.15829 1.62278 D5 -3.11388 -0.00029 -0.01514 0.07040 0.05528 -3.05860 D6 0.01561 -0.00016 -0.01381 0.08396 0.07017 0.08577 D7 0.01832 -0.00043 -0.01175 0.04873 0.03696 0.05528 D8 -3.13538 -0.00030 -0.01042 0.06228 0.05185 -3.08353 D9 0.03248 -0.00075 -0.02112 0.08067 0.05955 0.09203 D10 -3.12486 -0.00036 -0.01452 0.05515 0.04063 -3.08423 D11 -3.08926 -0.00092 -0.03081 0.13004 0.09923 -2.99003 D12 0.03659 -0.00054 -0.02421 0.10452 0.08031 0.11690 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 1.594334 0.001800 NO RMS Displacement 0.625474 0.001200 NO Predicted change in Energy=-6.208239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029235 0.712069 0.370194 2 1 0 0.849025 1.015340 1.028792 3 6 0 -0.266243 -0.728069 0.390499 4 1 0 -0.982750 -1.039794 1.155565 5 6 0 -0.640461 1.612598 -0.351658 6 1 0 -1.502546 1.373723 -0.957893 7 1 0 -0.369053 2.657721 -0.388097 8 6 0 0.319875 -1.624247 -0.398308 9 1 0 1.129474 -1.388953 -1.073657 10 1 0 0.053635 -2.670351 -0.405270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094431 0.000000 3 C 1.470278 2.165806 0.000000 4 H 2.170241 2.755911 1.093563 0.000000 5 C 1.334359 2.116820 2.483860 3.069864 0.000000 6 H 2.132593 3.099232 2.786420 3.249916 1.080635 7 H 2.125840 2.487711 3.475681 4.053533 1.080403 8 C 2.476578 3.046971 1.329995 2.110199 3.376624 9 H 2.776604 3.206176 2.128038 3.090766 3.558548 10 H 3.470260 4.034042 2.123211 2.483750 4.339158 6 7 8 9 10 6 H 0.000000 7 H 1.805027 0.000000 8 C 3.552770 4.337047 0.000000 9 H 3.817500 4.369342 1.080236 0.000000 10 H 4.368252 5.344839 1.079475 1.801708 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 -0.672141 0.400480 -0.291902 2 1 0 -0.804758 1.103676 -1.119977 3 6 0 0.675774 0.399655 0.295330 4 1 0 0.826903 1.123592 1.100908 5 6 0 -1.685878 -0.353501 0.137478 6 1 0 -1.625405 -1.006482 0.996391 7 1 0 -2.652142 -0.371480 -0.345514 8 6 0 1.679758 -0.359309 -0.134643 9 1 0 1.621931 -0.988875 -1.010548 10 1 0 2.648387 -0.384388 0.341167 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6768643 4.7255313 4.5382046 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 70.2126984245 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.000372 0.024538 0.000657 Ang= 2.81 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) = 0.478199341477E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.000224797 0.004972240 -0.000183985 2 1 0.001866249 -0.001044505 -0.001179388 3 6 -0.001062723 -0.001079021 0.003678357 4 1 -0.003878945 0.001850309 -0.001515269 5 6 0.001039997 -0.003740487 0.001713338 6 1 0.001284179 -0.000563285 -0.001497317 7 1 -0.001217111 0.000145252 0.001365477 8 6 0.003583715 -0.000745139 -0.000249580 9 1 -0.002287025 0.000949692 -0.003231686 10 1 0.000896460 -0.000745056 0.001100053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004972240 RMS 0.002045740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004217658 RMS 0.001707340 Search for a local minimum. Step number 22 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 15 22 21 DE= 1.14D-03 DEPred=-6.21D-04 R=-1.84D+00 Trust test=-1.84D+00 RLast= 2.27D+00 DXMaxT set to 2.68D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90650. Iteration 1 RMS(Cart)= 0.12720140 RMS(Int)= 0.28775637 Iteration 2 RMS(Cart)= 0.11285534 RMS(Int)= 0.21809604 Iteration 3 RMS(Cart)= 0.11065132 RMS(Int)= 0.14852892 Iteration 4 RMS(Cart)= 0.10977218 RMS(Int)= 0.07901747 Iteration 5 RMS(Cart)= 0.10881436 RMS(Int)= 0.01045562 Iteration 6 RMS(Cart)= 0.01538370 RMS(Int)= 0.00010814 Iteration 7 RMS(Cart)= 0.00016599 RMS(Int)= 0.00000562 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06818 0.00040 -0.00022 0.00000 -0.00022 2.06796 R2 2.77842 0.00032 -0.00389 0.00000 -0.00389 2.77453 R3 2.52157 -0.00422 0.00101 0.00000 0.00101 2.52259 R4 2.06653 0.00095 0.00094 0.00000 0.00094 2.06748 R5 2.51333 0.00274 0.00739 0.00000 0.00739 2.52071 R6 2.04210 -0.00006 0.00003 0.00000 0.00003 2.04213 R7 2.04167 -0.00021 -0.00022 0.00000 -0.00022 2.04145 R8 2.04135 0.00051 0.00031 0.00000 0.00031 2.04166 R9 2.03991 0.00049 0.00079 0.00000 0.00079 2.04070 A1 1.99725 0.00048 -0.00068 0.00000 -0.00067 1.99658 A2 2.11119 0.00239 -0.00621 0.00000 -0.00620 2.10499 A3 2.17445 -0.00286 0.00712 0.00000 0.00713 2.18157 A4 2.00484 -0.00076 -0.00510 0.00000 -0.00509 1.99976 A5 2.16911 -0.00211 0.01084 0.00000 0.01086 2.17997 A6 2.10784 0.00293 -0.00462 0.00000 -0.00460 2.10324 A7 2.15878 -0.00037 0.00160 0.00000 0.00160 2.16039 A8 2.14719 0.00029 0.00008 0.00000 0.00008 2.14727 A9 1.97721 0.00008 -0.00173 0.00000 -0.00172 1.97548 A10 2.15833 0.00001 0.00142 0.00000 0.00143 2.15975 A11 2.15091 -0.00001 -0.00309 0.00000 -0.00309 2.14783 A12 1.97349 0.00005 0.00199 0.00000 0.00200 1.97549 D1 1.54030 0.00083 -1.00032 0.00000 -1.00033 0.53997 D2 -1.54491 -0.00046 -1.03438 0.00000 -1.03438 -2.57930 D3 -1.57519 0.00052 -1.01593 0.00000 -1.01593 -2.59112 D4 1.62278 -0.00077 -1.04999 0.00000 -1.04999 0.57280 D5 -3.05860 -0.00188 -0.05011 0.00000 -0.05011 -3.10871 D6 0.08577 -0.00170 -0.06360 0.00000 -0.06361 0.02217 D7 0.05528 -0.00159 -0.03350 0.00000 -0.03350 0.02177 D8 -3.08353 -0.00141 -0.04700 0.00000 -0.04700 -3.13053 D9 0.09203 -0.00281 -0.05398 0.00000 -0.05398 0.03805 D10 -3.08423 -0.00068 -0.03683 0.00000 -0.03683 -3.12106 D11 -2.99003 -0.00405 -0.08995 0.00000 -0.08995 -3.07998 D12 0.11690 -0.00192 -0.07280 0.00000 -0.07280 0.04410 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 1.418368 0.001800 NO RMS Displacement 0.569930 0.001200 NO Predicted change in Energy=-9.309311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085795 0.727121 0.556028 2 1 0 0.250548 1.174597 1.496329 3 6 0 -0.124282 -0.740579 0.562500 4 1 0 -0.341800 -1.185785 1.537922 5 6 0 -0.432616 1.497495 -0.477502 6 1 0 -0.799210 1.111783 -1.418056 7 1 0 -0.382466 2.576288 -0.450752 8 6 0 0.105592 -1.514806 -0.499117 9 1 0 0.378906 -1.133286 -1.472261 10 1 0 0.051316 -2.592791 -0.464926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094316 0.000000 3 C 1.468218 2.163431 0.000000 4 H 2.165378 2.433929 1.094062 0.000000 5 C 1.334896 2.113524 2.487097 3.357108 0.000000 6 H 2.133995 3.098318 2.794526 3.771717 1.080651 7 H 2.126274 2.481243 3.477779 4.255546 1.080289 8 C 2.485195 3.351971 1.333904 2.111384 3.060081 9 H 2.791240 3.762357 2.132527 3.095703 2.927307 10 H 3.476055 4.251991 2.125353 2.479034 4.118833 6 7 8 9 10 6 H 0.000000 7 H 1.803920 0.000000 8 C 2.926104 4.120387 0.000000 9 H 2.535987 3.922258 1.080402 0.000000 10 H 3.918637 5.187267 1.079891 1.803383 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 -0.725094 0.557626 -0.109916 2 1 0 -1.130766 1.516651 -0.446411 3 6 0 0.726356 0.557255 0.111345 4 1 0 1.137318 1.517596 0.436656 5 6 0 -1.528740 -0.491180 0.080102 6 1 0 -1.188117 -1.451949 0.438858 7 1 0 -2.592986 -0.458230 -0.102430 8 6 0 1.527194 -0.492348 -0.079156 9 1 0 1.186361 -1.447505 -0.451682 10 1 0 2.589894 -0.464681 0.110761 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2218266 5.6845561 4.5859987 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 70.6248069569 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000836 0.000080 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.000421 -0.024294 -0.000582 Ang= -2.79 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) = 0.466384723664E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000933510 0.001282559 -0.000380395 2 1 0.000554303 -0.000236663 0.000155569 3 6 -0.000302025 -0.000562711 0.000445392 4 1 -0.001407541 0.000507250 0.000304460 5 6 -0.000243909 -0.000941078 0.000453059 6 1 0.000522007 -0.000300605 -0.000120776 7 1 -0.000460932 0.000041051 0.000114569 8 6 0.000887166 0.000190400 -0.000594026 9 1 -0.001143970 0.000329338 -0.000473030 10 1 0.000661390 -0.000309539 0.000095177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407541 RMS 0.000608288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537310 RMS 0.000632061 Search for a local minimum. Step number 23 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 15 21 23 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.01243 0.02075 0.02196 0.02567 Eigenvalues --- 0.03127 0.03574 0.15568 0.15984 0.16001 Eigenvalues --- 0.16010 0.16267 0.16459 0.22046 0.29868 Eigenvalues --- 0.34176 0.34331 0.35876 0.35913 0.35931 Eigenvalues --- 0.35979 0.39126 0.59622 0.65356 RFO step: Lambda=-2.15911495D-04 EMin= 7.58906727D-04 Quartic linear search produced a step of 0.32806. Iteration 1 RMS(Cart)= 0.05849882 RMS(Int)= 0.00146796 Iteration 2 RMS(Cart)= 0.00252697 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00001553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06796 0.00021 0.00001 0.00036 0.00037 2.06833 R2 2.77453 -0.00012 0.00013 0.00259 0.00272 2.77725 R3 2.52259 -0.00099 -0.00003 -0.00014 -0.00018 2.52241 R4 2.06748 0.00034 -0.00003 0.00110 0.00106 2.06854 R5 2.52071 0.00072 -0.00025 0.00413 0.00388 2.52459 R6 2.04213 0.00004 0.00000 0.00008 0.00008 2.04222 R7 2.04145 0.00002 0.00001 0.00024 0.00024 2.04169 R8 2.04166 0.00025 -0.00001 0.00087 0.00086 2.04252 R9 2.04070 0.00028 -0.00003 0.00134 0.00132 2.04201 A1 1.99658 0.00041 0.00002 -0.00114 -0.00116 1.99542 A2 2.10499 0.00112 0.00021 0.00064 0.00081 2.10579 A3 2.18157 -0.00154 -0.00024 0.00035 0.00006 2.18164 A4 1.99976 -0.00010 0.00018 -0.00422 -0.00404 1.99572 A5 2.17997 -0.00122 -0.00036 0.00119 0.00083 2.18080 A6 2.10324 0.00133 0.00016 0.00312 0.00328 2.10652 A7 2.16039 -0.00042 -0.00005 -0.00034 -0.00040 2.15998 A8 2.14727 0.00026 0.00000 0.00059 0.00058 2.14785 A9 1.97548 0.00016 0.00006 -0.00019 -0.00014 1.97534 A10 2.15975 -0.00030 -0.00005 0.00008 0.00001 2.15977 A11 2.14783 0.00023 0.00011 -0.00008 0.00001 2.14783 A12 1.97549 0.00007 -0.00007 0.00018 0.00009 1.97558 D1 0.53997 0.00018 0.03385 0.07931 0.11316 0.65313 D2 -2.57930 -0.00007 0.03500 0.07427 0.10928 -2.47002 D3 -2.59112 0.00030 0.03438 0.09637 0.13073 -2.46039 D4 0.57280 0.00004 0.03553 0.09132 0.12685 0.69964 D5 -3.10871 -0.00040 0.00170 -0.00284 -0.00114 -3.10985 D6 0.02217 -0.00034 0.00215 0.00401 0.00617 0.02834 D7 0.02177 -0.00052 0.00113 -0.02089 -0.01976 0.00201 D8 -3.13053 -0.00047 0.00159 -0.01404 -0.01245 3.14020 D9 0.03805 -0.00093 0.00183 -0.04821 -0.04638 -0.00833 D10 -3.12106 -0.00045 0.00125 -0.03438 -0.03313 3.12900 D11 -3.07998 -0.00118 0.00304 -0.05345 -0.05041 -3.13039 D12 0.04410 -0.00070 0.00246 -0.03962 -0.03716 0.00694 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.180395 0.001800 NO RMS Displacement 0.058873 0.001200 NO Predicted change in Energy=-1.192723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063404 0.727244 0.541842 2 1 0 0.328590 1.163004 1.466185 3 6 0 -0.142578 -0.740256 0.550310 4 1 0 -0.437261 -1.170725 1.512632 5 6 0 -0.453616 1.509184 -0.467119 6 1 0 -0.873823 1.134387 -1.389536 7 1 0 -0.382202 2.586880 -0.439316 8 6 0 0.132413 -1.527572 -0.493380 9 1 0 0.437207 -1.156364 -1.461652 10 1 0 0.074864 -2.605746 -0.449800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094512 0.000000 3 C 1.469659 2.164076 0.000000 4 H 2.164368 2.456619 1.094625 0.000000 5 C 1.334802 2.114084 2.488350 3.331905 0.000000 6 H 2.133720 3.098670 2.794997 3.731850 1.080694 7 H 2.126628 2.482656 3.479456 4.234705 1.080418 8 C 2.488820 3.334304 1.335955 2.115645 3.092897 9 H 2.795099 3.736776 2.134781 3.100204 2.981242 10 H 3.480128 4.235428 2.127805 2.484491 4.148763 6 7 8 9 10 6 H 0.000000 7 H 1.803981 0.000000 8 C 2.983560 4.146863 0.000000 9 H 2.640367 3.965914 1.080855 0.000000 10 H 3.971360 5.212714 1.080587 1.804396 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 -0.722421 0.545570 -0.135742 2 1 0 -1.108023 1.491246 -0.529399 3 6 0 0.722130 0.546436 0.134753 4 1 0 1.105520 1.489924 0.536060 5 6 0 -1.543421 -0.481851 0.092429 6 1 0 -1.221952 -1.427041 0.506158 7 1 0 -2.602707 -0.447778 -0.117465 8 6 0 1.543940 -0.482032 -0.092535 9 1 0 1.220652 -1.431027 -0.496441 10 1 0 2.605142 -0.444062 0.107656 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5428578 5.5779995 4.5706280 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 70.5456696740 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000263 0.001414 -0.000406 Ang= 0.17 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) = 0.465357938057E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.001100560 0.001069433 -0.000571762 2 1 0.000871230 -0.000499018 -0.000020864 3 6 0.000476888 -0.001965203 -0.002023663 4 1 -0.000178682 0.000453168 0.000072716 5 6 0.000664286 -0.001495595 0.000406076 6 1 0.000333359 -0.000370998 -0.000008395 7 1 -0.000398470 -0.000057006 0.000145903 8 6 -0.000764787 0.002293500 0.001675185 9 1 0.000004745 0.000333533 0.000287385 10 1 0.000091992 0.000238186 0.000037420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293500 RMS 0.000900082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388521 RMS 0.000974071 Search for a local minimum. Step number 24 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 21 23 24 DE= -1.03D-04 DEPred=-1.19D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.5030D-01 7.6920D-01 Trust test= 8.61D-01 RLast= 2.56D-01 DXMaxT set to 4.50D-01 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00058 0.01657 0.02177 0.02208 0.02497 Eigenvalues --- 0.03185 0.03561 0.15578 0.15968 0.16003 Eigenvalues --- 0.16026 0.16280 0.16323 0.22055 0.28774 Eigenvalues --- 0.34153 0.34342 0.35893 0.35913 0.35952 Eigenvalues --- 0.36042 0.39773 0.61541 0.73065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-4.48097808D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92823 0.07177 Iteration 1 RMS(Cart)= 0.06941441 RMS(Int)= 0.00213211 Iteration 2 RMS(Cart)= 0.00306886 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06833 0.00010 -0.00003 0.00017 0.00014 2.06847 R2 2.77725 -0.00133 -0.00020 -0.00234 -0.00254 2.77472 R3 2.52241 -0.00171 0.00001 -0.00323 -0.00322 2.51919 R4 2.06854 -0.00007 -0.00008 0.00011 0.00003 2.06858 R5 2.52459 -0.00339 -0.00028 -0.00316 -0.00344 2.52115 R6 2.04222 0.00001 -0.00001 0.00000 -0.00001 2.04221 R7 2.04169 -0.00008 -0.00002 -0.00019 -0.00021 2.04149 R8 2.04252 -0.00014 -0.00006 -0.00002 -0.00008 2.04244 R9 2.04201 -0.00024 -0.00009 -0.00020 -0.00029 2.04172 A1 1.99542 0.00045 0.00008 0.00071 0.00079 1.99620 A2 2.10579 0.00159 -0.00006 0.00841 0.00835 2.11414 A3 2.18164 -0.00203 0.00000 -0.00901 -0.00902 2.17262 A4 1.99572 0.00053 0.00029 0.00030 0.00059 1.99631 A5 2.18080 -0.00201 -0.00006 -0.00868 -0.00874 2.17206 A6 2.10652 0.00148 -0.00024 0.00841 0.00817 2.11469 A7 2.15998 -0.00052 0.00003 -0.00311 -0.00311 2.15688 A8 2.14785 0.00028 -0.00004 0.00152 0.00145 2.14931 A9 1.97534 0.00024 0.00001 0.00155 0.00153 1.97687 A10 2.15977 -0.00054 0.00000 -0.00318 -0.00318 2.15658 A11 2.14783 0.00025 0.00000 0.00157 0.00157 2.14940 A12 1.97558 0.00030 -0.00001 0.00159 0.00158 1.97716 D1 0.65313 0.00028 -0.00812 0.14005 0.13192 0.78506 D2 -2.47002 0.00015 -0.00784 0.13809 0.13024 -2.33977 D3 -2.46039 -0.00013 -0.00938 0.13568 0.12630 -2.33409 D4 0.69964 -0.00026 -0.00910 0.13372 0.12463 0.82427 D5 -3.10985 -0.00049 0.00008 -0.00443 -0.00436 -3.11421 D6 0.02834 -0.00057 -0.00044 -0.01886 -0.01931 0.00903 D7 0.00201 -0.00007 0.00142 0.00006 0.00148 0.00349 D8 3.14020 -0.00015 0.00089 -0.01437 -0.01347 3.12673 D9 -0.00833 0.00013 0.00333 0.00792 0.01125 0.00291 D10 3.12900 -0.00001 0.00238 0.00318 0.00556 3.13456 D11 -3.13039 0.00000 0.00362 0.00594 0.00955 -3.12084 D12 0.00694 -0.00014 0.00267 0.00120 0.00387 0.01081 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.192953 0.001800 NO RMS Displacement 0.069546 0.001200 NO Predicted change in Energy=-5.527725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042762 0.725275 0.528755 2 1 0 0.423291 1.146893 1.424945 3 6 0 -0.163680 -0.738011 0.539937 4 1 0 -0.531128 -1.153843 1.483500 5 6 0 -0.475329 1.510805 -0.457644 6 1 0 -0.962672 1.139140 -1.347730 7 1 0 -0.387037 2.587307 -0.437381 8 6 0 0.155845 -1.529550 -0.485386 9 1 0 0.539313 -1.162396 -1.426824 10 1 0 0.064351 -2.605584 -0.452006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094588 0.000000 3 C 1.468316 2.163478 0.000000 4 H 2.163590 2.491531 1.094643 0.000000 5 C 1.333099 2.117567 2.479812 3.297196 0.000000 6 H 2.130426 3.099787 2.779456 3.668769 1.080690 7 H 2.125820 2.489916 3.473152 4.207939 1.080307 8 C 2.480355 3.299127 1.334135 2.118867 3.105303 9 H 2.779640 3.671357 2.131303 3.100952 3.019075 10 H 3.473900 4.211041 2.126917 2.491652 4.151619 6 7 8 9 10 6 H 0.000000 7 H 1.804793 0.000000 8 C 3.019375 4.152775 0.000000 9 H 2.749416 3.987154 1.080812 0.000000 10 H 3.984979 5.212493 1.080432 1.805173 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 -0.716767 0.534703 -0.160614 2 1 0 -1.075646 1.456516 -0.629219 3 6 0 0.716208 0.535826 0.159595 4 1 0 1.072818 1.456409 0.632459 5 6 0 -1.548642 -0.472602 0.104857 6 1 0 -1.242189 -1.389401 0.588032 7 1 0 -2.603091 -0.445021 -0.128468 8 6 0 1.549534 -0.471773 -0.105414 9 1 0 1.243321 -1.389447 -0.587352 10 1 0 2.602790 -0.445975 0.134005 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7895943 5.5279853 4.6028902 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 70.5702403139 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000138 0.001407 -0.000068 Ang= -0.16 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) = 0.464858700040E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0035 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 0.000160937 0.001638557 0.000715426 2 1 0.000452412 -0.000332705 -0.000110927 3 6 0.000073444 -0.002459866 -0.000544540 4 1 -0.000223990 0.000315087 -0.000121860 5 6 -0.000712637 0.000024800 -0.000059377 6 1 0.000439204 -0.000238493 -0.000350031 7 1 0.000053084 -0.000012818 -0.000133408 8 6 -0.000118546 0.000731478 0.000708970 9 1 -0.000295576 0.000201722 -0.000099202 10 1 0.000171670 0.000132238 -0.000005052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459866 RMS 0.000637943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154931 RMS 0.000460080 Search for a local minimum. Step number 25 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 23 24 25 DE= -4.99D-05 DEPred=-5.53D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 7.5731D-01 7.7678D-01 Trust test= 9.03D-01 RLast= 2.59D-01 DXMaxT set to 7.57D-01 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00085 0.01645 0.01913 0.02187 0.02463 Eigenvalues --- 0.03193 0.04014 0.15362 0.15643 0.16003 Eigenvalues --- 0.16029 0.16049 0.16284 0.22043 0.23594 Eigenvalues --- 0.34160 0.34342 0.35910 0.35920 0.35952 Eigenvalues --- 0.36040 0.41536 0.62306 0.69042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.60987272D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92446 0.18977 -0.11423 Iteration 1 RMS(Cart)= 0.01188894 RMS(Int)= 0.00008325 Iteration 2 RMS(Cart)= 0.00008334 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 -0.00003 0.00003 0.00007 0.00010 2.06857 R2 2.77472 0.00111 0.00050 0.00286 0.00336 2.77808 R3 2.51919 0.00034 0.00022 0.00015 0.00037 2.51956 R4 2.06858 -0.00015 0.00012 -0.00021 -0.00009 2.06849 R5 2.52115 -0.00115 0.00070 -0.00229 -0.00159 2.51956 R6 2.04221 0.00017 0.00001 0.00042 0.00043 2.04264 R7 2.04149 -0.00001 0.00004 0.00000 0.00005 2.04153 R8 2.04244 0.00005 0.00010 0.00029 0.00040 2.04284 R9 2.04172 -0.00015 0.00017 -0.00016 0.00002 2.04174 A1 1.99620 0.00017 -0.00019 -0.00041 -0.00061 1.99560 A2 2.11414 0.00083 -0.00054 0.00412 0.00357 2.11771 A3 2.17262 -0.00099 0.00069 -0.00355 -0.00286 2.16976 A4 1.99631 0.00019 -0.00051 -0.00080 -0.00131 1.99499 A5 2.17206 -0.00091 0.00075 -0.00315 -0.00240 2.16966 A6 2.11469 0.00073 -0.00024 0.00400 0.00376 2.11845 A7 2.15688 -0.00026 0.00019 -0.00175 -0.00157 2.15530 A8 2.14931 0.00023 -0.00004 0.00130 0.00124 2.15055 A9 1.97687 0.00004 -0.00013 0.00060 0.00045 1.97732 A10 2.15658 -0.00027 0.00024 -0.00156 -0.00132 2.15526 A11 2.14940 0.00019 -0.00012 0.00160 0.00148 2.15088 A12 1.97716 0.00008 -0.00011 -0.00003 -0.00014 1.97702 D1 0.78506 0.00013 0.00296 -0.00746 -0.00451 0.78055 D2 -2.33977 0.00002 0.00264 -0.01048 -0.00783 -2.34761 D3 -2.33409 -0.00017 0.00539 -0.01606 -0.01067 -2.34475 D4 0.82427 -0.00028 0.00508 -0.01907 -0.01399 0.81028 D5 -3.11421 -0.00064 0.00020 -0.01715 -0.01696 -3.13117 D6 0.00903 -0.00006 0.00216 -0.00590 -0.00374 0.00529 D7 0.00349 -0.00033 -0.00237 -0.00807 -0.01044 -0.00695 D8 3.12673 0.00025 -0.00040 0.00318 0.00277 3.12950 D9 0.00291 -0.00022 -0.00615 -0.00556 -0.01171 -0.00879 D10 3.13456 -0.00007 -0.00420 -0.00462 -0.00882 3.12573 D11 -3.12084 -0.00033 -0.00648 -0.00872 -0.01521 -3.13604 D12 0.01081 -0.00018 -0.00454 -0.00778 -0.01232 -0.00152 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.039812 0.001800 NO RMS Displacement 0.011898 0.001200 NO Predicted change in Energy=-2.589077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045193 0.725997 0.533531 2 1 0 0.419042 1.147476 1.430793 3 6 0 -0.163015 -0.739336 0.543646 4 1 0 -0.526409 -1.155584 1.488540 5 6 0 -0.473676 1.507738 -0.457910 6 1 0 -0.944987 1.129857 -1.354266 7 1 0 -0.387671 2.584524 -0.441932 8 6 0 0.151946 -1.525796 -0.485893 9 1 0 0.518246 -1.152026 -1.431795 10 1 0 0.071909 -2.602813 -0.454547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094641 0.000000 3 C 1.470097 2.164689 0.000000 4 H 2.164245 2.490240 1.094597 0.000000 5 C 1.333294 2.119890 2.479711 3.299202 0.000000 6 H 2.129908 3.101200 2.776226 3.671511 1.080917 7 H 2.126721 2.494593 3.474173 4.211220 1.080333 8 C 2.479649 3.300213 1.333293 2.120285 3.097502 9 H 2.776137 3.673140 2.129976 3.101560 3.001118 10 H 3.474332 4.211849 2.126999 2.495605 4.146602 6 7 8 9 10 6 H 0.000000 7 H 1.805273 0.000000 8 C 3.001638 4.145823 0.000000 9 H 2.711835 3.970178 1.081023 0.000000 10 H 3.971952 5.207671 1.080441 1.805274 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 -0.717877 0.538139 -0.157934 2 1 0 -1.077372 1.460899 -0.624321 3 6 0 0.717952 0.538269 0.157627 4 1 0 1.076197 1.460429 0.626053 5 6 0 -1.545178 -0.473872 0.104895 6 1 0 -1.229841 -1.396021 0.572427 7 1 0 -2.600484 -0.450624 -0.125121 8 6 0 1.545223 -0.473891 -0.104718 9 1 0 1.229463 -1.396995 -0.570321 10 1 0 2.601317 -0.449556 0.122059 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6861030 5.5517264 4.6082856 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 70.5834443114 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000457 0.000123 Ang= 0.05 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) = 0.464586613643E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0035 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 0.000061825 0.000712670 0.000361965 2 1 -0.000024258 -0.000248998 -0.000210013 3 6 -0.000261709 -0.000639729 0.000314844 4 1 0.000168990 0.000156050 -0.000168372 5 6 0.000203932 -0.000117000 -0.000139075 6 1 -0.000041044 -0.000065125 -0.000055549 7 1 -0.000101946 -0.000082276 -0.000001173 8 6 -0.000053297 0.000073715 -0.000080134 9 1 0.000078975 0.000054491 0.000008845 10 1 -0.000031467 0.000156202 -0.000031339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712670 RMS 0.000227941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508422 RMS 0.000184085 Search for a local minimum. Step number 26 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 23 24 25 26 DE= -2.72D-05 DEPred=-2.59D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 1.2736D+00 1.1513D-01 Trust test= 1.05D+00 RLast= 3.84D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00095 0.01767 0.01973 0.02194 0.02459 Eigenvalues --- 0.03183 0.04273 0.13665 0.15606 0.16005 Eigenvalues --- 0.16022 0.16081 0.16283 0.19846 0.22070 Eigenvalues --- 0.34334 0.34613 0.35895 0.35914 0.35964 Eigenvalues --- 0.36071 0.41506 0.62465 0.68886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-2.86850343D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24325 -0.21695 -0.15858 0.13228 Iteration 1 RMS(Cart)= 0.01607780 RMS(Int)= 0.00009636 Iteration 2 RMS(Cart)= 0.00012225 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 -0.00028 -0.00002 -0.00099 -0.00101 2.06756 R2 2.77808 0.00021 0.00039 0.00055 0.00094 2.77902 R3 2.51956 -0.00003 0.00003 0.00014 0.00016 2.51972 R4 2.06849 -0.00026 -0.00016 -0.00073 -0.00089 2.06760 R5 2.51956 -0.00009 -0.00099 0.00146 0.00047 2.52003 R6 2.04264 0.00009 0.00009 0.00022 0.00032 2.04295 R7 2.04153 -0.00009 -0.00003 -0.00026 -0.00029 2.04124 R8 2.04284 0.00004 -0.00002 0.00020 0.00018 2.04302 R9 2.04174 -0.00015 -0.00018 -0.00028 -0.00046 2.04128 A1 1.99560 0.00010 0.00003 0.00018 0.00020 1.99580 A2 2.11771 0.00040 0.00098 0.00129 0.00227 2.11999 A3 2.16976 -0.00050 -0.00094 -0.00148 -0.00243 2.16732 A4 1.99499 0.00018 0.00023 0.00035 0.00058 1.99558 A5 2.16966 -0.00051 -0.00092 -0.00137 -0.00230 2.16737 A6 2.11845 0.00032 0.00070 0.00103 0.00173 2.12017 A7 2.15530 -0.00008 -0.00041 -0.00002 -0.00044 2.15487 A8 2.15055 0.00008 0.00026 0.00035 0.00060 2.15115 A9 1.97732 0.00000 0.00017 -0.00035 -0.00019 1.97713 A10 2.15526 -0.00007 -0.00041 -0.00005 -0.00046 2.15481 A11 2.15088 0.00005 0.00040 -0.00013 0.00027 2.15115 A12 1.97702 0.00003 0.00000 0.00019 0.00019 1.97721 D1 0.78055 0.00000 -0.01260 -0.01311 -0.02571 0.75484 D2 -2.34761 0.00000 -0.01294 -0.01371 -0.02666 -2.37427 D3 -2.34475 -0.00008 -0.01657 -0.01230 -0.02886 -2.37361 D4 0.81028 -0.00008 -0.01691 -0.01291 -0.02981 0.78046 D5 -3.13117 -0.00003 -0.00409 0.00162 -0.00247 -3.13364 D6 0.00529 -0.00011 -0.00223 -0.00462 -0.00686 -0.00157 D7 -0.00695 0.00005 0.00011 0.00076 0.00088 -0.00607 D8 3.12950 -0.00003 0.00197 -0.00548 -0.00351 3.12600 D9 -0.00879 0.00007 0.00358 -0.00026 0.00333 -0.00547 D10 3.12573 0.00005 0.00238 0.00079 0.00317 3.12890 D11 -3.13604 0.00006 0.00322 -0.00090 0.00232 -3.13372 D12 -0.00152 0.00004 0.00202 0.00014 0.00216 0.00065 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.041527 0.001800 NO RMS Displacement 0.016074 0.001200 NO Predicted change in Energy=-5.031433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048336 0.726688 0.539066 2 1 0 0.402862 1.151034 1.440964 3 6 0 -0.159205 -0.739688 0.548881 4 1 0 -0.507489 -1.159215 1.497462 5 6 0 -0.466627 1.502832 -0.461202 6 1 0 -0.923012 1.118922 -1.362906 7 1 0 -0.390390 2.580220 -0.446630 8 6 0 0.145121 -1.520986 -0.488082 9 1 0 0.498484 -1.141637 -1.436788 10 1 0 0.068784 -2.598134 -0.460599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094106 0.000000 3 C 1.470594 2.164847 0.000000 4 H 2.164711 2.483784 1.094126 0.000000 5 C 1.333381 2.120851 2.478644 3.305228 0.000000 6 H 2.129884 3.101719 2.773583 3.680254 1.081085 7 H 2.127011 2.496964 3.473655 4.216228 1.080180 8 C 2.478810 3.305653 1.333541 2.121123 3.085197 9 H 2.773743 3.680616 2.130023 3.101953 2.979333 10 H 3.473829 4.217085 2.127169 2.497315 4.135770 6 7 8 9 10 6 H 0.000000 7 H 1.805171 0.000000 8 C 2.979151 4.136228 0.000000 9 H 2.671373 3.952559 1.081117 0.000000 10 H 3.951496 5.198691 1.080199 1.805262 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 -0.719352 0.542621 -0.152760 2 1 0 -1.084553 1.469302 -0.605484 3 6 0 0.719196 0.542801 0.152572 4 1 0 1.083830 1.469465 0.605836 5 6 0 -1.539089 -0.477635 0.102219 6 1 0 -1.214654 -1.404318 0.554706 7 1 0 -2.596835 -0.456310 -0.115737 8 6 0 1.539317 -0.477365 -0.102365 9 1 0 1.215178 -1.403963 -0.555316 10 1 0 2.596598 -0.456706 0.118000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5324999 5.5898440 4.6156874 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 70.6062475926 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000626 -0.000020 Ang= -0.07 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) = 0.464528000773E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 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 0.000165256 0.000136472 0.000128187 2 1 -0.000106449 -0.000040234 -0.000098427 3 6 -0.000072811 -0.000255856 -0.000028921 4 1 0.000101855 0.000024814 -0.000137916 5 6 -0.000109842 0.000037627 0.000042050 6 1 -0.000016633 -0.000008617 -0.000016762 7 1 0.000079192 -0.000032080 -0.000046664 8 6 -0.000081070 0.000089850 0.000146428 9 1 0.000035955 -0.000000347 0.000016614 10 1 0.000004546 0.000048370 -0.000004588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255856 RMS 0.000091654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213250 RMS 0.000064324 Search for a local minimum. Step number 27 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 23 24 25 26 27 DE= -5.86D-06 DEPred=-5.03D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 1.2736D+00 1.7010D-01 Trust test= 1.16D+00 RLast= 5.67D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00086 0.01822 0.02182 0.02198 0.02589 Eigenvalues --- 0.03252 0.04270 0.12382 0.15644 0.16005 Eigenvalues --- 0.16027 0.16074 0.16284 0.18176 0.22067 Eigenvalues --- 0.34276 0.34338 0.35832 0.35913 0.35938 Eigenvalues --- 0.36055 0.41485 0.62499 0.69513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.09292864D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88124 0.18190 -0.07387 -0.04117 0.05189 Iteration 1 RMS(Cart)= 0.00206233 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06756 -0.00014 0.00011 -0.00049 -0.00039 2.06717 R2 2.77902 0.00009 -0.00001 0.00030 0.00028 2.77930 R3 2.51972 0.00003 0.00005 -0.00002 0.00003 2.51975 R4 2.06760 -0.00016 0.00004 -0.00048 -0.00043 2.06716 R5 2.52003 -0.00021 -0.00032 -0.00002 -0.00034 2.51969 R6 2.04295 0.00002 -0.00001 0.00009 0.00008 2.04303 R7 2.04124 -0.00003 0.00003 -0.00011 -0.00008 2.04116 R8 2.04302 0.00000 -0.00004 0.00008 0.00004 2.04306 R9 2.04128 -0.00005 -0.00001 -0.00012 -0.00013 2.04115 A1 1.99580 0.00004 -0.00001 0.00023 0.00022 1.99602 A2 2.11999 0.00002 -0.00018 0.00034 0.00017 2.12015 A3 2.16732 -0.00006 0.00020 -0.00058 -0.00038 2.16694 A4 1.99558 0.00007 0.00005 0.00029 0.00034 1.99592 A5 2.16737 -0.00006 0.00017 -0.00056 -0.00039 2.16698 A6 2.12017 -0.00001 -0.00023 0.00026 0.00003 2.12021 A7 2.15487 -0.00001 0.00001 -0.00010 -0.00010 2.15477 A8 2.15115 0.00001 -0.00004 0.00013 0.00009 2.15124 A9 1.97713 0.00000 0.00004 -0.00002 0.00002 1.97715 A10 2.15481 -0.00001 0.00000 -0.00001 0.00000 2.15480 A11 2.15115 0.00001 0.00004 0.00014 0.00018 2.15133 A12 1.97721 0.00000 -0.00005 -0.00013 -0.00018 1.97703 D1 0.75484 -0.00002 -0.00452 0.00046 -0.00406 0.75078 D2 -2.37427 0.00001 -0.00440 0.00127 -0.00312 -2.37739 D3 -2.37361 -0.00002 -0.00538 0.00124 -0.00414 -2.37776 D4 0.78046 0.00001 -0.00526 0.00205 -0.00321 0.77726 D5 -3.13364 0.00001 -0.00067 0.00142 0.00074 -3.13289 D6 -0.00157 0.00008 0.00047 0.00223 0.00269 0.00112 D7 -0.00607 0.00001 0.00025 0.00059 0.00083 -0.00524 D8 3.12600 0.00008 0.00138 0.00139 0.00278 3.12877 D9 -0.00547 0.00002 0.00115 -0.00049 0.00066 -0.00480 D10 3.12890 -0.00001 0.00073 -0.00079 -0.00007 3.12883 D11 -3.13372 0.00005 0.00128 0.00038 0.00166 -3.13206 D12 0.00065 0.00001 0.00085 0.00007 0.00093 0.00157 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-5.212101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049079 0.726748 0.539855 2 1 0 0.400320 1.151493 1.442213 3 6 0 -0.159095 -0.739844 0.549480 4 1 0 -0.504713 -1.160126 1.498438 5 6 0 -0.466320 1.502241 -0.461378 6 1 0 -0.921611 1.117610 -1.363378 7 1 0 -0.388704 2.579504 -0.448195 8 6 0 0.144187 -1.520192 -0.488273 9 1 0 0.496431 -1.140043 -1.437099 10 1 0 0.068776 -2.597355 -0.461498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093901 0.000000 3 C 1.470745 2.164966 0.000000 4 H 2.164897 2.483109 1.093896 0.000000 5 C 1.333397 2.120790 2.478541 3.306139 0.000000 6 H 2.129878 3.101611 2.773192 3.681288 1.081126 7 H 2.127038 2.497082 3.473636 4.217543 1.080136 8 C 2.478535 3.306098 1.333362 2.120787 3.083592 9 H 2.773236 3.681144 2.129876 3.101624 2.976673 10 H 3.473652 4.217571 2.127052 2.497172 4.134370 6 7 8 9 10 6 H 0.000000 7 H 1.805182 0.000000 8 C 2.976530 4.134378 0.000000 9 H 2.667072 3.949231 1.081138 0.000000 10 H 3.949078 5.197051 1.080132 1.805116 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 -0.719475 0.543239 -0.152060 2 1 0 -1.085372 1.470278 -0.602990 3 6 0 0.719474 0.543217 0.152103 4 1 0 1.085367 1.470407 0.602716 5 6 0 -1.538415 -0.477866 0.102160 6 1 0 -1.213062 -1.404780 0.553613 7 1 0 -2.595900 -0.457806 -0.116971 8 6 0 1.538403 -0.477852 -0.102114 9 1 0 1.213167 -1.404636 -0.553947 10 1 0 2.595879 -0.457893 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155936 5.5947072 4.6169947 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 70.6105561160 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000083 0.000040 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) = 0.464522924244E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 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 0.000077810 0.000019328 0.000065371 2 1 -0.000048051 -0.000012076 -0.000042351 3 6 -0.000054112 0.000009930 0.000121805 4 1 0.000019362 0.000004634 -0.000052769 5 6 0.000004446 0.000023973 -0.000023790 6 1 -0.000022721 0.000005867 0.000000081 7 1 -0.000000049 -0.000008477 -0.000005546 8 6 0.000028357 -0.000047900 -0.000058885 9 1 0.000000100 -0.000000781 -0.000005107 10 1 -0.000005141 0.000005502 0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121805 RMS 0.000038496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079450 RMS 0.000023194 Search for a local minimum. Step number 28 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 23 24 25 26 27 28 DE= -5.08D-07 DEPred=-5.21D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 8.67D-03 DXMaxT set to 7.57D-01 ITU= 0 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00090 0.01844 0.02052 0.02208 0.02532 Eigenvalues --- 0.03374 0.04708 0.12548 0.15671 0.16005 Eigenvalues --- 0.16028 0.16039 0.16254 0.17314 0.22073 Eigenvalues --- 0.32446 0.34342 0.35847 0.35916 0.35934 Eigenvalues --- 0.36056 0.41383 0.62564 0.74999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.07989638D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08601 -0.07285 -0.03517 0.01816 0.00385 Iteration 1 RMS(Cart)= 0.00027645 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 -0.00006 -0.00005 -0.00015 -0.00020 2.06697 R2 2.77930 0.00003 -0.00003 0.00010 0.00007 2.77938 R3 2.51975 0.00004 0.00001 0.00006 0.00007 2.51982 R4 2.06716 -0.00005 -0.00005 -0.00014 -0.00019 2.06697 R5 2.51969 0.00008 0.00003 0.00007 0.00010 2.51979 R6 2.04303 0.00001 0.00000 0.00003 0.00003 2.04306 R7 2.04116 -0.00001 -0.00001 -0.00002 -0.00003 2.04113 R8 2.04306 0.00000 0.00000 0.00001 0.00001 2.04306 R9 2.04115 -0.00001 -0.00002 -0.00001 -0.00003 2.04112 A1 1.99602 0.00001 0.00003 0.00008 0.00011 1.99613 A2 2.12015 -0.00001 -0.00007 0.00007 0.00000 2.12015 A3 2.16694 -0.00001 0.00003 -0.00015 -0.00012 2.16682 A4 1.99592 0.00002 0.00006 0.00013 0.00020 1.99611 A5 2.16698 -0.00001 0.00002 -0.00016 -0.00014 2.16684 A6 2.12021 -0.00001 -0.00009 0.00003 -0.00005 2.12015 A7 2.15477 0.00001 0.00003 0.00000 0.00003 2.15480 A8 2.15124 0.00000 -0.00002 0.00004 0.00002 2.15126 A9 1.97715 -0.00001 -0.00002 -0.00004 -0.00006 1.97710 A10 2.15480 0.00001 0.00003 -0.00001 0.00002 2.15482 A11 2.15133 -0.00001 -0.00002 -0.00001 -0.00003 2.15130 A12 1.97703 0.00000 -0.00002 0.00002 0.00001 1.97704 D1 0.75078 -0.00001 -0.00110 0.00104 -0.00006 0.75072 D2 -2.37739 -0.00001 -0.00095 0.00092 -0.00003 -2.37742 D3 -2.37776 0.00001 -0.00099 0.00130 0.00031 -2.37745 D4 0.77726 0.00001 -0.00084 0.00118 0.00034 0.77759 D5 -3.13289 0.00002 0.00042 0.00034 0.00076 -3.13213 D6 0.00112 0.00001 0.00030 0.00025 0.00055 0.00167 D7 -0.00524 0.00001 0.00031 0.00006 0.00037 -0.00487 D8 3.12877 0.00000 0.00018 -0.00003 0.00016 3.12893 D9 -0.00480 0.00000 0.00032 -0.00026 0.00006 -0.00475 D10 3.12883 0.00000 0.00021 0.00002 0.00023 3.12906 D11 -3.13206 0.00000 0.00047 -0.00038 0.00009 -3.13197 D12 0.00157 0.00000 0.00036 -0.00011 0.00026 0.00183 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.944234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0939 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3633 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4758 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1566 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3578 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1588 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4789 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.4592 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.2569 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2826 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4611 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2619 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0167 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -136.2144 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -136.2354 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 44.5335 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.5014 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0644 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -0.3003 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 179.2655 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) -0.2752 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 179.2688 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -179.4539 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049079 0.726748 0.539855 2 1 0 0.400320 1.151493 1.442213 3 6 0 -0.159095 -0.739844 0.549480 4 1 0 -0.504713 -1.160126 1.498438 5 6 0 -0.466320 1.502241 -0.461378 6 1 0 -0.921611 1.117610 -1.363378 7 1 0 -0.388704 2.579504 -0.448195 8 6 0 0.144187 -1.520192 -0.488273 9 1 0 0.496431 -1.140043 -1.437099 10 1 0 0.068776 -2.597355 -0.461498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093901 0.000000 3 C 1.470745 2.164966 0.000000 4 H 2.164897 2.483109 1.093896 0.000000 5 C 1.333397 2.120790 2.478541 3.306139 0.000000 6 H 2.129878 3.101611 2.773192 3.681288 1.081126 7 H 2.127038 2.497082 3.473636 4.217543 1.080136 8 C 2.478535 3.306098 1.333362 2.120787 3.083592 9 H 2.773236 3.681144 2.129876 3.101624 2.976673 10 H 3.473652 4.217571 2.127052 2.497172 4.134370 6 7 8 9 10 6 H 0.000000 7 H 1.805182 0.000000 8 C 2.976530 4.134378 0.000000 9 H 2.667072 3.949231 1.081138 0.000000 10 H 3.949078 5.197051 1.080132 1.805116 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 -0.719475 0.543239 -0.152060 2 1 0 -1.085372 1.470278 -0.602990 3 6 0 0.719474 0.543217 0.152103 4 1 0 1.085367 1.470407 0.602716 5 6 0 -1.538415 -0.477866 0.102160 6 1 0 -1.213062 -1.404780 0.553613 7 1 0 -2.595900 -0.457806 -0.116971 8 6 0 1.538403 -0.477852 -0.102114 9 1 0 1.213167 -1.404636 -0.553947 10 1 0 2.595879 -0.457893 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155936 5.5947072 4.6169947 ********************************************************************** 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 -- -1.03431 -0.94202 -0.80283 -0.68308 -0.61423 Alpha occ. eigenvalues -- -0.54483 -0.53670 -0.47183 -0.43498 -0.41335 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06362 0.15999 0.19572 0.21082 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23588 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80283 -0.68308 -0.61423 1 1 C 1S 0.50837 0.32408 -0.28404 0.30966 0.00227 2 1PX 0.05423 -0.22630 -0.23249 -0.14601 0.29112 3 1PY -0.08926 -0.10316 -0.23132 0.13394 -0.30508 4 1PZ 0.03965 0.01368 0.01213 -0.12946 0.11779 5 2 H 1S 0.18132 0.13797 -0.19872 0.27751 -0.26565 6 3 C 1S 0.50841 -0.32402 -0.28406 -0.30963 0.00224 7 1PX -0.05419 -0.22631 0.23248 -0.14601 -0.29115 8 1PY -0.08927 0.10315 -0.23134 -0.13391 -0.30511 9 1PZ -0.03967 0.01369 -0.01212 -0.12943 -0.11776 10 4 H 1S 0.18133 -0.13794 -0.19875 -0.27746 -0.26568 11 5 C 1S 0.36780 0.47761 0.37310 -0.22775 -0.04135 12 1PX 0.11687 0.02859 -0.10600 0.12954 0.34820 13 1PY 0.10336 0.09707 -0.13103 0.29634 -0.14098 14 1PZ -0.02202 -0.02763 0.01879 -0.11753 0.09451 15 6 H 1S 0.14537 0.17417 0.22754 -0.26519 0.14756 16 7 H 1S 0.12215 0.21094 0.22883 -0.17466 -0.25334 17 8 C 1S 0.36785 -0.47757 0.37310 0.22772 -0.04133 18 1PX -0.11687 0.02857 0.10602 0.12958 -0.34817 19 1PY 0.10339 -0.09707 -0.13105 -0.29633 -0.14099 20 1PZ 0.02201 -0.02761 -0.01882 -0.11756 -0.09454 21 9 H 1S 0.14538 -0.17415 0.22755 0.26518 0.14756 22 10 H 1S 0.12216 -0.21092 0.22884 0.17468 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53670 -0.47183 -0.43498 -0.41335 1 1 C 1S 0.00866 0.05359 -0.08174 -0.05079 0.02553 2 1PX -0.31055 -0.04406 -0.06025 -0.40067 -0.08566 3 1PY -0.30611 -0.24152 -0.20666 0.14827 0.32695 4 1PZ 0.00012 0.24769 0.25041 -0.11132 0.38959 5 2 H 1S -0.11278 -0.17844 -0.25746 0.23380 0.14576 6 3 C 1S 0.00869 -0.05356 0.08177 -0.05072 -0.02556 7 1PX 0.31056 -0.04383 -0.06042 0.40075 -0.08520 8 1PY -0.30637 0.24129 0.20662 0.14882 -0.32668 9 1PZ -0.00024 0.24767 0.25021 0.11096 0.38987 10 4 H 1S -0.11297 0.17834 0.25730 0.23413 -0.14543 11 5 C 1S -0.01899 0.01254 0.01538 0.00807 -0.04582 12 1PX 0.15622 0.44855 -0.19226 0.31094 -0.14243 13 1PY 0.40277 0.07137 0.38457 -0.11581 0.06651 14 1PZ -0.16548 0.15109 -0.08550 0.12680 0.42754 15 6 H 1S -0.27104 0.09246 -0.31052 0.21696 0.04686 16 7 H 1S -0.09512 -0.32552 0.17140 -0.27256 0.01809 17 8 C 1S -0.01895 -0.01255 -0.01536 0.00800 0.04586 18 1PX -0.15661 0.44845 -0.19210 -0.31080 -0.14284 19 1PY 0.40279 -0.07105 -0.38443 -0.11590 -0.06685 20 1PZ 0.16547 0.15127 -0.08564 -0.12742 0.42745 21 9 H 1S -0.27097 -0.09271 0.31041 0.21716 -0.04656 22 10 H 1S -0.09538 0.32548 -0.17126 -0.27260 -0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06362 0.15999 0.19572 1 1 C 1S -0.00542 -0.00907 0.00681 0.27186 -0.03619 2 1PX -0.07224 0.08601 0.09139 0.57613 -0.04498 3 1PY 0.11070 -0.16865 -0.21610 -0.02113 -0.35061 4 1PZ 0.41747 -0.41349 -0.49321 0.12126 0.20127 5 2 H 1S -0.06043 -0.04687 0.06019 0.05925 0.39851 6 3 C 1S -0.00550 0.00902 0.00686 -0.27184 -0.03632 7 1PX 0.07223 0.08599 -0.09136 0.57613 0.04509 8 1PY 0.11052 0.16857 -0.21603 0.02122 -0.35061 9 1PZ -0.41745 -0.41347 0.49331 0.12128 -0.20114 10 4 H 1S -0.06052 0.04695 0.06010 -0.05935 0.39853 11 5 C 1S 0.02269 0.02399 -0.03298 -0.00372 -0.08183 12 1PX -0.07037 -0.07655 -0.10617 0.13606 -0.01748 13 1PY 0.23442 0.23095 0.13187 -0.00097 -0.29733 14 1PZ 0.49399 0.48075 0.41001 0.03061 0.09015 15 6 H 1S -0.00848 0.00151 -0.00267 -0.09532 -0.25136 16 7 H 1S -0.01043 -0.00731 0.01035 0.21666 0.08784 17 8 C 1S 0.02267 -0.02395 -0.03303 0.00374 -0.08176 18 1PX 0.07043 -0.07659 0.10624 0.13606 0.01747 19 1PY 0.23460 -0.23104 0.13198 0.00100 -0.29728 20 1PZ -0.49382 0.48065 -0.41001 0.03068 -0.09025 21 9 H 1S -0.00856 -0.00158 -0.00259 0.09538 -0.25141 22 10 H 1S -0.01039 0.00732 0.01034 -0.21670 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.24602 0.39063 0.26596 -0.04310 -0.23227 2 1PX -0.04780 -0.15212 -0.17580 -0.22240 0.20522 3 1PY -0.29842 -0.22589 -0.14637 0.12015 0.03912 4 1PZ 0.07872 0.03281 0.04447 -0.08806 0.00875 5 2 H 1S 0.43748 -0.14983 -0.10851 -0.14908 0.18380 6 3 C 1S 0.24609 -0.39001 0.26675 0.04294 -0.23229 7 1PX -0.04773 -0.15170 0.17615 -0.22248 -0.20534 8 1PY 0.29836 0.22558 -0.14702 -0.12041 0.03902 9 1PZ 0.07853 0.03276 -0.04462 -0.08820 -0.00877 10 4 H 1S -0.43745 0.14951 -0.10864 0.14941 0.18392 11 5 C 1S 0.07984 -0.19028 -0.09196 -0.17756 0.40702 12 1PX 0.08003 -0.22691 -0.44233 0.37070 -0.11919 13 1PY -0.18175 -0.36156 -0.12643 -0.07857 0.09256 14 1PZ 0.10725 0.11604 -0.04468 0.10370 -0.05669 15 6 H 1S -0.30198 -0.13419 0.13404 -0.08321 -0.15052 16 7 H 1S 0.04491 -0.02392 -0.34991 0.45980 -0.39256 17 8 C 1S -0.07990 0.19006 -0.09239 0.17711 0.40704 18 1PX 0.08021 -0.22592 0.44279 0.37076 0.11934 19 1PY 0.18167 0.36128 -0.12734 0.07892 0.09265 20 1PZ 0.10740 0.11617 0.04443 0.10391 0.05673 21 9 H 1S 0.30208 0.13453 0.13363 0.08386 -0.15040 22 10 H 1S -0.04505 0.02315 -0.34993 -0.45959 -0.39272 21 22 V V Eigenvalues -- 0.23588 0.24263 1 1 C 1S -0.17856 -0.01323 2 1PX 0.11211 -0.02103 3 1PY -0.15718 -0.28337 4 1PZ 0.10930 0.08046 5 2 H 1S 0.27913 0.20723 6 3 C 1S -0.17868 0.01317 7 1PX -0.11179 -0.02108 8 1PY -0.15714 0.28338 9 1PZ -0.10918 0.08043 10 4 H 1S 0.27903 -0.20719 11 5 C 1S -0.20210 -0.37810 12 1PX -0.07861 -0.06690 13 1PY 0.30197 0.14908 14 1PZ -0.14595 -0.06860 15 6 H 1S 0.42540 0.40854 16 7 H 1S 0.02475 0.16867 17 8 C 1S -0.20241 0.37813 18 1PX 0.07807 -0.06681 19 1PY 0.30184 -0.14895 20 1PZ 0.14590 -0.06862 21 9 H 1S 0.42532 -0.40843 22 10 H 1S 0.02543 -0.16877 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01171 0.97877 3 1PY 0.05839 -0.02668 1.03802 4 1PZ -0.02507 0.00893 -0.03112 0.99009 5 2 H 1S 0.56270 -0.27289 0.68044 -0.32741 0.85876 6 3 C 1S 0.26148 0.46088 -0.02302 0.10647 -0.02064 7 1PX -0.46089 -0.63716 0.02247 -0.18284 0.02968 8 1PY -0.02302 -0.02247 0.09257 -0.01954 0.01340 9 1PZ -0.10647 -0.18286 0.01957 0.18124 -0.01624 10 4 H 1S -0.02064 -0.02967 0.01342 0.01624 -0.00242 11 5 C 1S 0.32543 -0.30039 -0.39592 0.09588 -0.00799 12 1PX 0.32349 -0.11406 -0.40483 -0.05703 -0.00464 13 1PY 0.38971 -0.39567 -0.19142 0.39912 -0.02170 14 1PZ -0.09243 -0.05573 0.40199 0.79998 0.01313 15 6 H 1S 0.00429 0.01144 0.01449 -0.00341 0.08892 16 7 H 1S -0.01424 -0.00120 0.00992 -0.00282 -0.02233 17 8 C 1S -0.00452 -0.01082 0.00786 -0.00458 0.03271 18 1PX 0.01840 0.02880 0.00176 0.02113 -0.04103 19 1PY 0.00051 -0.00664 -0.01068 -0.01217 0.00365 20 1PZ 0.01514 -0.00265 0.03008 -0.01010 0.07032 21 9 H 1S -0.01916 -0.02848 0.00013 -0.00391 0.00638 22 10 H 1S 0.05262 0.07810 -0.00601 0.01768 -0.01135 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.01171 0.97877 8 1PY 0.05839 0.02668 1.03801 9 1PZ 0.02509 0.00893 0.03114 0.99009 10 4 H 1S 0.56269 0.27289 0.68049 0.32730 0.85877 11 5 C 1S -0.00452 0.01082 0.00786 0.00458 0.03271 12 1PX -0.01840 0.02879 -0.00176 0.02113 0.04102 13 1PY 0.00051 0.00664 -0.01068 0.01218 0.00366 14 1PZ -0.01515 -0.00264 -0.03009 -0.01010 -0.07033 15 6 H 1S -0.01915 0.02847 0.00013 0.00392 0.00639 16 7 H 1S 0.05262 -0.07810 -0.00601 -0.01768 -0.01135 17 8 C 1S 0.32545 0.30039 -0.39595 -0.09581 -0.00799 18 1PX -0.32351 -0.11403 0.40484 -0.05712 0.00465 19 1PY 0.38968 0.39569 -0.19137 -0.39925 -0.02169 20 1PZ 0.09251 -0.05568 -0.40188 0.79995 -0.01317 21 9 H 1S 0.00429 -0.01144 0.01450 0.00337 0.08892 22 10 H 1S -0.01424 0.00120 0.00992 0.00281 -0.02234 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03935 1.09645 13 1PY -0.05134 -0.04587 1.06594 14 1PZ 0.00988 0.02892 -0.02953 1.04953 15 6 H 1S 0.55356 0.27018 -0.68650 0.34021 0.84622 16 7 H 1S 0.55679 -0.79042 0.04354 -0.17542 -0.00048 17 8 C 1S -0.01061 -0.01276 0.01817 0.03161 0.00229 18 1PX 0.01276 0.00767 0.00470 0.00010 -0.00958 19 1PY 0.01818 -0.00469 0.04758 0.09508 -0.00111 20 1PZ -0.03162 0.00009 -0.09504 -0.13950 0.00728 21 9 H 1S 0.00229 0.00958 -0.00110 -0.00728 0.01505 22 10 H 1S 0.00387 0.00205 -0.00699 -0.00999 -0.00279 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00387 1.11918 18 1PX -0.00205 0.03934 1.09646 19 1PY -0.00699 -0.05134 0.04588 1.06596 20 1PZ 0.00999 -0.00987 0.02893 0.02952 1.04953 21 9 H 1S -0.00279 0.55355 -0.27015 -0.68644 -0.34038 22 10 H 1S 0.00861 0.55679 0.79041 0.04350 0.17546 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85115 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03802 4 1PZ 0.00000 0.00000 0.00000 0.99009 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85876 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03801 9 1PZ 0.00000 0.00000 0.00000 0.99009 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06594 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00000 1.11918 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06596 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 0.84622 22 10 H 1S 0.00000 0.85115 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97877 3 1PY 1.03802 4 1PZ 0.99009 5 2 H 1S 0.85876 6 3 C 1S 1.10585 7 1PX 0.97877 8 1PY 1.03801 9 1PZ 0.99009 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06594 14 1PZ 1.04953 15 6 H 1S 0.84622 16 7 H 1S 0.85116 17 8 C 1S 1.11918 18 1PX 1.09646 19 1PY 1.06596 20 1PZ 1.04953 21 9 H 1S 0.84622 22 10 H 1S 0.85115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331113 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846224 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851157 0.000000 0.000000 0.000000 8 C 0.000000 4.331130 0.000000 0.000000 9 H 0.000000 0.000000 0.846224 0.000000 10 H 0.000000 0.000000 0.000000 0.851154 Mulliken charges: 1 1 C -0.112748 2 H 0.141236 3 C -0.112722 4 H 0.141235 5 C -0.331113 6 H 0.153776 7 H 0.148843 8 C -0.331130 9 H 0.153776 10 H 0.148846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028488 3 C 0.028513 5 C -0.028493 8 C -0.028508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1429 Z= -0.0006 Tot= 0.1429 N-N= 7.061055611598D+01 E-N=-1.143416437708D+02 KE=-1.311227366502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013618 2 O -0.942016 -0.919940 3 O -0.802833 -0.789246 4 O -0.683081 -0.673533 5 O -0.614226 -0.577719 6 O -0.544828 -0.475393 7 O -0.536696 -0.498299 8 O -0.471831 -0.460840 9 O -0.434976 -0.423349 10 O -0.413350 -0.383774 11 O -0.358998 -0.340425 12 V 0.019435 -0.241452 13 V 0.063619 -0.213455 14 V 0.159987 -0.164506 15 V 0.195724 -0.190228 16 V 0.210822 -0.215832 17 V 0.214473 -0.145098 18 V 0.217532 -0.160773 19 V 0.232866 -0.178377 20 V 0.233335 -0.205448 21 V 0.235884 -0.192388 22 V 0.242628 -0.195007 Total kinetic energy from orbitals=-1.311227366502D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|JEF15|01-Dec-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||butadiene2||0,1|C,-0.0490792002,0.7267482715,0.5398549337|H,0.40 03200244,1.1514934908,1.4422134693|C,-0.159095132,-0.739844246,0.54948 04066|H,-0.5047126198,-1.160126225,1.4984383209|C,-0.466320168,1.50224 06891,-0.4613783834|H,-0.9216108033,1.1176099595,-1.3633779293|H,-0.38 8704483,2.5795040423,-0.4481948058|C,0.1441866582,-1.520191764,-0.4882 727986|H,0.4964307919,-1.1400431164,-1.4370990884|H,0.0687763517,-2.59 73549617,-0.461498195||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=5.327e-009|RMSF=3.850e-005|Dipole=0.0033587,0.0001241,0.0561109| PG=C01 [X(C4H6)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 14:36:10 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.chk" ---------- butadiene2 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0490792002,0.7267482715,0.5398549337 H,0,0.4003200244,1.1514934908,1.4422134693 C,0,-0.159095132,-0.739844246,0.5494804066 H,0,-0.5047126198,-1.160126225,1.4984383209 C,0,-0.466320168,1.5022406891,-0.4613783834 H,0,-0.9216108033,1.1176099595,-1.3633779293 H,0,-0.388704483,2.5795040423,-0.4481948058 C,0,0.1441866582,-1.520191764,-0.4882727986 H,0,0.4964307919,-1.1400431164,-1.4370990884 H,0,0.0687763517,-2.5973549617,-0.461498195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4707 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3633 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4758 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.1566 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3578 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1588 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4789 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.4592 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.2569 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2826 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4611 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.2619 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2756 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 43.0167 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -136.2144 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -136.2354 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 44.5335 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.5014 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0644 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -0.3003 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 179.2655 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) -0.2752 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) 179.2688 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) -179.4539 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) 0.0901 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 -0.049079 0.726748 0.539855 2 1 0 0.400320 1.151493 1.442213 3 6 0 -0.159095 -0.739844 0.549480 4 1 0 -0.504713 -1.160126 1.498438 5 6 0 -0.466320 1.502241 -0.461378 6 1 0 -0.921611 1.117610 -1.363378 7 1 0 -0.388704 2.579504 -0.448195 8 6 0 0.144187 -1.520192 -0.488273 9 1 0 0.496431 -1.140043 -1.437099 10 1 0 0.068776 -2.597355 -0.461498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093901 0.000000 3 C 1.470745 2.164966 0.000000 4 H 2.164897 2.483109 1.093896 0.000000 5 C 1.333397 2.120790 2.478541 3.306139 0.000000 6 H 2.129878 3.101611 2.773192 3.681288 1.081126 7 H 2.127038 2.497082 3.473636 4.217543 1.080136 8 C 2.478535 3.306098 1.333362 2.120787 3.083592 9 H 2.773236 3.681144 2.129876 3.101624 2.976673 10 H 3.473652 4.217571 2.127052 2.497172 4.134370 6 7 8 9 10 6 H 0.000000 7 H 1.805182 0.000000 8 C 2.976530 4.134378 0.000000 9 H 2.667072 3.949231 1.081138 0.000000 10 H 3.949078 5.197051 1.080132 1.805116 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 -0.719475 0.543239 -0.152060 2 1 0 -1.085372 1.470278 -0.602990 3 6 0 0.719474 0.543217 0.152103 4 1 0 1.085367 1.470407 0.602716 5 6 0 -1.538415 -0.477866 0.102160 6 1 0 -1.213062 -1.404780 0.553613 7 1 0 -2.595900 -0.457806 -0.116971 8 6 0 1.538403 -0.477852 -0.102114 9 1 0 1.213167 -1.404636 -0.553947 10 1 0 2.595879 -0.457893 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155936 5.5947072 4.6169947 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359611163199 1.026573712250 -0.287351812801 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.051055246678 2.778423141062 -1.139486216338 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 C3 Shell 3 SP 6 bf 6 - 9 1.359608485848 1.026531251743 0.287433669045 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 H4 Shell 4 S 6 bf 10 - 10 2.051045687743 2.778665740986 1.138967289387 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 C5 Shell 5 SP 6 bf 11 - 14 -2.907183422720 -0.903035838862 0.193054217077 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 H6 Shell 6 S 6 bf 15 - 15 -2.292354176649 -2.654648579883 1.046176827607 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 16 - 16 -4.905539769932 -0.865127106794 -0.221042354497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907160887890 -0.903009539845 -0.192967363520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.292553532039 -2.654377593289 -1.046807810730 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905501246571 -0.865293113797 0.221180005765 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 70.6105561160 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: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex1\butadiene2.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) = 0.464522924244E-01 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- -1.03431 -0.94202 -0.80283 -0.68308 -0.61423 Alpha occ. eigenvalues -- -0.54483 -0.53670 -0.47183 -0.43498 -0.41335 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06362 0.15999 0.19572 0.21082 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23588 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80283 -0.68308 -0.61423 1 1 C 1S 0.50837 0.32408 -0.28404 0.30966 0.00227 2 1PX 0.05423 -0.22630 -0.23249 -0.14601 0.29112 3 1PY -0.08926 -0.10316 -0.23132 0.13394 -0.30508 4 1PZ 0.03965 0.01368 0.01213 -0.12946 0.11779 5 2 H 1S 0.18132 0.13797 -0.19872 0.27751 -0.26565 6 3 C 1S 0.50841 -0.32402 -0.28406 -0.30963 0.00224 7 1PX -0.05419 -0.22631 0.23248 -0.14601 -0.29115 8 1PY -0.08927 0.10315 -0.23134 -0.13391 -0.30511 9 1PZ -0.03967 0.01369 -0.01212 -0.12943 -0.11776 10 4 H 1S 0.18133 -0.13794 -0.19875 -0.27746 -0.26568 11 5 C 1S 0.36780 0.47761 0.37310 -0.22775 -0.04135 12 1PX 0.11687 0.02859 -0.10600 0.12954 0.34820 13 1PY 0.10336 0.09707 -0.13103 0.29634 -0.14098 14 1PZ -0.02202 -0.02763 0.01879 -0.11753 0.09451 15 6 H 1S 0.14537 0.17417 0.22754 -0.26519 0.14756 16 7 H 1S 0.12215 0.21094 0.22883 -0.17466 -0.25334 17 8 C 1S 0.36785 -0.47757 0.37310 0.22772 -0.04133 18 1PX -0.11687 0.02857 0.10602 0.12958 -0.34817 19 1PY 0.10339 -0.09707 -0.13105 -0.29633 -0.14099 20 1PZ 0.02201 -0.02761 -0.01882 -0.11756 -0.09454 21 9 H 1S 0.14538 -0.17415 0.22755 0.26518 0.14756 22 10 H 1S 0.12216 -0.21092 0.22884 0.17468 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53670 -0.47183 -0.43498 -0.41335 1 1 C 1S 0.00866 0.05359 -0.08174 -0.05079 0.02553 2 1PX -0.31055 -0.04406 -0.06025 -0.40067 -0.08566 3 1PY -0.30611 -0.24152 -0.20666 0.14827 0.32695 4 1PZ 0.00012 0.24769 0.25041 -0.11132 0.38959 5 2 H 1S -0.11278 -0.17844 -0.25746 0.23380 0.14576 6 3 C 1S 0.00869 -0.05356 0.08177 -0.05072 -0.02556 7 1PX 0.31056 -0.04383 -0.06042 0.40075 -0.08520 8 1PY -0.30637 0.24129 0.20662 0.14882 -0.32668 9 1PZ -0.00024 0.24767 0.25021 0.11096 0.38987 10 4 H 1S -0.11297 0.17834 0.25730 0.23413 -0.14543 11 5 C 1S -0.01899 0.01254 0.01538 0.00807 -0.04582 12 1PX 0.15622 0.44855 -0.19226 0.31094 -0.14243 13 1PY 0.40277 0.07137 0.38457 -0.11581 0.06651 14 1PZ -0.16548 0.15109 -0.08550 0.12680 0.42754 15 6 H 1S -0.27104 0.09246 -0.31052 0.21696 0.04686 16 7 H 1S -0.09512 -0.32552 0.17140 -0.27256 0.01809 17 8 C 1S -0.01895 -0.01255 -0.01536 0.00800 0.04586 18 1PX -0.15661 0.44845 -0.19210 -0.31080 -0.14284 19 1PY 0.40279 -0.07105 -0.38443 -0.11590 -0.06685 20 1PZ 0.16547 0.15127 -0.08564 -0.12742 0.42745 21 9 H 1S -0.27097 -0.09271 0.31041 0.21716 -0.04656 22 10 H 1S -0.09538 0.32548 -0.17126 -0.27260 -0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06362 0.15999 0.19572 1 1 C 1S -0.00542 -0.00907 0.00681 0.27186 -0.03619 2 1PX -0.07224 0.08601 0.09139 0.57613 -0.04498 3 1PY 0.11070 -0.16865 -0.21610 -0.02113 -0.35061 4 1PZ 0.41747 -0.41349 -0.49321 0.12126 0.20127 5 2 H 1S -0.06043 -0.04687 0.06019 0.05925 0.39851 6 3 C 1S -0.00550 0.00902 0.00686 -0.27184 -0.03632 7 1PX 0.07223 0.08599 -0.09136 0.57613 0.04509 8 1PY 0.11052 0.16857 -0.21603 0.02122 -0.35061 9 1PZ -0.41745 -0.41347 0.49331 0.12128 -0.20114 10 4 H 1S -0.06052 0.04695 0.06010 -0.05935 0.39853 11 5 C 1S 0.02269 0.02399 -0.03298 -0.00372 -0.08183 12 1PX -0.07037 -0.07655 -0.10617 0.13606 -0.01749 13 1PY 0.23442 0.23095 0.13187 -0.00097 -0.29733 14 1PZ 0.49399 0.48075 0.41001 0.03061 0.09015 15 6 H 1S -0.00848 0.00151 -0.00267 -0.09532 -0.25136 16 7 H 1S -0.01043 -0.00731 0.01035 0.21666 0.08784 17 8 C 1S 0.02267 -0.02395 -0.03303 0.00374 -0.08176 18 1PX 0.07043 -0.07659 0.10624 0.13606 0.01747 19 1PY 0.23460 -0.23104 0.13198 0.00100 -0.29728 20 1PZ -0.49382 0.48065 -0.41001 0.03068 -0.09025 21 9 H 1S -0.00856 -0.00158 -0.00259 0.09538 -0.25141 22 10 H 1S -0.01039 0.00732 0.01034 -0.21670 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.24602 0.39063 0.26596 -0.04310 -0.23227 2 1PX -0.04780 -0.15212 -0.17580 -0.22240 0.20522 3 1PY -0.29842 -0.22589 -0.14637 0.12015 0.03912 4 1PZ 0.07872 0.03281 0.04447 -0.08806 0.00875 5 2 H 1S 0.43748 -0.14983 -0.10851 -0.14908 0.18380 6 3 C 1S 0.24609 -0.39001 0.26675 0.04294 -0.23229 7 1PX -0.04773 -0.15170 0.17615 -0.22248 -0.20534 8 1PY 0.29836 0.22558 -0.14702 -0.12041 0.03902 9 1PZ 0.07853 0.03276 -0.04462 -0.08820 -0.00877 10 4 H 1S -0.43745 0.14951 -0.10864 0.14941 0.18392 11 5 C 1S 0.07984 -0.19028 -0.09196 -0.17756 0.40702 12 1PX 0.08003 -0.22691 -0.44233 0.37070 -0.11919 13 1PY -0.18175 -0.36156 -0.12643 -0.07857 0.09256 14 1PZ 0.10725 0.11604 -0.04468 0.10370 -0.05669 15 6 H 1S -0.30198 -0.13419 0.13404 -0.08321 -0.15052 16 7 H 1S 0.04491 -0.02392 -0.34991 0.45979 -0.39256 17 8 C 1S -0.07990 0.19006 -0.09239 0.17711 0.40704 18 1PX 0.08021 -0.22592 0.44279 0.37076 0.11934 19 1PY 0.18167 0.36128 -0.12734 0.07892 0.09265 20 1PZ 0.10740 0.11617 0.04443 0.10391 0.05673 21 9 H 1S 0.30208 0.13453 0.13363 0.08386 -0.15040 22 10 H 1S -0.04505 0.02315 -0.34993 -0.45959 -0.39272 21 22 V V Eigenvalues -- 0.23588 0.24263 1 1 C 1S -0.17856 -0.01323 2 1PX 0.11211 -0.02103 3 1PY -0.15718 -0.28337 4 1PZ 0.10930 0.08046 5 2 H 1S 0.27913 0.20723 6 3 C 1S -0.17868 0.01317 7 1PX -0.11179 -0.02108 8 1PY -0.15714 0.28338 9 1PZ -0.10918 0.08043 10 4 H 1S 0.27903 -0.20719 11 5 C 1S -0.20210 -0.37810 12 1PX -0.07861 -0.06690 13 1PY 0.30197 0.14908 14 1PZ -0.14595 -0.06860 15 6 H 1S 0.42540 0.40854 16 7 H 1S 0.02475 0.16867 17 8 C 1S -0.20241 0.37813 18 1PX 0.07807 -0.06681 19 1PY 0.30184 -0.14895 20 1PZ 0.14590 -0.06862 21 9 H 1S 0.42532 -0.40843 22 10 H 1S 0.02543 -0.16877 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01171 0.97877 3 1PY 0.05839 -0.02668 1.03802 4 1PZ -0.02507 0.00893 -0.03112 0.99009 5 2 H 1S 0.56270 -0.27289 0.68044 -0.32741 0.85876 6 3 C 1S 0.26148 0.46088 -0.02302 0.10647 -0.02064 7 1PX -0.46089 -0.63716 0.02247 -0.18284 0.02968 8 1PY -0.02302 -0.02247 0.09257 -0.01954 0.01340 9 1PZ -0.10647 -0.18286 0.01957 0.18124 -0.01624 10 4 H 1S -0.02064 -0.02967 0.01342 0.01624 -0.00242 11 5 C 1S 0.32543 -0.30039 -0.39592 0.09588 -0.00799 12 1PX 0.32349 -0.11406 -0.40483 -0.05703 -0.00464 13 1PY 0.38971 -0.39567 -0.19142 0.39912 -0.02170 14 1PZ -0.09243 -0.05573 0.40199 0.79998 0.01313 15 6 H 1S 0.00429 0.01144 0.01449 -0.00341 0.08892 16 7 H 1S -0.01424 -0.00120 0.00992 -0.00282 -0.02233 17 8 C 1S -0.00452 -0.01082 0.00786 -0.00458 0.03271 18 1PX 0.01840 0.02880 0.00176 0.02113 -0.04103 19 1PY 0.00051 -0.00664 -0.01068 -0.01217 0.00365 20 1PZ 0.01514 -0.00265 0.03008 -0.01010 0.07032 21 9 H 1S -0.01916 -0.02848 0.00013 -0.00391 0.00638 22 10 H 1S 0.05262 0.07810 -0.00601 0.01768 -0.01135 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.01171 0.97877 8 1PY 0.05839 0.02668 1.03801 9 1PZ 0.02509 0.00893 0.03114 0.99009 10 4 H 1S 0.56269 0.27289 0.68049 0.32730 0.85877 11 5 C 1S -0.00452 0.01082 0.00786 0.00458 0.03271 12 1PX -0.01840 0.02879 -0.00176 0.02113 0.04102 13 1PY 0.00051 0.00664 -0.01068 0.01218 0.00366 14 1PZ -0.01515 -0.00264 -0.03009 -0.01010 -0.07033 15 6 H 1S -0.01915 0.02847 0.00013 0.00392 0.00639 16 7 H 1S 0.05262 -0.07810 -0.00601 -0.01768 -0.01135 17 8 C 1S 0.32545 0.30039 -0.39595 -0.09581 -0.00799 18 1PX -0.32351 -0.11403 0.40484 -0.05712 0.00465 19 1PY 0.38968 0.39569 -0.19137 -0.39925 -0.02169 20 1PZ 0.09251 -0.05568 -0.40188 0.79995 -0.01317 21 9 H 1S 0.00429 -0.01144 0.01450 0.00337 0.08892 22 10 H 1S -0.01424 0.00120 0.00992 0.00281 -0.02234 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03935 1.09645 13 1PY -0.05134 -0.04587 1.06594 14 1PZ 0.00988 0.02892 -0.02953 1.04953 15 6 H 1S 0.55356 0.27018 -0.68650 0.34021 0.84622 16 7 H 1S 0.55679 -0.79042 0.04354 -0.17542 -0.00048 17 8 C 1S -0.01061 -0.01276 0.01817 0.03161 0.00229 18 1PX 0.01276 0.00767 0.00470 0.00010 -0.00958 19 1PY 0.01818 -0.00469 0.04758 0.09508 -0.00111 20 1PZ -0.03162 0.00009 -0.09504 -0.13950 0.00728 21 9 H 1S 0.00229 0.00958 -0.00110 -0.00728 0.01505 22 10 H 1S 0.00387 0.00205 -0.00699 -0.00999 -0.00279 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00387 1.11918 18 1PX -0.00205 0.03934 1.09646 19 1PY -0.00699 -0.05134 0.04588 1.06596 20 1PZ 0.00999 -0.00987 0.02893 0.02952 1.04953 21 9 H 1S -0.00279 0.55355 -0.27015 -0.68644 -0.34038 22 10 H 1S 0.00861 0.55679 0.79041 0.04350 0.17546 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85115 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03802 4 1PZ 0.00000 0.00000 0.00000 0.99009 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85876 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03801 9 1PZ 0.00000 0.00000 0.00000 0.99009 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06594 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00000 1.11918 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06596 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 0.84622 22 10 H 1S 0.00000 0.85115 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97877 3 1PY 1.03802 4 1PZ 0.99009 5 2 H 1S 0.85876 6 3 C 1S 1.10585 7 1PX 0.97877 8 1PY 1.03801 9 1PZ 0.99009 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06594 14 1PZ 1.04953 15 6 H 1S 0.84622 16 7 H 1S 0.85116 17 8 C 1S 1.11918 18 1PX 1.09646 19 1PY 1.06596 20 1PZ 1.04953 21 9 H 1S 0.84622 22 10 H 1S 0.85115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331113 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846224 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851157 0.000000 0.000000 0.000000 8 C 0.000000 4.331130 0.000000 0.000000 9 H 0.000000 0.000000 0.846224 0.000000 10 H 0.000000 0.000000 0.000000 0.851154 Mulliken charges: 1 1 C -0.112748 2 H 0.141236 3 C -0.112722 4 H 0.141235 5 C -0.331113 6 H 0.153776 7 H 0.148843 8 C -0.331130 9 H 0.153776 10 H 0.148846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028488 3 C 0.028513 5 C -0.028493 8 C -0.028508 APT charges: 1 1 C -0.085375 2 H 0.149125 3 C -0.085352 4 H 0.149127 5 C -0.427442 6 H 0.168136 7 H 0.195542 8 C -0.427466 9 H 0.168137 10 H 0.195550 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063750 3 C 0.063775 5 C -0.063764 8 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1429 Z= -0.0006 Tot= 0.1429 N-N= 7.061055611598D+01 E-N=-1.143416437679D+02 KE=-1.311227366552D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013618 2 O -0.942016 -0.919940 3 O -0.802833 -0.789246 4 O -0.683081 -0.673533 5 O -0.614226 -0.577719 6 O -0.544828 -0.475393 7 O -0.536696 -0.498299 8 O -0.471831 -0.460840 9 O -0.434976 -0.423349 10 O -0.413350 -0.383774 11 O -0.358998 -0.340425 12 V 0.019435 -0.241452 13 V 0.063619 -0.213455 14 V 0.159987 -0.164506 15 V 0.195724 -0.190228 16 V 0.210822 -0.215832 17 V 0.214473 -0.145098 18 V 0.217532 -0.160773 19 V 0.232866 -0.178377 20 V 0.233335 -0.205448 21 V 0.235884 -0.192388 22 V 0.242628 -0.195007 Total kinetic energy from orbitals=-1.311227366552D+01 Exact polarizability: 50.209 0.001 36.610 -3.198 0.000 11.217 Approx polarizability: 30.371 0.000 29.174 -1.592 0.000 7.182 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 --- -3.5993 -3.1078 -0.4433 0.1138 0.1931 2.5069 Low frequencies --- 78.2097 281.9335 431.4670 Diagonal vibrational polarizability: 1.8272158 2.9925022 5.6188754 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 -- 78.2089 281.9335 431.4670 Red. masses -- 1.6807 2.2353 1.3834 Frc consts -- 0.0061 0.1047 0.1517 IR Inten -- 0.2005 0.7297 7.4113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 2 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 0.05 0.07 0.07 4 1 0.15 0.17 -0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 5 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 6 1 0.17 -0.17 -0.39 0.38 0.11 0.22 -0.27 0.06 0.29 7 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 8 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 9 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 -0.27 -0.06 0.29 10 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 4 5 6 A A A Frequencies -- 601.6573 675.2570 915.4338 Red. masses -- 1.7108 1.3261 1.5078 Frc consts -- 0.3649 0.3562 0.7445 IR Inten -- 1.8373 0.5693 5.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 5 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 6 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.5771 973.2466 1038.7340 Red. masses -- 1.1661 1.3851 1.5464 Frc consts -- 0.6014 0.7730 0.9831 IR Inten -- 28.9950 4.7804 38.7378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 1 -0.20 0.19 0.54 -0.05 0.26 0.60 0.19 0.08 0.20 3 6 0.01 0.02 -0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 4 1 -0.20 -0.19 0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 5 6 0.01 0.00 0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 6 1 -0.15 0.05 0.22 0.00 0.10 0.20 0.34 0.20 0.09 7 1 0.06 0.03 -0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 8 6 0.01 0.00 0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 -0.15 -0.05 0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 0.06 -0.03 -0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1641 1046.8694 1136.9465 Red. masses -- 1.3422 1.3379 1.6123 Frc consts -- 0.8638 0.8639 1.2279 IR Inten -- 18.0514 134.8916 0.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 0.02 0.04 0.61 0.11 0.00 3 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 4 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 5 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 6 1 0.09 -0.19 -0.46 -0.13 0.17 0.46 0.27 0.12 0.00 7 1 0.09 -0.18 -0.43 -0.07 0.21 0.42 0.04 -0.04 -0.01 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 1259.5117 1286.0894 1328.6586 Red. masses -- 1.1424 1.3849 1.0875 Frc consts -- 1.0678 1.3496 1.1311 IR Inten -- 0.3133 0.2089 10.9249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 5 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 6 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 7 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5494 1778.6588 1789.7115 Red. masses -- 1.2729 8.4029 9.0927 Frc consts -- 1.3679 15.6627 17.1597 IR Inten -- 24.4933 2.3296 0.9394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 2 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 3 6 0.08 0.00 0.02 0.26 -0.33 -0.07 -0.38 0.29 0.05 4 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 5 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.28 0.07 6 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.10 -0.18 0.08 7 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 10 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 2721.4460 2723.5131 2746.2826 Red. masses -- 1.0801 1.0831 1.0831 Frc consts -- 4.7131 4.7336 4.8128 IR Inten -- 33.8011 0.0255 74.2074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 2 1 0.13 -0.33 0.16 -0.12 0.30 -0.14 0.19 -0.50 0.24 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 4 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 5 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 6 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.22 0.10 7 1 -0.38 -0.02 -0.07 0.42 0.02 0.08 0.30 0.01 0.05 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.30 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.3367 2784.5518 2790.5913 Red. masses -- 1.0855 1.0550 1.0544 Frc consts -- 4.8449 4.8195 4.8380 IR Inten -- 128.3578 140.8589 74.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.52 -0.25 0.01 -0.04 0.02 0.00 0.02 -0.01 3 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.52 0.25 0.01 0.04 0.02 0.00 0.02 0.01 5 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 6 1 -0.05 0.20 -0.09 0.15 -0.43 0.21 -0.15 0.43 -0.21 7 1 -0.25 -0.01 -0.05 -0.49 0.01 -0.10 0.49 -0.01 0.10 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.10 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.25 -0.01 0.05 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88061 322.58010 390.89090 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03258 0.26850 0.22158 Rotational constants (GHZ): 21.51559 5.59471 4.61699 Zero-point vibrational energy 206190.7 (Joules/Mol) 49.28076 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.53 405.64 620.78 865.65 971.54 (Kelvin) 1317.10 1346.09 1400.28 1494.50 1503.76 1506.21 1635.81 1812.15 1850.39 1911.64 1943.14 2559.09 2574.99 3915.55 3918.52 3951.28 3959.99 4006.34 4015.03 Zero-point correction= 0.078534 (Hartree/Particle) Thermal correction to Energy= 0.083450 Thermal correction to Enthalpy= 0.084394 Thermal correction to Gibbs Free Energy= 0.051319 Sum of electronic and zero-point Energies= 0.124986 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.366 16.166 69.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.205 7.855 Vibration 1 0.600 1.964 3.935 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248312D-23 -23.605003 -54.352528 Total V=0 0.329613D+13 12.518005 28.823771 Vib (Bot) 0.431878D-35 -35.364639 -81.430090 Vib (Bot) 1 0.263397D+01 0.420611 0.968493 Vib (Bot) 2 0.681243D+00 -0.166698 -0.383836 Vib (Bot) 3 0.403366D+00 -0.394300 -0.907910 Vib (Bot) 4 0.247758D+00 -0.605973 -1.395304 Vib (V=0) 0.573283D+01 0.758369 1.746209 Vib (V=0) 1 0.318101D+01 0.502565 1.157199 Vib (V=0) 2 0.134504D+01 0.128735 0.296423 Vib (V=0) 3 0.114242D+01 0.057826 0.133149 Vib (V=0) 4 0.105802D+01 0.024493 0.056397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368149D+05 4.566024 10.513658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077810 0.000019328 0.000065371 2 1 -0.000048050 -0.000012076 -0.000042352 3 6 -0.000054113 0.000009929 0.000121805 4 1 0.000019362 0.000004634 -0.000052769 5 6 0.000004446 0.000023973 -0.000023790 6 1 -0.000022722 0.000005867 0.000000082 7 1 -0.000000048 -0.000008477 -0.000005547 8 6 0.000028356 -0.000047900 -0.000058885 9 1 0.000000100 -0.000000781 -0.000005107 10 1 -0.000005141 0.000005502 0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121805 RMS 0.000038496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079450 RMS 0.000023194 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10480 Eigenvalues --- 0.10541 0.10953 0.11246 0.13354 0.14016 Eigenvalues --- 0.26893 0.26927 0.27504 0.27641 0.28095 Eigenvalues --- 0.28164 0.42695 0.77736 0.78899 Angle between quadratic step and forces= 64.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041851 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 -0.00006 0.00000 -0.00025 -0.00025 2.06692 R2 2.77930 0.00003 0.00000 0.00008 0.00008 2.77938 R3 2.51975 0.00004 0.00000 0.00006 0.00006 2.51982 R4 2.06716 -0.00005 0.00000 -0.00024 -0.00024 2.06692 R5 2.51969 0.00008 0.00000 0.00013 0.00013 2.51982 R6 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 R7 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R8 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04113 A1 1.99602 0.00001 0.00000 0.00016 0.00016 1.99617 A2 2.12015 -0.00001 0.00000 -0.00002 -0.00002 2.12013 A3 2.16694 -0.00001 0.00000 -0.00015 -0.00015 2.16680 A4 1.99592 0.00002 0.00000 0.00025 0.00025 1.99617 A5 2.16698 -0.00001 0.00000 -0.00018 -0.00018 2.16680 A6 2.12021 -0.00001 0.00000 -0.00007 -0.00007 2.12013 A7 2.15477 0.00001 0.00000 0.00006 0.00006 2.15483 A8 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A9 1.97715 -0.00001 0.00000 -0.00008 -0.00008 1.97708 A10 2.15480 0.00001 0.00000 0.00002 0.00002 2.15483 A11 2.15133 -0.00001 0.00000 -0.00007 -0.00007 2.15126 A12 1.97703 0.00000 0.00000 0.00004 0.00004 1.97708 D1 0.75078 -0.00001 0.00000 0.00023 0.00023 0.75101 D2 -2.37739 -0.00001 0.00000 0.00029 0.00029 -2.37710 D3 -2.37776 0.00001 0.00000 0.00066 0.00066 -2.37710 D4 0.77726 0.00001 0.00000 0.00072 0.00072 0.77798 D5 -3.13289 0.00002 0.00000 0.00086 0.00086 -3.13203 D6 0.00112 0.00001 0.00000 0.00061 0.00061 0.00174 D7 -0.00524 0.00001 0.00000 0.00040 0.00040 -0.00484 D8 3.12877 0.00000 0.00000 0.00016 0.00016 3.12893 D9 -0.00480 0.00000 0.00000 -0.00004 -0.00004 -0.00484 D10 3.12883 0.00000 0.00000 0.00010 0.00010 3.12893 D11 -3.13206 0.00000 0.00000 0.00003 0.00003 -3.13203 D12 0.00157 0.00000 0.00000 0.00017 0.00017 0.00174 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-4.825052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0939 -DE/DX = -0.0001 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3633 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4758 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1566 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3578 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1588 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4789 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.4592 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.2569 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2826 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4611 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2619 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2756 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0167 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -136.2144 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -136.2354 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 44.5335 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.5014 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0644 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -0.3003 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 179.2655 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) -0.2752 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 179.2688 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -179.4539 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C4H6|JEF15|01-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butadi ene2||0,1|C,-0.0490792002,0.7267482715,0.5398549337|H,0.4003200244,1.1 514934908,1.4422134693|C,-0.159095132,-0.739844246,0.5494804066|H,-0.5 047126198,-1.160126225,1.4984383209|C,-0.466320168,1.5022406891,-0.461 3783834|H,-0.9216108033,1.1176099595,-1.3633779293|H,-0.388704483,2.57 95040423,-0.4481948058|C,0.1441866582,-1.520191764,-0.4882727986|H,0.4 964307919,-1.1400431164,-1.4370990884|H,0.0687763517,-2.5973549617,-0. 461498195||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=9.859e -010|RMSF=3.850e-005|ZeroPoint=0.0785339|Thermal=0.0834499|Dipole=0.00 33587,0.0001241,0.0561109|DipoleDeriv=-0.1274451,-0.0153617,0.0133471, 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BARNUM Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 14:36:15 2017.