Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.17731 1.40867 0. C -6.82631 2.03501 -1.1147 H -6.89798 1.7719 0.99811 H -7.10565 1.67179 -2.11281 H -6.23269 2.95902 -1.11467 C -8.00969 0.113 -0.00003 C -8.36067 -0.51325 -1.11478 H -8.28902 -0.25026 0.99806 H -8.9543 -1.43726 -1.1148 H -8.08132 -0.14999 -2.11287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -0.0002 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 4.44 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -175.5604 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -175.5613 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 4.4383 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(1,6,7,10) -0.0002 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0016 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 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 -7.177309 1.408669 0.000000 2 6 0 -6.826306 2.035010 -1.114696 3 1 0 -6.897982 1.771897 0.998114 4 1 0 -7.105649 1.671793 -2.112809 5 1 0 -6.232687 2.959022 -1.114674 6 6 0 -8.009686 0.113003 -0.000031 7 6 0 -8.360667 -0.513252 -1.114782 8 1 0 -8.289025 -0.250263 0.998062 9 1 0 -8.954301 -1.437259 -1.114804 10 1 0 -8.081325 -0.149988 -2.112874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130336 1.098267 3.119453 0.000000 5 H 2.130353 1.098263 2.513117 1.848052 0.000000 6 C 1.540000 2.517335 2.232511 2.776858 3.535531 7 C 2.517311 2.974543 3.438849 2.710268 4.072467 8 H 2.232508 3.438861 2.454410 3.843461 4.357945 9 H 3.535505 4.072470 4.357929 3.752296 5.170539 10 H 2.776850 2.710286 3.843461 2.066599 3.752308 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 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 -0.769830 0.594516 -0.015781 2 6 0 -1.487224 -0.520197 0.012738 3 1 0 -1.225541 1.592620 -0.063801 4 1 0 -1.031514 -1.518300 0.060778 5 1 0 -2.585257 -0.520201 -0.009772 6 6 0 0.769847 0.594522 0.015778 7 6 0 1.487209 -0.520212 -0.012739 8 1 0 1.225549 1.592625 0.063810 9 1 0 2.585245 -0.520208 0.009786 10 1 0 1.031507 -1.518315 -0.060776 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9806987 5.8780976 4.5440107 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.454767816752 1.123472909353 -0.029821341426 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.810446773498 -0.983029462837 0.024071580446 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 H3 Shell 3 S 6 bf 9 - 9 -2.315937226582 3.009615257527 -0.120566996871 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 H4 Shell 4 S 6 bf 10 - 10 -1.949278099358 -2.869170431919 0.114853098753 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 H5 Shell 5 S 6 bf 11 - 11 -4.885427270874 -0.983037296683 -0.018466713284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.454799305856 1.123483494296 0.029815856337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.810418554797 -0.983057392657 -0.024073875327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.315951838442 3.009625341177 0.120583650046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.885404956790 -0.983051221938 0.018492856896 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.949266179161 -2.869198937096 -0.114849215715 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 70.4309460744 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=887849. 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) = 0.510294973637E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.02343 -0.93494 -0.79263 -0.67224 -0.61632 Alpha occ. eigenvalues -- -0.54600 -0.52044 -0.45804 -0.43122 -0.43099 Alpha occ. eigenvalues -- -0.35679 Alpha virt. eigenvalues -- 0.01831 0.07197 0.14682 0.19119 0.21056 Alpha virt. eigenvalues -- 0.21549 0.21804 0.22518 0.22921 0.23236 Alpha virt. eigenvalues -- 0.24406 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02343 -0.93494 -0.79263 -0.67224 -0.61632 1 1 C 1S 0.48861 0.34010 -0.31229 -0.30772 -0.01285 2 1PX 0.03916 -0.21404 -0.19960 0.15175 -0.32131 3 1PY -0.11150 -0.11555 -0.24810 -0.15601 0.27103 4 1PZ 0.00404 0.00169 0.00226 0.01346 -0.01161 5 2 C 1S 0.38930 0.47211 0.34592 0.24946 0.06332 6 1PX 0.11060 0.01964 -0.08732 -0.11963 -0.37863 7 1PY 0.11184 0.11649 -0.15962 -0.32134 0.13624 8 1PZ -0.00264 -0.00342 0.00278 0.01240 -0.00988 9 3 H 1S 0.16977 0.14556 -0.22585 -0.27232 0.24261 10 4 H 1S 0.16074 0.15797 0.23234 0.25367 -0.15477 11 5 H 1S 0.12771 0.20536 0.20810 0.19824 0.27233 12 6 C 1S 0.48862 -0.34009 -0.31229 0.30772 -0.01286 13 1PX -0.03916 -0.21404 0.19960 0.15176 0.32131 14 1PY -0.11150 0.11555 -0.24810 0.15602 0.27103 15 1PZ -0.00404 0.00169 -0.00226 0.01346 0.01161 16 7 C 1S 0.38931 -0.47210 0.34593 -0.24946 0.06333 17 1PX -0.11059 0.01963 0.08732 -0.11961 0.37864 18 1PY 0.11184 -0.11649 -0.15962 0.32135 0.13621 19 1PZ 0.00264 -0.00342 -0.00278 0.01240 0.00988 20 8 H 1S 0.16977 -0.14556 -0.22586 0.27232 0.24260 21 9 H 1S 0.12771 -0.20536 0.20811 -0.19822 0.27234 22 10 H 1S 0.16074 -0.15796 0.23234 -0.25367 -0.15475 6 7 8 9 10 O O O O O Eigenvalues -- -0.54600 -0.52044 -0.45804 -0.43122 -0.43099 1 1 C 1S 0.00161 0.04531 -0.08287 -0.06038 0.00439 2 1PX -0.26217 0.02298 -0.01252 -0.45200 -0.01205 3 1PY -0.33716 -0.31087 -0.32692 0.13107 0.04702 4 1PZ 0.00238 0.03116 0.04228 -0.01303 0.54283 5 2 C 1S -0.01784 0.03615 0.01702 -0.00029 -0.00598 6 1PX 0.09734 0.48617 -0.16371 0.32056 -0.01544 7 1PY 0.44472 0.02129 0.39825 -0.08568 -0.00208 8 1PZ -0.01738 0.02090 0.00134 0.00952 0.44948 9 3 H 1S -0.14930 -0.18734 -0.29388 0.22923 0.02348 10 4 H 1S -0.28312 0.12632 -0.30671 0.19742 0.01006 11 5 H 1S -0.08513 -0.33196 0.13479 -0.27020 0.00185 12 6 C 1S 0.00161 -0.04531 0.08287 -0.06038 -0.00447 13 1PX 0.26217 0.02299 -0.01246 0.45201 -0.01151 14 1PY -0.33716 0.31089 0.32691 0.13108 -0.04687 15 1PZ -0.00238 0.03117 0.04228 0.01238 0.54285 16 7 C 1S -0.01784 -0.03615 -0.01701 -0.00029 0.00597 17 1PX -0.09731 0.48616 -0.16376 -0.32054 -0.01583 18 1PY 0.44474 -0.02131 -0.39824 -0.08564 0.00198 19 1PZ 0.01738 0.02090 0.00134 -0.01006 0.44947 20 8 H 1S -0.14931 0.18735 0.29390 0.22921 -0.02321 21 9 H 1S -0.08510 0.33195 -0.13483 -0.27020 -0.00217 22 10 H 1S -0.28314 -0.12629 0.30672 0.19740 -0.00983 11 12 13 14 15 O V V V V Eigenvalues -- -0.35679 0.01831 0.07197 0.14682 0.19119 1 1 C 1S -0.00055 -0.00114 -0.00051 0.30005 -0.05358 2 1PX -0.00823 0.00897 -0.01051 0.58931 0.01153 3 1PY 0.01203 -0.01739 0.02342 -0.01006 -0.36079 4 1PZ 0.43380 -0.44943 0.55754 0.01171 0.02037 5 2 C 1S 0.00255 0.00208 0.00300 -0.02023 -0.02569 6 1PX -0.00788 -0.00959 0.01087 0.10755 0.04669 7 1PY 0.02350 0.02476 -0.01253 -0.00861 -0.32803 8 1PZ 0.55764 0.54488 -0.43378 0.00306 0.01053 9 3 H 1S -0.00519 -0.00450 -0.00639 0.01333 0.39112 10 4 H 1S -0.00002 0.00029 0.00068 -0.08388 -0.31021 11 5 H 1S -0.00168 -0.00072 -0.00094 0.20778 0.08166 12 6 C 1S -0.00055 0.00114 -0.00051 -0.30003 -0.05359 13 1PX 0.00823 0.00897 0.01051 0.58932 -0.01155 14 1PY 0.01204 0.01739 0.02342 0.01004 -0.36076 15 1PZ -0.43380 -0.44943 -0.55754 0.01171 -0.02038 16 7 C 1S 0.00255 -0.00209 0.00300 0.02021 -0.02567 17 1PX 0.00789 -0.00959 -0.01087 0.10756 -0.04671 18 1PY 0.02349 -0.02476 -0.01253 0.00860 -0.32800 19 1PZ -0.55763 0.54489 0.43378 0.00306 -0.01053 20 8 H 1S -0.00519 0.00450 -0.00639 -0.01333 0.39112 21 9 H 1S -0.00168 0.00073 -0.00093 -0.20778 0.08167 22 10 H 1S -0.00002 -0.00029 0.00068 0.08388 -0.31020 16 17 18 19 20 V V V V V Eigenvalues -- 0.21056 0.21549 0.21804 0.22518 0.22921 1 1 C 1S 0.31284 0.23021 -0.30390 -0.04074 0.01853 2 1PX -0.03848 -0.12567 0.14152 0.04440 -0.24674 3 1PY 0.23129 -0.17081 0.29196 0.24117 0.06350 4 1PZ -0.00762 0.00582 -0.00537 -0.01187 -0.00757 5 2 C 1S -0.11013 -0.01984 0.11467 0.43310 -0.25281 6 1PX -0.18864 -0.44792 0.18757 0.06877 0.34269 7 1PY 0.09299 -0.16120 0.43689 -0.13042 -0.08804 8 1PZ -0.00876 -0.00374 -0.01479 0.00714 0.01027 9 3 H 1S -0.45288 -0.06416 0.03738 -0.13834 -0.15122 10 4 H 1S 0.27474 0.07161 0.23605 -0.39519 -0.02289 11 5 H 1S -0.10001 -0.40692 0.07740 -0.23100 0.47126 12 6 C 1S -0.31294 0.23030 0.30374 -0.04073 -0.01859 13 1PX -0.03853 0.12570 0.14143 -0.04444 -0.24678 14 1PY -0.23123 -0.17109 -0.29188 0.24116 -0.06354 15 1PZ -0.00762 -0.00583 -0.00537 0.01187 -0.00757 16 7 C 1S 0.11016 -0.01987 -0.11466 0.43315 0.25275 17 1PX -0.18878 0.44800 0.18728 -0.06869 0.34269 18 1PY -0.09293 -0.16150 -0.43681 -0.13039 0.08812 19 1PZ -0.00876 0.00373 -0.01479 -0.00713 0.01028 20 8 H 1S 0.45291 -0.06402 -0.03730 -0.13832 0.15130 21 9 H 1S 0.10012 -0.40696 -0.07714 -0.23110 -0.47123 22 10 H 1S -0.27477 0.07138 -0.23611 -0.39517 0.02299 21 22 V V Eigenvalues -- 0.23236 0.24406 1 1 C 1S -0.31995 -0.01121 2 1PX 0.25353 -0.02399 3 1PY -0.05883 0.33681 4 1PZ 0.00750 -0.01058 5 2 C 1S 0.18918 0.35166 6 1PX -0.12964 0.14853 7 1PY 0.29494 -0.12721 8 1PZ -0.01390 0.00763 9 3 H 1S 0.33198 -0.23032 10 4 H 1S 0.13996 -0.40223 11 5 H 1S -0.24561 -0.09453 12 6 C 1S -0.31995 0.01119 13 1PX -0.25348 -0.02400 14 1PY -0.05878 -0.33682 15 1PZ -0.00750 -0.01058 16 7 C 1S 0.18915 -0.35165 17 1PX 0.12959 0.14852 18 1PY 0.29493 0.12722 19 1PZ 0.01390 0.00763 20 8 H 1S 0.33193 0.23034 21 9 H 1S -0.24555 0.09453 22 10 H 1S 0.13995 0.40223 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11876 2 1PX -0.00999 0.97477 3 1PY 0.06595 -0.03088 1.04373 4 1PZ -0.00261 0.00092 -0.00346 0.97225 5 2 C 1S 0.33073 -0.26373 -0.43323 0.01089 1.12461 6 1PX 0.29200 -0.07175 -0.33227 -0.00890 -0.03734 7 1PY 0.43016 -0.32753 -0.39414 0.04624 -0.05701 8 1PZ -0.01022 -0.00832 0.04681 0.97342 0.00122 9 3 H 1S 0.57111 -0.32807 0.72853 -0.03434 -0.01043 10 4 H 1S 0.00489 0.01190 0.01493 -0.00034 0.55057 11 5 H 1S -0.01454 -0.00558 0.01153 -0.00043 0.55446 12 6 C 1S 0.24157 0.45987 -0.02174 0.01041 -0.00527 13 1PX -0.45988 -0.69611 0.02065 -0.01902 0.01371 14 1PY -0.02174 -0.02065 0.07006 -0.00217 0.00899 15 1PZ -0.01041 -0.01902 0.00217 0.21823 0.00014 16 7 C 1S -0.00527 -0.01371 0.00899 -0.00014 -0.02238 17 1PX 0.02406 0.03594 0.00445 0.00156 0.01458 18 1PY 0.00432 -0.01488 0.00680 -0.00285 0.01342 19 1PZ 0.00161 -0.00055 0.00369 0.00604 -0.00293 20 8 H 1S -0.02597 -0.03450 0.00420 0.00170 0.03407 21 9 H 1S 0.05490 0.08726 -0.00673 0.00173 0.00773 22 10 H 1S -0.02250 -0.03331 0.00037 -0.00052 0.00199 6 7 8 9 10 6 1PX 1.10723 7 1PY -0.04745 1.07623 8 1PZ 0.00323 -0.00373 1.02820 9 3 H 1S -0.00454 -0.02936 0.00156 0.86182 10 4 H 1S 0.35207 -0.73123 0.03579 0.09083 0.84466 11 5 H 1S -0.81043 0.02051 -0.01729 -0.01988 -0.00608 12 6 C 1S -0.02406 0.00432 -0.00161 -0.02597 -0.02250 13 1PX 0.03594 0.01488 -0.00055 0.03451 0.03331 14 1PY -0.00445 0.00680 -0.00369 0.00420 0.00037 15 1PZ 0.00156 0.00285 0.00604 -0.00170 0.00052 16 7 C 1S -0.01458 0.01342 0.00293 0.03407 0.00199 17 1PX 0.00520 -0.00892 0.00221 -0.02705 -0.01516 18 1PY 0.00892 -0.02734 0.01353 0.03708 -0.00086 19 1PZ 0.00221 -0.01353 -0.21766 0.00767 0.00141 20 8 H 1S 0.02705 0.03708 -0.00767 -0.00762 0.00833 21 9 H 1S 0.00225 -0.00684 -0.00091 -0.01399 -0.00395 22 10 H 1S 0.01516 -0.00086 -0.00141 0.00833 0.04695 11 12 13 14 15 11 5 H 1S 0.84775 12 6 C 1S 0.05490 1.11876 13 1PX -0.08726 0.01000 0.97477 14 1PY -0.00673 0.06595 0.03088 1.04373 15 1PZ -0.00173 0.00261 0.00092 0.00346 0.97225 16 7 C 1S 0.00773 0.33073 0.26373 -0.43323 -0.01089 17 1PX -0.00224 -0.29199 -0.07174 0.33227 -0.00891 18 1PY -0.00684 0.43016 0.32752 -0.39415 -0.04624 19 1PZ 0.00091 0.01021 -0.00832 -0.04681 0.97342 20 8 H 1S -0.01399 0.57112 0.32807 0.72852 0.03435 21 9 H 1S 0.00840 -0.01454 0.00558 0.01153 0.00043 22 10 H 1S -0.00395 0.00489 -0.01190 0.01493 0.00034 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.03734 1.10723 18 1PY -0.05701 0.04745 1.07622 19 1PZ -0.00122 0.00323 0.00373 1.02820 20 8 H 1S -0.01043 0.00454 -0.02936 -0.00156 0.86181 21 9 H 1S 0.55446 0.81043 0.02050 0.01730 -0.01988 22 10 H 1S 0.55057 -0.35207 -0.73122 -0.03579 0.09083 21 22 21 9 H 1S 0.84775 22 10 H 1S -0.00608 0.84466 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11876 2 1PX 0.00000 0.97477 3 1PY 0.00000 0.00000 1.04373 4 1PZ 0.00000 0.00000 0.00000 0.97225 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12461 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10723 7 1PY 0.00000 1.07623 8 1PZ 0.00000 0.00000 1.02820 9 3 H 1S 0.00000 0.00000 0.00000 0.86182 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84466 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84775 12 6 C 1S 0.00000 1.11876 13 1PX 0.00000 0.00000 0.97477 14 1PY 0.00000 0.00000 0.00000 1.04373 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97225 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.00000 1.10723 18 1PY 0.00000 0.00000 1.07622 19 1PZ 0.00000 0.00000 0.00000 1.02820 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86181 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 0.84775 22 10 H 1S 0.00000 0.84466 Gross orbital populations: 1 1 1 C 1S 1.11876 2 1PX 0.97477 3 1PY 1.04373 4 1PZ 0.97225 5 2 C 1S 1.12461 6 1PX 1.10723 7 1PY 1.07623 8 1PZ 1.02820 9 3 H 1S 0.86182 10 4 H 1S 0.84466 11 5 H 1S 0.84775 12 6 C 1S 1.11876 13 1PX 0.97477 14 1PY 1.04373 15 1PZ 0.97225 16 7 C 1S 1.12461 17 1PX 1.10723 18 1PY 1.07622 19 1PZ 1.02820 20 8 H 1S 0.86181 21 9 H 1S 0.84775 22 10 H 1S 0.84466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.336260 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861817 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844665 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847748 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109510 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.336259 0.000000 0.000000 0.000000 8 H 0.000000 0.861815 0.000000 0.000000 9 H 0.000000 0.000000 0.847750 0.000000 10 H 0.000000 0.000000 0.000000 0.844663 Mulliken charges: 1 1 C -0.109513 2 C -0.336260 3 H 0.138183 4 H 0.155335 5 H 0.152252 6 C -0.109510 7 C -0.336259 8 H 0.138185 9 H 0.152250 10 H 0.155337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028669 2 C -0.028673 6 C 0.028675 7 C -0.028671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0741 Z= 0.0000 Tot= 0.0741 N-N= 7.043094607440D+01 E-N=-1.141397257364D+02 KE=-1.305400616418D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.023433 -1.004412 2 O -0.934938 -0.912496 3 O -0.792633 -0.783872 4 O -0.672235 -0.666160 5 O -0.616315 -0.582823 6 O -0.546003 -0.484069 7 O -0.520445 -0.487925 8 O -0.458043 -0.447351 9 O -0.431224 -0.421085 10 O -0.430994 -0.398380 11 O -0.356787 -0.338431 12 V 0.018313 -0.243721 13 V 0.071967 -0.207594 14 V 0.146824 -0.178571 15 V 0.191186 -0.203808 16 V 0.210558 -0.228114 17 V 0.215494 -0.165496 18 V 0.218039 -0.132086 19 V 0.225183 -0.215639 20 V 0.229212 -0.189493 21 V 0.232362 -0.180020 22 V 0.244056 -0.185042 Total kinetic energy from orbitals=-1.305400616418D+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 -0.022393580 -0.035672947 0.009319529 2 6 0.004245552 0.007393210 -0.009436907 3 1 -0.002248722 -0.003099025 -0.004881778 4 1 0.003249552 0.004708886 0.006642284 5 1 -0.005053086 -0.007705823 -0.001641935 6 6 0.022397180 0.035679132 0.009314376 7 6 -0.004250829 -0.007398656 -0.009432650 8 1 0.002248386 0.003097530 -0.004882189 9 1 0.005053710 0.007705581 -0.001643492 10 1 -0.003248163 -0.004707890 0.006642761 ------------------------------------------------------------------- Cartesian Forces: Max 0.035679132 RMS 0.012181543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040921042 RMS 0.008270491 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.53359447D-03 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04070811 RMS(Int)= 0.00047820 Iteration 2 RMS(Cart)= 0.00058401 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00645 0.00000 0.01054 0.01054 2.51616 R2 2.07542 -0.00603 0.00000 -0.01742 -0.01742 2.05800 R3 2.91018 -0.04092 0.00000 -0.13979 -0.13979 2.77038 R4 2.07542 -0.00842 0.00000 -0.02432 -0.02432 2.05111 R5 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R6 2.50562 0.00645 0.00000 0.01054 0.01054 2.51616 R7 2.07542 -0.00603 0.00000 -0.01742 -0.01742 2.05799 R8 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R9 2.07542 -0.00842 0.00000 -0.02432 -0.02432 2.05110 A1 2.14180 -0.00107 0.00000 -0.00234 -0.00234 2.13946 A2 2.14183 0.00514 0.00000 0.02258 0.02258 2.16441 A3 1.99956 -0.00407 0.00000 -0.02024 -0.02025 1.97931 A4 2.14180 0.00224 0.00000 0.01335 0.01335 2.15515 A5 2.14183 0.00059 0.00000 0.00351 0.00351 2.14534 A6 1.99956 -0.00282 0.00000 -0.01686 -0.01686 1.98270 A7 2.14180 0.00514 0.00000 0.02260 0.02260 2.16440 A8 1.99956 -0.00407 0.00000 -0.02024 -0.02025 1.97931 A9 2.14183 -0.00107 0.00000 -0.00236 -0.00236 2.13947 A10 2.14180 0.00059 0.00000 0.00353 0.00353 2.14533 A11 2.14183 0.00223 0.00000 0.01332 0.01332 2.15516 A12 1.99956 -0.00282 0.00000 -0.01686 -0.01686 1.98270 D1 -3.14157 0.00011 0.00000 0.00360 0.00361 -3.13796 D2 0.00003 0.00003 0.00000 0.00151 0.00152 0.00155 D3 0.00000 0.00001 0.00000 -0.00046 -0.00047 -0.00047 D4 -3.14159 -0.00007 0.00000 -0.00255 -0.00255 3.13904 D5 0.07749 0.00019 0.00000 0.01368 0.01366 0.09115 D6 -3.06411 0.00010 0.00000 0.00990 0.00990 -3.05421 D7 -3.06412 0.00010 0.00000 0.00992 0.00992 -3.05420 D8 0.07746 0.00000 0.00000 0.00614 0.00616 0.08362 D9 -3.14157 -0.00007 0.00000 -0.00257 -0.00258 3.13904 D10 0.00000 0.00001 0.00000 -0.00046 -0.00047 -0.00047 D11 0.00003 0.00003 0.00000 0.00151 0.00152 0.00155 D12 -3.14159 0.00011 0.00000 0.00362 0.00363 -3.13796 Item Value Threshold Converged? Maximum Force 0.040921 0.000450 NO RMS Force 0.008270 0.000300 NO Maximum Displacement 0.104217 0.001800 NO RMS Displacement 0.040684 0.001200 NO Predicted change in Energy=-3.865632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.195287 1.376256 -0.010817 2 6 0 -6.832893 2.028903 -1.113357 3 1 0 -6.925194 1.716748 0.987751 4 1 0 -7.096607 1.704679 -2.115068 5 1 0 -6.245170 2.939727 -1.092572 6 6 0 -7.991711 0.145430 -0.010852 7 6 0 -8.354089 -0.507148 -1.113439 8 1 0 -8.261807 -0.195114 0.987694 9 1 0 -8.941809 -1.417978 -1.092706 10 1 0 -8.090367 -0.182872 -2.115127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331493 0.000000 3 H 1.089046 2.126174 0.000000 4 H 2.132011 1.085399 3.107573 0.000000 5 H 2.125407 1.084182 2.507160 1.815430 0.000000 6 C 1.466024 2.471002 2.145625 2.767706 3.468230 7 C 2.470993 2.957294 3.376751 2.734356 4.040906 8 H 2.145622 3.376754 2.332756 3.820214 4.268672 9 H 3.468223 4.040909 4.268670 3.768420 5.124593 10 H 2.767701 2.734361 3.820214 2.133168 3.768420 6 7 8 9 10 6 C 0.000000 7 C 1.331493 0.000000 8 H 1.089043 2.126179 0.000000 9 H 2.125403 1.084185 2.507163 0.000000 10 H 2.132015 1.085396 3.107578 1.815430 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 -0.732782 0.586858 -0.018231 2 6 0 -1.478588 -0.515702 0.013516 3 1 0 -1.164230 1.585415 -0.070755 4 1 0 -1.064345 -1.517402 0.069095 5 1 0 -2.562269 -0.494943 -0.012068 6 6 0 0.732788 0.586861 0.018232 7 6 0 1.478583 -0.515707 -0.013516 8 1 0 1.164230 1.585417 0.070752 9 1 0 2.562267 -0.494946 0.012063 10 1 0 1.064343 -1.517405 -0.069095 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3218102 6.0424894 4.6603726 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 70.9056491010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000373 -0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.473576355514E-01 A.U. after 11 cycles NFock= 10 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 -0.001091630 -0.001638686 0.001602586 2 6 0.003353963 0.005727387 -0.003424495 3 1 0.002198724 0.003154617 0.000848029 4 1 0.000922850 0.001333278 0.001681590 5 1 -0.000991901 -0.001543850 -0.000706812 6 6 0.001093338 0.001640901 0.001599384 7 6 -0.003355677 -0.005730523 -0.003422235 8 1 -0.002199465 -0.003155461 0.000848472 9 1 0.000992324 0.001544860 -0.000707303 10 1 -0.000922527 -0.001332523 0.001680783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730523 RMS 0.002409346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008290446 RMS 0.002866896 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.67D-03 DEPred=-3.87D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8593D-01 Trust test= 9.50D-01 RLast= 1.62D-01 DXMaxT set to 4.86D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01773 0.01774 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15218 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16292 0.19823 0.22000 Eigenvalues --- 0.32201 0.33207 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39264 0.60329 0.60481 RFO step: Lambda=-8.53927417D-04 EMin= 2.36704538D-03 Quartic linear search produced a step of -0.06886. Iteration 1 RMS(Cart)= 0.04552187 RMS(Int)= 0.00060906 Iteration 2 RMS(Cart)= 0.00076720 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51616 0.00563 -0.00073 0.01059 0.00987 2.52602 R2 2.05800 0.00231 0.00120 0.00302 0.00422 2.06222 R3 2.77038 0.00829 0.00963 0.00017 0.00979 2.78018 R4 2.05111 -0.00217 0.00167 -0.01057 -0.00890 2.04221 R5 2.04881 -0.00185 0.00183 -0.01011 -0.00828 2.04053 R6 2.51616 0.00563 -0.00073 0.01059 0.00987 2.52602 R7 2.05799 0.00231 0.00120 0.00303 0.00423 2.06222 R8 2.04881 -0.00185 0.00183 -0.01011 -0.00828 2.04053 R9 2.05110 -0.00217 0.00167 -0.01057 -0.00889 2.04221 A1 2.13946 -0.00562 0.00016 -0.02924 -0.02908 2.11038 A2 2.16441 0.00468 -0.00155 0.02414 0.02258 2.18699 A3 1.97931 0.00094 0.00139 0.00510 0.00649 1.98580 A4 2.15515 0.00071 -0.00092 0.00680 0.00588 2.16103 A5 2.14534 0.00033 -0.00024 0.00263 0.00239 2.14773 A6 1.98270 -0.00104 0.00116 -0.00944 -0.00827 1.97442 A7 2.16440 0.00468 -0.00156 0.02415 0.02259 2.18699 A8 1.97931 0.00094 0.00139 0.00510 0.00649 1.98580 A9 2.13947 -0.00562 0.00016 -0.02925 -0.02909 2.11038 A10 2.14533 0.00033 -0.00024 0.00265 0.00240 2.14773 A11 2.15516 0.00071 -0.00092 0.00679 0.00587 2.16103 A12 1.98270 -0.00104 0.00116 -0.00944 -0.00827 1.97442 D1 -3.13796 0.00001 -0.00025 0.00178 0.00153 -3.13643 D2 0.00155 0.00002 -0.00010 0.00141 0.00130 0.00285 D3 -0.00047 0.00003 0.00003 0.00038 0.00042 -0.00005 D4 3.13904 0.00004 0.00018 0.00001 0.00019 3.13923 D5 0.09115 0.00013 -0.00094 0.05075 0.04982 0.14097 D6 -3.05421 0.00012 -0.00068 0.04938 0.04870 -3.00551 D7 -3.05420 0.00012 -0.00068 0.04938 0.04870 -3.00551 D8 0.08362 0.00012 -0.00042 0.04801 0.04758 0.13120 D9 3.13904 0.00004 0.00018 0.00001 0.00019 3.13923 D10 -0.00047 0.00003 0.00003 0.00038 0.00042 -0.00006 D11 0.00155 0.00002 -0.00010 0.00142 0.00131 0.00285 D12 -3.13796 0.00001 -0.00025 0.00178 0.00153 -3.13643 Item Value Threshold Converged? Maximum Force 0.008290 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.140702 0.001800 NO RMS Displacement 0.045727 0.001200 NO Predicted change in Energy=-4.421847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.187651 1.374360 -0.022272 2 6 0 -6.825500 2.061095 -1.110410 3 1 0 -6.890299 1.705189 0.974237 4 1 0 -7.097241 1.779135 -2.117659 5 1 0 -6.229499 2.960512 -1.067955 6 6 0 -7.999344 0.147330 -0.022309 7 6 0 -8.361483 -0.539343 -1.110491 8 1 0 -8.296703 -0.183555 0.974177 9 1 0 -8.957483 -1.438766 -1.068092 10 1 0 -8.089733 -0.257327 -2.117720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336713 0.000000 3 H 1.091282 2.115803 0.000000 4 H 2.136039 1.080692 3.099696 0.000000 5 H 2.127765 1.079801 2.486572 1.802916 0.000000 6 C 1.471207 2.494869 2.156389 2.804830 3.484210 7 C 2.494867 3.020186 3.398293 2.826312 4.098311 8 H 2.156387 3.398293 2.354851 3.853610 4.281214 9 H 3.484210 4.098312 4.281215 3.862250 5.176441 10 H 2.804827 2.826312 3.853610 2.265440 3.862249 6 7 8 9 10 6 C 0.000000 7 C 1.336713 0.000000 8 H 1.091280 2.115803 0.000000 9 H 2.127766 1.079803 2.486574 0.000000 10 H 2.136039 1.080690 3.099695 1.802916 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 -0.735088 0.578239 -0.027521 2 6 0 -1.509956 -0.509920 0.020350 3 1 0 -1.172332 1.574737 -0.109401 4 1 0 -1.127771 -1.517160 0.105774 5 1 0 -2.588136 -0.467493 -0.020873 6 6 0 0.735089 0.578240 0.027522 7 6 0 1.509955 -0.509921 -0.020350 8 1 0 1.172332 1.574737 0.109399 9 1 0 2.588137 -0.467494 0.020870 10 1 0 1.127770 -1.517159 -0.105774 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7064380 5.8358538 4.5589253 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 70.6688181495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000281 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469198439646E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000898792 -0.001133847 -0.003164538 2 6 -0.000781488 -0.001324031 0.001993127 3 1 0.000979935 0.001153178 0.000927597 4 1 -0.000079093 -0.000083723 0.000135117 5 1 0.000113446 0.000171981 0.000108769 6 6 0.000899300 0.001134389 -0.003165545 7 6 0.000780868 0.001322958 0.001994171 8 1 -0.000980290 -0.001153498 0.000928112 9 1 -0.000113102 -0.000171357 0.000108698 10 1 0.000079216 0.000083950 0.000134492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165545 RMS 0.001202382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658450 RMS 0.000883869 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.38D-04 DEPred=-4.42D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.1723D-01 3.4379D-01 Trust test= 9.90D-01 RLast= 1.15D-01 DXMaxT set to 4.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01744 0.01744 0.03067 0.03069 Eigenvalues --- 0.03069 0.03069 0.12408 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.21223 0.22000 Eigenvalues --- 0.31680 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.34706 0.39354 0.60481 0.71134 RFO step: Lambda=-9.77159069D-05 EMin= 2.23365333D-03 Quartic linear search produced a step of -0.00190. Iteration 1 RMS(Cart)= 0.02943671 RMS(Int)= 0.00039060 Iteration 2 RMS(Cart)= 0.00057284 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52602 -0.00266 -0.00002 -0.00309 -0.00311 2.52291 R2 2.06222 0.00146 -0.00001 0.00463 0.00462 2.06685 R3 2.78018 -0.00138 -0.00002 -0.00508 -0.00510 2.77508 R4 2.04221 -0.00008 0.00002 -0.00156 -0.00154 2.04067 R5 2.04053 0.00021 0.00002 -0.00064 -0.00063 2.03990 R6 2.52602 -0.00266 -0.00002 -0.00309 -0.00311 2.52291 R7 2.06222 0.00146 -0.00001 0.00463 0.00462 2.06684 R8 2.04053 0.00021 0.00002 -0.00064 -0.00063 2.03990 R9 2.04221 -0.00008 0.00002 -0.00155 -0.00154 2.04067 A1 2.11038 -0.00075 0.00006 -0.00861 -0.00855 2.10182 A2 2.18699 -0.00056 -0.00004 0.00037 0.00032 2.18732 A3 1.98580 0.00131 -0.00001 0.00825 0.00823 1.99404 A4 2.16103 -0.00014 -0.00001 -0.00004 -0.00005 2.16098 A5 2.14773 -0.00003 0.00000 0.00012 0.00012 2.14785 A6 1.97442 0.00017 0.00002 -0.00008 -0.00007 1.97436 A7 2.18699 -0.00056 -0.00004 0.00037 0.00032 2.18732 A8 1.98580 0.00131 -0.00001 0.00825 0.00823 1.99404 A9 2.11038 -0.00075 0.00006 -0.00861 -0.00856 2.10182 A10 2.14773 -0.00003 0.00000 0.00012 0.00012 2.14785 A11 2.16103 -0.00014 -0.00001 -0.00004 -0.00005 2.16098 A12 1.97442 0.00017 0.00002 -0.00008 -0.00007 1.97436 D1 -3.13643 0.00002 0.00000 0.00093 0.00093 -3.13551 D2 0.00285 -0.00001 0.00000 -0.00013 -0.00013 0.00272 D3 -0.00005 0.00003 0.00000 0.00095 0.00095 0.00089 D4 3.13923 0.00000 0.00000 -0.00012 -0.00012 3.13911 D5 0.14097 0.00012 -0.00009 0.05476 0.05467 0.19564 D6 -3.00551 0.00012 -0.00009 0.05474 0.05465 -2.95086 D7 -3.00551 0.00012 -0.00009 0.05473 0.05464 -2.95086 D8 0.13120 0.00012 -0.00009 0.05471 0.05462 0.18582 D9 3.13923 0.00000 0.00000 -0.00011 -0.00011 3.13912 D10 -0.00006 0.00003 0.00000 0.00095 0.00095 0.00089 D11 0.00285 -0.00001 0.00000 -0.00013 -0.00014 0.00272 D12 -3.13643 0.00002 0.00000 0.00093 0.00092 -3.13551 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.072819 0.001800 NO RMS Displacement 0.029432 0.001200 NO Predicted change in Energy=-4.949171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.180778 1.368127 -0.024658 2 6 0 -6.834863 2.066402 -1.108704 3 1 0 -6.851766 1.687628 0.968272 4 1 0 -7.133179 1.804223 -2.112897 5 1 0 -6.226979 2.957422 -1.066070 6 6 0 -8.006215 0.153563 -0.024696 7 6 0 -8.352119 -0.544652 -1.108785 8 1 0 -8.335237 -0.165994 0.968212 9 1 0 -8.960005 -1.435673 -1.066207 10 1 0 -8.053794 -0.282415 -2.112960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335066 0.000000 3 H 1.093728 2.111299 0.000000 4 H 2.133819 1.079877 3.096189 0.000000 5 H 2.126059 1.079471 2.478161 1.801919 0.000000 6 C 1.468507 2.491203 2.161503 2.801330 3.480196 7 C 2.491203 3.019879 3.398279 2.830418 4.096653 8 H 2.161503 3.398278 2.374153 3.849666 4.282380 9 H 3.480196 4.096653 4.282381 3.863907 5.173849 10 H 2.801330 2.830418 3.849666 2.280699 3.863907 6 7 8 9 10 6 C 0.000000 7 C 1.335066 0.000000 8 H 1.093727 2.111299 0.000000 9 H 2.126060 1.079471 2.478161 0.000000 10 H 2.133819 1.079877 3.096188 1.801919 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 -0.733271 0.576080 -0.037965 2 6 0 -1.509673 -0.507987 0.028366 3 1 0 -1.177099 1.568999 -0.153583 4 1 0 -1.130775 -1.512171 0.147464 5 1 0 -2.586758 -0.465381 -0.029331 6 6 0 0.733271 0.576080 0.037964 7 6 0 1.509673 -0.507987 -0.028366 8 1 0 1.177099 1.568999 0.153584 9 1 0 2.586758 -0.465381 0.029332 10 1 0 1.130775 -1.512171 -0.147464 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7972864 5.8352679 4.5688262 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 70.6944611958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468523927976E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000076682 -0.000296838 -0.000180211 2 6 -0.000301429 -0.000254336 0.000101189 3 1 0.000238541 0.000104510 0.000436917 4 1 -0.000190521 -0.000127114 -0.000408323 5 1 0.000263117 0.000402270 0.000050432 6 6 -0.000076760 0.000296854 -0.000180396 7 6 0.000301271 0.000254325 0.000101307 8 1 -0.000238520 -0.000104603 0.000437114 9 1 -0.000262988 -0.000402175 0.000050433 10 1 0.000190607 0.000127107 -0.000408463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437114 RMS 0.000258696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499136 RMS 0.000259014 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= -6.75D-05 DEPred=-4.95D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.1723D-01 3.3303D-01 Trust test= 1.36D+00 RLast= 1.11D-01 DXMaxT set to 4.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01732 0.01734 0.03060 0.03069 Eigenvalues --- 0.03069 0.03069 0.15461 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16902 0.21098 0.22000 Eigenvalues --- 0.31974 0.33265 0.33875 0.33875 0.33875 Eigenvalues --- 0.33911 0.40354 0.60481 0.79382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.12850383D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60272 -0.60272 Iteration 1 RMS(Cart)= 0.08256646 RMS(Int)= 0.00301462 Iteration 2 RMS(Cart)= 0.00460184 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52291 0.00016 -0.00188 0.00096 -0.00091 2.52200 R2 2.06685 0.00050 0.00279 0.00363 0.00642 2.07327 R3 2.77508 -0.00009 -0.00308 -0.00174 -0.00482 2.77026 R4 2.04067 0.00046 -0.00093 0.00059 -0.00034 2.04033 R5 2.03990 0.00048 -0.00038 0.00092 0.00054 2.04045 R6 2.52291 0.00016 -0.00188 0.00096 -0.00091 2.52200 R7 2.06684 0.00050 0.00279 0.00364 0.00642 2.07327 R8 2.03990 0.00048 -0.00038 0.00092 0.00054 2.04044 R9 2.04067 0.00046 -0.00093 0.00059 -0.00034 2.04033 A1 2.10182 0.00021 -0.00516 -0.00372 -0.00888 2.09294 A2 2.18732 -0.00046 0.00019 -0.00044 -0.00025 2.18707 A3 1.99404 0.00025 0.00496 0.00414 0.00910 2.00313 A4 2.16098 -0.00005 -0.00003 0.00031 0.00027 2.16125 A5 2.14785 -0.00001 0.00007 0.00026 0.00033 2.14818 A6 1.97436 0.00006 -0.00004 -0.00057 -0.00062 1.97374 A7 2.18732 -0.00046 0.00020 -0.00043 -0.00024 2.18707 A8 1.99404 0.00025 0.00496 0.00414 0.00910 2.00313 A9 2.10182 0.00021 -0.00516 -0.00372 -0.00888 2.09294 A10 2.14785 -0.00001 0.00007 0.00026 0.00033 2.14818 A11 2.16098 -0.00005 -0.00003 0.00031 0.00027 2.16125 A12 1.97436 0.00006 -0.00004 -0.00057 -0.00062 1.97374 D1 -3.13551 0.00006 0.00056 0.00471 0.00526 -3.13025 D2 0.00272 0.00001 -0.00008 0.00191 0.00182 0.00454 D3 0.00089 0.00001 0.00057 -0.00010 0.00048 0.00137 D4 3.13911 -0.00004 -0.00007 -0.00289 -0.00296 3.13616 D5 0.19564 0.00021 0.03295 0.12548 0.15846 0.35410 D6 -2.95086 0.00016 0.03294 0.12091 0.15385 -2.79701 D7 -2.95086 0.00016 0.03293 0.12092 0.15385 -2.79701 D8 0.18582 0.00011 0.03292 0.11635 0.14925 0.33506 D9 3.13912 -0.00004 -0.00007 -0.00290 -0.00296 3.13616 D10 0.00089 0.00001 0.00057 -0.00010 0.00048 0.00137 D11 0.00272 0.00001 -0.00008 0.00191 0.00182 0.00454 D12 -3.13551 0.00006 0.00056 0.00471 0.00526 -3.13025 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.185082 0.001800 NO RMS Displacement 0.082702 0.001200 NO Predicted change in Energy=-5.296388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.159749 1.351711 -0.031899 2 6 0 -6.857894 2.087077 -1.103922 3 1 0 -6.753825 1.623948 0.950341 4 1 0 -7.229616 1.883062 -2.096868 5 1 0 -6.217368 2.955306 -1.061708 6 6 0 -8.027243 0.169980 -0.031938 7 6 0 -8.329090 -0.565327 -1.104003 8 1 0 -8.433178 -0.102313 0.950284 9 1 0 -8.969616 -1.433558 -1.061845 10 1 0 -7.957357 -0.361256 -2.096935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334583 0.000000 3 H 1.097125 2.108392 0.000000 4 H 2.133380 1.079695 3.094996 0.000000 5 H 2.126054 1.079758 2.471568 1.801641 0.000000 6 C 1.465959 2.488331 2.168061 2.799071 3.477660 7 C 2.488333 3.033095 3.390385 2.861684 4.105608 8 H 2.168062 3.390385 2.408361 3.830850 4.278664 9 H 3.477661 4.105607 4.278663 3.885722 5.180443 10 H 2.799073 2.861683 3.830850 2.359358 3.885723 6 7 8 9 10 6 C 0.000000 7 C 1.334583 0.000000 8 H 1.097126 2.108390 0.000000 9 H 2.126054 1.079757 2.471566 0.000000 10 H 2.133380 1.079697 3.094996 1.801641 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 -0.729771 0.569659 -0.068518 2 6 0 -1.515711 -0.502386 0.050349 3 1 0 -1.171918 1.551889 -0.276872 4 1 0 -1.149664 -1.495325 0.264414 5 1 0 -2.589678 -0.460200 -0.053052 6 6 0 0.729769 0.569658 0.068518 7 6 0 1.515712 -0.502385 -0.050349 8 1 0 1.171918 1.551889 0.276873 9 1 0 2.589678 -0.460199 0.053052 10 1 0 1.149664 -1.495325 -0.264415 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9739654 5.7861047 4.5738918 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 70.6708833597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000281 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467598356658E-01 A.U. after 12 cycles NFock= 11 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 0.001658471 0.001516997 0.001603040 2 6 -0.000416949 -0.000015791 -0.000686860 3 1 -0.000754878 -0.001191555 -0.000473802 4 1 -0.000280217 -0.000193761 -0.000495472 5 1 0.000218712 0.000265636 0.000052953 6 6 -0.001659052 -0.001517643 0.001603926 7 6 0.000417790 0.000016710 -0.000687750 8 1 0.000755173 0.001191865 -0.000474066 9 1 -0.000219049 -0.000266064 0.000053053 10 1 0.000279999 0.000193605 -0.000495023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659052 RMS 0.000855151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544969 RMS 0.000603640 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= -9.26D-05 DEPred=-5.30D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 8.1723D-01 9.2581D-01 Trust test= 1.75D+00 RLast= 3.09D-01 DXMaxT set to 8.17D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00022 0.01719 0.01727 0.03064 0.03069 Eigenvalues --- 0.03069 0.03071 0.15889 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.20025 0.22000 0.24930 Eigenvalues --- 0.32343 0.33875 0.33875 0.33875 0.33876 Eigenvalues --- 0.37411 0.54284 0.60481 1.04434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.94248395D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77885 0.26793 -1.04679 Iteration 1 RMS(Cart)= 0.10889990 RMS(Int)= 0.09292649 Iteration 2 RMS(Cart)= 0.10899190 RMS(Int)= 0.02362570 Iteration 3 RMS(Cart)= 0.03773548 RMS(Int)= 0.00054588 Iteration 4 RMS(Cart)= 0.00073318 RMS(Int)= 0.00005914 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52200 0.00083 -0.00397 0.00015 -0.00382 2.51817 R2 2.07327 -0.00100 0.00984 0.00637 0.01620 2.08947 R3 2.77026 0.00056 -0.00909 -0.00230 -0.01139 2.75887 R4 2.04033 0.00059 -0.00188 0.00054 -0.00133 2.03900 R5 2.04045 0.00035 -0.00023 0.00118 0.00095 2.04140 R6 2.52200 0.00083 -0.00397 0.00014 -0.00383 2.51817 R7 2.07327 -0.00100 0.00984 0.00637 0.01621 2.08948 R8 2.04044 0.00035 -0.00024 0.00118 0.00094 2.04139 R9 2.04033 0.00059 -0.00187 0.00055 -0.00133 2.03900 A1 2.09294 0.00154 -0.01587 -0.00600 -0.02189 2.07105 A2 2.18707 -0.00083 0.00015 -0.00253 -0.00240 2.18467 A3 2.00313 -0.00071 0.01570 0.00848 0.02416 2.02729 A4 2.16125 -0.00014 0.00016 -0.00027 -0.00012 2.16113 A5 2.14818 0.00002 0.00038 0.00072 0.00109 2.14927 A6 1.97374 0.00011 -0.00055 -0.00048 -0.00104 1.97270 A7 2.18707 -0.00083 0.00015 -0.00253 -0.00239 2.18468 A8 2.00313 -0.00071 0.01570 0.00848 0.02416 2.02729 A9 2.09294 0.00154 -0.01588 -0.00601 -0.02190 2.07104 A10 2.14818 0.00002 0.00038 0.00072 0.00110 2.14928 A11 2.16125 -0.00013 0.00016 -0.00027 -0.00013 2.16112 A12 1.97374 0.00011 -0.00055 -0.00048 -0.00104 1.97270 D1 -3.13025 0.00004 0.00507 0.00795 0.01294 -3.11731 D2 0.00454 0.00003 0.00128 0.00336 0.00455 0.00909 D3 0.00137 0.00000 0.00136 0.00062 0.00206 0.00343 D4 3.13616 -0.00001 -0.00243 -0.00398 -0.00632 3.12984 D5 0.35410 0.00023 0.18064 0.29491 0.47573 0.82983 D6 -2.79701 0.00020 0.17703 0.28784 0.46487 -2.33214 D7 -2.79701 0.00020 0.17703 0.28784 0.46486 -2.33215 D8 0.33506 0.00018 0.17342 0.28076 0.45401 0.78907 D9 3.13616 -0.00001 -0.00242 -0.00398 -0.00632 3.12984 D10 0.00137 0.00000 0.00136 0.00062 0.00206 0.00344 D11 0.00454 0.00003 0.00128 0.00336 0.00455 0.00909 D12 -3.13025 0.00004 0.00506 0.00795 0.01294 -3.11731 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.511645 0.001800 NO RMS Displacement 0.251104 0.001200 NO Predicted change in Energy=-1.266179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.105048 1.303315 -0.077705 2 6 0 -6.917724 2.167596 -1.074521 3 1 0 -6.495419 1.410231 0.838535 4 1 0 -7.480350 2.153804 -1.995108 5 1 0 -6.191161 2.966050 -1.035252 6 6 0 -8.081938 0.218379 -0.077743 7 6 0 -8.269262 -0.645849 -1.074605 8 1 0 -8.691584 0.111410 0.838485 9 1 0 -8.995826 -1.444298 -1.035389 10 1 0 -7.706624 -0.632006 -1.995190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332559 0.000000 3 H 1.105700 2.100411 0.000000 4 H 2.130873 1.078990 3.090715 0.000000 5 H 2.125270 1.080262 2.454429 1.800854 0.000000 6 C 1.459932 2.479598 2.185662 2.789994 3.470094 7 C 2.479606 3.121237 3.321759 3.050863 4.167237 8 H 2.185667 3.321757 2.551485 3.696987 4.232254 9 H 3.470098 4.167230 4.232252 4.020456 5.226596 10 H 2.790003 3.050863 3.696991 2.794985 4.020462 6 7 8 9 10 6 C 0.000000 7 C 1.332558 0.000000 8 H 1.105706 2.100407 0.000000 9 H 2.125269 1.080256 2.454423 0.000000 10 H 2.130872 1.078995 3.090717 1.800854 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 -0.712717 0.529323 -0.157761 2 6 0 -1.557076 -0.467520 0.105061 3 1 0 -1.106151 1.445557 -0.635567 4 1 0 -1.267837 -1.388105 0.587847 5 1 0 -2.609873 -0.428276 -0.133781 6 6 0 0.712712 0.529320 0.157759 7 6 0 1.557080 -0.467515 -0.105060 8 1 0 1.106150 1.445554 0.635575 9 1 0 2.609870 -0.428274 0.133786 10 1 0 1.267842 -1.388103 -0.587853 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1362441 5.4799245 4.5841669 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 70.5333195265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.004016 0.000000 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.470354762070E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.007247902 0.005946577 0.005650848 2 6 -0.001144878 0.000830825 -0.002397780 3 1 -0.004314183 -0.003942971 -0.002245237 4 1 -0.000460183 -0.000604844 -0.001014690 5 1 0.000113584 0.000043474 0.000006485 6 6 -0.007250700 -0.005948046 0.005653864 7 6 0.001148850 -0.000828231 -0.002401110 8 1 0.004315832 0.003943771 -0.002246407 9 1 -0.000115185 -0.000045148 0.000006846 10 1 0.000458962 0.000604592 -0.001012818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007250700 RMS 0.003351275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005492676 RMS 0.002191096 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 2.76D-04 DEPred=-1.27D-04 R=-2.18D+00 Trust test=-2.18D+00 RLast= 9.32D-01 DXMaxT set to 4.09D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73049. Iteration 1 RMS(Cart)= 0.10987820 RMS(Int)= 0.04915668 Iteration 2 RMS(Cart)= 0.07616269 RMS(Int)= 0.00243419 Iteration 3 RMS(Cart)= 0.00364813 RMS(Int)= 0.00000930 Iteration 4 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000901 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51817 0.00251 0.00279 0.00000 0.00279 2.52097 R2 2.08947 -0.00462 -0.01184 0.00000 -0.01184 2.07763 R3 2.75887 0.00265 0.00832 0.00000 0.00832 2.76719 R4 2.03900 0.00111 0.00097 0.00000 0.00097 2.03997 R5 2.04140 0.00011 -0.00070 0.00000 -0.00070 2.04070 R6 2.51817 0.00251 0.00279 0.00000 0.00279 2.52096 R7 2.08948 -0.00462 -0.01184 0.00000 -0.01184 2.07764 R8 2.04139 0.00011 -0.00069 0.00000 -0.00069 2.04070 R9 2.03900 0.00111 0.00097 0.00000 0.00097 2.03997 A1 2.07105 0.00549 0.01599 0.00000 0.01600 2.08705 A2 2.18467 -0.00217 0.00176 0.00000 0.00176 2.18643 A3 2.02729 -0.00332 -0.01765 0.00000 -0.01765 2.00965 A4 2.16113 -0.00050 0.00009 0.00000 0.00009 2.16122 A5 2.14927 0.00023 -0.00080 0.00000 -0.00079 2.14847 A6 1.97270 0.00028 0.00076 0.00000 0.00076 1.97346 A7 2.18468 -0.00217 0.00175 0.00000 0.00175 2.18643 A8 2.02729 -0.00332 -0.01765 0.00000 -0.01765 2.00965 A9 2.07104 0.00549 0.01600 0.00000 0.01600 2.08704 A10 2.14928 0.00023 -0.00080 0.00000 -0.00080 2.14848 A11 2.16112 -0.00050 0.00009 0.00000 0.00009 2.16122 A12 1.97270 0.00028 0.00076 0.00000 0.00076 1.97346 D1 -3.11731 -0.00050 -0.00945 0.00000 -0.00944 -3.12675 D2 0.00909 -0.00006 -0.00333 0.00000 -0.00331 0.00578 D3 0.00343 -0.00029 -0.00151 0.00000 -0.00152 0.00192 D4 3.12984 0.00014 0.00462 0.00000 0.00461 3.13444 D5 0.82983 -0.00046 -0.34751 0.00000 -0.34754 0.48229 D6 -2.33214 -0.00016 -0.33958 0.00000 -0.33958 -2.67173 D7 -2.33215 -0.00016 -0.33958 0.00000 -0.33958 -2.67173 D8 0.78907 0.00013 -0.33165 0.00000 -0.33162 0.45745 D9 3.12984 0.00014 0.00462 0.00000 0.00460 3.13444 D10 0.00344 -0.00029 -0.00151 0.00000 -0.00152 0.00192 D11 0.00909 -0.00006 -0.00333 0.00000 -0.00331 0.00578 D12 -3.11731 -0.00050 -0.00945 0.00000 -0.00944 -3.12675 Item Value Threshold Converged? Maximum Force 0.005493 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.382124 0.001800 NO RMS Displacement 0.184238 0.001200 NO Predicted change in Energy=-8.791838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.144086 1.338860 -0.040617 2 6 0 -6.876557 2.106713 -1.098202 3 1 0 -6.679205 1.569117 0.928726 4 1 0 -7.304359 1.951600 -2.077108 5 1 0 -6.211435 2.956463 -1.056854 6 6 0 -8.042905 0.182832 -0.040656 7 6 0 -8.310427 -0.584964 -1.098284 8 1 0 -8.507799 -0.047482 0.928671 9 1 0 -8.975549 -1.434713 -1.056990 10 1 0 -7.882615 -0.429795 -2.077179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334037 0.000000 3 H 1.099436 2.106275 0.000000 4 H 2.132705 1.079505 3.093889 0.000000 5 H 2.125844 1.079894 2.466995 1.801430 0.000000 6 C 1.464334 2.485979 2.172824 2.796628 3.475624 7 C 2.485982 3.049772 3.377828 2.899039 4.116939 8 H 2.172826 3.377827 2.440727 3.805168 4.270746 9 H 3.475626 4.116936 4.270745 3.911602 5.188713 10 H 2.796631 2.899038 3.805169 2.450596 3.911604 6 7 8 9 10 6 C 0.000000 7 C 1.334037 0.000000 8 H 1.099439 2.106273 0.000000 9 H 2.125844 1.079891 2.466992 0.000000 10 H 2.132705 1.079508 3.093889 1.801430 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 -0.726240 0.561940 -0.092983 2 6 0 -1.523405 -0.495668 0.067173 3 1 0 -1.160950 1.531275 -0.376138 4 1 0 -1.172252 -1.474567 0.356620 5 1 0 -2.593320 -0.454346 -0.073341 6 6 0 0.726238 0.561939 0.092982 7 6 0 1.523407 -0.495666 -0.067173 8 1 0 1.160951 1.531274 0.376141 9 1 0 2.593319 -0.454345 0.073342 10 1 0 1.172254 -1.474567 -0.356621 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1855900 5.7255651 4.5781397 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 70.6438341378 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: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000553 0.000000 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.003594 0.000000 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467208003450E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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 0.002962955 0.002648478 0.002861493 2 6 -0.000547673 0.000172280 -0.001291036 3 1 -0.001609325 -0.002026464 -0.001008148 4 1 -0.000358051 -0.000285928 -0.000607881 5 1 0.000192051 0.000211073 0.000045349 6 6 -0.002964054 -0.002649450 0.002863047 7 6 0.000549240 -0.000170770 -0.001292623 8 1 0.001609932 0.002026963 -0.001008693 9 1 -0.000192697 -0.000211865 0.000045521 10 1 0.000357621 0.000285684 -0.000607028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964054 RMS 0.001513691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633442 RMS 0.001030387 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.01710 0.01727 0.03069 0.03069 Eigenvalues --- 0.03072 0.03082 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16045 0.20756 0.22000 0.23761 Eigenvalues --- 0.33189 0.33875 0.33875 0.33875 0.33890 Eigenvalues --- 0.37794 0.47323 0.60481 0.93485 RFO step: Lambda=-1.06619690D-04 EMin= 6.49011189D-04 Quartic linear search produced a step of 0.11124. Iteration 1 RMS(Cart)= 0.05316284 RMS(Int)= 0.00124965 Iteration 2 RMS(Cart)= 0.00188113 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52097 0.00138 -0.00011 -0.00067 -0.00078 2.52019 R2 2.07763 -0.00199 0.00049 0.00021 0.00070 2.07833 R3 2.76719 0.00096 -0.00034 0.00115 0.00081 2.76800 R4 2.03997 0.00073 -0.00004 0.00209 0.00205 2.04202 R5 2.04070 0.00029 0.00003 0.00184 0.00187 2.04258 R6 2.52096 0.00138 -0.00011 -0.00067 -0.00078 2.52018 R7 2.07764 -0.00199 0.00049 0.00021 0.00070 2.07833 R8 2.04070 0.00029 0.00003 0.00184 0.00187 2.04257 R9 2.03997 0.00073 -0.00004 0.00209 0.00205 2.04203 A1 2.08705 0.00263 -0.00066 0.00629 0.00563 2.09268 A2 2.18643 -0.00127 -0.00007 -0.00598 -0.00605 2.18037 A3 2.00965 -0.00136 0.00072 -0.00031 0.00041 2.01006 A4 2.16122 -0.00024 0.00000 -0.00166 -0.00167 2.15955 A5 2.14847 0.00008 0.00003 0.00027 0.00030 2.14878 A6 1.97346 0.00016 -0.00003 0.00139 0.00136 1.97482 A7 2.18643 -0.00127 -0.00007 -0.00598 -0.00605 2.18038 A8 2.00965 -0.00136 0.00072 -0.00031 0.00041 2.01006 A9 2.08704 0.00263 -0.00066 0.00629 0.00563 2.09267 A10 2.14848 0.00008 0.00003 0.00027 0.00030 2.14878 A11 2.16122 -0.00024 0.00000 -0.00166 -0.00167 2.15955 A12 1.97346 0.00016 -0.00003 0.00139 0.00136 1.97482 D1 -3.12675 -0.00003 0.00039 0.00016 0.00055 -3.12619 D2 0.00578 0.00001 0.00014 0.00011 0.00024 0.00602 D3 0.00192 -0.00004 0.00006 -0.00058 -0.00052 0.00140 D4 3.13444 0.00001 -0.00019 -0.00064 -0.00083 3.13361 D5 0.48229 0.00014 0.01426 0.08680 0.10106 0.58334 D6 -2.67173 0.00016 0.01394 0.08613 0.10007 -2.57166 D7 -2.67173 0.00016 0.01394 0.08613 0.10007 -2.57166 D8 0.45745 0.00018 0.01361 0.08546 0.09907 0.55652 D9 3.13444 0.00001 -0.00019 -0.00064 -0.00083 3.13361 D10 0.00192 -0.00004 0.00006 -0.00058 -0.00052 0.00140 D11 0.00578 0.00001 0.00014 0.00011 0.00024 0.00602 D12 -3.12675 -0.00003 0.00039 0.00017 0.00056 -3.12619 Item Value Threshold Converged? Maximum Force 0.002633 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.116037 0.001800 NO RMS Displacement 0.053236 0.001200 NO Predicted change in Energy=-5.726518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.130757 1.328521 -0.046133 2 6 0 -6.892043 2.119027 -1.093354 3 1 0 -6.623317 1.518271 0.910982 4 1 0 -7.365763 1.997876 -2.056988 5 1 0 -6.207223 2.954563 -1.058563 6 6 0 -8.056234 0.193171 -0.046171 7 6 0 -8.294941 -0.597277 -1.093436 8 1 0 -8.563686 0.003365 0.910930 9 1 0 -8.979761 -1.432813 -1.058699 10 1 0 -7.821210 -0.476073 -2.057061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333624 0.000000 3 H 1.099805 2.109617 0.000000 4 H 2.132323 1.080592 3.096788 0.000000 5 H 2.126486 1.080884 2.472888 1.803973 0.000000 6 C 1.464762 2.482106 2.173772 2.788744 3.474056 7 C 2.482109 3.057193 3.359697 2.920039 4.120116 8 H 2.173774 3.359697 2.461701 3.771158 4.259271 9 H 3.474057 4.120113 4.259269 3.920612 5.189994 10 H 2.788748 2.920039 3.771159 2.515523 3.920615 6 7 8 9 10 6 C 0.000000 7 C 1.333624 0.000000 8 H 1.099807 2.109616 0.000000 9 H 2.126485 1.080882 2.472886 0.000000 10 H 2.132323 1.080594 3.096789 1.803973 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 -0.723641 0.556647 -0.112814 2 6 0 -1.526488 -0.490597 0.080242 3 1 0 -1.143658 1.513755 -0.455014 4 1 0 -1.182710 -1.454225 0.427970 5 1 0 -2.593470 -0.455833 -0.089028 6 6 0 0.723639 0.556646 0.112813 7 6 0 1.526490 -0.490595 -0.080241 8 1 0 1.143659 1.513755 0.455015 9 1 0 2.593469 -0.455831 0.089029 10 1 0 1.182712 -1.454226 -0.427972 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2688579 5.6932877 4.5939555 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 70.6339447053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000528 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466275758267E-01 A.U. after 11 cycles NFock= 10 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 0.003109964 0.002560711 0.003045772 2 6 -0.000247365 0.000689763 -0.001497254 3 1 -0.001815567 -0.001891479 -0.001363896 4 1 -0.000102727 -0.000149896 -0.000148178 5 1 -0.000181751 -0.000195538 -0.000036627 6 6 -0.003110941 -0.002561486 0.003047262 7 6 0.000248953 -0.000688506 -0.001498688 8 1 0.001816167 0.001891936 -0.001364578 9 1 0.000181043 0.000194755 -0.000036503 10 1 0.000102224 0.000149740 -0.000147309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110941 RMS 0.001573954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352010 RMS 0.000996086 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 Update second derivatives using D2CorX and points 6 5 7 8 DE= -9.32D-05 DEPred=-5.73D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 6.8721D-01 6.0167D-01 Trust test= 1.63D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.01714 0.01734 0.03069 0.03069 Eigenvalues --- 0.03075 0.03103 0.12604 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16455 0.21166 0.22000 Eigenvalues --- 0.32393 0.33875 0.33875 0.33875 0.33881 Eigenvalues --- 0.37520 0.45861 0.60481 0.87245 RFO step: Lambda=-1.08608701D-04 EMin= 5.88173357D-04 Quartic linear search produced a step of 1.51310. Iteration 1 RMS(Cart)= 0.07087835 RMS(Int)= 0.00226445 Iteration 2 RMS(Cart)= 0.00344557 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52019 0.00143 -0.00118 0.00044 -0.00074 2.51944 R2 2.07833 -0.00235 0.00105 -0.00616 -0.00511 2.07322 R3 2.76800 0.00127 0.00122 0.00495 0.00617 2.77417 R4 2.04202 0.00019 0.00311 0.00032 0.00342 2.04544 R5 2.04258 -0.00027 0.00283 -0.00071 0.00212 2.04470 R6 2.52018 0.00143 -0.00118 0.00044 -0.00074 2.51944 R7 2.07833 -0.00235 0.00105 -0.00617 -0.00511 2.07322 R8 2.04257 -0.00027 0.00283 -0.00071 0.00212 2.04469 R9 2.04203 0.00019 0.00311 0.00031 0.00342 2.04545 A1 2.09268 0.00225 0.00852 0.01088 0.01940 2.11208 A2 2.18037 -0.00079 -0.00916 -0.00359 -0.01275 2.16762 A3 2.01006 -0.00146 0.00062 -0.00731 -0.00669 2.00337 A4 2.15955 -0.00018 -0.00252 -0.00138 -0.00390 2.15565 A5 2.14878 0.00012 0.00046 0.00045 0.00091 2.14969 A6 1.97482 0.00006 0.00206 0.00093 0.00299 1.97781 A7 2.18038 -0.00079 -0.00916 -0.00359 -0.01275 2.16763 A8 2.01006 -0.00146 0.00062 -0.00731 -0.00669 2.00337 A9 2.09267 0.00225 0.00852 0.01089 0.01941 2.11208 A10 2.14878 0.00012 0.00046 0.00045 0.00090 2.14969 A11 2.15955 -0.00018 -0.00252 -0.00138 -0.00390 2.15565 A12 1.97482 0.00006 0.00206 0.00093 0.00299 1.97781 D1 -3.12619 -0.00004 0.00084 -0.00018 0.00067 -3.12552 D2 0.00602 0.00000 0.00037 -0.00061 -0.00022 0.00580 D3 0.00140 -0.00005 -0.00079 -0.00148 -0.00228 -0.00088 D4 3.13361 -0.00001 -0.00126 -0.00191 -0.00318 3.13044 D5 0.58334 0.00010 0.15291 -0.01793 0.13496 0.71830 D6 -2.57166 0.00011 0.15141 -0.01905 0.13236 -2.43930 D7 -2.57166 0.00011 0.15141 -0.01905 0.13236 -2.43930 D8 0.55652 0.00013 0.14991 -0.02017 0.12977 0.68629 D9 3.13361 -0.00001 -0.00126 -0.00191 -0.00318 3.13044 D10 0.00140 -0.00005 -0.00078 -0.00148 -0.00228 -0.00088 D11 0.00602 0.00000 0.00037 -0.00061 -0.00022 0.00580 D12 -3.12619 -0.00004 0.00084 -0.00018 0.00067 -3.12552 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.153313 0.001800 NO RMS Displacement 0.070995 0.001200 NO Predicted change in Energy=-1.261930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.111743 1.314640 -0.053760 2 6 0 -6.912377 2.134390 -1.086122 3 1 0 -6.557052 1.441660 0.884225 4 1 0 -7.446893 2.055147 -2.023996 5 1 0 -6.204369 2.952310 -1.064404 6 6 0 -8.075250 0.207051 -0.053796 7 6 0 -8.274606 -0.612641 -1.086206 8 1 0 -8.629950 0.079978 0.884177 9 1 0 -8.982614 -1.430560 -1.064540 10 1 0 -7.740081 -0.533346 -2.024072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333233 0.000000 3 H 1.097101 2.118583 0.000000 4 H 2.131316 1.082403 3.102569 0.000000 5 H 2.127602 1.082007 2.490703 1.808199 0.000000 6 C 1.468025 2.476410 2.170038 2.773442 3.472458 7 C 2.476410 3.066244 3.324567 2.946465 4.122527 8 H 2.170039 3.324567 2.480138 3.709231 4.234466 9 H 3.472458 4.122526 4.234464 3.927996 5.189238 10 H 2.773444 2.946466 3.709231 2.605044 3.927998 6 7 8 9 10 6 C 0.000000 7 C 1.333232 0.000000 8 H 1.097102 2.118584 0.000000 9 H 2.127601 1.082006 2.490702 0.000000 10 H 2.131317 1.082404 3.102571 1.808199 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 -0.720429 0.549153 -0.140557 2 6 0 -1.530089 -0.483234 0.096378 3 1 0 -1.107662 1.487131 -0.557545 4 1 0 -1.194323 -1.421103 0.519765 5 1 0 -2.592364 -0.461542 -0.108174 6 6 0 0.720429 0.549153 0.140557 7 6 0 1.530090 -0.483234 -0.096378 8 1 0 1.107662 1.487132 0.557545 9 1 0 2.592363 -0.461541 0.108175 10 1 0 1.194324 -1.421104 -0.519766 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3450520 5.6510855 4.6224860 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 70.6299974529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001037 0.000000 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464877339144E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.001334119 0.001266338 0.001809570 2 6 0.000284185 0.001227329 -0.001064604 3 1 -0.000961680 -0.000780305 -0.001131186 4 1 0.000473556 0.000053356 0.000540567 5 1 -0.000640337 -0.000691824 -0.000154339 6 6 -0.001334345 -0.001266358 0.001810110 7 6 -0.000283679 -0.001227044 -0.001065110 8 1 0.000961966 0.000780419 -0.001131665 9 1 0.000640009 0.000691441 -0.000154338 10 1 -0.000473794 -0.000053352 0.000540995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810110 RMS 0.000953090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544290 RMS 0.000623067 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 6 7 8 9 DE= -1.40D-04 DEPred=-1.26D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.0119D+00 8.0200D-01 Trust test= 1.11D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00079 0.01735 0.01775 0.03069 0.03069 Eigenvalues --- 0.03074 0.03123 0.10922 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16223 0.21456 0.22000 Eigenvalues --- 0.32212 0.33875 0.33875 0.33875 0.33878 Eigenvalues --- 0.36453 0.41903 0.60481 0.82770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.22552956D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35636 -0.35636 Iteration 1 RMS(Cart)= 0.02952915 RMS(Int)= 0.00038261 Iteration 2 RMS(Cart)= 0.00052177 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51944 0.00090 -0.00026 0.00034 0.00008 2.51952 R2 2.07322 -0.00154 -0.00182 -0.00319 -0.00501 2.06821 R3 2.77417 0.00113 0.00220 0.00197 0.00416 2.77833 R4 2.04544 -0.00071 0.00122 -0.00232 -0.00110 2.04434 R5 2.04470 -0.00095 0.00076 -0.00273 -0.00198 2.04272 R6 2.51944 0.00091 -0.00026 0.00034 0.00008 2.51952 R7 2.07322 -0.00154 -0.00182 -0.00319 -0.00501 2.06821 R8 2.04469 -0.00094 0.00076 -0.00273 -0.00197 2.04272 R9 2.04545 -0.00071 0.00122 -0.00232 -0.00110 2.04435 A1 2.11208 0.00046 0.00691 0.00091 0.00782 2.11990 A2 2.16762 0.00040 -0.00454 0.00185 -0.00269 2.16493 A3 2.00337 -0.00085 -0.00238 -0.00270 -0.00508 1.99829 A4 2.15565 0.00003 -0.00139 0.00023 -0.00116 2.15449 A5 2.14969 0.00013 0.00032 0.00067 0.00099 2.15068 A6 1.97781 -0.00015 0.00106 -0.00087 0.00019 1.97800 A7 2.16763 0.00040 -0.00454 0.00185 -0.00269 2.16493 A8 2.00337 -0.00085 -0.00238 -0.00270 -0.00508 1.99829 A9 2.11208 0.00046 0.00692 0.00091 0.00782 2.11990 A10 2.14969 0.00013 0.00032 0.00067 0.00099 2.15068 A11 2.15565 0.00003 -0.00139 0.00023 -0.00116 2.15449 A12 1.97781 -0.00015 0.00106 -0.00087 0.00019 1.97800 D1 -3.12552 -0.00013 0.00024 -0.00616 -0.00592 -3.13144 D2 0.00580 -0.00002 -0.00008 -0.00200 -0.00208 0.00372 D3 -0.00088 -0.00006 -0.00081 -0.00103 -0.00184 -0.00273 D4 3.13044 0.00005 -0.00113 0.00312 0.00199 3.13243 D5 0.71830 -0.00002 0.04809 0.00509 0.05319 0.77149 D6 -2.43930 0.00005 0.04717 0.00995 0.05712 -2.38218 D7 -2.43930 0.00005 0.04717 0.00995 0.05712 -2.38218 D8 0.68629 0.00012 0.04624 0.01481 0.06105 0.74734 D9 3.13044 0.00005 -0.00113 0.00312 0.00199 3.13243 D10 -0.00088 -0.00006 -0.00081 -0.00104 -0.00184 -0.00273 D11 0.00580 -0.00002 -0.00008 -0.00200 -0.00208 0.00372 D12 -3.12552 -0.00013 0.00024 -0.00616 -0.00592 -3.13144 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.063593 0.001800 NO RMS Displacement 0.029554 0.001200 NO Predicted change in Energy=-2.695977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.105195 1.310350 -0.058215 2 6 0 -6.920143 2.144402 -1.081802 3 1 0 -6.532032 1.408009 0.869021 4 1 0 -7.474675 2.083014 -2.008658 5 1 0 -6.203617 2.953578 -1.064403 6 6 0 -8.081798 0.211342 -0.058250 7 6 0 -8.266840 -0.622653 -1.081887 8 1 0 -8.654970 0.113630 0.868975 9 1 0 -8.983365 -1.431829 -1.064539 10 1 0 -7.712299 -0.561213 -2.008734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333274 0.000000 3 H 1.094449 2.120994 0.000000 4 H 2.130201 1.081821 3.102458 0.000000 5 H 2.127311 1.080961 2.496951 1.806955 0.000000 6 C 1.470229 2.476656 2.166476 2.770532 3.472717 7 C 2.476656 3.077367 3.307444 2.967670 4.128755 8 H 2.166476 3.307445 2.486419 3.681351 4.220471 9 H 3.472717 4.128755 4.220471 3.939750 5.192186 10 H 2.770532 2.967670 3.681350 2.654883 3.939751 6 7 8 9 10 6 C 0.000000 7 C 1.333274 0.000000 8 H 1.094449 2.120995 0.000000 9 H 2.127311 1.080961 2.496951 0.000000 10 H 2.130201 1.081821 3.102459 1.806955 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 -0.719429 0.544743 -0.151046 2 6 0 -1.535272 -0.478869 0.102406 3 1 0 -1.088794 1.471973 -0.600082 4 1 0 -1.206642 -1.405721 0.553277 5 1 0 -2.593418 -0.461496 -0.117826 6 6 0 0.719429 0.544743 0.151046 7 6 0 1.535272 -0.478869 -0.102406 8 1 0 1.088794 1.471974 0.600081 9 1 0 2.593418 -0.461495 0.117825 10 1 0 1.206642 -1.405721 -0.553277 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4508238 5.6126703 4.6250460 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 70.6213670919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000780 0.000000 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464563312247E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 0.000371115 0.000123889 0.000446315 2 6 0.000303605 0.000484797 -0.000400773 3 1 -0.000253160 -0.000099024 -0.000280655 4 1 0.000227312 0.000090350 0.000286190 5 1 -0.000372143 -0.000250278 -0.000051069 6 6 -0.000371007 -0.000123820 0.000446436 7 6 -0.000303576 -0.000484877 -0.000400789 8 1 0.000253154 0.000099032 -0.000280809 9 1 0.000372072 0.000250233 -0.000051098 10 1 -0.000227373 -0.000090301 0.000286253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484877 RMS 0.000298698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445247 RMS 0.000240586 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 6 7 8 9 10 DE= -3.14D-05 DEPred=-2.70D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.3488D+00 3.4787D-01 Trust test= 1.16D+00 RLast= 1.16D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00085 0.01745 0.01838 0.03033 0.03069 Eigenvalues --- 0.03069 0.03192 0.11201 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16114 0.21683 0.22000 Eigenvalues --- 0.31595 0.33845 0.33875 0.33875 0.33875 Eigenvalues --- 0.34647 0.39298 0.60481 0.80305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.41371093D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29578 -0.37110 0.07532 Iteration 1 RMS(Cart)= 0.00407591 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51952 0.00035 0.00008 0.00020 0.00028 2.51980 R2 2.06821 -0.00038 -0.00110 -0.00058 -0.00168 2.06653 R3 2.77833 0.00045 0.00077 0.00059 0.00136 2.77969 R4 2.04434 -0.00037 -0.00058 -0.00056 -0.00114 2.04320 R5 2.04272 -0.00043 -0.00074 -0.00070 -0.00144 2.04128 R6 2.51952 0.00035 0.00008 0.00020 0.00028 2.51980 R7 2.06821 -0.00038 -0.00110 -0.00058 -0.00168 2.06653 R8 2.04272 -0.00043 -0.00074 -0.00070 -0.00144 2.04128 R9 2.04435 -0.00037 -0.00058 -0.00056 -0.00114 2.04320 A1 2.11990 -0.00009 0.00085 0.00019 0.00104 2.12094 A2 2.16493 0.00037 0.00016 0.00087 0.00103 2.16596 A3 1.99829 -0.00028 -0.00100 -0.00111 -0.00212 1.99617 A4 2.15449 0.00006 -0.00005 0.00021 0.00015 2.15464 A5 2.15068 0.00006 0.00022 0.00020 0.00043 2.15110 A6 1.97800 -0.00011 -0.00017 -0.00043 -0.00060 1.97740 A7 2.16493 0.00037 0.00016 0.00087 0.00103 2.16596 A8 1.99829 -0.00028 -0.00100 -0.00111 -0.00212 1.99617 A9 2.11990 -0.00009 0.00085 0.00019 0.00104 2.12094 A10 2.15068 0.00006 0.00023 0.00020 0.00043 2.15110 A11 2.15449 0.00006 -0.00005 0.00021 0.00015 2.15464 A12 1.97800 -0.00011 -0.00017 -0.00043 -0.00060 1.97740 D1 -3.13144 0.00003 -0.00180 0.00353 0.00173 -3.12971 D2 0.00372 -0.00005 -0.00060 -0.00062 -0.00122 0.00250 D3 -0.00273 -0.00003 -0.00037 -0.00177 -0.00214 -0.00487 D4 3.13243 -0.00010 0.00083 -0.00592 -0.00509 3.12734 D5 0.77149 0.00006 0.00557 0.00192 0.00749 0.77898 D6 -2.38218 0.00001 0.00692 -0.00304 0.00389 -2.37829 D7 -2.38218 0.00001 0.00693 -0.00304 0.00388 -2.37829 D8 0.74734 -0.00004 0.00828 -0.00800 0.00028 0.74763 D9 3.13243 -0.00010 0.00083 -0.00592 -0.00509 3.12734 D10 -0.00273 -0.00003 -0.00037 -0.00177 -0.00214 -0.00487 D11 0.00372 -0.00005 -0.00060 -0.00062 -0.00122 0.00250 D12 -3.13144 0.00003 -0.00180 0.00353 0.00173 -3.12971 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000241 0.000300 YES Maximum Displacement 0.010375 0.001800 NO RMS Displacement 0.004078 0.001200 NO Predicted change in Energy=-3.715363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.103862 1.309643 -0.060142 2 6 0 -6.919007 2.146623 -1.081566 3 1 0 -6.532013 1.404189 0.867182 4 1 0 -7.473949 2.088504 -2.007682 5 1 0 -6.204360 2.956386 -1.061850 6 6 0 -8.083131 0.212048 -0.060177 7 6 0 -8.267976 -0.624874 -1.081650 8 1 0 -8.654988 0.117451 0.867136 9 1 0 -8.982624 -1.434637 -1.061987 10 1 0 -7.713026 -0.566703 -2.007758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333422 0.000000 3 H 1.093563 2.120988 0.000000 4 H 2.129907 1.081217 3.101673 0.000000 5 H 2.127036 1.080197 2.497566 1.805457 0.000000 6 C 1.470946 2.478104 2.164985 2.772177 3.473401 7 C 2.478104 3.082355 3.305845 2.974968 4.133319 8 H 2.164985 3.305845 2.482482 3.680284 4.217359 9 H 3.473401 4.133319 4.217360 3.947527 5.196137 10 H 2.772177 2.974968 3.680284 2.665949 3.947527 6 7 8 9 10 6 C 0.000000 7 C 1.333422 0.000000 8 H 1.093563 2.120988 0.000000 9 H 2.127036 1.080197 2.497566 0.000000 10 H 2.129907 1.081217 3.101673 1.805457 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 -0.719440 0.543379 -0.152732 2 6 0 -1.537789 -0.478069 0.102142 3 1 0 -1.085339 1.470698 -0.602262 4 1 0 -1.211906 -1.404181 0.555073 5 1 0 -2.595458 -0.458379 -0.116429 6 6 0 0.719440 0.543380 0.152732 7 6 0 1.537789 -0.478069 -0.102142 8 1 0 1.085338 1.470698 0.602263 9 1 0 2.595458 -0.458379 0.116429 10 1 0 1.211906 -1.404181 -0.555073 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5019175 5.5979044 4.6190515 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 70.6135767412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464529535370E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 -0.000302260 0.000049085 -0.000019791 2 6 0.000002681 0.000117396 0.000044968 3 1 0.000114411 -0.000013613 0.000008686 4 1 0.000073884 -0.000013100 0.000007381 5 1 0.000001222 -0.000053990 -0.000041212 6 6 0.000302290 -0.000048998 -0.000019907 7 6 -0.000002819 -0.000117439 0.000044995 8 1 -0.000114405 0.000013567 0.000008717 9 1 -0.000001167 0.000053998 -0.000041205 10 1 -0.000073836 0.000013094 0.000007367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302290 RMS 0.000094387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115140 RMS 0.000056382 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 6 7 8 9 10 11 DE= -3.38D-06 DEPred=-3.72D-06 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.3488D+00 4.0805D-02 Trust test= 9.09D-01 RLast= 1.36D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01747 0.02077 0.02948 0.03069 Eigenvalues --- 0.03069 0.03689 0.11526 0.15577 0.15999 Eigenvalues --- 0.16000 0.16000 0.16049 0.19268 0.22000 Eigenvalues --- 0.31207 0.32717 0.33875 0.33875 0.33875 Eigenvalues --- 0.33925 0.37591 0.60481 0.78758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.67059003D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72462 0.47833 -0.31122 0.10827 Iteration 1 RMS(Cart)= 0.00094697 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00003 0.00002 0.00006 0.00008 2.51988 R2 2.06653 0.00007 0.00000 0.00029 0.00029 2.06682 R3 2.77969 -0.00001 -0.00020 -0.00009 -0.00029 2.77940 R4 2.04320 -0.00004 -0.00028 0.00006 -0.00022 2.04299 R5 2.04128 -0.00004 -0.00023 0.00005 -0.00019 2.04109 R6 2.51980 0.00003 0.00002 0.00006 0.00008 2.51988 R7 2.06653 0.00007 0.00000 0.00029 0.00029 2.06682 R8 2.04128 -0.00004 -0.00023 0.00005 -0.00019 2.04109 R9 2.04320 -0.00004 -0.00028 0.00006 -0.00022 2.04299 A1 2.12094 -0.00010 -0.00080 -0.00005 -0.00084 2.12009 A2 2.16596 0.00012 0.00055 0.00019 0.00074 2.16670 A3 1.99617 -0.00001 0.00028 -0.00014 0.00013 1.99631 A4 2.15464 0.00002 0.00014 0.00005 0.00020 2.15484 A5 2.15110 0.00002 -0.00001 0.00010 0.00008 2.15119 A6 1.97740 -0.00003 -0.00012 -0.00015 -0.00027 1.97714 A7 2.16596 0.00012 0.00055 0.00019 0.00074 2.16670 A8 1.99617 -0.00001 0.00028 -0.00014 0.00013 1.99631 A9 2.12094 -0.00010 -0.00080 -0.00005 -0.00085 2.12009 A10 2.15110 0.00002 -0.00001 0.00010 0.00008 2.15119 A11 2.15464 0.00002 0.00014 0.00005 0.00020 2.15484 A12 1.97740 -0.00003 -0.00012 -0.00015 -0.00027 1.97714 D1 -3.12971 -0.00009 -0.00175 -0.00041 -0.00216 -3.13187 D2 0.00250 0.00001 -0.00006 -0.00050 -0.00057 0.00193 D3 -0.00487 -0.00001 0.00046 -0.00025 0.00022 -0.00465 D4 3.12734 0.00008 0.00215 -0.00034 0.00181 3.12915 D5 0.77898 -0.00006 -0.00588 0.00319 -0.00269 0.77629 D6 -2.37829 0.00000 -0.00381 0.00334 -0.00047 -2.37876 D7 -2.37829 0.00000 -0.00381 0.00334 -0.00047 -2.37876 D8 0.74763 0.00007 -0.00174 0.00349 0.00175 0.74937 D9 3.12734 0.00008 0.00215 -0.00034 0.00181 3.12915 D10 -0.00487 -0.00001 0.00046 -0.00025 0.00022 -0.00465 D11 0.00250 0.00001 -0.00006 -0.00050 -0.00057 0.00193 D12 -3.12971 -0.00009 -0.00175 -0.00041 -0.00216 -3.13187 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002564 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-7.455229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.104611 1.310208 -0.059913 2 6 0 -6.919091 2.147005 -1.081420 3 1 0 -6.532128 1.405071 0.867165 4 1 0 -7.472592 2.088276 -2.008226 5 1 0 -6.204217 2.956436 -1.061663 6 6 0 -8.082382 0.211484 -0.059949 7 6 0 -8.267893 -0.625256 -1.081504 8 1 0 -8.654874 0.116568 0.867118 9 1 0 -8.982766 -1.434688 -1.061800 10 1 0 -7.714383 -0.566474 -2.008302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333463 0.000000 3 H 1.093714 2.120657 0.000000 4 H 2.129958 1.081102 3.101469 0.000000 5 H 2.127035 1.080098 2.496925 1.805119 0.000000 6 C 1.470793 2.478486 2.165058 2.773081 3.473571 7 C 2.478486 3.082969 3.306421 2.975663 4.133723 8 H 2.165058 3.306421 2.483202 3.681443 4.217910 9 H 3.473571 4.133723 4.217910 3.948116 5.196374 10 H 2.773081 2.975663 3.681443 2.665739 3.948116 6 7 8 9 10 6 C 0.000000 7 C 1.333463 0.000000 8 H 1.093714 2.120657 0.000000 9 H 2.127035 1.080098 2.496925 0.000000 10 H 2.129958 1.081102 3.101469 1.805119 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 -0.719528 0.543483 -0.151943 2 6 0 -1.538100 -0.478048 0.102101 3 1 0 -1.085929 1.470555 -0.601940 4 1 0 -1.212490 -1.404849 0.553542 5 1 0 -2.595549 -0.458317 -0.117040 6 6 0 0.719528 0.543483 0.151943 7 6 0 1.538100 -0.478048 -0.102101 8 1 0 1.085929 1.470555 0.601940 9 1 0 2.595549 -0.458317 0.117040 10 1 0 1.212490 -1.404849 -0.553542 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5064735 5.5965092 4.6174707 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 70.6117026971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522608115E-01 A.U. after 9 cycles NFock= 8 Conv=0.23D-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 -0.000018997 0.000006051 -0.000041359 2 6 0.000004806 -0.000019947 0.000038887 3 1 0.000011032 -0.000004279 0.000019315 4 1 -0.000005246 -0.000000322 -0.000014501 5 1 0.000002857 0.000012753 -0.000002343 6 6 0.000019007 -0.000006047 -0.000041360 7 6 -0.000004813 0.000019934 0.000038893 8 1 -0.000011039 0.000004278 0.000019317 9 1 -0.000002856 -0.000012747 -0.000002344 10 1 0.000005248 0.000000325 -0.000014505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041360 RMS 0.000018200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021780 RMS 0.000010659 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 6 7 8 9 10 11 12 DE= -6.93D-07 DEPred=-7.46D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.53D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01746 0.02227 0.02938 0.03069 Eigenvalues --- 0.03069 0.04464 0.11139 0.15370 0.15999 Eigenvalues --- 0.16000 0.16000 0.16058 0.18366 0.22000 Eigenvalues --- 0.31876 0.33536 0.33875 0.33875 0.33875 Eigenvalues --- 0.34269 0.37366 0.60481 0.80004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.88095291D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33227 -0.23436 -0.16988 0.11338 -0.04141 Iteration 1 RMS(Cart)= 0.00127593 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51988 -0.00002 0.00002 -0.00008 -0.00006 2.51982 R2 2.06682 0.00002 0.00008 0.00001 0.00009 2.06690 R3 2.77940 -0.00001 -0.00001 -0.00001 -0.00002 2.77938 R4 2.04299 0.00002 0.00004 0.00002 0.00005 2.04304 R5 2.04109 0.00001 0.00003 0.00001 0.00003 2.04112 R6 2.51988 -0.00002 0.00002 -0.00008 -0.00006 2.51982 R7 2.06682 0.00002 0.00008 0.00001 0.00009 2.06690 R8 2.04109 0.00001 0.00003 0.00001 0.00003 2.04112 R9 2.04299 0.00002 0.00004 0.00002 0.00005 2.04304 A1 2.12009 0.00000 0.00006 -0.00002 0.00004 2.12013 A2 2.16670 0.00002 0.00001 0.00004 0.00005 2.16676 A3 1.99631 -0.00001 -0.00007 -0.00002 -0.00009 1.99622 A4 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15482 A5 2.15119 0.00000 0.00003 0.00002 0.00006 2.15124 A6 1.97714 0.00000 -0.00004 0.00000 -0.00004 1.97710 A7 2.16670 0.00002 0.00001 0.00004 0.00005 2.16676 A8 1.99631 -0.00001 -0.00007 -0.00002 -0.00009 1.99622 A9 2.12009 0.00000 0.00006 -0.00002 0.00004 2.12013 A10 2.15119 0.00000 0.00003 0.00002 0.00006 2.15124 A11 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15482 A12 1.97714 0.00000 -0.00004 0.00000 -0.00004 1.97710 D1 -3.13187 0.00000 -0.00009 -0.00002 -0.00011 -3.13198 D2 0.00193 0.00000 -0.00017 0.00001 -0.00016 0.00178 D3 -0.00465 0.00000 -0.00010 -0.00007 -0.00017 -0.00482 D4 3.12915 -0.00001 -0.00017 -0.00004 -0.00021 3.12894 D5 0.77629 0.00000 0.00160 0.00082 0.00242 0.77871 D6 -2.37876 0.00000 0.00159 0.00078 0.00237 -2.37639 D7 -2.37876 0.00000 0.00159 0.00078 0.00237 -2.37639 D8 0.74937 0.00000 0.00159 0.00073 0.00232 0.75169 D9 3.12915 -0.00001 -0.00017 -0.00004 -0.00021 3.12894 D10 -0.00465 0.00000 -0.00010 -0.00007 -0.00017 -0.00482 D11 0.00193 0.00000 -0.00017 0.00001 -0.00016 0.00178 D12 -3.13187 0.00000 -0.00009 -0.00002 -0.00011 -3.13198 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-1.113833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.104349 1.309970 -0.060271 2 6 0 -6.919305 2.147514 -1.081210 3 1 0 -6.531043 1.403768 0.866460 4 1 0 -7.473563 2.089732 -2.007655 5 1 0 -6.204148 2.956716 -1.061382 6 6 0 -8.082643 0.211722 -0.060306 7 6 0 -8.267678 -0.625765 -1.081294 8 1 0 -8.655958 0.117872 0.866414 9 1 0 -8.982836 -1.434968 -1.061519 10 1 0 -7.713411 -0.567930 -2.007731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.093759 2.120690 0.000000 4 H 2.129942 1.081130 3.101521 0.000000 5 H 2.127054 1.080116 2.497015 1.805135 0.000000 6 C 1.470784 2.478486 2.165025 2.773097 3.473599 7 C 2.478486 3.083698 3.305851 2.977027 4.134335 8 H 2.165025 3.305851 2.483705 3.680566 4.217441 9 H 3.473599 4.134335 4.217441 3.949252 5.196922 10 H 2.773097 2.977027 3.680566 2.668463 3.949252 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093759 2.120690 0.000000 9 H 2.127054 1.080116 2.497015 0.000000 10 H 2.129942 1.081130 3.101521 1.805135 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 -0.719428 0.543175 -0.152399 2 6 0 -1.538451 -0.477789 0.102303 3 1 0 -1.085242 1.469901 -0.603695 4 1 0 -1.213358 -1.404230 0.554921 5 1 0 -2.595809 -0.457987 -0.117360 6 6 0 0.719428 0.543175 0.152399 7 6 0 1.538451 -0.477789 -0.102303 8 1 0 1.085242 1.469901 0.603695 9 1 0 2.595809 -0.457987 0.117361 10 1 0 1.213358 -1.404230 -0.554921 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157601 5.5941396 4.6172817 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 70.6104261606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\butadieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522458405E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-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 -0.000002652 0.000007167 -0.000005876 2 6 0.000000898 -0.000002635 0.000006662 3 1 0.000001132 -0.000003113 0.000004142 4 1 -0.000000201 -0.000000691 -0.000003602 5 1 0.000000181 0.000001659 -0.000001325 6 6 0.000002642 -0.000007161 -0.000005883 7 6 -0.000000901 0.000002639 0.000006659 8 1 -0.000001126 0.000003109 0.000004145 9 1 -0.000000176 -0.000001663 -0.000001322 10 1 0.000000203 0.000000690 -0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007167 RMS 0.000003570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004730 RMS 0.000002186 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.50D-08 DEPred=-1.11D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.77D-03 DXMaxT set to 8.02D-01 ITU= 0 0 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01746 0.02223 0.02692 0.03069 Eigenvalues --- 0.03069 0.04461 0.11576 0.14173 0.15999 Eigenvalues --- 0.16000 0.16000 0.16053 0.17471 0.22000 Eigenvalues --- 0.29601 0.32366 0.33784 0.33875 0.33875 Eigenvalues --- 0.33875 0.37366 0.60481 0.79040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.27374559D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92154 0.09339 -0.01078 -0.00662 0.00246 Iteration 1 RMS(Cart)= 0.00034941 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00001 -0.00001 0.00000 2.51982 R2 2.06690 0.00000 0.00000 0.00001 0.00001 2.06692 R3 2.77938 0.00000 -0.00001 0.00001 0.00000 2.77938 R4 2.04304 0.00000 -0.00001 0.00002 0.00001 2.04305 R5 2.04112 0.00000 -0.00001 0.00001 0.00000 2.04113 R6 2.51982 0.00000 0.00001 -0.00001 0.00000 2.51982 R7 2.06690 0.00000 0.00000 0.00001 0.00001 2.06692 R8 2.04112 0.00000 -0.00001 0.00001 0.00000 2.04113 R9 2.04304 0.00000 -0.00001 0.00002 0.00001 2.04305 A1 2.12013 0.00000 -0.00003 0.00003 0.00000 2.12013 A2 2.16676 0.00000 0.00002 0.00002 0.00004 2.16679 A3 1.99622 0.00000 0.00001 -0.00005 -0.00003 1.99618 A4 2.15482 0.00000 0.00001 0.00000 0.00001 2.15483 A5 2.15124 0.00000 0.00000 0.00001 0.00001 2.15125 A6 1.97710 0.00000 0.00000 -0.00001 -0.00001 1.97708 A7 2.16676 0.00000 0.00002 0.00002 0.00004 2.16679 A8 1.99622 0.00000 0.00001 -0.00005 -0.00003 1.99618 A9 2.12013 0.00000 -0.00003 0.00003 0.00000 2.12013 A10 2.15124 0.00000 0.00000 0.00001 0.00001 2.15125 A11 2.15482 0.00000 0.00001 0.00000 0.00001 2.15483 A12 1.97710 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 D2 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D3 -0.00482 0.00000 0.00001 -0.00003 -0.00002 -0.00484 D4 3.12894 0.00000 0.00002 -0.00002 -0.00001 3.12893 D5 0.77871 0.00000 -0.00033 -0.00033 -0.00066 0.77805 D6 -2.37639 0.00000 -0.00032 -0.00031 -0.00063 -2.37702 D7 -2.37639 0.00000 -0.00032 -0.00031 -0.00063 -2.37702 D8 0.75169 0.00000 -0.00030 -0.00030 -0.00060 0.75109 D9 3.12894 0.00000 0.00002 -0.00002 -0.00001 3.12893 D10 -0.00482 0.00000 0.00001 -0.00003 -0.00002 -0.00484 D11 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 D12 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.452936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4746 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.146 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.3747 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4622 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.2571 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.2793 -DE/DX = 0.0 ! ! A7 A(1,6,7) 124.146 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.3747 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4746 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2571 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4622 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2793 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.4494 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1018 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.2762 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.275 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 44.6169 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1572 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1572 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 43.0687 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.275 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.2762 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.1018 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.104349 1.309970 -0.060271 2 6 0 -6.919305 2.147514 -1.081210 3 1 0 -6.531043 1.403768 0.866460 4 1 0 -7.473563 2.089732 -2.007655 5 1 0 -6.204148 2.956716 -1.061382 6 6 0 -8.082643 0.211722 -0.060306 7 6 0 -8.267678 -0.625765 -1.081294 8 1 0 -8.655958 0.117872 0.866414 9 1 0 -8.982836 -1.434968 -1.061519 10 1 0 -7.713411 -0.567930 -2.007731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333431 0.000000 3 H 1.093759 2.120690 0.000000 4 H 2.129942 1.081130 3.101521 0.000000 5 H 2.127054 1.080116 2.497015 1.805135 0.000000 6 C 1.470784 2.478486 2.165025 2.773097 3.473599 7 C 2.478486 3.083698 3.305851 2.977027 4.134335 8 H 2.165025 3.305851 2.483705 3.680566 4.217441 9 H 3.473599 4.134335 4.217441 3.949252 5.196922 10 H 2.773097 2.977027 3.680566 2.668463 3.949252 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093759 2.120690 0.000000 9 H 2.127054 1.080116 2.497015 0.000000 10 H 2.129942 1.081130 3.101521 1.805135 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 -0.719428 0.543175 -0.152399 2 6 0 -1.538451 -0.477789 0.102303 3 1 0 -1.085242 1.469901 -0.603695 4 1 0 -1.213358 -1.404230 0.554921 5 1 0 -2.595809 -0.457987 -0.117360 6 6 0 0.719428 0.543175 0.152399 7 6 0 1.538451 -0.477789 -0.102303 8 1 0 1.085242 1.469901 0.603695 9 1 0 2.595809 -0.457987 0.117361 10 1 0 1.213358 -1.404230 -0.554921 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157601 5.5941396 4.6172817 ********************************************************************** 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 -0.94201 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28403 0.30965 0.00225 2 1PX 0.05420 -0.22631 -0.23245 -0.14593 0.29115 3 1PY -0.08923 -0.10312 -0.23129 0.13394 -0.30505 4 1PZ 0.03974 0.01371 0.01214 -0.12966 0.11801 5 2 C 1S 0.36781 0.47758 0.37313 -0.22775 -0.04129 6 1PX 0.11686 0.02858 -0.10605 0.12950 0.34812 7 1PY 0.10337 0.09705 -0.13104 0.29617 -0.14093 8 1PZ -0.02205 -0.02767 0.01884 -0.11773 0.09474 9 3 H 1S 0.18136 0.13799 -0.19871 0.27758 -0.26569 10 4 H 1S 0.14536 0.17417 0.22755 -0.26517 0.14757 11 5 H 1S 0.12216 0.21093 0.22888 -0.17461 -0.25328 12 6 C 1S 0.50840 -0.32405 -0.28403 -0.30965 0.00225 13 1PX -0.05420 -0.22631 0.23245 -0.14593 -0.29115 14 1PY -0.08923 0.10312 -0.23129 -0.13394 -0.30505 15 1PZ -0.03974 0.01371 -0.01214 -0.12966 -0.11801 16 7 C 1S 0.36781 -0.47758 0.37313 0.22775 -0.04129 17 1PX -0.11686 0.02858 0.10605 0.12950 -0.34812 18 1PY 0.10337 -0.09705 -0.13104 -0.29617 -0.14093 19 1PZ 0.02205 -0.02767 -0.01884 -0.11773 -0.09474 20 8 H 1S 0.18136 -0.13799 -0.19871 -0.27758 -0.26569 21 9 H 1S 0.12216 -0.21093 0.22888 0.17461 -0.25328 22 10 H 1S 0.14536 -0.17417 0.22755 0.26517 0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43498 -0.41330 1 1 C 1S 0.00865 0.05361 -0.08177 0.05076 0.02543 2 1PX -0.31054 -0.04412 -0.06038 0.40068 -0.08558 3 1PY -0.30630 -0.24127 -0.20663 -0.14845 0.32690 4 1PZ 0.00017 0.24792 0.25005 0.11125 0.38960 5 2 C 1S -0.01895 0.01249 0.01537 -0.00805 -0.04586 6 1PX 0.15649 0.44839 -0.19220 -0.31083 -0.14300 7 1PY 0.40261 0.07157 0.38438 0.11571 0.06729 8 1PZ -0.16580 0.15126 -0.08633 -0.12748 0.42737 9 3 H 1S -0.11288 -0.17838 -0.25735 -0.23391 0.14542 10 4 H 1S -0.27098 0.09241 -0.31057 -0.21707 0.04649 11 5 H 1S -0.09524 -0.32548 0.17142 0.27260 0.01838 12 6 C 1S 0.00865 -0.05361 0.08177 0.05076 -0.02543 13 1PX 0.31054 -0.04412 -0.06038 -0.40068 -0.08558 14 1PY -0.30630 0.24127 0.20663 -0.14845 -0.32690 15 1PZ -0.00017 0.24792 0.25005 -0.11125 0.38960 16 7 C 1S -0.01895 -0.01249 -0.01537 -0.00805 0.04586 17 1PX -0.15649 0.44839 -0.19220 0.31083 -0.14300 18 1PY 0.40261 -0.07157 -0.38438 0.11571 -0.06729 19 1PZ 0.16580 0.15126 -0.08633 0.12748 0.42737 20 8 H 1S -0.11288 0.17838 0.25735 -0.23391 -0.14542 21 9 H 1S -0.09524 0.32548 -0.17142 0.27260 -0.01838 22 10 H 1S -0.27098 -0.09241 0.31057 -0.21707 -0.04649 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S -0.00548 -0.00902 -0.00689 0.27190 -0.03600 2 1PX -0.07230 0.08615 -0.09152 0.57612 -0.04530 3 1PY 0.11076 -0.16887 0.21634 -0.02101 -0.35053 4 1PZ 0.41745 -0.41340 0.49306 0.12147 0.20140 5 2 C 1S 0.02272 0.02400 0.03305 -0.00369 -0.08191 6 1PX -0.07062 -0.07676 0.10645 0.13601 -0.01767 7 1PY 0.23499 0.23141 -0.13225 -0.00091 -0.29743 8 1PZ 0.49359 0.48042 -0.40991 0.03071 0.09052 9 3 H 1S -0.06062 -0.04701 -0.06013 0.05916 0.39828 10 4 H 1S -0.00859 0.00158 0.00259 -0.09531 -0.25142 11 5 H 1S -0.01038 -0.00735 -0.01034 0.21661 0.08777 12 6 C 1S -0.00548 0.00902 -0.00689 -0.27190 -0.03600 13 1PX 0.07230 0.08615 0.09152 0.57612 0.04530 14 1PY 0.11076 0.16887 0.21634 0.02101 -0.35053 15 1PZ -0.41745 -0.41340 -0.49306 0.12147 -0.20140 16 7 C 1S 0.02272 -0.02400 0.03305 0.00369 -0.08191 17 1PX 0.07062 -0.07676 -0.10645 0.13601 0.01767 18 1PY 0.23499 -0.23141 -0.13225 0.00091 -0.29743 19 1PZ -0.49359 0.48042 0.40991 0.03071 -0.09052 20 8 H 1S -0.06062 0.04701 -0.06013 -0.05916 0.39828 21 9 H 1S -0.01038 0.00735 -0.01034 -0.21661 0.08777 22 10 H 1S -0.00859 -0.00158 0.00259 0.09531 -0.25142 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 -0.26638 -0.04279 -0.23199 2 1PX -0.04809 -0.15174 0.17600 -0.22240 0.20508 3 1PY -0.29882 -0.22511 0.14653 0.12023 0.03912 4 1PZ 0.07877 0.03273 -0.04457 -0.08829 0.00868 5 2 C 1S 0.07940 -0.19045 0.09226 -0.17748 0.40724 6 1PX 0.07969 -0.22679 0.44251 0.37059 -0.11926 7 1PY -0.18259 -0.36079 0.12674 -0.07865 0.09203 8 1PZ 0.10792 0.11599 0.04474 0.10402 -0.05661 9 3 H 1S 0.43700 -0.15066 0.10877 -0.14942 0.18362 10 4 H 1S -0.30250 -0.13341 -0.13410 -0.08341 -0.15108 11 5 H 1S 0.04511 -0.02371 0.34986 0.45971 -0.39273 12 6 C 1S 0.24503 -0.39095 -0.26638 0.04279 -0.23199 13 1PX -0.04809 -0.15174 -0.17600 -0.22240 -0.20508 14 1PY 0.29882 0.22511 0.14653 -0.12023 0.03912 15 1PZ 0.07877 0.03273 0.04457 -0.08829 -0.00868 16 7 C 1S -0.07940 0.19045 0.09226 0.17748 0.40724 17 1PX 0.07969 -0.22679 -0.44251 0.37059 0.11926 18 1PY 0.18259 0.36079 0.12674 0.07865 0.09203 19 1PZ 0.10792 0.11599 -0.04474 0.10402 0.05661 20 8 H 1S -0.43700 0.15066 0.10877 0.14942 0.18362 21 9 H 1S -0.04511 0.02371 0.34986 -0.45971 -0.39273 22 10 H 1S 0.30250 0.13341 -0.13410 0.08341 -0.15108 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17901 -0.01337 2 1PX 0.11220 -0.02092 3 1PY -0.15713 -0.28333 4 1PZ 0.10945 0.08060 5 2 C 1S -0.20172 -0.37800 6 1PX -0.07834 -0.06677 7 1PY 0.30181 0.14906 8 1PZ -0.14624 -0.06879 9 3 H 1S 0.27949 0.20740 10 4 H 1S 0.42505 0.40847 11 5 H 1S 0.02468 0.16869 12 6 C 1S -0.17901 0.01337 13 1PX -0.11220 -0.02092 14 1PY -0.15713 0.28333 15 1PZ -0.10945 0.08060 16 7 C 1S -0.20172 0.37800 17 1PX 0.07834 -0.06677 18 1PY 0.30181 -0.14906 19 1PZ 0.14624 -0.06879 20 8 H 1S 0.27949 -0.20740 21 9 H 1S 0.02468 -0.16869 22 10 H 1S 0.42505 -0.40847 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01169 0.97875 3 1PY 0.05836 -0.02665 1.03796 4 1PZ -0.02514 0.00895 -0.03117 0.99014 5 2 C 1S 0.32541 -0.30041 -0.39588 0.09602 1.11920 6 1PX 0.32352 -0.11400 -0.40505 -0.05720 -0.03934 7 1PY 0.38959 -0.39587 -0.19085 0.39987 -0.05133 8 1PZ -0.09269 -0.05573 0.40246 0.79934 0.00990 9 3 H 1S 0.56275 -0.27279 0.68022 -0.32784 -0.00798 10 4 H 1S 0.00429 0.01144 0.01451 -0.00338 0.55357 11 5 H 1S -0.01424 -0.00119 0.00991 -0.00283 0.55679 12 6 C 1S 0.26147 0.46083 -0.02296 0.10668 -0.00453 13 1PX -0.46083 -0.63703 0.02239 -0.18319 0.01081 14 1PY -0.02296 -0.02239 0.09259 -0.01957 0.00785 15 1PZ -0.10668 -0.18319 0.01957 0.18098 0.00459 16 7 C 1S -0.00453 -0.01081 0.00785 -0.00459 -0.01059 17 1PX 0.01839 0.02878 0.00177 0.02118 0.01277 18 1PY 0.00049 -0.00662 -0.01073 -0.01216 0.01821 19 1PZ 0.01515 -0.00264 0.03009 -0.01013 -0.03165 20 8 H 1S -0.02063 -0.02970 0.01342 0.01623 0.03269 21 9 H 1S 0.05261 0.07809 -0.00600 0.01771 0.00386 22 10 H 1S -0.01915 -0.02848 0.00012 -0.00393 0.00229 6 7 8 9 10 6 1PX 1.09643 7 1PY -0.04585 1.06591 8 1PZ 0.02898 -0.02953 1.04959 9 3 H 1S -0.00466 -0.02166 0.01318 0.85877 10 4 H 1S 0.27004 -0.68618 0.34097 0.08890 0.84622 11 5 H 1S -0.79034 0.04336 -0.17583 -0.02232 -0.00047 12 6 C 1S -0.01839 0.00049 -0.01515 -0.02063 -0.01915 13 1PX 0.02878 0.00662 -0.00264 0.02970 0.02848 14 1PY -0.00177 -0.01073 -0.03009 0.01342 0.00012 15 1PZ 0.02118 0.01216 -0.01013 -0.01623 0.00393 16 7 C 1S -0.01277 0.01821 0.03165 0.03269 0.00229 17 1PX 0.00769 0.00471 0.00008 -0.04105 -0.00957 18 1PY -0.00471 0.04777 0.09509 0.00354 -0.00111 19 1PZ 0.00008 -0.09509 -0.13917 0.07037 0.00728 20 8 H 1S 0.04105 0.00354 -0.07037 -0.00238 0.00638 21 9 H 1S 0.00206 -0.00701 -0.01001 -0.01134 -0.00279 22 10 H 1S 0.00957 -0.00111 -0.00728 0.00638 0.01500 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.05261 1.10586 13 1PX -0.07809 0.01169 0.97875 14 1PY -0.00600 0.05836 0.02665 1.03796 15 1PZ -0.01771 0.02514 0.00895 0.03117 0.99014 16 7 C 1S 0.00386 0.32541 0.30041 -0.39588 -0.09602 17 1PX -0.00206 -0.32352 -0.11400 0.40505 -0.05720 18 1PY -0.00701 0.38959 0.39587 -0.19085 -0.39987 19 1PZ 0.01001 0.09269 -0.05573 -0.40246 0.79934 20 8 H 1S -0.01134 0.56275 0.27279 0.68022 0.32784 21 9 H 1S 0.00861 -0.01424 0.00119 0.00991 0.00283 22 10 H 1S -0.00279 0.00429 -0.01144 0.01451 0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.03934 1.09643 18 1PY -0.05133 0.04585 1.06591 19 1PZ -0.00990 0.02898 0.02953 1.04959 20 8 H 1S -0.00798 0.00466 -0.02166 -0.01318 0.85877 21 9 H 1S 0.55679 0.79034 0.04336 0.17583 -0.02232 22 10 H 1S 0.55357 -0.27004 -0.68618 -0.34097 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99014 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09643 7 1PY 0.00000 1.06591 8 1PZ 0.00000 0.00000 1.04959 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99014 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09643 18 1PY 0.00000 0.00000 1.06591 19 1PZ 0.00000 0.00000 0.00000 1.04959 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97875 3 1PY 1.03796 4 1PZ 0.99014 5 2 C 1S 1.11920 6 1PX 1.09643 7 1PY 1.06591 8 1PZ 1.04959 9 3 H 1S 0.85877 10 4 H 1S 0.84622 11 5 H 1S 0.85116 12 6 C 1S 1.10586 13 1PX 0.97875 14 1PY 1.03796 15 1PZ 0.99014 16 7 C 1S 1.11920 17 1PX 1.09643 18 1PY 1.06591 19 1PZ 1.04959 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331136 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858768 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846219 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331136 0.000000 0.000000 0.000000 8 H 0.000000 0.858768 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846219 Mulliken charges: 1 1 C -0.112715 2 C -0.331136 3 H 0.141232 4 H 0.153781 5 H 0.148838 6 C -0.112715 7 C -0.331136 8 H 0.141232 9 H 0.148838 10 H 0.153781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028517 2 C -0.028517 6 C 0.028517 7 C -0.028517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061042616063D+01 E-N=-1.143412768047D+02 KE=-1.311231047977D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013616 2 O -0.942013 -0.919942 3 O -0.802808 -0.789230 4 O -0.683132 -0.673590 5 O -0.614218 -0.577703 6 O -0.544807 -0.475374 7 O -0.536735 -0.498313 8 O -0.471864 -0.460879 9 O -0.434984 -0.423347 10 O -0.413300 -0.383723 11 O -0.359012 -0.340438 12 V 0.019450 -0.241443 13 V 0.063577 -0.213484 14 V 0.159980 -0.164497 15 V 0.195753 -0.190135 16 V 0.210837 -0.215647 17 V 0.214462 -0.145264 18 V 0.217531 -0.160813 19 V 0.232870 -0.178397 20 V 0.233341 -0.205518 21 V 0.235904 -0.192328 22 V 0.242623 -0.195016 Total kinetic energy from orbitals=-1.311231047977D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C4H6|CSW14|19-Jan-2017|0| |# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint| |Title Card Required||0,1|C,-7.1043494673,1.3099697762,-0.0602707357|C ,-6.9193046835,2.1475144143,-1.0812099353|H,-6.5310432602,1.4037676233 ,0.8664604643|H,-7.4735631144,2.0897319659,-2.0076552757|H,-6.20414768 92,2.9567164078,-1.061381598|C,-8.0826432838,0.2117220481,-0.060306314 |C,-8.2676784573,-0.6257650158,-1.0812944847|H,-8.6559583397,0.1178720 398,0.8664141318|H,-8.9828357457,-1.4349680317,-1.0615185741|H,-7.7134 112689,-0.567930358,-2.0077313286||Version=EM64W-G09RevD.01|State=1-A| HF=0.0464522|RMSD=9.587e-009|RMSF=3.570e-006|Dipole=-0.0000003,-0.0000 015,0.0561975|PG=C01 [X(C4H6)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 12:18:28 2017.