Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3880. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_1\E1_butadiene_pm6opt2_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.73419 0.57907 0.02992 C 1.50582 -0.51056 -0.01841 C -1.50582 -0.51056 0.01841 C -0.73419 0.57907 -0.02992 H 1.18437 1.57702 0.11506 H 2.58543 -0.46781 0.02532 H -2.58543 -0.46781 -0.02531 H -1.18437 1.57702 -0.11506 H -1.1204 -1.52025 0.10586 H 1.12041 -1.52025 -0.10586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3361 estimate D2E/DX2 ! ! R2 R(1,4) 1.4696 estimate D2E/DX2 ! ! R3 R(1,5) 1.0981 estimate D2E/DX2 ! ! R4 R(2,6) 1.0813 estimate D2E/DX2 ! ! R5 R(2,10) 1.0843 estimate D2E/DX2 ! ! R6 R(3,4) 1.3361 estimate D2E/DX2 ! ! R7 R(3,7) 1.0813 estimate D2E/DX2 ! ! R8 R(3,9) 1.0843 estimate D2E/DX2 ! ! R9 R(4,8) 1.0981 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.1412 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.4778 estimate D2E/DX2 ! ! A3 A(4,1,5) 114.38 estimate D2E/DX2 ! ! A4 A(1,2,6) 122.8821 estimate D2E/DX2 ! ! A5 A(1,2,10) 123.8538 estimate D2E/DX2 ! ! A6 A(6,2,10) 113.264 estimate D2E/DX2 ! ! A7 A(4,3,7) 122.8821 estimate D2E/DX2 ! ! A8 A(4,3,9) 123.8538 estimate D2E/DX2 ! ! A9 A(7,3,9) 113.264 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.1412 estimate D2E/DX2 ! ! A11 A(1,4,8) 114.3801 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.4778 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.7868 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -0.1376 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.1641 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -179.7604 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 8.3669 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -171.9899 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -171.99 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 7.6531 estimate D2E/DX2 ! ! D9 D(7,3,4,1) 179.7865 estimate D2E/DX2 ! ! D10 D(7,3,4,8) 0.1637 estimate D2E/DX2 ! ! D11 D(9,3,4,1) -0.1377 estimate D2E/DX2 ! ! D12 D(9,3,4,8) -179.7605 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734186 0.579071 0.029915 2 6 0 1.505821 -0.510564 -0.018412 3 6 0 -1.505821 -0.510564 0.018412 4 6 0 -0.734186 0.579071 -0.029915 5 1 0 1.184373 1.577018 0.115061 6 1 0 2.585427 -0.467810 0.025317 7 1 0 -2.585427 -0.467811 -0.025312 8 1 0 -1.184374 1.577018 -0.115063 9 1 0 -1.120404 -1.520251 0.105860 10 1 0 1.120405 -1.520251 -0.105861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336062 0.000000 3 C 2.490997 3.011867 0.000000 4 C 1.469590 2.490997 1.336062 0.000000 5 H 1.098097 2.116398 3.406535 2.167437 0.000000 6 H 2.126752 1.081337 4.091477 3.481213 2.480389 7 H 3.481213 4.091477 1.081337 2.126753 4.290970 8 H 2.167438 3.406536 2.116398 1.098097 2.379899 9 H 2.802218 2.816375 1.084279 2.138867 3.860720 10 H 2.138867 1.084279 2.816376 2.802218 3.105797 6 7 8 9 10 6 H 0.000000 7 H 5.171102 0.000000 8 H 4.290970 2.480389 0.000000 9 H 3.853220 1.808626 3.105797 0.000000 10 H 1.808626 3.853221 3.860721 2.250789 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 0.734240 0.579071 0.028552 2 6 0 1.505784 -0.510564 -0.021208 3 6 0 -1.505784 -0.510564 0.021207 4 6 0 -0.734240 0.579071 -0.028552 5 1 0 1.184585 1.577018 0.112862 6 1 0 2.585470 -0.467810 0.020517 7 1 0 -2.585470 -0.467811 -0.020512 8 1 0 -1.184586 1.577018 -0.112864 9 1 0 -1.120206 -1.520251 0.107939 10 1 0 1.120207 -1.520251 -0.107941 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6409084 5.8582460 4.5697621 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387513014301 1.094285798509 0.053955435057 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 2.845519810289 -0.964825893104 -0.040076810720 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.845519782278 -0.964825995572 0.040076113957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.387513047069 1.094285782428 -0.053955182538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.238540377409 2.980132299479 0.213278818866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.885829379477 -0.884032530082 0.038771308563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.885829336309 -0.884034546152 -0.038762519465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.238542362581 2.980132331729 -0.213281472879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.116881637747 -2.872857932533 0.203975998454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.116883608293 -2.872857776012 -0.203979468081 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 70.6580402254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469127034430E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03283 -0.93899 -0.80795 -0.67571 -0.61973 Alpha occ. eigenvalues -- -0.54994 -0.52097 -0.45676 -0.43885 -0.43547 Alpha occ. eigenvalues -- -0.35158 Alpha virt. eigenvalues -- 0.01151 0.07362 0.16135 0.18975 0.21239 Alpha virt. eigenvalues -- 0.21559 0.21576 0.22949 0.23264 0.23366 Alpha virt. eigenvalues -- 0.24391 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03283 -0.93899 -0.80795 -0.67571 -0.61973 1 1 C 1S 0.50473 0.32720 -0.29148 0.30692 -0.00936 2 1PX -0.05709 0.22297 0.22276 0.16476 0.30638 3 1PY -0.09672 -0.10803 -0.24353 0.13883 0.30593 4 1PZ -0.00767 -0.00272 -0.00240 0.02377 0.02130 5 2 C 1S 0.37207 0.47553 0.36594 -0.23665 0.05322 6 1PX -0.11235 -0.02018 0.09163 -0.13494 0.36314 7 1PY 0.10783 0.10617 -0.13940 0.32823 0.13909 8 1PZ 0.00430 0.00557 -0.00381 0.02273 0.01702 9 3 C 1S 0.37207 -0.47553 0.36594 0.23665 0.05322 10 1PX 0.11235 -0.02018 -0.09163 -0.13494 -0.36314 11 1PY 0.10783 -0.10617 -0.13940 -0.32824 0.13909 12 1PZ -0.00430 0.00557 0.00381 0.02273 -0.01702 13 4 C 1S 0.50473 -0.32720 -0.29148 -0.30692 -0.00936 14 1PX 0.05709 0.22297 -0.22276 0.16476 -0.30638 15 1PY -0.09672 0.10803 -0.24353 -0.13882 0.30593 16 1PZ 0.00767 -0.00272 0.00240 0.02377 -0.02130 17 5 H 1S 0.17849 0.14348 -0.20567 0.26417 0.26189 18 6 H 1S 0.12411 0.21235 0.21851 -0.19421 0.26230 19 7 H 1S 0.12411 -0.21235 0.21851 0.19421 0.26230 20 8 H 1S 0.17848 -0.14348 -0.20567 -0.26417 0.26189 21 9 H 1S 0.15037 -0.16740 0.23303 0.26239 -0.14236 22 10 H 1S 0.15037 0.16740 0.23303 -0.26239 -0.14236 6 7 8 9 10 O O O O O Eigenvalues -- -0.54994 -0.52097 -0.45676 -0.43885 -0.43547 1 1 C 1S 0.01006 -0.04938 -0.08285 -0.05057 -0.01375 2 1PX 0.29616 0.01179 0.00889 0.42186 -0.02121 3 1PY -0.31317 0.28639 -0.33937 0.14896 -0.11482 4 1PZ -0.00056 0.05815 -0.12341 0.02103 0.53764 5 2 C 1S -0.01642 -0.04010 0.03277 0.00244 0.01574 6 1PX -0.11949 0.49335 0.11906 -0.32760 -0.02551 7 1PY 0.44504 0.02918 0.39130 -0.11936 0.03205 8 1PZ 0.03227 0.04263 -0.03695 -0.02205 0.43471 9 3 C 1S -0.01642 0.04010 -0.03277 0.00244 -0.01574 10 1PX 0.11949 0.49335 0.11906 0.32761 -0.02548 11 1PY 0.44504 -0.02918 -0.39130 -0.11936 -0.03207 12 1PZ -0.03227 0.04263 -0.03695 0.02201 0.43471 13 4 C 1S 0.01006 0.04938 0.08285 -0.05057 0.01375 14 1PX -0.29616 0.01179 0.00889 -0.42185 -0.02125 15 1PY -0.31317 -0.28639 0.33937 0.14894 0.11483 16 1PZ 0.00056 0.05815 -0.12341 -0.02109 0.53764 17 5 H 1S -0.11733 0.16798 -0.30838 0.23615 -0.06952 18 6 H 1S -0.08538 0.33665 0.12257 -0.27475 0.00302 19 7 H 1S -0.08538 -0.33665 -0.12257 -0.27475 -0.00305 20 8 H 1S -0.11733 -0.16798 0.30838 0.23614 0.06955 21 9 H 1S -0.28179 0.15098 0.28775 0.20865 0.03704 22 10 H 1S -0.28179 -0.15098 -0.28775 0.20865 -0.03702 11 12 13 14 15 O V V V V Eigenvalues -- -0.35158 0.01151 0.07362 0.16135 0.18975 1 1 C 1S 0.00143 0.00134 0.00199 -0.27596 -0.02841 2 1PX -0.01363 0.01656 -0.01831 0.58422 0.01166 3 1PY -0.01972 0.03065 -0.04332 0.02362 -0.39876 4 1PZ 0.42453 -0.43647 0.56264 0.02264 -0.04149 5 2 C 1S -0.00463 -0.00438 -0.00706 0.00926 -0.08706 6 1PX -0.01430 -0.01618 0.02045 0.14138 0.01863 7 1PY -0.04510 -0.04647 0.02176 0.00649 -0.31843 8 1PZ 0.56286 0.55294 -0.42439 0.00599 -0.01573 9 3 C 1S -0.00463 0.00438 -0.00706 -0.00926 -0.08706 10 1PX 0.01430 -0.01618 -0.02045 0.14138 -0.01863 11 1PY -0.04510 0.04647 0.02176 -0.00649 -0.31843 12 1PZ -0.56286 0.55294 0.42439 0.00599 0.01573 13 4 C 1S 0.00143 -0.00134 0.00199 0.27596 -0.02841 14 1PX 0.01363 0.01656 0.01831 0.58422 -0.01166 15 1PY -0.01972 -0.03065 -0.04332 -0.02362 -0.39876 16 1PZ -0.42453 -0.43647 -0.56264 0.02264 0.04149 17 5 H 1S 0.01090 0.00982 0.01308 -0.05660 0.40276 18 6 H 1S 0.00234 0.00112 0.00199 -0.22214 0.08041 19 7 H 1S 0.00234 -0.00112 0.00199 0.22214 0.08041 20 8 H 1S 0.01090 -0.00982 0.01308 0.05660 0.40276 21 9 H 1S 0.00112 0.00026 -0.00069 -0.09359 -0.24510 22 10 H 1S 0.00112 -0.00026 -0.00069 0.09359 -0.24510 16 17 18 19 20 V V V V V Eigenvalues -- 0.21239 0.21559 0.21576 0.22949 0.23264 1 1 C 1S -0.35006 -0.29722 -0.25957 -0.00188 0.04307 2 1PX -0.00936 -0.15398 -0.16276 -0.02640 -0.23894 3 1PY -0.21996 0.31514 0.16844 0.14586 -0.13019 4 1PZ -0.01096 0.00995 0.01065 0.01429 -0.01664 5 2 C 1S 0.13395 0.16105 0.12398 0.41680 0.18900 6 1PX -0.16357 -0.16507 -0.44756 0.04884 0.37706 7 1PY -0.08149 0.43111 0.09321 -0.18748 0.07781 8 1PZ -0.01422 0.02819 -0.01123 -0.01273 0.01844 9 3 C 1S -0.13395 -0.16101 0.12403 0.41680 -0.18901 10 1PX -0.16357 -0.16493 0.44761 -0.04884 0.37706 11 1PY 0.08149 -0.43108 0.09334 -0.18748 -0.07781 12 1PZ -0.01422 0.02819 0.01122 0.01273 0.01844 13 4 C 1S 0.35006 0.29714 -0.25966 -0.00188 -0.04307 14 1PX -0.00936 -0.15393 0.16281 0.02639 -0.23894 15 1PY 0.21996 -0.31509 0.16853 0.14586 0.13019 16 1PZ -0.01096 0.00995 -0.01066 -0.01429 -0.01664 17 5 H 1S 0.45476 0.01711 0.09864 -0.09372 0.15410 18 6 H 1S 0.05954 0.00233 0.33260 -0.31492 -0.46056 19 7 H 1S -0.05954 -0.00223 0.33260 -0.31492 0.46057 20 8 H 1S -0.45476 -0.01708 0.09865 -0.09372 -0.15410 21 9 H 1S 0.25879 -0.22024 -0.18084 -0.39805 -0.06055 22 10 H 1S -0.25879 0.22019 -0.18090 -0.39804 0.06055 21 22 V V Eigenvalues -- 0.23366 0.24391 1 1 C 1S -0.29887 -0.01945 2 1PX -0.24438 0.00178 3 1PY -0.08090 -0.30422 4 1PZ -0.01448 -0.01557 5 2 C 1S 0.16670 -0.36774 6 1PX 0.14772 0.08218 7 1PY 0.29923 0.15892 8 1PZ 0.02645 0.01344 9 3 C 1S 0.16670 0.36774 10 1PX -0.14772 0.08218 11 1PY 0.29923 -0.15892 12 1PZ -0.02645 0.01344 13 4 C 1S -0.29887 0.01945 14 1PX 0.24438 0.00178 15 1PY -0.08090 0.30422 16 1PZ 0.01448 -0.01557 17 5 H 1S 0.32665 0.21755 18 6 H 1S -0.26268 0.15429 19 7 H 1S -0.26267 -0.15429 20 8 H 1S 0.32665 -0.21755 21 9 H 1S 0.16926 -0.41020 22 10 H 1S 0.16925 0.41020 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10642 2 1PX 0.01503 0.98028 3 1PY 0.06281 0.03388 1.04846 4 1PZ 0.00507 0.00169 0.00636 0.97887 5 2 C 1S 0.32470 0.27867 -0.42372 -0.01868 1.12109 6 1PX -0.30673 -0.10925 0.35163 -0.01478 0.03669 7 1PY 0.41077 0.33673 -0.36843 -0.08256 -0.05182 8 1PZ 0.01829 -0.01471 -0.08276 0.96019 -0.00177 9 3 C 1S -0.00335 0.01257 0.01082 0.00067 -0.01917 10 1PX -0.02085 0.03199 -0.00259 0.00332 -0.01246 11 1PY 0.00605 0.01315 0.00766 0.00481 0.00832 12 1PZ -0.00317 -0.00156 -0.00769 0.00495 0.00653 13 4 C 1S 0.26341 -0.47496 -0.02844 -0.02040 -0.00335 14 1PX 0.47496 -0.67016 -0.02755 -0.03575 -0.01257 15 1PY -0.02844 0.02755 0.08318 0.00477 0.01082 16 1PZ 0.02040 -0.03575 -0.00477 0.25411 -0.00067 17 5 H 1S 0.56143 0.33038 0.73314 0.06140 -0.00938 18 6 H 1S -0.01483 0.00216 0.01073 0.00052 0.55665 19 7 H 1S 0.05295 -0.07922 -0.00754 -0.00304 0.00663 20 8 H 1S -0.02352 0.02546 0.00545 -0.00392 0.03952 21 9 H 1S -0.02026 0.02743 0.00061 0.00030 0.00207 22 10 H 1S 0.00394 -0.01040 0.01724 0.00083 0.55304 6 7 8 9 10 6 1PX 1.10307 7 1PY 0.05185 1.07749 8 1PZ 0.00606 0.00749 1.02273 9 3 C 1S 0.01246 0.00832 -0.00653 1.12109 10 1PX 0.00428 0.00308 0.00341 -0.03669 1.10307 11 1PY -0.00308 -0.01852 -0.02761 -0.05182 -0.05185 12 1PZ 0.00341 0.02761 -0.25191 0.00177 0.00606 13 4 C 1S 0.02085 0.00605 0.00317 0.32470 0.30673 14 1PX 0.03199 -0.01315 -0.00156 -0.27867 -0.10925 15 1PY 0.00259 0.00766 0.00769 -0.42372 -0.35163 16 1PZ 0.00332 -0.00481 0.00495 0.01867 -0.01477 17 5 H 1S 0.00418 -0.02521 -0.00342 0.03952 0.03337 18 6 H 1S 0.80807 0.06156 0.03339 0.00663 0.00203 19 7 H 1S -0.00203 -0.00516 0.00175 0.55665 -0.80807 20 8 H 1S -0.03337 0.03901 0.01605 -0.00938 -0.00418 21 9 H 1S -0.01233 0.00022 0.00242 0.55304 0.31542 22 10 H 1S -0.31542 -0.74595 -0.06531 0.00207 0.01233 11 12 13 14 15 11 1PY 1.07749 12 1PZ -0.00749 1.02273 13 4 C 1S 0.41077 -0.01829 1.10642 14 1PX -0.33673 -0.01471 -0.01503 0.98028 15 1PY -0.36843 0.08276 0.06281 -0.03388 1.04846 16 1PZ 0.08256 0.96019 -0.00507 0.00169 -0.00636 17 5 H 1S 0.03901 -0.01605 -0.02352 -0.02546 0.00545 18 6 H 1S -0.00516 -0.00175 0.05295 0.07922 -0.00754 19 7 H 1S 0.06156 -0.03338 -0.01483 -0.00216 0.01073 20 8 H 1S -0.02521 0.00342 0.56143 -0.33038 0.73314 21 9 H 1S -0.74595 0.06531 0.00394 0.01040 0.01724 22 10 H 1S 0.00022 -0.00242 -0.02026 -0.02743 0.00061 16 17 18 19 20 16 1PZ 0.97887 17 5 H 1S 0.00392 0.86184 18 6 H 1S 0.00304 -0.02246 0.85182 19 7 H 1S -0.00051 -0.01328 0.00712 0.85182 20 8 H 1S -0.06140 -0.01226 -0.01328 -0.02246 0.86184 21 9 H 1S -0.00083 0.00664 -0.00264 -0.00146 0.08926 22 10 H 1S -0.00030 0.08926 -0.00146 -0.00264 0.00664 21 22 21 9 H 1S 0.84793 22 10 H 1S 0.03257 0.84793 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10642 2 1PX 0.00000 0.98028 3 1PY 0.00000 0.00000 1.04846 4 1PZ 0.00000 0.00000 0.00000 0.97887 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12109 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10307 7 1PY 0.00000 1.07749 8 1PZ 0.00000 0.00000 1.02273 9 3 C 1S 0.00000 0.00000 0.00000 1.12109 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10307 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07749 12 1PZ 0.00000 1.02273 13 4 C 1S 0.00000 0.00000 1.10642 14 1PX 0.00000 0.00000 0.00000 0.98028 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04846 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97887 17 5 H 1S 0.00000 0.86184 18 6 H 1S 0.00000 0.00000 0.85182 19 7 H 1S 0.00000 0.00000 0.00000 0.85182 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86184 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 0.84793 22 10 H 1S 0.00000 0.84793 Gross orbital populations: 1 1 1 C 1S 1.10642 2 1PX 0.98028 3 1PY 1.04846 4 1PZ 0.97887 5 2 C 1S 1.12109 6 1PX 1.10307 7 1PY 1.07749 8 1PZ 1.02273 9 3 C 1S 1.12109 10 1PX 1.10307 11 1PY 1.07749 12 1PZ 1.02273 13 4 C 1S 1.10642 14 1PX 0.98028 15 1PY 1.04846 16 1PZ 0.97887 17 5 H 1S 0.86184 18 6 H 1S 0.85182 19 7 H 1S 0.85182 20 8 H 1S 0.86184 21 9 H 1S 0.84793 22 10 H 1S 0.84793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324378 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114036 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861840 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851819 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851819 0.000000 0.000000 0.000000 8 H 0.000000 0.861840 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 10 H 0.000000 0.000000 0.000000 0.847928 Mulliken charges: 1 1 C -0.114036 2 C -0.324378 3 C -0.324378 4 C -0.114036 5 H 0.138160 6 H 0.148181 7 H 0.148181 8 H 0.138160 9 H 0.152072 10 H 0.152072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024125 2 C -0.024124 3 C -0.024125 4 C 0.024124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0786 Z= 0.0000 Tot= 0.0786 N-N= 7.065804022544D+01 E-N=-1.144591862843D+02 KE=-1.310548343461D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032830 -1.013034 2 O -0.938992 -0.916935 3 O -0.807953 -0.794232 4 O -0.675709 -0.665750 5 O -0.619732 -0.583630 6 O -0.549944 -0.481918 7 O -0.520969 -0.489782 8 O -0.456757 -0.444281 9 O -0.438853 -0.426502 10 O -0.435474 -0.401662 11 O -0.351579 -0.335016 12 V 0.011512 -0.246567 13 V 0.073620 -0.205380 14 V 0.161353 -0.165196 15 V 0.189751 -0.193972 16 V 0.212395 -0.228514 17 V 0.215592 -0.130640 18 V 0.215761 -0.164390 19 V 0.229494 -0.221432 20 V 0.232639 -0.178802 21 V 0.233664 -0.180099 22 V 0.243914 -0.192194 Total kinetic energy from orbitals=-1.310548343461D+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 0.000058700 0.000214712 -0.000169430 2 6 -0.000631249 0.000013506 -0.000000439 3 6 0.000631459 0.000013329 0.000000793 4 6 -0.000058981 0.000214869 0.000169127 5 1 -0.000816434 -0.001807018 -0.000031062 6 1 -0.000567790 -0.000288396 -0.000032827 7 1 0.000567725 -0.000288334 0.000032618 8 1 0.000816628 -0.001807224 0.000031228 9 1 -0.000658467 0.001867314 -0.000073242 10 1 0.000658408 0.001867241 0.000073234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867314 RMS 0.000763441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979614 RMS 0.000856738 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01168 0.02100 0.02100 0.02935 0.02935 Eigenvalues --- 0.02935 0.02935 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33893 0.33893 0.35482 0.35482 0.35789 Eigenvalues --- 0.35833 0.35833 0.58097 0.58097 RFO step: Lambda=-7.20470992D-05 EMin= 1.16820808D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00717278 RMS(Int)= 0.00002272 Iteration 2 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52479 -0.00161 0.00000 -0.00277 -0.00277 2.52202 R2 2.77712 -0.00130 0.00000 -0.00364 -0.00364 2.77348 R3 2.07510 -0.00198 0.00000 -0.00584 -0.00584 2.06926 R4 2.04343 -0.00058 0.00000 -0.00162 -0.00162 2.04181 R5 2.04899 -0.00198 0.00000 -0.00558 -0.00558 2.04341 R6 2.52479 -0.00161 0.00000 -0.00277 -0.00277 2.52202 R7 2.04343 -0.00058 0.00000 -0.00162 -0.00162 2.04181 R8 2.04899 -0.00198 0.00000 -0.00558 -0.00558 2.04341 R9 2.07510 -0.00198 0.00000 -0.00584 -0.00584 2.06926 A1 2.18413 0.00037 0.00000 0.00168 0.00168 2.18580 A2 2.10273 -0.00018 0.00000 -0.00084 -0.00084 2.10190 A3 1.99631 -0.00018 0.00000 -0.00083 -0.00083 1.99547 A4 2.14470 0.00040 0.00000 0.00248 0.00248 2.14718 A5 2.16166 -0.00025 0.00000 -0.00157 -0.00157 2.16008 A6 1.97683 -0.00015 0.00000 -0.00091 -0.00091 1.97592 A7 2.14470 0.00040 0.00000 0.00248 0.00248 2.14718 A8 2.16166 -0.00025 0.00000 -0.00157 -0.00157 2.16008 A9 1.97683 -0.00015 0.00000 -0.00091 -0.00091 1.97592 A10 2.18413 0.00037 0.00000 0.00168 0.00168 2.18580 A11 1.99631 -0.00018 0.00000 -0.00084 -0.00084 1.99547 A12 2.10273 -0.00018 0.00000 -0.00084 -0.00084 2.10190 D1 3.13787 0.00002 0.00000 0.00103 0.00103 3.13890 D2 -0.00240 0.00009 0.00000 0.00325 0.00325 0.00085 D3 0.00286 -0.00001 0.00000 -0.00050 -0.00050 0.00237 D4 -3.13741 0.00006 0.00000 0.00172 0.00172 -3.13569 D5 0.14603 0.00010 0.00000 0.00936 0.00936 0.15539 D6 -3.00179 0.00013 0.00000 0.01080 0.01080 -2.99099 D7 -3.00179 0.00013 0.00000 0.01080 0.01080 -2.99099 D8 0.13357 0.00016 0.00000 0.01225 0.01225 0.14582 D9 3.13787 0.00002 0.00000 0.00103 0.00103 3.13890 D10 0.00286 -0.00001 0.00000 -0.00049 -0.00049 0.00237 D11 -0.00240 0.00009 0.00000 0.00325 0.00325 0.00085 D12 -3.13741 0.00006 0.00000 0.00173 0.00173 -3.13569 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.019078 0.001800 NO RMS Displacement 0.007166 0.001200 NO Predicted change in Energy=-3.604860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733164 0.577459 0.031302 2 6 0 1.506085 -0.509307 -0.020383 3 6 0 -1.506085 -0.509307 0.020384 4 6 0 -0.733164 0.577459 -0.031302 5 1 0 1.180825 1.572548 0.123160 6 1 0 2.584740 -0.467520 0.026478 7 1 0 -2.584740 -0.467521 -0.026476 8 1 0 -1.180825 1.572548 -0.123161 9 1 0 -1.122317 -1.515716 0.115956 10 1 0 1.122317 -1.515716 -0.115955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334593 0.000000 3 C 2.489059 3.012445 0.000000 4 C 1.467663 2.489059 1.334593 0.000000 5 H 1.095007 2.111994 3.400613 2.162733 0.000000 6 H 2.126109 1.080481 4.091043 3.479052 2.478347 7 H 3.479052 4.091043 1.080481 2.126110 4.285295 8 H 2.162733 3.400613 2.111994 1.095007 2.374461 9 H 2.798456 2.817791 1.081329 2.134129 3.852517 10 H 2.134129 1.081328 2.817791 2.798456 3.098060 6 7 8 9 10 6 H 0.000000 7 H 5.169751 0.000000 8 H 4.285295 2.478347 0.000000 9 H 3.853439 1.804905 3.098060 0.000000 10 H 1.804905 3.853439 3.852518 2.256583 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 0.733207 0.577578 0.030257 2 6 0 1.506054 -0.509189 -0.022529 3 6 0 -1.506054 -0.509188 0.022529 4 6 0 -0.733207 0.577577 -0.030257 5 1 0 1.180999 1.572666 0.121478 6 1 0 2.584775 -0.467402 0.022795 7 1 0 -2.584775 -0.467403 -0.022794 8 1 0 -1.180999 1.572666 -0.121478 9 1 0 -1.122151 -1.515598 0.117553 10 1 0 1.122151 -1.515598 -0.117555 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7421855 5.8596025 4.5765622 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 70.7088899204 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468746752431E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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 0.000152541 0.000881228 0.000157848 2 6 0.000452333 -0.000841401 -0.000201560 3 6 -0.000452222 -0.000841519 0.000201448 4 6 -0.000152624 0.000881297 -0.000157859 5 1 -0.000075731 -0.000141331 0.000099704 6 1 -0.000048144 -0.000113543 0.000006747 7 1 0.000048098 -0.000113509 -0.000006740 8 1 0.000075776 -0.000141368 -0.000099661 9 1 -0.000195834 0.000215099 -0.000013205 10 1 0.000195807 0.000215050 0.000013277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881297 RMS 0.000357185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000957020 RMS 0.000283566 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.80D-05 DEPred=-3.60D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8933D-02 Trust test= 1.05D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00986 0.02100 0.02105 0.02924 0.02935 Eigenvalues --- 0.02935 0.02937 0.15597 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16125 0.21683 0.22000 Eigenvalues --- 0.29903 0.33893 0.34694 0.35482 0.35814 Eigenvalues --- 0.35833 0.38363 0.58097 0.72815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.32974804D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05741 -0.05741 Iteration 1 RMS(Cart)= 0.00806786 RMS(Int)= 0.00002800 Iteration 2 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52202 0.00096 -0.00016 0.00140 0.00124 2.52325 R2 2.77348 0.00068 -0.00021 0.00156 0.00135 2.77483 R3 2.06926 -0.00015 -0.00034 -0.00119 -0.00153 2.06773 R4 2.04181 -0.00005 -0.00009 -0.00035 -0.00045 2.04137 R5 2.04341 -0.00027 -0.00032 -0.00150 -0.00182 2.04160 R6 2.52202 0.00096 -0.00016 0.00140 0.00124 2.52325 R7 2.04181 -0.00005 -0.00009 -0.00035 -0.00045 2.04137 R8 2.04341 -0.00027 -0.00032 -0.00150 -0.00182 2.04160 R9 2.06926 -0.00015 -0.00034 -0.00119 -0.00153 2.06773 A1 2.18580 0.00008 0.00010 0.00060 0.00070 2.18650 A2 2.10190 -0.00003 -0.00005 -0.00023 -0.00028 2.10162 A3 1.99547 -0.00005 -0.00005 -0.00037 -0.00042 1.99505 A4 2.14718 0.00008 0.00014 0.00082 0.00097 2.14814 A5 2.16008 0.00007 -0.00009 0.00026 0.00017 2.16026 A6 1.97592 -0.00015 -0.00005 -0.00109 -0.00114 1.97478 A7 2.14718 0.00008 0.00014 0.00082 0.00097 2.14814 A8 2.16008 0.00007 -0.00009 0.00026 0.00017 2.16026 A9 1.97592 -0.00015 -0.00005 -0.00109 -0.00114 1.97478 A10 2.18580 0.00008 0.00010 0.00060 0.00070 2.18650 A11 1.99547 -0.00005 -0.00005 -0.00037 -0.00042 1.99505 A12 2.10190 -0.00003 -0.00005 -0.00023 -0.00028 2.10162 D1 3.13890 0.00001 0.00006 0.00026 0.00032 3.13922 D2 0.00085 0.00000 0.00019 0.00036 0.00054 0.00139 D3 0.00237 0.00002 -0.00003 0.00089 0.00086 0.00322 D4 -3.13569 0.00002 0.00010 0.00098 0.00108 -3.13461 D5 0.15539 0.00015 0.00054 0.01421 0.01475 0.17014 D6 -2.99099 0.00014 0.00062 0.01362 0.01424 -2.97674 D7 -2.99099 0.00014 0.00062 0.01362 0.01424 -2.97674 D8 0.14582 0.00012 0.00070 0.01303 0.01374 0.15956 D9 3.13890 0.00001 0.00006 0.00026 0.00032 3.13922 D10 0.00237 0.00002 -0.00003 0.00089 0.00086 0.00322 D11 0.00085 0.00000 0.00019 0.00036 0.00055 0.00139 D12 -3.13569 0.00002 0.00010 0.00098 0.00108 -3.13461 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.022723 0.001800 NO RMS Displacement 0.008069 0.001200 NO Predicted change in Energy=-6.653734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733412 0.577102 0.033738 2 6 0 1.508008 -0.509007 -0.023346 3 6 0 -1.508008 -0.509007 0.023346 4 6 0 -0.733413 0.577102 -0.033739 5 1 0 1.179706 1.571122 0.133823 6 1 0 2.586252 -0.467548 0.027640 7 1 0 -2.586252 -0.467548 -0.027639 8 1 0 -1.179706 1.571121 -0.133823 9 1 0 -1.126144 -1.514206 0.127980 10 1 0 1.126144 -1.514205 -0.127979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335249 0.000000 3 C 2.490724 3.016378 0.000000 4 C 1.468376 2.490724 1.335249 0.000000 5 H 1.094198 2.111734 3.400434 2.162446 0.000000 6 H 2.127051 1.080245 4.094473 3.480695 2.479077 7 H 3.480695 4.094473 1.080245 2.127051 4.285404 8 H 2.162446 3.400433 2.111734 1.094198 2.374544 9 H 2.800072 2.823488 1.080367 2.134001 3.851782 10 H 2.134001 1.080367 2.823488 2.800072 3.096878 6 7 8 9 10 6 H 0.000000 7 H 5.172800 0.000000 8 H 4.285404 2.479077 0.000000 9 H 3.858426 1.803226 3.096878 0.000000 10 H 1.803226 3.858426 3.851782 2.266786 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 0.733441 0.577239 0.033109 2 6 0 1.507988 -0.508869 -0.024640 3 6 0 -1.507988 -0.508869 0.024640 4 6 0 -0.733441 0.577239 -0.033109 5 1 0 1.179820 1.571259 0.132811 6 1 0 2.586275 -0.467411 0.025421 7 1 0 -2.586275 -0.467411 -0.025420 8 1 0 -1.179820 1.571259 -0.132810 9 1 0 -1.126034 -1.514068 0.128946 10 1 0 1.126034 -1.514068 -0.128946 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7566631 5.8464412 4.5707529 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 70.6954722509 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468650018369E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 0.000069737 -0.000144607 0.000105265 2 6 -0.000159615 0.000108673 -0.000154301 3 6 0.000159639 0.000108643 0.000154293 4 6 -0.000069727 -0.000144596 -0.000105218 5 1 0.000063941 0.000196938 0.000155108 6 1 0.000039825 0.000038738 0.000006421 7 1 -0.000039840 0.000038743 -0.000006425 8 1 -0.000063956 0.000196959 -0.000155137 9 1 0.000050166 -0.000199739 0.000019490 10 1 -0.000050169 -0.000199753 -0.000019498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199753 RMS 0.000118549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219203 RMS 0.000113136 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.67D-06 DEPred=-6.65D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D-01 8.6913D-02 Trust test= 1.45D+00 RLast= 2.90D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00285 0.02100 0.02102 0.02935 0.02935 Eigenvalues --- 0.02937 0.02938 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16332 0.22000 0.23249 Eigenvalues --- 0.33893 0.34606 0.35482 0.35811 0.35833 Eigenvalues --- 0.38284 0.47752 0.58097 0.83805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.72034435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75011 -0.60543 -0.14468 Iteration 1 RMS(Cart)= 0.02200707 RMS(Int)= 0.00021575 Iteration 2 RMS(Cart)= 0.00032508 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52325 -0.00005 0.00053 0.00022 0.00075 2.52400 R2 2.77483 -0.00003 0.00048 0.00018 0.00066 2.77549 R3 2.06773 0.00022 -0.00199 -0.00037 -0.00236 2.06537 R4 2.04137 0.00004 -0.00057 -0.00022 -0.00079 2.04058 R5 2.04160 0.00021 -0.00217 -0.00060 -0.00277 2.03883 R6 2.52325 -0.00005 0.00053 0.00022 0.00075 2.52400 R7 2.04137 0.00004 -0.00057 -0.00022 -0.00079 2.04058 R8 2.04160 0.00021 -0.00217 -0.00060 -0.00277 2.03883 R9 2.06773 0.00022 -0.00199 -0.00037 -0.00237 2.06537 A1 2.18650 -0.00021 0.00077 -0.00098 -0.00021 2.18629 A2 2.10162 0.00013 -0.00033 0.00074 0.00041 2.10202 A3 1.99505 0.00008 -0.00043 0.00024 -0.00020 1.99486 A4 2.14814 -0.00007 0.00108 0.00009 0.00117 2.14932 A5 2.16026 0.00006 -0.00010 0.00051 0.00041 2.16067 A6 1.97478 0.00001 -0.00099 -0.00060 -0.00158 1.97319 A7 2.14814 -0.00007 0.00108 0.00009 0.00117 2.14932 A8 2.16026 0.00006 -0.00010 0.00051 0.00041 2.16067 A9 1.97478 0.00001 -0.00099 -0.00060 -0.00158 1.97319 A10 2.18650 -0.00021 0.00077 -0.00098 -0.00021 2.18629 A11 1.99505 0.00008 -0.00044 0.00024 -0.00020 1.99485 A12 2.10162 0.00013 -0.00033 0.00074 0.00041 2.10202 D1 3.13922 -0.00001 0.00039 -0.00024 0.00015 3.13938 D2 0.00139 -0.00001 0.00088 0.00005 0.00092 0.00232 D3 0.00322 0.00001 0.00057 0.00103 0.00160 0.00482 D4 -3.13461 0.00001 0.00106 0.00131 0.00237 -3.13224 D5 0.17014 0.00016 0.01242 0.02931 0.04173 0.21187 D6 -2.97674 0.00014 0.01225 0.02812 0.04036 -2.93638 D7 -2.97674 0.00014 0.01225 0.02811 0.04036 -2.93638 D8 0.15956 0.00013 0.01208 0.02692 0.03900 0.19855 D9 3.13922 -0.00001 0.00039 -0.00023 0.00016 3.13938 D10 0.00322 0.00001 0.00057 0.00103 0.00160 0.00483 D11 0.00139 -0.00001 0.00088 0.00005 0.00093 0.00232 D12 -3.13461 0.00001 0.00106 0.00131 0.00237 -3.13223 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.063117 0.001800 NO RMS Displacement 0.022006 0.001200 NO Predicted change in Energy=-1.133251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733229 0.576278 0.040785 2 6 0 1.509593 -0.508146 -0.031520 3 6 0 -1.509593 -0.508147 0.031520 4 6 0 -0.733229 0.576277 -0.040785 5 1 0 1.176759 1.567514 0.164339 6 1 0 2.586893 -0.468244 0.030636 7 1 0 -2.586893 -0.468245 -0.030637 8 1 0 -1.176759 1.567513 -0.164339 9 1 0 -1.130673 -1.509936 0.161380 10 1 0 1.130674 -1.509936 -0.161377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335644 0.000000 3 C 2.491247 3.019844 0.000000 4 C 1.468725 2.491247 1.335644 0.000000 5 H 1.092947 2.111280 3.397424 2.161638 0.000000 6 H 2.127721 1.079829 4.096680 3.481284 2.480053 7 H 3.481284 4.096680 1.079829 2.127721 4.283387 8 H 2.161638 3.397424 2.111280 1.092947 2.376357 9 H 2.800172 2.830512 1.078900 2.133335 3.846420 10 H 2.133335 1.078900 2.830512 2.800172 3.094982 6 7 8 9 10 6 H 0.000000 7 H 5.174148 0.000000 8 H 4.283386 2.480053 0.000000 9 H 3.862967 1.800713 3.094981 0.000000 10 H 1.800713 3.862967 3.846420 2.284264 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 0.733204 0.576403 0.041230 2 6 0 1.509612 -0.508021 -0.030604 3 6 0 -1.509612 -0.508021 0.030604 4 6 0 -0.733204 0.576403 -0.041230 5 1 0 1.176659 1.567639 0.165054 6 1 0 2.586874 -0.468119 0.032206 7 1 0 -2.586874 -0.468119 -0.032208 8 1 0 -1.176659 1.567639 -0.165053 9 1 0 -1.130772 -1.509810 0.160693 10 1 0 1.130771 -1.509811 -0.160691 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7826616 5.8340813 4.5694794 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 70.6928410551 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468466418431E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000042366 -0.001067584 0.000046911 2 6 -0.000486315 0.000982423 -0.000097862 3 6 0.000486176 0.000982551 0.000097858 4 6 -0.000042203 -0.001067687 -0.000046806 5 1 0.000309153 0.000737014 0.000276357 6 1 0.000252064 0.000217248 0.000015838 7 1 -0.000252019 0.000217209 -0.000015786 8 1 -0.000309260 0.000737121 -0.000276450 9 1 0.000411296 -0.000869174 0.000097995 10 1 -0.000411259 -0.000869121 -0.000098055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067687 RMS 0.000523802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963298 RMS 0.000390586 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-05 DEPred=-1.13D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 5.0454D-01 2.4329D-01 Trust test= 1.62D+00 RLast= 8.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00051 0.02100 0.02101 0.02935 0.02935 Eigenvalues --- 0.02936 0.02951 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16604 0.22000 0.23082 Eigenvalues --- 0.33893 0.34567 0.35482 0.35815 0.35833 Eigenvalues --- 0.38645 0.58097 0.62377 1.67216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.36453129D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27948 0.00000 -1.04042 -0.23906 Iteration 1 RMS(Cart)= 0.07752798 RMS(Int)= 0.00266976 Iteration 2 RMS(Cart)= 0.00400434 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52400 -0.00063 0.00188 0.00078 0.00266 2.52666 R2 2.77549 -0.00029 0.00170 0.00108 0.00277 2.77826 R3 2.06537 0.00083 -0.00638 -0.00119 -0.00757 2.05780 R4 2.04058 0.00026 -0.00196 -0.00044 -0.00241 2.03817 R5 2.03883 0.00096 -0.00720 -0.00160 -0.00880 2.03002 R6 2.52400 -0.00063 0.00188 0.00078 0.00266 2.52666 R7 2.04058 0.00026 -0.00196 -0.00044 -0.00241 2.03817 R8 2.03883 0.00096 -0.00721 -0.00160 -0.00880 2.03002 R9 2.06537 0.00083 -0.00638 -0.00119 -0.00757 2.05780 A1 2.18629 -0.00041 0.00102 -0.00161 -0.00059 2.18570 A2 2.10202 0.00022 -0.00004 0.00130 0.00125 2.10327 A3 1.99486 0.00019 -0.00099 0.00030 -0.00070 1.99416 A4 2.14932 -0.00023 0.00333 0.00054 0.00387 2.15319 A5 2.16067 0.00004 0.00037 0.00087 0.00124 2.16190 A6 1.97319 0.00019 -0.00370 -0.00141 -0.00512 1.96808 A7 2.14932 -0.00023 0.00333 0.00054 0.00387 2.15318 A8 2.16067 0.00004 0.00037 0.00087 0.00124 2.16190 A9 1.97319 0.00019 -0.00370 -0.00141 -0.00512 1.96808 A10 2.18629 -0.00041 0.00102 -0.00161 -0.00059 2.18570 A11 1.99485 0.00019 -0.00099 0.00030 -0.00070 1.99416 A12 2.10202 0.00022 -0.00004 0.00130 0.00125 2.10327 D1 3.13938 -0.00002 0.00085 -0.00055 0.00031 3.13968 D2 0.00232 -0.00002 0.00265 0.00046 0.00312 0.00543 D3 0.00482 -0.00001 0.00303 0.00219 0.00522 0.01004 D4 -3.13224 -0.00001 0.00483 0.00320 0.00803 -3.12421 D5 0.21187 0.00018 0.07450 0.07249 0.14700 0.35887 D6 -2.93638 0.00017 0.07245 0.06991 0.14236 -2.79402 D7 -2.93638 0.00017 0.07245 0.06991 0.14236 -2.79402 D8 0.19855 0.00016 0.07040 0.06732 0.13772 0.33628 D9 3.13938 -0.00002 0.00086 -0.00055 0.00031 3.13969 D10 0.00483 -0.00001 0.00303 0.00219 0.00523 0.01005 D11 0.00232 -0.00002 0.00266 0.00047 0.00313 0.00544 D12 -3.13223 -0.00001 0.00483 0.00321 0.00804 -3.12419 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.219332 0.001800 NO RMS Displacement 0.077542 0.001200 NO Predicted change in Energy=-3.269220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732185 0.570848 0.065352 2 6 0 1.517778 -0.503756 -0.060222 3 6 0 -1.517777 -0.503758 0.060221 4 6 0 -0.732186 0.570848 -0.065351 5 1 0 1.163009 1.549651 0.270609 6 1 0 2.591087 -0.468949 0.040160 7 1 0 -2.591086 -0.468950 -0.040169 8 1 0 -1.163009 1.549650 -0.270606 9 1 0 -1.152420 -1.490328 0.277446 10 1 0 1.152418 -1.490328 -0.277438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337049 0.000000 3 C 2.493418 3.037944 0.000000 4 C 1.470192 2.493419 1.337049 0.000000 5 H 1.088942 2.109927 3.383396 2.159326 0.000000 6 H 2.130101 1.078555 4.109061 3.483741 2.483397 7 H 3.483740 4.109060 1.078556 2.130100 4.273706 8 H 2.159324 3.383394 2.109928 1.088941 2.388153 9 H 2.800922 2.866583 1.074241 2.131326 3.821352 10 H 2.131326 1.074241 2.866579 2.800921 3.089004 6 7 8 9 10 6 H 0.000000 7 H 5.182796 0.000000 8 H 4.273705 2.483396 0.000000 9 H 3.887591 1.792723 3.089004 0.000000 10 H 1.792722 3.887587 3.821350 2.370690 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 0.731767 0.571320 0.069879 2 6 0 1.518121 -0.503285 -0.050834 3 6 0 -1.518121 -0.503285 0.050833 4 6 0 -0.731767 0.571320 -0.069879 5 1 0 1.161314 1.550123 0.277797 6 1 0 2.590789 -0.468478 0.056185 7 1 0 -2.590788 -0.468476 -0.056194 8 1 0 -1.161312 1.550123 -0.277794 9 1 0 -1.154114 -1.489855 0.270313 10 1 0 1.154111 -1.489857 -0.270305 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9285377 5.7701415 4.5628929 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 70.6668617570 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000409 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468250159514E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025368 -0.004241364 -0.000436444 2 6 -0.001855305 0.003950111 0.000340037 3 6 0.001854640 0.003950756 -0.000340034 4 6 -0.000024727 -0.004241848 0.000436830 5 1 0.001008419 0.002462034 0.000858755 6 1 0.000885063 0.000800942 0.000126638 7 1 -0.000884832 0.000800773 -0.000126433 8 1 -0.001008801 0.002462394 -0.000859129 9 1 0.001590930 -0.002972044 0.000572621 10 1 -0.001590756 -0.002971755 -0.000572841 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241848 RMS 0.001971363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386369 RMS 0.001429198 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-05 DEPred=-3.27D-05 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5752D-01 Trust test= 6.62D-01 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.02102 0.02102 0.02935 0.02935 Eigenvalues --- 0.02939 0.02959 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16039 0.16557 0.22000 0.23154 Eigenvalues --- 0.33893 0.34544 0.35482 0.35815 0.35833 Eigenvalues --- 0.38347 0.52406 0.58097 1.53398 RFO step: Lambda=-5.89948560D-05 EMin= 6.63559048D-04 Quartic linear search produced a step of -0.23419. Iteration 1 RMS(Cart)= 0.02566614 RMS(Int)= 0.00029192 Iteration 2 RMS(Cart)= 0.00045072 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52666 -0.00292 -0.00062 0.00099 0.00036 2.52702 R2 2.77826 -0.00149 -0.00065 0.00177 0.00112 2.77938 R3 2.05780 0.00277 0.00177 -0.00043 0.00134 2.05915 R4 2.03817 0.00092 0.00056 -0.00012 0.00044 2.03862 R5 2.03002 0.00339 0.00206 -0.00072 0.00134 2.03136 R6 2.52666 -0.00292 -0.00062 0.00099 0.00036 2.52702 R7 2.03817 0.00092 0.00056 -0.00012 0.00044 2.03862 R8 2.03002 0.00339 0.00206 -0.00072 0.00134 2.03136 R9 2.05780 0.00277 0.00177 -0.00043 0.00134 2.05914 A1 2.18570 -0.00133 0.00014 -0.00223 -0.00209 2.18361 A2 2.10327 0.00073 -0.00029 0.00178 0.00148 2.10476 A3 1.99416 0.00060 0.00016 0.00043 0.00059 1.99475 A4 2.15319 -0.00073 -0.00091 0.00043 -0.00048 2.15271 A5 2.16190 -0.00010 -0.00029 0.00063 0.00035 2.16225 A6 1.96808 0.00083 0.00120 -0.00107 0.00013 1.96821 A7 2.15318 -0.00073 -0.00091 0.00043 -0.00048 2.15270 A8 2.16190 -0.00010 -0.00029 0.00064 0.00035 2.16225 A9 1.96808 0.00083 0.00120 -0.00107 0.00013 1.96821 A10 2.18570 -0.00133 0.00014 -0.00223 -0.00209 2.18361 A11 1.99416 0.00060 0.00016 0.00043 0.00059 1.99475 A12 2.10327 0.00073 -0.00029 0.00178 0.00148 2.10476 D1 3.13968 -0.00007 -0.00007 -0.00065 -0.00072 3.13896 D2 0.00543 -0.00010 -0.00073 0.00004 -0.00069 0.00474 D3 0.01004 -0.00009 -0.00122 0.00177 0.00055 0.01059 D4 -3.12421 -0.00011 -0.00188 0.00246 0.00058 -3.12362 D5 0.35887 0.00019 -0.03443 0.08415 0.04972 0.40859 D6 -2.79402 0.00020 -0.03334 0.08186 0.04852 -2.74550 D7 -2.79402 0.00020 -0.03334 0.08186 0.04852 -2.74550 D8 0.33628 0.00022 -0.03225 0.07958 0.04733 0.38360 D9 3.13969 -0.00007 -0.00007 -0.00065 -0.00072 3.13897 D10 0.01005 -0.00009 -0.00122 0.00177 0.00055 0.01060 D11 0.00544 -0.00010 -0.00073 0.00004 -0.00069 0.00475 D12 -3.12419 -0.00011 -0.00188 0.00247 0.00058 -3.12361 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.071307 0.001800 NO RMS Displacement 0.025689 0.001200 NO Predicted change in Energy=-3.070779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731680 0.568931 0.073799 2 6 0 1.519215 -0.502226 -0.069822 3 6 0 -1.519214 -0.502228 0.069821 4 6 0 -0.731681 0.568931 -0.073799 5 1 0 1.158665 1.543905 0.307157 6 1 0 2.591599 -0.469104 0.042803 7 1 0 -2.591598 -0.469105 -0.042811 8 1 0 -1.158664 1.543904 -0.307154 9 1 0 -1.156780 -1.484040 0.315180 10 1 0 1.156778 -1.484040 -0.315172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337242 0.000000 3 C 2.492775 3.041637 0.000000 4 C 1.470786 2.492775 1.337242 0.000000 5 H 1.089653 2.111578 3.378465 2.160812 0.000000 6 H 2.130206 1.078790 4.111036 3.483576 2.485033 7 H 3.483576 4.111036 1.078791 2.130204 4.270733 8 H 2.160810 3.378463 2.111578 1.089652 2.397372 9 H 2.799864 2.876305 1.074949 2.132300 3.811797 10 H 2.132299 1.074950 2.876302 2.799863 3.091237 6 7 8 9 10 6 H 0.000000 7 H 5.183904 0.000000 8 H 4.270731 2.485032 0.000000 9 H 3.892894 1.793587 3.091237 0.000000 10 H 1.793587 3.892891 3.811795 2.397893 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 0.731065 0.569532 0.079667 2 6 0 1.519726 -0.501626 -0.057631 3 6 0 -1.519726 -0.501626 0.057630 4 6 0 -0.731065 0.569532 -0.079667 5 1 0 1.156164 1.544505 0.316443 6 1 0 2.591172 -0.468505 0.063594 7 1 0 -2.591172 -0.468503 -0.063602 8 1 0 -1.156162 1.544505 -0.316440 9 1 0 -1.159272 -1.483438 0.305889 10 1 0 1.159269 -1.483440 -0.305881 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9462855 5.7544650 4.5656012 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 70.6502781389 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467647020255E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 0.000009452 -0.004340826 -0.000601108 2 6 -0.002031779 0.004104920 0.000480143 3 6 0.002031094 0.004105618 -0.000480036 4 6 -0.000008847 -0.004341306 0.000601465 5 1 0.000796609 0.002032015 0.000832598 6 1 0.000749441 0.000759503 0.000122114 7 1 -0.000749193 0.000759326 -0.000121951 8 1 -0.000796958 0.002032325 -0.000832973 9 1 0.001507249 -0.002555943 0.000584464 10 1 -0.001507068 -0.002555630 -0.000584717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341306 RMS 0.001935173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003494034 RMS 0.001403798 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 5 6 DE= -6.03D-05 DEPred=-3.07D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 8.4853D-01 2.9161D-01 Trust test= 1.96D+00 RLast= 9.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.02102 0.02105 0.02868 0.02935 Eigenvalues --- 0.02935 0.02947 0.14236 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16486 0.21513 0.22000 Eigenvalues --- 0.26021 0.33893 0.34687 0.35482 0.35819 Eigenvalues --- 0.35833 0.39705 0.58097 1.21414 RFO step: Lambda=-2.44624821D-04 EMin= 9.80833850D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05579193 RMS(Int)= 0.00131265 Iteration 2 RMS(Cart)= 0.00186997 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52702 -0.00349 0.00073 -0.00696 -0.00623 2.52079 R2 2.77938 -0.00195 0.00225 -0.00711 -0.00486 2.77452 R3 2.05915 0.00231 0.00269 0.01036 0.01305 2.07219 R4 2.03862 0.00078 0.00089 0.00347 0.00436 2.04297 R5 2.03136 0.00298 0.00268 0.01315 0.01583 2.04719 R6 2.52702 -0.00349 0.00073 -0.00696 -0.00623 2.52079 R7 2.03862 0.00078 0.00089 0.00347 0.00435 2.04297 R8 2.03136 0.00298 0.00268 0.01315 0.01583 2.04719 R9 2.05914 0.00231 0.00269 0.01036 0.01305 2.07219 A1 2.18361 -0.00124 -0.00418 -0.00014 -0.00432 2.17930 A2 2.10476 0.00070 0.00297 -0.00068 0.00229 2.10704 A3 1.99475 0.00054 0.00119 0.00088 0.00207 1.99682 A4 2.15271 -0.00064 -0.00096 -0.00536 -0.00632 2.14639 A5 2.16225 -0.00022 0.00069 -0.00388 -0.00319 2.15906 A6 1.96821 0.00085 0.00027 0.00925 0.00951 1.97772 A7 2.15270 -0.00063 -0.00096 -0.00536 -0.00632 2.14639 A8 2.16225 -0.00022 0.00069 -0.00388 -0.00319 2.15906 A9 1.96821 0.00085 0.00027 0.00925 0.00951 1.97772 A10 2.18361 -0.00124 -0.00418 -0.00014 -0.00432 2.17930 A11 1.99475 0.00054 0.00119 0.00089 0.00207 1.99682 A12 2.10476 0.00070 0.00297 -0.00068 0.00229 2.10704 D1 3.13896 -0.00008 -0.00145 -0.00248 -0.00393 3.13503 D2 0.00474 -0.00008 -0.00138 -0.00425 -0.00563 -0.00089 D3 0.01059 -0.00010 0.00110 -0.00942 -0.00832 0.00228 D4 -3.12362 -0.00010 0.00117 -0.01119 -0.01002 -3.13364 D5 0.40859 0.00018 0.09944 -0.19959 -0.10015 0.30844 D6 -2.74550 0.00020 0.09705 -0.19305 -0.09600 -2.84149 D7 -2.74550 0.00020 0.09705 -0.19305 -0.09600 -2.84150 D8 0.38360 0.00023 0.09466 -0.18650 -0.09185 0.29176 D9 3.13897 -0.00008 -0.00145 -0.00249 -0.00394 3.13503 D10 0.01060 -0.00010 0.00110 -0.00943 -0.00833 0.00227 D11 0.00475 -0.00008 -0.00138 -0.00427 -0.00565 -0.00089 D12 -3.12361 -0.00010 0.00117 -0.01121 -0.01004 -3.13365 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.153058 0.001800 NO RMS Displacement 0.055780 0.001200 NO Predicted change in Energy=-5.280362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731809 0.574923 0.058048 2 6 0 1.505247 -0.506597 -0.049257 3 6 0 -1.505247 -0.506597 0.049259 4 6 0 -0.731809 0.574923 -0.058047 5 1 0 1.172064 1.562862 0.238573 6 1 0 2.582391 -0.470545 0.035764 7 1 0 -2.582391 -0.470546 -0.035760 8 1 0 -1.172064 1.562861 -0.238575 9 1 0 -1.122855 -1.503179 0.234185 10 1 0 1.122856 -1.503178 -0.234186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333944 0.000000 3 C 2.484790 3.012105 0.000000 4 C 1.468214 2.484790 1.333944 0.000000 5 H 1.096557 2.115778 3.389173 2.165349 0.000000 6 H 2.125595 1.081096 4.087819 3.476453 2.482921 7 H 3.476453 4.087819 1.081096 2.125596 4.278544 8 H 2.165350 3.389173 2.115778 1.096557 2.392197 9 H 2.790933 2.824967 1.083326 2.134672 3.829788 10 H 2.134672 1.083326 2.824968 2.790934 3.102664 6 7 8 9 10 6 H 0.000000 7 H 5.165277 0.000000 8 H 4.278544 2.482921 0.000000 9 H 3.851565 1.808161 3.102664 0.000000 10 H 1.808161 3.851566 3.829788 2.294034 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 0.731624 0.574983 0.060329 2 6 0 1.505393 -0.506537 -0.044563 3 6 0 -1.505393 -0.506536 0.044563 4 6 0 -0.731624 0.574983 -0.060329 5 1 0 1.171314 1.562922 0.242228 6 1 0 2.582267 -0.470484 0.043817 7 1 0 -2.582267 -0.470485 -0.043815 8 1 0 -1.171315 1.562922 -0.242229 9 1 0 -1.123580 -1.503118 0.230681 10 1 0 1.123581 -1.503118 -0.230684 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7397641 5.8526402 4.5947239 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 70.7079351996 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000678 0.000000 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467826416396E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.000168654 0.001859356 0.000320843 2 6 0.001076291 -0.001624247 -0.000386317 3 6 -0.001076082 -0.001624453 0.000386197 4 6 0.000168430 0.001859523 -0.000320995 5 1 -0.000409417 -0.001056667 -0.000062027 6 1 -0.000374959 -0.000315085 -0.000017921 7 1 0.000374894 -0.000315028 0.000017891 8 1 0.000409556 -0.001056799 0.000062186 9 1 -0.000649228 0.001136742 -0.000124311 10 1 0.000649169 0.001136658 0.000124454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859523 RMS 0.000848221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456330 RMS 0.000646201 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 DE= 1.79D-05 DEPred=-5.28D-05 R=-3.40D-01 Trust test=-3.40D-01 RLast= 1.97D-01 DXMaxT set to 2.52D-01 ITU= -1 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 -0.54861. Iteration 1 RMS(Cart)= 0.03060083 RMS(Int)= 0.00040033 Iteration 2 RMS(Cart)= 0.00056838 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52079 0.00146 0.00342 0.00000 0.00342 2.52421 R2 2.77452 0.00077 0.00267 0.00000 0.00267 2.77719 R3 2.07219 -0.00113 -0.00716 0.00000 -0.00716 2.06503 R4 2.04297 -0.00039 -0.00239 0.00000 -0.00239 2.04058 R5 2.04719 -0.00130 -0.00868 0.00000 -0.00868 2.03851 R6 2.52079 0.00146 0.00342 0.00000 0.00342 2.52421 R7 2.04297 -0.00039 -0.00239 0.00000 -0.00239 2.04059 R8 2.04719 -0.00130 -0.00869 0.00000 -0.00869 2.03850 R9 2.07219 -0.00113 -0.00716 0.00000 -0.00716 2.06503 A1 2.17930 0.00083 0.00237 0.00000 0.00237 2.18166 A2 2.10704 -0.00048 -0.00126 0.00000 -0.00125 2.10579 A3 1.99682 -0.00036 -0.00113 0.00000 -0.00113 1.99568 A4 2.14639 0.00027 0.00347 0.00000 0.00347 2.14985 A5 2.15906 0.00007 0.00175 0.00000 0.00175 2.16081 A6 1.97772 -0.00034 -0.00522 0.00000 -0.00522 1.97251 A7 2.14639 0.00027 0.00346 0.00000 0.00346 2.14985 A8 2.15906 0.00007 0.00175 0.00000 0.00175 2.16081 A9 1.97772 -0.00034 -0.00522 0.00000 -0.00522 1.97251 A10 2.17930 0.00083 0.00237 0.00000 0.00237 2.18166 A11 1.99682 -0.00036 -0.00113 0.00000 -0.00113 1.99568 A12 2.10704 -0.00048 -0.00125 0.00000 -0.00125 2.10579 D1 3.13503 0.00002 0.00216 0.00000 0.00216 3.13719 D2 -0.00089 0.00006 0.00309 0.00000 0.00309 0.00220 D3 0.00228 0.00007 0.00456 0.00000 0.00456 0.00684 D4 -3.13364 0.00011 0.00550 0.00000 0.00550 -3.12815 D5 0.30844 0.00029 0.05494 0.00000 0.05494 0.36338 D6 -2.84149 0.00024 0.05267 0.00000 0.05267 -2.78883 D7 -2.84150 0.00024 0.05267 0.00000 0.05267 -2.78883 D8 0.29176 0.00019 0.05039 0.00000 0.05039 0.34215 D9 3.13503 0.00002 0.00216 0.00000 0.00216 3.13719 D10 0.00227 0.00007 0.00457 0.00000 0.00457 0.00684 D11 -0.00089 0.00006 0.00310 0.00000 0.00310 0.00221 D12 -3.13365 0.00011 0.00551 0.00000 0.00551 -3.12814 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.084510 0.001800 NO RMS Displacement 0.030606 0.001200 NO Predicted change in Energy=-3.957117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731775 0.571853 0.066742 2 6 0 1.512726 -0.504319 -0.060563 3 6 0 -1.512726 -0.504320 0.060563 4 6 0 -0.731776 0.571852 -0.066742 5 1 0 1.164977 1.552926 0.276448 6 1 0 2.587335 -0.469826 0.039745 7 1 0 -2.587334 -0.469826 -0.039748 8 1 0 -1.164977 1.552925 -0.276447 9 1 0 -1.141023 -1.493169 0.278906 10 1 0 1.141023 -1.493169 -0.278902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335753 0.000000 3 C 2.489171 3.027876 0.000000 4 C 1.469625 2.489171 1.335753 0.000000 5 H 1.092769 2.113472 3.383631 2.162858 0.000000 6 H 2.128127 1.079831 4.100259 3.480363 2.484080 7 H 3.480363 4.100259 1.079831 2.128126 4.274500 8 H 2.162857 3.383630 2.113472 1.092769 2.394656 9 H 2.795837 2.852271 1.078730 2.133371 3.820516 10 H 2.133370 1.078731 2.852270 2.795836 3.096398 6 7 8 9 10 6 H 0.000000 7 H 5.175280 0.000000 8 H 4.274499 2.484080 0.000000 9 H 3.873640 1.800163 3.096398 0.000000 10 H 1.800163 3.873638 3.820515 2.349231 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 0.731380 0.572177 0.070948 2 6 0 1.513049 -0.503995 -0.051866 3 6 0 -1.513049 -0.503995 0.051866 4 6 0 -0.731380 0.572177 -0.070947 5 1 0 1.163369 1.553250 0.283140 6 1 0 2.587063 -0.469502 0.054617 7 1 0 -2.587063 -0.469501 -0.054621 8 1 0 -1.163368 1.553251 -0.283139 9 1 0 -1.142608 -1.492844 0.272342 10 1 0 1.142607 -1.492845 -0.272339 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8472938 5.8000077 4.5788062 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 70.6768204737 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000341 0.000000 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000339 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467234732033E-01 A.U. after 8 cycles NFock= 7 Conv=0.48D-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 -0.000095539 -0.001556247 -0.000124484 2 6 -0.000616957 0.001523470 0.000026243 3 6 0.000616678 0.001523754 -0.000026215 4 6 0.000095771 -0.001556428 0.000124602 5 1 0.000261074 0.000637931 0.000385618 6 1 0.000240965 0.000274247 0.000038961 7 1 -0.000240859 0.000274174 -0.000038887 8 1 -0.000261206 0.000638044 -0.000385746 9 1 0.000537701 -0.000879537 0.000206664 10 1 -0.000537628 -0.000879409 -0.000206757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556428 RMS 0.000683783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260517 RMS 0.000489461 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- -0.00401 0.00098 0.02102 0.02393 0.02922 Eigenvalues --- 0.02935 0.02935 0.03164 0.15167 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.17031 0.22000 Eigenvalues --- 0.23186 0.33551 0.33893 0.35482 0.35527 Eigenvalues --- 0.35833 0.35841 0.45523 0.58097 Use linear search instead of GDIIS. RFO step: Lambda=-4.07236541D-03 EMin=-4.01228095D-03 I= 1 Eig= -4.01D-03 Dot1= -2.95D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.38D-05. Quartic linear search produced a step of -0.00006. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.15584590 RMS(Int)= 0.00724181 Iteration 2 RMS(Cart)= 0.00799020 RMS(Int)= 0.00051902 Iteration 3 RMS(Cart)= 0.00003728 RMS(Int)= 0.00051831 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52421 -0.00126 0.00000 -0.18683 -0.18683 2.33737 R2 2.77719 -0.00073 0.00000 -0.21277 -0.21277 2.56442 R3 2.06503 0.00075 0.00000 -0.14696 -0.14696 1.91807 R4 2.04058 0.00025 0.00000 -0.03436 -0.03436 2.00623 R5 2.03851 0.00103 0.00000 -0.11114 -0.11114 1.92737 R6 2.52421 -0.00126 0.00000 -0.18683 -0.18683 2.33737 R7 2.04059 0.00025 0.00000 -0.03436 -0.03436 2.00622 R8 2.03850 0.00103 0.00000 -0.11114 -0.11113 1.92737 R9 2.06503 0.00075 0.00000 -0.14697 -0.14697 1.91806 A1 2.18166 -0.00030 0.00000 0.03010 0.02912 2.21078 A2 2.10579 0.00017 0.00000 -0.01516 -0.01614 2.08965 A3 1.99568 0.00013 0.00000 -0.01418 -0.01517 1.98051 A4 2.14985 -0.00023 0.00000 0.05136 0.05065 2.20051 A5 2.16081 -0.00008 0.00000 -0.09217 -0.09288 2.06793 A6 1.97251 0.00031 0.00000 0.04044 0.03974 2.01224 A7 2.14985 -0.00023 0.00000 0.05136 0.05066 2.20052 A8 2.16081 -0.00008 0.00000 -0.09217 -0.09287 2.06794 A9 1.97251 0.00031 0.00000 0.04044 0.03974 2.01224 A10 2.18166 -0.00030 0.00000 0.03012 0.02913 2.21080 A11 1.99568 0.00013 0.00000 -0.01419 -0.01518 1.98051 A12 2.10579 0.00017 0.00000 -0.01516 -0.01614 2.08965 D1 3.13719 -0.00003 0.00000 0.01622 0.01617 -3.12983 D2 0.00220 -0.00001 0.00000 0.08952 0.08943 0.09163 D3 0.00684 -0.00002 0.00000 -0.07198 -0.07189 -0.06505 D4 -3.12815 0.00000 0.00000 0.00132 0.00136 -3.12678 D5 0.36338 0.00024 0.00000 0.07937 0.07928 0.44266 D6 -2.78883 0.00023 0.00000 0.16254 0.16253 -2.62630 D7 -2.78883 0.00023 0.00000 0.16262 0.16262 -2.62621 D8 0.34215 0.00021 0.00000 0.24579 0.24587 0.58801 D9 3.13719 -0.00003 0.00000 0.01632 0.01627 -3.12973 D10 0.00684 -0.00002 0.00000 -0.07179 -0.07170 -0.06486 D11 0.00221 -0.00001 0.00000 0.08935 0.08926 0.09146 D12 -3.12814 0.00000 0.00000 0.00124 0.00128 -3.12686 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.289102 0.001800 NO RMS Displacement 0.161932 0.001200 NO Predicted change in Energy=-1.018437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674966 0.508903 0.069314 2 6 0 1.432002 -0.459011 -0.071842 3 6 0 -1.432012 -0.458996 0.071900 4 6 0 -0.674964 0.508898 -0.069326 5 1 0 1.049611 1.399948 0.379006 6 1 0 2.486744 -0.450616 0.048782 7 1 0 -2.486741 -0.450624 -0.048809 8 1 0 -1.049605 1.399939 -0.379008 9 1 0 -1.037550 -1.341762 0.396497 10 1 0 1.037549 -1.341751 -0.396512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.236886 0.000000 3 C 2.318662 2.867618 0.000000 4 C 1.357031 2.318655 1.236885 0.000000 5 H 1.015002 1.950696 3.115836 1.992268 0.000000 6 H 2.050277 1.061650 3.918832 3.306208 2.366218 7 H 3.306212 3.918820 1.061647 2.050277 4.014153 8 H 1.992256 3.115833 1.950691 1.014994 2.231881 9 H 2.542582 2.664072 1.019920 1.942524 3.445797 10 H 1.942519 1.019918 2.664093 2.542568 2.849295 6 7 8 9 10 6 H 0.000000 7 H 4.974442 0.000000 8 H 4.014140 2.366215 0.000000 9 H 3.651807 1.758573 2.849294 0.000000 10 H 1.758571 3.651797 3.445777 2.221463 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 0.674245 0.515106 0.076019 2 6 0 1.432647 -0.452806 -0.057617 3 6 0 -1.432654 -0.452795 0.057648 4 6 0 -0.674241 0.515102 -0.076033 5 1 0 1.045792 1.406147 0.389430 6 1 0 2.486137 -0.444412 0.073486 7 1 0 -2.486131 -0.444421 -0.073540 8 1 0 -1.045785 1.406147 -0.389414 9 1 0 -1.041438 -1.335563 0.386140 10 1 0 1.041441 -1.335542 -0.386202 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1543868 6.4912966 5.2491412 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 73.5583471327 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000458 0.000001 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114337487895 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0085 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 0.008102773 0.113755638 0.036837463 2 6 0.112377862 -0.119258889 -0.022117155 3 6 -0.112375102 -0.119263291 0.022109415 4 6 -0.008100661 0.113754607 -0.036836351 5 1 0.022686413 0.054722872 0.016510252 6 1 0.015176078 -0.002467053 0.002288296 7 1 -0.015177687 -0.002465205 -0.002282414 8 1 -0.022688708 0.054726546 -0.016513553 9 1 0.003699774 -0.046751131 0.012454354 10 1 -0.003700743 -0.046754094 -0.012450306 ------------------------------------------------------------------- Cartesian Forces: Max 0.119263291 RMS 0.056616762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.211330884 RMS 0.062056274 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 ITU= 0 0 -1 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 -0.99741. Iteration 1 RMS(Cart)= 0.15618324 RMS(Int)= 0.01106965 Iteration 2 RMS(Cart)= 0.01214425 RMS(Int)= 0.00009669 Iteration 3 RMS(Cart)= 0.00010228 RMS(Int)= 0.00000134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33737 0.21133 0.18635 0.00000 0.18635 2.52372 R2 2.56442 0.15599 0.21222 0.00000 0.21222 2.77664 R3 1.91807 0.06145 0.14658 0.00000 0.14658 2.06465 R4 2.00623 0.01532 0.03427 0.00000 0.03427 2.04050 R5 1.92737 0.04586 0.11085 0.00000 0.11085 2.03822 R6 2.33737 0.21133 0.18635 0.00000 0.18635 2.52372 R7 2.00622 0.01532 0.03427 0.00000 0.03427 2.04050 R8 1.92737 0.04586 0.11085 0.00000 0.11085 2.03822 R9 1.91806 0.06146 0.14659 0.00000 0.14659 2.06465 A1 2.21078 0.00487 -0.02904 0.00000 -0.02904 2.18174 A2 2.08965 -0.00200 0.01610 0.00000 0.01610 2.10575 A3 1.98051 -0.00268 0.01513 0.00000 0.01513 1.99565 A4 2.20051 -0.00685 -0.05052 0.00000 -0.05052 2.14999 A5 2.06793 0.01875 0.09264 0.00000 0.09264 2.16057 A6 2.01224 -0.01169 -0.03963 0.00000 -0.03963 1.97261 A7 2.20052 -0.00685 -0.05053 0.00000 -0.05053 2.14999 A8 2.06794 0.01875 0.09263 0.00000 0.09263 2.16057 A9 2.01224 -0.01169 -0.03964 0.00000 -0.03963 1.97261 A10 2.21080 0.00487 -0.02906 0.00000 -0.02905 2.18174 A11 1.98051 -0.00268 0.01514 0.00000 0.01514 1.99565 A12 2.08965 -0.00200 0.01610 0.00000 0.01610 2.10575 D1 -3.12983 -0.00034 -0.01613 0.00000 -0.01613 3.13723 D2 0.09163 -0.00330 -0.08919 0.00000 -0.08919 0.00243 D3 -0.06505 0.00289 0.07170 0.00000 0.07170 0.00665 D4 -3.12678 -0.00007 -0.00136 0.00000 -0.00136 -3.12814 D5 0.44266 0.00394 -0.07907 0.00000 -0.07907 0.36359 D6 -2.62630 0.00088 -0.16211 0.00000 -0.16211 -2.78841 D7 -2.62621 0.00088 -0.16219 0.00000 -0.16219 -2.78841 D8 0.58801 -0.00218 -0.24523 0.00000 -0.24523 0.34278 D9 -3.12973 -0.00035 -0.01623 0.00000 -0.01623 3.13723 D10 -0.06486 0.00288 0.07152 0.00000 0.07152 0.00666 D11 0.09146 -0.00329 -0.08903 0.00000 -0.08903 0.00244 D12 -3.12686 -0.00006 -0.00128 0.00000 -0.00128 -3.12814 Item Value Threshold Converged? Maximum Force 0.211331 0.000450 NO RMS Force 0.062056 0.000300 NO Maximum Displacement 0.288377 0.001800 NO RMS Displacement 0.161513 0.001200 NO Predicted change in Energy=-5.785696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731628 0.571687 0.066751 2 6 0 1.512527 -0.504199 -0.060597 3 6 0 -1.512527 -0.504200 0.060597 4 6 0 -0.731628 0.571687 -0.066751 5 1 0 1.164678 1.552542 0.276742 6 1 0 2.587085 -0.469773 0.039770 7 1 0 -2.587085 -0.469774 -0.039773 8 1 0 -1.164678 1.552541 -0.276741 9 1 0 -1.140750 -1.492792 0.279228 10 1 0 1.140750 -1.492792 -0.279224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335497 0.000000 3 C 2.488735 3.027481 0.000000 4 C 1.469334 2.488735 1.335497 0.000000 5 H 1.092568 2.113050 3.382948 2.162416 0.000000 6 H 2.127931 1.079784 4.099810 3.479920 2.483778 7 H 3.479920 4.099809 1.079784 2.127930 4.273835 8 H 2.162415 3.382947 2.113050 1.092568 2.394211 9 H 2.795178 2.851785 1.078578 2.132874 3.819563 10 H 2.132874 1.078578 2.851783 2.795177 3.095760 6 7 8 9 10 6 H 0.000000 7 H 5.174781 0.000000 8 H 4.273835 2.483778 0.000000 9 H 3.873069 1.800059 3.095760 0.000000 10 H 1.800059 3.873067 3.819563 2.348853 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 0.731232 0.572027 0.070964 2 6 0 1.512851 -0.503860 -0.051885 3 6 0 -1.512851 -0.503860 0.051885 4 6 0 -0.731232 0.572027 -0.070963 5 1 0 1.163066 1.552882 0.283445 6 1 0 2.586813 -0.469434 0.054668 7 1 0 -2.586813 -0.469433 -0.054672 8 1 0 -1.163065 1.552882 -0.283444 9 1 0 -1.142339 -1.492451 0.272654 10 1 0 1.142338 -1.492452 -0.272651 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8570888 5.8016093 4.5803435 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 70.6837920477 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000457 -0.000001 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467230940438E-01 A.U. after 6 cycles NFock= 5 Conv=0.40D-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 -0.000085531 -0.001334976 -0.000055241 2 6 -0.000415370 0.001290170 -0.000015492 3 6 0.000415101 0.001290438 0.000015468 4 6 0.000085766 -0.001335152 0.000055384 5 1 0.000314930 0.000762028 0.000407153 6 1 0.000276941 0.000268866 0.000044008 7 1 -0.000276839 0.000268796 -0.000043916 8 1 -0.000315067 0.000762148 -0.000407287 9 1 0.000543714 -0.000986220 0.000223225 10 1 -0.000543643 -0.000986098 -0.000223302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335152 RMS 0.000629549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136601 RMS 0.000450417 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 10 ITU= 0 0 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00040 0.02102 0.02107 0.02890 0.02932 Eigenvalues --- 0.02935 0.02935 0.14700 0.15654 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.22000 0.22881 Eigenvalues --- 0.29307 0.33893 0.34362 0.35482 0.35820 Eigenvalues --- 0.35833 0.38374 0.58097 0.79321 RFO step: Lambda=-7.24458189D-04 EMin=-3.97181005D-04 Quartic linear search produced a step of -0.00869. Iteration 1 RMS(Cart)= 0.10871171 RMS(Int)= 0.10526167 Iteration 2 RMS(Cart)= 0.10993585 RMS(Int)= 0.03580174 Iteration 3 RMS(Cart)= 0.05744780 RMS(Int)= 0.00125937 Iteration 4 RMS(Cart)= 0.00173035 RMS(Int)= 0.00002164 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002163 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52372 -0.00084 0.00000 -0.00408 -0.00408 2.51964 R2 2.77664 -0.00044 0.00000 0.00157 0.00158 2.77821 R3 2.06465 0.00089 0.00000 0.00299 0.00299 2.06765 R4 2.04050 0.00029 0.00000 0.00162 0.00162 2.04212 R5 2.03822 0.00114 0.00000 0.00584 0.00585 2.04407 R6 2.52372 -0.00084 0.00000 -0.00408 -0.00408 2.51964 R7 2.04050 0.00029 0.00000 0.00162 0.00162 2.04212 R8 2.03822 0.00114 0.00000 0.00585 0.00585 2.04406 R9 2.06465 0.00089 0.00000 0.00299 0.00299 2.06765 A1 2.18174 -0.00030 0.00000 -0.01493 -0.01496 2.16679 A2 2.10575 0.00016 0.00000 0.01262 0.01259 2.11834 A3 1.99565 0.00013 0.00000 0.00218 0.00215 1.99780 A4 2.14999 -0.00024 0.00000 -0.00030 -0.00032 2.14967 A5 2.16057 -0.00004 0.00000 -0.00353 -0.00354 2.15703 A6 1.97261 0.00029 0.00000 0.00378 0.00377 1.97638 A7 2.14999 -0.00024 0.00000 -0.00030 -0.00032 2.14967 A8 2.16057 -0.00004 0.00000 -0.00353 -0.00354 2.15703 A9 1.97261 0.00029 0.00000 0.00378 0.00377 1.97638 A10 2.18174 -0.00030 0.00000 -0.01493 -0.01496 2.16679 A11 1.99565 0.00013 0.00000 0.00218 0.00215 1.99780 A12 2.10575 0.00016 0.00000 0.01262 0.01259 2.11834 D1 3.13723 -0.00004 0.00000 -0.01099 -0.01102 3.12621 D2 0.00243 -0.00002 0.00000 -0.00095 -0.00098 0.00146 D3 0.00665 -0.00001 0.00000 0.00392 0.00395 0.01060 D4 -3.12814 0.00000 0.00000 0.01396 0.01399 -3.11415 D5 0.36359 0.00025 0.00000 0.51354 0.51349 0.87707 D6 -2.78841 0.00023 0.00000 0.49952 0.49952 -2.28889 D7 -2.78841 0.00023 0.00000 0.49952 0.49952 -2.28889 D8 0.34278 0.00021 -0.00001 0.48550 0.48555 0.82833 D9 3.13723 -0.00004 0.00000 -0.01100 -0.01102 3.12621 D10 0.00666 -0.00001 0.00000 0.00392 0.00394 0.01060 D11 0.00244 -0.00002 0.00000 -0.00096 -0.00098 0.00146 D12 -3.12814 0.00000 0.00000 0.01396 0.01398 -3.11415 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.719532 0.001800 NO RMS Displacement 0.268966 0.001200 NO Predicted change in Energy=-6.890582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719995 0.525209 0.148175 2 6 0 1.547519 -0.473836 -0.159885 3 6 0 -1.547519 -0.473836 0.159886 4 6 0 -0.719995 0.525209 -0.148175 5 1 0 1.083039 1.436919 0.632069 6 1 0 2.606699 -0.451237 0.053226 7 1 0 -2.606699 -0.451238 -0.053226 8 1 0 -1.083040 1.436918 -0.632070 9 1 0 -1.232043 -1.379590 0.659986 10 1 0 1.232043 -1.379590 -0.659984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333338 0.000000 3 C 2.477872 3.111514 0.000000 4 C 1.470168 2.477872 1.333338 0.000000 5 H 1.094152 2.119886 3.285389 2.165855 0.000000 6 H 2.126527 1.080643 4.155649 3.472881 2.494340 7 H 3.472881 4.155649 1.080643 2.126527 4.201064 8 H 2.165855 3.285389 2.119886 1.094152 2.507977 9 H 2.775007 3.036206 1.081673 2.131567 3.645972 10 H 2.131567 1.081673 3.036206 2.775007 3.102310 6 7 8 9 10 6 H 0.000000 7 H 5.214485 0.000000 8 H 4.201064 2.494340 0.000000 9 H 3.995740 1.805599 3.102310 0.000000 10 H 1.805599 3.995740 3.645972 2.795361 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 0.714845 0.530921 0.171306 2 6 0 1.551869 -0.468125 -0.109921 3 6 0 -1.551869 -0.468125 0.109921 4 6 0 -0.714844 0.530921 -0.171306 5 1 0 1.062103 1.442630 0.666651 6 1 0 2.603629 -0.445526 0.137220 7 1 0 -2.603629 -0.445526 -0.137221 8 1 0 -1.062103 1.442630 -0.666651 9 1 0 -1.252676 -1.373879 0.619929 10 1 0 1.252676 -1.373879 -0.619929 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8659436 5.5012353 4.6119088 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 70.5582255295 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004666 0.000000 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464934898465E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 0.001058119 0.000019639 -0.000743583 2 6 0.000073368 0.000130186 -0.000479520 3 6 -0.000073416 0.000130253 0.000479414 4 6 -0.001058140 0.000019679 0.000743589 5 1 -0.000404777 -0.000183316 0.000411313 6 1 -0.000223113 -0.000110904 0.000011066 7 1 0.000223157 -0.000110921 -0.000011023 8 1 0.000404794 -0.000183355 -0.000411299 9 1 0.000195660 0.000144348 -0.000657079 10 1 -0.000195653 0.000144391 0.000657121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058140 RMS 0.000435502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000658371 RMS 0.000321748 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 10 11 DE= -2.30D-04 DEPred=-6.89D-04 R= 3.33D-01 Trust test= 3.33D-01 RLast= 1.00D+00 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.02109 0.02181 0.02893 0.02935 Eigenvalues --- 0.02935 0.03060 0.14781 0.15886 0.15998 Eigenvalues --- 0.16000 0.16000 0.16022 0.22001 0.22921 Eigenvalues --- 0.31481 0.33893 0.34378 0.35482 0.35830 Eigenvalues --- 0.35833 0.38412 0.58097 0.79704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.33932799D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69768 0.30232 Iteration 1 RMS(Cart)= 0.07237691 RMS(Int)= 0.00212592 Iteration 2 RMS(Cart)= 0.00307871 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00001562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51964 -0.00038 0.00123 -0.00086 0.00038 2.52002 R2 2.77821 0.00027 -0.00048 0.00067 0.00019 2.77841 R3 2.06765 -0.00011 -0.00091 0.00085 -0.00005 2.06759 R4 2.04212 -0.00022 -0.00049 -0.00002 -0.00051 2.04161 R5 2.04407 -0.00037 -0.00177 0.00077 -0.00099 2.04307 R6 2.51964 -0.00038 0.00123 -0.00086 0.00037 2.52002 R7 2.04212 -0.00022 -0.00049 -0.00002 -0.00051 2.04161 R8 2.04406 -0.00037 -0.00177 0.00077 -0.00099 2.04307 R9 2.06765 -0.00011 -0.00091 0.00085 -0.00005 2.06759 A1 2.16679 -0.00036 0.00452 -0.00207 0.00243 2.16922 A2 2.11834 0.00050 -0.00381 0.00290 -0.00093 2.11741 A3 1.99780 -0.00013 -0.00065 -0.00061 -0.00128 1.99652 A4 2.14967 0.00025 0.00010 0.00074 0.00081 2.15048 A5 2.15703 -0.00034 0.00107 -0.00192 -0.00087 2.15616 A6 1.97638 0.00010 -0.00114 0.00134 0.00018 1.97655 A7 2.14967 0.00025 0.00010 0.00074 0.00081 2.15048 A8 2.15703 -0.00034 0.00107 -0.00192 -0.00087 2.15616 A9 1.97638 0.00010 -0.00114 0.00134 0.00018 1.97655 A10 2.16679 -0.00036 0.00452 -0.00207 0.00243 2.16922 A11 1.99780 -0.00013 -0.00065 -0.00061 -0.00128 1.99652 A12 2.11834 0.00050 -0.00381 0.00290 -0.00093 2.11741 D1 3.12621 0.00026 0.00333 0.00684 0.01018 3.13639 D2 0.00146 -0.00029 0.00030 -0.00545 -0.00514 -0.00369 D3 0.01060 -0.00011 -0.00119 -0.00430 -0.00550 0.00511 D4 -3.11415 -0.00066 -0.00423 -0.01659 -0.02082 -3.13498 D5 0.87707 -0.00046 -0.15524 0.01747 -0.13775 0.73932 D6 -2.28889 -0.00010 -0.15102 0.02797 -0.12305 -2.41194 D7 -2.28889 -0.00010 -0.15102 0.02797 -0.12305 -2.41194 D8 0.82833 0.00025 -0.14679 0.03847 -0.10834 0.71999 D9 3.12621 0.00026 0.00333 0.00684 0.01018 3.13639 D10 0.01060 -0.00011 -0.00119 -0.00430 -0.00550 0.00511 D11 0.00146 -0.00029 0.00030 -0.00545 -0.00514 -0.00369 D12 -3.11415 -0.00066 -0.00423 -0.01659 -0.02082 -3.13498 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.187876 0.001800 NO RMS Displacement 0.072056 0.001200 NO Predicted change in Energy=-4.883079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724243 0.544238 0.126075 2 6 0 1.532614 -0.483139 -0.137272 3 6 0 -1.532614 -0.483140 0.137273 4 6 0 -0.724243 0.544237 -0.126075 5 1 0 1.109195 1.476828 0.549389 6 1 0 2.596281 -0.462570 0.050863 7 1 0 -2.596281 -0.462571 -0.050862 8 1 0 -1.109196 1.476827 -0.549390 9 1 0 -1.192114 -1.417891 0.560566 10 1 0 1.192114 -1.417891 -0.560565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333536 0.000000 3 C 2.479724 3.077498 0.000000 4 C 1.470269 2.479724 1.333536 0.000000 5 H 1.094124 2.119495 3.315187 2.165057 0.000000 6 H 2.126934 1.080373 4.129850 3.474313 2.494237 7 H 3.474313 4.129850 1.080373 2.126934 4.225177 8 H 2.165057 3.315187 2.119494 1.094124 2.475595 9 H 2.776897 2.963930 1.081146 2.130805 3.698046 10 H 2.130805 1.081146 2.963930 2.776897 3.101333 6 7 8 9 10 6 H 0.000000 7 H 5.193558 0.000000 8 H 4.225177 2.494237 0.000000 9 H 3.940098 1.805039 3.101333 0.000000 10 H 1.805038 3.940098 3.698046 2.634669 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 0.720890 0.546707 0.144018 2 6 0 1.535549 -0.480670 -0.099179 3 6 0 -1.535549 -0.480670 0.099179 4 6 0 -0.720890 0.546707 -0.144018 5 1 0 1.095214 1.479297 0.576759 6 1 0 2.594218 -0.460101 0.115306 7 1 0 -2.594218 -0.460101 -0.115306 8 1 0 -1.095214 1.479297 -0.576759 9 1 0 -1.205664 -1.415421 0.530795 10 1 0 1.205664 -1.415421 -0.530795 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4344329 5.6169239 4.6127274 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 70.6152363089 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002248 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464589434104E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 0.000135190 0.000074660 0.000513805 2 6 0.000018342 -0.000253362 0.000329413 3 6 -0.000018359 -0.000253329 -0.000329399 4 6 -0.000135197 0.000074689 -0.000513808 5 1 -0.000094941 -0.000014406 -0.000121311 6 1 -0.000056435 0.000073794 -0.000241214 7 1 0.000056449 0.000073780 0.000241208 8 1 0.000094948 -0.000014420 0.000121309 9 1 0.000021698 0.000119288 0.000121222 10 1 -0.000021694 0.000119307 -0.000121225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513808 RMS 0.000196813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281287 RMS 0.000128109 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 11 12 DE= -3.45D-05 DEPred=-4.88D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 4.2426D-01 7.4822D-01 Trust test= 7.07D-01 RLast= 2.49D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.02108 0.02273 0.02771 0.02935 Eigenvalues --- 0.02935 0.03794 0.14534 0.15665 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.22000 0.22574 Eigenvalues --- 0.31335 0.33893 0.34373 0.35482 0.35795 Eigenvalues --- 0.35833 0.38392 0.58097 0.79622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.23217465D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71874 0.25712 0.02414 Iteration 1 RMS(Cart)= 0.01536079 RMS(Int)= 0.00010251 Iteration 2 RMS(Cart)= 0.00017115 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52002 0.00002 -0.00001 -0.00015 -0.00016 2.51986 R2 2.77841 0.00004 -0.00009 0.00050 0.00041 2.77882 R3 2.06759 -0.00009 -0.00006 -0.00021 -0.00027 2.06732 R4 2.04161 -0.00010 0.00010 -0.00032 -0.00022 2.04139 R5 2.04307 -0.00005 0.00014 -0.00025 -0.00011 2.04296 R6 2.52002 0.00002 -0.00001 -0.00015 -0.00016 2.51986 R7 2.04161 -0.00010 0.00010 -0.00032 -0.00022 2.04139 R8 2.04307 -0.00005 0.00014 -0.00025 -0.00011 2.04296 R9 2.06759 -0.00009 -0.00006 -0.00021 -0.00027 2.06732 A1 2.16922 -0.00020 -0.00032 -0.00126 -0.00158 2.16764 A2 2.11741 0.00018 -0.00004 0.00172 0.00168 2.11909 A3 1.99652 0.00001 0.00031 -0.00046 -0.00014 1.99637 A4 2.15048 0.00006 -0.00022 0.00078 0.00057 2.15104 A5 2.15616 -0.00010 0.00033 -0.00125 -0.00092 2.15524 A6 1.97655 0.00004 -0.00014 0.00046 0.00033 1.97688 A7 2.15048 0.00006 -0.00022 0.00078 0.00057 2.15104 A8 2.15616 -0.00010 0.00033 -0.00125 -0.00092 2.15524 A9 1.97655 0.00004 -0.00014 0.00046 0.00033 1.97688 A10 2.16922 -0.00020 -0.00032 -0.00126 -0.00158 2.16764 A11 1.99652 0.00001 0.00031 -0.00046 -0.00014 1.99637 A12 2.11741 0.00018 -0.00004 0.00172 0.00168 2.11909 D1 3.13639 -0.00028 -0.00260 -0.00433 -0.00693 3.12947 D2 -0.00369 0.00005 0.00147 -0.00169 -0.00022 -0.00391 D3 0.00511 -0.00013 0.00145 -0.00437 -0.00291 0.00219 D4 -3.13498 0.00021 0.00552 -0.00173 0.00379 -3.13119 D5 0.73932 0.00017 0.02635 0.00450 0.03085 0.77017 D6 -2.41194 0.00003 0.02255 0.00455 0.02710 -2.38483 D7 -2.41194 0.00003 0.02255 0.00455 0.02710 -2.38483 D8 0.71999 -0.00012 0.01875 0.00460 0.02335 0.74334 D9 3.13639 -0.00028 -0.00260 -0.00433 -0.00693 3.12947 D10 0.00511 -0.00013 0.00145 -0.00437 -0.00291 0.00219 D11 -0.00369 0.00005 0.00147 -0.00169 -0.00022 -0.00391 D12 -3.13498 0.00021 0.00552 -0.00173 0.00379 -3.13119 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.038699 0.001800 NO RMS Displacement 0.015378 0.001200 NO Predicted change in Energy=-6.139437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723294 0.540606 0.132019 2 6 0 1.534951 -0.481541 -0.140976 3 6 0 -1.534951 -0.481541 0.140977 4 6 0 -0.723294 0.540606 -0.132019 5 1 0 1.102622 1.468973 0.569100 6 1 0 2.598068 -0.460845 0.049580 7 1 0 -2.598068 -0.460845 -0.049580 8 1 0 -1.102622 1.468972 -0.569100 9 1 0 -1.197972 -1.409729 0.581045 10 1 0 1.197973 -1.409729 -0.581043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333454 0.000000 3 C 2.478817 3.082823 0.000000 4 C 1.470487 2.478817 1.333454 0.000000 5 H 1.093980 2.120288 3.308260 2.165041 0.000000 6 H 2.127082 1.080258 4.134081 3.473806 2.496088 7 H 3.473806 4.134081 1.080258 2.127082 4.219249 8 H 2.165041 3.308260 2.120288 1.093980 2.481652 9 H 2.774292 2.975184 1.081086 2.130161 3.685077 10 H 2.130161 1.081086 2.975184 2.774292 3.101426 6 7 8 9 10 6 H 0.000000 7 H 5.197082 0.000000 8 H 4.219249 2.496088 0.000000 9 H 3.948766 1.805086 3.101426 0.000000 10 H 1.805086 3.948766 3.685077 2.662893 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 0.719652 0.543753 0.150613 2 6 0 1.538074 -0.478394 -0.101377 3 6 0 -1.538074 -0.478394 0.101377 4 6 0 -0.719652 0.543753 -0.150613 5 1 0 1.087591 1.472120 0.597324 6 1 0 2.595928 -0.457698 0.116510 7 1 0 -2.595928 -0.457698 -0.116510 8 1 0 -1.087591 1.472120 -0.597324 9 1 0 -1.212547 -1.406581 0.549982 10 1 0 1.212547 -1.406581 -0.549982 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5060330 5.5976629 4.6154951 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 70.6099971544 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000386 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464525843944E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172912 0.000073962 0.000102594 2 6 0.000056373 -0.000017077 -0.000029475 3 6 -0.000056372 -0.000017073 0.000029469 4 6 -0.000172918 0.000073981 -0.000102598 5 1 -0.000066303 -0.000047280 -0.000013233 6 1 -0.000058668 0.000001328 -0.000015688 7 1 0.000058670 0.000001325 0.000015691 8 1 0.000066307 -0.000047283 0.000013236 9 1 0.000029469 -0.000010944 -0.000014813 10 1 -0.000029469 -0.000010940 0.000014817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172918 RMS 0.000064260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087045 RMS 0.000041995 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 11 12 13 DE= -6.36D-06 DEPred=-6.14D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 7.1352D-01 1.6762D-01 Trust test= 1.04D+00 RLast= 5.59D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.02109 0.02275 0.02654 0.02935 Eigenvalues --- 0.02935 0.04347 0.14054 0.15493 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.21685 0.22000 Eigenvalues --- 0.31205 0.33893 0.34436 0.35482 0.35654 Eigenvalues --- 0.35833 0.38406 0.58097 0.79647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.41733085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24367 -0.13431 -0.07052 -0.03884 Iteration 1 RMS(Cart)= 0.00704759 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 0.00001 -0.00016 0.00009 -0.00007 2.51979 R2 2.77882 0.00008 0.00018 0.00026 0.00044 2.77926 R3 2.06732 -0.00007 0.00004 -0.00033 -0.00028 2.06704 R4 2.04139 -0.00006 -0.00005 -0.00018 -0.00022 2.04117 R5 2.04296 0.00001 0.00009 -0.00002 0.00007 2.04302 R6 2.51986 0.00001 -0.00016 0.00009 -0.00007 2.51979 R7 2.04139 -0.00006 -0.00005 -0.00018 -0.00022 2.04117 R8 2.04296 0.00001 0.00009 -0.00002 0.00007 2.04302 R9 2.06732 -0.00007 0.00004 -0.00033 -0.00028 2.06704 A1 2.16764 -0.00008 -0.00070 -0.00028 -0.00098 2.16666 A2 2.11909 0.00009 0.00080 0.00030 0.00110 2.12019 A3 1.99637 0.00000 -0.00009 -0.00003 -0.00012 1.99625 A4 2.15104 0.00002 0.00021 0.00004 0.00026 2.15130 A5 2.15524 -0.00003 -0.00046 -0.00002 -0.00048 2.15476 A6 1.97688 0.00002 0.00024 -0.00002 0.00022 1.97710 A7 2.15104 0.00002 0.00021 0.00004 0.00026 2.15130 A8 2.15524 -0.00003 -0.00046 -0.00002 -0.00048 2.15476 A9 1.97688 0.00002 0.00024 -0.00002 0.00022 1.97710 A10 2.16764 -0.00008 -0.00070 -0.00028 -0.00098 2.16666 A11 1.99637 0.00000 -0.00009 -0.00003 -0.00012 1.99625 A12 2.11909 0.00009 0.00080 0.00030 0.00110 2.12019 D1 3.12947 -0.00001 -0.00100 0.00024 -0.00076 3.12870 D2 -0.00391 -0.00002 -0.00066 -0.00041 -0.00107 -0.00498 D3 0.00219 0.00000 -0.00116 0.00065 -0.00050 0.00169 D4 -3.13119 -0.00002 -0.00081 0.00000 -0.00081 -3.13200 D5 0.77017 0.00000 0.01240 0.00147 0.01387 0.78404 D6 -2.38483 0.00000 0.01255 0.00108 0.01363 -2.37120 D7 -2.38483 0.00000 0.01255 0.00108 0.01363 -2.37120 D8 0.74334 0.00000 0.01270 0.00070 0.01340 0.75674 D9 3.12947 -0.00001 -0.00100 0.00024 -0.00076 3.12870 D10 0.00219 0.00000 -0.00116 0.00065 -0.00050 0.00169 D11 -0.00391 -0.00002 -0.00066 -0.00041 -0.00107 -0.00498 D12 -3.13119 -0.00002 -0.00081 0.00000 -0.00081 -3.13200 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.018082 0.001800 NO RMS Displacement 0.007050 0.001200 NO Predicted change in Energy=-2.956190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722985 0.539399 0.134340 2 6 0 1.535769 -0.480499 -0.143493 3 6 0 -1.535769 -0.480499 0.143494 4 6 0 -0.722985 0.539398 -0.134340 5 1 0 1.099608 1.465245 0.578669 6 1 0 2.598354 -0.460753 0.049440 7 1 0 -2.598354 -0.460754 -0.049439 8 1 0 -1.099609 1.465245 -0.578669 9 1 0 -1.199725 -1.405928 0.590125 10 1 0 1.199725 -1.405928 -0.590123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333417 0.000000 3 C 2.478355 3.084916 0.000000 4 C 1.470720 2.478355 1.333417 0.000000 5 H 1.093830 2.120772 3.304620 2.165045 0.000000 6 H 2.127093 1.080139 4.135240 3.473524 2.497157 7 H 3.473524 4.135240 1.080139 2.127093 4.216506 8 H 2.165045 3.304620 2.120772 1.093830 2.485154 9 H 2.772877 2.979520 1.081121 2.129888 3.678410 10 H 2.129888 1.081121 2.979520 2.772877 3.101569 6 7 8 9 10 6 H 0.000000 7 H 5.197649 0.000000 8 H 4.216506 2.497157 0.000000 9 H 3.951089 1.805148 3.101569 0.000000 10 H 1.805148 3.951089 3.678410 2.674013 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 0.719176 0.542601 0.153426 2 6 0 1.539028 -0.477297 -0.102801 3 6 0 -1.539028 -0.477297 0.102801 4 6 0 -0.719176 0.542601 -0.153426 5 1 0 1.083910 1.468448 0.607566 6 1 0 2.596136 -0.457551 0.118184 7 1 0 -2.596136 -0.457551 -0.118184 8 1 0 -1.083910 1.468448 -0.607566 9 1 0 -1.214922 -1.402725 0.558168 10 1 0 1.214922 -1.402725 -0.558168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5313760 5.5900353 4.6174884 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 70.6087311646 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523235545E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 0.000085028 0.000020626 0.000000865 2 6 0.000006172 0.000012524 0.000004413 3 6 -0.000006168 0.000012523 -0.000004409 4 6 -0.000085031 0.000020632 -0.000000865 5 1 -0.000018199 -0.000021715 -0.000010766 6 1 -0.000013069 -0.000000842 0.000001707 7 1 0.000013068 -0.000000842 -0.000001712 8 1 0.000018201 -0.000021717 0.000010766 9 1 0.000002903 -0.000010594 -0.000000891 10 1 -0.000002905 -0.000010595 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085031 RMS 0.000024611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055539 RMS 0.000013669 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.61D-07 DEPred=-2.96D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 2.75D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 0 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.02110 0.02251 0.02538 0.02935 Eigenvalues --- 0.02935 0.03966 0.12916 0.15315 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.20610 0.22000 Eigenvalues --- 0.30926 0.33893 0.34222 0.35356 0.35482 Eigenvalues --- 0.35833 0.38368 0.58097 0.79704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.35139327D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00808 -0.02046 0.00635 -0.01177 0.01780 Iteration 1 RMS(Cart)= 0.00464917 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51979 -0.00001 0.00007 -0.00004 0.00004 2.51983 R2 2.77926 0.00006 -0.00003 0.00013 0.00009 2.77935 R3 2.06704 -0.00003 -0.00005 -0.00003 -0.00009 2.06695 R4 2.04117 -0.00001 -0.00002 -0.00001 -0.00004 2.04113 R5 2.04302 0.00001 -0.00010 0.00010 0.00001 2.04303 R6 2.51979 -0.00001 0.00007 -0.00004 0.00004 2.51983 R7 2.04117 -0.00001 -0.00002 -0.00001 -0.00004 2.04113 R8 2.04302 0.00001 -0.00010 0.00010 0.00001 2.04303 R9 2.06704 -0.00003 -0.00005 -0.00003 -0.00009 2.06695 A1 2.16666 0.00000 0.00026 0.00000 0.00026 2.16692 A2 2.12019 0.00001 -0.00023 0.00004 -0.00019 2.12000 A3 1.99625 -0.00001 -0.00003 -0.00004 -0.00007 1.99618 A4 2.15130 0.00000 0.00000 -0.00005 -0.00006 2.15124 A5 2.15476 0.00000 0.00008 0.00002 0.00009 2.15486 A6 1.97710 0.00000 -0.00007 0.00003 -0.00004 1.97706 A7 2.15130 0.00000 0.00000 -0.00005 -0.00006 2.15124 A8 2.15476 0.00000 0.00008 0.00002 0.00009 2.15486 A9 1.97710 0.00000 -0.00007 0.00003 -0.00004 1.97706 A10 2.16666 0.00000 0.00026 0.00000 0.00026 2.16692 A11 1.99625 -0.00001 -0.00003 -0.00004 -0.00007 1.99618 A12 2.12019 0.00001 -0.00023 0.00004 -0.00019 2.12000 D1 3.12870 0.00001 0.00021 0.00000 0.00021 3.12892 D2 -0.00498 0.00000 0.00004 0.00007 0.00011 -0.00487 D3 0.00169 0.00000 -0.00001 -0.00002 -0.00002 0.00166 D4 -3.13200 -0.00001 -0.00018 0.00005 -0.00013 -3.13212 D5 0.78404 -0.00001 -0.00858 -0.00023 -0.00881 0.77523 D6 -2.37120 -0.00001 -0.00837 -0.00021 -0.00859 -2.37979 D7 -2.37120 -0.00001 -0.00837 -0.00021 -0.00859 -2.37979 D8 0.75674 0.00000 -0.00817 -0.00019 -0.00836 0.74838 D9 3.12870 0.00001 0.00021 0.00000 0.00021 3.12892 D10 0.00169 0.00000 -0.00001 -0.00002 -0.00002 0.00166 D11 -0.00498 0.00000 0.00004 0.00007 0.00011 -0.00487 D12 -3.13200 -0.00001 -0.00018 0.00005 -0.00013 -3.13212 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011765 0.001800 NO RMS Displacement 0.004648 0.001200 NO Predicted change in Energy=-5.744189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723260 0.540409 0.132989 2 6 0 1.534990 -0.481170 -0.141825 3 6 0 -1.534990 -0.481171 0.141826 4 6 0 -0.723260 0.540408 -0.132989 5 1 0 1.101331 1.467777 0.572779 6 1 0 2.597872 -0.461198 0.049329 7 1 0 -2.597872 -0.461198 -0.049328 8 1 0 -1.101331 1.467776 -0.572780 9 1 0 -1.197747 -1.408353 0.583899 10 1 0 1.197747 -1.408353 -0.583897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333436 0.000000 3 C 2.478587 3.083057 0.000000 4 C 1.470770 2.478587 1.333436 0.000000 5 H 1.093785 2.120641 3.306706 2.165006 0.000000 6 H 2.127060 1.080118 4.133945 3.473668 2.496914 7 H 3.473668 4.133945 1.080118 2.127060 4.218064 8 H 2.165006 3.306706 2.120641 1.093785 2.482745 9 H 2.773312 2.975600 1.081124 2.129962 3.682120 10 H 2.129962 1.081124 2.975600 2.773312 3.101503 6 7 8 9 10 6 H 0.000000 7 H 5.196680 0.000000 8 H 4.218064 2.496914 0.000000 9 H 3.948365 1.805112 3.101503 0.000000 10 H 1.805112 3.948365 3.682120 2.664984 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 0.719565 0.543498 0.151712 2 6 0 1.538154 -0.478081 -0.101947 3 6 0 -1.538154 -0.478081 0.101947 4 6 0 -0.719565 0.543498 -0.151712 5 1 0 1.086097 1.470867 0.601165 6 1 0 2.595717 -0.458108 0.116724 7 1 0 -2.595717 -0.458108 -0.116724 8 1 0 -1.086097 1.470867 -0.601165 9 1 0 -1.212495 -1.405263 0.552621 10 1 0 1.212495 -1.405263 -0.552621 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5078906 5.5964315 4.6169338 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 70.6111508137 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522598579E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 -0.000002916 0.000008096 0.000009931 2 6 0.000000304 -0.000001651 -0.000000547 3 6 -0.000000303 -0.000001653 0.000000542 4 6 0.000002915 0.000008094 -0.000009938 5 1 -0.000003732 -0.000002514 -0.000003896 6 1 0.000000687 -0.000000293 0.000001425 7 1 -0.000000689 -0.000000292 -0.000001419 8 1 0.000003732 -0.000002513 0.000003900 9 1 0.000001325 -0.000003636 0.000006271 10 1 -0.000001325 -0.000003638 -0.000006270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009938 RMS 0.000004228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006749 RMS 0.000003808 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -6.37D-08 DEPred=-5.74D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.72D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 0 0 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02110 0.02273 0.02772 0.02935 Eigenvalues --- 0.02935 0.04452 0.12309 0.15202 0.15956 Eigenvalues --- 0.15999 0.16000 0.16000 0.20320 0.22000 Eigenvalues --- 0.30704 0.33313 0.33893 0.35451 0.35482 Eigenvalues --- 0.35833 0.38232 0.58097 0.79757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.53525902D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91143 0.19445 -0.12936 0.01363 0.00985 Iteration 1 RMS(Cart)= 0.00152149 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 0.00001 -0.00001 0.00000 -0.00001 2.51982 R2 2.77935 -0.00001 0.00003 0.00000 0.00002 2.77938 R3 2.06695 0.00000 -0.00002 -0.00001 -0.00003 2.06693 R4 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04112 R5 2.04303 0.00001 0.00002 0.00000 0.00002 2.04305 R6 2.51983 0.00001 -0.00001 0.00000 -0.00001 2.51982 R7 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04112 R8 2.04303 0.00001 0.00002 0.00000 0.00002 2.04305 R9 2.06695 0.00000 -0.00002 -0.00001 -0.00003 2.06693 A1 2.16692 -0.00001 -0.00011 -0.00001 -0.00012 2.16680 A2 2.12000 0.00001 0.00010 0.00002 0.00012 2.12013 A3 1.99618 0.00000 0.00001 -0.00001 -0.00001 1.99617 A4 2.15124 0.00000 0.00001 0.00001 0.00002 2.15126 A5 2.15486 0.00000 -0.00003 0.00000 -0.00003 2.15483 A6 1.97706 0.00000 0.00002 0.00000 0.00001 1.97708 A7 2.15124 0.00000 0.00001 0.00001 0.00002 2.15126 A8 2.15486 0.00000 -0.00003 0.00000 -0.00003 2.15483 A9 1.97706 0.00000 0.00002 0.00000 0.00001 1.97708 A10 2.16692 -0.00001 -0.00011 -0.00001 -0.00012 2.16680 A11 1.99618 0.00000 0.00001 -0.00001 -0.00001 1.99617 A12 2.12000 0.00001 0.00010 0.00002 0.00012 2.12013 D1 3.12892 0.00000 -0.00004 0.00004 0.00000 3.12892 D2 -0.00487 0.00000 -0.00007 0.00009 0.00002 -0.00485 D3 0.00166 0.00000 0.00007 -0.00002 0.00005 0.00171 D4 -3.13212 0.00000 0.00004 0.00003 0.00007 -3.13205 D5 0.77523 0.00000 0.00288 -0.00004 0.00284 0.77807 D6 -2.37979 0.00000 0.00278 0.00002 0.00280 -2.37699 D7 -2.37979 0.00000 0.00278 0.00002 0.00280 -2.37699 D8 0.74838 0.00000 0.00268 0.00008 0.00276 0.75113 D9 3.12892 0.00000 -0.00004 0.00004 0.00000 3.12892 D10 0.00166 0.00000 0.00007 -0.00002 0.00005 0.00171 D11 -0.00487 0.00000 -0.00007 0.00009 0.00002 -0.00485 D12 -3.13212 0.00000 0.00004 0.00003 0.00007 -3.13205 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-1.515604D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723185 0.540111 0.133429 2 6 0 1.535218 -0.480953 -0.142374 3 6 0 -1.535217 -0.480953 0.142375 4 6 0 -0.723185 0.540111 -0.133429 5 1 0 1.100746 1.466967 0.574699 6 1 0 2.597988 -0.461112 0.049401 7 1 0 -2.597988 -0.461113 -0.049400 8 1 0 -1.100747 1.466966 -0.574700 9 1 0 -1.198328 -1.407549 0.585976 10 1 0 1.198328 -1.407549 -0.585974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333430 0.000000 3 C 2.478514 3.083610 0.000000 4 C 1.470782 2.478514 1.333430 0.000000 5 H 1.093770 2.120696 3.305995 2.165002 0.000000 6 H 2.127062 1.080117 4.134298 3.473624 2.497030 7 H 3.473624 4.134298 1.080117 2.127062 4.217538 8 H 2.165002 3.305995 2.120696 1.093770 2.483483 9 H 2.773155 2.976801 1.081136 2.129949 3.680857 10 H 2.129949 1.081136 2.976801 2.773155 3.101536 6 7 8 9 10 6 H 0.000000 7 H 5.196915 0.000000 8 H 4.217538 2.497030 0.000000 9 H 3.949135 1.805129 3.101536 0.000000 10 H 1.805129 3.949135 3.680857 2.667851 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 0.719454 0.543228 0.152270 2 6 0 1.538412 -0.477837 -0.102233 3 6 0 -1.538412 -0.477837 0.102233 4 6 0 -0.719454 0.543228 -0.152270 5 1 0 1.085362 1.470083 0.603250 6 1 0 2.595811 -0.457996 0.117232 7 1 0 -2.595811 -0.457996 -0.117232 8 1 0 -1.085362 1.470083 -0.603250 9 1 0 -1.213223 -1.404432 0.554480 10 1 0 1.213223 -1.404432 -0.554480 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145670 5.5944809 4.6171713 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 70.6104513889 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522442509E-01 A.U. after 9 cycles NFock= 8 Conv=0.16D-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 0.000002699 -0.000001067 0.000001837 2 6 -0.000002211 0.000001526 -0.000000175 3 6 0.000002210 0.000001528 0.000000179 4 6 -0.000002700 -0.000001060 -0.000001832 5 1 -0.000000316 0.000000051 -0.000000929 6 1 0.000000699 -0.000000230 0.000000419 7 1 -0.000000698 -0.000000232 -0.000000423 8 1 0.000000317 0.000000049 0.000000925 9 1 0.000000175 -0.000000283 0.000000415 10 1 -0.000000174 -0.000000282 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002700 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001768 RMS 0.000000716 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.56D-08 DEPred=-1.52D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.60D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 0 0 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.02110 0.02292 0.02588 0.02935 Eigenvalues --- 0.02935 0.04660 0.11980 0.15096 0.15859 Eigenvalues --- 0.15999 0.16000 0.16000 0.20088 0.22000 Eigenvalues --- 0.30557 0.32187 0.33893 0.35445 0.35482 Eigenvalues --- 0.35833 0.38272 0.58097 0.79774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.41315251D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06069 -0.03106 -0.03063 0.00200 -0.00100 Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R3 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R4 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.16680 0.00000 0.00000 0.00000 -0.00001 2.16680 A2 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A3 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A6 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A10 2.16680 0.00000 0.00000 0.00000 -0.00001 2.16680 A11 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A12 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 D1 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D2 -0.00485 0.00000 0.00001 -0.00001 0.00000 -0.00485 D3 0.00171 0.00000 0.00000 0.00002 0.00002 0.00173 D4 -3.13205 0.00000 0.00001 0.00001 0.00002 -3.13204 D5 0.77807 0.00000 -0.00007 -0.00001 -0.00008 0.77799 D6 -2.37699 0.00000 -0.00007 -0.00002 -0.00009 -2.37709 D7 -2.37699 0.00000 -0.00007 -0.00002 -0.00009 -2.37709 D8 0.75113 0.00000 -0.00007 -0.00004 -0.00011 0.75102 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 0.00171 0.00000 0.00000 0.00002 0.00002 0.00173 D11 -0.00485 0.00000 0.00001 -0.00001 0.00000 -0.00485 D12 -3.13205 0.00000 0.00001 0.00001 0.00002 -3.13204 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-6.416198D-11 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(1,4) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0938 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.1488 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4744 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.3722 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.258 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.4625 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2782 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.258 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.4625 -DE/DX = 0.0 ! ! A9 A(7,3,9) 113.2782 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1488 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.3722 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.4744 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.2739 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.2777 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0981 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.4535 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 44.58 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -136.1916 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -136.1916 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 43.0367 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 179.2739 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) 0.0981 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -0.2777 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) -179.4535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723185 0.540111 0.133429 2 6 0 1.535218 -0.480953 -0.142374 3 6 0 -1.535217 -0.480953 0.142375 4 6 0 -0.723185 0.540111 -0.133429 5 1 0 1.100746 1.466967 0.574699 6 1 0 2.597988 -0.461112 0.049401 7 1 0 -2.597988 -0.461113 -0.049400 8 1 0 -1.100747 1.466966 -0.574700 9 1 0 -1.198328 -1.407549 0.585976 10 1 0 1.198328 -1.407549 -0.585974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333430 0.000000 3 C 2.478514 3.083610 0.000000 4 C 1.470782 2.478514 1.333430 0.000000 5 H 1.093770 2.120696 3.305995 2.165002 0.000000 6 H 2.127062 1.080117 4.134298 3.473624 2.497030 7 H 3.473624 4.134298 1.080117 2.127062 4.217538 8 H 2.165002 3.305995 2.120696 1.093770 2.483483 9 H 2.773155 2.976801 1.081136 2.129949 3.680857 10 H 2.129949 1.081136 2.976801 2.773155 3.101536 6 7 8 9 10 6 H 0.000000 7 H 5.196915 0.000000 8 H 4.217538 2.497030 0.000000 9 H 3.949135 1.805129 3.101536 0.000000 10 H 1.805129 3.949135 3.680857 2.667851 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 0.719454 0.543228 0.152270 2 6 0 1.538412 -0.477837 -0.102233 3 6 0 -1.538412 -0.477837 0.102233 4 6 0 -0.719454 0.543228 -0.152270 5 1 0 1.085362 1.470083 0.603250 6 1 0 2.595811 -0.457996 0.117232 7 1 0 -2.595811 -0.457996 -0.117232 8 1 0 -1.085362 1.470083 -0.603250 9 1 0 -1.213223 -1.404432 0.554480 10 1 0 1.213223 -1.404432 -0.554480 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145670 5.5944809 4.6171713 ********************************************************************** 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 -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 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 -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28404 0.30965 -0.00227 2 1PX -0.05420 0.22631 0.23244 0.14597 0.29116 3 1PY -0.08924 -0.10313 -0.23131 0.13394 0.30507 4 1PZ -0.03971 -0.01370 -0.01213 0.12956 0.11791 5 2 C 1S 0.36781 0.47758 0.37312 -0.22775 0.04131 6 1PX -0.11686 -0.02857 0.10602 -0.12951 0.34815 7 1PY 0.10337 0.09706 -0.13104 0.29623 0.14092 8 1PZ 0.02204 0.02765 -0.01883 0.11765 0.09464 9 3 C 1S 0.36781 -0.47758 0.37312 0.22775 0.04131 10 1PX 0.11686 -0.02857 -0.10602 -0.12951 -0.34815 11 1PY 0.10337 -0.09706 -0.13104 -0.29623 0.14092 12 1PZ -0.02204 0.02765 0.01883 0.11765 -0.09464 13 4 C 1S 0.50840 -0.32405 -0.28404 -0.30965 -0.00227 14 1PX 0.05420 0.22631 -0.23244 0.14597 -0.29116 15 1PY -0.08924 0.10313 -0.23131 -0.13394 0.30507 16 1PZ 0.03971 -0.01370 0.01213 0.12956 -0.11791 17 5 H 1S 0.18136 0.13800 -0.19873 0.27755 0.26568 18 6 H 1S 0.12216 0.21094 0.22886 -0.17464 0.25330 19 7 H 1S 0.12216 -0.21094 0.22886 0.17464 0.25330 20 8 H 1S 0.18136 -0.13800 -0.19873 -0.27755 0.26568 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 -0.14755 22 10 H 1S 0.14536 0.17416 0.22755 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41332 1 1 C 1S 0.00865 -0.05360 -0.08176 -0.05076 -0.02545 2 1PX 0.31054 -0.04404 0.06035 0.40071 -0.08553 3 1PY -0.30628 0.24134 -0.20670 0.14847 -0.32682 4 1PZ -0.00017 0.24781 -0.25009 0.11118 0.38972 5 2 C 1S -0.01895 -0.01252 0.01538 0.00805 0.04585 6 1PX -0.15643 0.44844 0.19217 -0.31086 -0.14288 7 1PY 0.40269 -0.07144 0.38443 -0.11574 -0.06709 8 1PZ 0.16567 0.15123 0.08609 -0.12735 0.42740 9 3 C 1S -0.01895 0.01252 -0.01538 0.00805 -0.04585 10 1PX 0.15643 0.44844 0.19217 0.31086 -0.14288 11 1PY 0.40269 0.07144 -0.38443 -0.11574 0.06709 12 1PZ -0.16567 0.15123 0.08609 0.12735 0.42740 13 4 C 1S 0.00865 0.05360 0.08176 -0.05076 0.02545 14 1PX -0.31054 -0.04404 0.06035 -0.40071 -0.08553 15 1PY -0.30628 -0.24134 0.20670 0.14847 0.32682 16 1PZ 0.00017 0.24781 -0.25009 -0.11118 0.38972 17 5 H 1S -0.11287 0.17838 -0.25738 0.23392 -0.14544 18 6 H 1S -0.09522 0.32548 0.17138 -0.27259 -0.01835 19 7 H 1S -0.09522 -0.32548 -0.17138 -0.27259 0.01835 20 8 H 1S -0.11287 -0.17838 0.25738 0.23392 0.14544 21 9 H 1S -0.27099 0.09249 0.31054 0.21707 0.04654 22 10 H 1S -0.27099 -0.09249 -0.31054 0.21707 -0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.00548 0.00902 0.00688 -0.27190 -0.03601 2 1PX -0.07225 0.08608 -0.09146 0.57613 0.04525 3 1PY -0.11067 0.16874 -0.21620 0.02104 -0.35059 4 1PZ 0.41746 -0.41344 0.49316 0.12137 -0.20128 5 2 C 1S -0.02270 -0.02399 -0.03303 0.00370 -0.08191 6 1PX -0.07056 -0.07671 0.10636 0.13602 0.01765 7 1PY -0.23480 -0.23124 0.13212 0.00093 -0.29745 8 1PZ 0.49372 0.48053 -0.40994 0.03068 -0.09042 9 3 C 1S -0.02270 0.02399 -0.03303 -0.00370 -0.08191 10 1PX 0.07056 -0.07671 -0.10636 0.13602 -0.01765 11 1PY -0.23480 0.23124 0.13212 -0.00093 -0.29745 12 1PZ -0.49372 0.48053 0.40994 0.03068 0.09042 13 4 C 1S 0.00548 -0.00902 0.00688 0.27190 -0.03601 14 1PX 0.07225 0.08608 0.09146 0.57613 -0.04525 15 1PY -0.11067 -0.16874 -0.21620 -0.02104 -0.35059 16 1PZ -0.41746 -0.41344 -0.49316 0.12137 0.20128 17 5 H 1S 0.06056 0.04697 0.06011 -0.05918 0.39830 18 6 H 1S 0.01038 0.00734 0.01033 -0.21662 0.08777 19 7 H 1S 0.01038 -0.00734 0.01033 0.21662 0.08777 20 8 H 1S 0.06056 -0.04697 0.06011 0.05918 0.39830 21 9 H 1S 0.00857 0.00157 -0.00259 -0.09532 -0.25141 22 10 H 1S 0.00857 -0.00157 -0.00259 0.09532 -0.25141 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 -0.24518 0.39085 0.26638 -0.04282 -0.23187 2 1PX 0.04804 0.15177 0.17599 0.22242 -0.20500 3 1PY -0.29874 -0.22521 -0.14656 0.12027 0.03922 4 1PZ -0.07869 -0.03272 -0.04455 0.08823 -0.00861 5 2 C 1S 0.07949 -0.19043 -0.09230 -0.17746 0.40736 6 1PX -0.07980 0.22671 0.44252 -0.37062 0.11924 7 1PY -0.18251 -0.36091 -0.12672 -0.07865 0.09186 8 1PZ -0.10779 -0.11595 0.04471 -0.10392 0.05648 9 3 C 1S -0.07949 0.19043 -0.09230 0.17746 0.40736 10 1PX -0.07980 0.22671 -0.44252 -0.37062 -0.11924 11 1PY 0.18251 0.36091 -0.12672 0.07865 0.09186 12 1PZ -0.10779 -0.11595 -0.04471 -0.10392 -0.05648 13 4 C 1S 0.24518 -0.39085 0.26638 0.04282 -0.23187 14 1PX 0.04804 0.15177 -0.17599 0.22242 0.20500 15 1PY 0.29874 0.22521 -0.14656 -0.12027 0.03922 16 1PZ -0.07869 -0.03272 0.04455 0.08823 0.00861 17 5 H 1S 0.43703 -0.15052 -0.10875 -0.14942 0.18344 18 6 H 1S 0.04511 -0.02367 -0.34984 0.45970 -0.39276 19 7 H 1S -0.04511 0.02367 -0.34984 -0.45970 -0.39276 20 8 H 1S -0.43703 0.15052 -0.10875 0.14942 0.18344 21 9 H 1S 0.30248 0.13354 0.13414 0.08340 -0.15133 22 10 H 1S -0.30248 -0.13354 0.13414 -0.08340 -0.15133 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17917 0.01338 2 1PX -0.11237 -0.02092 3 1PY -0.15711 0.28337 4 1PZ -0.10938 0.08054 5 2 C 1S -0.20147 0.37800 6 1PX 0.07841 -0.06678 7 1PY 0.30193 -0.14906 8 1PZ 0.14616 -0.06872 9 3 C 1S -0.20147 -0.37800 10 1PX -0.07841 -0.06678 11 1PY 0.30193 0.14906 12 1PZ -0.14616 -0.06872 13 4 C 1S -0.17917 -0.01338 14 1PX 0.11237 -0.02092 15 1PY -0.15711 -0.28337 16 1PZ 0.10938 0.08054 17 5 H 1S 0.27960 -0.20741 18 6 H 1S 0.02447 -0.16870 19 7 H 1S 0.02447 0.16870 20 8 H 1S 0.27960 0.20741 21 9 H 1S 0.42495 0.40845 22 10 H 1S 0.42495 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01169 0.97876 3 1PY 0.05837 0.02666 1.03798 4 1PZ 0.02512 0.00894 0.03115 0.99012 5 2 C 1S 0.32541 0.30039 -0.39592 -0.09594 1.11920 6 1PX -0.32349 -0.11399 0.40496 -0.05718 0.03933 7 1PY 0.38963 0.39578 -0.19113 -0.39960 -0.05134 8 1PZ 0.09261 -0.05572 -0.40221 0.79961 -0.00989 9 3 C 1S -0.00453 0.01081 0.00785 0.00458 -0.01060 10 1PX -0.01840 0.02878 -0.00177 0.02116 -0.01277 11 1PY 0.00050 0.00663 -0.01071 0.01217 0.01819 12 1PZ -0.01514 -0.00265 -0.03009 -0.01011 0.03163 13 4 C 1S 0.26147 -0.46085 -0.02298 -0.10659 -0.00453 14 1PX 0.46085 -0.63709 -0.02241 -0.18305 -0.01081 15 1PY -0.02298 0.02241 0.09257 0.01956 0.00785 16 1PZ 0.10659 -0.18305 -0.01956 0.18110 -0.00458 17 5 H 1S 0.56274 0.27286 0.68032 0.32759 -0.00798 18 6 H 1S -0.01424 0.00119 0.00991 0.00282 0.55679 19 7 H 1S 0.05261 -0.07809 -0.00600 -0.01770 0.00386 20 8 H 1S -0.02064 0.02969 0.01341 -0.01623 0.03270 21 9 H 1S -0.01915 0.02848 0.00013 0.00393 0.00229 22 10 H 1S 0.00428 -0.01144 0.01451 0.00338 0.55356 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.04586 1.06593 8 1PZ 0.02896 0.02953 1.04956 9 3 C 1S 0.01277 0.01819 -0.03163 1.11920 10 1PX 0.00768 -0.00471 0.00010 -0.03933 1.09644 11 1PY 0.00471 0.04769 -0.09508 -0.05134 -0.04586 12 1PZ 0.00010 0.09508 -0.13932 0.00989 0.02896 13 4 C 1S 0.01840 0.00050 0.01514 0.32541 0.32349 14 1PX 0.02878 -0.00663 -0.00265 -0.30039 -0.11399 15 1PY 0.00177 -0.01071 0.03009 -0.39592 -0.40496 16 1PZ 0.02116 -0.01217 -0.01011 0.09594 -0.05718 17 5 H 1S 0.00465 -0.02167 -0.01317 0.03270 0.04104 18 6 H 1S 0.79037 0.04340 0.17568 0.00386 0.00206 19 7 H 1S -0.00206 -0.00700 0.01000 0.55679 -0.79037 20 8 H 1S -0.04104 0.00360 0.07034 -0.00798 -0.00465 21 9 H 1S -0.00958 -0.00111 0.00728 0.55356 0.27011 22 10 H 1S -0.27011 -0.68629 -0.34070 0.00229 0.00958 11 12 13 14 15 11 1PY 1.06593 12 1PZ -0.02953 1.04956 13 4 C 1S 0.38963 -0.09261 1.10586 14 1PX -0.39578 -0.05572 -0.01169 0.97876 15 1PY -0.19113 0.40221 0.05837 -0.02666 1.03798 16 1PZ 0.39960 0.79961 -0.02512 0.00894 -0.03115 17 5 H 1S 0.00360 -0.07034 -0.02064 -0.02969 0.01341 18 6 H 1S -0.00700 -0.01000 0.05261 0.07809 -0.00600 19 7 H 1S 0.04340 -0.17568 -0.01424 -0.00119 0.00991 20 8 H 1S -0.02167 0.01317 0.56274 -0.27286 0.68032 21 9 H 1S -0.68629 0.34070 0.00428 0.01144 0.01451 22 10 H 1S -0.00111 -0.00728 -0.01915 -0.02848 0.00013 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.01623 0.85877 18 6 H 1S 0.01770 -0.02233 0.85116 19 7 H 1S -0.00282 -0.01135 0.00861 0.85116 20 8 H 1S -0.32759 -0.00239 -0.01135 -0.02233 0.85877 21 9 H 1S -0.00338 0.00638 -0.00279 -0.00047 0.08890 22 10 H 1S -0.00393 0.08890 -0.00047 -0.00279 0.00638 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01502 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.00000 1.06593 8 1PZ 0.00000 0.00000 1.04956 9 3 C 1S 0.00000 0.00000 0.00000 1.11920 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09644 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06593 12 1PZ 0.00000 1.04956 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 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 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06593 8 1PZ 1.04956 9 3 C 1S 1.11920 10 1PX 1.09644 11 1PY 1.06593 12 1PZ 1.04956 13 4 C 1S 1.10586 14 1PX 0.97876 15 1PY 1.03798 16 1PZ 0.99012 17 5 H 1S 0.85877 18 6 H 1S 0.85116 19 7 H 1S 0.85116 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851162 0.000000 0.000000 0.000000 8 H 0.000000 0.858772 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112718 2 C -0.331127 3 C -0.331127 4 C -0.112718 5 H 0.141228 6 H 0.148838 7 H 0.148838 8 H 0.141228 9 H 0.153779 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C -0.028511 3 C -0.028511 4 C 0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061045138890D+01 E-N=-1.143413575059D+02 KE=-1.311230150482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013615 2 O -0.942009 -0.919938 3 O -0.802819 -0.789239 4 O -0.683121 -0.673577 5 O -0.614225 -0.577710 6 O -0.544815 -0.475383 7 O -0.536715 -0.498302 8 O -0.471849 -0.460861 9 O -0.434987 -0.423350 10 O -0.413325 -0.383746 11 O -0.359001 -0.340429 12 V 0.019438 -0.241450 13 V 0.063593 -0.213472 14 V 0.159981 -0.164500 15 V 0.195745 -0.190144 16 V 0.210839 -0.215673 17 V 0.214464 -0.145239 18 V 0.217530 -0.160813 19 V 0.232870 -0.178394 20 V 0.233339 -0.205543 21 V 0.235898 -0.192308 22 V 0.242625 -0.195012 Total kinetic energy from orbitals=-1.311230150482D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|VHP115|14-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,0.7231849109,0.5401113384,0. 1334291237|C,1.5352175353,-0.4809529491,-0.1423744731|C,-1.5352173951, -0.4809533375,0.14237514|C,-0.7231850964,0.5401110057,-0.133429209|H,1 .1007462122,1.4669670888,0.574698977|H,2.5979877004,-0.4611120077,0.04 94009168|H,-2.5979875858,-0.4611128261,-0.049400156|H,-1.1007467204,1. 4669663554,-0.5746996311|H,-1.1983278868,-1.407548819,0.5859756389|H,1 .1983283257,-1.4075488488,-0.5859743272||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0464522|RMSD=1.553e-009|RMSF=1.183e-006|Dipole=0.,0.0561607 ,0.|PG=C01 [X(C4H6)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:17:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7231849109,0.5401113384,0.1334291237 C,0,1.5352175353,-0.4809529491,-0.1423744731 C,0,-1.5352173951,-0.4809533375,0.14237514 C,0,-0.7231850964,0.5401110057,-0.133429209 H,0,1.1007462122,1.4669670888,0.574698977 H,0,2.5979877004,-0.4611120077,0.0494009168 H,0,-2.5979875858,-0.4611128261,-0.049400156 H,0,-1.1007467204,1.4669663554,-0.5746996311 H,0,-1.1983278868,-1.407548819,0.5859756389 H,0,1.1983283257,-1.4075488488,-0.5859743272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.1488 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4744 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 114.3722 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 123.258 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 123.4625 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.2782 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 123.258 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 123.4625 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 113.2782 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1488 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 114.3722 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.4744 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.2739 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -0.2777 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0981 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -179.4535 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 44.58 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -136.1916 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -136.1916 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 43.0367 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) 179.2739 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,8) 0.0981 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) -0.2777 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) -179.4535 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723185 0.540111 0.133429 2 6 0 1.535218 -0.480953 -0.142374 3 6 0 -1.535217 -0.480953 0.142375 4 6 0 -0.723185 0.540111 -0.133429 5 1 0 1.100746 1.466967 0.574699 6 1 0 2.597988 -0.461112 0.049401 7 1 0 -2.597988 -0.461113 -0.049400 8 1 0 -1.100747 1.466966 -0.574700 9 1 0 -1.198328 -1.407549 0.585976 10 1 0 1.198328 -1.407549 -0.585974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333430 0.000000 3 C 2.478514 3.083610 0.000000 4 C 1.470782 2.478514 1.333430 0.000000 5 H 1.093770 2.120696 3.305995 2.165002 0.000000 6 H 2.127062 1.080117 4.134298 3.473624 2.497030 7 H 3.473624 4.134298 1.080117 2.127062 4.217538 8 H 2.165002 3.305995 2.120696 1.093770 2.483483 9 H 2.773155 2.976801 1.081136 2.129949 3.680857 10 H 2.129949 1.081136 2.976801 2.773155 3.101536 6 7 8 9 10 6 H 0.000000 7 H 5.196915 0.000000 8 H 4.217538 2.497030 0.000000 9 H 3.949135 1.805129 3.101536 0.000000 10 H 1.805129 3.949135 3.680857 2.667851 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 0.719454 0.543228 0.152270 2 6 0 1.538412 -0.477837 -0.102233 3 6 0 -1.538412 -0.477837 0.102233 4 6 0 -0.719454 0.543228 -0.152270 5 1 0 1.085362 1.470083 0.603250 6 1 0 2.595811 -0.457996 0.117232 7 1 0 -2.595811 -0.457996 -0.117232 8 1 0 -1.085362 1.470083 -0.603250 9 1 0 -1.213223 -1.404432 0.554480 10 1 0 1.213223 -1.404432 -0.554480 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145670 5.5944809 4.6171713 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359570535648 1.026551395001 0.287748907663 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 2.907177491620 -0.902980524691 -0.193192170256 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.907177479395 -0.902980547644 0.193192164908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.359570536650 1.026551372782 -0.287748951029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.051037518177 2.778054517735 1.139977560709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.905372631632 -0.865487022111 0.221536625580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.905372661335 -0.865486972084 -0.221536427477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.051037587985 2.778054558660 -1.139977424626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.292658366066 -2.653992643519 1.047815109428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.292658398240 -2.653992611363 -1.047815151334 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 70.6104513889 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_1\E1_butadiene_pm6opt2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522442508E-01 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 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 -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28404 0.30965 -0.00227 2 1PX -0.05420 0.22631 0.23244 0.14597 0.29116 3 1PY -0.08924 -0.10313 -0.23131 0.13394 0.30507 4 1PZ -0.03971 -0.01370 -0.01213 0.12956 0.11791 5 2 C 1S 0.36781 0.47758 0.37312 -0.22775 0.04131 6 1PX -0.11686 -0.02857 0.10602 -0.12951 0.34815 7 1PY 0.10337 0.09706 -0.13104 0.29623 0.14092 8 1PZ 0.02204 0.02765 -0.01883 0.11765 0.09464 9 3 C 1S 0.36781 -0.47758 0.37312 0.22775 0.04131 10 1PX 0.11686 -0.02857 -0.10602 -0.12951 -0.34815 11 1PY 0.10337 -0.09706 -0.13104 -0.29623 0.14092 12 1PZ -0.02204 0.02765 0.01883 0.11765 -0.09464 13 4 C 1S 0.50840 -0.32405 -0.28404 -0.30965 -0.00227 14 1PX 0.05420 0.22631 -0.23244 0.14597 -0.29116 15 1PY -0.08924 0.10313 -0.23131 -0.13394 0.30507 16 1PZ 0.03971 -0.01370 0.01213 0.12956 -0.11791 17 5 H 1S 0.18136 0.13800 -0.19873 0.27755 0.26568 18 6 H 1S 0.12216 0.21094 0.22886 -0.17464 0.25330 19 7 H 1S 0.12216 -0.21094 0.22886 0.17464 0.25330 20 8 H 1S 0.18136 -0.13800 -0.19873 -0.27755 0.26568 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 -0.14755 22 10 H 1S 0.14536 0.17416 0.22755 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41332 1 1 C 1S 0.00865 -0.05360 -0.08176 -0.05076 -0.02545 2 1PX 0.31054 -0.04404 0.06035 0.40071 -0.08553 3 1PY -0.30628 0.24134 -0.20670 0.14847 -0.32682 4 1PZ -0.00017 0.24781 -0.25009 0.11118 0.38972 5 2 C 1S -0.01895 -0.01252 0.01538 0.00805 0.04585 6 1PX -0.15643 0.44844 0.19217 -0.31086 -0.14288 7 1PY 0.40269 -0.07144 0.38443 -0.11574 -0.06709 8 1PZ 0.16567 0.15123 0.08609 -0.12735 0.42740 9 3 C 1S -0.01895 0.01252 -0.01538 0.00805 -0.04585 10 1PX 0.15643 0.44844 0.19217 0.31086 -0.14288 11 1PY 0.40269 0.07144 -0.38443 -0.11574 0.06709 12 1PZ -0.16567 0.15123 0.08609 0.12735 0.42740 13 4 C 1S 0.00865 0.05360 0.08176 -0.05076 0.02545 14 1PX -0.31054 -0.04404 0.06035 -0.40071 -0.08553 15 1PY -0.30628 -0.24134 0.20670 0.14847 0.32682 16 1PZ 0.00017 0.24781 -0.25009 -0.11118 0.38972 17 5 H 1S -0.11287 0.17838 -0.25738 0.23392 -0.14544 18 6 H 1S -0.09522 0.32548 0.17138 -0.27259 -0.01835 19 7 H 1S -0.09522 -0.32548 -0.17138 -0.27259 0.01835 20 8 H 1S -0.11287 -0.17838 0.25738 0.23392 0.14544 21 9 H 1S -0.27099 0.09249 0.31054 0.21707 0.04654 22 10 H 1S -0.27099 -0.09249 -0.31054 0.21707 -0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.00548 0.00902 0.00688 -0.27190 -0.03601 2 1PX -0.07225 0.08608 -0.09146 0.57613 0.04525 3 1PY -0.11067 0.16874 -0.21620 0.02104 -0.35059 4 1PZ 0.41746 -0.41344 0.49316 0.12137 -0.20128 5 2 C 1S -0.02270 -0.02399 -0.03303 0.00370 -0.08191 6 1PX -0.07056 -0.07671 0.10636 0.13602 0.01765 7 1PY -0.23480 -0.23124 0.13212 0.00093 -0.29745 8 1PZ 0.49372 0.48053 -0.40994 0.03068 -0.09042 9 3 C 1S -0.02270 0.02399 -0.03303 -0.00370 -0.08191 10 1PX 0.07056 -0.07671 -0.10636 0.13602 -0.01765 11 1PY -0.23480 0.23124 0.13212 -0.00093 -0.29745 12 1PZ -0.49372 0.48053 0.40994 0.03068 0.09042 13 4 C 1S 0.00548 -0.00902 0.00688 0.27190 -0.03601 14 1PX 0.07225 0.08608 0.09146 0.57613 -0.04525 15 1PY -0.11067 -0.16874 -0.21620 -0.02104 -0.35059 16 1PZ -0.41746 -0.41344 -0.49316 0.12137 0.20128 17 5 H 1S 0.06056 0.04697 0.06011 -0.05918 0.39830 18 6 H 1S 0.01038 0.00734 0.01033 -0.21662 0.08777 19 7 H 1S 0.01038 -0.00734 0.01033 0.21662 0.08777 20 8 H 1S 0.06056 -0.04697 0.06011 0.05918 0.39830 21 9 H 1S 0.00857 0.00157 -0.00259 -0.09532 -0.25141 22 10 H 1S 0.00857 -0.00157 -0.00259 0.09532 -0.25141 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 -0.24518 0.39085 0.26638 -0.04282 -0.23187 2 1PX 0.04804 0.15177 0.17599 0.22242 -0.20500 3 1PY -0.29874 -0.22521 -0.14656 0.12027 0.03922 4 1PZ -0.07869 -0.03272 -0.04455 0.08823 -0.00861 5 2 C 1S 0.07949 -0.19043 -0.09230 -0.17746 0.40736 6 1PX -0.07980 0.22671 0.44252 -0.37062 0.11924 7 1PY -0.18251 -0.36091 -0.12672 -0.07865 0.09186 8 1PZ -0.10779 -0.11595 0.04471 -0.10392 0.05648 9 3 C 1S -0.07949 0.19043 -0.09230 0.17746 0.40736 10 1PX -0.07980 0.22671 -0.44252 -0.37062 -0.11924 11 1PY 0.18251 0.36091 -0.12672 0.07865 0.09186 12 1PZ -0.10779 -0.11595 -0.04471 -0.10392 -0.05648 13 4 C 1S 0.24518 -0.39085 0.26638 0.04282 -0.23187 14 1PX 0.04804 0.15177 -0.17599 0.22242 0.20500 15 1PY 0.29874 0.22521 -0.14656 -0.12027 0.03922 16 1PZ -0.07869 -0.03272 0.04455 0.08823 0.00861 17 5 H 1S 0.43703 -0.15052 -0.10875 -0.14942 0.18344 18 6 H 1S 0.04511 -0.02367 -0.34984 0.45970 -0.39276 19 7 H 1S -0.04511 0.02367 -0.34984 -0.45970 -0.39276 20 8 H 1S -0.43703 0.15052 -0.10875 0.14942 0.18344 21 9 H 1S 0.30248 0.13354 0.13414 0.08340 -0.15133 22 10 H 1S -0.30248 -0.13354 0.13414 -0.08340 -0.15133 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17917 0.01338 2 1PX -0.11237 -0.02092 3 1PY -0.15711 0.28337 4 1PZ -0.10938 0.08054 5 2 C 1S -0.20147 0.37800 6 1PX 0.07841 -0.06678 7 1PY 0.30193 -0.14906 8 1PZ 0.14616 -0.06872 9 3 C 1S -0.20147 -0.37800 10 1PX -0.07841 -0.06678 11 1PY 0.30193 0.14906 12 1PZ -0.14616 -0.06872 13 4 C 1S -0.17917 -0.01338 14 1PX 0.11237 -0.02092 15 1PY -0.15711 -0.28337 16 1PZ 0.10938 0.08054 17 5 H 1S 0.27960 -0.20741 18 6 H 1S 0.02447 -0.16870 19 7 H 1S 0.02447 0.16870 20 8 H 1S 0.27960 0.20741 21 9 H 1S 0.42495 0.40845 22 10 H 1S 0.42495 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01169 0.97876 3 1PY 0.05837 0.02666 1.03798 4 1PZ 0.02512 0.00894 0.03115 0.99012 5 2 C 1S 0.32541 0.30039 -0.39592 -0.09594 1.11920 6 1PX -0.32349 -0.11399 0.40496 -0.05718 0.03933 7 1PY 0.38963 0.39578 -0.19113 -0.39960 -0.05134 8 1PZ 0.09261 -0.05572 -0.40221 0.79961 -0.00989 9 3 C 1S -0.00453 0.01081 0.00785 0.00458 -0.01060 10 1PX -0.01840 0.02878 -0.00177 0.02116 -0.01277 11 1PY 0.00050 0.00663 -0.01071 0.01217 0.01819 12 1PZ -0.01514 -0.00265 -0.03009 -0.01011 0.03163 13 4 C 1S 0.26147 -0.46085 -0.02298 -0.10659 -0.00453 14 1PX 0.46085 -0.63709 -0.02241 -0.18305 -0.01081 15 1PY -0.02298 0.02241 0.09257 0.01956 0.00785 16 1PZ 0.10659 -0.18305 -0.01956 0.18110 -0.00458 17 5 H 1S 0.56274 0.27286 0.68032 0.32759 -0.00798 18 6 H 1S -0.01424 0.00119 0.00991 0.00282 0.55679 19 7 H 1S 0.05261 -0.07809 -0.00600 -0.01770 0.00386 20 8 H 1S -0.02064 0.02969 0.01341 -0.01623 0.03270 21 9 H 1S -0.01915 0.02848 0.00013 0.00393 0.00229 22 10 H 1S 0.00428 -0.01144 0.01451 0.00338 0.55356 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.04586 1.06593 8 1PZ 0.02896 0.02953 1.04956 9 3 C 1S 0.01277 0.01819 -0.03163 1.11920 10 1PX 0.00768 -0.00471 0.00010 -0.03933 1.09644 11 1PY 0.00471 0.04769 -0.09508 -0.05134 -0.04586 12 1PZ 0.00010 0.09508 -0.13932 0.00989 0.02896 13 4 C 1S 0.01840 0.00050 0.01514 0.32541 0.32349 14 1PX 0.02878 -0.00663 -0.00265 -0.30039 -0.11399 15 1PY 0.00177 -0.01071 0.03009 -0.39592 -0.40496 16 1PZ 0.02116 -0.01217 -0.01011 0.09594 -0.05718 17 5 H 1S 0.00465 -0.02167 -0.01317 0.03270 0.04104 18 6 H 1S 0.79037 0.04340 0.17568 0.00386 0.00206 19 7 H 1S -0.00206 -0.00700 0.01000 0.55679 -0.79037 20 8 H 1S -0.04104 0.00360 0.07034 -0.00798 -0.00465 21 9 H 1S -0.00958 -0.00111 0.00728 0.55356 0.27011 22 10 H 1S -0.27011 -0.68629 -0.34070 0.00229 0.00958 11 12 13 14 15 11 1PY 1.06593 12 1PZ -0.02953 1.04956 13 4 C 1S 0.38963 -0.09261 1.10586 14 1PX -0.39578 -0.05572 -0.01169 0.97876 15 1PY -0.19113 0.40221 0.05837 -0.02666 1.03798 16 1PZ 0.39960 0.79961 -0.02512 0.00894 -0.03115 17 5 H 1S 0.00360 -0.07034 -0.02064 -0.02969 0.01341 18 6 H 1S -0.00700 -0.01000 0.05261 0.07809 -0.00600 19 7 H 1S 0.04340 -0.17568 -0.01424 -0.00119 0.00991 20 8 H 1S -0.02167 0.01317 0.56274 -0.27286 0.68032 21 9 H 1S -0.68629 0.34070 0.00428 0.01144 0.01451 22 10 H 1S -0.00111 -0.00728 -0.01915 -0.02848 0.00013 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.01623 0.85877 18 6 H 1S 0.01770 -0.02233 0.85116 19 7 H 1S -0.00282 -0.01135 0.00861 0.85116 20 8 H 1S -0.32759 -0.00239 -0.01135 -0.02233 0.85877 21 9 H 1S -0.00338 0.00638 -0.00279 -0.00047 0.08890 22 10 H 1S -0.00393 0.08890 -0.00047 -0.00279 0.00638 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01502 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.00000 1.06593 8 1PZ 0.00000 0.00000 1.04956 9 3 C 1S 0.00000 0.00000 0.00000 1.11920 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09644 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06593 12 1PZ 0.00000 1.04956 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00000 0.85877 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 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 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06593 8 1PZ 1.04956 9 3 C 1S 1.11920 10 1PX 1.09644 11 1PY 1.06593 12 1PZ 1.04956 13 4 C 1S 1.10586 14 1PX 0.97876 15 1PY 1.03798 16 1PZ 0.99012 17 5 H 1S 0.85877 18 6 H 1S 0.85116 19 7 H 1S 0.85116 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851162 0.000000 0.000000 0.000000 8 H 0.000000 0.858772 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112718 2 C -0.331127 3 C -0.331127 4 C -0.112718 5 H 0.141228 6 H 0.148838 7 H 0.148838 8 H 0.141228 9 H 0.153779 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C -0.028511 3 C -0.028511 4 C 0.028511 APT charges: 1 1 C -0.085375 2 C -0.427444 3 C -0.427444 4 C -0.085375 5 H 0.149128 6 H 0.195532 7 H 0.195532 8 H 0.149128 9 H 0.168151 10 H 0.168151 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063753 2 C -0.063761 3 C -0.063761 4 C 0.063753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061045138890D+01 E-N=-1.143413575066D+02 KE=-1.311230150481D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013615 2 O -0.942009 -0.919938 3 O -0.802819 -0.789239 4 O -0.683121 -0.673577 5 O -0.614225 -0.577710 6 O -0.544815 -0.475383 7 O -0.536715 -0.498302 8 O -0.471849 -0.460861 9 O -0.434987 -0.423350 10 O -0.413325 -0.383746 11 O -0.359001 -0.340429 12 V 0.019438 -0.241450 13 V 0.063593 -0.213472 14 V 0.159981 -0.164500 15 V 0.195745 -0.190144 16 V 0.210839 -0.215673 17 V 0.214464 -0.145239 18 V 0.217530 -0.160813 19 V 0.232870 -0.178394 20 V 0.233339 -0.205543 21 V 0.235898 -0.192308 22 V 0.242625 -0.195012 Total kinetic energy from orbitals=-1.311230150481D+01 Exact polarizability: 50.206 0.000 36.604 -3.204 0.000 11.227 Approx polarizability: 30.369 0.000 29.169 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0673 -0.4938 -0.1327 0.5204 1.2141 3.2093 Low frequencies --- 77.9263 281.9637 431.3432 Diagonal vibrational polarizability: 1.8277406 2.9962317 5.6198943 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9263 281.9637 431.3432 Red. masses -- 1.6802 2.2351 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7314 7.4252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 2 6 0.07 0.06 -0.08 0.20 0.05 0.02 0.04 -0.02 0.04 3 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 4 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 5 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 1 0.04 0.05 0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 7 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 8 1 0.15 -0.17 -0.44 0.03 0.04 0.24 -0.12 0.16 0.20 9 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 10 1 0.17 0.18 -0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.6944 675.2055 915.3984 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8405 0.5700 5.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 2 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 3 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 4 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 6 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 7 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 8 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 9 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 7 8 9 A A A Frequencies -- 935.3410 972.9747 1038.6897 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9862 4.7898 38.7366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 2 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 3 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 4 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 6 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 7 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 8 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 10 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1635 1046.8602 1136.8707 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0957 134.8203 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 0.02 -0.03 0.11 0.06 0.09 2 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 3 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 4 6 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 5 1 0.02 0.00 -0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 1 0.09 0.18 -0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 7 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 8 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 9 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 10 1 0.09 0.19 -0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3631 1285.9652 1328.6409 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3136 0.2115 10.9214 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 -0.09 -0.05 -0.03 0.03 -0.03 0.00 2 6 -0.01 -0.05 -0.03 0.02 0.06 0.02 0.02 -0.03 -0.01 3 6 -0.01 0.05 -0.03 -0.02 0.06 -0.02 0.02 0.03 -0.01 4 6 0.04 -0.01 0.03 0.09 -0.05 0.03 0.03 0.03 0.00 5 1 -0.60 0.28 -0.03 0.50 -0.29 0.01 -0.14 0.04 -0.02 6 1 0.00 -0.05 -0.02 -0.01 0.08 0.03 -0.03 0.46 0.18 7 1 0.00 0.05 -0.02 0.01 0.08 -0.03 -0.03 -0.46 0.18 8 1 -0.60 -0.28 -0.03 -0.50 -0.29 -0.01 -0.14 -0.04 -0.02 9 1 0.19 0.12 -0.01 0.33 0.16 -0.02 -0.46 -0.15 -0.04 10 1 0.19 -0.12 -0.01 -0.33 0.16 0.02 -0.46 0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5177 1778.4103 1789.4512 Red. masses -- 1.2725 8.4042 9.0934 Frc consts -- 1.3675 15.6606 17.1561 IR Inten -- 24.4800 2.3347 0.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 -0.27 0.33 0.07 0.37 -0.28 -0.05 2 6 0.03 -0.06 -0.02 0.24 -0.30 -0.07 -0.24 0.29 0.07 3 6 -0.03 -0.06 0.02 0.24 0.30 -0.07 0.24 0.29 -0.07 4 6 -0.08 0.00 -0.02 -0.27 -0.33 0.07 -0.37 -0.28 0.05 5 1 -0.09 0.06 0.00 0.23 0.06 0.10 0.01 -0.20 -0.09 6 1 -0.02 0.49 0.20 0.20 0.03 0.08 -0.19 0.01 -0.02 7 1 0.02 0.49 -0.20 0.20 -0.03 0.08 0.19 0.01 0.02 8 1 0.09 0.06 0.00 0.23 -0.06 0.10 -0.01 -0.20 0.09 9 1 0.42 0.12 0.04 -0.11 0.16 -0.10 -0.11 0.18 -0.08 10 1 -0.42 0.12 -0.04 -0.11 -0.16 -0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5662 2723.6044 2746.5527 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3434 0.0494 73.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 2 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 3 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 4 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 5 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 0.19 0.50 0.24 6 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 7 1 0.39 0.02 0.07 0.42 0.02 0.08 0.29 0.01 0.05 8 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 9 1 0.11 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 10 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 22 23 24 A A A Frequencies -- 2752.6180 2784.5658 2790.6013 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3560 140.9322 74.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 3 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 4 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 6 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 7 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 8 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 9 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 10 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88462 322.59315 390.87595 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03254 0.26849 0.22159 Rotational constants (GHZ): 21.51457 5.59448 4.61717 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27918 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.12 405.68 620.61 865.70 971.47 (Kelvin) 1317.05 1345.75 1399.89 1494.44 1503.76 1506.20 1635.70 1811.94 1850.21 1911.62 1943.09 2558.73 2574.62 3915.72 3918.65 3951.67 3960.40 4006.36 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.863 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249743D-23 -23.602507 -54.346781 Total V=0 0.330628D+13 12.519340 28.826845 Vib (Bot) 0.434356D-35 -35.362154 -81.424368 Vib (Bot) 1 0.264364D+01 0.422202 0.972156 Vib (Bot) 2 0.681159D+00 -0.166752 -0.383960 Vib (Bot) 3 0.403521D+00 -0.394134 -0.907527 Vib (Bot) 4 0.247733D+00 -0.606016 -1.395404 Vib (V=0) 0.575034D+01 0.759693 1.749258 Vib (V=0) 1 0.319051D+01 0.503860 1.160180 Vib (V=0) 2 0.134497D+01 0.128713 0.296373 Vib (V=0) 3 0.114252D+01 0.057863 0.133235 Vib (V=0) 4 0.105801D+01 0.024488 0.056387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368158D+05 4.566035 10.513683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002699 -0.000001067 0.000001837 2 6 -0.000002211 0.000001526 -0.000000174 3 6 0.000002210 0.000001528 0.000000178 4 6 -0.000002700 -0.000001060 -0.000001832 5 1 -0.000000316 0.000000051 -0.000000929 6 1 0.000000699 -0.000000231 0.000000419 7 1 -0.000000698 -0.000000232 -0.000000422 8 1 0.000000317 0.000000049 0.000000925 9 1 0.000000175 -0.000000283 0.000000415 10 1 -0.000000174 -0.000000282 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002700 RMS 0.000001183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001768 RMS 0.000000716 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78880 Angle between quadratic step and forces= 79.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R3 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R4 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A2 2.12013 0.00000 0.00000 0.00001 0.00001 2.12013 A3 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A6 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A10 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A11 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A12 2.12013 0.00000 0.00000 0.00001 0.00001 2.12013 D1 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D2 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D3 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D4 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D5 0.77807 0.00000 0.00000 -0.00009 -0.00009 0.77798 D6 -2.37699 0.00000 0.00000 -0.00010 -0.00010 -2.37710 D7 -2.37699 0.00000 0.00000 -0.00011 -0.00011 -2.37710 D8 0.75113 0.00000 0.00000 -0.00012 -0.00012 0.75101 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D11 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D12 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000134 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-8.399611D-11 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(1,4) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0938 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.1488 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4744 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.3722 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.258 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.4625 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2782 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.258 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.4625 -DE/DX = 0.0 ! ! A9 A(7,3,9) 113.2782 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1488 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.3722 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.4744 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.2739 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.2777 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0981 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.4535 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 44.58 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -136.1916 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -136.1916 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 43.0367 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) 179.2739 -DE/DX = 0.0 ! ! D10 D(7,3,4,8) 0.0981 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) -0.2777 -DE/DX = 0.0 ! ! 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GORDON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:17:45 2017.