Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6600. 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 06-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadi ene\butadiene_pm6_minimum_optfreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------------- butadiene_Pm6_minimum_optfreq ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.21362 -1.03715 0. H -7.43432 -1.52526 0.92625 C -6.51533 0.17788 0. H -6.29463 0.66599 0.92625 C -6.10509 0.75583 -1.20897 H -6.32289 0.27242 -2.13837 H -5.57225 1.68369 -1.20262 C -7.62386 -1.6151 -1.20897 H -7.40606 -1.13169 -2.13837 H -8.1567 -2.54296 -1.20262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,8) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.4014 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -6.41 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 173.59 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 173.59 estimate D2E/DX2 ! ! D4 D(8,1,3,5) -6.41 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.213622 -1.037152 0.000000 2 1 0 -7.434320 -1.525256 0.926254 3 6 0 -6.515327 0.177882 0.000000 4 1 0 -6.294629 0.665986 0.926254 5 6 0 -6.105092 0.755829 -1.208969 6 1 0 -6.322886 0.272423 -2.138369 7 1 0 -5.572246 1.683694 -1.202622 8 6 0 -7.623857 -1.615099 -1.208969 9 1 0 -7.406063 -1.131693 -2.138369 10 1 0 -8.156703 -2.542964 -1.202622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.145501 2.469907 1.070000 0.000000 5 C 2.430067 3.395493 1.401400 2.145501 0.000000 6 H 2.661019 3.722748 2.149092 3.089920 1.070000 7 H 3.397561 4.277475 2.145501 2.467728 1.070000 8 C 1.401400 2.145501 2.430067 3.395493 2.815661 9 H 2.149092 3.089920 2.661019 3.722748 2.473671 10 H 2.145501 2.467727 3.397561 4.277475 3.884738 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.473671 3.884738 0.000000 9 H 1.773363 3.487824 1.070000 0.000000 10 H 3.487824 4.954197 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066930 -0.697496 0.644570 2 1 0 0.169486 -1.223268 1.570824 3 6 0 -0.066930 0.697496 0.644570 4 1 0 -0.169486 1.223268 1.570824 5 6 0 -0.066930 1.406238 -0.564399 6 1 0 0.035275 0.885980 -1.493799 7 1 0 -0.169486 2.471293 -0.558052 8 6 0 0.066930 -1.406238 -0.564399 9 1 0 -0.035275 -0.885980 -1.493799 10 1 0 0.169486 -2.471293 -0.558052 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2078403 6.6168084 4.8585144 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.126478458532 -1.318076773236 1.218061029115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.320281841084 -2.311641399738 2.968427209698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.126478458532 1.318076773236 1.218061029115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.320281841084 2.311641399738 2.968427209698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.126478451408 2.657405583968 -1.066559506708 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.066659765418 1.674258765138 -2.822871580350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.320281837487 4.670067638517 -1.054564751459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.126478451408 -2.657405583968 -1.066559506708 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.066659765418 -1.674258765138 -2.822871580350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.320281837487 -4.670067638517 -1.054564751459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2422088920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.624536724772E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04390 -0.91311 -0.82212 -0.67301 -0.62993 Alpha occ. eigenvalues -- -0.55081 -0.50844 -0.46197 -0.45681 -0.43333 Alpha occ. eigenvalues -- -0.33410 Alpha virt. eigenvalues -- -0.00403 0.06778 0.17499 0.18146 0.20464 Alpha virt. eigenvalues -- 0.21228 0.22217 0.22442 0.23522 0.23606 Alpha virt. eigenvalues -- 0.24844 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04390 -0.91311 -0.82212 -0.67301 -0.62993 1 1 C 1S 0.51034 -0.31768 -0.29208 0.31138 0.00403 2 1PX -0.01262 -0.01285 0.01072 0.03450 0.03712 3 1PY 0.09553 0.22431 -0.19730 -0.18652 -0.32881 4 1PZ -0.09382 0.09999 -0.24882 0.14857 0.25265 5 2 H 1S 0.17884 -0.16048 -0.20031 0.29103 0.25287 6 3 C 1S 0.51034 0.31768 -0.29208 -0.31138 0.00403 7 1PX 0.01262 -0.01285 -0.01072 0.03450 -0.03712 8 1PY -0.09553 0.22431 0.19730 -0.18652 0.32881 9 1PZ -0.09382 -0.09999 -0.24882 -0.14857 0.25265 10 4 H 1S 0.17884 0.16048 -0.20031 -0.29103 0.25287 11 5 C 1S 0.35492 0.47302 0.37666 0.25541 0.08235 12 1PX 0.00375 -0.00519 0.00003 0.01106 -0.03763 13 1PY -0.10969 0.00797 0.05211 0.10780 0.36778 14 1PZ 0.10063 0.10470 -0.14253 -0.29906 0.12871 15 6 H 1S 0.16573 0.16085 0.25564 0.23475 -0.15821 16 7 H 1S 0.11780 0.22843 0.20822 0.19691 0.27868 17 8 C 1S 0.35492 -0.47302 0.37666 -0.25541 0.08235 18 1PX -0.00375 -0.00519 -0.00003 0.01106 0.03763 19 1PY 0.10969 0.00797 -0.05211 0.10780 -0.36778 20 1PZ 0.10063 -0.10470 -0.14253 0.29906 0.12871 21 9 H 1S 0.16573 -0.16085 0.25564 -0.23475 -0.15821 22 10 H 1S 0.11780 -0.22843 0.20822 -0.19691 0.27868 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.50844 -0.46197 -0.45681 -0.43333 1 1 C 1S 0.02772 0.06392 0.03353 0.05248 -0.00590 2 1PX 0.00857 -0.05584 -0.04858 0.10223 0.55847 3 1PY -0.20549 -0.00004 0.45690 0.00432 0.05650 4 1PZ -0.37573 -0.26094 -0.09393 0.35456 -0.09728 5 2 H 1S -0.14563 -0.13702 -0.23409 0.29267 -0.05480 6 3 C 1S 0.02772 -0.06392 0.03353 -0.05248 0.00590 7 1PX -0.00857 -0.05584 0.04858 0.10223 0.55847 8 1PY 0.20549 -0.00004 -0.45690 0.00432 0.05650 9 1PZ -0.37573 0.26094 -0.09393 -0.35456 0.09728 10 4 H 1S -0.14563 0.13702 -0.23409 -0.29267 0.05480 11 5 C 1S -0.00665 -0.06190 0.00830 0.01838 -0.01485 12 1PX -0.02178 -0.07321 -0.03187 0.01592 0.40882 13 1PY -0.06738 0.49996 0.34050 0.10818 0.05885 14 1PZ 0.45180 0.00314 0.02539 0.41783 -0.03145 15 6 H 1S -0.28697 -0.18005 -0.17412 -0.28319 0.02352 16 7 H 1S -0.05487 0.33816 0.27595 0.09134 0.00766 17 8 C 1S -0.00665 0.06190 0.00830 -0.01838 0.01485 18 1PX 0.02178 -0.07321 0.03187 0.01592 0.40882 19 1PY 0.06738 0.49996 -0.34050 0.10818 0.05885 20 1PZ 0.45180 -0.00314 0.02539 -0.41783 0.03145 21 9 H 1S -0.28697 0.18005 -0.17412 0.28319 -0.02352 22 10 H 1S -0.05487 -0.33816 0.27595 -0.09134 -0.00766 11 12 13 14 15 O V V V V Eigenvalues -- -0.33410 -0.00403 0.06778 0.17499 0.18146 1 1 C 1S -0.00093 0.00154 0.00182 0.16643 -0.12001 2 1PX -0.40401 -0.41116 0.57483 -0.05268 0.02943 3 1PY -0.03907 -0.03996 0.05338 0.59178 0.09844 4 1PZ 0.01567 0.02332 -0.03662 0.10287 0.42162 5 2 H 1S -0.00737 0.00773 0.01196 0.08939 -0.26032 6 3 C 1S -0.00093 -0.00154 0.00182 -0.16643 -0.12001 7 1PX 0.40401 -0.41116 -0.57483 -0.05268 -0.02943 8 1PY 0.03907 -0.03996 -0.05338 0.59178 -0.09844 9 1PZ 0.01567 -0.02332 -0.03662 -0.10287 0.42162 10 4 H 1S -0.00737 -0.00773 0.01196 -0.08939 -0.26032 11 5 C 1S 0.00495 0.00322 -0.00632 -0.06152 0.15789 12 1PX 0.57560 0.56954 0.40393 -0.01102 -0.00245 13 1PY 0.04833 0.05219 0.04343 0.19587 -0.13720 14 1PZ 0.03562 0.04045 0.01185 -0.12969 0.40102 15 6 H 1S 0.00063 0.00007 -0.00137 0.05775 0.15776 16 7 H 1S -0.00341 -0.00066 0.00157 -0.19578 0.00636 17 8 C 1S 0.00495 -0.00322 -0.00632 0.06152 0.15789 18 1PX -0.57560 0.56954 -0.40393 -0.01102 0.00245 19 1PY -0.04833 0.05219 -0.04343 0.19587 0.13720 20 1PZ 0.03562 -0.04045 0.01185 0.12969 0.40102 21 9 H 1S 0.00063 -0.00007 -0.00137 -0.05775 0.15776 22 10 H 1S -0.00341 0.00066 0.00157 0.19578 0.00636 16 17 18 19 20 V V V V V Eigenvalues -- 0.20464 0.21228 0.22217 0.22442 0.23522 1 1 C 1S 0.45000 0.26005 -0.23874 -0.09959 0.08247 2 1PX -0.01386 0.01499 -0.01558 -0.01597 -0.02466 3 1PY 0.04544 -0.17526 0.02234 0.04975 0.22637 4 1PZ -0.26814 -0.03107 -0.34322 -0.12718 -0.05106 5 2 H 1S -0.11888 -0.25457 0.45668 0.18184 0.08033 6 3 C 1S -0.45000 0.26005 0.23874 -0.09959 -0.08247 7 1PX -0.01386 -0.01499 -0.01558 0.01597 -0.02466 8 1PY 0.04544 0.17526 0.02234 -0.04975 0.22637 9 1PZ 0.26814 -0.03107 0.34322 -0.12718 0.05106 10 4 H 1S 0.11888 -0.25457 -0.45668 0.18184 -0.08033 11 5 C 1S 0.22296 -0.23226 -0.05854 -0.36455 -0.23769 12 1PX -0.01108 -0.03496 -0.02123 0.00518 0.03628 13 1PY -0.12320 0.34369 0.08475 -0.15968 -0.37104 14 1PZ 0.36010 0.05480 0.17660 0.18212 -0.02135 15 6 H 1S 0.09444 0.36532 0.26896 0.28276 -0.00088 16 7 H 1S -0.07492 -0.16095 -0.03631 0.40813 0.48616 17 8 C 1S -0.22296 -0.23226 0.05854 -0.36455 0.23769 18 1PX -0.01108 0.03496 -0.02123 -0.00518 0.03628 19 1PY -0.12320 -0.34369 0.08475 0.15968 -0.37104 20 1PZ -0.36010 0.05480 -0.17660 0.18212 0.02135 21 9 H 1S -0.09444 0.36532 -0.26896 0.28276 0.00088 22 10 H 1S 0.07492 -0.16095 0.03631 0.40813 -0.48616 21 22 V V Eigenvalues -- 0.23606 0.24844 1 1 C 1S -0.24574 0.03548 2 1PX -0.03025 0.01760 3 1PY 0.21350 -0.07799 4 1PZ -0.13772 0.24745 5 2 H 1S 0.34944 -0.21195 6 3 C 1S -0.24574 -0.03548 7 1PX 0.03025 0.01760 8 1PY -0.21350 -0.07799 9 1PZ -0.13772 -0.24745 10 4 H 1S 0.34944 0.21195 11 5 C 1S 0.11590 -0.30529 12 1PX -0.03678 -0.02691 13 1PY 0.25069 0.14855 14 1PZ 0.22320 0.21037 15 6 H 1S 0.17656 0.47039 16 7 H 1S -0.30563 0.06841 17 8 C 1S 0.11590 0.30529 18 1PX 0.03678 -0.02691 19 1PY -0.25069 0.14855 20 1PZ 0.22320 -0.21037 21 9 H 1S 0.17656 -0.47039 22 10 H 1S -0.30563 -0.06841 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10482 2 1PX 0.00578 0.98825 3 1PY -0.02946 -0.00204 0.99400 4 1PZ 0.05846 0.00648 -0.03700 1.04024 5 2 H 1S 0.57489 0.07430 -0.39077 0.69116 0.85998 6 3 C 1S 0.28583 -0.04753 0.48832 -0.00953 -0.01921 7 1PX 0.04753 0.31902 0.09276 -0.00516 0.00198 8 1PY -0.48832 0.09276 -0.64074 0.00006 0.02235 9 1PZ -0.00953 0.00516 -0.00006 0.09891 0.00299 10 4 H 1S -0.01921 -0.00198 -0.02235 0.00299 -0.01154 11 5 C 1S -0.00421 -0.00014 -0.00963 0.00988 0.04187 12 1PX -0.00325 0.00370 0.00018 -0.00713 -0.01223 13 1PY 0.01621 -0.00284 0.02259 0.00663 -0.03456 14 1PZ 0.00555 0.00707 -0.01586 0.00676 0.05367 15 6 H 1S -0.01806 0.00158 -0.02157 0.00062 0.00796 16 7 H 1S 0.04653 -0.00563 0.06271 -0.00463 -0.01225 17 8 C 1S 0.29035 0.00076 -0.24046 -0.42754 -0.01052 18 1PX -0.00141 0.93421 0.07959 -0.04846 -0.00240 19 1PY 0.25708 0.08135 -0.08078 -0.33070 -0.00533 20 1PZ 0.42181 -0.04617 -0.33302 -0.45893 -0.02530 21 9 H 1S -0.00001 0.00051 0.00879 0.01963 0.07593 22 10 H 1S -0.01390 0.00000 0.00141 0.01339 -0.01476 6 7 8 9 10 6 3 C 1S 1.10482 7 1PX -0.00578 0.98825 8 1PY 0.02946 -0.00204 0.99400 9 1PZ 0.05846 -0.00648 0.03700 1.04024 10 4 H 1S 0.57489 -0.07430 0.39077 0.69116 0.85998 11 5 C 1S 0.29035 -0.00076 0.24046 -0.42754 -0.01052 12 1PX 0.00141 0.93421 0.07959 0.04846 0.00240 13 1PY -0.25708 0.08135 -0.08078 0.33070 0.00533 14 1PZ 0.42181 0.04617 0.33302 -0.45893 -0.02530 15 6 H 1S -0.00001 -0.00051 -0.00879 0.01963 0.07593 16 7 H 1S -0.01390 0.00000 -0.00141 0.01339 -0.01476 17 8 C 1S -0.00421 0.00014 0.00963 0.00988 0.04187 18 1PX 0.00325 0.00370 0.00018 0.00713 0.01223 19 1PY -0.01621 -0.00284 0.02259 -0.00663 0.03456 20 1PZ 0.00555 -0.00707 0.01586 0.00676 0.05367 21 9 H 1S -0.01806 -0.00158 0.02157 0.00062 0.00796 22 10 H 1S 0.04653 0.00563 -0.06271 -0.00463 -0.01225 11 12 13 14 15 11 5 C 1S 1.13626 12 1PX 0.00019 1.01425 13 1PY 0.03194 -0.01097 1.09927 14 1PZ -0.05780 -0.00981 0.04463 1.05804 15 6 H 1S 0.56837 0.07758 -0.39129 -0.69434 0.84934 16 7 H 1S 0.56961 -0.07756 0.80072 0.00831 -0.01449 17 8 C 1S -0.03722 0.00370 0.02605 0.01784 0.00183 18 1PX -0.00370 -0.32267 -0.02771 -0.03134 0.00261 19 1PY -0.02605 -0.02771 0.00799 0.00944 0.02057 20 1PZ 0.01784 0.03134 -0.00944 -0.04586 -0.00237 21 9 H 1S 0.00183 -0.00261 -0.02057 -0.00237 0.07275 22 10 H 1S 0.01370 -0.00084 -0.00907 -0.00775 -0.00008 16 17 18 19 20 16 7 H 1S 0.85556 17 8 C 1S 0.01370 1.13626 18 1PX 0.00084 -0.00019 1.01425 19 1PY 0.00907 -0.03194 -0.01097 1.09927 20 1PZ -0.00775 -0.05780 0.00981 -0.04463 1.05804 21 9 H 1S -0.00008 0.56837 -0.07758 0.39129 -0.69434 22 10 H 1S 0.00072 0.56961 0.07756 -0.80072 0.00831 21 22 21 9 H 1S 0.84934 22 10 H 1S -0.01449 0.85556 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10482 2 1PX 0.00000 0.98825 3 1PY 0.00000 0.00000 0.99400 4 1PZ 0.00000 0.00000 0.00000 1.04024 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85998 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10482 7 1PX 0.00000 0.98825 8 1PY 0.00000 0.00000 0.99400 9 1PZ 0.00000 0.00000 0.00000 1.04024 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85998 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.13626 12 1PX 0.00000 1.01425 13 1PY 0.00000 0.00000 1.09927 14 1PZ 0.00000 0.00000 0.00000 1.05804 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84934 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85556 17 8 C 1S 0.00000 1.13626 18 1PX 0.00000 0.00000 1.01425 19 1PY 0.00000 0.00000 0.00000 1.09927 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05804 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 0.84934 22 10 H 1S 0.00000 0.85556 Gross orbital populations: 1 1 1 C 1S 1.10482 2 1PX 0.98825 3 1PY 0.99400 4 1PZ 1.04024 5 2 H 1S 0.85998 6 3 C 1S 1.10482 7 1PX 0.98825 8 1PY 0.99400 9 1PZ 1.04024 10 4 H 1S 0.85998 11 5 C 1S 1.13626 12 1PX 1.01425 13 1PY 1.09927 14 1PZ 1.05804 15 6 H 1S 0.84934 16 7 H 1S 0.85556 17 8 C 1S 1.13626 18 1PX 1.01425 19 1PY 1.09927 20 1PZ 1.05804 21 9 H 1S 0.84934 22 10 H 1S 0.85556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127308 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859984 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127308 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859984 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307813 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849338 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.855557 0.000000 0.000000 0.000000 8 C 0.000000 4.307813 0.000000 0.000000 9 H 0.000000 0.000000 0.849338 0.000000 10 H 0.000000 0.000000 0.000000 0.855557 Mulliken charges: 1 1 C -0.127308 2 H 0.140016 3 C -0.127308 4 H 0.140016 5 C -0.307813 6 H 0.150662 7 H 0.144443 8 C -0.307813 9 H 0.150662 10 H 0.144443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012708 3 C 0.012708 5 C -0.012708 8 C -0.012708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0520 Tot= 0.0520 N-N= 7.124220889198D+01 E-N=-1.155894898946D+02 KE=-1.311493598561D+01 Symmetry A KE=-7.354721778668D+00 Symmetry B KE=-5.760214206942D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.043896 -1.024206 2 O -0.913114 -0.896379 3 O -0.822125 -0.809571 4 O -0.673010 -0.666726 5 O -0.629935 -0.593547 6 O -0.550808 -0.490048 7 O -0.508437 -0.480055 8 O -0.461966 -0.435216 9 O -0.456814 -0.435774 10 O -0.433334 -0.401172 11 O -0.334102 -0.324773 12 V -0.004027 -0.255747 13 V 0.067777 -0.208228 14 V 0.174986 -0.137116 15 V 0.181457 -0.155474 16 V 0.204638 -0.166268 17 V 0.212279 -0.207549 18 V 0.222168 -0.204388 19 V 0.224418 -0.219963 20 V 0.235222 -0.182101 21 V 0.236056 -0.186290 22 V 0.248436 -0.191107 Total kinetic energy from orbitals=-1.311493598561D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038500759 -0.059353018 -0.062451343 2 1 -0.002087089 -0.004118416 0.008488575 3 6 0.038500759 0.059353018 -0.062451343 4 1 0.002087089 0.004118416 0.008488575 5 6 -0.014684817 -0.018883135 0.064692674 6 1 0.002541816 0.003277386 -0.006015786 7 1 0.001148139 0.001527438 -0.004714120 8 6 0.014684817 0.018883135 0.064692674 9 1 -0.002541816 -0.003277386 -0.006015786 10 1 -0.001148139 -0.001527438 -0.004714120 ------------------------------------------------------------------- Cartesian Forces: Max 0.064692674 RMS 0.030370224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057570233 RMS 0.018726147 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.45389 RFO step: Lambda=-2.80133965D-02 EMin= 2.07023638D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15413447 RMS(Int)= 0.00579555 Iteration 2 RMS(Cart)= 0.00807440 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 ClnCor: largest displacement from symmetrization is 6.55D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00966 0.00000 0.02412 0.02412 2.04613 R2 2.64826 0.05757 0.00000 0.11946 0.11946 2.76773 R3 2.64826 -0.05558 0.00000 -0.11533 -0.11533 2.53293 R4 2.02201 0.00966 0.00000 0.02412 0.02412 2.04613 R5 2.64826 -0.05558 0.00000 -0.11533 -0.11533 2.53293 R6 2.02201 0.00323 0.00000 0.00806 0.00806 2.03007 R7 2.02201 0.00187 0.00000 0.00467 0.00467 2.02667 R8 2.02201 0.00323 0.00000 0.00806 0.00806 2.03007 R9 2.02201 0.00187 0.00000 0.00467 0.00467 2.02667 A1 2.09241 -0.01206 0.00000 -0.04892 -0.04893 2.04349 A2 2.09241 -0.01159 0.00000 -0.04642 -0.04643 2.04599 A3 2.09836 0.02365 0.00000 0.09534 0.09533 2.19369 A4 2.09241 -0.01206 0.00000 -0.04892 -0.04893 2.04349 A5 2.09836 0.02365 0.00000 0.09534 0.09533 2.19369 A6 2.09241 -0.01159 0.00000 -0.04642 -0.04643 2.04599 A7 2.09836 0.00564 0.00000 0.03001 0.03001 2.12837 A8 2.09241 0.00196 0.00000 0.01043 0.01043 2.10285 A9 2.09241 -0.00760 0.00000 -0.04045 -0.04045 2.05197 A10 2.09836 0.00564 0.00000 0.03001 0.03001 2.12837 A11 2.09241 0.00196 0.00000 0.01043 0.01043 2.10285 A12 2.09241 -0.00760 0.00000 -0.04045 -0.04045 2.05197 D1 -0.11188 0.00009 0.00000 0.00182 0.00182 -0.11006 D2 3.02972 -0.00029 0.00000 -0.00593 -0.00593 3.02379 D3 3.02972 -0.00029 0.00000 -0.00593 -0.00593 3.02379 D4 -0.11188 -0.00067 0.00000 -0.01368 -0.01367 -0.12555 D5 3.14159 -0.00039 0.00000 -0.00806 -0.00806 3.13353 D6 0.00000 -0.00021 0.00000 -0.00441 -0.00441 -0.00441 D7 0.00000 -0.00002 0.00000 -0.00031 -0.00031 -0.00031 D8 3.14159 0.00016 0.00000 0.00334 0.00335 -3.13825 D9 0.00000 -0.00002 0.00000 -0.00031 -0.00031 -0.00031 D10 -3.14159 0.00016 0.00000 0.00334 0.00335 -3.13825 D11 3.14159 -0.00039 0.00000 -0.00806 -0.00806 3.13353 D12 0.00000 -0.00021 0.00000 -0.00441 -0.00441 -0.00441 Item Value Threshold Converged? Maximum Force 0.057570 0.000450 NO RMS Force 0.018726 0.000300 NO Maximum Displacement 0.357197 0.001800 NO RMS Displacement 0.149744 0.001200 NO Predicted change in Energy=-1.506055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.231455 -1.063355 -0.086518 2 1 0 -7.432609 -1.516526 0.876059 3 6 0 -6.497494 0.204085 -0.086518 4 1 0 -6.296341 0.657256 0.876059 5 6 0 -6.046535 0.846543 -1.173017 6 1 0 -6.197198 0.461444 -2.164504 7 1 0 -5.513920 1.772311 -1.075727 8 6 0 -7.682414 -1.705813 -1.173017 9 1 0 -7.531751 -1.320714 -2.164504 10 1 0 -8.215029 -2.631581 -1.075727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082766 0.000000 3 C 1.464617 2.182086 0.000000 4 H 2.182086 2.452842 1.082766 0.000000 5 C 2.496442 3.421112 1.340371 2.072907 0.000000 6 H 2.777179 3.831922 2.115286 3.048474 1.074266 7 H 3.459691 4.278702 2.098877 2.380126 1.072470 8 C 1.340371 2.072907 2.496442 3.421112 3.031604 9 H 2.115286 3.048474 2.777179 3.831922 2.808187 10 H 2.098877 2.380126 3.459691 4.278702 4.099900 6 7 8 9 10 6 H 0.000000 7 H 1.835941 0.000000 8 C 2.808187 4.099900 0.000000 9 H 2.226458 3.850180 1.074266 0.000000 10 H 3.850180 5.166262 1.072470 1.835941 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063715 -0.729532 0.574907 2 1 0 0.159429 -1.216015 1.537485 3 6 0 -0.063715 0.729532 0.574907 4 1 0 -0.159429 1.216015 1.537485 5 6 0 -0.063715 1.514462 -0.511591 6 1 0 0.034216 1.112703 -1.503078 7 1 0 -0.159648 2.578193 -0.414301 8 6 0 0.063715 -1.514462 -0.511591 9 1 0 -0.034216 -1.112703 -1.503078 10 1 0 0.159648 -2.578193 -0.414301 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1225070 5.8093807 4.5610484 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7855872443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002854 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=7.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.485786635196E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001705828 -0.001377197 -0.005934113 2 1 0.001863504 0.001810327 0.008753220 3 6 0.001705828 0.001377197 -0.005934113 4 1 -0.001863504 -0.001810327 0.008753220 5 6 -0.005066489 -0.008106951 0.006632476 6 1 0.001807773 0.002637572 -0.004579886 7 1 0.002461900 0.003713878 -0.004871697 8 6 0.005066489 0.008106951 0.006632476 9 1 -0.001807773 -0.002637572 -0.004579886 10 1 -0.002461900 -0.003713878 -0.004871697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008753220 RMS 0.004715635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007331270 RMS 0.003726689 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.51D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2284D-01 Trust test= 9.21D-01 RLast= 2.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02072 0.14499 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.22000 0.23859 Eigenvalues --- 0.35701 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.45374 0.45389 0.51326 RFO step: Lambda=-2.30758929D-03 EMin= 2.07015689D-02 Quartic linear search produced a step of 0.00474. Iteration 1 RMS(Cart)= 0.02473693 RMS(Int)= 0.00045624 Iteration 2 RMS(Cart)= 0.00046689 RMS(Int)= 0.00002610 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002610 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04613 0.00668 0.00011 0.01971 0.01982 2.06595 R2 2.76773 -0.00237 0.00057 0.00375 0.00432 2.77204 R3 2.53293 0.00118 -0.00055 -0.00607 -0.00662 2.52631 R4 2.04613 0.00668 0.00011 0.01971 0.01982 2.06595 R5 2.53293 0.00118 -0.00055 -0.00607 -0.00662 2.52631 R6 2.03007 0.00303 0.00004 0.00872 0.00876 2.03883 R7 2.02667 0.00399 0.00002 0.01104 0.01106 2.03773 R8 2.03007 0.00303 0.00004 0.00872 0.00876 2.03883 R9 2.02667 0.00399 0.00002 0.01104 0.01106 2.03773 A1 2.04349 -0.00540 -0.00023 -0.03867 -0.03891 2.00458 A2 2.04599 0.00733 -0.00022 0.04029 0.04007 2.08605 A3 2.19369 -0.00193 0.00045 -0.00159 -0.00114 2.19255 A4 2.04349 -0.00540 -0.00023 -0.03867 -0.03891 2.00458 A5 2.19369 -0.00193 0.00045 -0.00159 -0.00114 2.19255 A6 2.04599 0.00733 -0.00022 0.04029 0.04007 2.08605 A7 2.12837 0.00280 0.00014 0.01954 0.01968 2.14804 A8 2.10285 0.00393 0.00005 0.02512 0.02516 2.12801 A9 2.05197 -0.00673 -0.00019 -0.04464 -0.04483 2.00713 A10 2.12837 0.00280 0.00014 0.01954 0.01968 2.14804 A11 2.10285 0.00393 0.00005 0.02512 0.02516 2.12801 A12 2.05197 -0.00673 -0.00019 -0.04464 -0.04483 2.00713 D1 -0.11006 -0.00020 0.00001 -0.00782 -0.00774 -0.11780 D2 3.02379 -0.00008 -0.00003 -0.00393 -0.00395 3.01984 D3 3.02379 -0.00008 -0.00003 -0.00393 -0.00395 3.01984 D4 -0.12555 0.00004 -0.00006 -0.00003 -0.00017 -0.12572 D5 3.13353 0.00008 -0.00004 0.00366 0.00366 3.13718 D6 -0.00441 -0.00001 -0.00002 -0.00018 -0.00017 -0.00458 D7 -0.00031 0.00001 0.00000 0.00007 0.00003 -0.00028 D8 -3.13825 -0.00008 0.00002 -0.00377 -0.00379 3.14114 D9 -0.00031 0.00001 0.00000 0.00007 0.00003 -0.00028 D10 -3.13825 -0.00008 0.00002 -0.00377 -0.00379 3.14114 D11 3.13353 0.00008 -0.00004 0.00366 0.00366 3.13718 D12 -0.00441 -0.00001 -0.00002 -0.00018 -0.00017 -0.00458 Item Value Threshold Converged? Maximum Force 0.007331 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.054629 0.001800 NO RMS Displacement 0.024829 0.001200 NO Predicted change in Energy=-1.169239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.232768 -1.063914 -0.085313 2 1 0 -7.413003 -1.490607 0.904968 3 6 0 -6.496181 0.204644 -0.085313 4 1 0 -6.315946 0.631337 0.904968 5 6 0 -6.046148 0.843752 -1.169853 6 1 0 -6.188142 0.472961 -2.173037 7 1 0 -5.509942 1.776729 -1.100471 8 6 0 -7.682801 -1.703022 -1.169853 9 1 0 -7.540808 -1.332231 -2.173037 10 1 0 -8.219008 -2.635999 -1.100471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093256 0.000000 3 C 1.466901 2.166817 0.000000 4 H 2.166817 2.388761 1.093256 0.000000 5 C 2.494691 3.409165 1.336868 2.103043 0.000000 6 H 2.794964 3.850974 2.127316 3.084726 1.078901 7 H 3.473893 4.280060 2.115341 2.446089 1.078321 8 C 1.336868 2.103043 2.494691 3.409165 3.027325 9 H 2.127316 3.084726 2.794964 3.850974 2.824056 10 H 2.115341 2.446089 3.473893 4.280060 4.103023 6 7 8 9 10 6 H 0.000000 7 H 1.819385 0.000000 8 C 2.824056 4.103023 0.000000 9 H 2.255754 3.865288 1.078901 0.000000 10 H 3.865288 5.177954 1.078321 1.819385 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064053 -0.730649 0.574656 2 1 0 0.162352 -1.183295 1.564937 3 6 0 -0.064053 0.730649 0.574656 4 1 0 -0.162352 1.183295 1.564937 5 6 0 -0.064053 1.512306 -0.509884 6 1 0 0.033329 1.127384 -1.513068 7 1 0 -0.162787 2.583854 -0.440502 8 6 0 0.064053 -1.512306 -0.509884 9 1 0 -0.033329 -1.127384 -1.513068 10 1 0 0.162787 -2.583854 -0.440502 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9211239 5.8190536 4.5576909 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7001799032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000424 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.86D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470811878731E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452596 -0.000825481 -0.000773673 2 1 0.000622355 0.000705085 0.001494255 3 6 0.000452596 0.000825481 -0.000773673 4 1 -0.000622355 -0.000705085 0.001494255 5 6 -0.001933163 -0.002767987 0.002775004 6 1 0.000870509 0.001209454 -0.001347935 7 1 0.000783144 0.000892253 -0.002147652 8 6 0.001933163 0.002767987 0.002775004 9 1 -0.000870509 -0.001209454 -0.001347935 10 1 -0.000783144 -0.000892253 -0.002147652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775004 RMS 0.001500243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787080 RMS 0.001138021 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-03 DEPred=-1.17D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.5164D-01 Trust test= 1.28D+00 RLast= 1.17D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02066 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02071 0.02076 0.10331 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16521 0.22000 0.23557 Eigenvalues --- 0.36022 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37322 0.45367 0.45389 0.50981 RFO step: Lambda=-6.26433218D-05 EMin= 2.06581110D-02 Quartic linear search produced a step of 0.43199. Iteration 1 RMS(Cart)= 0.01312854 RMS(Int)= 0.00012111 Iteration 2 RMS(Cart)= 0.00012207 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 ClnCor: largest displacement from symmetrization is 4.29D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06595 0.00098 0.00856 -0.00347 0.00510 2.07105 R2 2.77204 -0.00070 0.00186 0.00039 0.00225 2.77429 R3 2.52631 0.00017 -0.00286 -0.00095 -0.00381 2.52250 R4 2.06595 0.00098 0.00856 -0.00347 0.00510 2.07105 R5 2.52631 0.00017 -0.00286 -0.00095 -0.00381 2.52250 R6 2.03883 0.00072 0.00378 -0.00051 0.00328 2.04210 R7 2.03773 0.00102 0.00478 -0.00042 0.00436 2.04209 R8 2.03883 0.00072 0.00378 -0.00051 0.00328 2.04210 R9 2.03773 0.00102 0.00478 -0.00042 0.00436 2.04209 A1 2.00458 -0.00094 -0.01681 0.00438 -0.01243 1.99215 A2 2.08605 0.00210 0.01731 -0.00081 0.01650 2.10255 A3 2.19255 -0.00116 -0.00049 -0.00358 -0.00408 2.18847 A4 2.00458 -0.00094 -0.01681 0.00438 -0.01243 1.99215 A5 2.19255 -0.00116 -0.00049 -0.00358 -0.00408 2.18847 A6 2.08605 0.00210 0.01731 -0.00081 0.01650 2.10255 A7 2.14804 0.00103 0.00850 0.00226 0.01075 2.15879 A8 2.12801 0.00175 0.01087 0.00573 0.01658 2.14459 A9 2.00713 -0.00279 -0.01937 -0.00799 -0.02737 1.97976 A10 2.14804 0.00103 0.00850 0.00226 0.01075 2.15879 A11 2.12801 0.00175 0.01087 0.00573 0.01658 2.14459 A12 2.00713 -0.00279 -0.01937 -0.00799 -0.02737 1.97976 D1 -0.11780 -0.00008 -0.00334 -0.00167 -0.00499 -0.12279 D2 3.01984 -0.00010 -0.00171 -0.00510 -0.00680 3.01303 D3 3.01984 -0.00010 -0.00171 -0.00510 -0.00680 3.01303 D4 -0.12572 -0.00011 -0.00007 -0.00852 -0.00861 -0.13433 D5 3.13718 -0.00007 0.00158 -0.00632 -0.00473 3.13245 D6 -0.00458 0.00007 -0.00007 0.00463 0.00457 -0.00001 D7 -0.00028 -0.00004 0.00001 -0.00276 -0.00275 -0.00303 D8 3.14114 0.00009 -0.00164 0.00819 0.00655 -3.13550 D9 -0.00028 -0.00004 0.00001 -0.00276 -0.00275 -0.00303 D10 3.14114 0.00009 -0.00164 0.00819 0.00655 -3.13550 D11 3.13718 -0.00007 0.00158 -0.00632 -0.00473 3.13245 D12 -0.00458 0.00007 -0.00007 0.00463 0.00457 -0.00001 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.035341 0.001800 NO RMS Displacement 0.013138 0.001200 NO Predicted change in Energy=-1.788808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.230602 -1.065855 -0.081076 2 1 0 -7.400988 -1.484963 0.917137 3 6 0 -6.498348 0.206585 -0.081076 4 1 0 -6.327961 0.625693 0.917137 5 6 0 -6.049458 0.840198 -1.166828 6 1 0 -6.180839 0.470623 -2.173767 7 1 0 -5.508960 1.774730 -1.119173 8 6 0 -7.679492 -1.699468 -1.166828 9 1 0 -7.548111 -1.329893 -2.173767 10 1 0 -8.219989 -2.634000 -1.119173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095953 0.000000 3 C 1.468093 2.161602 0.000000 4 H 2.161602 2.367754 1.095953 0.000000 5 C 2.491384 3.402341 1.334851 2.113407 0.000000 6 H 2.800379 3.855745 2.133046 3.098287 1.080635 7 H 3.480031 4.283915 2.124997 2.477420 1.080628 8 C 1.334851 2.113407 2.491384 3.402341 3.017767 9 H 2.133046 3.098287 2.800379 3.855745 2.822974 10 H 2.124997 2.477420 3.480031 4.283915 4.096770 6 7 8 9 10 6 H 0.000000 7 H 1.806733 0.000000 8 C 2.822974 4.096770 0.000000 9 H 2.260816 3.861215 1.080635 0.000000 10 H 3.861215 5.175575 1.080628 1.806733 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069040 -0.730793 0.576473 2 1 0 0.172289 -1.171273 1.574686 3 6 0 -0.069040 0.730793 0.576473 4 1 0 -0.172289 1.171273 1.574686 5 6 0 -0.069040 1.507303 -0.509280 6 1 0 0.037403 1.129789 -1.516219 7 1 0 -0.168247 2.582312 -0.461625 8 6 0 0.069040 -1.507303 -0.509280 9 1 0 -0.037403 -1.129789 -1.516219 10 1 0 0.168247 -2.582312 -0.461625 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7813320 5.8444186 4.5672298 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6911717138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001758 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=6.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468931187178E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045624 -0.000005545 0.001100067 2 1 0.000147766 -0.000036329 -0.000631606 3 6 -0.000045624 0.000005545 0.001100067 4 1 -0.000147766 0.000036329 -0.000631606 5 6 0.000514699 -0.000198217 0.000044633 6 1 0.000007522 0.000312033 -0.000138068 7 1 -0.000187970 -0.000009043 -0.000375027 8 6 -0.000514699 0.000198217 0.000044633 9 1 -0.000007522 -0.000312033 -0.000138068 10 1 0.000187970 0.000009043 -0.000375027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100067 RMS 0.000385840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584358 RMS 0.000289392 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.88D-04 DEPred=-1.79D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 8.4853D-01 1.8225D-01 Trust test= 1.05D+00 RLast= 6.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02020 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02072 0.02128 0.09472 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.17064 0.22000 0.23074 Eigenvalues --- 0.36725 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37653 0.45389 0.45640 0.50608 RFO step: Lambda=-2.23600496D-05 EMin= 2.01968687D-02 Quartic linear search produced a step of 0.04553. Iteration 1 RMS(Cart)= 0.00381050 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00002492 RMS(Int)= 0.00001095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001095 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07105 -0.00058 0.00023 -0.00142 -0.00119 2.06986 R2 2.77429 0.00020 0.00010 0.00069 0.00079 2.77509 R3 2.52250 0.00054 -0.00017 0.00097 0.00080 2.52330 R4 2.07105 -0.00058 0.00023 -0.00142 -0.00119 2.06986 R5 2.52250 0.00054 -0.00017 0.00097 0.00080 2.52330 R6 2.04210 0.00002 0.00015 0.00015 0.00029 2.04240 R7 2.04209 -0.00012 0.00020 -0.00023 -0.00003 2.04206 R8 2.04210 0.00002 0.00015 0.00015 0.00029 2.04240 R9 2.04209 -0.00012 0.00020 -0.00023 -0.00003 2.04206 A1 1.99215 0.00040 -0.00057 0.00183 0.00126 1.99341 A2 2.10255 -0.00005 0.00075 -0.00039 0.00036 2.10292 A3 2.18847 -0.00034 -0.00019 -0.00143 -0.00162 2.18686 A4 1.99215 0.00040 -0.00057 0.00183 0.00126 1.99341 A5 2.18847 -0.00034 -0.00019 -0.00143 -0.00162 2.18686 A6 2.10255 -0.00005 0.00075 -0.00039 0.00036 2.10292 A7 2.15879 0.00017 0.00049 0.00136 0.00182 2.16062 A8 2.14459 0.00028 0.00076 0.00213 0.00286 2.14745 A9 1.97976 -0.00045 -0.00125 -0.00339 -0.00466 1.97511 A10 2.15879 0.00017 0.00049 0.00136 0.00182 2.16062 A11 2.14459 0.00028 0.00076 0.00213 0.00286 2.14745 A12 1.97976 -0.00045 -0.00125 -0.00339 -0.00466 1.97511 D1 -0.12279 -0.00018 -0.00023 -0.00913 -0.00936 -0.13215 D2 3.01303 -0.00012 -0.00031 -0.00611 -0.00642 3.00661 D3 3.01303 -0.00012 -0.00031 -0.00611 -0.00642 3.00661 D4 -0.13433 -0.00006 -0.00039 -0.00310 -0.00349 -0.13782 D5 3.13245 0.00017 -0.00022 0.00828 0.00807 3.14052 D6 -0.00001 -0.00012 0.00021 -0.00620 -0.00600 -0.00601 D7 -0.00303 0.00010 -0.00013 0.00509 0.00496 0.00193 D8 -3.13550 -0.00019 0.00030 -0.00940 -0.00910 3.13859 D9 -0.00303 0.00010 -0.00013 0.00509 0.00496 0.00193 D10 -3.13550 -0.00019 0.00030 -0.00940 -0.00910 3.13859 D11 3.13245 0.00017 -0.00022 0.00828 0.00807 3.14052 D12 -0.00001 -0.00012 0.00021 -0.00620 -0.00600 -0.00601 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.008535 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-1.154078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.231657 -1.065489 -0.078755 2 1 0 -7.399194 -1.487510 0.918022 3 6 0 -6.497292 0.206219 -0.078755 4 1 0 -6.329756 0.628240 0.918022 5 6 0 -6.046477 0.836846 -1.165969 6 1 0 -6.180651 0.468935 -2.173316 7 1 0 -5.511402 1.774733 -1.123689 8 6 0 -7.682473 -1.696116 -1.165969 9 1 0 -7.548299 -1.328205 -2.173316 10 1 0 -8.217548 -2.634003 -1.123689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095324 0.000000 3 C 1.468514 2.162339 0.000000 4 H 2.162339 2.370673 1.095324 0.000000 5 C 2.491097 3.402277 1.335275 2.113476 0.000000 6 H 2.801117 3.856021 2.134588 3.099029 1.080791 7 H 3.481096 4.286557 2.126994 2.480471 1.080613 8 C 1.335275 2.113476 2.491097 3.402277 3.015357 9 H 2.134588 3.099029 2.801117 3.856021 2.820933 10 H 2.126994 2.480471 3.481096 4.286557 4.094158 6 7 8 9 10 6 H 0.000000 7 H 1.804084 0.000000 8 C 2.820933 4.094158 0.000000 9 H 2.258357 3.857317 1.080791 0.000000 10 H 3.857317 5.173024 1.080613 1.804084 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071076 -0.730809 0.577733 2 1 0 0.180211 -1.171558 1.574511 3 6 0 -0.071076 0.730809 0.577733 4 1 0 -0.180211 1.171558 1.574511 5 6 0 -0.071076 1.506002 -0.509480 6 1 0 0.033731 1.128674 -1.516828 7 1 0 -0.181219 2.580156 -0.467201 8 6 0 0.071076 -1.506002 -0.509480 9 1 0 -0.033731 -1.128674 -1.516828 10 1 0 0.181219 -2.580156 -0.467201 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7330844 5.8506264 4.5690195 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6890153214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001430 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=3.73D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468850744425E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170987 -0.000154814 0.000226990 2 1 -0.000001169 -0.000006866 -0.000407149 3 6 -0.000170987 0.000154814 0.000226990 4 1 0.000001169 0.000006866 -0.000407149 5 6 -0.000395910 0.000186552 0.000128328 6 1 0.000194246 -0.000078076 0.000055245 7 1 0.000125444 -0.000234693 -0.000003414 8 6 0.000395910 -0.000186552 0.000128328 9 1 -0.000194246 0.000078076 0.000055245 10 1 -0.000125444 0.000234693 -0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407149 RMS 0.000199377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367694 RMS 0.000172948 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.04D-06 DEPred=-1.15D-05 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 8.4853D-01 7.8187D-02 Trust test= 6.97D-01 RLast= 2.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01515 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02071 0.04169 0.09120 0.15656 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.22000 0.22518 Eigenvalues --- 0.35334 0.36935 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.45389 0.46608 0.52943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.91660691D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76914 0.23086 Iteration 1 RMS(Cart)= 0.00521760 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06986 -0.00037 0.00027 -0.00140 -0.00112 2.06874 R2 2.77509 -0.00009 -0.00018 0.00027 0.00009 2.77518 R3 2.52330 -0.00023 -0.00018 0.00020 0.00001 2.52332 R4 2.06986 -0.00037 0.00027 -0.00140 -0.00112 2.06874 R5 2.52330 -0.00023 -0.00018 0.00020 0.00001 2.52332 R6 2.04240 -0.00005 -0.00007 0.00015 0.00008 2.04248 R7 2.04206 -0.00014 0.00001 -0.00023 -0.00022 2.04184 R8 2.04240 -0.00005 -0.00007 0.00015 0.00008 2.04248 R9 2.04206 -0.00014 0.00001 -0.00023 -0.00022 2.04184 A1 1.99341 0.00025 -0.00029 0.00167 0.00138 1.99479 A2 2.10292 -0.00011 -0.00008 -0.00001 -0.00010 2.10282 A3 2.18686 -0.00015 0.00037 -0.00166 -0.00129 2.18557 A4 1.99341 0.00025 -0.00029 0.00167 0.00138 1.99479 A5 2.18686 -0.00015 0.00037 -0.00166 -0.00129 2.18557 A6 2.10292 -0.00011 -0.00008 -0.00001 -0.00010 2.10282 A7 2.16062 0.00001 -0.00042 0.00134 0.00092 2.16153 A8 2.14745 0.00001 -0.00066 0.00207 0.00141 2.14886 A9 1.97511 -0.00002 0.00108 -0.00339 -0.00232 1.97279 A10 2.16062 0.00001 -0.00042 0.00134 0.00092 2.16153 A11 2.14745 0.00001 -0.00066 0.00207 0.00141 2.14886 A12 1.97511 -0.00002 0.00108 -0.00339 -0.00232 1.97279 D1 -0.13215 -0.00003 0.00216 -0.00710 -0.00494 -0.13709 D2 3.00661 -0.00011 0.00148 -0.00843 -0.00695 2.99966 D3 3.00661 -0.00011 0.00148 -0.00843 -0.00695 2.99966 D4 -0.13782 -0.00020 0.00081 -0.00976 -0.00895 -0.14677 D5 3.14052 -0.00023 -0.00186 -0.00304 -0.00490 3.13562 D6 -0.00601 0.00015 0.00138 0.00147 0.00285 -0.00315 D7 0.00193 -0.00013 -0.00115 -0.00163 -0.00278 -0.00085 D8 3.13859 0.00024 0.00210 0.00287 0.00497 -3.13963 D9 0.00193 -0.00013 -0.00115 -0.00163 -0.00278 -0.00085 D10 3.13859 0.00024 0.00210 0.00287 0.00497 -3.13963 D11 3.14052 -0.00023 -0.00186 -0.00304 -0.00490 3.13562 D12 -0.00601 0.00015 0.00138 0.00147 0.00285 -0.00315 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.011911 0.001800 NO RMS Displacement 0.005216 0.001200 NO Predicted change in Energy=-5.892570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.229424 -1.066800 -0.077701 2 1 0 -7.393966 -1.491575 0.917752 3 6 0 -6.499526 0.207530 -0.077701 4 1 0 -6.334984 0.632305 0.917752 5 6 0 -6.047345 0.836075 -1.165563 6 1 0 -6.174348 0.463882 -2.172312 7 1 0 -5.511667 1.773594 -1.125882 8 6 0 -7.681604 -1.695345 -1.165563 9 1 0 -7.554602 -1.323152 -2.172312 10 1 0 -8.217283 -2.632864 -1.125882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094731 0.000000 3 C 1.468560 2.162847 0.000000 4 H 2.162847 2.373249 1.094731 0.000000 5 C 2.490318 3.401697 1.335282 2.112926 0.000000 6 H 2.800637 3.854838 2.135147 3.098817 1.080834 7 H 3.480979 4.287286 2.127700 2.481297 1.080494 8 C 1.335282 2.112926 2.490318 3.401697 3.013120 9 H 2.135147 3.098817 2.800637 3.854838 2.819154 10 H 2.127700 2.481297 3.480979 4.287286 4.091912 6 7 8 9 10 6 H 0.000000 7 H 1.802639 0.000000 8 C 2.819154 4.091912 0.000000 9 H 2.258006 3.854664 1.080834 0.000000 10 H 3.854664 5.170806 1.080494 1.802639 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075845 -0.730352 0.578300 2 1 0 0.190340 -1.171259 1.573754 3 6 0 -0.075845 0.730352 0.578300 4 1 0 -0.190340 1.171259 1.573754 5 6 0 -0.075845 1.504650 -0.509561 6 1 0 0.038415 1.128349 -1.516310 7 1 0 -0.188502 2.578522 -0.469881 8 6 0 0.075845 -1.504650 -0.509561 9 1 0 -0.038415 -1.128349 -1.516310 10 1 0 0.188502 -2.578522 -0.469881 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7124642 5.8564778 4.5723806 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6950289718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001725 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=8.59D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468776753557E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035450 -0.000045090 -0.000084869 2 1 0.000083262 -0.000085517 -0.000143991 3 6 -0.000035450 0.000045090 -0.000084869 4 1 -0.000083262 0.000085517 -0.000143991 5 6 0.000123598 0.000004593 -0.000001703 6 1 -0.000041972 -0.000083891 0.000088911 7 1 -0.000045279 -0.000073495 0.000141652 8 6 -0.000123598 -0.000004593 -0.000001703 9 1 0.000041972 0.000083891 0.000088911 10 1 0.000045279 0.000073495 0.000141652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143991 RMS 0.000083663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246067 RMS 0.000105513 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.40D-06 DEPred=-5.89D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6639D-02 Trust test= 1.26D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00726 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02071 0.04598 0.11127 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16593 0.22000 0.23018 Eigenvalues --- 0.34892 0.37039 0.37230 0.37230 0.37230 Eigenvalues --- 0.37250 0.45389 0.47083 0.53237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.17359854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44263 -0.31857 -0.12405 Iteration 1 RMS(Cart)= 0.00797455 RMS(Int)= 0.00002908 Iteration 2 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 ClnCor: largest displacement from symmetrization is 4.94D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06874 -0.00011 -0.00064 -0.00074 -0.00139 2.06735 R2 2.77518 -0.00006 0.00014 -0.00028 -0.00014 2.77503 R3 2.52332 -0.00025 0.00011 -0.00037 -0.00027 2.52305 R4 2.06874 -0.00011 -0.00064 -0.00074 -0.00139 2.06735 R5 2.52332 -0.00025 0.00011 -0.00037 -0.00027 2.52305 R6 2.04248 -0.00005 0.00007 -0.00011 -0.00004 2.04244 R7 2.04184 -0.00008 -0.00010 -0.00031 -0.00041 2.04143 R8 2.04248 -0.00005 0.00007 -0.00011 -0.00004 2.04244 R9 2.04184 -0.00008 -0.00010 -0.00031 -0.00041 2.04143 A1 1.99479 0.00007 0.00077 0.00104 0.00181 1.99660 A2 2.10282 -0.00010 0.00000 -0.00059 -0.00059 2.10223 A3 2.18557 0.00003 -0.00077 -0.00045 -0.00122 2.18435 A4 1.99479 0.00007 0.00077 0.00104 0.00181 1.99660 A5 2.18557 0.00003 -0.00077 -0.00045 -0.00122 2.18435 A6 2.10282 -0.00010 0.00000 -0.00059 -0.00059 2.10223 A7 2.16153 -0.00006 0.00063 -0.00014 0.00049 2.16203 A8 2.14886 -0.00012 0.00098 -0.00028 0.00069 2.14955 A9 1.97279 0.00018 -0.00160 0.00042 -0.00119 1.97160 A10 2.16153 -0.00006 0.00063 -0.00014 0.00049 2.16203 A11 2.14886 -0.00012 0.00098 -0.00028 0.00069 2.14955 A12 1.97279 0.00018 -0.00160 0.00042 -0.00119 1.97160 D1 -0.13709 -0.00012 -0.00335 -0.01007 -0.01342 -0.15051 D2 2.99966 -0.00013 -0.00387 -0.01033 -0.01420 2.98546 D3 2.99966 -0.00013 -0.00387 -0.01033 -0.01420 2.98546 D4 -0.14677 -0.00014 -0.00440 -0.01059 -0.01499 -0.16176 D5 3.13562 -0.00001 -0.00117 -0.00017 -0.00134 3.13429 D6 -0.00315 0.00000 0.00052 -0.00048 0.00004 -0.00311 D7 -0.00085 -0.00001 -0.00061 0.00011 -0.00051 -0.00136 D8 -3.13963 0.00001 0.00107 -0.00020 0.00087 -3.13876 D9 -0.00085 -0.00001 -0.00061 0.00011 -0.00051 -0.00136 D10 -3.13963 0.00001 0.00107 -0.00020 0.00087 -3.13876 D11 3.13562 -0.00001 -0.00117 -0.00017 -0.00134 3.13429 D12 -0.00315 0.00000 0.00052 -0.00048 0.00004 -0.00311 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.018141 0.001800 NO RMS Displacement 0.007972 0.001200 NO Predicted change in Energy=-3.809141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.226979 -1.068150 -0.076975 2 1 0 -7.384937 -1.498095 0.916516 3 6 0 -6.501971 0.208880 -0.076975 4 1 0 -6.344013 0.638825 0.916516 5 6 0 -6.045736 0.833852 -1.165030 6 1 0 -6.164748 0.456607 -2.170851 7 1 0 -5.513131 1.772953 -1.127367 8 6 0 -7.683214 -1.693122 -1.165030 9 1 0 -7.564202 -1.315877 -2.170851 10 1 0 -8.215818 -2.632223 -1.127367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093996 0.000000 3 C 1.468484 2.163428 0.000000 4 H 2.163428 2.376962 1.093996 0.000000 5 C 2.489340 3.400628 1.335142 2.111834 0.000000 6 H 2.799560 3.852474 2.135276 3.097931 1.080811 7 H 3.480297 4.287292 2.127780 2.480740 1.080276 8 C 1.335142 2.111834 2.489340 3.400628 3.011135 9 H 2.135276 3.097931 2.799560 3.852474 2.817579 10 H 2.127780 2.480740 3.480297 4.287292 4.089542 6 7 8 9 10 6 H 0.000000 7 H 1.801730 0.000000 8 C 2.817579 4.089542 0.000000 9 H 2.258356 3.851833 1.080811 0.000000 10 H 3.851833 5.168181 1.080276 1.801730 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083690 -0.729457 0.578607 2 1 0 0.209612 -1.169851 1.572099 3 6 0 -0.083690 0.729457 0.578607 4 1 0 -0.209612 1.169851 1.572099 5 6 0 -0.083690 1.503240 -0.509448 6 1 0 0.042616 1.128373 -1.515269 7 1 0 -0.207223 2.575768 -0.471785 8 6 0 0.083690 -1.503240 -0.509448 9 1 0 -0.042616 -1.128373 -1.515269 10 1 0 0.207223 -2.575768 -0.471785 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7038772 5.8617127 4.5766232 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7050102549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003303 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468712986877E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029807 0.000046381 -0.000245004 2 1 0.000126672 -0.000119365 0.000234745 3 6 -0.000029807 -0.000046381 -0.000245004 4 1 -0.000126672 0.000119365 0.000234745 5 6 0.000286268 0.000070785 -0.000274686 6 1 -0.000100016 -0.000129625 0.000072891 7 1 -0.000017072 0.000050704 0.000212055 8 6 -0.000286268 -0.000070785 -0.000274686 9 1 0.000100016 0.000129625 0.000072891 10 1 0.000017072 -0.000050704 0.000212055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286268 RMS 0.000161416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266296 RMS 0.000130463 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.38D-06 DEPred=-3.81D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6565D-02 Trust test= 1.67D+00 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02072 0.04609 0.10048 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.19827 0.22000 0.26375 Eigenvalues --- 0.36905 0.37230 0.37230 0.37230 0.37242 Eigenvalues --- 0.45389 0.46643 0.48399 0.70011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.87605673D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26747 -0.56136 -0.47016 -0.23595 Iteration 1 RMS(Cart)= 0.02738558 RMS(Int)= 0.00034226 Iteration 2 RMS(Cart)= 0.00053671 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000405 ClnCor: largest displacement from symmetrization is 2.70D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06735 0.00024 -0.00283 -0.00089 -0.00372 2.06363 R2 2.77503 0.00006 0.00007 0.00017 0.00024 2.77527 R3 2.52305 0.00005 -0.00014 0.00019 0.00005 2.52310 R4 2.06735 0.00024 -0.00283 -0.00089 -0.00372 2.06363 R5 2.52305 0.00005 -0.00014 0.00019 0.00005 2.52310 R6 2.04244 -0.00001 0.00007 -0.00009 -0.00002 2.04242 R7 2.04143 0.00004 -0.00069 -0.00034 -0.00103 2.04040 R8 2.04244 -0.00001 0.00007 -0.00009 -0.00002 2.04242 R9 2.04143 0.00004 -0.00069 -0.00034 -0.00103 2.04040 A1 1.99660 -0.00016 0.00356 0.00121 0.00477 2.00137 A2 2.10223 -0.00003 -0.00073 -0.00084 -0.00157 2.10065 A3 2.18435 0.00020 -0.00284 -0.00037 -0.00321 2.18113 A4 1.99660 -0.00016 0.00356 0.00121 0.00477 2.00137 A5 2.18435 0.00020 -0.00284 -0.00037 -0.00321 2.18113 A6 2.10223 -0.00003 -0.00073 -0.00084 -0.00157 2.10065 A7 2.16203 -0.00010 0.00170 -0.00012 0.00157 2.16360 A8 2.14955 -0.00017 0.00255 -0.00034 0.00220 2.15175 A9 1.97160 0.00027 -0.00424 0.00046 -0.00379 1.96782 A10 2.16203 -0.00010 0.00170 -0.00012 0.00157 2.16360 A11 2.14955 -0.00017 0.00255 -0.00034 0.00220 2.15175 A12 1.97160 0.00027 -0.00424 0.00046 -0.00379 1.96782 D1 -0.15051 -0.00014 -0.02270 -0.02405 -0.04675 -0.19725 D2 2.98546 -0.00014 -0.02442 -0.02499 -0.04942 2.93604 D3 2.98546 -0.00014 -0.02442 -0.02499 -0.04942 2.93604 D4 -0.16176 -0.00014 -0.02615 -0.02594 -0.05209 -0.21385 D5 3.13429 0.00002 -0.00325 -0.00109 -0.00434 3.12995 D6 -0.00311 -0.00002 0.00065 -0.00070 -0.00004 -0.00316 D7 -0.00136 0.00001 -0.00144 -0.00010 -0.00154 -0.00290 D8 -3.13876 -0.00002 0.00247 0.00029 0.00275 -3.13601 D9 -0.00136 0.00001 -0.00144 -0.00010 -0.00154 -0.00290 D10 -3.13876 -0.00002 0.00247 0.00029 0.00275 -3.13601 D11 3.13429 0.00002 -0.00325 -0.00109 -0.00434 3.12995 D12 -0.00311 -0.00002 0.00065 -0.00070 -0.00004 -0.00316 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.066090 0.001800 NO RMS Displacement 0.027373 0.001200 NO Predicted change in Energy=-1.202510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.218616 -1.072899 -0.075439 2 1 0 -7.352841 -1.519315 0.912092 3 6 0 -6.510334 0.213629 -0.075439 4 1 0 -6.376108 0.660045 0.912092 5 6 0 -6.038981 0.827682 -1.163300 6 1 0 -6.129774 0.434215 -2.165833 7 1 0 -5.517051 1.772341 -1.131226 8 6 0 -7.689968 -1.686952 -1.163300 9 1 0 -7.599175 -1.293485 -2.165833 10 1 0 -8.211898 -2.631611 -1.131226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092026 0.000000 3 C 1.468611 2.165210 0.000000 4 H 2.165210 2.388225 1.092026 0.000000 5 C 2.487406 3.397334 1.335169 2.109267 0.000000 6 H 2.797627 3.845230 2.136172 3.096014 1.080802 7 H 3.479282 4.287222 2.128586 2.479985 1.079732 8 C 1.335169 2.109267 2.487406 3.397334 3.008179 9 H 2.136172 3.096014 2.797627 3.845230 2.817557 10 H 2.128586 2.479985 3.479282 4.287222 4.085255 6 7 8 9 10 6 H 0.000000 7 H 1.799006 0.000000 8 C 2.817557 4.085255 0.000000 9 H 2.268057 3.847719 1.080802 0.000000 10 H 3.847719 5.163042 1.079732 1.799006 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110764 -0.725904 0.579054 2 1 0 0.276114 -1.161751 1.566585 3 6 0 -0.110764 0.725904 0.579054 4 1 0 -0.276114 1.161751 1.566585 5 6 0 -0.110764 1.500006 -0.508807 6 1 0 0.056797 1.132605 -1.511340 7 1 0 -0.271951 2.567156 -0.476733 8 6 0 0.110764 -1.500006 -0.508807 9 1 0 -0.056797 -1.132605 -1.511340 10 1 0 0.271951 -2.567156 -0.476733 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6852972 5.8672995 4.5853478 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7196558172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000000 0.000000 -0.011423 Ang= -1.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=5.38D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468576182450E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115133 0.000266186 -0.001163127 2 1 0.000287903 -0.000222292 0.001216627 3 6 0.000115133 -0.000266186 -0.001163127 4 1 -0.000287903 0.000222292 0.001216627 5 6 0.000554985 -0.000067302 -0.000603193 6 1 -0.000290289 -0.000283550 0.000096694 7 1 0.000009808 0.000355161 0.000453000 8 6 -0.000554985 0.000067302 -0.000603193 9 1 0.000290289 0.000283550 0.000096694 10 1 -0.000009808 -0.000355161 0.000453000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216627 RMS 0.000531118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155694 RMS 0.000422993 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.37D-05 DEPred=-1.20D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 8.4853D-01 2.9977D-01 Trust test= 1.14D+00 RLast= 9.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02072 0.04581 0.09792 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.20848 0.22000 0.25050 Eigenvalues --- 0.36903 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.45389 0.45987 0.49939 0.93192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.42262553D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.15277 3.80738 -1.76651 -0.64747 -0.24062 Iteration 1 RMS(Cart)= 0.01417938 RMS(Int)= 0.00009178 Iteration 2 RMS(Cart)= 0.00014482 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000697 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 0.00116 -0.00067 -0.00150 -0.00217 2.06146 R2 2.77527 0.00001 -0.00039 0.00113 0.00075 2.77602 R3 2.52310 0.00014 -0.00056 0.00036 -0.00020 2.52290 R4 2.06363 0.00116 -0.00067 -0.00150 -0.00217 2.06146 R5 2.52310 0.00014 -0.00056 0.00036 -0.00020 2.52290 R6 2.04242 0.00004 0.00005 -0.00009 -0.00004 2.04238 R7 2.04040 0.00033 -0.00012 -0.00059 -0.00071 2.03969 R8 2.04242 0.00004 0.00005 -0.00009 -0.00004 2.04238 R9 2.04040 0.00033 -0.00012 -0.00059 -0.00071 2.03969 A1 2.00137 -0.00074 0.00083 0.00197 0.00279 2.00416 A2 2.10065 0.00023 0.00025 -0.00208 -0.00184 2.09882 A3 2.18113 0.00051 -0.00108 0.00011 -0.00097 2.18016 A4 2.00137 -0.00074 0.00083 0.00197 0.00279 2.00416 A5 2.18113 0.00051 -0.00108 0.00011 -0.00097 2.18016 A6 2.10065 0.00023 0.00025 -0.00208 -0.00184 2.09882 A7 2.16360 -0.00023 0.00075 -0.00002 0.00071 2.16431 A8 2.15175 -0.00035 0.00124 -0.00063 0.00060 2.15235 A9 1.96782 0.00059 -0.00197 0.00065 -0.00133 1.96648 A10 2.16360 -0.00023 0.00075 -0.00002 0.00071 2.16431 A11 2.15175 -0.00035 0.00124 -0.00063 0.00060 2.15235 A12 1.96782 0.00059 -0.00197 0.00065 -0.00133 1.96648 D1 -0.19725 -0.00023 0.01164 -0.03543 -0.02379 -0.22104 D2 2.93604 -0.00018 0.01155 -0.03698 -0.02543 2.91061 D3 2.93604 -0.00018 0.01155 -0.03698 -0.02543 2.91061 D4 -0.21385 -0.00014 0.01146 -0.03853 -0.02708 -0.24093 D5 3.12995 0.00011 -0.00095 -0.00181 -0.00276 3.12719 D6 -0.00316 -0.00008 0.00126 -0.00117 0.00009 -0.00306 D7 -0.00290 0.00007 -0.00085 -0.00020 -0.00105 -0.00395 D8 -3.13601 -0.00012 0.00136 0.00044 0.00180 -3.13421 D9 -0.00290 0.00007 -0.00085 -0.00020 -0.00105 -0.00395 D10 -3.13601 -0.00012 0.00136 0.00044 0.00180 -3.13421 D11 3.12995 0.00011 -0.00095 -0.00181 -0.00276 3.12719 D12 -0.00316 -0.00008 0.00126 -0.00117 0.00009 -0.00306 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.036370 0.001800 NO RMS Displacement 0.014180 0.001200 NO Predicted change in Energy=-7.482959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.214292 -1.075485 -0.075417 2 1 0 -7.336448 -1.530290 0.908576 3 6 0 -6.514657 0.216215 -0.075417 4 1 0 -6.392501 0.671020 0.908576 5 6 0 -6.035049 0.825449 -1.162247 6 1 0 -6.110528 0.424250 -2.162960 7 1 0 -5.518554 1.772711 -1.131658 8 6 0 -7.693900 -1.684719 -1.162247 9 1 0 -7.618421 -1.283520 -2.162960 10 1 0 -8.210396 -2.631981 -1.131658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090877 0.000000 3 C 1.469006 2.166532 0.000000 4 H 2.166532 2.395162 1.090877 0.000000 5 C 2.487040 3.395800 1.335062 2.107114 0.000000 6 H 2.797381 3.841542 2.136455 3.094308 1.080780 7 H 3.478994 4.286854 2.128509 2.477915 1.079356 8 C 1.335062 2.107114 2.487040 3.395800 3.008776 9 H 2.136455 3.094308 2.797381 3.841542 2.820682 10 H 2.128509 2.477915 3.478994 4.286854 4.084960 6 7 8 9 10 6 H 0.000000 7 H 1.797878 0.000000 8 C 2.820682 4.084960 0.000000 9 H 2.278206 3.848841 1.080780 0.000000 10 H 3.848841 5.162105 1.079356 1.797878 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124631 -0.723852 0.578718 2 1 0 0.309971 -1.156771 1.562711 3 6 0 -0.124631 0.723852 0.578718 4 1 0 -0.309971 1.156771 1.562711 5 6 0 -0.124631 1.499217 -0.508112 6 1 0 0.064228 1.137291 -1.508825 7 1 0 -0.304737 2.563000 -0.477523 8 6 0 0.124631 -1.499217 -0.508112 9 1 0 -0.064228 -1.137291 -1.508825 10 1 0 0.304737 -2.563000 -0.477523 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7003794 5.8629704 4.5873397 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7226821267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005820 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468569489666E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078132 0.000665830 -0.001547734 2 1 0.000437914 -0.000246085 0.001846069 3 6 0.000078132 -0.000665830 -0.001547734 4 1 -0.000437914 0.000246085 0.001846069 5 6 0.000708003 -0.000239640 -0.000901652 6 1 -0.000393863 -0.000335498 0.000086357 7 1 0.000038089 0.000574427 0.000516960 8 6 -0.000708003 0.000239640 -0.000901652 9 1 0.000393863 0.000335498 0.000086357 10 1 -0.000038089 -0.000574427 0.000516960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846069 RMS 0.000763793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718752 RMS 0.000605283 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.69D-07 DEPred=-7.48D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 5.15D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.02070 0.02070 0.02071 0.02071 Eigenvalues --- 0.02073 0.04631 0.09475 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.20273 0.22000 0.23625 Eigenvalues --- 0.36852 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.40893 0.45389 0.49539 0.70305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.75271561D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20348 -4.02319 5.85903 -2.41160 -0.62773 Iteration 1 RMS(Cart)= 0.00716142 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 ClnCor: largest displacement from symmetrization is 5.61D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06146 0.00172 0.00296 -0.00161 0.00135 2.06281 R2 2.77602 -0.00037 -0.00016 0.00020 0.00004 2.77605 R3 2.52290 0.00037 -0.00118 0.00091 -0.00027 2.52263 R4 2.06146 0.00172 0.00296 -0.00161 0.00135 2.06281 R5 2.52290 0.00037 -0.00118 0.00091 -0.00027 2.52263 R6 2.04238 0.00007 -0.00008 0.00008 0.00001 2.04239 R7 2.03969 0.00054 0.00065 -0.00036 0.00029 2.03997 R8 2.04238 0.00007 -0.00008 0.00008 0.00001 2.04239 R9 2.03969 0.00054 0.00065 -0.00036 0.00029 2.03997 A1 2.00416 -0.00106 -0.00373 0.00199 -0.00174 2.00242 A2 2.09882 0.00056 0.00038 -0.00002 0.00036 2.09918 A3 2.18016 0.00050 0.00336 -0.00198 0.00138 2.18155 A4 2.00416 -0.00106 -0.00373 0.00199 -0.00174 2.00242 A5 2.18016 0.00050 0.00336 -0.00198 0.00138 2.18155 A6 2.09882 0.00056 0.00038 -0.00002 0.00036 2.09918 A7 2.16431 -0.00031 -0.00150 0.00078 -0.00073 2.16357 A8 2.15235 -0.00038 -0.00248 0.00119 -0.00131 2.15104 A9 1.96648 0.00069 0.00401 -0.00195 0.00205 1.96853 A10 2.16431 -0.00031 -0.00150 0.00078 -0.00073 2.16357 A11 2.15235 -0.00038 -0.00248 0.00119 -0.00131 2.15104 A12 1.96648 0.00069 0.00401 -0.00195 0.00205 1.96853 D1 -0.22104 -0.00028 0.05931 -0.04760 0.01171 -0.20933 D2 2.91061 -0.00020 0.06121 -0.04860 0.01261 2.92322 D3 2.91061 -0.00020 0.06121 -0.04860 0.01261 2.92322 D4 -0.24093 -0.00012 0.06311 -0.04960 0.01351 -0.22742 D5 3.12719 0.00018 0.00177 -0.00040 0.00137 3.12856 D6 -0.00306 -0.00012 0.00216 -0.00204 0.00012 -0.00295 D7 -0.00395 0.00011 -0.00021 0.00064 0.00043 -0.00352 D8 -3.13421 -0.00019 0.00018 -0.00100 -0.00082 -3.13503 D9 -0.00395 0.00011 -0.00021 0.00064 0.00043 -0.00352 D10 -3.13421 -0.00019 0.00018 -0.00100 -0.00082 -3.13503 D11 3.12719 0.00018 0.00177 -0.00040 0.00137 3.12856 D12 -0.00306 -0.00012 0.00216 -0.00204 0.00012 -0.00295 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.016595 0.001800 NO RMS Displacement 0.007168 0.001200 NO Predicted change in Energy=-3.814329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.216586 -1.074248 -0.076344 2 1 0 -7.344599 -1.524677 0.909708 3 6 0 -6.512363 0.214978 -0.076344 4 1 0 -6.384350 0.665407 0.909708 5 6 0 -6.036473 0.827349 -1.162871 6 1 0 -6.119310 0.430408 -2.164704 7 1 0 -5.517335 1.773244 -1.129495 8 6 0 -7.692476 -1.686619 -1.162871 9 1 0 -7.609640 -1.289678 -2.164704 10 1 0 -8.211615 -2.632514 -1.129495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091591 0.000000 3 C 1.469025 2.165944 0.000000 4 H 2.165944 2.391348 1.091591 0.000000 5 C 2.487826 3.396881 1.334919 2.107801 0.000000 6 H 2.798080 3.843917 2.135918 3.094750 1.080784 7 H 3.479194 4.286435 2.127769 2.477371 1.079507 8 C 1.334919 2.107801 2.487826 3.396881 3.010379 9 H 2.135918 3.094750 2.798080 3.843917 2.821405 10 H 2.127769 2.477371 3.479194 4.286435 4.086931 6 7 8 9 10 6 H 0.000000 7 H 1.799233 0.000000 8 C 2.821405 4.086931 0.000000 9 H 2.275913 3.851089 1.080784 0.000000 10 H 3.851089 5.164286 1.079507 1.799233 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117520 -0.725050 0.578308 2 1 0 0.292833 -1.159260 1.564360 3 6 0 -0.117520 0.725050 0.578308 4 1 0 -0.292833 1.159260 1.564360 5 6 0 -0.117520 1.500595 -0.508219 6 1 0 0.060644 1.136340 -1.510052 7 1 0 -0.288027 2.566028 -0.474843 8 6 0 0.117520 -1.500595 -0.508219 9 1 0 -0.060644 -1.136340 -1.510052 10 1 0 0.288027 -2.566028 -0.474843 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7174466 5.8592240 4.5838696 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7177343838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002996 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468530096437E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088050 0.000687421 -0.001058401 2 1 0.000382597 -0.000188032 0.001513872 3 6 -0.000088050 -0.000687421 -0.001058401 4 1 -0.000382597 0.000188032 0.001513872 5 6 0.000650336 -0.000173114 -0.000894546 6 1 -0.000309743 -0.000246501 0.000065684 7 1 0.000050223 0.000493473 0.000373392 8 6 -0.000650336 0.000173114 -0.000894546 9 1 0.000309743 0.000246501 0.000065684 10 1 -0.000050223 -0.000493473 0.000373392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513872 RMS 0.000625761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400225 RMS 0.000505418 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.94D-06 DEPred=-3.81D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7673D-02 Trust test= 1.03D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.02070 0.02070 0.02071 0.02071 Eigenvalues --- 0.02074 0.04664 0.09297 0.15722 0.16000 Eigenvalues --- 0.16000 0.16000 0.17441 0.21884 0.22000 Eigenvalues --- 0.36123 0.37142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37612 0.45389 0.49167 0.75694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.51150891D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.44196 6.67044 -5.94421 0.00000 2.71573 Iteration 1 RMS(Cart)= 0.02073590 RMS(Int)= 0.00018827 Iteration 2 RMS(Cart)= 0.00027928 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001403 ClnCor: largest displacement from symmetrization is 7.83D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00140 0.00222 -0.00219 0.00003 2.06284 R2 2.77605 -0.00041 0.00202 -0.00125 0.00077 2.77682 R3 2.52263 0.00054 0.00087 -0.00336 -0.00250 2.52013 R4 2.06281 0.00140 0.00222 -0.00219 0.00003 2.06284 R5 2.52263 0.00054 0.00087 -0.00336 -0.00250 2.52013 R6 2.04239 0.00005 0.00000 0.00009 0.00009 2.04248 R7 2.03997 0.00047 0.00063 -0.00090 -0.00027 2.03970 R8 2.04239 0.00005 0.00000 0.00009 0.00009 2.04248 R9 2.03997 0.00047 0.00063 -0.00090 -0.00027 2.03970 A1 2.00242 -0.00086 -0.00287 0.00286 0.00000 2.00242 A2 2.09918 0.00051 -0.00129 0.00122 -0.00006 2.09912 A3 2.18155 0.00035 0.00415 -0.00409 0.00006 2.18161 A4 2.00242 -0.00086 -0.00287 0.00286 0.00000 2.00242 A5 2.18155 0.00035 0.00415 -0.00409 0.00006 2.18161 A6 2.09918 0.00051 -0.00129 0.00122 -0.00006 2.09912 A7 2.16357 -0.00025 -0.00078 0.00059 -0.00018 2.16340 A8 2.15104 -0.00026 -0.00142 0.00037 -0.00103 2.15001 A9 1.96853 0.00051 0.00216 -0.00098 0.00121 1.96974 A10 2.16357 -0.00025 -0.00078 0.00059 -0.00018 2.16340 A11 2.15104 -0.00026 -0.00142 0.00037 -0.00103 2.15001 A12 1.96853 0.00051 0.00216 -0.00098 0.00121 1.96974 D1 -0.20933 -0.00025 0.04628 -0.08466 -0.03840 -0.24773 D2 2.92322 -0.00019 0.04726 -0.08599 -0.03873 2.88449 D3 2.92322 -0.00019 0.04726 -0.08599 -0.03873 2.88449 D4 -0.22742 -0.00013 0.04824 -0.08733 -0.03906 -0.26648 D5 3.12856 0.00015 0.00177 -0.00234 -0.00058 3.12798 D6 -0.00295 -0.00010 -0.00010 -0.00036 -0.00047 -0.00342 D7 -0.00352 0.00009 0.00068 -0.00094 -0.00024 -0.00376 D8 -3.13503 -0.00016 -0.00119 0.00104 -0.00013 -3.13516 D9 -0.00352 0.00009 0.00068 -0.00094 -0.00024 -0.00376 D10 -3.13503 -0.00016 -0.00119 0.00104 -0.00013 -3.13516 D11 3.12856 0.00015 0.00177 -0.00234 -0.00058 3.12798 D12 -0.00295 -0.00010 -0.00010 -0.00036 -0.00047 -0.00342 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.053192 0.001800 NO RMS Displacement 0.020753 0.001200 NO Predicted change in Energy=-2.020476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.211042 -1.077476 -0.078904 2 1 0 -7.318440 -1.537931 0.904992 3 6 0 -6.517907 0.218206 -0.078904 4 1 0 -6.410509 0.678661 0.904992 5 6 0 -6.029150 0.824175 -1.161679 6 1 0 -6.091162 0.417091 -2.160997 7 1 0 -5.519185 1.774841 -1.127118 8 6 0 -7.699799 -1.683445 -1.161679 9 1 0 -7.637788 -1.276361 -2.160997 10 1 0 -8.209764 -2.634111 -1.127118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091606 0.000000 3 C 1.469431 2.166315 0.000000 4 H 2.166315 2.395332 1.091606 0.000000 5 C 2.487076 3.393072 1.333598 2.106594 0.000000 6 H 2.796959 3.837788 2.134662 3.093654 1.080833 7 H 3.478052 4.282668 2.125867 2.474983 1.079364 8 C 1.333598 2.106594 2.487076 3.393072 3.013175 9 H 2.134662 3.093654 2.796959 3.837788 2.828180 10 H 2.125867 2.474983 3.478052 4.282668 4.088522 6 7 8 9 10 6 H 0.000000 7 H 1.799874 0.000000 8 C 2.828180 4.088522 0.000000 9 H 2.293433 3.855804 1.080833 0.000000 10 H 3.855804 5.165083 1.079364 1.799874 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136964 -0.721837 0.576204 2 1 0 0.342446 -1.147665 1.560100 3 6 0 -0.136964 0.721837 0.576204 4 1 0 -0.342446 1.147665 1.560100 5 6 0 -0.136964 1.500349 -0.506571 6 1 0 0.070339 1.144557 -1.505889 7 1 0 -0.336861 2.560477 -0.472010 8 6 0 0.136964 -1.500349 -0.506571 9 1 0 -0.070339 -1.144557 -1.505889 10 1 0 0.336861 -2.560477 -0.472010 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7873283 5.8482195 4.5866678 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7250446288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 0.000000 -0.008370 Ang= -0.96 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=4.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468283759889E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779838 0.001481627 0.000326527 2 1 0.000456047 -0.000134554 0.001618079 3 6 -0.000779838 -0.001481627 0.000326527 4 1 -0.000456047 0.000134554 0.001618079 5 6 0.001159859 0.000406279 -0.002163494 6 1 -0.000250931 -0.000196115 0.000004550 7 1 0.000154368 0.000621515 0.000214339 8 6 -0.001159859 -0.000406279 -0.002163494 9 1 0.000250931 0.000196115 0.000004550 10 1 -0.000154368 -0.000621515 0.000214339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163494 RMS 0.000912973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346461 RMS 0.000774883 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.46D-05 DEPred=-2.02D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 8.4853D-01 2.3277D-01 Trust test= 1.22D+00 RLast= 7.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.02069 0.02070 0.02070 0.02071 Eigenvalues --- 0.02078 0.04652 0.08841 0.15044 0.16000 Eigenvalues --- 0.16000 0.16000 0.16430 0.22000 0.22425 Eigenvalues --- 0.33913 0.36971 0.37230 0.37230 0.37230 Eigenvalues --- 0.37330 0.45389 0.49579 2.95334 Eigenvalue 1 is 7.51D-05 Eigenvector: D4 D2 D3 D1 D5 1 -0.51479 -0.49888 -0.49888 -0.48297 -0.02515 D11 A1 A4 R1 R4 1 -0.02515 0.01714 0.01714 -0.01484 -0.01484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.02387797D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12124959 RMS(Int)= 0.33719238 Iteration 2 RMS(Cart)= 0.11037555 RMS(Int)= 0.26735876 Iteration 3 RMS(Cart)= 0.10996297 RMS(Int)= 0.19771063 Iteration 4 RMS(Cart)= 0.11055376 RMS(Int)= 0.12809625 Iteration 5 RMS(Cart)= 0.11102382 RMS(Int)= 0.05855018 Iteration 6 RMS(Cart)= 0.09354104 RMS(Int)= 0.00313444 Iteration 7 RMS(Cart)= 0.00400704 RMS(Int)= 0.00022473 Iteration 8 RMS(Cart)= 0.00000470 RMS(Int)= 0.00022470 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022470 ClnCor: largest displacement from symmetrization is 4.21D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00147 0.00000 -0.03247 -0.03247 2.03036 R2 2.77682 -0.00054 0.00000 0.02304 0.02304 2.79986 R3 2.52013 0.00235 0.00000 -0.03166 -0.03166 2.48848 R4 2.06284 0.00147 0.00000 -0.03247 -0.03247 2.03036 R5 2.52013 0.00235 0.00000 -0.03166 -0.03166 2.48848 R6 2.04248 0.00008 0.00000 0.00375 0.00375 2.04623 R7 2.03970 0.00063 0.00000 -0.01265 -0.01265 2.02705 R8 2.04248 0.00008 0.00000 0.00375 0.00375 2.04623 R9 2.03970 0.00063 0.00000 -0.01265 -0.01265 2.02705 A1 2.00242 -0.00092 0.00000 0.03701 0.03681 2.03923 A2 2.09912 0.00070 0.00000 -0.01438 -0.01456 2.08455 A3 2.18161 0.00022 0.00000 -0.02292 -0.02312 2.15850 A4 2.00242 -0.00092 0.00000 0.03701 0.03681 2.03923 A5 2.18161 0.00022 0.00000 -0.02292 -0.02312 2.15850 A6 2.09912 0.00070 0.00000 -0.01438 -0.01456 2.08455 A7 2.16340 -0.00023 0.00000 0.01582 0.01554 2.17894 A8 2.15001 -0.00010 0.00000 0.00473 0.00444 2.15445 A9 1.96974 0.00034 0.00000 -0.02092 -0.02121 1.94853 A10 2.16340 -0.00023 0.00000 0.01582 0.01554 2.17894 A11 2.15001 -0.00010 0.00000 0.00473 0.00444 2.15445 A12 1.96974 0.00034 0.00000 -0.02092 -0.02121 1.94853 D1 -0.24773 -0.00025 0.00000 -1.13011 -1.12962 -1.37735 D2 2.88449 -0.00021 0.00000 -1.16645 -1.16645 1.71804 D3 2.88449 -0.00021 0.00000 -1.16645 -1.16645 1.71804 D4 -0.26648 -0.00017 0.00000 -1.20279 -1.20328 -1.46976 D5 3.12798 0.00012 0.00000 -0.05711 -0.05686 3.07112 D6 -0.00342 -0.00010 0.00000 -0.00869 -0.00846 -0.01188 D7 -0.00376 0.00009 0.00000 -0.01914 -0.01938 -0.02314 D8 -3.13516 -0.00013 0.00000 0.02927 0.02902 -3.10613 D9 -0.00376 0.00009 0.00000 -0.01914 -0.01938 -0.02314 D10 -3.13516 -0.00013 0.00000 0.02927 0.02902 -3.10613 D11 3.12798 0.00012 0.00000 -0.05711 -0.05686 3.07112 D12 -0.00342 -0.00010 0.00000 -0.00869 -0.00846 -0.01188 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 1.661575 0.001800 NO RMS Displacement 0.630829 0.001200 NO Predicted change in Energy=-3.509546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.053533 -1.145916 -0.243061 2 1 0 -6.588247 -1.770427 0.497126 3 6 0 -6.675416 0.286646 -0.243061 4 1 0 -7.140703 0.911157 0.497126 5 6 0 -5.778617 0.805068 -1.056126 6 1 0 -5.211894 0.245545 -1.789781 7 1 0 -5.484836 1.836435 -1.031864 8 6 0 -7.950332 -1.664338 -1.056126 9 1 0 -8.517056 -1.104815 -1.789781 10 1 0 -8.244114 -2.695705 -1.031864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074421 0.000000 3 C 1.481624 2.187927 0.000000 4 H 2.187927 2.737900 1.074421 0.000000 5 C 2.468365 3.114685 1.316846 2.068604 0.000000 6 H 2.778514 3.344911 2.129772 3.064847 1.082816 7 H 3.460844 4.069985 2.107495 2.436359 1.072667 8 C 1.316846 2.068604 2.468365 3.114685 3.288511 9 H 2.129772 3.064847 2.778514 3.344911 3.418325 10 H 2.107495 2.436359 3.460844 4.069985 4.281900 6 7 8 9 10 6 H 0.000000 7 H 1.783218 0.000000 8 C 3.418325 4.281900 0.000000 9 H 3.570373 4.291823 1.082816 0.000000 10 H 4.291823 5.306025 1.072667 1.783218 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525503 -0.522158 0.431582 2 1 0 1.299037 -0.431886 1.171769 3 6 0 -0.525503 0.522158 0.431582 4 1 0 -1.299037 0.431886 1.171769 5 6 0 -0.525503 1.558019 -0.381483 6 1 0 0.242535 1.768634 -1.115138 7 1 0 -1.271381 2.328533 -0.357222 8 6 0 0.525503 -1.558019 -0.381483 9 1 0 -0.242535 -1.768634 -1.115138 10 1 0 1.271381 -2.328533 -0.357222 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6690270 4.9331628 4.6055573 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5090662759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986768 0.000000 0.000000 -0.162137 Ang= -18.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=3.27D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.489375491262E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005887215 0.015836757 0.007146721 2 1 0.009372930 -0.001703507 0.008337453 3 6 -0.005887214 -0.015836757 0.007146721 4 1 -0.009372930 0.001703507 0.008337453 5 6 0.018858856 0.003125793 -0.013761440 6 1 -0.002446931 -0.000951726 -0.001200000 7 1 0.000404005 0.005369296 -0.000522734 8 6 -0.018858856 -0.003125793 -0.013761440 9 1 0.002446931 0.000951726 -0.001200000 10 1 -0.000404005 -0.005369296 -0.000522734 ------------------------------------------------------------------- Cartesian Forces: Max 0.018858856 RMS 0.008521377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023982140 RMS 0.007141465 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 11 DE= 2.11D-03 DEPred=-3.51D-04 R=-6.01D+00 Trust test=-6.01D+00 RLast= 2.34D+00 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 1 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 -0.91667. Iteration 1 RMS(Cart)= 0.12053852 RMS(Int)= 0.30355053 Iteration 2 RMS(Cart)= 0.11153790 RMS(Int)= 0.23394470 Iteration 3 RMS(Cart)= 0.10998925 RMS(Int)= 0.16438325 Iteration 4 RMS(Cart)= 0.10901195 RMS(Int)= 0.09485159 Iteration 5 RMS(Cart)= 0.10806376 RMS(Int)= 0.02558530 Iteration 6 RMS(Cart)= 0.03890241 RMS(Int)= 0.00066486 Iteration 7 RMS(Cart)= 0.00100698 RMS(Int)= 0.00001718 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 6.44D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 0.01079 0.02977 0.00000 0.02977 2.06013 R2 2.79986 -0.00597 -0.02112 0.00000 -0.02112 2.77874 R3 2.48848 0.02398 0.02902 0.00000 0.02902 2.51750 R4 2.03036 0.01079 0.02977 0.00000 0.02977 2.06013 R5 2.48848 0.02398 0.02902 0.00000 0.02902 2.51750 R6 2.04623 0.00002 -0.00344 0.00000 -0.00344 2.04279 R7 2.02705 0.00526 0.01160 0.00000 0.01160 2.03865 R8 2.04623 0.00002 -0.00344 0.00000 -0.00344 2.04279 R9 2.02705 0.00526 0.01160 0.00000 0.01160 2.03865 A1 2.03923 -0.00591 -0.03374 0.00000 -0.03373 2.00550 A2 2.08455 0.00699 0.01335 0.00000 0.01336 2.09792 A3 2.15850 -0.00103 0.02119 0.00000 0.02120 2.17970 A4 2.03923 -0.00591 -0.03374 0.00000 -0.03373 2.00550 A5 2.15850 -0.00103 0.02119 0.00000 0.02120 2.17970 A6 2.08455 0.00699 0.01335 0.00000 0.01336 2.09792 A7 2.17894 -0.00199 -0.01424 0.00000 -0.01422 2.16471 A8 2.15445 0.00083 -0.00407 0.00000 -0.00405 2.15040 A9 1.94853 0.00129 0.01944 0.00000 0.01946 1.96799 A10 2.17894 -0.00199 -0.01424 0.00000 -0.01422 2.16471 A11 2.15445 0.00083 -0.00407 0.00000 -0.00405 2.15040 A12 1.94853 0.00129 0.01944 0.00000 0.01946 1.96799 D1 -1.37735 -0.00134 1.03548 0.00000 1.03545 -0.34191 D2 1.71804 0.00007 1.06924 0.00000 1.06924 2.78728 D3 1.71804 0.00007 1.06924 0.00000 1.06924 2.78728 D4 -1.46976 0.00148 1.10300 0.00000 1.10304 -0.36671 D5 3.07112 0.00255 0.05212 0.00000 0.05210 3.12322 D6 -0.01188 -0.00046 0.00775 0.00000 0.00773 -0.00414 D7 -0.02314 0.00143 0.01777 0.00000 0.01778 -0.00536 D8 -3.10613 -0.00158 -0.02660 0.00000 -0.02659 -3.13272 D9 -0.02314 0.00143 0.01777 0.00000 0.01778 -0.00536 D10 -3.10613 -0.00158 -0.02660 0.00000 -0.02659 -3.13272 D11 3.07112 0.00255 0.05212 0.00000 0.05210 3.12322 D12 -0.01188 -0.00046 0.00775 0.00000 0.00773 -0.00414 Item Value Threshold Converged? Maximum Force 0.023982 0.000450 NO RMS Force 0.007141 0.000300 NO Maximum Displacement 1.516128 0.001800 NO RMS Displacement 0.581415 0.001200 NO Predicted change in Energy=-3.371047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.199477 -1.084102 -0.083275 2 1 0 -7.258936 -1.569439 0.891093 3 6 0 -6.529473 0.224832 -0.083275 4 1 0 -6.470013 0.710169 0.891093 5 6 0 -6.004919 0.812329 -1.157730 6 1 0 -6.014194 0.380241 -2.148574 7 1 0 -5.511706 1.771237 -1.125220 8 6 0 -7.724030 -1.671599 -1.157730 9 1 0 -7.714755 -1.239511 -2.148574 10 1 0 -8.217243 -2.630507 -1.125220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 C 1.470447 2.168160 0.000000 4 H 2.168160 2.412263 1.090174 0.000000 5 C 2.485533 3.382758 1.332202 2.103432 0.000000 6 H 2.795470 3.819713 2.134273 3.091310 1.080998 7 H 3.476662 4.275330 2.124350 2.471788 1.078806 8 C 1.332202 2.103432 2.485533 3.382758 3.020801 9 H 2.134273 3.091310 2.795470 3.819713 2.848747 10 H 2.124350 2.471788 3.476662 4.275330 4.092500 6 7 8 9 10 6 H 0.000000 7 H 1.798504 0.000000 8 C 2.848747 4.092500 0.000000 9 H 2.348511 3.868499 1.080998 0.000000 10 H 3.868499 5.166748 1.078806 1.798504 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185997 -0.711308 0.571974 2 1 0 0.464887 -1.112939 1.546342 3 6 0 -0.185997 0.711308 0.571974 4 1 0 -0.464887 1.112939 1.546342 5 6 0 -0.185997 1.498905 -0.502481 6 1 0 0.094862 1.170418 -1.493325 7 1 0 -0.456742 2.542677 -0.469971 8 6 0 0.185997 -1.498905 -0.502481 9 1 0 -0.094862 -1.170418 -1.493325 10 1 0 0.456742 -2.542677 -0.469971 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9096749 5.8164136 4.5928493 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7258522349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.000000 0.000000 -0.020929 Ang= -2.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989845 0.000000 0.000000 0.142154 Ang= 16.34 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.467849624815E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443549 0.002698646 0.001010357 2 1 0.000771849 -0.000178871 0.002447939 3 6 -0.001443549 -0.002698646 0.001010357 4 1 -0.000771849 0.000178871 0.002447939 5 6 0.001947064 0.000663944 -0.003708005 6 1 -0.000390814 -0.000275415 0.000036876 7 1 0.000261570 0.000997822 0.000212832 8 6 -0.001947064 -0.000663944 -0.003708005 9 1 0.000390814 0.000275415 0.000036876 10 1 -0.000261570 -0.000997822 0.000212832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708005 RMS 0.001556235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116346 RMS 0.001291896 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 ITU= 0 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.02070 0.02071 0.02071 0.02076 Eigenvalues --- 0.02086 0.04704 0.07965 0.14325 0.15999 Eigenvalues --- 0.16000 0.16000 0.16317 0.21597 0.22000 Eigenvalues --- 0.33139 0.36963 0.37230 0.37230 0.37230 Eigenvalues --- 0.37300 0.45389 0.49665 3.74011 RFO step: Lambda=-6.81358272D-05 EMin= 1.47542074D-04 Quartic linear search produced a step of 1.05339. Iteration 1 RMS(Cart)= 0.10720731 RMS(Int)= 0.02048856 Iteration 2 RMS(Cart)= 0.03266788 RMS(Int)= 0.00041910 Iteration 3 RMS(Cart)= 0.00059772 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000254 ClnCor: largest displacement from symmetrization is 6.66D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00223 -0.00285 -0.00147 -0.00432 2.05581 R2 2.77874 -0.00119 0.00202 0.00138 0.00340 2.78214 R3 2.51750 0.00412 -0.00278 -0.00424 -0.00702 2.51048 R4 2.06013 0.00223 -0.00285 -0.00147 -0.00432 2.05581 R5 2.51750 0.00412 -0.00278 -0.00424 -0.00702 2.51048 R6 2.04279 0.00008 0.00033 0.00125 0.00157 2.04436 R7 2.03865 0.00101 -0.00111 -0.00027 -0.00138 2.03727 R8 2.04279 0.00008 0.00033 0.00125 0.00157 2.04436 R9 2.03865 0.00101 -0.00111 -0.00027 -0.00138 2.03727 A1 2.00550 -0.00127 0.00325 0.00057 0.00381 2.00931 A2 2.09792 0.00129 -0.00126 0.00482 0.00355 2.10147 A3 2.17970 -0.00002 -0.00201 -0.00539 -0.00741 2.17229 A4 2.00550 -0.00127 0.00325 0.00057 0.00381 2.00931 A5 2.17970 -0.00002 -0.00201 -0.00539 -0.00741 2.17229 A6 2.09792 0.00129 -0.00126 0.00482 0.00355 2.10147 A7 2.16471 -0.00042 0.00139 0.00300 0.00438 2.16909 A8 2.15040 -0.00001 0.00041 0.00313 0.00354 2.15394 A9 1.96799 0.00044 -0.00184 -0.00613 -0.00797 1.96002 A10 2.16471 -0.00042 0.00139 0.00300 0.00438 2.16909 A11 2.15040 -0.00001 0.00041 0.00313 0.00354 2.15394 A12 1.96799 0.00044 -0.00184 -0.00613 -0.00797 1.96002 D1 -0.34191 -0.00031 -0.09920 -0.15294 -0.25214 -0.59404 D2 2.78728 -0.00024 -0.10239 -0.15360 -0.25599 2.53129 D3 2.78728 -0.00024 -0.10239 -0.15360 -0.25599 2.53129 D4 -0.36671 -0.00017 -0.10559 -0.15425 -0.25984 -0.62656 D5 3.12322 0.00021 -0.00501 -0.00068 -0.00569 3.11753 D6 -0.00414 -0.00013 -0.00076 -0.00081 -0.00157 -0.00571 D7 -0.00536 0.00015 -0.00168 0.00005 -0.00164 -0.00699 D8 -3.13272 -0.00019 0.00257 -0.00008 0.00248 -3.13024 D9 -0.00536 0.00015 -0.00168 0.00005 -0.00164 -0.00699 D10 -3.13272 -0.00019 0.00257 -0.00008 0.00248 -3.13024 D11 3.12322 0.00021 -0.00501 -0.00068 -0.00569 3.11753 D12 -0.00414 -0.00013 -0.00076 -0.00081 -0.00157 -0.00571 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.359462 0.001800 NO RMS Displacement 0.137428 0.001200 NO Predicted change in Energy=-1.123716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.161317 -1.103253 -0.100841 2 1 0 -7.083792 -1.642192 0.840987 3 6 0 -6.567632 0.243983 -0.100841 4 1 0 -6.645158 0.782922 0.840987 5 6 0 -5.955589 0.795788 -1.142856 6 1 0 -5.823976 0.309194 -2.100073 7 1 0 -5.517618 1.780648 -1.120924 8 6 0 -7.773360 -1.655058 -1.142856 9 1 0 -7.904974 -1.168464 -2.100073 10 1 0 -8.211332 -2.639918 -1.120924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087890 0.000000 3 C 1.472246 2.170510 0.000000 4 H 2.170510 2.464462 1.087890 0.000000 5 C 2.479100 3.339494 1.328489 2.100311 0.000000 6 H 2.789340 3.747649 2.134058 3.090079 1.081831 7 H 3.472636 4.244741 2.122366 2.473035 1.078076 8 C 1.328489 2.100311 2.479100 3.339494 3.051383 9 H 2.134058 3.090079 2.789340 3.747649 2.928250 10 H 2.122366 2.473035 3.472636 4.244741 4.110101 6 7 8 9 10 6 H 0.000000 7 H 1.793813 0.000000 8 C 2.928250 4.110101 0.000000 9 H 2.552259 3.918605 1.081831 0.000000 10 H 3.918605 5.176630 1.078076 1.793813 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301533 -0.671531 0.555305 2 1 0 0.753721 -0.974832 1.497133 3 6 0 -0.301533 0.671531 0.555305 4 1 0 -0.753721 0.974832 1.497133 5 6 0 -0.301533 1.495598 -0.486710 6 1 0 0.147996 1.267519 -1.443926 7 1 0 -0.739727 2.480358 -0.464778 8 6 0 0.301533 -1.495598 -0.486710 9 1 0 -0.147996 -1.267519 -1.443926 10 1 0 0.739727 -2.480358 -0.464778 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3415261 5.6965088 4.6155137 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7083570279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998755 0.000000 0.000000 -0.049892 Ang= -5.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.46D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.467178422794E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002832079 0.004797429 0.002985689 2 1 0.001447308 -0.000404895 0.003586917 3 6 -0.002832079 -0.004797429 0.002985689 4 1 -0.001447308 0.000404895 0.003586917 5 6 0.004367958 0.001886434 -0.007379551 6 1 -0.000869618 -0.000664718 0.000349178 7 1 0.000360094 0.001600537 0.000457767 8 6 -0.004367958 -0.001886434 -0.007379551 9 1 0.000869618 0.000664718 0.000349178 10 1 -0.000360094 -0.001600537 0.000457767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379551 RMS 0.003015420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008105164 RMS 0.002353087 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.71D-05 DEPred=-1.12D-04 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 4.2426D-01 1.5378D+00 Trust test= 5.97D-01 RLast= 5.13D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.02070 0.02071 0.02071 0.02077 Eigenvalues --- 0.02101 0.04491 0.07949 0.12726 0.15999 Eigenvalues --- 0.16000 0.16000 0.16299 0.21703 0.22000 Eigenvalues --- 0.32262 0.36970 0.37230 0.37230 0.37230 Eigenvalues --- 0.37309 0.45389 0.47828 3.12570 RFO step: Lambda=-8.07332105D-05 EMin= 6.80954298D-04 Quartic linear search produced a step of -0.17177. Iteration 1 RMS(Cart)= 0.00662852 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 ClnCor: largest displacement from symmetrization is 3.18D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00341 0.00074 0.00301 0.00375 2.05957 R2 2.78214 -0.00161 -0.00058 0.00054 -0.00004 2.78210 R3 2.51048 0.00811 0.00121 -0.00099 0.00021 2.51069 R4 2.05581 0.00341 0.00074 0.00301 0.00375 2.05957 R5 2.51048 0.00811 0.00121 -0.00099 0.00021 2.51069 R6 2.04436 -0.00012 -0.00027 0.00062 0.00035 2.04471 R7 2.03727 0.00162 0.00024 0.00102 0.00126 2.03853 R8 2.04436 -0.00012 -0.00027 0.00062 0.00035 2.04471 R9 2.03727 0.00162 0.00024 0.00102 0.00126 2.03853 A1 2.00931 -0.00167 -0.00065 -0.00424 -0.00490 2.00441 A2 2.10147 0.00210 -0.00061 0.00547 0.00486 2.10633 A3 2.17229 -0.00043 0.00127 -0.00117 0.00010 2.17239 A4 2.00931 -0.00167 -0.00065 -0.00424 -0.00490 2.00441 A5 2.17229 -0.00043 0.00127 -0.00117 0.00010 2.17239 A6 2.10147 0.00210 -0.00061 0.00547 0.00486 2.10633 A7 2.16909 -0.00112 -0.00075 -0.00104 -0.00180 2.16729 A8 2.15394 0.00005 -0.00061 -0.00007 -0.00068 2.15326 A9 1.96002 0.00107 0.00137 0.00119 0.00256 1.96258 A10 2.16909 -0.00112 -0.00075 -0.00104 -0.00180 2.16729 A11 2.15394 0.00005 -0.00061 -0.00007 -0.00068 2.15326 A12 1.96002 0.00107 0.00137 0.00119 0.00256 1.96258 D1 -0.59404 -0.00025 0.04331 -0.04255 0.00077 -0.59327 D2 2.53129 -0.00012 0.04397 -0.03807 0.00590 2.53719 D3 2.53129 -0.00012 0.04397 -0.03807 0.00590 2.53719 D4 -0.62656 0.00001 0.04463 -0.03359 0.01103 -0.61553 D5 3.11753 0.00038 0.00098 0.00861 0.00959 3.12712 D6 -0.00571 -0.00010 0.00027 0.00279 0.00307 -0.00264 D7 -0.00699 0.00028 0.00028 0.00399 0.00426 -0.00273 D8 -3.13024 -0.00019 -0.00043 -0.00183 -0.00226 -3.13250 D9 -0.00699 0.00028 0.00028 0.00399 0.00426 -0.00273 D10 -3.13024 -0.00019 -0.00043 -0.00183 -0.00226 -3.13250 D11 3.11753 0.00038 0.00098 0.00861 0.00959 3.12712 D12 -0.00571 -0.00010 0.00027 0.00279 0.00307 -0.00264 Item Value Threshold Converged? Maximum Force 0.008105 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.021745 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-4.404220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.163765 -1.102158 -0.100076 2 1 0 -7.085824 -1.638056 0.845740 3 6 0 -6.565185 0.242888 -0.100076 4 1 0 -6.643125 0.778786 0.845740 5 6 0 -5.956316 0.794956 -1.143954 6 1 0 -5.835483 0.309931 -2.103592 7 1 0 -5.516382 1.779664 -1.121825 8 6 0 -7.772633 -1.654226 -1.143954 9 1 0 -7.893467 -1.169201 -2.103592 10 1 0 -8.212568 -2.638934 -1.121825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089876 0.000000 3 C 1.472224 2.168774 0.000000 4 H 2.168774 2.457052 1.089876 0.000000 5 C 2.479244 3.339793 1.328601 2.104958 0.000000 6 H 2.787903 3.749208 2.133315 3.093650 1.082015 7 H 3.473145 4.244440 2.122649 2.478431 1.078741 8 C 1.328601 2.104958 2.479244 3.339793 3.049180 9 H 2.133315 3.093650 2.787903 3.749208 2.920851 10 H 2.122649 2.478431 3.473145 4.244440 4.108864 6 7 8 9 10 6 H 0.000000 7 H 1.796054 0.000000 8 C 2.920851 4.108864 0.000000 9 H 2.534389 3.912826 1.082015 0.000000 10 H 3.912826 5.176237 1.078741 1.796054 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297181 -0.673457 0.556181 2 1 0 0.746537 -0.975684 1.501997 3 6 0 -0.297181 0.673457 0.556181 4 1 0 -0.746537 0.975684 1.501997 5 6 0 -0.297181 1.495345 -0.487697 6 1 0 0.143298 1.259066 -1.447335 7 1 0 -0.731164 2.482692 -0.465567 8 6 0 0.297181 -1.495345 -0.487697 9 1 0 -0.143298 -1.259066 -1.447335 10 1 0 0.731164 -2.482692 -0.465567 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2928891 5.7059802 4.6158070 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7046817345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001582 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=9.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.466468830476E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003345071 0.004285189 0.003583031 2 1 0.000866681 -0.000223644 0.002511729 3 6 -0.003345071 -0.004285189 0.003583031 4 1 -0.000866681 0.000223644 0.002511729 5 6 0.003907444 0.002261694 -0.006957021 6 1 -0.000538756 -0.000560384 0.000485353 7 1 0.000342285 0.001187970 0.000376909 8 6 -0.003907444 -0.002261694 -0.006957021 9 1 0.000538756 0.000560384 0.000485353 10 1 -0.000342285 -0.001187970 0.000376909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957021 RMS 0.002837772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007689861 RMS 0.002090940 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -7.10D-05 DEPred=-4.40D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 7.1352D-01 7.2787D-02 Trust test= 1.61D+00 RLast= 2.43D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.02068 0.02070 0.02070 0.02071 Eigenvalues --- 0.02203 0.04950 0.08050 0.12138 0.15979 Eigenvalues --- 0.15999 0.16000 0.16000 0.19816 0.22000 Eigenvalues --- 0.33023 0.36946 0.37230 0.37230 0.37230 Eigenvalues --- 0.37314 0.45389 0.45635 1.35737 RFO step: Lambda=-1.60289073D-04 EMin= 5.04335345D-04 Quartic linear search produced a step of 1.63387. Iteration 1 RMS(Cart)= 0.07666096 RMS(Int)= 0.00255367 Iteration 2 RMS(Cart)= 0.00372919 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00001730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 ClnCor: largest displacement from symmetrization is 9.00D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00235 0.00613 0.00003 0.00616 2.06573 R2 2.78210 -0.00127 -0.00007 -0.00046 -0.00053 2.78157 R3 2.51069 0.00769 0.00035 0.00212 0.00247 2.51316 R4 2.05957 0.00235 0.00613 0.00003 0.00616 2.06573 R5 2.51069 0.00769 0.00035 0.00212 0.00247 2.51316 R6 2.04471 -0.00024 0.00057 -0.00010 0.00046 2.04517 R7 2.03853 0.00123 0.00205 0.00015 0.00220 2.04073 R8 2.04471 -0.00024 0.00057 -0.00010 0.00046 2.04517 R9 2.03853 0.00123 0.00205 0.00015 0.00220 2.04073 A1 2.00441 -0.00118 -0.00801 -0.00034 -0.00835 1.99606 A2 2.10633 0.00140 0.00794 0.00680 0.01473 2.12106 A3 2.17239 -0.00023 0.00016 -0.00651 -0.00635 2.16604 A4 2.00441 -0.00118 -0.00801 -0.00034 -0.00835 1.99606 A5 2.17239 -0.00023 0.00016 -0.00651 -0.00635 2.16604 A6 2.10633 0.00140 0.00794 0.00680 0.01473 2.12106 A7 2.16729 -0.00093 -0.00294 -0.00403 -0.00698 2.16031 A8 2.15326 0.00007 -0.00112 -0.00010 -0.00124 2.15202 A9 1.96258 0.00086 0.00418 0.00411 0.00827 1.97085 A10 2.16729 -0.00093 -0.00294 -0.00403 -0.00698 2.16031 A11 2.15326 0.00007 -0.00112 -0.00010 -0.00124 2.15202 A12 1.96258 0.00086 0.00418 0.00411 0.00827 1.97085 D1 -0.59327 -0.00009 0.00126 -0.15447 -0.15317 -0.74644 D2 2.53719 -0.00014 0.00964 -0.15940 -0.14976 2.38743 D3 2.53719 -0.00014 0.00964 -0.15940 -0.14976 2.38743 D4 -0.61553 -0.00020 0.01802 -0.16433 -0.14635 -0.76188 D5 3.12712 0.00005 0.01567 -0.00249 0.01320 3.14032 D6 -0.00264 -0.00008 0.00501 -0.00078 0.00425 0.00161 D7 -0.00273 0.00012 0.00697 0.00276 0.00971 0.00698 D8 -3.13250 -0.00001 -0.00369 0.00447 0.00076 -3.13174 D9 -0.00273 0.00012 0.00697 0.00276 0.00971 0.00698 D10 -3.13250 -0.00001 -0.00369 0.00447 0.00076 -3.13174 D11 3.12712 0.00005 0.01567 -0.00249 0.01320 3.14032 D12 -0.00264 -0.00008 0.00501 -0.00078 0.00425 0.00161 Item Value Threshold Converged? Maximum Force 0.007690 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.204746 0.001800 NO RMS Displacement 0.076929 0.001200 NO Predicted change in Energy=-1.336383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.142931 -1.110896 -0.113695 2 1 0 -6.977477 -1.665723 0.813528 3 6 0 -6.586018 0.251626 -0.113695 4 1 0 -6.751472 0.806453 0.813528 5 6 0 -5.924907 0.786983 -1.135937 6 1 0 -5.739424 0.270969 -2.069002 7 1 0 -5.513932 1.785482 -1.118599 8 6 0 -7.804043 -1.646254 -1.135937 9 1 0 -7.989525 -1.130239 -2.069002 10 1 0 -8.215018 -2.644752 -1.118599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093138 0.000000 3 C 1.471944 2.165458 0.000000 4 H 2.165458 2.482485 1.093138 0.000000 5 C 2.475987 3.305161 1.329908 2.117547 0.000000 6 H 2.775358 3.686805 2.130803 3.101606 1.082259 7 H 3.471668 4.217332 2.124127 2.494618 1.079907 8 C 1.329908 2.117547 2.475987 3.305161 3.074377 9 H 2.130803 3.101606 2.775358 3.686805 2.967997 10 H 2.124127 2.494618 3.471668 4.217332 4.125738 6 7 8 9 10 6 H 0.000000 7 H 1.802182 0.000000 8 C 2.967997 4.125738 0.000000 9 H 2.650725 3.941226 1.082259 0.000000 10 H 3.941226 5.188722 1.079907 1.802182 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354201 -0.645133 0.544429 2 1 0 0.889506 -0.865715 1.471652 3 6 0 -0.354201 0.645133 0.544429 4 1 0 -0.889506 0.865715 1.471652 5 6 0 -0.354201 1.495824 -0.477813 6 1 0 0.163546 1.315233 -1.410877 7 1 0 -0.871545 2.443587 -0.460474 8 6 0 0.354201 -1.495824 -0.477813 9 1 0 -0.163546 -1.315233 -1.410877 10 1 0 0.871545 -2.443587 -0.460474 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5086315 5.6201072 4.6280233 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6525260280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.000000 0.000000 -0.025229 Ang= -2.89 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.29D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464950799050E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002663819 0.002268094 0.002938808 2 1 -0.000095334 -0.000050619 0.000491148 3 6 -0.002663819 -0.002268094 0.002938808 4 1 0.000095334 0.000050619 0.000491148 5 6 0.002330971 0.002024545 -0.004147475 6 1 -0.000063521 -0.000183210 0.000600893 7 1 0.000202068 0.000349385 0.000116626 8 6 -0.002330971 -0.002024545 -0.004147475 9 1 0.000063521 0.000183210 0.000600893 10 1 -0.000202068 -0.000349385 0.000116626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147475 RMS 0.001797008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004745960 RMS 0.001198622 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -1.52D-04 DEPred=-1.34D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 7.1352D-01 9.0648D-01 Trust test= 1.14D+00 RLast= 3.02D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.02067 0.02070 0.02070 0.02070 Eigenvalues --- 0.02229 0.05159 0.07629 0.12024 0.15807 Eigenvalues --- 0.16000 0.16000 0.16000 0.19644 0.22000 Eigenvalues --- 0.33340 0.36949 0.37230 0.37230 0.37230 Eigenvalues --- 0.37386 0.44878 0.45389 1.00112 RFO step: Lambda=-5.10127756D-05 EMin= 6.30181461D-04 Quartic linear search produced a step of 0.24803. Iteration 1 RMS(Cart)= 0.01038745 RMS(Int)= 0.00004932 Iteration 2 RMS(Cart)= 0.00006315 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 ClnCor: largest displacement from symmetrization is 6.28D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06573 0.00043 0.00153 0.00072 0.00225 2.06798 R2 2.78157 -0.00006 -0.00013 -0.00107 -0.00120 2.78037 R3 2.51316 0.00475 0.00061 0.00474 0.00535 2.51852 R4 2.06573 0.00043 0.00153 0.00072 0.00225 2.06798 R5 2.51316 0.00475 0.00061 0.00474 0.00535 2.51852 R6 2.04517 -0.00044 0.00011 -0.00142 -0.00131 2.04386 R7 2.04073 0.00040 0.00055 0.00031 0.00086 2.04158 R8 2.04517 -0.00044 0.00011 -0.00142 -0.00131 2.04386 R9 2.04073 0.00040 0.00055 0.00031 0.00086 2.04158 A1 1.99606 -0.00024 -0.00207 -0.00035 -0.00242 1.99363 A2 2.12106 -0.00003 0.00365 -0.00227 0.00138 2.12244 A3 2.16604 0.00026 -0.00158 0.00260 0.00103 2.16707 A4 1.99606 -0.00024 -0.00207 -0.00035 -0.00242 1.99363 A5 2.16604 0.00026 -0.00158 0.00260 0.00103 2.16707 A6 2.12106 -0.00003 0.00365 -0.00227 0.00138 2.12244 A7 2.16031 -0.00047 -0.00173 -0.00308 -0.00481 2.15550 A8 2.15202 0.00015 -0.00031 -0.00104 -0.00135 2.15067 A9 1.97085 0.00032 0.00205 0.00411 0.00616 1.97701 A10 2.16031 -0.00047 -0.00173 -0.00308 -0.00481 2.15550 A11 2.15202 0.00015 -0.00031 -0.00104 -0.00135 2.15067 A12 1.97085 0.00032 0.00205 0.00411 0.00616 1.97701 D1 -0.74644 0.00015 -0.03799 0.05901 0.02102 -0.72542 D2 2.38743 -0.00003 -0.03715 0.05650 0.01936 2.40679 D3 2.38743 -0.00003 -0.03715 0.05650 0.01936 2.40679 D4 -0.76188 -0.00022 -0.03630 0.05400 0.01770 -0.74419 D5 3.14032 -0.00030 0.00327 -0.00479 -0.00151 3.13882 D6 0.00161 -0.00002 0.00105 -0.00172 -0.00066 0.00094 D7 0.00698 -0.00010 0.00241 -0.00212 0.00029 0.00727 D8 -3.13174 0.00018 0.00019 0.00095 0.00114 -3.13060 D9 0.00698 -0.00010 0.00241 -0.00212 0.00029 0.00727 D10 -3.13174 0.00018 0.00019 0.00095 0.00114 -3.13060 D11 3.14032 -0.00030 0.00327 -0.00479 -0.00151 3.13882 D12 0.00161 -0.00002 0.00105 -0.00172 -0.00066 0.00094 Item Value Threshold Converged? Maximum Force 0.004746 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.027385 0.001800 NO RMS Displacement 0.010389 0.001200 NO Predicted change in Energy=-3.182251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.145149 -1.109642 -0.112119 2 1 0 -6.989183 -1.659822 0.820901 3 6 0 -6.583800 0.250372 -0.112119 4 1 0 -6.739766 0.800552 0.820901 5 6 0 -5.927659 0.789210 -1.139413 6 1 0 -5.753916 0.272858 -2.073747 7 1 0 -5.512929 1.786593 -1.119329 8 6 0 -7.801290 -1.648480 -1.139413 9 1 0 -7.975034 -1.132128 -2.073747 10 1 0 -8.216020 -2.645863 -1.119329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094326 0.000000 3 C 1.471309 2.164186 0.000000 4 H 2.164186 2.472983 1.094326 0.000000 5 C 2.478558 3.311709 1.332741 2.121904 0.000000 6 H 2.773954 3.693253 2.130070 3.103119 1.081566 7 H 3.473728 4.221563 2.126314 2.498379 1.080360 8 C 1.332741 2.121904 2.478558 3.311709 3.074544 9 H 2.130070 3.103119 2.773954 3.693253 2.959098 10 H 2.126314 2.498379 3.473728 4.221563 4.127556 6 7 8 9 10 6 H 0.000000 7 H 1.805653 0.000000 8 C 2.959098 4.127556 0.000000 9 H 2.628184 3.935963 1.081566 0.000000 10 H 3.935963 5.191663 1.080360 1.805653 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347383 -0.648469 0.546639 2 1 0 0.871548 -0.877106 1.479659 3 6 0 -0.347383 0.648469 0.546639 4 1 0 -0.871548 0.877106 1.479659 5 6 0 -0.347383 1.497508 -0.480655 6 1 0 0.161921 1.304078 -1.414989 7 1 0 -0.854959 2.450997 -0.460571 8 6 0 0.347383 -1.497508 -0.480655 9 1 0 -0.161921 -1.304078 -1.414989 10 1 0 0.854959 -2.450997 -0.460571 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4158929 5.6246960 4.6189607 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6263501746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003109 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464608520187E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023844 0.000609334 0.000841434 2 1 -0.000331088 -0.000006927 -0.000287886 3 6 -0.001023844 -0.000609334 0.000841434 4 1 0.000331088 0.000006927 -0.000287886 5 6 0.000332446 0.000632829 -0.000775951 6 1 0.000154522 0.000033490 0.000260602 7 1 0.000050405 -0.000091256 -0.000038200 8 6 -0.000332446 -0.000632829 -0.000775951 9 1 -0.000154522 -0.000033490 0.000260602 10 1 -0.000050405 0.000091256 -0.000038200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023844 RMS 0.000485691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923746 RMS 0.000283750 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.42D-05 DEPred=-3.18D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.2000D+00 1.2479D-01 Trust test= 1.08D+00 RLast= 4.16D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.02070 0.02070 0.02070 0.02075 Eigenvalues --- 0.02245 0.05269 0.07534 0.14071 0.15519 Eigenvalues --- 0.16000 0.16000 0.16000 0.20493 0.22000 Eigenvalues --- 0.34808 0.36706 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.44778 0.45389 0.80058 RFO step: Lambda=-1.50703975D-05 EMin= 6.24024044D-04 Quartic linear search produced a step of 0.08540. Iteration 1 RMS(Cart)= 0.02757880 RMS(Int)= 0.00031975 Iteration 2 RMS(Cart)= 0.00046902 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06798 -0.00029 0.00019 -0.00094 -0.00074 2.06723 R2 2.78037 -0.00008 -0.00010 -0.00030 -0.00040 2.77997 R3 2.51852 0.00092 0.00046 0.00052 0.00097 2.51949 R4 2.06798 -0.00029 0.00019 -0.00094 -0.00074 2.06723 R5 2.51852 0.00092 0.00046 0.00052 0.00097 2.51949 R6 2.04386 -0.00022 -0.00011 -0.00043 -0.00054 2.04333 R7 2.04158 -0.00007 0.00007 -0.00032 -0.00025 2.04134 R8 2.04386 -0.00022 -0.00011 -0.00043 -0.00054 2.04333 R9 2.04158 -0.00007 0.00007 -0.00032 -0.00025 2.04134 A1 1.99363 0.00020 -0.00021 0.00178 0.00157 1.99520 A2 2.12244 -0.00038 0.00012 -0.00016 -0.00004 2.12240 A3 2.16707 0.00018 0.00009 -0.00164 -0.00156 2.16551 A4 1.99363 0.00020 -0.00021 0.00178 0.00157 1.99520 A5 2.16707 0.00018 0.00009 -0.00164 -0.00156 2.16551 A6 2.12244 -0.00038 0.00012 -0.00016 -0.00004 2.12240 A7 2.15550 -0.00003 -0.00041 -0.00074 -0.00115 2.15435 A8 2.15067 0.00008 -0.00012 0.00059 0.00047 2.15114 A9 1.97701 -0.00005 0.00053 0.00014 0.00066 1.97768 A10 2.15550 -0.00003 -0.00041 -0.00074 -0.00115 2.15435 A11 2.15067 0.00008 -0.00012 0.00059 0.00047 2.15114 A12 1.97701 -0.00005 0.00053 0.00014 0.00066 1.97768 D1 -0.72542 0.00009 0.00180 -0.04778 -0.04599 -0.77140 D2 2.40679 -0.00004 0.00165 -0.05075 -0.04909 2.35770 D3 2.40679 -0.00004 0.00165 -0.05075 -0.04909 2.35770 D4 -0.74419 -0.00018 0.00151 -0.05371 -0.05220 -0.79639 D5 3.13882 -0.00025 -0.00013 -0.00464 -0.00477 3.13404 D6 0.00094 -0.00002 -0.00006 -0.00167 -0.00172 -0.00078 D7 0.00727 -0.00011 0.00002 -0.00148 -0.00146 0.00582 D8 -3.13060 0.00013 0.00010 0.00150 0.00159 -3.12901 D9 0.00727 -0.00011 0.00002 -0.00148 -0.00146 0.00582 D10 -3.13060 0.00013 0.00010 0.00150 0.00159 -3.12901 D11 3.13882 -0.00025 -0.00013 -0.00464 -0.00477 3.13404 D12 0.00094 -0.00002 -0.00006 -0.00167 -0.00172 -0.00078 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.073176 0.001800 NO RMS Displacement 0.027614 0.001200 NO Predicted change in Energy=-7.892513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.137180 -1.112763 -0.117857 2 1 0 -6.955881 -1.670165 0.805789 3 6 0 -6.591769 0.253493 -0.117857 4 1 0 -6.773069 0.810895 0.805789 5 6 0 -5.917127 0.788484 -1.135802 6 1 0 -5.715193 0.262527 -2.058712 7 1 0 -5.512535 1.789909 -1.117125 8 6 0 -7.811823 -1.647754 -1.135802 9 1 0 -8.013757 -1.121797 -2.058712 10 1 0 -8.216415 -2.649179 -1.117125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093932 0.000000 3 C 1.471097 2.164753 0.000000 4 H 2.164753 2.487785 1.093932 0.000000 5 C 2.477798 3.300567 1.333256 2.122008 0.000000 6 H 2.771351 3.671508 2.129644 3.102446 1.081281 7 H 3.473256 4.213425 2.126937 2.499003 1.080229 8 C 1.333256 2.122008 2.477798 3.300567 3.086281 9 H 2.129644 3.102446 2.771351 3.671508 2.982749 10 H 2.126937 2.499003 3.473256 4.213425 4.135771 6 7 8 9 10 6 H 0.000000 7 H 1.805699 0.000000 8 C 2.982749 4.135771 0.000000 9 H 2.683235 3.952307 1.081281 0.000000 10 H 3.952307 5.197736 1.080229 1.805699 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365812 -0.638133 0.541610 2 1 0 0.915206 -0.842417 1.465256 3 6 0 -0.365812 0.638133 0.541610 4 1 0 -0.915206 0.842417 1.465256 5 6 0 -0.365812 1.499155 -0.476336 6 1 0 0.171766 1.330577 -1.399245 7 1 0 -0.899074 2.438397 -0.457658 8 6 0 0.365812 -1.499155 -0.476336 9 1 0 -0.171766 -1.330577 -1.399245 10 1 0 0.899074 -2.438397 -0.457658 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5468180 5.5845281 4.6202837 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6077911879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 -0.007889 Ang= -0.90 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=4.57D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464536794540E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185972 0.000135675 0.000131808 2 1 -0.000136409 -0.000017812 -0.000135651 3 6 -0.000185972 -0.000135675 0.000131808 4 1 0.000136409 0.000017812 -0.000135651 5 6 0.000005621 0.000163402 -0.000027492 6 1 0.000041854 0.000051549 0.000061729 7 1 0.000005511 -0.000065421 -0.000030394 8 6 -0.000005621 -0.000163402 -0.000027492 9 1 -0.000041854 -0.000051549 0.000061729 10 1 -0.000005511 0.000065421 -0.000030394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185972 RMS 0.000099544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205053 RMS 0.000080574 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -7.17D-06 DEPred=-7.89D-06 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 1.2000D+00 2.9605D-01 Trust test= 9.09D-01 RLast= 9.87D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.02070 0.02070 0.02071 0.02074 Eigenvalues --- 0.02169 0.04944 0.07464 0.12777 0.15484 Eigenvalues --- 0.15999 0.16000 0.16000 0.20165 0.22000 Eigenvalues --- 0.33444 0.36138 0.37176 0.37230 0.37230 Eigenvalues --- 0.37230 0.44312 0.45389 0.74047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.21037010D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92829 0.07171 Iteration 1 RMS(Cart)= 0.00918829 RMS(Int)= 0.00003612 Iteration 2 RMS(Cart)= 0.00005107 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 6.34D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06723 -0.00013 0.00005 -0.00040 -0.00035 2.06688 R2 2.77997 0.00003 0.00003 -0.00036 -0.00033 2.77964 R3 2.51949 0.00008 -0.00007 0.00045 0.00038 2.51987 R4 2.06723 -0.00013 0.00005 -0.00040 -0.00035 2.06688 R5 2.51949 0.00008 -0.00007 0.00045 0.00038 2.51987 R6 2.04333 -0.00007 0.00004 -0.00029 -0.00025 2.04307 R7 2.04134 -0.00006 0.00002 -0.00018 -0.00017 2.04117 R8 2.04333 -0.00007 0.00004 -0.00029 -0.00025 2.04307 R9 2.04134 -0.00006 0.00002 -0.00018 -0.00017 2.04117 A1 1.99520 0.00007 -0.00011 0.00081 0.00070 1.99590 A2 2.12240 -0.00021 0.00000 -0.00175 -0.00175 2.12065 A3 2.16551 0.00014 0.00011 0.00093 0.00104 2.16655 A4 1.99520 0.00007 -0.00011 0.00081 0.00070 1.99590 A5 2.16551 0.00014 0.00011 0.00093 0.00104 2.16655 A6 2.12240 -0.00021 0.00000 -0.00175 -0.00175 2.12065 A7 2.15435 0.00003 0.00008 0.00021 0.00029 2.15464 A8 2.15114 0.00003 -0.00003 0.00005 0.00002 2.15116 A9 1.97768 -0.00005 -0.00005 -0.00027 -0.00031 1.97736 A10 2.15435 0.00003 0.00008 0.00021 0.00029 2.15464 A11 2.15114 0.00003 -0.00003 0.00005 0.00002 2.15116 A12 1.97768 -0.00005 -0.00005 -0.00027 -0.00031 1.97736 D1 -0.77140 0.00004 0.00330 0.01552 0.01882 -0.75259 D2 2.35770 0.00001 0.00352 0.01434 0.01787 2.37556 D3 2.35770 0.00001 0.00352 0.01434 0.01787 2.37556 D4 -0.79639 -0.00002 0.00374 0.01317 0.01691 -0.77947 D5 3.13404 -0.00005 0.00034 -0.00209 -0.00175 3.13229 D6 -0.00078 0.00000 0.00012 -0.00101 -0.00088 -0.00166 D7 0.00582 -0.00002 0.00010 -0.00086 -0.00075 0.00507 D8 -3.12901 0.00003 -0.00011 0.00023 0.00012 -3.12889 D9 0.00582 -0.00002 0.00010 -0.00086 -0.00075 0.00507 D10 -3.12901 0.00003 -0.00011 0.00023 0.00012 -3.12889 D11 3.13404 -0.00005 0.00034 -0.00209 -0.00175 3.13229 D12 -0.00078 0.00000 0.00012 -0.00101 -0.00088 -0.00166 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.024147 0.001800 NO RMS Displacement 0.009186 0.001200 NO Predicted change in Energy=-1.210186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.139536 -1.111724 -0.116187 2 1 0 -6.968659 -1.667008 0.810497 3 6 0 -6.589414 0.252454 -0.116187 4 1 0 -6.760291 0.807738 0.810497 5 6 0 -5.920645 0.789561 -1.137155 6 1 0 -5.726555 0.266806 -2.063403 7 1 0 -5.512743 1.789527 -1.117459 8 6 0 -7.808305 -1.648831 -1.137155 9 1 0 -8.002395 -1.126076 -2.063403 10 1 0 -8.216206 -2.648797 -1.117459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093747 0.000000 3 C 1.470923 2.164926 0.000000 4 H 2.164926 2.483503 1.093747 0.000000 5 C 2.478499 3.305513 1.333459 2.121010 0.000000 6 H 2.772816 3.679913 2.129878 3.101696 1.081147 7 H 3.473652 4.217149 2.127054 2.497458 1.080141 8 C 1.333459 2.121010 2.478499 3.305513 3.083669 9 H 2.129878 3.101696 2.772816 3.679913 2.976791 10 H 2.127054 2.497458 3.473652 4.217149 4.134284 6 7 8 9 10 6 H 0.000000 7 H 1.805327 0.000000 8 C 2.976791 4.134284 0.000000 9 H 2.668252 3.948913 1.081147 0.000000 10 H 3.948913 5.196868 1.080141 1.805327 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359571 -0.641570 0.543174 2 1 0 0.899514 -0.856050 1.469858 3 6 0 -0.359571 0.641570 0.543174 4 1 0 -0.899514 0.856050 1.469858 5 6 0 -0.359571 1.499321 -0.477794 6 1 0 0.169545 1.323309 -1.404042 7 1 0 -0.883803 2.443512 -0.458098 8 6 0 0.359571 -1.499321 -0.477794 9 1 0 -0.169545 -1.323309 -1.404042 10 1 0 0.883803 -2.443512 -0.458098 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5127181 5.5941365 4.6175052 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6100156531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002785 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.51D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464523089169E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013087 0.000076701 -0.000041672 2 1 -0.000023458 -0.000024416 -0.000017889 3 6 -0.000013087 -0.000076701 -0.000041672 4 1 0.000023458 0.000024416 -0.000017889 5 6 -0.000043639 0.000002139 0.000069035 6 1 0.000014186 0.000015840 0.000003473 7 1 0.000000766 -0.000017026 -0.000012946 8 6 0.000043639 -0.000002139 0.000069035 9 1 -0.000014186 -0.000015840 0.000003473 10 1 -0.000000766 0.000017026 -0.000012946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076701 RMS 0.000033520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059607 RMS 0.000025098 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.37D-06 DEPred=-1.21D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 1.2000D+00 1.0807D-01 Trust test= 1.13D+00 RLast= 3.60D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02070 0.02070 0.02071 0.02076 Eigenvalues --- 0.02168 0.04894 0.07558 0.11698 0.15529 Eigenvalues --- 0.15999 0.16000 0.16000 0.19042 0.22000 Eigenvalues --- 0.33411 0.36230 0.37207 0.37230 0.37230 Eigenvalues --- 0.37230 0.45009 0.45389 0.79384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-3.97907710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15797 -0.14680 -0.01117 Iteration 1 RMS(Cart)= 0.00083566 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.37D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00001 -0.00006 0.00001 -0.00005 2.06683 R2 2.77964 -0.00005 -0.00006 -0.00012 -0.00018 2.77947 R3 2.51987 -0.00006 0.00007 -0.00012 -0.00004 2.51983 R4 2.06688 -0.00001 -0.00006 0.00001 -0.00005 2.06683 R5 2.51987 -0.00006 0.00007 -0.00012 -0.00004 2.51983 R6 2.04307 -0.00001 -0.00005 0.00002 -0.00003 2.04304 R7 2.04117 -0.00002 -0.00003 -0.00002 -0.00005 2.04112 R8 2.04307 -0.00001 -0.00005 0.00002 -0.00003 2.04304 R9 2.04117 -0.00002 -0.00003 -0.00002 -0.00005 2.04112 A1 1.99590 0.00002 0.00013 0.00014 0.00026 1.99616 A2 2.12065 -0.00005 -0.00028 -0.00016 -0.00044 2.12022 A3 2.16655 0.00003 0.00015 0.00003 0.00017 2.16672 A4 1.99590 0.00002 0.00013 0.00014 0.00026 1.99616 A5 2.16655 0.00003 0.00015 0.00003 0.00017 2.16672 A6 2.12065 -0.00005 -0.00028 -0.00016 -0.00044 2.12022 A7 2.15464 0.00002 0.00003 0.00013 0.00016 2.15480 A8 2.15116 0.00001 0.00001 0.00007 0.00008 2.15124 A9 1.97736 -0.00002 -0.00004 -0.00020 -0.00024 1.97712 A10 2.15464 0.00002 0.00003 0.00013 0.00016 2.15480 A11 2.15116 0.00001 0.00001 0.00007 0.00008 2.15124 A12 1.97736 -0.00002 -0.00004 -0.00020 -0.00024 1.97712 D1 -0.75259 0.00000 0.00246 -0.00074 0.00172 -0.75086 D2 2.37556 0.00000 0.00227 -0.00060 0.00168 2.37724 D3 2.37556 0.00000 0.00227 -0.00060 0.00168 2.37724 D4 -0.77947 0.00000 0.00209 -0.00046 0.00163 -0.77784 D5 3.13229 -0.00001 -0.00033 0.00001 -0.00032 3.13197 D6 -0.00166 0.00000 -0.00016 0.00007 -0.00009 -0.00175 D7 0.00507 -0.00001 -0.00013 -0.00014 -0.00028 0.00479 D8 -3.12889 0.00000 0.00004 -0.00008 -0.00005 -3.12894 D9 0.00507 -0.00001 -0.00013 -0.00014 -0.00028 0.00479 D10 -3.12889 0.00000 0.00004 -0.00008 -0.00005 -3.12894 D11 3.13229 -0.00001 -0.00033 0.00001 -0.00032 3.13197 D12 -0.00166 0.00000 -0.00016 0.00007 -0.00009 -0.00175 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-5.516902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.139761 -1.111583 -0.116051 2 1 0 -6.969964 -1.666843 0.810816 3 6 0 -6.589189 0.252313 -0.116051 4 1 0 -6.758986 0.807573 0.810816 5 6 0 -5.920987 0.789680 -1.137223 6 1 0 -5.727398 0.267351 -2.063799 7 1 0 -5.512799 1.789500 -1.117450 8 6 0 -7.807962 -1.648950 -1.137223 9 1 0 -8.001551 -1.126621 -2.063799 10 1 0 -8.216150 -2.648770 -1.117450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093721 0.000000 3 C 1.470830 2.165001 0.000000 4 H 2.165001 2.483393 1.093721 0.000000 5 C 2.478508 3.306011 1.333435 2.120711 0.000000 6 H 2.773076 3.680826 2.129937 3.101519 1.081133 7 H 3.473627 4.217563 2.127054 2.497072 1.080115 8 C 1.333435 2.120711 2.478508 3.306011 3.083439 9 H 2.129937 3.101519 2.773076 3.680826 2.976491 10 H 2.127054 2.497072 3.473627 4.217563 4.134139 6 7 8 9 10 6 H 0.000000 7 H 1.805150 0.000000 8 C 2.976491 4.134139 0.000000 9 H 2.667383 3.948826 1.081133 0.000000 10 H 3.948826 5.196763 1.080115 1.805150 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358903 -0.641891 0.543288 2 1 0 0.898010 -0.857548 1.470154 3 6 0 -0.358903 0.641891 0.543288 4 1 0 -0.898010 0.857548 1.470154 5 6 0 -0.358903 1.499362 -0.477885 6 1 0 0.169453 1.322883 -1.404461 7 1 0 -0.882225 2.444026 -0.458112 8 6 0 0.358903 -1.499362 -0.477885 9 1 0 -0.169453 -1.322883 -1.404461 10 1 0 0.882225 -2.444026 -0.458112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5122169 5.5949635 4.6173172 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108082669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.29D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522486577E-01 A.U. after 8 cycles NFock= 7 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003778 0.000036513 -0.000021885 2 1 0.000002122 -0.000013065 0.000014153 3 6 -0.000003778 -0.000036513 -0.000021885 4 1 -0.000002122 0.000013065 0.000014153 5 6 -0.000002244 -0.000001250 0.000013603 6 1 0.000000270 0.000002157 -0.000003288 7 1 0.000001003 0.000001391 -0.000002583 8 6 0.000002244 0.000001250 0.000013603 9 1 -0.000000270 -0.000002157 -0.000003288 10 1 -0.000001003 -0.000001391 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036513 RMS 0.000012698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022184 RMS 0.000006927 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -6.03D-08 DEPred=-5.52D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.53D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.02070 0.02070 0.02071 0.02097 Eigenvalues --- 0.02169 0.04951 0.07522 0.11104 0.15509 Eigenvalues --- 0.15999 0.16000 0.16000 0.17535 0.22000 Eigenvalues --- 0.34348 0.36200 0.37178 0.37230 0.37230 Eigenvalues --- 0.37230 0.45203 0.45389 0.78398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.80314354D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16654 -0.18654 0.01836 0.00163 Iteration 1 RMS(Cart)= 0.00007019 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.26D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06683 0.00002 0.00000 0.00006 0.00006 2.06689 R2 2.77947 -0.00002 -0.00002 -0.00003 -0.00006 2.77941 R3 2.51983 -0.00001 -0.00002 0.00001 -0.00001 2.51982 R4 2.06683 0.00002 0.00000 0.00006 0.00006 2.06689 R5 2.51983 -0.00001 -0.00002 0.00001 -0.00001 2.51982 R6 2.04304 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.04112 0.00000 0.00000 0.00001 0.00000 2.04112 R8 2.04304 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00000 2.04112 A1 1.99616 0.00000 0.00003 -0.00001 0.00002 1.99618 A2 2.12022 -0.00001 -0.00004 -0.00003 -0.00007 2.12015 A3 2.16672 0.00001 0.00001 0.00004 0.00005 2.16678 A4 1.99616 0.00000 0.00003 -0.00001 0.00002 1.99618 A5 2.16672 0.00001 0.00001 0.00004 0.00005 2.16678 A6 2.12022 -0.00001 -0.00004 -0.00003 -0.00007 2.12015 A7 2.15480 0.00000 0.00002 0.00000 0.00002 2.15482 A8 2.15124 0.00000 0.00001 0.00000 0.00001 2.15125 A9 1.97712 0.00000 -0.00004 0.00000 -0.00004 1.97708 A10 2.15480 0.00000 0.00002 0.00000 0.00002 2.15482 A11 2.15124 0.00000 0.00001 0.00000 0.00001 2.15125 A12 1.97712 0.00000 -0.00004 0.00000 -0.00004 1.97708 D1 -0.75086 0.00000 -0.00001 0.00001 -0.00001 -0.75087 D2 2.37724 0.00000 0.00000 -0.00003 -0.00003 2.37721 D3 2.37724 0.00000 0.00000 -0.00003 -0.00003 2.37721 D4 -0.77784 0.00000 0.00002 -0.00007 -0.00005 -0.77789 D5 3.13197 0.00000 -0.00001 0.00003 0.00002 3.13200 D6 -0.00175 0.00000 0.00001 -0.00001 -0.00001 -0.00176 D7 0.00479 0.00000 -0.00003 0.00007 0.00004 0.00483 D8 -3.12894 0.00000 -0.00001 0.00002 0.00001 -3.12892 D9 0.00479 0.00000 -0.00003 0.00007 0.00004 0.00483 D10 -3.12894 0.00000 -0.00001 0.00002 0.00001 -3.12892 D11 3.13197 0.00000 -0.00001 0.00003 0.00002 3.13200 D12 -0.00175 0.00000 0.00001 -0.00001 -0.00001 -0.00176 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.909874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3718 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4795 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1441 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3718 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1441 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4795 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.4611 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.2569 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2807 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.4611 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.2569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2807 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0213 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 136.2059 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 136.2059 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -44.567 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.4489 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.1003 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.2744 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.2748 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.2744 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -179.2748 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 179.4489 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -0.1003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.139761 -1.111583 -0.116051 2 1 0 -6.969964 -1.666843 0.810816 3 6 0 -6.589189 0.252313 -0.116051 4 1 0 -6.758986 0.807573 0.810816 5 6 0 -5.920987 0.789680 -1.137223 6 1 0 -5.727398 0.267351 -2.063799 7 1 0 -5.512799 1.789500 -1.117450 8 6 0 -7.807962 -1.648950 -1.137223 9 1 0 -8.001551 -1.126621 -2.063799 10 1 0 -8.216150 -2.648770 -1.117450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093721 0.000000 3 C 1.470830 2.165001 0.000000 4 H 2.165001 2.483393 1.093721 0.000000 5 C 2.478508 3.306011 1.333435 2.120711 0.000000 6 H 2.773076 3.680826 2.129937 3.101519 1.081133 7 H 3.473627 4.217563 2.127054 2.497072 1.080115 8 C 1.333435 2.120711 2.478508 3.306011 3.083439 9 H 2.129937 3.101519 2.773076 3.680826 2.976491 10 H 2.127054 2.497072 3.473627 4.217563 4.134139 6 7 8 9 10 6 H 0.000000 7 H 1.805150 0.000000 8 C 2.976491 4.134139 0.000000 9 H 2.667383 3.948826 1.081133 0.000000 10 H 3.948826 5.196763 1.080115 1.805150 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358903 -0.641891 0.543288 2 1 0 0.898010 -0.857548 1.470154 3 6 0 -0.358903 0.641891 0.543288 4 1 0 -0.898010 0.857548 1.470154 5 6 0 -0.358903 1.499362 -0.477885 6 1 0 0.169453 1.322883 -1.404461 7 1 0 -0.882225 2.444026 -0.458112 8 6 0 0.358903 -1.499362 -0.477885 9 1 0 -0.169453 -1.322883 -1.404461 10 1 0 0.882225 -2.444026 -0.458112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5122169 5.5949635 4.6173172 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06359 0.15997 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50838 -0.32406 -0.28405 0.30965 -0.00228 2 1PX -0.05400 -0.05407 0.05738 0.16701 0.19898 3 1PY 0.03998 0.22016 -0.22554 -0.10095 -0.24308 4 1PZ -0.08925 0.10314 -0.23134 0.13397 0.30505 5 2 H 1S 0.18136 -0.13800 -0.19876 0.27757 0.26567 6 3 C 1S 0.50838 0.32406 -0.28405 -0.30965 -0.00228 7 1PX 0.05400 -0.05407 -0.05738 0.16701 -0.19898 8 1PY -0.03998 0.22016 0.22554 -0.10095 0.24308 9 1PZ -0.08925 -0.10314 -0.23134 -0.13397 0.30505 10 4 H 1S 0.18136 0.13800 -0.19876 -0.27757 0.26567 11 5 C 1S 0.36782 0.47758 0.37311 0.22777 0.04134 12 1PX 0.01364 -0.01792 -0.01347 0.07390 -0.19368 13 1PY -0.11812 -0.03547 0.10681 0.15855 0.30443 14 1PZ 0.10338 0.09707 -0.13106 -0.29623 0.14087 15 6 H 1S 0.14537 0.17415 0.22756 0.26516 -0.14754 16 7 H 1S 0.12216 0.21094 0.22885 0.17465 0.25332 17 8 C 1S 0.36782 -0.47758 0.37311 -0.22777 0.04134 18 1PX -0.01364 -0.01792 0.01347 0.07390 0.19368 19 1PY 0.11812 -0.03547 -0.10681 0.15855 -0.30443 20 1PZ 0.10338 -0.09707 -0.13106 0.29623 0.14087 21 9 H 1S 0.14537 -0.17415 0.22756 -0.26516 -0.14754 22 10 H 1S 0.12216 -0.21094 0.22885 -0.17465 0.25332 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41334 1 1 C 1S 0.00866 0.05360 0.08176 0.05077 -0.02542 2 1PX 0.09197 -0.22354 0.22083 -0.22508 0.34688 3 1PY -0.29656 -0.11556 0.13179 0.34972 0.19737 4 1PZ -0.30630 -0.24137 0.20679 -0.14843 -0.32673 5 2 H 1S -0.11289 -0.17837 0.25740 -0.23390 -0.14538 6 3 C 1S 0.00866 -0.05360 -0.08176 0.05077 0.02542 7 1PX -0.09197 -0.22354 0.22083 0.22508 0.34688 8 1PY 0.29656 -0.11556 0.13179 -0.34972 0.19737 9 1PZ -0.30630 0.24137 -0.20679 -0.14843 0.32673 10 4 H 1S -0.11289 0.17837 -0.25740 -0.23390 0.14538 11 5 C 1S -0.01895 -0.01253 0.01538 -0.00805 -0.04584 12 1PX -0.11180 -0.27747 -0.13928 -0.21382 0.36574 13 1PY -0.19845 0.38338 0.15795 0.25909 0.26329 14 1PZ 0.40274 -0.07147 0.38442 0.11569 0.06710 15 6 H 1S -0.27102 -0.09250 -0.31055 -0.21704 0.04649 16 7 H 1S -0.09519 0.32549 0.17135 0.27259 0.01838 17 8 C 1S -0.01895 0.01253 -0.01538 -0.00805 0.04584 18 1PX 0.11180 -0.27747 -0.13928 0.21382 0.36574 19 1PY 0.19845 0.38338 0.15795 -0.25909 0.26329 20 1PZ 0.40274 0.07147 -0.38442 0.11569 -0.06710 21 9 H 1S -0.27102 0.09250 0.31055 -0.21704 -0.04649 22 10 H 1S -0.09519 -0.32549 -0.17135 0.27259 -0.01838 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06359 0.15997 0.19575 1 1 C 1S -0.00548 0.00902 0.00689 0.27191 -0.03594 2 1PX -0.37722 -0.36929 0.44384 -0.28686 -0.17870 3 1PY -0.19287 -0.20489 0.23369 0.51419 -0.10294 4 1PZ 0.11064 0.16869 -0.21614 -0.02101 -0.35063 5 2 H 1S -0.06053 0.04695 0.06007 0.05915 0.39823 6 3 C 1S -0.00548 -0.00902 0.00689 -0.27191 -0.03594 7 1PX 0.37722 -0.36929 -0.44384 -0.28686 0.17870 8 1PY 0.19287 -0.20489 -0.23369 0.51419 0.10294 9 1PZ 0.11064 -0.16869 -0.21614 0.02101 -0.35063 10 4 H 1S -0.06053 -0.04695 0.06007 -0.05915 0.39823 11 5 C 1S 0.02269 0.02397 -0.03302 0.00369 -0.08192 12 1PX 0.45056 0.43615 0.35992 -0.06964 0.08112 13 1PY 0.21391 0.21587 0.22321 0.12077 0.04370 14 1PZ 0.23475 0.23119 0.13208 0.00090 -0.29753 15 6 H 1S -0.00857 0.00158 -0.00258 0.09531 -0.25144 16 7 H 1S -0.01038 -0.00734 0.01033 -0.21659 0.08773 17 8 C 1S 0.02269 -0.02397 -0.03302 -0.00369 -0.08192 18 1PX -0.45056 0.43615 -0.35992 -0.06964 -0.08112 19 1PY -0.21391 0.21587 -0.22321 0.12077 -0.04370 20 1PZ 0.23475 -0.23119 0.13208 -0.00090 -0.29753 21 9 H 1S -0.00857 -0.00158 -0.00258 -0.09531 -0.25144 22 10 H 1S -0.01038 0.00734 0.01033 0.21659 0.08773 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24500 0.39096 0.26640 0.04274 -0.23169 2 1PX -0.06086 0.01380 0.00972 -0.15022 -0.06892 3 1PY -0.06925 -0.15458 -0.18126 0.18622 0.19312 4 1PZ -0.29879 -0.22512 -0.14653 -0.12021 0.03935 5 2 H 1S 0.43693 -0.15068 -0.10883 0.14943 0.18318 6 3 C 1S 0.24500 -0.39096 0.26640 -0.04274 -0.23169 7 1PX -0.06086 0.01380 -0.00972 -0.15022 0.06892 8 1PY -0.06925 -0.15458 0.18126 0.18622 -0.19312 9 1PZ 0.29879 0.22512 -0.14653 0.12021 0.03935 10 4 H 1S -0.43693 0.15068 -0.10883 -0.14943 0.18318 11 5 C 1S -0.07944 0.19045 -0.09231 -0.17758 0.40754 12 1PX -0.12667 -0.04337 -0.17401 0.20918 -0.08916 13 1PY 0.04419 -0.25091 0.40929 -0.32308 0.09712 14 1PZ 0.18269 0.36085 -0.12673 -0.07860 0.09154 15 6 H 1S 0.30261 0.13339 0.13417 -0.08328 -0.15175 16 7 H 1S -0.04514 0.02373 -0.34983 0.45975 -0.39280 17 8 C 1S 0.07944 -0.19045 -0.09231 0.17758 0.40754 18 1PX -0.12667 -0.04337 0.17401 0.20918 0.08916 19 1PY 0.04419 -0.25091 -0.40929 -0.32308 -0.09712 20 1PZ -0.18269 -0.36085 -0.12673 0.07860 0.09154 21 9 H 1S -0.30261 -0.13339 0.13417 0.08328 -0.15175 22 10 H 1S 0.04514 -0.02373 -0.34983 -0.45975 -0.39280 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17940 0.01342 2 1PX -0.13786 0.07075 3 1PY 0.07503 0.04381 4 1PZ -0.15714 0.28344 5 2 H 1S 0.27984 -0.20752 6 3 C 1S -0.17940 -0.01342 7 1PX 0.13786 0.07075 8 1PY -0.07503 0.04381 9 1PZ -0.15714 -0.28344 10 4 H 1S 0.27984 0.20752 11 5 C 1S -0.20109 -0.37794 12 1PX -0.16291 -0.08548 13 1PY 0.03167 0.04345 14 1PZ 0.30198 0.14905 15 6 H 1S 0.42477 0.40843 16 7 H 1S 0.02409 0.16860 17 8 C 1S -0.20109 0.37794 18 1PX 0.16291 -0.08548 19 1PY -0.03167 0.04345 20 1PZ 0.30198 -0.14905 21 9 H 1S 0.42477 -0.40843 22 10 H 1S 0.02409 -0.16860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.02745 0.99418 3 1PY -0.00372 -0.00414 0.97470 4 1PZ 0.05837 0.03765 -0.01622 1.03797 5 2 H 1S 0.56277 0.39373 -0.16341 0.68033 0.85878 6 3 C 1S 0.26144 -0.23853 0.40845 -0.02298 -0.02064 7 1PX 0.23853 0.00532 0.38267 -0.02533 0.00668 8 1PY -0.40845 0.38267 -0.46134 0.01559 0.03316 9 1PZ -0.02298 0.02533 -0.01559 0.09255 0.01341 10 4 H 1S -0.02064 -0.00668 -0.03316 0.01341 -0.00239 11 5 C 1S -0.00453 0.00758 -0.00897 0.00786 0.03270 12 1PX -0.01991 -0.00144 -0.00675 -0.02925 -0.05498 13 1PY 0.01308 -0.03054 0.02012 -0.00724 -0.06005 14 1PZ 0.00050 0.01359 -0.00272 -0.01070 0.00362 15 6 H 1S -0.01915 0.01220 -0.02603 0.00012 0.00639 16 7 H 1S 0.05261 -0.04007 0.06933 -0.00600 -0.01135 17 8 C 1S 0.32541 -0.00246 -0.31528 -0.39595 -0.00798 18 1PX -0.00755 0.68722 0.30469 -0.26385 -0.01120 19 1PY 0.33636 0.30618 -0.00146 -0.50601 -0.00835 20 1PZ 0.38967 -0.26409 -0.49650 -0.19128 -0.02167 21 9 H 1S 0.00428 -0.00017 0.01193 0.01451 0.08890 22 10 H 1S -0.01424 0.00305 -0.00030 0.00992 -0.02232 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX -0.02745 0.99418 8 1PY 0.00372 -0.00414 0.97470 9 1PZ 0.05837 -0.03765 0.01622 1.03797 10 4 H 1S 0.56277 -0.39373 0.16341 0.68033 0.85878 11 5 C 1S 0.32541 0.00246 0.31528 -0.39595 -0.00798 12 1PX 0.00755 0.68722 0.30469 0.26385 0.01120 13 1PY -0.33636 0.30618 -0.00146 0.50601 0.00835 14 1PZ 0.38967 0.26409 0.49650 -0.19128 -0.02167 15 6 H 1S 0.00428 0.00017 -0.01193 0.01451 0.08890 16 7 H 1S -0.01424 -0.00305 0.00030 0.00992 -0.02232 17 8 C 1S -0.00453 -0.00758 0.00897 0.00786 0.03270 18 1PX 0.01991 -0.00144 -0.00675 0.02925 0.05498 19 1PY -0.01308 -0.03054 0.02012 0.00724 0.06005 20 1PZ 0.00050 -0.01359 0.00272 -0.01070 0.00362 21 9 H 1S -0.01915 -0.01220 0.02603 0.00012 0.00639 22 10 H 1S 0.05261 0.04007 -0.06933 -0.00600 -0.01135 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.00223 1.07009 13 1PY 0.04049 -0.03715 1.07591 14 1PZ -0.05134 -0.04180 0.03504 1.06592 15 6 H 1S 0.55357 0.40548 -0.15695 -0.68628 0.84622 16 7 H 1S 0.55679 -0.40227 0.70266 0.04333 -0.00048 17 8 C 1S -0.01061 0.02641 0.02158 0.01819 0.00229 18 1PX -0.02641 -0.12635 -0.04177 -0.08940 0.00411 19 1PY -0.02158 -0.04177 -0.00534 -0.03272 0.01131 20 1PZ 0.01819 0.08940 0.03272 0.04766 -0.00111 21 9 H 1S 0.00229 -0.00411 -0.01131 -0.00111 0.01503 22 10 H 1S 0.00387 -0.00894 -0.00493 -0.00700 -0.00279 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00387 1.11920 18 1PX 0.00894 0.00223 1.07009 19 1PY 0.00493 -0.04049 -0.03715 1.07591 20 1PZ -0.00700 -0.05134 0.04180 -0.03504 1.06592 21 9 H 1S -0.00279 0.55357 -0.40548 0.15695 -0.68628 22 10 H 1S 0.00861 0.55679 0.40227 -0.70266 0.04333 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.99418 3 1PY 0.00000 0.00000 0.97470 4 1PZ 0.00000 0.00000 0.00000 1.03797 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.99418 8 1PY 0.00000 0.00000 0.97470 9 1PZ 0.00000 0.00000 0.00000 1.03797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.07009 13 1PY 0.00000 0.00000 1.07591 14 1PZ 0.00000 0.00000 0.00000 1.06592 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.07009 19 1PY 0.00000 0.00000 0.00000 1.07591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06592 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 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.99418 3 1PY 0.97470 4 1PZ 1.03797 5 2 H 1S 0.85878 6 3 C 1S 1.10586 7 1PX 0.99418 8 1PY 0.97470 9 1PZ 1.03797 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.07009 13 1PY 1.07591 14 1PZ 1.06592 15 6 H 1S 0.84622 16 7 H 1S 0.85116 17 8 C 1S 1.11920 18 1PX 1.07009 19 1PY 1.07591 20 1PZ 1.06592 21 9 H 1S 0.84622 22 10 H 1S 0.85116 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 H 0.000000 0.858777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846220 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851162 0.000000 0.000000 0.000000 8 C 0.000000 4.331122 0.000000 0.000000 9 H 0.000000 0.000000 0.846220 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112718 2 H 0.141223 3 C -0.112718 4 H 0.141223 5 C -0.331122 6 H 0.153780 7 H 0.148838 8 C -0.331122 9 H 0.153780 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028504 3 C 0.028504 5 C -0.028504 8 C -0.028504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.061080826695D+01 E-N=-1.143420080169D+02 KE=-1.311232742064D+01 Symmetry A KE=-7.239480099503D+00 Symmetry B KE=-5.872847321135D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013619 2 O -0.942004 -0.919933 3 O -0.802820 -0.789244 4 O -0.683125 -0.673583 5 O -0.614232 -0.577715 6 O -0.544817 -0.475391 7 O -0.536707 -0.498294 8 O -0.471851 -0.460860 9 O -0.434987 -0.423344 10 O -0.413338 -0.383753 11 O -0.358999 -0.340427 12 V 0.019435 -0.241453 13 V 0.063595 -0.213469 14 V 0.159970 -0.164503 15 V 0.195752 -0.190121 16 V 0.210848 -0.215641 17 V 0.214464 -0.145265 18 V 0.217528 -0.160825 19 V 0.232870 -0.178409 20 V 0.233338 -0.205587 21 V 0.235900 -0.192272 22 V 0.242628 -0.194998 Total kinetic energy from orbitals=-1.311232742064D+01 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RPM6|ZDO|C4H6|CH3114|06-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||butadiene_Pm6_minimum_optfreq||0,1|C,-7.1397607559,-1.111582665 ,-0.1160506214|H,-6.9699638546,-1.666842602,0.8108156949|C,-6.58918868 42,0.2523126313,-0.1160506229|H,-6.7589855846,0.80757257,0.8108156926| C,-5.9209870654,0.7896801085,-1.1372227182|H,-5.7273979844,0.267350844 9,-2.0637989247|H,-5.5127991447,1.7894999449,-1.1174498822|C,-7.807962 3758,-1.648950144,-1.1372227151|H,-8.0015514577,-1.1266208821,-2.06379 89223|H,-8.2161502965,-2.6487699805,-1.1174498768||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0464522|RMSD=6.627e-009|RMSF=1.270e-005|Dipole=0. ,0.,0.0561237|PG=C02 [X(C4H6)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 14:49:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" ----------------------------- butadiene_Pm6_minimum_optfreq ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.1397607559,-1.111582665,-0.1160506214 H,0,-6.9699638546,-1.666842602,0.8108156949 C,0,-6.5891886842,0.2523126313,-0.1160506229 H,0,-6.7589855846,0.80757257,0.8108156926 C,0,-5.9209870654,0.7896801085,-1.1372227182 H,0,-5.7273979844,0.2673508449,-2.0637989247 H,0,-5.5127991447,1.7894999449,-1.1174498822 C,0,-7.8079623758,-1.648950144,-1.1372227151 H,0,-8.0015514577,-1.1266208821,-2.0637989223 H,0,-8.2161502965,-2.6487699805,-1.1174498768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3718 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4795 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 124.1441 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3718 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1441 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4795 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.4611 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 123.2569 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2807 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.4611 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.2569 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2807 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.0213 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 136.2059 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 136.2059 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -44.567 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.4489 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.1003 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.2744 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.2748 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 0.2744 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -179.2748 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 179.4489 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -0.1003 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 -7.139761 -1.111583 -0.116051 2 1 0 -6.969964 -1.666843 0.810816 3 6 0 -6.589189 0.252313 -0.116051 4 1 0 -6.758986 0.807573 0.810816 5 6 0 -5.920987 0.789680 -1.137223 6 1 0 -5.727398 0.267351 -2.063799 7 1 0 -5.512799 1.789500 -1.117450 8 6 0 -7.807962 -1.648950 -1.137223 9 1 0 -8.001551 -1.126621 -2.063799 10 1 0 -8.216150 -2.648770 -1.117450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093721 0.000000 3 C 1.470830 2.165001 0.000000 4 H 2.165001 2.483393 1.093721 0.000000 5 C 2.478508 3.306011 1.333435 2.120711 0.000000 6 H 2.773076 3.680826 2.129937 3.101519 1.081133 7 H 3.473627 4.217563 2.127054 2.497072 1.080115 8 C 1.333435 2.120711 2.478508 3.306011 3.083439 9 H 2.129937 3.101519 2.773076 3.680826 2.976491 10 H 2.127054 2.497072 3.473627 4.217563 4.134139 6 7 8 9 10 6 H 0.000000 7 H 1.805150 0.000000 8 C 2.976491 4.134139 0.000000 9 H 2.667383 3.948826 1.081133 0.000000 10 H 3.948826 5.196763 1.080115 1.805150 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358903 -0.641891 0.543288 2 1 0 0.898010 -0.857548 1.470154 3 6 0 -0.358903 0.641891 0.543288 4 1 0 -0.898010 0.857548 1.470154 5 6 0 -0.358903 1.499362 -0.477885 6 1 0 0.169453 1.322883 -1.404461 7 1 0 -0.882225 2.444026 -0.458112 8 6 0 0.358903 -1.499362 -0.477885 9 1 0 -0.169453 -1.322883 -1.404461 10 1 0 0.882225 -2.444026 -0.458112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5122169 5.5949635 4.6173172 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.678227717619 -1.212997943988 1.026664751440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.696992491787 -1.620531400702 2.778188250289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.678227717619 1.212997943988 1.026664751440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.696992491787 1.620531400702 2.778188250289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.678227717619 2.833384066457 -0.903070841726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.320219484072 2.499885931539 -2.654046113941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.667164452605 4.618540592194 -0.865705594634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.678227717619 -2.833384066457 -0.903070841726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.320219484072 -2.499885931539 -2.654046113941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.667164452605 -4.618540592194 -0.865705594634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6108082669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 1\3\butadiene\butadiene_pm6_minimum_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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) = 0.464522486579E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.42D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.31D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=5.98D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.03D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.16D-09 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06359 0.15997 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50838 -0.32406 -0.28405 0.30965 -0.00228 2 1PX -0.05400 -0.05407 0.05738 0.16701 0.19898 3 1PY 0.03998 0.22016 -0.22554 -0.10095 -0.24308 4 1PZ -0.08925 0.10314 -0.23134 0.13397 0.30505 5 2 H 1S 0.18136 -0.13800 -0.19876 0.27757 0.26567 6 3 C 1S 0.50838 0.32406 -0.28405 -0.30965 -0.00228 7 1PX 0.05400 -0.05407 -0.05738 0.16701 -0.19898 8 1PY -0.03998 0.22016 0.22554 -0.10095 0.24308 9 1PZ -0.08925 -0.10314 -0.23134 -0.13397 0.30505 10 4 H 1S 0.18136 0.13800 -0.19876 -0.27757 0.26567 11 5 C 1S 0.36782 0.47758 0.37311 0.22777 0.04134 12 1PX 0.01364 -0.01792 -0.01347 0.07390 -0.19368 13 1PY -0.11812 -0.03547 0.10681 0.15855 0.30443 14 1PZ 0.10338 0.09707 -0.13106 -0.29623 0.14087 15 6 H 1S 0.14537 0.17415 0.22756 0.26516 -0.14754 16 7 H 1S 0.12216 0.21094 0.22885 0.17465 0.25332 17 8 C 1S 0.36782 -0.47758 0.37311 -0.22777 0.04134 18 1PX -0.01364 -0.01792 0.01347 0.07390 0.19368 19 1PY 0.11812 -0.03547 -0.10681 0.15855 -0.30443 20 1PZ 0.10338 -0.09707 -0.13106 0.29623 0.14087 21 9 H 1S 0.14537 -0.17415 0.22756 -0.26516 -0.14754 22 10 H 1S 0.12216 -0.21094 0.22885 -0.17465 0.25332 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41334 1 1 C 1S 0.00866 0.05360 0.08176 0.05077 -0.02542 2 1PX 0.09197 -0.22354 0.22083 -0.22508 0.34688 3 1PY -0.29656 -0.11556 0.13179 0.34972 0.19737 4 1PZ -0.30630 -0.24137 0.20679 -0.14843 -0.32673 5 2 H 1S -0.11289 -0.17837 0.25740 -0.23390 -0.14538 6 3 C 1S 0.00866 -0.05360 -0.08176 0.05077 0.02542 7 1PX -0.09197 -0.22354 0.22083 0.22508 0.34688 8 1PY 0.29656 -0.11556 0.13179 -0.34972 0.19737 9 1PZ -0.30630 0.24137 -0.20679 -0.14843 0.32673 10 4 H 1S -0.11289 0.17837 -0.25740 -0.23390 0.14538 11 5 C 1S -0.01895 -0.01253 0.01538 -0.00805 -0.04584 12 1PX -0.11180 -0.27747 -0.13928 -0.21382 0.36574 13 1PY -0.19845 0.38338 0.15795 0.25909 0.26329 14 1PZ 0.40274 -0.07147 0.38442 0.11569 0.06710 15 6 H 1S -0.27102 -0.09250 -0.31055 -0.21704 0.04649 16 7 H 1S -0.09519 0.32549 0.17135 0.27259 0.01838 17 8 C 1S -0.01895 0.01253 -0.01538 -0.00805 0.04584 18 1PX 0.11180 -0.27747 -0.13928 0.21382 0.36574 19 1PY 0.19845 0.38338 0.15795 -0.25909 0.26329 20 1PZ 0.40274 0.07147 -0.38442 0.11569 -0.06710 21 9 H 1S -0.27102 0.09250 0.31055 -0.21704 -0.04649 22 10 H 1S -0.09519 -0.32549 -0.17135 0.27259 -0.01838 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06359 0.15997 0.19575 1 1 C 1S -0.00548 0.00902 0.00689 0.27191 -0.03594 2 1PX -0.37722 -0.36929 0.44384 -0.28686 -0.17870 3 1PY -0.19287 -0.20489 0.23369 0.51419 -0.10294 4 1PZ 0.11064 0.16869 -0.21614 -0.02101 -0.35063 5 2 H 1S -0.06053 0.04695 0.06007 0.05915 0.39823 6 3 C 1S -0.00548 -0.00902 0.00689 -0.27191 -0.03594 7 1PX 0.37722 -0.36929 -0.44384 -0.28686 0.17870 8 1PY 0.19287 -0.20489 -0.23369 0.51419 0.10294 9 1PZ 0.11064 -0.16869 -0.21614 0.02101 -0.35063 10 4 H 1S -0.06053 -0.04695 0.06007 -0.05915 0.39823 11 5 C 1S 0.02269 0.02397 -0.03302 0.00369 -0.08192 12 1PX 0.45056 0.43615 0.35992 -0.06964 0.08112 13 1PY 0.21391 0.21587 0.22321 0.12077 0.04370 14 1PZ 0.23475 0.23119 0.13208 0.00090 -0.29753 15 6 H 1S -0.00857 0.00158 -0.00258 0.09531 -0.25144 16 7 H 1S -0.01038 -0.00734 0.01033 -0.21659 0.08773 17 8 C 1S 0.02269 -0.02397 -0.03302 -0.00369 -0.08192 18 1PX -0.45056 0.43615 -0.35992 -0.06964 -0.08112 19 1PY -0.21391 0.21587 -0.22321 0.12077 -0.04370 20 1PZ 0.23475 -0.23119 0.13208 -0.00090 -0.29753 21 9 H 1S -0.00857 -0.00158 -0.00258 -0.09531 -0.25144 22 10 H 1S -0.01038 0.00734 0.01033 0.21659 0.08773 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24500 0.39096 0.26640 0.04274 -0.23169 2 1PX -0.06086 0.01380 0.00972 -0.15022 -0.06892 3 1PY -0.06925 -0.15458 -0.18126 0.18622 0.19312 4 1PZ -0.29879 -0.22512 -0.14653 -0.12021 0.03935 5 2 H 1S 0.43693 -0.15068 -0.10883 0.14943 0.18318 6 3 C 1S 0.24500 -0.39096 0.26640 -0.04274 -0.23169 7 1PX -0.06086 0.01380 -0.00972 -0.15022 0.06892 8 1PY -0.06925 -0.15458 0.18126 0.18622 -0.19312 9 1PZ 0.29879 0.22512 -0.14653 0.12021 0.03935 10 4 H 1S -0.43693 0.15068 -0.10883 -0.14943 0.18318 11 5 C 1S -0.07944 0.19045 -0.09231 -0.17758 0.40754 12 1PX -0.12667 -0.04337 -0.17401 0.20918 -0.08916 13 1PY 0.04419 -0.25091 0.40929 -0.32308 0.09712 14 1PZ 0.18269 0.36085 -0.12673 -0.07860 0.09154 15 6 H 1S 0.30261 0.13339 0.13417 -0.08328 -0.15175 16 7 H 1S -0.04514 0.02373 -0.34983 0.45975 -0.39280 17 8 C 1S 0.07944 -0.19045 -0.09231 0.17758 0.40754 18 1PX -0.12667 -0.04337 0.17401 0.20918 0.08916 19 1PY 0.04419 -0.25091 -0.40929 -0.32308 -0.09712 20 1PZ -0.18269 -0.36085 -0.12673 0.07860 0.09154 21 9 H 1S -0.30261 -0.13339 0.13417 0.08328 -0.15175 22 10 H 1S 0.04514 -0.02373 -0.34983 -0.45975 -0.39280 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17940 0.01342 2 1PX -0.13786 0.07075 3 1PY 0.07503 0.04381 4 1PZ -0.15714 0.28344 5 2 H 1S 0.27984 -0.20752 6 3 C 1S -0.17940 -0.01342 7 1PX 0.13786 0.07075 8 1PY -0.07503 0.04381 9 1PZ -0.15714 -0.28344 10 4 H 1S 0.27984 0.20752 11 5 C 1S -0.20109 -0.37794 12 1PX -0.16291 -0.08548 13 1PY 0.03167 0.04345 14 1PZ 0.30198 0.14905 15 6 H 1S 0.42477 0.40843 16 7 H 1S 0.02409 0.16860 17 8 C 1S -0.20109 0.37794 18 1PX 0.16291 -0.08548 19 1PY -0.03167 0.04345 20 1PZ 0.30198 -0.14905 21 9 H 1S 0.42477 -0.40843 22 10 H 1S 0.02409 -0.16860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.02745 0.99418 3 1PY -0.00372 -0.00414 0.97470 4 1PZ 0.05837 0.03765 -0.01622 1.03797 5 2 H 1S 0.56277 0.39373 -0.16341 0.68033 0.85878 6 3 C 1S 0.26144 -0.23853 0.40845 -0.02298 -0.02064 7 1PX 0.23853 0.00532 0.38267 -0.02533 0.00668 8 1PY -0.40845 0.38267 -0.46134 0.01559 0.03316 9 1PZ -0.02298 0.02533 -0.01559 0.09255 0.01341 10 4 H 1S -0.02064 -0.00668 -0.03316 0.01341 -0.00239 11 5 C 1S -0.00453 0.00758 -0.00897 0.00786 0.03270 12 1PX -0.01991 -0.00144 -0.00675 -0.02925 -0.05498 13 1PY 0.01308 -0.03054 0.02012 -0.00724 -0.06005 14 1PZ 0.00050 0.01359 -0.00272 -0.01070 0.00362 15 6 H 1S -0.01915 0.01220 -0.02603 0.00012 0.00639 16 7 H 1S 0.05261 -0.04007 0.06933 -0.00600 -0.01135 17 8 C 1S 0.32541 -0.00246 -0.31528 -0.39595 -0.00798 18 1PX -0.00755 0.68722 0.30469 -0.26385 -0.01120 19 1PY 0.33636 0.30618 -0.00146 -0.50601 -0.00835 20 1PZ 0.38967 -0.26409 -0.49650 -0.19128 -0.02167 21 9 H 1S 0.00428 -0.00017 0.01193 0.01451 0.08890 22 10 H 1S -0.01424 0.00305 -0.00030 0.00992 -0.02232 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX -0.02745 0.99418 8 1PY 0.00372 -0.00414 0.97470 9 1PZ 0.05837 -0.03765 0.01622 1.03797 10 4 H 1S 0.56277 -0.39373 0.16341 0.68033 0.85878 11 5 C 1S 0.32541 0.00246 0.31528 -0.39595 -0.00798 12 1PX 0.00755 0.68722 0.30469 0.26385 0.01120 13 1PY -0.33636 0.30618 -0.00146 0.50601 0.00835 14 1PZ 0.38967 0.26409 0.49650 -0.19128 -0.02167 15 6 H 1S 0.00428 0.00017 -0.01193 0.01451 0.08890 16 7 H 1S -0.01424 -0.00305 0.00030 0.00992 -0.02232 17 8 C 1S -0.00453 -0.00758 0.00897 0.00786 0.03270 18 1PX 0.01991 -0.00144 -0.00675 0.02925 0.05498 19 1PY -0.01308 -0.03054 0.02012 0.00724 0.06005 20 1PZ 0.00050 -0.01359 0.00272 -0.01070 0.00362 21 9 H 1S -0.01915 -0.01220 0.02603 0.00012 0.00639 22 10 H 1S 0.05261 0.04007 -0.06933 -0.00600 -0.01135 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.00223 1.07009 13 1PY 0.04049 -0.03715 1.07591 14 1PZ -0.05134 -0.04180 0.03504 1.06592 15 6 H 1S 0.55357 0.40548 -0.15695 -0.68628 0.84622 16 7 H 1S 0.55679 -0.40227 0.70266 0.04333 -0.00048 17 8 C 1S -0.01061 0.02641 0.02158 0.01819 0.00229 18 1PX -0.02641 -0.12635 -0.04177 -0.08940 0.00411 19 1PY -0.02158 -0.04177 -0.00534 -0.03272 0.01131 20 1PZ 0.01819 0.08940 0.03272 0.04766 -0.00111 21 9 H 1S 0.00229 -0.00411 -0.01131 -0.00111 0.01503 22 10 H 1S 0.00387 -0.00894 -0.00493 -0.00700 -0.00279 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00387 1.11920 18 1PX 0.00894 0.00223 1.07009 19 1PY 0.00493 -0.04049 -0.03715 1.07591 20 1PZ -0.00700 -0.05134 0.04180 -0.03504 1.06592 21 9 H 1S -0.00279 0.55357 -0.40548 0.15695 -0.68628 22 10 H 1S 0.00861 0.55679 0.40227 -0.70266 0.04333 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.99418 3 1PY 0.00000 0.00000 0.97470 4 1PZ 0.00000 0.00000 0.00000 1.03797 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.99418 8 1PY 0.00000 0.00000 0.97470 9 1PZ 0.00000 0.00000 0.00000 1.03797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.07009 13 1PY 0.00000 0.00000 1.07591 14 1PZ 0.00000 0.00000 0.00000 1.06592 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85116 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.07009 19 1PY 0.00000 0.00000 0.00000 1.07591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06592 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 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.99418 3 1PY 0.97470 4 1PZ 1.03797 5 2 H 1S 0.85878 6 3 C 1S 1.10586 7 1PX 0.99418 8 1PY 0.97470 9 1PZ 1.03797 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.07009 13 1PY 1.07591 14 1PZ 1.06592 15 6 H 1S 0.84622 16 7 H 1S 0.85116 17 8 C 1S 1.11920 18 1PX 1.07009 19 1PY 1.07591 20 1PZ 1.06592 21 9 H 1S 0.84622 22 10 H 1S 0.85116 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 H 0.000000 0.858777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846220 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851162 0.000000 0.000000 0.000000 8 C 0.000000 4.331122 0.000000 0.000000 9 H 0.000000 0.000000 0.846220 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112718 2 H 0.141223 3 C -0.112718 4 H 0.141223 5 C -0.331122 6 H 0.153780 7 H 0.148838 8 C -0.331122 9 H 0.153780 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028504 3 C 0.028504 5 C -0.028504 8 C -0.028504 APT charges: 1 1 C -0.085382 2 H 0.149131 3 C -0.085382 4 H 0.149131 5 C -0.427432 6 H 0.168147 7 H 0.195529 8 C -0.427432 9 H 0.168147 10 H 0.195529 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063749 3 C 0.063749 5 C -0.063756 8 C -0.063756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.061080826695D+01 E-N=-1.143420080156D+02 KE=-1.311232742079D+01 Symmetry A KE=-7.239480099539D+00 Symmetry B KE=-5.872847321250D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013619 2 O -0.942004 -0.919933 3 O -0.802820 -0.789244 4 O -0.683125 -0.673583 5 O -0.614232 -0.577715 6 O -0.544817 -0.475391 7 O -0.536707 -0.498294 8 O -0.471851 -0.460860 9 O -0.434987 -0.423344 10 O -0.413338 -0.383753 11 O -0.358999 -0.340427 12 V 0.019435 -0.241453 13 V 0.063595 -0.213469 14 V 0.159970 -0.164503 15 V 0.195752 -0.190121 16 V 0.210848 -0.215641 17 V 0.214464 -0.145265 18 V 0.217528 -0.160825 19 V 0.232870 -0.178409 20 V 0.233338 -0.205587 21 V 0.235900 -0.192272 22 V 0.242628 -0.194998 Total kinetic energy from orbitals=-1.311232742079D+01 Exact polarizability: 12.842 -8.406 48.583 0.000 0.000 36.607 Approx polarizability: 8.325 -5.256 29.229 0.000 0.000 29.172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2953 -0.2532 -0.0063 0.7104 2.3210 2.3687 Low frequencies --- 77.8480 281.9695 431.3456 Diagonal vibrational polarizability: 4.7884657 2.6600133 2.9966697 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 77.8480 281.9695 431.3456 Red. masses -- 1.6798 2.2356 1.3831 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7315 7.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.06 -0.07 -0.04 -0.08 0.09 -0.03 0.07 2 1 0.37 0.28 -0.17 -0.24 -0.05 0.04 -0.15 -0.18 0.16 3 6 -0.10 -0.05 -0.06 0.07 0.04 -0.08 0.09 -0.03 -0.07 4 1 -0.37 -0.28 -0.17 0.24 0.05 0.04 -0.15 -0.18 -0.16 5 6 0.05 0.09 0.06 -0.08 0.19 0.05 -0.05 0.03 -0.02 6 1 0.32 0.28 0.18 -0.33 0.30 -0.11 0.20 0.35 0.07 7 1 -0.08 0.01 0.05 0.00 0.23 0.35 -0.45 -0.19 -0.02 8 6 -0.05 -0.09 0.06 0.08 -0.19 0.05 -0.05 0.03 0.02 9 1 -0.32 -0.28 0.18 0.33 -0.30 -0.11 0.20 0.35 -0.07 10 1 0.08 -0.01 0.05 0.00 -0.23 0.35 -0.45 -0.19 0.02 4 5 6 B A A Frequencies -- 601.6775 675.2137 915.3706 Red. masses -- 1.7111 1.3262 1.5078 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8405 0.5699 4.9995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.14 -0.10 -0.06 0.02 -0.04 0.07 -0.01 2 1 0.06 0.04 0.12 -0.05 -0.10 -0.01 0.03 -0.01 -0.06 3 6 0.00 -0.09 -0.14 0.10 0.06 0.02 0.04 -0.07 -0.01 4 1 0.06 0.04 -0.12 0.05 0.10 -0.01 -0.03 0.01 -0.06 5 6 0.00 0.05 -0.03 -0.01 0.02 -0.02 0.06 -0.11 -0.01 6 1 -0.34 0.17 -0.24 0.30 0.25 0.12 -0.13 0.33 -0.16 7 1 0.24 0.19 0.38 -0.48 -0.23 -0.17 -0.11 -0.18 0.52 8 6 0.00 0.05 0.03 0.01 -0.02 -0.02 -0.06 0.11 -0.01 9 1 -0.34 0.17 0.24 -0.30 -0.25 0.12 0.13 -0.33 -0.16 10 1 0.24 0.19 -0.38 0.48 0.23 -0.17 0.11 0.18 0.52 7 8 9 B A B Frequencies -- 935.2627 972.9022 1038.6822 Red. masses -- 1.1659 1.3855 1.5462 Frc consts -- 0.6009 0.7727 0.9828 IR Inten -- 28.9954 4.7859 38.7429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.02 -0.09 -0.08 0.05 0.02 -0.07 0.08 2 1 0.46 0.35 -0.19 0.56 0.22 -0.26 0.25 -0.13 -0.08 3 6 -0.07 -0.03 -0.02 0.09 0.08 0.05 0.02 -0.07 -0.08 4 1 0.46 0.35 0.19 -0.56 -0.22 -0.26 0.25 -0.13 0.08 5 6 0.03 0.00 0.00 -0.02 0.01 -0.02 -0.07 0.09 0.03 6 1 0.16 0.20 0.05 -0.19 -0.06 -0.10 0.18 -0.30 0.20 7 1 -0.20 -0.12 0.03 0.07 0.06 0.02 0.16 0.17 -0.42 8 6 0.03 0.00 0.00 0.02 -0.01 -0.02 -0.07 0.09 -0.03 9 1 0.16 0.20 -0.05 0.19 0.06 -0.10 0.18 -0.30 -0.20 10 1 -0.20 -0.12 -0.03 -0.07 -0.06 0.02 0.16 0.17 0.42 10 11 12 A B A Frequencies -- 1045.1549 1046.8520 1136.8213 Red. masses -- 1.3422 1.3380 1.6111 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.0874 134.8142 0.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 0.02 -0.02 -0.12 0.07 -0.06 2 1 0.01 0.03 0.00 0.03 0.03 -0.02 -0.18 0.58 0.11 3 6 -0.03 -0.01 -0.01 0.02 0.02 0.02 0.12 -0.07 -0.06 4 1 -0.01 -0.03 0.00 0.03 0.03 0.02 0.18 -0.58 0.11 5 6 0.10 0.05 0.04 -0.09 -0.06 -0.05 -0.01 -0.02 0.05 6 1 -0.41 -0.22 -0.19 0.40 0.26 0.18 0.08 -0.25 0.12 7 1 -0.39 -0.21 -0.18 0.38 0.20 0.21 0.00 -0.04 -0.04 8 6 -0.10 -0.05 0.04 -0.09 -0.06 0.05 0.01 0.02 0.05 9 1 0.41 0.22 -0.19 0.40 0.26 -0.18 -0.08 0.25 0.12 10 1 0.39 0.21 -0.18 0.38 0.20 -0.21 0.00 0.04 -0.04 13 14 15 B A B Frequencies -- 1259.3054 1285.9136 1328.6394 Red. masses -- 1.1427 1.3866 1.0873 Frc consts -- 1.0677 1.3509 1.1309 IR Inten -- 0.3138 0.2144 10.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 -0.06 0.08 -0.05 -0.01 0.03 0.03 2 1 -0.21 0.56 0.28 0.16 -0.48 -0.29 0.06 -0.12 -0.04 3 6 0.04 -0.03 -0.01 0.06 -0.08 -0.05 -0.01 0.03 -0.03 4 1 -0.21 0.56 -0.28 -0.16 0.48 -0.29 0.06 -0.12 0.04 5 6 -0.03 0.00 0.05 -0.03 0.01 0.06 0.00 0.02 -0.03 6 1 0.05 -0.19 0.12 0.08 -0.32 0.16 0.17 -0.43 0.15 7 1 -0.02 -0.01 0.05 -0.03 -0.02 0.08 -0.16 -0.08 0.46 8 6 -0.03 0.00 -0.05 0.03 -0.01 0.06 0.00 0.02 0.03 9 1 0.05 -0.19 -0.12 -0.08 0.32 0.16 0.17 -0.43 -0.15 10 1 -0.02 -0.01 -0.05 0.03 0.02 0.08 -0.16 -0.08 -0.46 16 17 18 A B A Frequencies -- 1350.4971 1778.3910 1789.3719 Red. masses -- 1.2721 8.4042 9.0925 Frc consts -- 1.3670 15.6603 17.1529 IR Inten -- 24.4832 2.3329 0.9388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.00 -0.02 0.27 0.33 -0.07 0.37 0.28 2 1 0.03 -0.09 -0.06 0.17 -0.19 0.06 0.08 0.04 0.20 3 6 0.04 -0.07 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 4 1 -0.03 0.09 -0.06 0.17 -0.19 -0.06 -0.08 -0.04 0.20 5 6 -0.01 -0.03 0.06 0.00 -0.25 0.30 0.00 0.25 -0.29 6 1 -0.16 0.39 -0.12 -0.13 0.07 0.16 0.10 -0.08 -0.18 7 1 0.19 0.07 -0.49 0.14 -0.17 -0.03 -0.08 0.18 -0.01 8 6 0.01 0.03 0.06 0.00 -0.25 -0.30 0.00 -0.25 -0.29 9 1 0.16 -0.39 -0.12 -0.13 0.07 -0.16 -0.10 0.08 -0.18 10 1 -0.19 -0.07 -0.49 0.14 -0.17 0.03 0.08 -0.18 -0.01 19 20 21 B A B Frequencies -- 2721.6178 2723.6483 2746.6526 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7149 4.7349 4.8129 IR Inten -- 34.5482 0.0589 73.4633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.04 2 1 0.19 -0.08 0.33 0.17 -0.07 0.29 0.29 -0.11 0.50 3 6 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 0.04 4 1 0.19 -0.08 -0.33 -0.17 0.07 0.29 0.29 -0.11 -0.50 5 6 0.03 -0.03 -0.03 -0.03 0.03 0.03 -0.02 0.02 0.02 6 1 -0.21 0.05 0.38 0.21 -0.05 -0.39 0.11 -0.02 -0.21 7 1 -0.18 0.35 -0.02 0.20 -0.38 0.02 0.14 -0.26 0.01 8 6 0.03 -0.03 0.03 0.03 -0.03 0.03 -0.02 0.02 -0.02 9 1 -0.21 0.05 -0.38 -0.21 0.05 -0.39 0.11 -0.02 0.21 10 1 -0.18 0.35 0.02 -0.20 0.38 0.02 0.14 -0.26 -0.01 22 23 24 A B A Frequencies -- 2752.7285 2784.5672 2790.6016 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8454 4.8196 4.8380 IR Inten -- 128.3305 140.8839 74.7684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 -0.12 0.53 0.02 -0.01 0.04 0.01 0.00 0.02 3 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.12 0.53 0.02 -0.01 -0.04 -0.01 0.00 0.02 5 6 0.02 -0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 6 1 -0.10 0.02 0.20 0.24 -0.08 -0.42 -0.24 0.08 0.43 7 1 -0.11 0.22 -0.01 -0.24 0.44 0.01 0.24 -0.44 -0.01 8 6 -0.02 0.02 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 9 1 0.10 -0.02 0.20 0.24 -0.08 0.42 0.24 -0.08 0.43 10 1 0.11 -0.22 -0.01 -0.24 0.44 -0.01 -0.24 0.44 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89378 322.56532 390.86360 X -0.29045 0.00000 0.95689 Y 0.95689 0.00000 0.29045 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03242 0.26852 0.22160 Rotational constants (GHZ): 21.51222 5.59496 4.61732 Zero-point vibrational energy 206182.6 (Joules/Mol) 49.27882 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.01 405.69 620.61 865.68 971.48 (Kelvin) 1317.01 1345.63 1399.79 1494.43 1503.74 1506.18 1635.63 1811.86 1850.14 1911.61 1943.06 2558.70 2574.50 3915.80 3918.72 3951.82 3960.56 4006.37 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= 0.051967 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.098419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.587 10.207 7.865 Vibration 1 0.599 1.964 3.944 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 0.125051D-23 -23.902912 -55.038489 Total V=0 0.165451D+13 12.218669 28.134526 Vib (Bot) 0.434984D-35 -35.361527 -81.422924 Vib (Bot) 1 0.264633D+01 0.422644 0.973173 Vib (Bot) 2 0.681143D+00 -0.166762 -0.383983 Vib (Bot) 3 0.403518D+00 -0.394137 -0.907534 Vib (Bot) 4 0.247744D+00 -0.605997 -1.395359 Vib (V=0) 0.575512D+01 0.760055 1.750090 Vib (V=0) 1 0.319315D+01 0.504219 1.161008 Vib (V=0) 2 0.134496D+01 0.128709 0.296363 Vib (V=0) 3 0.114252D+01 0.057862 0.133233 Vib (V=0) 4 0.105801D+01 0.024491 0.056391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184078D+05 4.265003 9.820532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003778 0.000036511 -0.000021886 2 1 0.000002122 -0.000013065 0.000014153 3 6 -0.000003778 -0.000036511 -0.000021886 4 1 -0.000002122 0.000013065 0.000014153 5 6 -0.000002243 -0.000001251 0.000013604 6 1 0.000000270 0.000002157 -0.000003288 7 1 0.000001003 0.000001391 -0.000002582 8 6 0.000002243 0.000001251 0.000013604 9 1 -0.000000270 -0.000002157 -0.000003288 10 1 -0.000001003 -0.000001391 -0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036511 RMS 0.000012698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022183 RMS 0.000006927 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10541 0.10952 0.11244 0.13357 0.14019 Eigenvalues --- 0.26894 0.26927 0.27512 0.27648 0.28096 Eigenvalues --- 0.28164 0.42680 0.77716 0.78879 Angle between quadratic step and forces= 54.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06683 0.00002 0.00000 0.00009 0.00009 2.06692 R2 2.77947 -0.00002 0.00000 -0.00009 -0.00009 2.77938 R3 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06683 0.00002 0.00000 0.00009 0.00009 2.06692 R5 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R6 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R7 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12022 -0.00001 0.00000 -0.00008 -0.00008 2.12013 A3 2.16672 0.00001 0.00000 0.00007 0.00007 2.16680 A4 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A5 2.16672 0.00001 0.00000 0.00007 0.00007 2.16680 A6 2.12022 -0.00001 0.00000 -0.00008 -0.00008 2.12013 A7 2.15480 0.00000 0.00000 0.00002 0.00002 2.15483 A8 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A9 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 A10 2.15480 0.00000 0.00000 0.00002 0.00002 2.15483 A11 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A12 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 D1 -0.75086 0.00000 0.00000 -0.00015 -0.00015 -0.75101 D2 2.37724 0.00000 0.00000 -0.00014 -0.00014 2.37710 D3 2.37724 0.00000 0.00000 -0.00014 -0.00014 2.37710 D4 -0.77784 0.00000 0.00000 -0.00014 -0.00014 -0.77798 D5 3.13197 0.00000 0.00000 0.00006 0.00006 3.13203 D6 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 D7 0.00479 0.00000 0.00000 0.00005 0.00005 0.00484 D8 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D9 0.00479 0.00000 0.00000 0.00005 0.00005 0.00484 D10 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D11 3.13197 0.00000 0.00000 0.00006 0.00006 3.13203 D12 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.490600D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3718 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4795 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1441 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3718 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1441 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4795 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.4611 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.2569 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2807 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.4611 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.2569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2807 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0213 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 136.2059 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 136.2059 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -44.567 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.4489 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.1003 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.2744 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.2748 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.2744 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -179.2748 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 179.4489 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -0.1003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RPM6|ZDO|C4H6|CH3114|06-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butad iene_Pm6_minimum_optfreq||0,1|C,-7.1397607559,-1.111582665,-0.11605062 14|H,-6.9699638546,-1.666842602,0.8108156949|C,-6.5891886842,0.2523126 313,-0.1160506229|H,-6.7589855846,0.80757257,0.8108156926|C,-5.9209870 654,0.7896801085,-1.1372227182|H,-5.7273979844,0.2673508449,-2.0637989 247|H,-5.5127991447,1.7894999449,-1.1174498822|C,-7.8079623758,-1.6489 50144,-1.1372227151|H,-8.0015514577,-1.1266208821,-2.0637989223|H,-8.2 161502965,-2.6487699805,-1.1174498768||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0464522|RMSD=5.903e-010|RMSF=1.270e-005|ZeroPoint=0.0785308|T hermal=0.0834478|Dipole=0.,0.,0.0561237|DipoleDeriv=-0.0761867,0.08364 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DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 14:49:50 2017.