Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7528. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60628 -1.43138 0. H 0.44016 -1.65469 0. H -1.32131 -2.22738 0. C -1.02912 -0.14383 0. H -2.07556 0.07948 0. C 0. 1.00182 0. C 1.50609 0.68042 0. H 2.22113 1.47642 0. H -0.28847 1.89814 0. H 1.79988 -0.21417 0. 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 0.9416 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8866 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8866 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8866 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8866 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 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 -0.606275 -1.431376 0.000000 2 1 0 0.440163 -1.654686 0.000000 3 1 0 -1.321312 -2.227380 0.000000 4 6 0 -1.029118 -0.143831 0.000000 5 1 0 -2.075556 0.079479 0.000000 6 6 0 0.000000 1.001820 0.000000 7 6 0 1.506088 0.680420 0.000000 8 1 0 2.221125 1.476424 0.000000 9 1 0 -0.288473 1.898142 0.000000 10 1 0 1.799881 -0.214173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055515 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566888 4.055797 2.665832 3.631708 8 H 4.055797 3.602176 5.125136 3.631708 4.518066 9 H 3.344651 3.626775 4.252845 2.172144 2.549745 10 H 2.696511 1.980886 3.714142 2.829873 3.886546 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 0.941600 2.168708 2.544785 0.000000 10 H 2.172144 0.941600 1.742287 2.970370 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606275 -1.431376 0.000000 2 1 0 0.440163 -1.654686 0.000000 3 1 0 -1.321312 -2.227380 0.000000 4 6 0 -1.029118 -0.143831 0.000000 5 1 0 -2.075556 0.079479 0.000000 6 6 0 0.000000 1.001820 0.000000 7 6 0 1.506088 0.680420 0.000000 8 1 0 2.221125 1.476424 0.000000 9 1 0 -0.288473 1.898142 0.000000 10 1 0 1.799881 -0.214173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7055991 5.8446616 4.3941439 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.145693405234 -2.704908961390 0.000000000000 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 0.831787857893 -3.126903572532 0.000000000000 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 H3 Shell 3 S 6 bf 6 - 6 -2.496917410014 -4.209138611989 0.000000000000 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 C4 Shell 4 SP 6 bf 7 - 10 -1.944751034354 -0.271801580797 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.922232297481 0.150193030345 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.893165182484 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.846093892442 1.285807392769 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.197317897223 2.790037043369 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.545135079447 3.586968253088 0.000000000000 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 3.401282314699 -0.404728340682 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1513918538 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state 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= 19 J= 6 Cut=1.00D-07 Err=1.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.108406758791 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.01561 -0.91936 -0.82213 -0.69861 -0.61976 Alpha occ. eigenvalues -- -0.54344 -0.51474 -0.47760 -0.45285 -0.41697 Alpha occ. eigenvalues -- -0.33394 Alpha virt. eigenvalues -- -0.00760 0.05508 0.14622 0.15746 0.20100 Alpha virt. eigenvalues -- 0.21437 0.22624 0.23218 0.23716 0.25329 Alpha virt. eigenvalues -- 0.27079 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01561 -0.91936 -0.82213 -0.69861 -0.61976 1 1 C 1S 0.46253 -0.40321 0.29702 -0.30432 -0.06136 2 1PX -0.02443 0.08111 0.05337 -0.17340 0.38057 3 1PY 0.16069 -0.05085 -0.12207 0.29385 0.22988 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.19974 -0.12642 0.20092 -0.27622 0.18332 6 3 H 1S 0.16899 -0.19690 0.17044 -0.21652 -0.30391 7 4 C 1S 0.53523 -0.24030 -0.25494 0.37708 0.03792 8 1PX 0.09925 0.06814 0.02766 -0.23793 0.42390 9 1PY -0.07444 0.23003 -0.27763 0.04840 0.08917 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.19987 -0.11967 -0.17019 0.33146 -0.23709 12 6 C 1S 0.41620 0.38729 -0.38793 -0.27133 0.03827 13 1PX -0.01643 0.16759 0.26031 -0.05750 -0.04201 14 1PY -0.09818 0.08195 -0.08039 -0.23826 -0.39648 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.29213 0.52846 0.39710 0.18210 -0.07982 17 1PX -0.09164 -0.05346 0.17726 0.21245 -0.16311 18 1PY -0.02210 0.02937 -0.09366 -0.11013 -0.31521 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.10351 0.24570 0.21603 0.12692 -0.26358 21 9 H 1S 0.18429 0.22418 -0.29993 -0.28282 -0.22114 22 10 H 1S 0.16535 0.25587 0.30592 0.19124 0.12716 6 7 8 9 10 O O O O O Eigenvalues -- -0.54344 -0.51474 -0.47760 -0.45285 -0.41697 1 1 C 1S -0.00216 0.04277 0.01976 0.00902 0.00000 2 1PX -0.16608 0.40551 -0.18379 -0.39292 0.00000 3 1PY 0.42269 0.16625 0.33956 -0.13848 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.54354 5 2 H 1S -0.20936 0.25624 -0.16201 -0.28300 0.00000 6 3 H 1S -0.15399 -0.26171 -0.09857 0.29706 0.00000 7 4 C 1S 0.02394 0.06072 -0.06044 0.02118 0.00000 8 1PX 0.21355 0.10563 0.10150 0.45004 0.00000 9 1PY -0.40064 0.03294 -0.38724 0.17604 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.63463 11 5 H 1S -0.20382 -0.03493 -0.18918 -0.31883 0.00000 12 6 C 1S 0.02130 -0.10846 -0.03383 0.07661 0.00000 13 1PX 0.34559 -0.31975 -0.17336 -0.35229 0.00000 14 1PY -0.04979 0.15486 0.41272 -0.28260 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.45629 16 7 C 1S 0.03705 -0.04095 -0.06019 -0.01630 0.00000 17 1PX -0.22454 0.47300 0.20410 0.27306 0.00000 18 1PY 0.41863 0.33322 -0.39034 0.05399 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.30596 20 8 H 1S 0.13630 0.38983 -0.15930 0.16872 0.00000 21 9 H 1S -0.09895 0.11350 0.33112 -0.07903 0.00000 22 10 H 1S -0.31653 -0.12457 0.28404 -0.01029 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.33394 -0.00760 0.05508 0.14622 0.15746 1 1 C 1S 0.00000 0.00000 0.00000 0.00780 -0.03941 2 1PX 0.00000 0.00000 0.00000 0.03650 0.06149 3 1PY 0.00000 0.00000 0.00000 0.09771 -0.04421 4 1PZ -0.45993 0.46269 -0.52816 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05206 -0.05356 6 3 H 1S 0.00000 0.00000 0.00000 0.16747 0.05723 7 4 C 1S 0.00000 0.00000 0.00000 0.31227 0.05575 8 1PX 0.00000 0.00000 0.00000 0.33699 0.16941 9 1PY 0.00000 0.00000 0.00000 0.48451 0.03670 10 1PZ -0.29795 -0.30705 0.64358 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.06676 0.15782 12 6 C 1S 0.00000 0.00000 0.00000 -0.41739 0.24564 13 1PX 0.00000 0.00000 0.00000 0.22835 0.64738 14 1PY 0.00000 0.00000 0.00000 0.47704 -0.04218 15 1PZ 0.52633 -0.54522 -0.46639 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.11402 -0.31399 17 1PX 0.00000 0.00000 0.00000 -0.12508 0.57360 18 1PY 0.00000 0.00000 0.00000 0.08053 -0.13628 19 1PZ 0.65013 0.62800 0.29888 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.13085 -0.01888 21 9 H 1S 0.00000 0.00000 0.00000 0.00144 0.01792 22 10 H 1S 0.00000 0.00000 0.00000 0.04294 -0.02064 16 17 18 19 20 V V V V V Eigenvalues -- 0.20100 0.21437 0.22624 0.23218 0.23716 1 1 C 1S 0.16192 0.14694 -0.27718 -0.47523 -0.26616 2 1PX -0.31456 0.24592 0.02855 0.23197 -0.44738 3 1PY 0.51859 0.37706 0.05873 0.21450 -0.03033 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.31161 -0.28981 0.17356 0.17373 0.54262 6 3 H 1S 0.04389 0.31452 0.25584 0.60287 -0.10262 7 4 C 1S -0.23777 -0.47324 0.14164 0.09021 -0.15483 8 1PX -0.35332 0.20800 -0.01830 -0.11212 0.38957 9 1PY 0.44769 0.09425 -0.04635 -0.20797 -0.09230 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.24943 0.52356 -0.11374 -0.12129 0.41908 12 6 C 1S 0.15088 -0.00353 -0.10482 0.04525 -0.04298 13 1PX 0.06995 -0.11538 0.08301 -0.05990 -0.03513 14 1PY -0.00648 -0.02763 -0.01622 -0.08611 0.05164 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.08959 0.01102 -0.29515 0.09846 -0.06609 17 1PX 0.09071 -0.09141 -0.29018 0.13191 -0.05396 18 1PY 0.00443 -0.07722 -0.39031 0.24377 0.15142 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.01322 0.10828 0.65190 -0.30802 -0.02843 21 9 H 1S -0.13287 -0.01515 0.13092 0.02471 -0.02196 22 10 H 1S 0.03242 -0.04624 -0.06263 0.08347 0.16123 21 22 V V Eigenvalues -- 0.25329 0.27079 1 1 C 1S 0.02082 0.11497 2 1PX -0.11111 0.05683 3 1PY 0.06098 0.00256 4 1PZ 0.00000 0.00000 5 2 H 1S 0.10721 -0.15845 6 3 H 1S -0.03648 -0.03568 7 4 C 1S -0.06944 -0.02638 8 1PX -0.00240 -0.06167 9 1PY 0.09412 0.05879 10 1PZ 0.00000 0.00000 11 5 H 1S 0.01808 -0.03453 12 6 C 1S -0.36366 -0.16590 13 1PX 0.11242 0.09577 14 1PY -0.42186 -0.26096 15 1PZ 0.00000 0.00000 16 7 C 1S 0.24699 -0.38641 17 1PX 0.09796 -0.14092 18 1PY -0.11101 0.39845 19 1PZ 0.00000 0.00000 20 8 H 1S -0.13774 0.05714 21 9 H 1S 0.64748 0.32047 22 10 H 1S -0.33571 0.63979 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12683 2 1PX 0.02359 1.13022 3 1PY -0.06660 0.02236 1.04657 4 1PZ 0.00000 0.00000 0.00000 1.01394 5 2 H 1S 0.56301 0.78581 -0.17348 0.00000 0.84396 6 3 H 1S 0.56517 -0.53654 -0.60066 0.00000 -0.01187 7 4 C 1S 0.30639 -0.14738 0.49127 0.00000 0.00642 8 1PX 0.16633 0.03808 0.23321 0.00000 -0.00250 9 1PY -0.46727 0.22620 -0.54957 0.00000 0.01696 10 1PZ 0.00000 0.00000 0.00000 0.96396 0.00000 11 5 H 1S -0.00768 0.01671 -0.02034 0.00000 0.08088 12 6 C 1S -0.00663 -0.01849 -0.01503 0.00000 -0.02052 13 1PX 0.00240 0.01018 0.02669 0.00000 0.01903 14 1PY 0.01367 0.00287 0.02537 0.00000 0.02045 15 1PZ 0.00000 0.00000 0.00000 0.01188 0.00000 16 7 C 1S -0.02741 -0.02065 -0.00516 0.00000 0.00502 17 1PX 0.00877 -0.01451 0.01300 0.00000 -0.01330 18 1PY 0.01819 0.02637 -0.01220 0.00000 -0.01722 19 1PZ 0.00000 0.00000 0.00000 -0.26542 0.00000 20 8 H 1S 0.01054 0.01007 -0.00112 0.00000 -0.00189 21 9 H 1S 0.03259 -0.00958 0.04262 0.00000 0.00862 22 10 H 1S -0.00190 0.00433 0.01002 0.00000 0.04775 6 7 8 9 10 6 3 H 1S 0.85156 7 4 C 1S -0.01238 1.12240 8 1PX -0.01216 -0.05804 1.04232 9 1PY 0.00153 0.03366 -0.03055 0.97673 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98305 11 5 H 1S -0.01384 0.58559 -0.76459 0.19477 0.00000 12 6 C 1S 0.05255 0.25065 0.32376 0.34113 0.00000 13 1PX -0.04657 -0.29365 -0.24649 -0.36580 0.00000 14 1PY -0.06368 -0.35870 -0.39465 -0.36585 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.26551 16 7 C 1S 0.00786 -0.00907 -0.02207 -0.00897 0.00000 17 1PX 0.00122 0.01865 0.03617 0.03125 0.00000 18 1PY -0.00599 0.01300 -0.00184 0.00976 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00093 20 8 H 1S 0.00274 0.03857 0.04222 0.04220 0.00000 21 9 H 1S -0.01252 -0.02193 -0.02456 -0.02208 0.00000 22 10 H 1S -0.00012 -0.01312 -0.01169 -0.01376 0.00000 11 12 13 14 15 11 5 H 1S 0.85903 12 6 C 1S -0.02945 1.13604 13 1PX 0.01820 -0.01600 0.95404 14 1PY 0.03208 0.03613 -0.02788 1.02688 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97044 16 7 C 1S 0.03461 0.25152 0.44418 -0.11491 0.00000 17 1PX -0.05884 -0.46714 -0.65418 0.19183 0.00000 18 1PY 0.01180 0.09290 0.17451 0.03544 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96358 20 8 H 1S -0.01196 -0.02231 -0.01977 0.01405 0.00000 21 9 H 1S -0.00300 0.63296 -0.23606 0.72190 0.00000 22 10 H 1S 0.00403 -0.00283 -0.02343 0.00154 0.00000 16 17 18 19 20 16 7 C 1S 1.13754 17 1PX 0.04530 1.00956 18 1PY 0.00292 0.02111 1.12636 19 1PZ 0.00000 0.00000 0.00000 1.03257 20 8 H 1S 0.57188 0.50595 0.62410 0.00000 0.85545 21 9 H 1S -0.01520 0.03169 -0.01133 0.00000 -0.00714 22 10 H 1S 0.61224 0.22521 -0.74276 0.00000 -0.00372 21 22 21 9 H 1S 0.88326 22 10 H 1S 0.05184 0.87126 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12683 2 1PX 0.00000 1.13022 3 1PY 0.00000 0.00000 1.04657 4 1PZ 0.00000 0.00000 0.00000 1.01394 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84396 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85156 7 4 C 1S 0.00000 1.12240 8 1PX 0.00000 0.00000 1.04232 9 1PY 0.00000 0.00000 0.00000 0.97673 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98305 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85903 12 6 C 1S 0.00000 1.13604 13 1PX 0.00000 0.00000 0.95404 14 1PY 0.00000 0.00000 0.00000 1.02688 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97044 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.13754 17 1PX 0.00000 1.00956 18 1PY 0.00000 0.00000 1.12636 19 1PZ 0.00000 0.00000 0.00000 1.03257 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85545 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 0.88326 22 10 H 1S 0.00000 0.87126 Gross orbital populations: 1 1 1 C 1S 1.12683 2 1PX 1.13022 3 1PY 1.04657 4 1PZ 1.01394 5 2 H 1S 0.84396 6 3 H 1S 0.85156 7 4 C 1S 1.12240 8 1PX 1.04232 9 1PY 0.97673 10 1PZ 0.98305 11 5 H 1S 0.85903 12 6 C 1S 1.13604 13 1PX 0.95404 14 1PY 1.02688 15 1PZ 0.97044 16 7 C 1S 1.13754 17 1PX 1.00956 18 1PY 1.12636 19 1PZ 1.03257 20 8 H 1S 0.85545 21 9 H 1S 0.88326 22 10 H 1S 0.87126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317552 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843957 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124494 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.087406 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.306028 0.000000 0.000000 0.000000 8 H 0.000000 0.855450 0.000000 0.000000 9 H 0.000000 0.000000 0.883262 0.000000 10 H 0.000000 0.000000 0.000000 0.871261 Mulliken charges: 1 1 C -0.317552 2 H 0.156043 3 H 0.148437 4 C -0.124494 5 H 0.140973 6 C -0.087406 7 C -0.306028 8 H 0.144550 9 H 0.116738 10 H 0.128739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013072 4 C 0.016478 6 C 0.029332 7 C -0.032738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1782 Y= 0.0076 Z= 0.0000 Tot= 0.1784 N-N= 7.015139185380D+01 E-N=-1.133785945475D+02 KE=-1.307737134788D+01 Symmetry A' KE=-1.165395595262D+01 Symmetry A" KE=-1.423415395258D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015613 -0.998650 2 O -0.919362 -0.906153 3 O -0.822129 -0.811716 4 O -0.698611 -0.689519 5 O -0.619763 -0.580922 6 O -0.543437 -0.486795 7 O -0.514736 -0.485418 8 O -0.477600 -0.437433 9 O -0.452848 -0.430371 10 O -0.416968 -0.386711 11 O -0.333935 -0.324996 12 V -0.007602 -0.257803 13 V 0.055085 -0.216370 14 V 0.146218 -0.181226 15 V 0.157464 -0.159642 16 V 0.200997 -0.142976 17 V 0.214374 -0.204027 18 V 0.226241 -0.207097 19 V 0.232177 -0.200275 20 V 0.237157 -0.184844 21 V 0.253290 -0.185439 22 V 0.270787 -0.171675 Total kinetic energy from orbitals=-1.307737134788D+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 -0.013593794 0.031954756 0.000000000 2 1 0.003194302 -0.008888913 0.000000000 3 1 0.001982424 -0.007730737 0.000000000 4 6 0.054935288 0.009089770 0.000000000 5 1 -0.004023900 0.009551270 0.000000000 6 6 0.132848529 -0.131423532 0.000000000 7 6 -0.171940045 0.093295935 0.000000000 8 1 -0.003737739 0.002132915 0.000000000 9 1 -0.022800295 0.068355240 0.000000000 10 1 0.023135230 -0.066336703 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.171940045 RMS 0.054130008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155255049 RMS 0.033982652 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01463 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 0.59627 RFO step: Lambda=-8.96818903D-02 EMin= 2.36823813D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.05872145 RMS(Int)= 0.01098040 Iteration 2 RMS(Cart)= 0.01478811 RMS(Int)= 0.00002608 Iteration 3 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00498 0.00000 0.00684 0.00684 2.02885 R2 2.02201 0.00443 0.00000 0.00608 0.00608 2.02809 R3 2.56096 -0.01720 0.00000 -0.01736 -0.01736 2.54360 R4 2.02201 0.00593 0.00000 0.00815 0.00815 2.03016 R5 2.91018 -0.05367 0.00000 -0.09092 -0.09092 2.81926 R6 2.91018 -0.15526 0.00000 -0.26299 -0.26299 2.64719 R7 1.77937 0.07205 0.00000 0.06670 0.06670 1.84607 R8 2.02201 -0.00091 0.00000 -0.00125 -0.00125 2.02075 R9 1.77937 0.07024 0.00000 0.06503 0.06503 1.84439 A1 2.09242 -0.00989 0.00000 -0.02514 -0.02514 2.06727 A2 2.09836 0.00634 0.00000 0.01613 0.01613 2.11449 A3 2.09241 0.00354 0.00000 0.00901 0.00901 2.10142 A4 2.09836 0.00205 0.00000 0.00845 0.00845 2.10680 A5 2.09241 0.01308 0.00000 0.02682 0.02682 2.11924 A6 2.09242 -0.01514 0.00000 -0.03527 -0.03527 2.05714 A7 2.09241 0.00108 0.00000 0.00221 0.00221 2.09462 A8 2.09836 -0.00122 0.00000 -0.00283 -0.00283 2.09553 A9 2.09242 0.00014 0.00000 0.00062 0.00062 2.09304 A10 2.09242 -0.00643 0.00000 -0.01635 -0.01635 2.07606 A11 2.09836 0.00436 0.00000 0.01108 0.01108 2.10943 A12 2.09241 0.00207 0.00000 0.00528 0.00528 2.09769 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.155255 0.000450 NO RMS Force 0.033983 0.000300 NO Maximum Displacement 0.203012 0.001800 NO RMS Displacement 0.071797 0.001200 NO Predicted change in Energy=-4.290276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577778 -1.424373 0.000000 2 1 0 0.460710 -1.696781 0.000000 3 1 0 -1.311686 -2.207431 0.000000 4 6 0 -0.959010 -0.133476 0.000000 5 1 0 -2.000230 0.131111 0.000000 6 6 0 0.041646 0.973059 0.000000 7 6 0 1.411302 0.679168 0.000000 8 1 0 2.113695 1.485472 0.000000 9 1 0 -0.257176 1.903130 0.000000 10 1 0 1.725050 -0.245039 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073622 0.000000 3 H 1.073220 1.844492 0.000000 4 C 1.346014 2.111759 2.103727 0.000000 5 H 2.107819 3.065521 2.437800 1.074312 0.000000 6 C 2.476159 2.702528 3.456446 1.491888 2.208650 7 C 2.895052 2.559055 3.968264 2.505747 3.455274 8 H 3.963739 3.585958 5.036940 3.473113 4.331129 9 H 3.342912 3.670793 4.243666 2.154143 2.485616 10 H 2.587246 1.925126 3.615625 2.686377 3.744222 6 7 8 9 10 6 C 0.000000 7 C 1.400832 0.000000 8 H 2.134469 1.069337 0.000000 9 H 0.976897 2.069275 2.407378 0.000000 10 H 2.077886 0.976011 1.773616 2.922986 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330478 -0.771559 0.000000 2 1 0 1.740258 0.220783 0.000000 3 1 0 2.007567 -1.604236 0.000000 4 6 0 0.000000 -0.975473 0.000000 5 1 0 -0.402398 -1.971577 0.000000 6 6 0 -0.961696 0.165084 0.000000 7 6 0 -0.486032 1.482685 0.000000 8 1 0 -1.190399 2.287265 0.000000 9 1 0 -1.923537 -0.005763 0.000000 10 1 0 0.472009 1.669111 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2032378 6.2077272 4.6912214 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.1440282485 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.751863 0.000000 0.000000 -0.659319 Ang= -82.50 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=1.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.658141747410E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0050 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 -0.010561681 0.016766851 0.000000000 2 1 0.001817224 -0.007383106 0.000000000 3 1 0.001861355 -0.006251371 0.000000000 4 6 0.022318397 0.000082153 0.000000000 5 1 -0.005696798 0.005687591 0.000000000 6 6 0.066662530 -0.077113020 0.000000000 7 6 -0.084691439 0.062117215 0.000000000 8 1 0.006246037 0.001386248 0.000000000 9 1 -0.023379189 0.055056079 0.000000000 10 1 0.025423565 -0.050348638 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.084691439 RMS 0.031239658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059568523 RMS 0.018016587 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= -4.26D-02 DEPred=-4.29D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01493 Eigenvalues --- 0.02681 0.02681 0.15342 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.20765 0.22028 Eigenvalues --- 0.28324 0.35628 0.37212 0.37230 0.37230 Eigenvalues --- 0.40058 0.53104 0.57357 0.59674 RFO step: Lambda=-1.35286995D-02 EMin= 2.36823813D-03 Quartic linear search produced a step of 0.48033. Iteration 1 RMS(Cart)= 0.09741755 RMS(Int)= 0.00431910 Iteration 2 RMS(Cart)= 0.00458221 RMS(Int)= 0.00001778 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.44D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 0.00363 0.00329 0.00787 0.01116 2.04001 R2 2.02809 0.00329 0.00292 0.00723 0.01015 2.03824 R3 2.54360 -0.00495 -0.00834 -0.00016 -0.00850 2.53509 R4 2.03016 0.00692 0.00391 0.01930 0.02321 2.05337 R5 2.81926 -0.01313 -0.04367 0.02582 -0.01785 2.80141 R6 2.64719 -0.05460 -0.12632 -0.00726 -0.13358 2.51361 R7 1.84607 0.05957 0.03204 0.09565 0.12769 1.97376 R8 2.02075 0.00515 -0.00060 0.02076 0.02016 2.04091 R9 1.84439 0.05585 0.03123 0.08788 0.11911 1.96351 A1 2.06727 -0.00833 -0.01208 -0.03596 -0.04804 2.01924 A2 2.11449 0.00523 0.00775 0.02210 0.02985 2.14434 A3 2.10142 0.00310 0.00433 0.01386 0.01819 2.11961 A4 2.10680 -0.00277 0.00406 -0.02324 -0.01919 2.08762 A5 2.11924 0.01389 0.01288 0.05692 0.06980 2.18904 A6 2.05714 -0.01112 -0.01694 -0.03368 -0.05062 2.00653 A7 2.09462 0.01098 0.00106 0.06678 0.06784 2.16247 A8 2.09553 -0.01049 -0.00136 -0.07348 -0.07483 2.02069 A9 2.09304 -0.00049 0.00030 0.00669 0.00699 2.10003 A10 2.07606 0.00027 -0.00785 0.02488 0.01702 2.09308 A11 2.10943 0.00714 0.00532 0.04534 0.05066 2.16009 A12 2.09769 -0.00741 0.00253 -0.07021 -0.06768 2.03001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.059569 0.000450 NO RMS Force 0.018017 0.000300 NO Maximum Displacement 0.287167 0.001800 NO RMS Displacement 0.097854 0.001200 NO Predicted change in Energy=-1.664484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623569 -1.467470 0.000000 2 1 0 0.386387 -1.848743 0.000000 3 1 0 -1.404342 -2.211617 0.000000 4 6 0 -0.906589 -0.156151 0.000000 5 1 0 -1.943280 0.169371 0.000000 6 6 0 0.092984 0.938603 0.000000 7 6 0 1.408528 0.742049 0.000000 8 1 0 2.079701 1.588179 0.000000 9 1 0 -0.295320 1.908208 0.000000 10 1 0 1.852023 -0.197590 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079527 0.000000 3 H 1.078592 1.827125 0.000000 4 C 1.341514 2.129943 2.114876 0.000000 5 H 2.102591 3.082229 2.441221 1.086597 0.000000 6 C 2.510505 2.802745 3.487960 1.482441 2.176715 7 C 3.001897 2.785134 4.078771 2.483249 3.400378 8 H 4.079787 3.831416 5.155289 3.458413 4.265840 9 H 3.391600 3.818299 4.266484 2.152957 2.395689 10 H 2.782292 2.207804 3.828866 2.758924 3.813002 6 7 8 9 10 6 C 0.000000 7 C 1.330146 0.000000 8 H 2.090214 1.080005 0.000000 9 H 1.044469 2.064709 2.396486 0.000000 10 H 2.094075 1.039042 1.800224 3.007568 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339571 -0.862943 0.000000 2 1 0 1.875696 0.074046 0.000000 3 1 0 1.950943 -1.751529 0.000000 4 6 0 0.000000 -0.935122 0.000000 5 1 0 -0.485302 -1.907324 0.000000 6 6 0 -0.922985 0.224934 0.000000 7 6 0 -0.520951 1.492868 0.000000 8 1 0 -1.250349 2.289353 0.000000 9 1 0 -1.941780 -0.005221 0.000000 10 1 0 0.476978 1.782257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8349296 5.8767119 4.5838021 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8817620388 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000000 0.000000 0.010805 Ang= 1.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 9 Cut=1.00D-07 Err=4.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.496897034097E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0038 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 -0.001162210 0.011456670 0.000000000 2 1 -0.000815210 -0.002303880 0.000000000 3 1 0.001508686 -0.002555805 0.000000000 4 6 0.007477133 -0.002251359 0.000000000 5 1 -0.002675860 0.002820334 0.000000000 6 6 -0.008078644 -0.028369042 0.000000000 7 6 -0.001298432 0.017303440 0.000000000 8 1 0.005295608 -0.000859483 0.000000000 9 1 -0.012555691 0.022887395 0.000000000 10 1 0.012304619 -0.018128271 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028369042 RMS 0.009282488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025914776 RMS 0.007041753 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= -1.61D-02 DEPred=-1.66D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 8.4853D-01 8.4279D-01 Trust test= 9.69D-01 RLast= 2.81D-01 DXMaxT set to 8.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01510 Eigenvalues --- 0.02681 0.02681 0.14448 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16109 0.21670 0.22095 Eigenvalues --- 0.29091 0.35079 0.37212 0.37230 0.37243 Eigenvalues --- 0.39644 0.54242 0.59543 0.70759 RFO step: Lambda=-3.78598707D-03 EMin= 2.36823813D-03 Quartic linear search produced a step of 0.22609. Iteration 1 RMS(Cart)= 0.02734572 RMS(Int)= 0.00044151 Iteration 2 RMS(Cart)= 0.00055830 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.74D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04001 0.00005 0.00252 -0.00017 0.00235 2.04237 R2 2.03824 0.00067 0.00230 0.00175 0.00405 2.04229 R3 2.53509 -0.00655 -0.00192 -0.01594 -0.01787 2.51723 R4 2.05337 0.00340 0.00525 0.00884 0.01409 2.06746 R5 2.80141 -0.00821 -0.00404 -0.04426 -0.04829 2.75311 R6 2.51361 0.01637 -0.03020 0.04414 0.01394 2.52755 R7 1.97376 0.02591 0.02887 0.04621 0.07508 2.04884 R8 2.04091 0.00262 0.00456 0.00531 0.00987 2.05078 R9 1.96351 0.02165 0.02693 0.03871 0.06564 2.02914 A1 2.01924 -0.00363 -0.01086 -0.02146 -0.03232 1.98691 A2 2.14434 0.00136 0.00675 0.00705 0.01380 2.15814 A3 2.11961 0.00227 0.00411 0.01441 0.01852 2.13813 A4 2.08762 0.00238 -0.00434 0.01922 0.01489 2.10250 A5 2.18904 -0.00089 0.01578 -0.01063 0.00515 2.19419 A6 2.00653 -0.00149 -0.01144 -0.00859 -0.02004 1.98649 A7 2.16247 0.00138 0.01534 -0.00191 0.01343 2.17589 A8 2.02069 -0.00380 -0.01692 -0.01522 -0.03214 1.98855 A9 2.10003 0.00242 0.00158 0.01713 0.01871 2.11874 A10 2.09308 0.00415 0.00385 0.02509 0.02894 2.12202 A11 2.16009 0.00125 0.01145 0.00264 0.01410 2.17419 A12 2.03001 -0.00540 -0.01530 -0.02773 -0.04303 1.98698 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025915 0.000450 NO RMS Force 0.007042 0.000300 NO Maximum Displacement 0.108954 0.001800 NO RMS Displacement 0.027603 0.001200 NO Predicted change in Energy=-2.564596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624894 -1.456775 0.000000 2 1 0 0.378919 -1.857314 0.000000 3 1 0 -1.396977 -2.213000 0.000000 4 6 0 -0.899557 -0.153340 0.000000 5 1 0 -1.936676 0.194986 0.000000 6 6 0 0.082498 0.922803 0.000000 7 6 0 1.407920 0.743290 0.000000 8 1 0 2.095219 1.583132 0.000000 9 1 0 -0.352976 1.915705 0.000000 10 1 0 1.893046 -0.214648 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080773 0.000000 3 H 1.080735 1.811165 0.000000 4 C 1.332060 2.130265 2.118873 0.000000 5 H 2.109286 3.094175 2.467726 1.094051 0.000000 6 C 2.482498 2.795875 3.467290 1.456885 2.146341 7 C 2.995433 2.796782 4.075181 2.475560 3.389242 8 H 4.079222 3.844783 5.158105 3.461794 4.264168 9 H 3.383425 3.843350 4.258654 2.140023 2.338584 10 H 2.807651 2.234040 3.849371 2.793276 3.851567 6 7 8 9 10 6 C 0.000000 7 C 1.337523 0.000000 8 H 2.118273 1.085225 0.000000 9 H 1.084201 2.115493 2.470681 0.000000 10 H 2.138195 1.073775 1.809112 3.095645 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330343 -0.859216 0.000000 2 1 0 1.882823 0.069674 0.000000 3 1 0 1.956626 -1.739986 0.000000 4 6 0 0.000000 -0.926821 0.000000 5 1 0 -0.506114 -1.896768 0.000000 6 6 0 -0.909460 0.211334 0.000000 7 6 0 -0.525034 1.492421 0.000000 8 1 0 -1.247157 2.302516 0.000000 9 1 0 -1.958214 -0.063634 0.000000 10 1 0 0.496944 1.821894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7237177 5.9282971 4.6096461 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8360861752 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000934 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=1.19D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.472366079838E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.000212233 -0.004487620 0.000000000 2 1 -0.000284270 -0.000730522 0.000000000 3 1 0.000720249 -0.000866348 0.000000000 4 6 -0.007185073 -0.001188862 0.000000000 5 1 -0.001605193 -0.000578405 0.000000000 6 6 0.008761777 -0.001283026 0.000000000 7 6 -0.001595550 0.008119065 0.000000000 8 1 0.000232649 -0.002298017 0.000000000 9 1 -0.000245109 0.005659340 0.000000000 10 1 0.000988287 -0.002345605 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008761777 RMS 0.002993321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288160 RMS 0.002648453 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.45D-03 DEPred=-2.56D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4174D+00 4.2201D-01 Trust test= 9.57D-01 RLast= 1.41D-01 DXMaxT set to 8.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01532 Eigenvalues --- 0.02681 0.02681 0.12903 0.16000 0.16000 Eigenvalues --- 0.16053 0.16101 0.16719 0.21242 0.22248 Eigenvalues --- 0.30069 0.35919 0.37223 0.37231 0.37619 Eigenvalues --- 0.38837 0.56854 0.59696 0.69941 RFO step: Lambda=-7.44080707D-04 EMin= 2.36823813D-03 Quartic linear search produced a step of -0.01042. Iteration 1 RMS(Cart)= 0.01563411 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00004961 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.17D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04237 0.00001 -0.00002 0.00064 0.00062 2.04298 R2 2.04229 0.00009 -0.00004 0.00112 0.00108 2.04337 R3 2.51723 0.00609 0.00019 0.00799 0.00817 2.52540 R4 2.06746 0.00134 -0.00015 0.00624 0.00609 2.07355 R5 2.75311 0.01129 0.00050 0.02962 0.03013 2.78324 R6 2.52755 -0.00084 -0.00015 -0.00871 -0.00885 2.51870 R7 2.04884 0.00528 -0.00078 0.02372 0.02294 2.07178 R8 2.05078 -0.00163 -0.00010 -0.00282 -0.00293 2.04785 R9 2.02914 0.00254 -0.00068 0.01744 0.01675 2.04589 A1 1.98691 -0.00130 0.00034 -0.01411 -0.01378 1.97313 A2 2.15814 0.00030 -0.00014 0.00458 0.00444 2.16258 A3 2.13813 0.00100 -0.00019 0.00953 0.00934 2.14747 A4 2.10250 -0.00102 -0.00016 -0.00405 -0.00421 2.09830 A5 2.19419 -0.00015 -0.00005 0.00103 0.00097 2.19516 A6 1.98649 0.00117 0.00021 0.00303 0.00323 1.98973 A7 2.17589 0.00184 -0.00014 0.01086 0.01072 2.18661 A8 1.98855 0.00118 0.00033 0.00364 0.00397 1.99253 A9 2.11874 -0.00302 -0.00019 -0.01450 -0.01469 2.10405 A10 2.12202 0.00236 -0.00030 0.01918 0.01888 2.14090 A11 2.17419 -0.00136 -0.00015 -0.00597 -0.00612 2.16807 A12 1.98698 -0.00100 0.00045 -0.01321 -0.01276 1.97421 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011288 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.034501 0.001800 NO RMS Displacement 0.015618 0.001200 NO Predicted change in Energy=-3.735881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634112 -1.467294 0.000000 2 1 0 0.366930 -1.875571 0.000000 3 1 0 -1.401912 -2.228677 0.000000 4 6 0 -0.905537 -0.158763 0.000000 5 1 0 -1.946079 0.189497 0.000000 6 6 0 0.089639 0.926984 0.000000 7 6 0 1.411897 0.759378 0.000000 8 1 0 2.106856 1.590876 0.000000 9 1 0 -0.344519 1.933694 0.000000 10 1 0 1.903360 -0.205285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081099 0.000000 3 H 1.081305 1.803742 0.000000 4 C 1.336385 2.136961 2.128598 0.000000 5 H 2.113342 3.100729 2.478646 1.097276 0.000000 6 C 2.501276 2.816239 3.490404 1.472828 2.165187 7 C 3.023942 2.834592 4.104387 2.492686 3.405990 8 H 4.106740 3.878608 5.186563 3.483640 4.288373 9 H 3.413296 3.875134 4.294580 2.166361 2.367957 10 H 2.833978 2.269465 3.875427 2.809282 3.869629 6 7 8 9 10 6 C 0.000000 7 C 1.332838 0.000000 8 H 2.123656 1.083677 0.000000 9 H 1.096339 2.112821 2.475229 0.000000 10 H 2.138133 1.082641 1.807652 3.102932 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335206 -0.876919 0.000000 2 1 0 1.900083 0.044867 0.000000 3 1 0 1.962316 -1.757802 0.000000 4 6 0 0.000000 -0.933031 0.000000 5 1 0 -0.512043 -1.903508 0.000000 6 6 0 -0.910408 0.224717 0.000000 7 6 0 -0.531054 1.502429 0.000000 8 1 0 -1.239142 2.322775 0.000000 9 1 0 -1.974103 -0.040822 0.000000 10 1 0 0.500421 1.831321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802276 5.8184879 4.5456896 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6269014672 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002430 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=6.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469668717567E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.000229980 0.001981325 0.000000000 2 1 -0.000223753 0.000343849 0.000000000 3 1 0.000293715 0.000508116 0.000000000 4 6 0.000473082 0.000931708 0.000000000 5 1 0.001245374 -0.000464045 0.000000000 6 6 -0.004899649 -0.002522375 0.000000000 7 6 0.003840916 0.000538831 0.000000000 8 1 -0.000509286 -0.001311951 0.000000000 9 1 0.000397037 -0.000942137 0.000000000 10 1 -0.000847416 0.000936678 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899649 RMS 0.001383025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797227 RMS 0.001095837 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.70D-04 DEPred=-3.74D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 1.4174D+00 1.6800D-01 Trust test= 7.22D-01 RLast= 5.60D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01527 Eigenvalues --- 0.02681 0.02681 0.12292 0.16000 0.16003 Eigenvalues --- 0.16063 0.16145 0.16378 0.21191 0.22377 Eigenvalues --- 0.32979 0.36808 0.37220 0.37231 0.37513 Eigenvalues --- 0.40727 0.59527 0.62933 0.68090 RFO step: Lambda=-4.25738357D-05 EMin= 2.36823813D-03 Quartic linear search produced a step of -0.21359. Iteration 1 RMS(Cart)= 0.00747791 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.72D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04298 -0.00034 -0.00013 -0.00062 -0.00075 2.04223 R2 2.04337 -0.00057 -0.00023 -0.00105 -0.00128 2.04209 R3 2.52540 -0.00271 -0.00175 -0.00111 -0.00286 2.52254 R4 2.07355 -0.00133 -0.00130 -0.00176 -0.00307 2.07049 R5 2.78324 -0.00380 -0.00644 -0.00118 -0.00762 2.77563 R6 2.51870 0.00244 0.00189 0.00237 0.00426 2.52296 R7 2.07178 -0.00102 -0.00490 0.00158 -0.00332 2.06846 R8 2.04785 -0.00133 0.00062 -0.00395 -0.00333 2.04452 R9 2.04589 -0.00122 -0.00358 0.00011 -0.00347 2.04243 A1 1.97313 0.00026 0.00294 -0.00119 0.00176 1.97489 A2 2.16258 -0.00021 -0.00095 -0.00028 -0.00123 2.16135 A3 2.14747 -0.00005 -0.00199 0.00147 -0.00053 2.14694 A4 2.09830 0.00076 0.00090 0.00108 0.00198 2.10028 A5 2.19516 -0.00160 -0.00021 -0.00541 -0.00562 2.18955 A6 1.98973 0.00085 -0.00069 0.00433 0.00364 1.99336 A7 2.18661 -0.00026 -0.00229 0.00129 -0.00100 2.18561 A8 1.99253 0.00012 -0.00085 0.00268 0.00183 1.99436 A9 2.10405 0.00014 0.00314 -0.00397 -0.00083 2.10321 A10 2.14090 0.00084 -0.00403 0.00749 0.00346 2.14436 A11 2.16807 -0.00076 0.00131 -0.00566 -0.00435 2.16372 A12 1.97421 -0.00008 0.00273 -0.00183 0.00090 1.97511 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003797 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.021820 0.001800 NO RMS Displacement 0.007479 0.001200 NO Predicted change in Energy=-4.226065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630175 -1.461967 0.000000 2 1 0 0.372953 -1.864024 0.000000 3 1 0 -1.394212 -2.226165 0.000000 4 6 0 -0.907602 -0.156241 0.000000 5 1 0 -1.947592 0.188544 0.000000 6 6 0 0.085705 0.925752 0.000000 7 6 0 1.409896 0.755495 0.000000 8 1 0 2.108069 1.581991 0.000000 9 1 0 -0.345121 1.931983 0.000000 10 1 0 1.894602 -0.210529 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080702 0.000000 3 H 1.080626 1.803890 0.000000 4 C 1.334873 2.134560 2.126353 0.000000 5 H 2.111818 3.098059 2.477307 1.095654 0.000000 6 C 2.492727 2.804525 3.482059 1.468798 2.162816 7 C 3.013143 2.817292 4.093082 2.490394 3.405020 8 H 4.094345 3.858192 5.173783 3.480764 4.288366 9 H 3.405899 3.863327 4.288448 2.162651 2.368014 10 H 2.817906 2.247101 3.857342 2.802729 3.862863 6 7 8 9 10 6 C 0.000000 7 C 1.335091 0.000000 8 H 2.126171 1.081915 0.000000 9 H 1.094583 2.112868 2.478031 0.000000 10 H 2.136174 1.080806 1.805185 3.099470 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333254 -0.868348 0.000000 2 1 0 1.890088 0.057855 0.000000 3 1 0 1.965877 -1.744442 0.000000 4 6 0 0.000000 -0.934069 0.000000 5 1 0 -0.506170 -1.905794 0.000000 6 6 0 -0.909803 0.219025 0.000000 7 6 0 -0.530622 1.499138 0.000000 8 1 0 -1.235245 2.320142 0.000000 9 1 0 -1.971847 -0.045880 0.000000 10 1 0 0.500319 1.823642 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7227390 5.8576127 4.5667484 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6905448631 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001189 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 9 Cut=1.00D-07 Err=3.62D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469180548743E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.000154621 -0.000365035 0.000000000 2 1 0.000003543 -0.000001620 0.000000000 3 1 0.000106276 0.000045755 0.000000000 4 6 -0.000615999 0.000890794 0.000000000 5 1 0.000393934 -0.000169591 0.000000000 6 6 -0.000357981 -0.000732868 0.000000000 7 6 0.000641322 0.000848491 0.000000000 8 1 -0.000291119 -0.000628867 0.000000000 9 1 0.000154367 -0.000010115 0.000000000 10 1 -0.000188964 0.000123055 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890794 RMS 0.000359581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668266 RMS 0.000208819 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 Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.88D-05 DEPred=-4.23D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.4174D+00 4.4535D-02 Trust test= 1.16D+00 RLast= 1.48D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.11954 0.14911 0.16000 Eigenvalues --- 0.16004 0.16115 0.16163 0.20843 0.21520 Eigenvalues --- 0.32002 0.35117 0.36972 0.37232 0.37389 Eigenvalues --- 0.38844 0.59489 0.64922 0.72434 RFO step: Lambda=-4.72825281D-06 EMin= 2.36823813D-03 Quartic linear search produced a step of 0.17032. Iteration 1 RMS(Cart)= 0.00238735 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04223 0.00000 -0.00013 0.00011 -0.00002 2.04221 R2 2.04209 -0.00011 -0.00022 -0.00018 -0.00040 2.04169 R3 2.52254 0.00037 -0.00049 0.00136 0.00087 2.52342 R4 2.07049 -0.00043 -0.00052 -0.00093 -0.00145 2.06903 R5 2.77563 -0.00032 -0.00130 0.00012 -0.00118 2.77445 R6 2.52296 0.00012 0.00073 -0.00021 0.00052 2.52348 R7 2.06846 -0.00007 -0.00057 0.00053 -0.00003 2.06843 R8 2.04452 -0.00067 -0.00057 -0.00184 -0.00241 2.04211 R9 2.04243 -0.00019 -0.00059 0.00020 -0.00039 2.04203 A1 1.97489 -0.00003 0.00030 -0.00068 -0.00038 1.97451 A2 2.16135 -0.00003 -0.00021 0.00002 -0.00019 2.16116 A3 2.14694 0.00006 -0.00009 0.00066 0.00057 2.14751 A4 2.10028 0.00016 0.00034 0.00053 0.00087 2.10114 A5 2.18955 -0.00041 -0.00096 -0.00153 -0.00249 2.18706 A6 1.99336 0.00024 0.00062 0.00100 0.00162 1.99498 A7 2.18561 0.00011 -0.00017 0.00088 0.00071 2.18633 A8 1.99436 0.00009 0.00031 0.00065 0.00096 1.99532 A9 2.10321 -0.00020 -0.00014 -0.00154 -0.00168 2.10153 A10 2.14436 0.00033 0.00059 0.00233 0.00292 2.14728 A11 2.16372 -0.00028 -0.00074 -0.00169 -0.00243 2.16129 A12 1.97511 -0.00005 0.00015 -0.00064 -0.00049 1.97462 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.006190 0.001800 NO RMS Displacement 0.002388 0.001200 NO Predicted change in Energy=-3.445045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629180 -1.460909 0.000000 2 1 0 0.374717 -1.861018 0.000000 3 1 0 -1.391294 -2.226726 0.000000 4 6 0 -0.908984 -0.155218 0.000000 5 1 0 -1.948546 0.188410 0.000000 6 6 0 0.084703 0.925579 0.000000 7 6 0 1.409163 0.755252 0.000000 8 1 0 2.108942 1.578715 0.000000 9 1 0 -0.344400 1.932527 0.000000 10 1 0 1.891402 -0.211773 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080693 0.000000 3 H 1.080414 1.803480 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112104 3.098017 2.478590 1.094884 0.000000 6 C 2.490975 2.801649 3.480747 1.468175 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405219 8 H 4.091043 3.852182 5.170400 3.480575 4.289075 9 H 3.405365 3.861103 4.288983 2.162738 2.369648 10 H 2.813126 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335366 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094566 2.112098 2.478724 0.000000 10 H 2.134884 1.080598 1.803655 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000886 5.8655194 4.5704496 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012495562 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\BUTADIENE_Q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000508 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 9 Cut=1.00D-07 Err=1.54D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143400152E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-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 -0.000047779 0.000038705 0.000000000 2 1 0.000015515 0.000011789 0.000000000 3 1 0.000011321 0.000027210 0.000000000 4 6 -0.000214220 -0.000071817 0.000000000 5 1 0.000111990 -0.000068382 0.000000000 6 6 0.000175598 -0.000027345 0.000000000 7 6 -0.000000676 0.000225430 0.000000000 8 1 -0.000084147 -0.000102544 0.000000000 9 1 0.000026168 0.000012894 0.000000000 10 1 0.000006231 -0.000045940 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225430 RMS 0.000076658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132631 RMS 0.000049311 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 2 3 4 5 6 7 DE= -3.71D-06 DEPred=-3.45D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-03 DXNew= 1.4174D+00 1.8889D-02 Trust test= 1.08D+00 RLast= 6.30D-03 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.11284 0.14314 0.16001 Eigenvalues --- 0.16005 0.16142 0.16165 0.20253 0.21763 Eigenvalues --- 0.31290 0.34204 0.37232 0.37257 0.37876 Eigenvalues --- 0.41448 0.59623 0.64954 0.70363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.46267580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08989 -0.08989 Iteration 1 RMS(Cart)= 0.00020848 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.97D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00001 0.00000 0.00002 0.00002 2.04223 R2 2.04169 -0.00003 -0.00004 -0.00007 -0.00011 2.04158 R3 2.52342 -0.00008 0.00008 -0.00026 -0.00018 2.52324 R4 2.06903 -0.00013 -0.00013 -0.00032 -0.00045 2.06858 R5 2.77445 0.00013 -0.00011 0.00040 0.00030 2.77475 R6 2.52348 -0.00009 0.00005 -0.00018 -0.00013 2.52335 R7 2.06843 0.00000 0.00000 0.00010 0.00009 2.06852 R8 2.04211 -0.00013 -0.00022 -0.00030 -0.00052 2.04160 R9 2.04203 0.00004 -0.00004 0.00017 0.00013 2.04216 A1 1.97451 0.00002 -0.00003 0.00011 0.00008 1.97459 A2 2.16116 -0.00002 -0.00002 -0.00009 -0.00011 2.16105 A3 2.14751 0.00000 0.00005 -0.00002 0.00003 2.14754 A4 2.10114 -0.00002 0.00008 -0.00015 -0.00007 2.10107 A5 2.18706 -0.00002 -0.00022 -0.00006 -0.00029 2.18677 A6 1.99498 0.00004 0.00015 0.00021 0.00036 1.99534 A7 2.18633 0.00007 0.00006 0.00032 0.00038 2.18671 A8 1.99532 0.00000 0.00009 -0.00004 0.00004 1.99537 A9 2.10153 -0.00006 -0.00015 -0.00027 -0.00043 2.10111 A10 2.14728 0.00001 0.00026 0.00007 0.00034 2.14761 A11 2.16129 -0.00002 -0.00022 -0.00007 -0.00029 2.16100 A12 1.97462 0.00001 -0.00004 0.00000 -0.00004 1.97458 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.441282D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3866 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3092 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3042 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2674 -DE/DX = 0.0001 ! ! A8 A(4,6,9) 114.3236 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.409 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0298 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.1374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629180 -1.460909 0.000000 2 1 0 0.374717 -1.861018 0.000000 3 1 0 -1.391294 -2.226726 0.000000 4 6 0 -0.908984 -0.155218 0.000000 5 1 0 -1.948546 0.188410 0.000000 6 6 0 0.084703 0.925579 0.000000 7 6 0 1.409163 0.755252 0.000000 8 1 0 2.108942 1.578715 0.000000 9 1 0 -0.344400 1.932527 0.000000 10 1 0 1.891402 -0.211773 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080693 0.000000 3 H 1.080414 1.803480 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112104 3.098017 2.478590 1.094884 0.000000 6 C 2.490975 2.801649 3.480747 1.468175 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405219 8 H 4.091043 3.852182 5.170400 3.480575 4.289075 9 H 3.405365 3.861103 4.288983 2.162738 2.369648 10 H 2.813126 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335366 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094566 2.112098 2.478724 0.000000 10 H 2.134884 1.080598 1.803655 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000886 5.8655194 4.5704496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16140 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21589 0.23005 0.23268 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 1 1 C 1S 0.37179 0.47562 0.36552 0.23641 -0.05409 2 1PX -0.15390 -0.09560 0.16603 0.34259 -0.11612 3 1PY 0.02163 -0.04959 0.01558 0.09780 0.37131 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15103 0.16825 0.23395 0.26253 0.14145 6 3 H 1S 0.12397 0.21228 0.21779 0.19485 -0.26251 7 4 C 1S 0.50460 0.32702 -0.29116 -0.30675 0.01039 8 1PX 0.04008 0.22287 0.32910 0.00659 0.05036 9 1PY 0.10451 -0.10829 -0.02300 0.21571 0.43101 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17933 0.14398 -0.20636 -0.26371 -0.26175 12 6 C 1S 0.50469 -0.32704 -0.29108 0.30665 0.01074 13 1PX 0.11100 0.05347 0.05417 -0.21202 0.43065 14 1PY 0.01476 -0.24172 0.32557 0.04389 -0.05111 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.37192 -0.47530 0.36587 -0.23627 -0.05446 17 1PX -0.01480 0.07049 0.05379 -0.17529 0.33374 18 1PY -0.15476 0.08144 0.15784 -0.30998 -0.19999 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.12398 -0.21209 0.21792 -0.19437 -0.26288 21 9 H 1S 0.17942 -0.14404 -0.20639 0.26411 -0.26145 22 10 H 1S 0.15109 -0.16811 0.23413 -0.26265 0.14096 6 7 8 9 10 O O O O O Eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 1 1 C 1S -0.01536 0.04076 0.03633 -0.00177 0.00000 2 1PX -0.42407 -0.27980 -0.23989 0.10805 0.00000 3 1PY -0.18322 0.41121 -0.32922 -0.33288 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.28158 0.15374 -0.28776 -0.20912 0.00000 6 3 H 1S -0.08501 -0.33763 0.11897 0.27522 0.00000 7 4 C 1S 0.01055 0.04938 -0.08372 0.05092 0.00000 8 1PX 0.42948 0.21748 0.28362 -0.14304 0.00000 9 1PY -0.03916 0.18930 0.21678 0.42455 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55580 11 5 H 1S -0.11682 -0.16700 -0.31643 -0.23658 0.00000 12 6 C 1S 0.01051 -0.04939 0.08347 0.05122 0.00000 13 1PX 0.06164 -0.23503 -0.27843 0.37812 0.00000 14 1PY 0.42680 -0.16766 -0.22412 -0.23904 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 16 7 C 1S -0.01541 -0.04074 -0.03633 -0.00203 0.00000 17 1PX -0.27745 -0.33415 0.37741 -0.29713 0.00000 18 1PY -0.36954 0.36802 0.15558 0.18362 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.43712 20 8 H 1S -0.08464 0.33746 -0.12038 0.27497 0.00000 21 9 H 1S -0.11675 0.16727 0.31738 -0.23489 0.00000 22 10 H 1S -0.28189 -0.15322 0.28864 -0.20793 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35165 0.01102 0.07397 0.16140 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01012 -0.09274 2 1PX 0.00000 0.00000 0.00000 -0.08233 0.26689 3 1PY 0.00000 0.00000 0.00000 0.11509 0.18134 4 1PZ 0.56539 0.55575 -0.42475 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09302 -0.24189 6 3 H 1S 0.00000 0.00000 0.00000 0.22268 0.08035 7 4 C 1S 0.00000 0.00000 0.00000 0.27624 -0.02286 8 1PX 0.00000 0.00000 0.00000 -0.34209 0.32617 9 1PY 0.00000 0.00000 0.00000 0.47430 0.23739 10 1PZ 0.42469 -0.43707 0.56541 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05733 0.39986 12 6 C 1S 0.00000 0.00000 0.00000 -0.27604 -0.02208 13 1PX 0.00000 0.00000 0.00000 -0.38142 0.30654 14 1PY 0.00000 0.00000 0.00000 0.44347 0.26108 15 1PZ -0.42470 -0.43717 -0.56531 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00988 -0.09293 17 1PX 0.00000 0.00000 0.00000 -0.09262 0.23844 18 1PY 0.00000 0.00000 0.00000 0.10742 0.21699 19 1PZ -0.56534 0.55588 0.42463 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.22278 0.08077 21 9 H 1S 0.00000 0.00000 0.00000 -0.05690 0.39888 22 10 H 1S 0.00000 0.00000 0.00000 0.09286 -0.24155 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21558 0.21589 0.23005 0.23268 1 1 C 1S 0.13152 -0.16195 -0.12385 0.42374 -0.19469 2 1PX -0.03829 0.42718 0.36209 0.16693 -0.17641 3 1PY 0.18364 0.14733 -0.29256 0.06984 0.33977 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.25973 -0.22112 0.17366 -0.39211 -0.05085 6 3 H 1S 0.06512 0.01280 -0.33763 -0.31983 0.46282 7 4 C 1S -0.35053 0.28886 0.26678 -0.02024 -0.04253 8 1PX 0.16807 0.33689 0.24001 -0.13489 0.04457 9 1PY 0.14181 0.07579 -0.02198 -0.05838 -0.26797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45340 -0.01341 -0.10100 -0.07486 -0.15499 12 6 C 1S 0.34873 -0.30709 0.24781 -0.01936 0.03902 13 1PX -0.17731 -0.15435 0.02344 -0.08287 0.25466 14 1PY -0.13246 -0.32627 0.21473 -0.11964 -0.10501 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13041 0.17051 -0.11235 0.42766 0.18764 17 1PX -0.16955 -0.22806 -0.21834 0.10081 -0.29453 18 1PY 0.07728 -0.41001 0.39311 0.15135 0.24600 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.06392 0.01100 -0.33891 -0.32934 -0.45801 21 9 H 1S -0.45308 0.02042 -0.10189 -0.07152 0.16069 22 10 H 1S 0.25945 0.20822 0.19026 -0.39109 0.06043 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14510 0.36583 2 1PX -0.15254 0.07806 3 1PY -0.30412 0.16605 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18755 -0.41301 6 3 H 1S -0.24490 -0.15237 7 4 C 1S -0.30046 0.02226 8 1PX -0.07961 -0.23645 9 1PY 0.24990 -0.18599 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33622 -0.21688 12 6 C 1S -0.30142 -0.02350 13 1PX 0.22104 0.23687 14 1PY -0.13490 0.18628 15 1PZ 0.00000 0.00000 16 7 C 1S 0.14463 -0.36529 17 1PX -0.32704 -0.18090 18 1PY -0.08021 -0.03746 19 1PZ 0.00000 0.00000 20 8 H 1S -0.24034 0.15136 21 9 H 1S 0.33437 0.21834 22 10 H 1S 0.18480 0.41373 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.06296 1.03717 3 1PY 0.00279 0.00008 1.14494 4 1PZ 0.00000 0.00000 0.00000 1.02146 5 2 H 1S 0.55322 0.39172 0.71186 0.00000 0.84849 6 3 H 1S 0.55661 0.45149 -0.67383 0.00000 -0.00069 7 4 C 1S 0.32470 -0.51253 -0.01399 0.00000 0.00423 8 1PX 0.50571 -0.60580 -0.04146 0.00000 -0.01961 9 1PY 0.04413 -0.05637 0.12146 0.00000 -0.00251 10 1PZ 0.00000 0.00000 0.00000 0.96612 0.00000 11 5 H 1S -0.00910 0.02208 0.01241 0.00000 0.08905 12 6 C 1S -0.00325 0.00789 -0.02038 0.00000 -0.02032 13 1PX -0.01647 0.02285 -0.00476 0.00000 -0.01751 14 1PY 0.00311 -0.02058 0.01782 0.00000 0.02109 15 1PZ 0.00000 0.00000 0.00000 0.00567 0.00000 16 7 C 1S -0.01940 0.00151 -0.01461 0.00000 0.00204 17 1PX -0.01385 -0.01165 -0.01622 0.00000 0.00737 18 1PY 0.00486 -0.00896 -0.00562 0.00000 -0.00990 19 1PZ 0.00000 0.00000 0.00000 -0.25713 0.00000 20 8 H 1S 0.00668 0.00274 0.00470 0.00000 -0.00268 21 9 H 1S 0.03980 -0.05215 0.00086 0.00000 0.00663 22 10 H 1S 0.00204 -0.00791 0.00948 0.00000 0.03307 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01491 1.10540 8 1PX -0.00709 -0.03993 0.98963 9 1PY -0.00820 -0.05053 0.04144 1.04016 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02253 0.56159 -0.37191 -0.71576 0.00000 12 6 C 1S 0.05297 0.26362 -0.27153 0.39143 0.00000 13 1PX 0.05520 0.31768 -0.20643 0.39543 0.00000 14 1PY -0.05748 -0.35515 0.33809 -0.38170 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25713 16 7 C 1S 0.00667 -0.00324 -0.00081 -0.01672 0.00000 17 1PX 0.00521 -0.01798 0.01237 -0.00222 0.00000 18 1PY 0.00158 0.01239 -0.01806 0.02826 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00573 20 8 H 1S 0.00712 0.05299 -0.04307 0.06704 0.00000 21 9 H 1S -0.01325 -0.02342 0.01119 -0.02261 0.00000 22 10 H 1S -0.00268 -0.02033 0.01646 -0.02193 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02341 1.10537 13 1PX -0.01939 -0.05848 1.05612 14 1PY 0.01614 -0.02707 0.02551 0.97364 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97861 16 7 C 1S 0.03981 0.32465 0.16060 0.48158 0.00000 17 1PX -0.01130 -0.13296 0.05986 -0.20090 0.00000 18 1PY -0.05092 -0.49511 -0.21568 -0.54429 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96612 20 8 H 1S -0.01327 -0.01490 -0.00962 -0.00501 0.00000 21 9 H 1S -0.01268 0.56178 -0.78250 -0.19525 0.00000 22 10 H 1S 0.00664 0.00421 -0.00700 -0.01850 0.00000 16 17 18 19 20 16 7 C 1S 1.12021 17 1PX 0.01739 1.13910 18 1PY 0.06058 -0.02434 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02137 20 8 H 1S 0.55651 -0.55027 0.59599 0.00000 0.85174 21 9 H 1S -0.00910 0.01720 0.01859 0.00000 -0.02250 22 10 H 1S 0.55331 0.78343 0.21523 0.00000 -0.00072 21 22 21 9 H 1S 0.86232 22 10 H 1S 0.08902 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.03717 3 1PY 0.00000 0.00000 1.14494 4 1PZ 0.00000 0.00000 0.00000 1.02146 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00000 1.10540 8 1PX 0.00000 0.00000 0.98963 9 1PY 0.00000 0.00000 0.00000 1.04016 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 1.05612 14 1PY 0.00000 0.00000 0.00000 0.97364 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97861 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12021 17 1PX 0.00000 1.13910 18 1PY 0.00000 0.00000 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02137 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.86232 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.03717 3 1PY 1.14494 4 1PZ 1.02146 5 2 H 1S 0.84849 6 3 H 1S 0.85174 7 4 C 1S 1.10540 8 1PX 0.98963 9 1PY 1.04016 10 1PZ 0.97856 11 5 H 1S 0.86233 12 6 C 1S 1.10537 13 1PX 1.05612 14 1PY 0.97364 15 1PZ 0.97861 16 7 C 1S 1.12021 17 1PX 1.13910 18 1PY 1.04300 19 1PZ 1.02137 20 8 H 1S 0.85174 21 9 H 1S 0.86232 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113739 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323679 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.862321 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323735 2 H 0.151513 3 H 0.148259 4 C -0.113746 5 H 0.137669 6 C -0.113739 7 C -0.323679 8 H 0.148262 9 H 0.137679 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023964 4 C 0.023923 6 C 0.023940 7 C -0.023899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= -0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070124955623D+01 E-N=-1.145180929631D+02 KE=-1.311495428520D+01 Symmetry A' KE=-1.164027195463D+01 Symmetry A" KE=-1.474682330570D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034449 -1.014452 2 O -0.940302 -0.917979 3 O -0.809680 -0.795607 4 O -0.676676 -0.666219 5 O -0.620575 -0.583997 6 O -0.550826 -0.482159 7 O -0.520838 -0.489608 8 O -0.456028 -0.443512 9 O -0.439375 -0.426603 10 O -0.437413 -0.402459 11 O -0.351650 -0.334882 12 V 0.011023 -0.246715 13 V 0.073969 -0.204906 14 V 0.161395 -0.165040 15 V 0.189890 -0.192094 16 V 0.213408 -0.227249 17 V 0.215584 -0.130088 18 V 0.215894 -0.165430 19 V 0.230049 -0.221704 20 V 0.232683 -0.178908 21 V 0.234018 -0.179146 22 V 0.244742 -0.191804 Total kinetic energy from orbitals=-1.311495428520D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|LLT15|17-Oct-2017|0| |# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint| |Title Card Required||0,1|C,-0.6291797294,-1.4609094492,0.|H,0.3747172 848,-1.8610184209,0.|H,-1.3912944499,-2.2267258841,0.|C,-0.9089838916, -0.1552182013,0.|H,-1.9485463044,0.1884097361,0.|C,0.0847034003,0.9255 792455,0.|C,1.4091625282,0.7552518097,0.|H,2.1089421406,1.5787152477,0 .|H,-0.3444000569,1.9325274493,0.|H,1.8914020783,-0.2117725328,0.||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=9.796e-009|RMSF=7.6 66e-005|Dipole=-0.0209559,0.0195169,0.|PG=CS [SG(C4H6)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:17:38 2017.