Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8956. 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 02-Nov-2017 ****************************************** %chk=H:\y3c\exercise 1\butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 -3.6082 1.73643 -1.05188 H -3.07504 0.80872 -1.05188 H -4.6782 1.73643 -1.05188 C -2.93293 2.9114 -1.05188 C -1.39293 2.9114 -1.05188 C -0.69463 1.69637 -1.05188 H -1.2278 0.76867 -1.05188 H 0.37537 1.69637 -1.05188 H -3.41811 3.75562 -1.05188 H -0.90775 3.75562 -1.05188 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) 1.54 estimate D2E/DX2 ! ! R5 R(4,9) 0.9737 estimate D2E/DX2 ! ! R6 R(5,6) 1.4014 estimate D2E/DX2 ! ! R7 R(5,10) 0.9737 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 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) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,9) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,9) 119.8865 estimate D2E/DX2 ! ! A7 A(4,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(4,5,10) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,10) 120.2269 estimate D2E/DX2 ! ! A10 A(5,6,7) 120.2269 estimate D2E/DX2 ! ! A11 A(5,6,8) 119.8865 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,9) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,5,10) 180.0 estimate D2E/DX2 ! ! D7 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D8 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D9 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(4,5,6,8) 180.0 estimate D2E/DX2 ! ! D11 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(10,5,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608203 1.736428 -1.051877 2 1 0 -3.075039 0.808723 -1.051877 3 1 0 -4.678203 1.736428 -1.051877 4 6 0 -2.932929 2.911405 -1.051877 5 6 0 -1.392929 2.911405 -1.051877 6 6 0 -0.694634 1.696372 -1.051877 7 1 0 -1.227797 0.768667 -1.051877 8 1 0 0.375367 1.696372 -1.051877 9 1 0 -3.418108 3.755616 -1.051877 10 1 0 -0.907750 3.755616 -1.051877 --------------------------------------------------------------------- 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 C 2.507591 2.692725 3.489068 1.540000 0.000000 6 C 2.913845 2.540522 3.983771 2.546816 1.401400 7 H 2.569609 1.847676 3.583554 2.738394 2.149092 8 H 3.983771 3.562754 5.053728 3.524361 2.145501 9 H 2.028117 2.966796 2.380118 0.973700 2.194093 10 H 3.371880 3.658050 4.277083 2.194093 0.973700 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 H 3.414352 3.703961 4.316357 0.000000 10 H 2.070243 3.004047 2.426289 2.510358 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 -0.527528 -1.453072 0.000000 2 1 0 0.525564 -1.642535 0.000000 3 1 0 -1.216535 -2.271711 0.000000 4 6 0 -0.991654 -0.179826 0.000000 5 6 0 0.000000 0.998402 0.000000 6 6 0 1.379256 0.750259 0.000000 7 1 0 1.745707 -0.255034 0.000000 8 1 0 2.068262 1.568898 0.000000 9 1 0 -1.949968 -0.007414 0.000000 10 1 0 -0.333470 1.913219 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9340590 6.0926873 4.6094406 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.996884292755 -2.745907726099 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 0.993171963835 -3.103941555563 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 -2.298917555496 -4.292911778405 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 -1.873954415534 -0.339822098479 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 C5 Shell 5 SP 6 bf 11 - 14 0.000000000000 1.886707098298 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 C6 Shell 6 SP 6 bf 15 - 18 2.606415741975 1.417783174584 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 H7 Shell 7 S 6 bf 19 - 19 3.298907642533 -0.481944998912 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 H8 Shell 8 S 6 bf 20 - 20 3.908449004716 2.964787226890 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 -3.684905621110 -0.014011319803 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 -0.630167636598 3.615459735972 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 70.9005516825 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=887897. 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= 7 Cut=1.00D-07 Err=2.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.713367935344E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0054 ********************************************************************** 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 -- -1.03790 -0.93664 -0.81228 -0.69613 -0.63101 Alpha occ. eigenvalues -- -0.54729 -0.52145 -0.47069 -0.45184 -0.42618 Alpha occ. eigenvalues -- -0.34975 Alpha virt. eigenvalues -- 0.00518 0.06001 0.14475 0.18713 0.20343 Alpha virt. eigenvalues -- 0.21686 0.22552 0.22904 0.23694 0.25298 Alpha virt. eigenvalues -- 0.25608 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03790 -0.93664 -0.81228 -0.69613 -0.63101 1 1 C 1S 0.41533 -0.42129 0.35316 -0.28303 0.08066 2 1PX -0.02689 0.08806 0.08875 -0.16237 -0.34077 3 1PY 0.15737 -0.06522 -0.14361 0.24250 -0.24134 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.18033 -0.13355 0.24913 -0.24334 -0.15654 6 3 H 1S 0.14703 -0.19999 0.19734 -0.19344 0.29659 7 4 C 1S 0.52338 -0.29572 -0.29820 0.29634 -0.05506 8 1PX 0.09307 0.07337 0.09870 -0.25218 -0.40121 9 1PY -0.04677 0.22891 -0.28697 0.00693 -0.11325 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.45498 0.39387 -0.29997 -0.30120 -0.03253 12 1PX 0.01765 0.20274 0.29664 0.04296 0.04533 13 1PY -0.09936 0.09371 -0.04798 -0.22402 0.41823 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.32775 0.48635 0.36815 0.28533 0.07077 16 1PX -0.13141 -0.10156 0.15112 0.26607 0.14880 17 1PY -0.01208 0.06772 -0.06136 -0.09381 0.35856 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.15247 0.16988 0.25482 0.23055 -0.15803 20 8 H 1S 0.11202 0.22311 0.20439 0.20567 0.27034 21 9 H 1S 0.22223 -0.16535 -0.24023 0.31133 0.21395 22 10 H 1S 0.18948 0.21214 -0.24066 -0.30080 0.22857 6 7 8 9 10 O O O O O Eigenvalues -- -0.54729 -0.52145 -0.47069 -0.45184 -0.42618 1 1 C 1S 0.00686 0.04451 -0.00468 -0.00870 0.00000 2 1PX 0.28936 0.28661 0.39894 0.28360 0.00000 3 1PY -0.36676 0.37868 -0.18112 0.21843 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.47818 5 2 H 1S 0.27958 0.14551 0.29104 0.20639 0.00000 6 3 H 1S 0.07969 -0.31996 -0.08615 -0.28793 0.00000 7 4 C 1S -0.01998 0.06752 0.05330 -0.06062 0.00000 8 1PX -0.17787 0.21906 -0.20506 -0.39066 0.00000 9 1PY 0.40206 -0.15216 0.25364 -0.29648 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.57938 11 5 C 1S -0.02107 -0.07878 -0.03765 -0.07463 0.00000 12 1PX -0.39912 -0.25327 0.24131 0.27030 0.00000 13 1PY 0.07341 0.20810 -0.23834 0.40557 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.52216 15 6 C 1S 0.00366 -0.04530 0.01020 -0.00677 0.00000 16 1PX 0.36109 0.39648 -0.21537 -0.19908 0.00000 17 1PY -0.26797 0.34044 0.42456 -0.22706 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.40375 19 7 H 1S 0.29120 -0.12558 -0.32997 0.13996 0.00000 20 8 H 1S 0.02887 0.34982 0.14495 -0.24937 0.00000 21 9 H 1S 0.17422 -0.14061 0.24014 0.22873 0.00000 22 10 H 1S 0.14207 0.16281 -0.27554 0.18343 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.34975 0.00518 0.06001 0.14475 0.18713 1 1 C 1S 0.00000 0.00000 0.00000 -0.00572 -0.08943 2 1PX 0.00000 0.00000 0.00000 0.04427 0.19009 3 1PY 0.00000 0.00000 0.00000 0.08067 -0.28237 4 1PZ -0.53012 0.52814 -0.45976 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.06401 -0.16469 6 3 H 1S 0.00000 0.00000 0.00000 0.17520 -0.02661 7 4 C 1S 0.00000 0.00000 0.00000 0.30371 0.09125 8 1PX 0.00000 0.00000 0.00000 0.36882 0.17656 9 1PY 0.00000 0.00000 0.00000 0.48158 -0.26246 10 1PZ -0.39319 -0.41110 0.58371 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 -0.31581 0.24553 12 1PX 0.00000 0.00000 0.00000 0.39777 0.46957 13 1PY 0.00000 0.00000 0.00000 0.45057 -0.17574 14 1PZ 0.46632 -0.47152 -0.53625 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.01263 -0.20415 16 1PX 0.00000 0.00000 0.00000 0.05445 0.51762 17 1PY 0.00000 0.00000 0.00000 0.05473 -0.17208 18 1PZ 0.58900 0.57423 0.40041 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.06046 -0.17377 20 8 H 1S 0.00000 0.00000 0.00000 -0.16052 -0.03746 21 9 H 1S 0.00000 0.00000 0.00000 -0.00230 0.18921 22 10 H 1S 0.00000 0.00000 0.00000 0.00150 0.14707 16 17 18 19 20 V V V V V Eigenvalues -- 0.20343 0.21686 0.22552 0.22904 0.23694 1 1 C 1S 0.14378 -0.24546 -0.38504 0.05703 0.39885 2 1PX -0.27007 -0.31385 0.13574 -0.35271 0.04186 3 1PY 0.46918 -0.28394 0.19343 -0.18422 -0.11817 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.24801 0.38986 0.14208 0.27044 -0.37519 6 3 H 1S 0.06533 -0.21722 0.48917 -0.36692 -0.32265 7 4 C 1S -0.30354 0.22981 -0.00539 0.17042 -0.16227 8 1PX -0.25159 0.04997 0.08536 -0.01601 0.12574 9 1PY 0.35314 -0.16814 -0.12275 0.13951 0.09953 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.29780 0.10750 -0.02450 -0.16998 0.15092 12 1PX 0.26906 0.07358 0.06848 0.15393 0.02457 13 1PY -0.08947 0.04931 -0.03894 -0.00063 0.17431 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S -0.21669 -0.21489 -0.37899 -0.08785 -0.33963 16 1PX 0.33170 0.05034 -0.23140 -0.13211 -0.15200 17 1PY -0.00344 0.38378 -0.11257 -0.41739 0.00315 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.02294 0.45846 0.21529 -0.28031 0.33444 20 8 H 1S -0.03186 -0.15423 0.48548 0.42296 0.31207 21 9 H 1S -0.05455 -0.12195 0.10109 -0.18451 0.23285 22 10 H 1S -0.09878 -0.11672 0.07155 0.19595 -0.26945 21 22 V V Eigenvalues -- 0.25298 0.25608 1 1 C 1S 0.05258 0.18506 2 1PX -0.21768 0.18492 3 1PY 0.05067 0.00111 4 1PZ 0.00000 0.00000 5 2 H 1S 0.12431 -0.28801 6 3 H 1S -0.11789 -0.01524 7 4 C 1S -0.34750 0.16033 8 1PX 0.33034 -0.33448 9 1PY 0.05032 0.11132 10 1PZ 0.00000 0.00000 11 5 C 1S -0.29840 -0.20220 12 1PX 0.01482 0.16195 13 1PY -0.29829 -0.34459 14 1PZ 0.00000 0.00000 15 6 C 1S 0.03735 -0.16972 16 1PX -0.06185 -0.04081 17 1PY 0.17169 0.19583 18 1PZ 0.00000 0.00000 19 7 H 1S 0.09945 0.29082 20 8 H 1S -0.10075 0.00283 21 9 H 1S 0.50416 -0.39553 22 10 H 1S 0.44537 0.45022 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12689 2 1PX 0.02391 1.12861 3 1PY -0.06539 0.02449 1.05025 4 1PZ 0.00000 0.00000 0.00000 1.01938 5 2 H 1S 0.56126 0.79121 -0.14996 0.00000 0.84557 6 3 H 1S 0.56579 -0.51676 -0.61666 0.00000 -0.01150 7 4 C 1S 0.30295 -0.15660 0.47925 0.00000 0.00665 8 1PX 0.18900 0.01821 0.26272 0.00000 -0.00483 9 1PY -0.46186 0.24649 -0.53571 0.00000 0.01687 10 1PZ 0.00000 0.00000 0.00000 0.97097 0.00000 11 5 C 1S -0.00621 -0.01808 -0.01557 0.00000 -0.02123 12 1PX 0.00137 0.01227 0.02449 0.00000 0.02008 13 1PY 0.01361 0.00266 0.02704 0.00000 0.02360 14 1PZ 0.00000 0.00000 0.00000 0.00496 0.00000 15 6 C 1S -0.03157 -0.02706 -0.00545 0.00000 0.00273 16 1PX 0.00227 -0.02033 0.01216 0.00000 -0.01130 17 1PY 0.02711 0.03781 -0.01216 0.00000 -0.01699 18 1PZ 0.00000 0.00000 0.00000 -0.23835 0.00000 19 7 H 1S 0.00096 0.01244 0.01269 0.00000 0.06584 20 8 H 1S 0.01113 0.00996 -0.00097 0.00000 -0.00270 21 9 H 1S -0.00384 0.01093 -0.01312 0.00000 0.07680 22 10 H 1S 0.03164 -0.01392 0.04391 0.00000 0.00875 6 7 8 9 10 6 3 H 1S 0.84998 7 4 C 1S -0.01348 1.10524 8 1PX -0.01169 -0.04793 1.04528 9 1PY 0.00006 0.02974 -0.02645 0.97371 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98055 11 5 C 1S 0.05161 0.24250 0.30803 0.34530 0.00000 12 1PX -0.04733 -0.28317 -0.24559 -0.37049 0.00000 13 1PY -0.06483 -0.35905 -0.39090 -0.38379 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.23835 15 6 C 1S 0.01045 -0.00718 -0.01570 -0.00544 0.00000 16 1PX 0.00253 0.01399 0.02599 0.02755 0.00000 17 1PY -0.00883 0.01828 0.00294 0.01576 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00468 19 7 H 1S -0.00245 -0.01954 -0.01851 -0.02175 0.00000 20 8 H 1S 0.00453 0.04731 0.05165 0.05413 0.00000 21 9 H 1S -0.01222 0.60657 -0.75979 0.16632 0.00000 22 10 H 1S -0.01185 -0.02235 -0.02233 -0.02227 0.00000 11 12 13 14 15 11 5 C 1S 1.11509 12 1PX -0.03282 0.97608 13 1PY 0.04147 -0.03509 1.03209 14 1PZ 0.00000 0.00000 0.00000 0.98020 15 6 C 1S 0.29123 0.47941 -0.10662 0.00000 1.13627 16 1PX -0.49196 -0.62045 0.15703 0.00000 0.06427 17 1PY 0.07191 0.13867 0.07873 0.00000 -0.01108 18 1PZ 0.00000 0.00000 0.00000 0.97096 0.00000 19 7 H 1S 0.00256 -0.02149 0.00291 0.00000 0.56689 20 8 H 1S -0.01645 -0.00724 0.01239 0.00000 0.57143 21 9 H 1S -0.02279 0.01612 0.02549 0.00000 0.03171 22 10 H 1S 0.61197 -0.28490 0.71992 0.00000 -0.00777 16 17 18 19 20 16 1PX 1.03390 17 1PY 0.01163 1.13075 18 1PZ 0.00000 0.00000 1.01987 19 7 H 1S 0.27522 -0.75384 0.00000 0.84840 20 8 H 1S 0.51201 0.61674 0.00000 -0.01299 0.85178 21 9 H 1S -0.04826 0.00766 0.00000 0.00742 -0.01122 22 10 H 1S 0.01969 -0.00853 0.00000 0.07130 -0.01067 21 22 21 9 H 1S 0.87449 22 10 H 1S -0.00450 0.87562 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12689 2 1PX 0.00000 1.12861 3 1PY 0.00000 0.00000 1.05025 4 1PZ 0.00000 0.00000 0.00000 1.01938 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84557 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84998 7 4 C 1S 0.00000 1.10524 8 1PX 0.00000 0.00000 1.04528 9 1PY 0.00000 0.00000 0.00000 0.97371 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98055 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11509 12 1PX 0.00000 0.97608 13 1PY 0.00000 0.00000 1.03209 14 1PZ 0.00000 0.00000 0.00000 0.98020 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.13627 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.03390 17 1PY 0.00000 1.13075 18 1PZ 0.00000 0.00000 1.01987 19 7 H 1S 0.00000 0.00000 0.00000 0.84840 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85178 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 0.87449 22 10 H 1S 0.00000 0.87562 Gross orbital populations: 1 1 1 C 1S 1.12689 2 1PX 1.12861 3 1PY 1.05025 4 1PZ 1.01938 5 2 H 1S 0.84557 6 3 H 1S 0.84998 7 4 C 1S 1.10524 8 1PX 1.04528 9 1PY 0.97371 10 1PZ 0.98055 11 5 C 1S 1.11509 12 1PX 0.97608 13 1PY 1.03209 14 1PZ 0.98020 15 6 C 1S 1.13627 16 1PX 1.03390 17 1PY 1.13075 18 1PZ 1.01987 19 7 H 1S 0.84840 20 8 H 1S 0.85178 21 9 H 1S 0.87449 22 10 H 1S 0.87562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325131 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845568 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849982 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.104785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.103458 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848396 0.000000 0.000000 0.000000 8 H 0.000000 0.851779 0.000000 0.000000 9 H 0.000000 0.000000 0.874485 0.000000 10 H 0.000000 0.000000 0.000000 0.875623 Mulliken charges: 1 1 C -0.325131 2 H 0.154432 3 H 0.150018 4 C -0.104785 5 C -0.103458 6 C -0.320794 7 H 0.151604 8 H 0.148221 9 H 0.125515 10 H 0.124377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020681 4 C 0.020730 5 C 0.020919 6 C -0.020969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0514 Y= -0.0578 Z= 0.0000 Tot= 0.0773 N-N= 7.090055168250D+01 E-N=-1.147437697446D+02 KE=-1.315235784067D+01 Symmetry A' KE=-1.170119167680D+01 Symmetry A" KE=-1.451166163872D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.037898 -1.018428 2 O -0.936641 -0.914936 3 O -0.812283 -0.801753 4 O -0.696125 -0.688966 5 O -0.631006 -0.589574 6 O -0.547294 -0.484481 7 O -0.521453 -0.483282 8 O -0.470686 -0.443494 9 O -0.451837 -0.425683 10 O -0.426177 -0.393081 11 O -0.349751 -0.332502 12 V 0.005181 -0.249936 13 V 0.060011 -0.212921 14 V 0.144752 -0.171756 15 V 0.187134 -0.141240 16 V 0.203427 -0.138419 17 V 0.216857 -0.198816 18 V 0.225522 -0.217984 19 V 0.229040 -0.189001 20 V 0.236943 -0.217459 21 V 0.252981 -0.176502 22 V 0.256078 -0.173492 Total kinetic energy from orbitals=-1.315235784067D+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 0.013577907 0.026132033 0.000000000 2 1 -0.004282114 -0.009014328 0.000000000 3 1 -0.004477294 -0.006626381 0.000000000 4 6 0.057391521 -0.071100765 0.000000000 5 6 -0.031558232 -0.110299617 0.000000000 6 6 -0.036932572 0.067263105 0.000000000 7 1 0.003555198 -0.005505903 0.000000000 8 1 0.001817861 -0.004412651 0.000000000 9 1 -0.022487960 0.058864021 0.000000000 10 1 0.023395685 0.054700486 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.110299617 RMS 0.034643941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065444123 RMS 0.020708156 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 0.01157 0.01463 0.02070 0.02070 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 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.45389 0.52628 0.52628 0.53930 RFO step: Lambda=-3.09356379D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05635200 RMS(Int)= 0.00211605 Iteration 2 RMS(Cart)= 0.00239589 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00568 0.00000 0.01409 0.01409 2.03610 R2 2.02201 0.00448 0.00000 0.01110 0.01110 2.03311 R3 2.56096 -0.01150 0.00000 -0.02016 -0.02016 2.54079 R4 2.91018 -0.03972 0.00000 -0.12565 -0.12565 2.78453 R5 1.84003 0.06224 0.00000 0.11170 0.11170 1.95173 R6 2.64826 -0.06544 0.00000 -0.13498 -0.13498 2.51328 R7 1.84003 0.05908 0.00000 0.10603 0.10603 1.94606 R8 2.02201 0.00300 0.00000 0.00745 0.00745 2.02945 R9 2.02201 0.00182 0.00000 0.00451 0.00451 2.02652 A1 2.09241 -0.01000 0.00000 -0.05235 -0.05235 2.04006 A2 2.09836 0.00659 0.00000 0.03453 0.03453 2.13289 A3 2.09241 0.00340 0.00000 0.01782 0.01782 2.11024 A4 2.09241 0.00995 0.00000 0.03966 0.03966 2.13207 A5 2.09836 0.00407 0.00000 0.02755 0.02755 2.12591 A6 2.09241 -0.01402 0.00000 -0.06721 -0.06721 2.02520 A7 2.09241 0.00832 0.00000 0.03316 0.03316 2.12557 A8 2.09241 -0.01057 0.00000 -0.05017 -0.05017 2.04224 A9 2.09836 0.00225 0.00000 0.01702 0.01702 2.11537 A10 2.09836 0.00488 0.00000 0.02555 0.02555 2.12391 A11 2.09241 0.00202 0.00000 0.01059 0.01059 2.10300 A12 2.09241 -0.00690 0.00000 -0.03614 -0.03614 2.05627 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.065444 0.000450 NO RMS Force 0.020708 0.000300 NO Maximum Displacement 0.154430 0.001800 NO RMS Displacement 0.057161 0.001200 NO Predicted change in Energy=-1.663736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.605027 1.728427 -1.051877 2 1 0 -3.141840 0.755611 -1.051877 3 1 0 -4.680569 1.755209 -1.051877 4 6 0 -2.885899 2.864480 -1.051877 5 6 0 -1.412398 2.859970 -1.051877 6 6 0 -0.715299 1.727330 -1.051877 7 1 0 -1.197809 0.767887 -1.051877 8 1 0 0.356882 1.748247 -1.051877 9 1 0 -3.336387 3.793865 -1.051877 10 1 0 -0.941877 3.776005 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077456 0.000000 3 H 1.075876 1.834907 0.000000 4 C 1.344531 2.124344 2.109816 0.000000 5 C 2.467389 2.723838 3.449846 1.473507 0.000000 6 C 2.889727 2.613874 3.965368 2.450431 1.329970 7 H 2.591782 1.944070 3.620003 2.691719 2.103059 8 H 3.961958 3.636810 5.037456 3.429519 2.089565 9 H 2.082835 3.044476 2.441914 1.032809 2.138666 10 H 3.359306 3.736658 4.249874 2.147113 1.029811 6 7 8 9 10 6 C 0.000000 7 H 1.073940 0.000000 8 H 1.072386 1.837980 0.000000 9 H 3.337763 3.705409 4.221941 0.000000 10 H 2.061166 3.018985 2.408023 2.394576 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 1.333178 -0.776632 0.000000 2 1 0 1.784342 0.201817 0.000000 3 1 0 2.000845 -1.620272 0.000000 4 6 0 0.000000 -0.950987 0.000000 5 6 0 -0.939439 0.184212 0.000000 6 6 0 -0.515140 1.444684 0.000000 7 1 0 0.530907 1.687855 0.000000 8 1 0 -1.217312 2.255218 0.000000 9 1 0 -0.425915 -1.891887 0.000000 10 1 0 -1.944458 -0.040394 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0364236 6.2613328 4.7705483 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 71.3686305111 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: "H:\y3c\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766145 0.000000 0.000000 -0.642668 Ang= -79.98 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=887897. 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=3.19D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.525221072145E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0040 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 0.002400285 0.012698901 0.000000000 2 1 -0.003121302 -0.003202837 0.000000000 3 1 -0.002243890 -0.004177858 0.000000000 4 6 0.008599321 -0.031609398 0.000000000 5 6 -0.020374046 -0.018364935 0.000000000 6 6 0.006681729 -0.002111686 0.000000000 7 1 0.003543706 -0.006721976 0.000000000 8 1 0.005037910 -0.005938238 0.000000000 9 1 -0.013253326 0.028145901 0.000000000 10 1 0.012729612 0.031282126 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031609398 RMS 0.011987405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033642175 RMS 0.009718420 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.88D-02 DEPred=-1.66D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2492D-01 Trust test= 1.13D+00 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01191 0.01527 0.02070 0.02070 Eigenvalues --- 0.02681 0.02681 0.13986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16211 0.20144 0.22009 Eigenvalues --- 0.30560 0.35597 0.37230 0.37230 0.37264 Eigenvalues --- 0.38908 0.52597 0.53877 0.65267 RFO step: Lambda=-9.09441999D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.19622. Iteration 1 RMS(Cart)= 0.09382492 RMS(Int)= 0.00257174 Iteration 2 RMS(Cart)= 0.00313360 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03610 0.00155 0.00276 0.00569 0.00846 2.04456 R2 2.03311 0.00214 0.00218 0.00735 0.00952 2.04263 R3 2.54079 -0.00291 -0.00396 -0.00780 -0.01176 2.52904 R4 2.78453 0.00762 -0.02466 0.02467 0.00001 2.78454 R5 1.95173 0.03111 0.02192 0.07727 0.09919 2.05092 R6 2.51328 0.02058 -0.02649 0.04350 0.01701 2.53029 R7 1.94606 0.03364 0.02081 0.08248 0.10328 2.04934 R8 2.02945 0.00441 0.00146 0.01420 0.01566 2.04512 R9 2.02652 0.00492 0.00088 0.01561 0.01649 2.04301 A1 2.04006 -0.00572 -0.01027 -0.04054 -0.05081 1.98925 A2 2.13289 0.00283 0.00678 0.02011 0.02688 2.15977 A3 2.11024 0.00289 0.00350 0.02043 0.02393 2.13416 A4 2.13207 0.00925 0.00778 0.04925 0.05703 2.18911 A5 2.12591 -0.00428 0.00541 -0.02188 -0.01647 2.10944 A6 2.02520 -0.00497 -0.01319 -0.02738 -0.04056 1.98464 A7 2.12557 0.01095 0.00651 0.05786 0.06437 2.18994 A8 2.04224 -0.00836 -0.00984 -0.04948 -0.05932 1.98292 A9 2.11537 -0.00258 0.00334 -0.00838 -0.00505 2.11033 A10 2.12391 0.00429 0.00501 0.03035 0.03536 2.15927 A11 2.10300 0.00397 0.00208 0.02796 0.03004 2.13304 A12 2.05627 -0.00826 -0.00709 -0.05831 -0.06540 1.99087 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033642 0.000450 NO RMS Force 0.009718 0.000300 NO Maximum Displacement 0.310616 0.001800 NO RMS Displacement 0.094902 0.001200 NO Predicted change in Energy=-5.545751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670739 1.739728 -1.051877 2 1 0 -3.290596 0.726778 -1.051877 3 1 0 -4.749746 1.803934 -1.051877 4 6 0 -2.890086 2.826765 -1.051877 5 6 0 -1.416586 2.820144 -1.051877 6 6 0 -0.644437 1.726237 -1.051877 7 1 0 -1.033438 0.716336 -1.051877 8 1 0 0.435191 1.782863 -1.051877 9 1 0 -3.322048 3.822396 -1.051877 10 1 0 -0.977737 3.811849 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081932 0.000000 3 H 1.080915 1.813666 0.000000 4 C 1.338309 2.137839 2.122386 0.000000 5 C 2.499701 2.809644 3.484629 1.473515 0.000000 6 C 3.026332 2.828617 4.106044 2.500820 1.338973 7 H 2.828902 2.257182 3.872185 2.810881 2.138413 8 H 4.106157 3.872571 5.184980 3.485283 2.122505 9 H 2.111656 3.095778 2.472349 1.085298 2.152974 10 H 3.397932 3.855772 4.273146 2.151155 1.084466 6 7 8 9 10 6 C 0.000000 7 H 1.082229 0.000000 8 H 1.081112 1.815035 0.000000 9 H 3.400513 3.858153 4.275107 0.000000 10 H 2.112076 3.096014 2.472478 2.344335 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 -0.532331 -1.505700 0.000000 2 1 0 0.500465 -1.828051 0.000000 3 1 0 -1.245872 -2.317635 0.000000 4 6 0 -0.910458 -0.221920 0.000000 5 6 0 0.000000 0.936661 0.000000 6 6 0 1.337500 0.873883 0.000000 7 1 0 1.895371 -0.053479 0.000000 8 1 0 1.956081 1.760540 0.000000 9 1 0 -1.961423 0.048902 0.000000 10 1 0 -0.512891 1.892177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7270804 5.8180750 4.5428895 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 70.6462170057 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: "H:\y3c\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.778570 0.000000 0.000000 0.627558 Ang= 77.74 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=887897. 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=4.95D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471092073858E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.002762989 0.003757731 0.000000000 2 1 -0.000766602 0.000903367 0.000000000 3 1 0.000211511 -0.001151984 0.000000000 4 6 0.003406509 -0.007356884 0.000000000 5 6 -0.003253988 -0.008049477 0.000000000 6 6 -0.003271718 0.004448903 0.000000000 7 1 0.000900610 0.001075344 0.000000000 8 1 -0.000356182 -0.001244528 0.000000000 9 1 -0.002640341 0.003662218 0.000000000 10 1 0.003007211 0.003955312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008049477 RMS 0.002856874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005069177 RMS 0.001857066 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= -5.41D-03 DEPred=-5.55D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3483D-01 Trust test= 9.76D-01 RLast= 2.12D-01 DXMaxT set to 6.35D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01214 0.01538 0.02070 0.02070 Eigenvalues --- 0.02681 0.02681 0.13861 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16475 0.20951 0.22008 Eigenvalues --- 0.30140 0.33322 0.37230 0.37246 0.37281 Eigenvalues --- 0.37719 0.52604 0.54023 0.66794 RFO step: Lambda=-3.39521967D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.08113. Iteration 1 RMS(Cart)= 0.00900530 RMS(Int)= 0.00004865 Iteration 2 RMS(Cart)= 0.00005155 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04456 -0.00112 0.00069 -0.00331 -0.00262 2.04194 R2 2.04263 -0.00028 0.00077 -0.00075 0.00002 2.04266 R3 2.52904 -0.00414 -0.00095 -0.00867 -0.00963 2.51941 R4 2.78454 -0.00297 0.00000 -0.01040 -0.01040 2.77414 R5 2.05092 0.00441 0.00805 0.01047 0.01851 2.06943 R6 2.53029 -0.00507 0.00138 -0.01127 -0.00989 2.52040 R7 2.04934 0.00483 0.00838 0.01147 0.01985 2.06920 R8 2.04512 -0.00133 0.00127 -0.00376 -0.00248 2.04263 R9 2.04301 -0.00042 0.00134 -0.00099 0.00034 2.04335 A1 1.98925 -0.00105 -0.00412 -0.00757 -0.01169 1.97756 A2 2.15977 -0.00023 0.00218 -0.00158 0.00060 2.16038 A3 2.13416 0.00128 0.00194 0.00915 0.01109 2.14525 A4 2.18911 -0.00124 0.00463 -0.00560 -0.00097 2.18814 A5 2.10944 -0.00037 -0.00134 -0.00464 -0.00598 2.10346 A6 1.98464 0.00161 -0.00329 0.01024 0.00695 1.99159 A7 2.18994 -0.00143 0.00522 -0.00635 -0.00113 2.18881 A8 1.98292 0.00189 -0.00481 0.01135 0.00654 1.98946 A9 2.11033 -0.00046 -0.00041 -0.00501 -0.00542 2.10491 A10 2.15927 -0.00021 0.00287 -0.00113 0.00173 2.16101 A11 2.13304 0.00136 0.00244 0.00998 0.01242 2.14546 A12 1.99087 -0.00114 -0.00531 -0.00885 -0.01415 1.97672 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.022280 0.001800 NO RMS Displacement 0.009022 0.001200 NO Predicted change in Energy=-1.932867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663971 1.742212 -1.051877 2 1 0 -3.283872 0.730725 -1.051877 3 1 0 -4.743688 1.793324 -1.051877 4 6 0 -2.887418 2.825920 -1.051877 5 6 0 -1.419420 2.819429 -1.051877 6 6 0 -0.651439 1.728990 -1.051877 7 1 0 -1.039280 0.720051 -1.051877 8 1 0 0.429037 1.771073 -1.051877 9 1 0 -3.330323 3.827454 -1.051877 10 1 0 -0.969851 3.817853 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080546 0.000000 3 H 1.080927 1.805597 0.000000 4 C 1.333213 2.132374 2.124146 0.000000 5 C 2.489660 2.799798 3.479031 1.468013 0.000000 6 C 3.012561 2.815357 4.092756 2.490554 1.333737 7 H 2.816703 2.244618 3.856755 2.801838 2.133517 8 H 4.093109 3.855906 5.172773 3.480169 2.125051 9 H 2.111766 3.097077 2.476951 1.095096 2.160478 10 H 3.400966 3.858115 4.282589 2.158934 1.094971 6 7 8 9 10 6 C 0.000000 7 H 1.080915 0.000000 8 H 1.081294 1.805713 0.000000 9 H 3.402936 3.860677 4.285030 0.000000 10 H 2.112992 3.098580 2.479152 2.360492 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 -0.530656 -1.498787 0.000000 2 1 0 0.500733 -1.820994 0.000000 3 1 0 -1.234875 -2.318835 0.000000 4 6 0 -0.907782 -0.220025 0.000000 5 6 0 0.000000 0.933663 0.000000 6 6 0 1.332158 0.868796 0.000000 7 1 0 1.889336 -0.057450 0.000000 8 1 0 1.963348 1.746746 0.000000 9 1 0 -1.969940 0.046533 0.000000 10 1 0 -0.510930 1.902122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7737585 5.8619382 4.5718530 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 70.7162716758 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: "H:\y3c\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000337 Ang= 0.04 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=887897. 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=4.95D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469287256892E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001754733 -0.001750947 0.000000000 2 1 -0.000161406 -0.000220371 0.000000000 3 1 0.000127351 -0.000319004 0.000000000 4 6 0.001142638 0.002309091 0.000000000 5 6 -0.000838052 0.001901527 0.000000000 6 6 0.001442206 -0.001286947 0.000000000 7 1 0.000156847 0.000035381 0.000000000 8 1 -0.000353273 -0.000253615 0.000000000 9 1 -0.000218190 -0.000180952 0.000000000 10 1 0.000456613 -0.000234163 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309091 RMS 0.000848292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903609 RMS 0.000658840 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.80D-04 DEPred=-1.93D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.0677D+00 1.2815D-01 Trust test= 9.34D-01 RLast= 4.27D-02 DXMaxT set to 6.35D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01208 0.01530 0.02070 0.02070 Eigenvalues --- 0.02681 0.02681 0.12443 0.15885 0.16000 Eigenvalues --- 0.16000 0.16023 0.16151 0.21162 0.22017 Eigenvalues --- 0.30433 0.33394 0.37214 0.37231 0.37256 Eigenvalues --- 0.37373 0.52598 0.56811 0.75048 RFO step: Lambda=-2.41338517D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.07913. Iteration 1 RMS(Cart)= 0.00283220 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04194 0.00015 0.00021 0.00002 0.00023 2.04217 R2 2.04266 -0.00014 0.00000 -0.00040 -0.00041 2.04225 R3 2.51941 0.00290 0.00076 0.00377 0.00453 2.52394 R4 2.77414 0.00086 0.00082 0.00053 0.00136 2.77550 R5 2.06943 -0.00008 -0.00147 0.00153 0.00007 2.06950 R6 2.52040 0.00195 0.00078 0.00151 0.00229 2.52269 R7 2.06920 -0.00003 -0.00157 0.00169 0.00012 2.06932 R8 2.04263 -0.00009 0.00020 -0.00070 -0.00050 2.04213 R9 2.04335 -0.00036 -0.00003 -0.00105 -0.00108 2.04227 A1 1.97756 -0.00037 0.00093 -0.00326 -0.00233 1.97522 A2 2.16038 0.00010 -0.00005 0.00053 0.00049 2.16086 A3 2.14525 0.00027 -0.00088 0.00272 0.00185 2.14710 A4 2.18814 -0.00010 0.00008 -0.00106 -0.00099 2.18715 A5 2.10346 -0.00023 0.00047 -0.00166 -0.00119 2.10227 A6 1.99159 0.00033 -0.00055 0.00273 0.00218 1.99376 A7 2.18881 -0.00024 0.00009 -0.00183 -0.00174 2.18707 A8 1.98946 0.00065 -0.00052 0.00482 0.00430 1.99376 A9 2.10491 -0.00041 0.00043 -0.00298 -0.00256 2.10236 A10 2.16101 0.00002 -0.00014 0.00001 -0.00012 2.16088 A11 2.14546 0.00024 -0.00098 0.00254 0.00155 2.14702 A12 1.97672 -0.00025 0.00112 -0.00255 -0.00143 1.97529 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.002832 0.001200 NO Predicted change in Energy=-1.340596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.664144 1.741498 -1.051877 2 1 0 -3.283257 0.730178 -1.051877 3 1 0 -4.743799 1.789288 -1.051877 4 6 0 -2.887523 2.828105 -1.051877 5 6 0 -1.418806 2.821957 -1.051877 6 6 0 -0.651772 1.729366 -1.051877 7 1 0 -1.041163 0.721311 -1.051877 8 1 0 0.428255 1.768121 -1.051877 9 1 0 -3.332856 3.828601 -1.051877 10 1 0 -0.965157 3.818605 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080668 0.000000 3 H 1.080712 1.804134 0.000000 4 C 1.335610 2.134925 2.127182 0.000000 5 C 2.491774 2.802092 3.481665 1.468730 0.000000 6 C 3.012396 2.814798 4.092466 2.491146 1.334951 7 H 2.814393 2.242111 3.853581 2.801361 2.134322 8 H 4.092485 3.853913 5.172097 3.481084 2.126547 9 H 2.113233 3.098821 2.479831 1.095133 2.162619 10 H 3.405717 3.861602 4.289087 2.162541 1.095036 6 7 8 9 10 6 C 0.000000 7 H 1.080649 0.000000 8 H 1.080722 1.804163 0.000000 9 H 3.405143 3.860973 4.288535 0.000000 10 H 2.112611 3.098227 2.479128 2.367721 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 1.333849 -0.866478 0.000000 2 1 0 1.888252 0.061142 0.000000 3 1 0 1.968507 -1.741205 0.000000 4 6 0 0.000000 -0.935053 0.000000 5 6 0 -0.909432 0.218247 0.000000 6 6 0 -0.531790 1.498670 0.000000 7 1 0 0.499540 1.821409 0.000000 8 1 0 -1.234413 2.319815 0.000000 9 1 0 -0.505817 -1.906374 0.000000 10 1 0 -1.971832 -0.047100 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7068644 5.8609382 4.5679974 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 70.6942125802 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: "H:\y3c\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785603 0.000000 0.000000 -0.618731 Ang= -76.45 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=887897. 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=1.38D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469153980295E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 0.000145083 0.000516830 0.000000000 2 1 -0.000014585 0.000006482 0.000000000 3 1 0.000195535 -0.000026760 0.000000000 4 6 -0.000060043 -0.000131398 0.000000000 5 6 -0.000507332 0.000496991 0.000000000 6 6 0.000366787 -0.000165912 0.000000000 7 1 0.000026887 -0.000048404 0.000000000 8 1 -0.000157784 -0.000061011 0.000000000 9 1 -0.000018479 -0.000338210 0.000000000 10 1 0.000023931 -0.000248609 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516830 RMS 0.000201947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593557 RMS 0.000160568 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-05 DEPred=-1.34D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-03 DXNew= 1.0677D+00 2.6494D-02 Trust test= 9.94D-01 RLast= 8.83D-03 DXMaxT set to 6.35D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01205 0.01528 0.02070 0.02070 Eigenvalues --- 0.02681 0.02681 0.11597 0.14666 0.16000 Eigenvalues --- 0.16000 0.16032 0.16231 0.20439 0.22038 Eigenvalues --- 0.30436 0.34223 0.36763 0.37230 0.37333 Eigenvalues --- 0.37466 0.52593 0.62967 0.80985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.31903933D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99575 0.00425 Iteration 1 RMS(Cart)= 0.00107674 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04217 -0.00001 0.00000 -0.00002 -0.00002 2.04214 R2 2.04225 -0.00020 0.00000 -0.00058 -0.00058 2.04167 R3 2.52394 -0.00059 -0.00002 -0.00063 -0.00065 2.52329 R4 2.77550 -0.00025 -0.00001 -0.00073 -0.00073 2.77476 R5 2.06950 -0.00030 0.00000 -0.00078 -0.00078 2.06872 R6 2.52269 0.00036 -0.00001 0.00099 0.00098 2.52367 R7 2.06932 -0.00022 0.00000 -0.00063 -0.00063 2.06869 R8 2.04213 0.00004 0.00000 0.00002 0.00002 2.04215 R9 2.04227 -0.00016 0.00000 -0.00056 -0.00055 2.04171 A1 1.97522 -0.00002 0.00001 -0.00026 -0.00025 1.97498 A2 2.16086 0.00000 0.00000 0.00003 0.00003 2.16089 A3 2.14710 0.00002 -0.00001 0.00023 0.00022 2.14732 A4 2.18715 -0.00008 0.00000 -0.00053 -0.00053 2.18662 A5 2.10227 -0.00012 0.00001 -0.00088 -0.00087 2.10140 A6 1.99376 0.00020 -0.00001 0.00141 0.00140 1.99517 A7 2.18707 -0.00004 0.00001 -0.00048 -0.00047 2.18660 A8 1.99376 0.00015 -0.00002 0.00139 0.00137 1.99513 A9 2.10236 -0.00011 0.00001 -0.00091 -0.00090 2.10145 A10 2.16088 0.00002 0.00000 0.00006 0.00006 2.16094 A11 2.14702 0.00005 -0.00001 0.00037 0.00036 2.14738 A12 1.97529 -0.00007 0.00001 -0.00043 -0.00042 1.97486 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.002614 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-1.149895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663326 1.741879 -1.051877 2 1 0 -3.281873 0.730784 -1.051877 3 1 0 -4.742714 1.788779 -1.051877 4 6 0 -2.887545 2.828664 -1.051877 5 6 0 -1.419216 2.822609 -1.051877 6 6 0 -0.652330 1.729282 -1.051877 7 1 0 -1.042076 0.721351 -1.051877 8 1 0 0.427433 1.767195 -1.051877 9 1 0 -3.334173 3.828128 -1.051877 10 1 0 -0.964402 3.818359 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080656 0.000000 3 H 1.080407 1.803721 0.000000 4 C 1.335266 2.134617 2.126737 0.000000 5 C 2.490784 2.800932 3.480580 1.468342 0.000000 6 C 3.011022 2.812738 4.090817 2.490949 1.335469 7 H 2.812904 2.239817 3.851509 2.801165 2.134835 8 H 4.090837 3.851377 5.170192 3.480776 2.126973 9 H 2.112055 3.097785 2.478494 1.094717 2.162899 10 H 3.405284 3.860543 4.288920 2.162863 1.094703 6 7 8 9 10 6 C 0.000000 7 H 1.080660 0.000000 8 H 1.080429 1.803676 0.000000 9 H 3.405501 3.860800 4.289188 0.000000 10 H 2.112258 3.097983 2.478807 2.369791 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 -0.531756 -1.498161 0.000000 2 1 0 0.499608 -1.820815 0.000000 3 1 0 -1.233850 -2.319345 0.000000 4 6 0 -0.909604 -0.217471 0.000000 5 6 0 0.000000 0.935199 0.000000 6 6 0 1.333645 0.865424 0.000000 7 1 0 1.887279 -0.062648 0.000000 8 1 0 1.969174 1.739168 0.000000 9 1 0 -1.971973 0.046687 0.000000 10 1 0 -0.503944 1.907010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6986167 5.8654744 4.5703505 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 70.7011314384 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: "H:\y3c\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785101 0.000000 0.000000 0.619368 Ang= 76.54 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=887897. 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=5.51D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142788407E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-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 -0.000064657 0.000036048 0.000000000 2 1 -0.000006822 -0.000038397 0.000000000 3 1 0.000018930 -0.000021451 0.000000000 4 6 0.000035751 0.000080422 0.000000000 5 6 0.000123277 -0.000134191 0.000000000 6 6 -0.000071843 0.000245708 0.000000000 7 1 -0.000003159 -0.000019266 0.000000000 8 1 -0.000042861 -0.000004951 0.000000000 9 1 0.000008894 -0.000065932 0.000000000 10 1 0.000002490 -0.000077991 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245708 RMS 0.000065080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249014 RMS 0.000050692 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-06 DEPred=-1.15D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-03 DXNew= 1.0677D+00 9.4457D-03 Trust test= 9.73D-01 RLast= 3.15D-03 DXMaxT set to 6.35D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.01204 0.01526 0.02070 0.02070 Eigenvalues --- 0.02681 0.02681 0.10286 0.14128 0.16000 Eigenvalues --- 0.16004 0.16039 0.16263 0.21174 0.22039 Eigenvalues --- 0.31016 0.33134 0.36633 0.37231 0.37335 Eigenvalues --- 0.37512 0.52582 0.75383 0.80055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.15641289D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97421 0.03092 -0.00514 Iteration 1 RMS(Cart)= 0.00023293 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00003 0.00000 0.00008 0.00008 2.04223 R2 2.04167 -0.00002 0.00001 -0.00011 -0.00010 2.04157 R3 2.52329 0.00005 0.00004 0.00003 0.00007 2.52335 R4 2.77476 0.00001 0.00003 0.00005 0.00007 2.77483 R5 2.06872 -0.00006 0.00002 -0.00021 -0.00019 2.06852 R6 2.52367 -0.00025 -0.00001 -0.00032 -0.00033 2.52334 R7 2.06869 -0.00007 0.00002 -0.00020 -0.00019 2.06850 R8 2.04215 0.00002 0.00000 0.00006 0.00006 2.04221 R9 2.04171 -0.00004 0.00001 -0.00016 -0.00015 2.04156 A1 1.97498 -0.00003 -0.00001 -0.00019 -0.00019 1.97478 A2 2.16089 0.00001 0.00000 0.00008 0.00008 2.16097 A3 2.14732 0.00001 0.00000 0.00011 0.00011 2.14743 A4 2.18662 0.00003 0.00001 0.00012 0.00013 2.18675 A5 2.10140 -0.00004 0.00002 -0.00031 -0.00030 2.10110 A6 1.99517 0.00000 -0.00002 0.00019 0.00017 1.99534 A7 2.18660 0.00003 0.00000 0.00011 0.00011 2.18671 A8 1.99513 0.00002 -0.00001 0.00027 0.00026 1.99539 A9 2.10145 -0.00005 0.00001 -0.00038 -0.00037 2.10108 A10 2.16094 0.00000 0.00000 0.00003 0.00003 2.16097 A11 2.14738 0.00000 0.00000 0.00006 0.00006 2.14744 A12 1.97486 -0.00001 0.00000 -0.00009 -0.00009 1.97478 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-8.853432D-08 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 = 0.0 ! ! R4 R(4,5) 1.4683 -DE/DX = 0.0 ! ! R5 R(4,9) 1.0947 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3355 -DE/DX = -0.0002 ! ! R7 R(5,10) 1.0947 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1578 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8098 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0324 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.2841 -DE/DX = 0.0 ! ! A5 A(1,4,9) 120.4013 -DE/DX = 0.0 ! ! A6 A(5,4,9) 114.3146 -DE/DX = 0.0 ! ! A7 A(4,5,6) 125.283 -DE/DX = 0.0 ! ! A8 A(4,5,10) 114.3125 -DE/DX = 0.0 ! ! A9 A(6,5,10) 120.4045 -DE/DX = -0.0001 ! ! A10 A(5,6,7) 123.8128 -DE/DX = 0.0 ! ! A11 A(5,6,8) 123.0358 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1514 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,5,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D9 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D10 D(4,5,6,8) 180.0 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663326 1.741879 -1.051877 2 1 0 -3.281873 0.730784 -1.051877 3 1 0 -4.742714 1.788779 -1.051877 4 6 0 -2.887545 2.828664 -1.051877 5 6 0 -1.419216 2.822609 -1.051877 6 6 0 -0.652330 1.729282 -1.051877 7 1 0 -1.042076 0.721351 -1.051877 8 1 0 0.427433 1.767195 -1.051877 9 1 0 -3.334173 3.828128 -1.051877 10 1 0 -0.964402 3.818359 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080656 0.000000 3 H 1.080407 1.803721 0.000000 4 C 1.335266 2.134617 2.126737 0.000000 5 C 2.490784 2.800932 3.480580 1.468342 0.000000 6 C 3.011022 2.812738 4.090817 2.490949 1.335469 7 H 2.812904 2.239817 3.851509 2.801165 2.134835 8 H 4.090837 3.851377 5.170192 3.480776 2.126973 9 H 2.112055 3.097785 2.478494 1.094717 2.162899 10 H 3.405284 3.860543 4.288920 2.162863 1.094703 6 7 8 9 10 6 C 0.000000 7 H 1.080660 0.000000 8 H 1.080429 1.803676 0.000000 9 H 3.405501 3.860800 4.289188 0.000000 10 H 2.112258 3.097983 2.478807 2.369791 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 -0.531756 -1.498161 0.000000 2 1 0 0.499608 -1.820815 0.000000 3 1 0 -1.233850 -2.319345 0.000000 4 6 0 -0.909604 -0.217471 0.000000 5 6 0 0.000000 0.935199 0.000000 6 6 0 1.333645 0.865424 0.000000 7 1 0 1.887279 -0.062648 0.000000 8 1 0 1.969174 1.739168 0.000000 9 1 0 -1.971973 0.046687 0.000000 10 1 0 -0.503944 1.907010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6986167 5.8654744 4.5703505 ********************************************************************** 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 -- -1.03443 -0.94031 -0.80966 -0.67667 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52087 -0.45604 -0.43939 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16137 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94031 -0.80966 -0.67667 -0.62059 1 1 C 1S 0.37215 -0.47530 0.36558 -0.23637 0.05431 2 1PX -0.01481 0.07050 0.05380 -0.17508 -0.33406 3 1PY 0.15478 -0.08137 -0.15788 0.31017 -0.19975 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15120 -0.16809 0.23397 -0.26256 -0.14132 6 3 H 1S 0.12411 -0.21216 0.21782 -0.19460 0.26282 7 4 C 1S 0.50475 -0.32677 -0.29122 0.30673 -0.01063 8 1PX 0.11096 0.05351 0.05417 -0.21177 -0.43069 9 1PY -0.01492 0.24186 -0.32546 -0.04376 -0.05122 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.50441 0.32731 -0.29122 -0.30674 -0.01050 12 1PX 0.04007 0.22273 0.32914 0.00661 -0.05028 13 1PY -0.10455 0.10815 0.02298 -0.21601 0.43081 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.37168 0.47562 0.36568 0.23635 0.05427 16 1PX -0.15384 -0.09567 0.16604 0.34236 0.11643 17 1PY -0.02162 0.04960 -0.01562 -0.09804 0.37120 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.15104 0.16824 0.23403 0.26248 -0.14132 20 8 H 1S 0.12393 0.21226 0.21787 0.19466 0.26265 21 9 H 1S 0.17941 -0.14390 -0.20643 0.26400 0.26150 22 10 H 1S 0.17928 0.14411 -0.20644 -0.26392 0.26156 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52087 -0.45604 -0.43939 -0.43740 1 1 C 1S -0.01543 0.04074 -0.03627 0.00188 0.00000 2 1PX -0.27712 0.33446 0.37656 0.29792 0.00000 3 1PY 0.36968 0.36784 -0.15631 0.18303 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43730 5 2 H 1S -0.28171 0.15351 0.28813 0.20862 0.00000 6 3 H 1S -0.08486 -0.33750 -0.11946 -0.27510 0.00000 7 4 C 1S 0.01052 0.04939 0.08358 -0.05106 0.00000 8 1PX 0.06185 0.23476 -0.27747 -0.37906 0.00000 9 1PY -0.42676 -0.16755 0.22492 -0.23845 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55591 11 5 C 1S 0.01057 -0.04943 -0.08353 -0.05114 0.00000 12 1PX 0.42948 -0.21757 0.28314 0.14399 0.00000 13 1PY 0.03909 0.18949 -0.21788 0.42396 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.55567 15 6 C 1S -0.01538 -0.04074 0.03629 0.00192 0.00000 16 1PX -0.42399 0.28008 -0.23949 -0.10892 0.00000 17 1PY 0.18361 0.41096 0.33020 -0.33203 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.43699 19 7 H 1S -0.28171 -0.15359 -0.28829 0.20839 0.00000 20 8 H 1S -0.08484 0.33760 0.11970 -0.27497 0.00000 21 9 H 1S -0.11689 -0.16705 0.31682 0.23587 0.00000 22 10 H 1S -0.11686 0.16712 -0.31696 0.23563 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01103 0.07395 0.16137 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01000 -0.09261 2 1PX 0.00000 0.00000 0.00000 0.09256 0.23846 3 1PY 0.00000 0.00000 0.00000 0.10702 -0.21726 4 1PZ -0.56523 0.55570 -0.42483 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24190 6 3 H 1S 0.00000 0.00000 0.00000 0.22258 0.08031 7 4 C 1S 0.00000 0.00000 0.00000 0.27625 -0.02253 8 1PX 0.00000 0.00000 0.00000 0.38160 0.30665 9 1PY 0.00000 0.00000 0.00000 0.44333 -0.26154 10 1PZ -0.42456 -0.43703 0.56544 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 -0.27629 -0.02218 12 1PX 0.00000 0.00000 0.00000 0.34240 0.32578 13 1PY 0.00000 0.00000 0.00000 0.47425 -0.23732 14 1PZ 0.42486 -0.43726 -0.56526 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.01002 -0.09283 16 1PX 0.00000 0.00000 0.00000 0.08250 0.26697 17 1PY 0.00000 0.00000 0.00000 0.11490 -0.18137 18 1PZ 0.56547 0.55588 0.42460 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.09288 -0.24174 20 8 H 1S 0.00000 0.00000 0.00000 -0.22253 0.08032 21 9 H 1S 0.00000 0.00000 0.00000 0.05697 0.39944 22 10 H 1S 0.00000 0.00000 0.00000 -0.05700 0.39908 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21557 0.21591 0.23005 0.23270 1 1 C 1S -0.13076 0.16124 0.12461 0.42516 0.19097 2 1PX -0.16857 -0.24298 0.20110 0.10473 -0.29133 3 1PY -0.07812 0.38107 0.42107 -0.14866 -0.24842 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.25859 0.22190 -0.17495 -0.39190 0.05531 6 3 H 1S -0.06360 -0.01251 0.33812 -0.32369 -0.46000 7 4 C 1S 0.34914 -0.28793 -0.26933 -0.01890 0.04136 8 1PX -0.17709 -0.15264 -0.03363 -0.08653 0.25169 9 1PY 0.13149 0.31006 0.23769 0.11825 0.10506 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S -0.35076 0.30684 -0.24584 -0.01827 -0.03984 12 1PX 0.16789 0.35356 -0.21533 -0.13484 0.04392 13 1PY -0.14205 -0.07424 -0.02710 0.05651 0.27054 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.13160 -0.17051 0.11211 0.42522 -0.19136 16 1PX -0.03860 0.45188 -0.33093 0.16978 -0.17302 17 1PY -0.18392 -0.12651 -0.30237 -0.06725 -0.34266 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.25994 -0.20833 -0.18914 -0.39229 -0.05654 20 8 H 1S 0.06543 -0.01102 0.33773 -0.32417 0.46098 21 9 H 1S -0.45286 0.01223 0.10381 -0.07450 0.15690 22 10 H 1S 0.45383 -0.02007 0.09990 -0.07470 -0.15871 21 22 V V Eigenvalues -- 0.23402 0.24475 1 1 C 1S 0.14669 -0.36587 2 1PX -0.32992 -0.18011 3 1PY 0.07762 0.03720 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18538 0.41341 6 3 H 1S -0.24515 0.15211 7 4 C 1S -0.30093 -0.02257 8 1PX 0.22322 0.23626 9 1PY 0.13575 -0.18671 10 1PZ 0.00000 0.00000 11 5 C 1S -0.30062 0.02303 12 1PX -0.07977 -0.23621 13 1PY -0.24715 0.18658 14 1PZ 0.00000 0.00000 15 6 C 1S 0.14582 0.36541 16 1PX -0.15243 0.07833 17 1PY 0.30081 -0.16664 18 1PZ 0.00000 0.00000 19 7 H 1S 0.18449 -0.41331 20 8 H 1S -0.24299 -0.15186 21 9 H 1S 0.33557 0.21737 22 10 H 1S 0.33440 -0.21768 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.01739 1.13910 3 1PY -0.06062 0.02431 1.04302 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55324 0.78348 -0.21519 0.00000 0.84847 6 3 H 1S 0.55662 -0.55022 -0.59594 0.00000 -0.00074 7 4 C 1S 0.32468 -0.13293 0.49521 0.00000 0.00424 8 1PX 0.16057 0.05992 0.21564 0.00000 -0.00697 9 1PY -0.48154 0.20084 -0.54429 0.00000 0.01847 10 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 11 5 C 1S -0.00325 -0.01799 -0.01241 0.00000 -0.02033 12 1PX -0.00081 0.01237 0.01808 0.00000 0.01646 13 1PY 0.01673 0.00224 0.02829 0.00000 0.02194 14 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 15 6 C 1S -0.01942 -0.01388 -0.00486 0.00000 0.00204 16 1PX 0.00150 -0.01166 0.00896 0.00000 -0.00792 17 1PY 0.01463 0.01626 -0.00563 0.00000 -0.00949 18 1PZ 0.00000 0.00000 0.00000 -0.25705 0.00000 19 7 H 1S 0.00204 0.00738 0.00990 0.00000 0.03312 20 8 H 1S 0.00668 0.00521 -0.00158 0.00000 -0.00268 21 9 H 1S -0.00909 0.01722 -0.01859 0.00000 0.08904 22 10 H 1S 0.03978 -0.01129 0.05090 0.00000 0.00664 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01489 1.10540 8 1PX -0.00963 -0.05845 1.05614 9 1PY 0.00497 0.02710 -0.02553 0.97365 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 C 1S 0.05298 0.26357 0.31760 0.35511 0.00000 12 1PX -0.04308 -0.27152 -0.20642 -0.33809 0.00000 13 1PY -0.06706 -0.39145 -0.39543 -0.38180 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.25705 15 6 C 1S 0.00668 -0.00325 -0.01647 -0.00311 0.00000 16 1PX 0.00275 0.00789 0.02285 0.02058 0.00000 17 1PY -0.00470 0.02038 0.00474 0.01782 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 19 7 H 1S -0.00268 -0.02033 -0.01751 -0.02111 0.00000 20 8 H 1S 0.00712 0.05296 0.05518 0.05748 0.00000 21 9 H 1S -0.02250 0.56170 -0.78254 0.19530 0.00000 22 10 H 1S -0.01326 -0.02342 -0.01940 -0.01616 0.00000 11 12 13 14 15 11 5 C 1S 1.10544 12 1PX -0.03992 0.98960 13 1PY 0.05055 -0.04142 1.04012 14 1PZ 0.00000 0.00000 0.00000 0.97857 15 6 C 1S 0.32463 0.50566 -0.04421 0.00000 1.12021 16 1PX -0.51251 -0.60586 0.05652 0.00000 0.06297 17 1PY 0.01416 0.04171 0.12140 0.00000 -0.00281 18 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 19 7 H 1S 0.00422 -0.01961 0.00249 0.00000 0.55327 20 8 H 1S -0.01490 -0.00710 0.00821 0.00000 0.55664 21 9 H 1S -0.02343 0.01120 0.02262 0.00000 0.03979 22 10 H 1S 0.56173 -0.37186 0.71569 0.00000 -0.00911 16 17 18 19 20 16 1PX 1.03717 17 1PY -0.00004 1.14489 18 1PZ 0.00000 0.00000 1.02143 19 7 H 1S 0.39141 -0.71199 0.00000 0.84849 20 8 H 1S 0.45168 0.67369 0.00000 -0.00074 0.85174 21 9 H 1S -0.05215 -0.00084 0.00000 0.00664 -0.01326 22 10 H 1S 0.02210 -0.01242 0.00000 0.08902 -0.02249 21 22 21 9 H 1S 0.86232 22 10 H 1S -0.01267 0.86233 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.13910 3 1PY 0.00000 0.00000 1.04302 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10540 8 1PX 0.00000 0.00000 1.05614 9 1PY 0.00000 0.00000 0.00000 0.97365 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10544 12 1PX 0.00000 0.98960 13 1PY 0.00000 0.00000 1.04012 14 1PZ 0.00000 0.00000 0.00000 0.97857 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12021 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.03717 17 1PY 0.00000 1.14489 18 1PZ 0.00000 0.00000 1.02143 19 7 H 1S 0.00000 0.00000 0.00000 0.84849 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 0.86233 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.13910 3 1PY 1.04302 4 1PZ 1.02143 5 2 H 1S 0.84847 6 3 H 1S 0.85173 7 4 C 1S 1.10540 8 1PX 1.05614 9 1PY 0.97365 10 1PZ 0.97857 11 5 C 1S 1.10544 12 1PX 0.98960 13 1PY 1.04012 14 1PZ 0.97857 15 6 C 1S 1.12021 16 1PX 1.03717 17 1PY 1.14489 18 1PZ 1.02143 19 7 H 1S 0.84849 20 8 H 1S 0.85174 21 9 H 1S 0.86232 22 10 H 1S 0.86233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848472 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113756 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113734 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323707 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848485 0.000000 0.000000 0.000000 8 H 0.000000 0.851739 0.000000 0.000000 9 H 0.000000 0.000000 0.862324 0.000000 10 H 0.000000 0.000000 0.000000 0.862330 Mulliken charges: 1 1 C -0.323720 2 H 0.151528 3 H 0.148268 4 C -0.113756 5 C -0.113734 6 C -0.323707 7 H 0.151515 8 H 0.148261 9 H 0.137676 10 H 0.137670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023920 5 C 0.023936 6 C -0.023931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0452 Z= 0.0000 Tot= 0.0730 N-N= 7.070113143839D+01 E-N=-1.145178198851D+02 KE=-1.311494209157D+01 Symmetry A' KE=-1.164028024535D+01 Symmetry A" KE=-1.474661846219D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034435 -1.014440 2 O -0.940311 -0.917985 3 O -0.809664 -0.795595 4 O -0.676668 -0.666216 5 O -0.620593 -0.584015 6 O -0.550807 -0.482150 7 O -0.520869 -0.489631 8 O -0.456042 -0.443507 9 O -0.439389 -0.426602 10 O -0.437397 -0.402444 11 O -0.351662 -0.334886 12 V 0.011026 -0.246712 13 V 0.073952 -0.204917 14 V 0.161366 -0.165046 15 V 0.189890 -0.192058 16 V 0.213407 -0.227279 17 V 0.215569 -0.130058 18 V 0.215907 -0.165422 19 V 0.230046 -0.221657 20 V 0.232702 -0.178907 21 V 0.234017 -0.179225 22 V 0.244746 -0.191806 Total kinetic energy from orbitals=-1.311494209157D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|SCC215|02-Nov-2017|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-3.6633257174,1.7418789273,-1.051876 93|H,-3.281873326,0.7307844631,-1.05187693|H,-4.7427139429,1.788779097 9,-1.05187693|C,-2.8875453894,2.8286635836,-1.05187693|C,-1.4192163174 ,2.8226085228,-1.05187693|C,-0.6523300681,1.7292819684,-1.05187693|H,- 1.0420758827,0.7213508128,-1.05187693|H,0.4274334077,1.7671948298,-1.0 5187693|H,-3.3341734926,3.8281282978,-1.05187693|H,-0.9644023514,3.818 3594964,-1.05187693||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469143| RMSD=3.417e-009|RMSF=6.508e-005|Dipole=0.0001051,0.028727,0.|PG=CS [SG (C4H6)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:40:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3c\exercise 1\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6633257174,1.7418789273,-1.05187693 H,0,-3.281873326,0.7307844631,-1.05187693 H,0,-4.7427139429,1.7887790979,-1.05187693 C,0,-2.8875453894,2.8286635836,-1.05187693 C,0,-1.4192163174,2.8226085228,-1.05187693 C,0,-0.6523300681,1.7292819684,-1.05187693 H,0,-1.0420758827,0.7213508128,-1.05187693 H,0,0.4274334077,1.7671948298,-1.05187693 H,0,-3.3341734926,3.8281282978,-1.05187693 H,0,-0.9644023514,3.8183594964,-1.05187693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4683 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.0947 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3355 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1578 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8098 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0324 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 125.2841 calculate D2E/DX2 analytically ! ! A5 A(1,4,9) 120.4013 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 114.3146 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 125.283 calculate D2E/DX2 analytically ! ! A8 A(4,5,10) 114.3125 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 120.4045 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 123.8128 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 123.0358 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.1514 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,5,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663326 1.741879 -1.051877 2 1 0 -3.281873 0.730784 -1.051877 3 1 0 -4.742714 1.788779 -1.051877 4 6 0 -2.887545 2.828664 -1.051877 5 6 0 -1.419216 2.822609 -1.051877 6 6 0 -0.652330 1.729282 -1.051877 7 1 0 -1.042076 0.721351 -1.051877 8 1 0 0.427433 1.767195 -1.051877 9 1 0 -3.334173 3.828128 -1.051877 10 1 0 -0.964402 3.818359 -1.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080656 0.000000 3 H 1.080407 1.803721 0.000000 4 C 1.335266 2.134617 2.126737 0.000000 5 C 2.490784 2.800932 3.480580 1.468342 0.000000 6 C 3.011022 2.812738 4.090817 2.490949 1.335469 7 H 2.812904 2.239817 3.851509 2.801165 2.134835 8 H 4.090837 3.851377 5.170192 3.480776 2.126973 9 H 2.112055 3.097785 2.478494 1.094717 2.162899 10 H 3.405284 3.860543 4.288920 2.162863 1.094703 6 7 8 9 10 6 C 0.000000 7 H 1.080660 0.000000 8 H 1.080429 1.803676 0.000000 9 H 3.405501 3.860800 4.289188 0.000000 10 H 2.112258 3.097983 2.478807 2.369791 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 -0.531756 -1.498161 0.000000 2 1 0 0.499608 -1.820815 0.000000 3 1 0 -1.233850 -2.319345 0.000000 4 6 0 -0.909604 -0.217471 0.000000 5 6 0 0.000000 0.935199 0.000000 6 6 0 1.333645 0.865424 0.000000 7 1 0 1.887279 -0.062648 0.000000 8 1 0 1.969174 1.739168 0.000000 9 1 0 -1.971973 0.046687 0.000000 10 1 0 -0.503944 1.907010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6986167 5.8654744 4.5703505 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.004873914999 -2.831113702353 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 0.944122133963 -3.440841523120 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 -2.331638263307 -4.382926782171 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 -1.718902985788 -0.410960277126 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 C5 Shell 5 SP 6 bf 11 - 14 0.000000000000 1.767269397968 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 C6 Shell 6 SP 6 bf 15 - 18 2.520223752839 1.635413543161 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 H7 Shell 7 S 6 bf 19 - 19 3.566439965387 -0.118387371325 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 H8 Shell 8 S 6 bf 20 - 20 3.721199772223 3.286551155860 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 -3.726488841706 0.088224989097 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 -0.952315878871 3.603725761762 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 70.7011314384 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: "H:\y3c\exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142788409E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.13D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.48D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.61D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.26D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03443 -0.94031 -0.80966 -0.67667 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52087 -0.45604 -0.43939 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16137 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94031 -0.80966 -0.67667 -0.62059 1 1 C 1S 0.37215 -0.47530 0.36558 -0.23637 0.05431 2 1PX -0.01481 0.07050 0.05380 -0.17508 -0.33406 3 1PY 0.15478 -0.08137 -0.15788 0.31017 -0.19975 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15120 -0.16809 0.23397 -0.26256 -0.14132 6 3 H 1S 0.12411 -0.21216 0.21782 -0.19460 0.26282 7 4 C 1S 0.50475 -0.32677 -0.29122 0.30673 -0.01063 8 1PX 0.11096 0.05351 0.05417 -0.21177 -0.43069 9 1PY -0.01492 0.24186 -0.32546 -0.04376 -0.05122 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.50441 0.32731 -0.29122 -0.30674 -0.01050 12 1PX 0.04007 0.22273 0.32914 0.00661 -0.05028 13 1PY -0.10455 0.10815 0.02298 -0.21601 0.43081 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.37168 0.47562 0.36568 0.23635 0.05427 16 1PX -0.15384 -0.09567 0.16604 0.34236 0.11643 17 1PY -0.02162 0.04960 -0.01562 -0.09804 0.37120 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.15104 0.16824 0.23402 0.26248 -0.14132 20 8 H 1S 0.12393 0.21226 0.21787 0.19466 0.26265 21 9 H 1S 0.17941 -0.14390 -0.20643 0.26400 0.26150 22 10 H 1S 0.17928 0.14411 -0.20644 -0.26392 0.26156 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52087 -0.45604 -0.43939 -0.43740 1 1 C 1S -0.01543 0.04074 -0.03627 0.00188 0.00000 2 1PX -0.27712 0.33446 0.37656 0.29792 0.00000 3 1PY 0.36968 0.36784 -0.15631 0.18303 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43730 5 2 H 1S -0.28171 0.15351 0.28813 0.20862 0.00000 6 3 H 1S -0.08486 -0.33750 -0.11946 -0.27510 0.00000 7 4 C 1S 0.01052 0.04939 0.08358 -0.05106 0.00000 8 1PX 0.06185 0.23476 -0.27747 -0.37906 0.00000 9 1PY -0.42676 -0.16755 0.22492 -0.23845 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55591 11 5 C 1S 0.01057 -0.04943 -0.08353 -0.05114 0.00000 12 1PX 0.42948 -0.21757 0.28314 0.14399 0.00000 13 1PY 0.03909 0.18949 -0.21788 0.42396 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.55567 15 6 C 1S -0.01538 -0.04074 0.03629 0.00192 0.00000 16 1PX -0.42399 0.28008 -0.23949 -0.10892 0.00000 17 1PY 0.18361 0.41096 0.33020 -0.33203 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.43699 19 7 H 1S -0.28171 -0.15359 -0.28829 0.20839 0.00000 20 8 H 1S -0.08484 0.33760 0.11970 -0.27497 0.00000 21 9 H 1S -0.11689 -0.16705 0.31682 0.23587 0.00000 22 10 H 1S -0.11686 0.16712 -0.31696 0.23563 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01103 0.07395 0.16137 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01000 -0.09261 2 1PX 0.00000 0.00000 0.00000 0.09256 0.23846 3 1PY 0.00000 0.00000 0.00000 0.10702 -0.21726 4 1PZ -0.56523 0.55570 -0.42483 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24190 6 3 H 1S 0.00000 0.00000 0.00000 0.22258 0.08031 7 4 C 1S 0.00000 0.00000 0.00000 0.27625 -0.02253 8 1PX 0.00000 0.00000 0.00000 0.38160 0.30665 9 1PY 0.00000 0.00000 0.00000 0.44333 -0.26154 10 1PZ -0.42456 -0.43703 0.56544 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 -0.27629 -0.02218 12 1PX 0.00000 0.00000 0.00000 0.34240 0.32578 13 1PY 0.00000 0.00000 0.00000 0.47425 -0.23732 14 1PZ 0.42486 -0.43726 -0.56526 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.01002 -0.09283 16 1PX 0.00000 0.00000 0.00000 0.08250 0.26697 17 1PY 0.00000 0.00000 0.00000 0.11490 -0.18137 18 1PZ 0.56547 0.55588 0.42460 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.09288 -0.24174 20 8 H 1S 0.00000 0.00000 0.00000 -0.22253 0.08032 21 9 H 1S 0.00000 0.00000 0.00000 0.05697 0.39944 22 10 H 1S 0.00000 0.00000 0.00000 -0.05700 0.39908 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21557 0.21591 0.23005 0.23270 1 1 C 1S -0.13076 0.16124 0.12461 0.42516 0.19097 2 1PX -0.16857 -0.24298 0.20110 0.10473 -0.29133 3 1PY -0.07812 0.38107 0.42107 -0.14866 -0.24842 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.25859 0.22190 -0.17495 -0.39190 0.05531 6 3 H 1S -0.06360 -0.01251 0.33812 -0.32369 -0.46000 7 4 C 1S 0.34914 -0.28793 -0.26933 -0.01890 0.04136 8 1PX -0.17709 -0.15264 -0.03363 -0.08653 0.25169 9 1PY 0.13149 0.31006 0.23769 0.11825 0.10506 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S -0.35076 0.30684 -0.24584 -0.01827 -0.03984 12 1PX 0.16789 0.35356 -0.21533 -0.13484 0.04392 13 1PY -0.14205 -0.07424 -0.02710 0.05651 0.27054 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.13160 -0.17051 0.11211 0.42522 -0.19136 16 1PX -0.03860 0.45188 -0.33093 0.16978 -0.17302 17 1PY -0.18392 -0.12651 -0.30237 -0.06725 -0.34266 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.25994 -0.20833 -0.18914 -0.39229 -0.05654 20 8 H 1S 0.06543 -0.01102 0.33773 -0.32417 0.46098 21 9 H 1S -0.45286 0.01223 0.10381 -0.07450 0.15690 22 10 H 1S 0.45383 -0.02007 0.09990 -0.07470 -0.15871 21 22 V V Eigenvalues -- 0.23402 0.24475 1 1 C 1S 0.14669 -0.36587 2 1PX -0.32992 -0.18011 3 1PY 0.07762 0.03720 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18538 0.41341 6 3 H 1S -0.24515 0.15211 7 4 C 1S -0.30093 -0.02257 8 1PX 0.22322 0.23626 9 1PY 0.13575 -0.18671 10 1PZ 0.00000 0.00000 11 5 C 1S -0.30062 0.02303 12 1PX -0.07977 -0.23621 13 1PY -0.24715 0.18658 14 1PZ 0.00000 0.00000 15 6 C 1S 0.14582 0.36541 16 1PX -0.15243 0.07833 17 1PY 0.30081 -0.16664 18 1PZ 0.00000 0.00000 19 7 H 1S 0.18449 -0.41331 20 8 H 1S -0.24299 -0.15186 21 9 H 1S 0.33557 0.21737 22 10 H 1S 0.33440 -0.21768 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.01739 1.13910 3 1PY -0.06062 0.02431 1.04302 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55324 0.78348 -0.21519 0.00000 0.84847 6 3 H 1S 0.55662 -0.55022 -0.59594 0.00000 -0.00074 7 4 C 1S 0.32468 -0.13293 0.49521 0.00000 0.00424 8 1PX 0.16057 0.05992 0.21564 0.00000 -0.00697 9 1PY -0.48154 0.20084 -0.54429 0.00000 0.01847 10 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 11 5 C 1S -0.00325 -0.01799 -0.01241 0.00000 -0.02033 12 1PX -0.00081 0.01237 0.01808 0.00000 0.01646 13 1PY 0.01673 0.00224 0.02829 0.00000 0.02194 14 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 15 6 C 1S -0.01942 -0.01388 -0.00486 0.00000 0.00204 16 1PX 0.00150 -0.01166 0.00896 0.00000 -0.00792 17 1PY 0.01463 0.01626 -0.00563 0.00000 -0.00949 18 1PZ 0.00000 0.00000 0.00000 -0.25705 0.00000 19 7 H 1S 0.00204 0.00738 0.00990 0.00000 0.03312 20 8 H 1S 0.00668 0.00521 -0.00158 0.00000 -0.00268 21 9 H 1S -0.00909 0.01722 -0.01859 0.00000 0.08904 22 10 H 1S 0.03978 -0.01129 0.05090 0.00000 0.00664 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01489 1.10540 8 1PX -0.00963 -0.05845 1.05614 9 1PY 0.00497 0.02710 -0.02553 0.97365 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 C 1S 0.05298 0.26357 0.31760 0.35511 0.00000 12 1PX -0.04308 -0.27152 -0.20642 -0.33809 0.00000 13 1PY -0.06706 -0.39145 -0.39543 -0.38180 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.25705 15 6 C 1S 0.00668 -0.00325 -0.01647 -0.00311 0.00000 16 1PX 0.00275 0.00789 0.02285 0.02058 0.00000 17 1PY -0.00470 0.02038 0.00474 0.01782 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 19 7 H 1S -0.00268 -0.02033 -0.01751 -0.02111 0.00000 20 8 H 1S 0.00712 0.05296 0.05518 0.05748 0.00000 21 9 H 1S -0.02250 0.56170 -0.78254 0.19530 0.00000 22 10 H 1S -0.01326 -0.02342 -0.01940 -0.01616 0.00000 11 12 13 14 15 11 5 C 1S 1.10544 12 1PX -0.03992 0.98960 13 1PY 0.05055 -0.04142 1.04012 14 1PZ 0.00000 0.00000 0.00000 0.97857 15 6 C 1S 0.32463 0.50566 -0.04421 0.00000 1.12021 16 1PX -0.51251 -0.60586 0.05652 0.00000 0.06297 17 1PY 0.01416 0.04171 0.12140 0.00000 -0.00281 18 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 19 7 H 1S 0.00422 -0.01961 0.00249 0.00000 0.55327 20 8 H 1S -0.01490 -0.00710 0.00821 0.00000 0.55664 21 9 H 1S -0.02343 0.01120 0.02262 0.00000 0.03979 22 10 H 1S 0.56173 -0.37186 0.71569 0.00000 -0.00911 16 17 18 19 20 16 1PX 1.03717 17 1PY -0.00004 1.14489 18 1PZ 0.00000 0.00000 1.02143 19 7 H 1S 0.39141 -0.71199 0.00000 0.84849 20 8 H 1S 0.45168 0.67369 0.00000 -0.00074 0.85174 21 9 H 1S -0.05215 -0.00084 0.00000 0.00664 -0.01326 22 10 H 1S 0.02210 -0.01242 0.00000 0.08902 -0.02249 21 22 21 9 H 1S 0.86232 22 10 H 1S -0.01267 0.86233 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.13910 3 1PY 0.00000 0.00000 1.04302 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10540 8 1PX 0.00000 0.00000 1.05614 9 1PY 0.00000 0.00000 0.00000 0.97365 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10544 12 1PX 0.00000 0.98960 13 1PY 0.00000 0.00000 1.04012 14 1PZ 0.00000 0.00000 0.00000 0.97857 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12021 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.03717 17 1PY 0.00000 1.14489 18 1PZ 0.00000 0.00000 1.02143 19 7 H 1S 0.00000 0.00000 0.00000 0.84849 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 0.86233 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.13910 3 1PY 1.04302 4 1PZ 1.02143 5 2 H 1S 0.84847 6 3 H 1S 0.85173 7 4 C 1S 1.10540 8 1PX 1.05614 9 1PY 0.97365 10 1PZ 0.97857 11 5 C 1S 1.10544 12 1PX 0.98960 13 1PY 1.04012 14 1PZ 0.97857 15 6 C 1S 1.12021 16 1PX 1.03717 17 1PY 1.14489 18 1PZ 1.02143 19 7 H 1S 0.84849 20 8 H 1S 0.85174 21 9 H 1S 0.86232 22 10 H 1S 0.86233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848472 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113756 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113734 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323707 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848485 0.000000 0.000000 0.000000 8 H 0.000000 0.851739 0.000000 0.000000 9 H 0.000000 0.000000 0.862324 0.000000 10 H 0.000000 0.000000 0.000000 0.862330 Mulliken charges: 1 1 C -0.323720 2 H 0.151528 3 H 0.148268 4 C -0.113756 5 C -0.113734 6 C -0.323707 7 H 0.151515 8 H 0.148261 9 H 0.137676 10 H 0.137670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023920 5 C 0.023936 6 C -0.023931 APT charges: 1 1 C -0.417530 2 H 0.158488 3 H 0.198333 4 C -0.088068 5 C -0.088094 6 C -0.417510 7 H 0.158484 8 H 0.198328 9 H 0.148787 10 H 0.148782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060709 4 C 0.060719 5 C 0.060687 6 C -0.060698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0452 Z= 0.0000 Tot= 0.0730 N-N= 7.070113143839D+01 E-N=-1.145178198857D+02 KE=-1.311494209106D+01 Symmetry A' KE=-1.164028024487D+01 Symmetry A" KE=-1.474661846193D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034435 -1.014440 2 O -0.940311 -0.917985 3 O -0.809664 -0.795595 4 O -0.676668 -0.666216 5 O -0.620593 -0.584015 6 O -0.550807 -0.482150 7 O -0.520869 -0.489631 8 O -0.456042 -0.443507 9 O -0.439389 -0.426602 10 O -0.437397 -0.402444 11 O -0.351662 -0.334886 12 V 0.011026 -0.246712 13 V 0.073952 -0.204917 14 V 0.161366 -0.165046 15 V 0.189890 -0.192058 16 V 0.213407 -0.227279 17 V 0.215569 -0.130058 18 V 0.215907 -0.165422 19 V 0.230046 -0.221657 20 V 0.232702 -0.178907 21 V 0.234017 -0.179225 22 V 0.244746 -0.191806 Total kinetic energy from orbitals=-1.311494209106D+01 Exact polarizability: 44.255 6.679 47.433 0.000 0.000 6.698 Approx polarizability: 31.809 0.120 31.856 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.7441 -1.5643 -0.0228 -0.0015 0.0161 6.9543 Low frequencies --- 14.5814 283.5512 479.4837 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5957203 1.6206299 6.0196605 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -81.7285 283.5511 479.4837 Red. masses -- 1.5047 2.5506 1.1349 Frc consts -- 0.0059 0.1208 0.1537 IR Inten -- 0.0000 0.5843 7.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.20 0.14 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.29 0.40 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.42 -0.04 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 -0.08 -0.09 -0.23 0.00 0.00 0.00 0.04 7 1 0.00 0.00 -0.46 -0.32 -0.37 0.00 0.00 0.00 -0.39 8 1 0.00 0.00 0.11 0.13 -0.40 0.00 0.00 0.00 0.54 9 1 0.00 0.00 -0.50 -0.09 -0.07 0.00 0.00 0.00 0.22 10 1 0.00 0.00 0.50 0.05 0.11 0.00 0.00 0.00 0.22 4 5 6 A' A" A' Frequencies -- 559.2760 680.7841 910.6076 Red. masses -- 2.3532 1.3049 1.5080 Frc consts -- 0.4337 0.3563 0.7367 IR Inten -- 0.1807 0.0000 4.4335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 2 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 3 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 4 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 5 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 6 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 7 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 8 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 9 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 10 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 7 8 9 A" A" A" Frequencies -- 937.8242 985.7221 1041.9750 Red. masses -- 1.1598 1.4434 1.3557 Frc consts -- 0.6010 0.8263 0.8672 IR Inten -- 40.6154 0.0000 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 6 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 7 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.50 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 9 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 10 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 10 11 12 A' A" A' Frequencies -- 1043.9851 1048.9127 1132.9557 Red. masses -- 1.5815 1.3259 1.7292 Frc consts -- 1.0156 0.8595 1.3077 IR Inten -- 28.3876 157.4135 0.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.12 -0.04 0.06 0.00 2 1 -0.09 -0.40 0.00 0.00 0.00 -0.51 0.07 0.34 0.00 3 1 -0.33 0.38 0.00 0.00 0.00 -0.47 0.04 0.03 0.00 4 6 -0.11 -0.01 0.00 0.00 0.00 -0.03 0.16 0.05 0.00 5 6 0.01 -0.10 0.00 0.00 0.00 -0.03 -0.01 -0.17 0.00 6 6 0.04 0.11 0.00 0.00 0.00 0.12 -0.07 0.03 0.00 7 1 -0.36 -0.18 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 8 1 0.45 -0.23 0.00 0.00 0.00 -0.48 -0.02 -0.04 0.00 9 1 -0.14 -0.19 0.00 0.00 0.00 -0.05 0.26 0.53 0.00 10 1 -0.15 -0.18 0.00 0.00 0.00 -0.05 -0.46 -0.37 0.00 13 14 15 A' A' A' Frequencies -- 1268.6722 1299.5419 1330.9466 Red. masses -- 1.1186 1.2642 1.1004 Frc consts -- 1.0608 1.2579 1.1485 IR Inten -- 0.5119 0.0122 10.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.05 -0.01 0.00 -0.02 0.04 0.00 2 1 0.03 0.25 0.00 -0.07 -0.34 0.00 -0.17 -0.43 0.00 3 1 -0.08 0.07 0.00 0.09 -0.07 0.00 0.39 -0.30 0.00 4 6 0.04 0.02 0.00 -0.09 -0.04 0.00 0.00 0.04 0.00 5 6 0.01 0.04 0.00 0.01 0.09 0.00 0.04 0.01 0.00 6 6 0.04 -0.04 0.00 0.02 -0.05 0.00 0.05 -0.01 0.00 7 1 0.24 0.09 0.00 0.31 0.14 0.00 -0.38 -0.27 0.00 8 1 0.08 -0.06 0.00 0.09 -0.07 0.00 -0.38 0.30 0.00 9 1 -0.14 -0.63 0.00 0.09 0.59 0.00 -0.06 -0.19 0.00 10 1 -0.58 -0.28 0.00 -0.55 -0.22 0.00 -0.17 -0.11 0.00 16 17 18 A' A' A' Frequencies -- 1351.6242 1774.2871 1778.0003 Red. masses -- 1.2911 9.0192 8.1847 Frc consts -- 1.3897 16.7289 15.2447 IR Inten -- 31.9722 0.2041 0.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.09 0.32 0.00 0.12 -0.40 0.00 2 1 0.17 0.39 0.00 -0.19 0.02 0.00 0.24 -0.02 0.00 3 1 -0.42 0.32 0.00 0.09 0.14 0.00 -0.18 -0.14 0.00 4 6 -0.06 -0.07 0.00 0.00 -0.41 0.00 -0.12 0.46 0.00 5 6 0.05 0.07 0.00 0.51 0.09 0.00 0.37 -0.03 0.00 6 6 0.07 -0.02 0.00 -0.42 0.01 0.00 -0.33 0.02 0.00 7 1 -0.34 -0.26 0.00 -0.08 0.23 0.00 -0.06 0.18 0.00 8 1 -0.41 0.34 0.00 -0.13 -0.17 0.00 -0.07 -0.17 0.00 9 1 0.01 0.14 0.00 0.13 -0.19 0.00 -0.23 -0.17 0.00 10 1 -0.13 -0.04 0.00 0.18 -0.14 0.00 -0.16 -0.24 0.00 19 20 21 A' A' A' Frequencies -- 2719.6666 2722.3257 2744.5191 Red. masses -- 1.0796 1.0847 1.0823 Frc consts -- 4.7047 4.7363 4.8030 IR Inten -- 31.3937 1.0385 49.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.01 0.00 2 1 0.40 -0.15 0.00 0.43 -0.17 0.00 -0.23 0.09 0.00 3 1 0.23 0.30 0.00 0.26 0.35 0.00 -0.18 -0.24 0.00 4 6 0.03 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 5 6 -0.01 0.02 0.00 0.02 -0.01 0.00 -0.02 0.04 0.00 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 7 1 -0.25 0.37 0.00 0.26 -0.37 0.00 0.14 -0.20 0.00 8 1 0.25 0.30 0.00 -0.27 -0.33 0.00 -0.19 -0.23 0.00 9 1 -0.38 0.10 0.00 -0.31 0.08 0.00 -0.56 0.15 0.00 10 1 0.19 -0.36 0.00 -0.14 0.28 0.00 0.28 -0.52 0.00 22 23 24 A' A' A' Frequencies -- 2753.9680 2782.6487 2789.2062 Red. masses -- 1.0851 1.0552 1.0543 Frc consts -- 4.8488 4.8139 4.8328 IR Inten -- 134.1570 141.2637 74.2968 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 2 1 -0.19 0.08 0.00 0.47 -0.15 0.00 -0.47 0.15 0.00 3 1 -0.14 -0.18 0.00 -0.33 -0.38 0.00 0.33 0.39 0.00 4 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.05 0.00 0.00 0.05 0.00 0.00 7 1 -0.12 0.17 0.00 -0.25 0.43 0.00 -0.25 0.42 0.00 8 1 0.14 0.18 0.00 -0.30 -0.41 0.00 -0.29 -0.41 0.00 9 1 -0.61 0.16 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 10 1 -0.30 0.56 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.19139 307.68887 394.88027 X 0.61954 0.78496 0.00000 Y 0.78496 -0.61954 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99338 0.28150 0.21934 Rotational constants (GHZ): 20.69862 5.86547 4.57035 1 imaginary frequencies ignored. Zero-point vibrational energy 205880.2 (Joules/Mol) 49.20655 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.97 689.87 804.67 979.50 1310.16 (Kelvin) 1349.32 1418.23 1499.17 1502.06 1509.15 1630.07 1825.33 1869.75 1914.93 1944.68 2552.80 2558.14 3912.99 3916.81 3948.75 3962.34 4003.61 4013.04 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130390 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.189 3.832 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867802D-24 -24.061579 -55.403833 Total V=0 0.101632D+13 12.007030 27.647209 Vib (Bot) 0.150812D-35 -35.821563 -82.482197 Vib (Bot) 1 0.676774D+00 -0.169557 -0.390419 Vib (Bot) 2 0.348960D+00 -0.457224 -1.052798 Vib (Bot) 3 0.278095D+00 -0.555806 -1.279791 Vib (V=0) 0.176623D+01 0.247047 0.568846 Vib (V=0) 1 0.134144D+01 0.127571 0.293744 Vib (V=0) 2 0.110973D+01 0.045218 0.104119 Vib (V=0) 3 0.107213D+01 0.030249 0.069651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368444D+05 4.566372 10.514460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064657 0.000036049 0.000000000 2 1 -0.000006822 -0.000038397 0.000000000 3 1 0.000018930 -0.000021451 0.000000000 4 6 0.000035750 0.000080422 0.000000000 5 6 0.000123277 -0.000134191 0.000000000 6 6 -0.000071843 0.000245709 0.000000000 7 1 -0.000003159 -0.000019266 0.000000000 8 1 -0.000042861 -0.000004951 0.000000000 9 1 0.000008894 -0.000065932 0.000000000 10 1 0.000002490 -0.000077991 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245709 RMS 0.000065080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249014 RMS 0.000050692 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02023 0.02610 0.02669 Eigenvalues --- 0.04663 0.04665 0.08556 0.08611 0.10521 Eigenvalues --- 0.10527 0.11164 0.11550 0.13748 0.16958 Eigenvalues --- 0.26849 0.26927 0.27681 0.27887 0.28076 Eigenvalues --- 0.28147 0.43042 0.77039 0.78334 Eigenvalue 1 is -9.51D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D11 1 0.51729 0.49950 0.49949 0.48169 0.02240 D2 D12 D4 D3 D10 1 0.02239 0.01128 0.01128 -0.00753 -0.00752 Angle between quadratic step and forces= 41.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022363 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00003 0.00000 0.00013 0.00013 2.04228 R2 2.04167 -0.00002 0.00000 -0.00009 -0.00009 2.04158 R3 2.52329 0.00005 0.00000 0.00006 0.00006 2.52334 R4 2.77476 0.00001 0.00000 -0.00001 -0.00001 2.77476 R5 2.06872 -0.00006 0.00000 -0.00022 -0.00022 2.06849 R6 2.52367 -0.00025 0.00000 -0.00033 -0.00033 2.52334 R7 2.06869 -0.00007 0.00000 -0.00020 -0.00020 2.06849 R8 2.04215 0.00002 0.00000 0.00012 0.00012 2.04228 R9 2.04171 -0.00004 0.00000 -0.00013 -0.00013 2.04158 A1 1.97498 -0.00003 0.00000 -0.00029 -0.00029 1.97469 A2 2.16089 0.00001 0.00000 0.00011 0.00011 2.16099 A3 2.14732 0.00001 0.00000 0.00019 0.00019 2.14751 A4 2.18662 0.00003 0.00000 0.00014 0.00014 2.18676 A5 2.10140 -0.00004 0.00000 -0.00024 -0.00024 2.10116 A6 1.99517 0.00000 0.00000 0.00010 0.00010 1.99527 A7 2.18660 0.00003 0.00000 0.00016 0.00016 2.18676 A8 1.99513 0.00002 0.00000 0.00014 0.00014 1.99527 A9 2.10145 -0.00005 0.00000 -0.00030 -0.00030 2.10116 A10 2.16094 0.00000 0.00000 0.00005 0.00005 2.16099 A11 2.14738 0.00000 0.00000 0.00013 0.00013 2.14751 A12 1.97486 -0.00001 0.00000 -0.00018 -0.00018 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-8.797886D-08 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 = 0.0 ! ! R4 R(4,5) 1.4683 -DE/DX = 0.0 ! ! R5 R(4,9) 1.0947 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3355 -DE/DX = -0.0002 ! ! R7 R(5,10) 1.0947 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1578 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8098 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0324 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.2841 -DE/DX = 0.0 ! ! A5 A(1,4,9) 120.4013 -DE/DX = 0.0 ! ! A6 A(5,4,9) 114.3146 -DE/DX = 0.0 ! ! A7 A(4,5,6) 125.283 -DE/DX = 0.0 ! ! A8 A(4,5,10) 114.3125 -DE/DX = 0.0 ! ! A9 A(6,5,10) 120.4045 -DE/DX = -0.0001 ! ! A10 A(5,6,7) 123.8128 -DE/DX = 0.0 ! ! A11 A(5,6,8) 123.0358 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1514 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,5,10) 180.0 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D9 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D10 D(4,5,6,8) 180.0 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H6|SCC215|02-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.6633257174,1.7418789273,-1.05187693|H,-3.2818 73326,0.7307844631,-1.05187693|H,-4.7427139429,1.7887790979,-1.0518769 3|C,-2.8875453894,2.8286635836,-1.05187693|C,-1.4192163174,2.822608522 8,-1.05187693|C,-0.6523300681,1.7292819684,-1.05187693|H,-1.0420758827 ,0.7213508128,-1.05187693|H,0.4274334077,1.7671948298,-1.05187693|H,-3 .3341734926,3.8281282978,-1.05187693|H,-0.9644023514,3.8183594964,-1.0 5187693||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=5.486e- 010|RMSF=6.508e-005|ZeroPoint=0.0784156|Thermal=0.0825318|Dipole=0.000 1052,0.028727,0.|DipoleDeriv=-0.4987668,0.0104792,0.,-0.0578192,-0.351 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:40:12 2017.