Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7932. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Butene_OPT(1)_aps315.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 0. 0.93516 0. H -0.5039 1.90709 0. C 1.3335 0.86579 0. H 1.96876 1.73966 0. H 1.88732 -0.06221 0. C -0.90949 -0.21762 0. H -1.972 0.04627 0. C -0.5317 -1.49837 0. H 0.49971 -1.82103 0. H -1.23375 -2.31954 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(1,3) 1.3353 estimate D2E/DX2 ! ! R3 R(1,6) 1.4684 estimate D2E/DX2 ! ! R4 R(3,4) 1.0804 estimate D2E/DX2 ! ! R5 R(3,5) 1.0807 estimate D2E/DX2 ! ! R6 R(6,7) 1.0948 estimate D2E/DX2 ! ! R7 R(6,8) 1.3353 estimate D2E/DX2 ! ! R8 R(8,9) 1.0807 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3824 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.3238 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.2938 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.0374 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.8063 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.1563 estimate D2E/DX2 ! ! A7 A(1,6,7) 114.3237 estimate D2E/DX2 ! ! A8 A(1,6,8) 125.2937 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.3826 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8063 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0371 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1566 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803705 0.000000 6 C 1.468355 2.163080 2.490933 3.480693 2.801117 7 H 2.163080 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011343 4.091098 2.813218 9 H 2.801119 3.860844 2.813219 3.851832 2.240295 10 H 3.480686 4.289182 4.091093 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094795 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134648 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803709 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039410 5.8644483 4.5699869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.767192447986 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 -0.952236712345 3.603883450895 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 C3 Shell 3 SP 6 bf 6 - 9 2.519942234626 1.636105835778 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 H4 Shell 4 S 6 bf 10 - 10 3.720407826939 3.287480768733 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 H5 Shell 5 S 6 bf 11 - 11 3.566512188758 -0.117552493940 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.718677649617 -0.411247871946 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 16 - 16 -3.726539993925 0.087430139104 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 C8 Shell 8 SP 6 bf 17 - 20 -1.004765659048 -2.831501414004 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 H9 Shell 9 S 6 bf 21 - 21 0.944305411581 -3.441244296967 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 -2.331442276775 -4.383291554709 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 70.7006882673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142396984E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 3 1PY -0.10445 0.10826 0.02311 -0.21606 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17932 0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.37195 0.47545 0.36560 0.23637 0.05423 7 1PX -0.15391 -0.09563 0.16610 0.34243 0.11632 8 1PY -0.02163 0.04959 -0.01554 -0.09803 0.37134 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12404 0.21220 0.21788 0.19465 0.26267 11 5 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14141 12 6 C 1S 0.50456 -0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 0.24183 -0.32547 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17932 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36560 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33408 19 1PY 0.15472 -0.08147 -0.15793 0.31022 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26253 -0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 -0.19466 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 2 1PX 0.42951 -0.21751 0.28328 0.14369 0.00000 3 1PY 0.03918 0.18937 -0.21774 0.42403 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 5 2 H 1S -0.11686 0.16704 -0.31694 0.23580 0.00000 6 3 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 7 1PX -0.42407 0.27987 -0.23965 -0.10863 0.00000 8 1PY 0.18333 0.41104 0.32989 -0.33226 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 10 4 H 1S -0.08498 0.33756 0.11952 -0.27502 0.00000 11 5 H 1S -0.28163 -0.15362 -0.28817 0.20858 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27769 -0.37895 0.00000 14 1PY -0.42684 -0.16748 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16704 0.31695 0.23579 0.00000 17 8 C 1S -0.01542 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33462 0.37661 0.29785 0.00000 19 1PY 0.36977 0.36784 -0.15630 0.18297 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15362 0.28818 0.20858 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 2 1PX 0.00000 0.00000 0.00000 0.34233 0.32571 3 1PY 0.00000 0.00000 0.00000 0.47424 -0.23740 4 1PZ 0.42472 -0.43716 0.56534 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39937 6 3 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 7 1PX 0.00000 0.00000 0.00000 0.08240 0.26683 8 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 9 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08030 11 5 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 12 6 C 1S 0.00000 0.00000 0.00000 0.27643 -0.02243 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30669 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26152 15 1PZ -0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39938 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21732 20 1PZ -0.56534 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24178 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08030 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34817 0.29950 -0.25774 -0.01752 -0.04053 2 1PX -0.17046 0.34449 -0.22737 -0.13469 0.04372 3 1PY 0.14247 -0.07437 -0.02478 0.05740 0.27003 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.45333 -0.01880 0.10181 -0.07574 -0.15795 6 3 C 1S -0.13013 -0.16657 0.11841 0.42468 -0.19098 7 1PX 0.03515 0.44001 -0.34708 0.16994 -0.17319 8 1PY 0.18373 -0.13606 -0.29829 -0.06831 -0.34212 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.06454 0.00028 0.33825 -0.32309 0.46042 11 5 H 1S 0.26035 -0.21390 -0.18216 -0.39277 -0.05630 12 6 C 1S -0.34821 -0.29963 -0.25754 -0.01752 0.04066 13 1PX 0.17822 -0.15250 -0.02876 -0.08726 0.25232 14 1PY -0.13258 0.31783 0.22677 0.11763 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45334 0.01885 0.10174 -0.07581 0.15778 17 8 C 1S 0.13016 0.16661 0.11833 0.42464 0.19102 18 1PX 0.17053 -0.23463 0.20942 0.10605 -0.29226 19 1PY 0.07699 0.39647 0.40676 -0.14931 -0.24813 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26039 0.21382 -0.18223 -0.39279 0.05613 22 10 H 1S 0.06457 -0.00011 0.33822 -0.32298 -0.46041 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30093 -0.02263 2 1PX -0.08058 0.23647 3 1PY -0.24763 -0.18630 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33461 0.21731 6 3 C 1S 0.14783 -0.36584 7 1PX -0.15201 -0.07819 8 1PY 0.30139 0.16643 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24503 0.15221 11 5 H 1S 0.18350 0.41335 12 6 C 1S -0.30091 0.02262 13 1PX 0.22219 -0.23620 14 1PY 0.13603 0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33469 -0.21729 17 8 C 1S 0.14789 0.36582 18 1PX -0.32863 0.18002 19 1PY 0.07759 -0.03731 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18355 -0.41331 22 10 H 1S -0.24522 -0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.03996 0.98966 3 1PY 0.05053 -0.04146 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.56166 -0.37196 0.71568 0.00000 0.86232 6 3 C 1S 0.32466 0.50569 -0.04412 0.00000 -0.00909 7 1PX -0.51254 -0.60583 0.05637 0.00000 0.02207 8 1PY 0.01401 0.04150 0.12145 0.00000 -0.01240 9 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 10 4 H 1S -0.01490 -0.00708 0.00821 0.00000 -0.02250 11 5 H 1S 0.00425 -0.01959 0.00249 0.00000 0.08904 12 6 C 1S 0.26362 -0.27151 -0.39149 0.00000 -0.02344 13 1PX 0.31756 -0.20633 -0.39539 0.00000 -0.01941 14 1PY 0.35516 -0.33807 -0.38183 0.00000 -0.01618 15 1PZ 0.00000 0.00000 0.00000 0.25701 0.00000 16 7 H 1S -0.02344 0.01122 0.02264 0.00000 -0.01269 17 8 C 1S -0.00325 -0.00081 0.01673 0.00000 0.03979 18 1PX -0.01799 0.01237 0.00224 0.00000 -0.01129 19 1PY -0.01242 0.01808 0.02830 0.00000 0.05092 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02033 0.01645 0.02194 0.00000 0.00664 22 10 H 1S 0.05298 -0.04307 -0.06705 0.00000 -0.01326 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.06299 1.03722 8 1PY -0.00279 -0.00008 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.55665 0.45151 0.67378 0.00000 0.85173 11 5 H 1S 0.55322 0.39163 -0.71191 0.00000 -0.00074 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 0.05298 13 1PX -0.01646 0.02284 0.00475 0.00000 0.05519 14 1PY -0.00311 0.02058 0.01783 0.00000 0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 -0.01326 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00667 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00521 19 1PY -0.00486 0.00896 -0.00562 0.00000 -0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 -0.00268 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 0.00713 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S -0.02033 1.10542 13 1PX -0.01751 -0.05844 1.05614 14 1PY -0.02111 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00664 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.00204 0.32466 0.16059 -0.48154 0.00000 18 1PX 0.00738 -0.13290 0.05991 0.20081 0.00000 19 1PY 0.00990 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.03310 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.00268 -0.01490 -0.00963 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13911 19 1PY -0.01858 -0.06061 0.02430 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 21 9 H 1S 0.08904 0.55322 0.78350 -0.21520 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98966 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.00000 1.03722 8 1PY 0.00000 0.00000 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13911 19 1PY 0.00000 0.00000 0.00000 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 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 0.84848 22 10 H 1S 0.00000 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98966 3 1PY 1.04010 4 1PZ 0.97855 5 2 H 1S 0.86232 6 3 C 1S 1.12018 7 1PX 1.03722 8 1PY 1.14490 9 1PZ 1.02145 10 4 H 1S 0.85173 11 5 H 1S 0.84848 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97855 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13911 19 1PY 1.04302 20 1PZ 1.02145 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323744 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.323744 4 H 0.148271 5 H 0.151524 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C -0.023949 6 C 0.023949 8 C -0.023949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070068826726D+01 E-N=-1.145168388083D+02 KE=-1.311495589904D+01 Symmetry A' KE=-1.164026542671D+01 Symmetry A" KE=-1.474690472330D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034436 -1.014436 2 O -0.940364 -0.918026 3 O -0.809633 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550786 -0.482112 7 O -0.520898 -0.489661 8 O -0.456012 -0.443482 9 O -0.439391 -0.426620 10 O -0.437408 -0.402449 11 O -0.351679 -0.334896 12 V 0.011035 -0.246704 13 V 0.073961 -0.204909 14 V 0.161367 -0.165059 15 V 0.189868 -0.192097 16 V 0.213388 -0.227178 17 V 0.215572 -0.130120 18 V 0.215924 -0.165452 19 V 0.230048 -0.221606 20 V 0.232713 -0.178879 21 V 0.234021 -0.179245 22 V 0.244736 -0.191822 Total kinetic energy from orbitals=-1.311495589904D+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 -0.000061108 0.000066076 0.000000000 2 1 0.000036886 -0.000091666 0.000000000 3 6 -0.000033734 0.000013930 0.000000000 4 1 0.000006602 -0.000015144 0.000000000 5 1 0.000026066 -0.000005109 0.000000000 6 6 -0.000077466 0.000043944 0.000000000 7 1 0.000097949 -0.000014890 0.000000000 8 6 -0.000019079 0.000031108 0.000000000 9 1 0.000008564 -0.000023255 0.000000000 10 1 0.000015320 -0.000004993 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097949 RMS 0.000036573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098650 RMS 0.000026894 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34264 0.34264 0.35910 0.35911 0.35938 Eigenvalues --- 0.35949 0.35950 0.58271 0.58271 RFO step: Lambda=-7.64420880D-08 EMin= 1.18454745D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010120 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.84D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 0.00000 -0.00029 -0.00029 2.06857 R2 2.52335 0.00000 0.00000 0.00000 0.00000 2.52335 R3 2.77479 -0.00004 0.00000 -0.00011 -0.00011 2.77468 R4 2.04161 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R5 2.04221 0.00002 0.00000 0.00005 0.00005 2.04226 R6 2.06886 -0.00010 0.00000 -0.00029 -0.00029 2.06857 R7 2.52335 0.00000 0.00000 0.00000 0.00000 2.52335 R8 2.04222 0.00002 0.00000 0.00004 0.00004 2.04226 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 2.10107 0.00001 0.00000 0.00005 0.00005 2.10112 A2 1.99533 -0.00001 0.00000 -0.00007 -0.00007 1.99526 A3 2.18679 0.00000 0.00000 0.00002 0.00002 2.18680 A4 2.14741 0.00001 0.00000 0.00004 0.00004 2.14745 A5 2.16083 0.00002 0.00000 0.00011 0.00011 2.16093 A6 1.97495 -0.00002 0.00000 -0.00014 -0.00014 1.97481 A7 1.99533 -0.00001 0.00000 -0.00007 -0.00007 1.99526 A8 2.18679 0.00000 0.00000 0.00002 0.00002 2.18680 A9 2.10107 0.00001 0.00000 0.00005 0.00005 2.10112 A10 2.16083 0.00002 0.00000 0.00010 0.00010 2.16093 A11 2.14740 0.00001 0.00000 0.00004 0.00004 2.14745 A12 1.97495 -0.00002 0.00000 -0.00015 -0.00015 1.97481 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 0.000099 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.822104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0804 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3824 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3238 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2938 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0374 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8063 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1563 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3237 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.2937 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3826 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8063 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0371 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1566 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803705 0.000000 6 C 1.468355 2.163080 2.490933 3.480693 2.801117 7 H 2.163080 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011343 4.091098 2.813218 9 H 2.801119 3.860844 2.813219 3.851832 2.240295 10 H 3.480686 4.289182 4.091093 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094795 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134648 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803709 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039410 5.8644483 4.5699869 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C4H6|APS315|01-Mar-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,0.,0.935158,0.|H,-0.503902,1.907093, 0.|C,1.333496,0.86579,0.|H,1.968755,1.73966,0.|H,1.887317,-0.062206,0. |C,-0.909485,-0.217623,0.|H,-1.972,0.046266,0.|C,-0.531699,-1.498366,0 .|H,0.499705,-1.821028,0.|H,-1.233746,-2.319538,0.||Version=EM64W-G09R evD.01|State=1-A'|HF=0.0469142|RMSD=1.717e-009|RMSF=3.657e-005|Dipole= -0.0225984,0.0178312,0.|PG=CS [SG(C4H6)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 14:26:48 2018. 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Butene_OPT(1)_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.935158,0. H,0,-0.503902,1.907093,0. C,0,1.333496,0.86579,0. H,0,1.968755,1.73966,0. H,0,1.887317,-0.062206,0. C,0,-0.909485,-0.217623,0. H,0,-1.972,0.046266,0. C,0,-0.531699,-1.498366,0. H,0,0.499705,-1.821028,0. H,0,-1.233746,-2.319538,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3353 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4684 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0804 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3824 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3238 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.2938 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.0374 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.8063 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.1563 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3237 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.2937 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3826 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8063 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0371 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1566 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803705 0.000000 6 C 1.468355 2.163080 2.490933 3.480693 2.801117 7 H 2.163080 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011343 4.091098 2.813218 9 H 2.801119 3.860844 2.813219 3.851832 2.240295 10 H 3.480686 4.289182 4.091093 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094795 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134648 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803709 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039410 5.8644483 4.5699869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.767192447986 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 -0.952236712345 3.603883450895 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 C3 Shell 3 SP 6 bf 6 - 9 2.519942234626 1.636105835778 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 H4 Shell 4 S 6 bf 10 - 10 3.720407826939 3.287480768733 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 H5 Shell 5 S 6 bf 11 - 11 3.566512188758 -0.117552493940 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.718677649617 -0.411247871946 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 16 - 16 -3.726539993925 0.087430139104 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 C8 Shell 8 SP 6 bf 17 - 20 -1.004765659048 -2.831501414004 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 H9 Shell 9 S 6 bf 21 - 21 0.944305411581 -3.441244296967 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 -2.331442276775 -4.383291554709 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 70.7006882673 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Butene_OPT(1)_aps315.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=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142396983E-01 A.U. after 2 cycles NFock= 1 Conv=0.27D-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=2.76D+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=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.51D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.67D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-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=1.08D-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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 3 1PY -0.10445 0.10826 0.02311 -0.21606 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17932 0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.37195 0.47545 0.36560 0.23637 0.05423 7 1PX -0.15391 -0.09563 0.16610 0.34243 0.11632 8 1PY -0.02163 0.04959 -0.01554 -0.09803 0.37134 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12404 0.21220 0.21788 0.19465 0.26267 11 5 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14141 12 6 C 1S 0.50456 -0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 0.24183 -0.32547 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17932 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36560 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33408 19 1PY 0.15472 -0.08147 -0.15793 0.31022 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26253 -0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 -0.19466 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 2 1PX 0.42951 -0.21751 0.28328 0.14369 0.00000 3 1PY 0.03918 0.18937 -0.21774 0.42403 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 5 2 H 1S -0.11686 0.16704 -0.31694 0.23580 0.00000 6 3 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 7 1PX -0.42407 0.27987 -0.23965 -0.10863 0.00000 8 1PY 0.18333 0.41104 0.32989 -0.33226 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 10 4 H 1S -0.08498 0.33756 0.11952 -0.27502 0.00000 11 5 H 1S -0.28163 -0.15362 -0.28817 0.20858 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27769 -0.37895 0.00000 14 1PY -0.42684 -0.16748 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16704 0.31695 0.23579 0.00000 17 8 C 1S -0.01542 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33462 0.37661 0.29785 0.00000 19 1PY 0.36977 0.36784 -0.15630 0.18297 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15362 0.28818 0.20858 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 2 1PX 0.00000 0.00000 0.00000 0.34233 0.32571 3 1PY 0.00000 0.00000 0.00000 0.47424 -0.23740 4 1PZ 0.42472 -0.43716 0.56534 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39937 6 3 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 7 1PX 0.00000 0.00000 0.00000 0.08240 0.26683 8 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 9 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08030 11 5 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 12 6 C 1S 0.00000 0.00000 0.00000 0.27643 -0.02243 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30669 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26152 15 1PZ -0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39938 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21732 20 1PZ -0.56534 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24178 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08030 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34817 0.29950 -0.25774 -0.01752 -0.04053 2 1PX -0.17046 0.34449 -0.22737 -0.13469 0.04372 3 1PY 0.14247 -0.07437 -0.02478 0.05740 0.27003 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.45333 -0.01880 0.10181 -0.07574 -0.15795 6 3 C 1S -0.13013 -0.16657 0.11841 0.42468 -0.19098 7 1PX 0.03515 0.44001 -0.34708 0.16994 -0.17319 8 1PY 0.18373 -0.13606 -0.29829 -0.06831 -0.34212 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.06454 0.00028 0.33825 -0.32309 0.46042 11 5 H 1S 0.26035 -0.21390 -0.18216 -0.39277 -0.05630 12 6 C 1S -0.34821 -0.29963 -0.25754 -0.01752 0.04066 13 1PX 0.17822 -0.15250 -0.02876 -0.08726 0.25232 14 1PY -0.13258 0.31783 0.22677 0.11763 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45334 0.01885 0.10174 -0.07581 0.15778 17 8 C 1S 0.13016 0.16661 0.11833 0.42464 0.19102 18 1PX 0.17053 -0.23463 0.20942 0.10605 -0.29226 19 1PY 0.07699 0.39647 0.40676 -0.14931 -0.24813 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26039 0.21382 -0.18223 -0.39279 0.05613 22 10 H 1S 0.06457 -0.00011 0.33822 -0.32298 -0.46041 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30093 -0.02263 2 1PX -0.08058 0.23647 3 1PY -0.24763 -0.18630 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33461 0.21731 6 3 C 1S 0.14783 -0.36584 7 1PX -0.15201 -0.07819 8 1PY 0.30139 0.16643 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24503 0.15221 11 5 H 1S 0.18350 0.41335 12 6 C 1S -0.30091 0.02262 13 1PX 0.22219 -0.23620 14 1PY 0.13603 0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33469 -0.21729 17 8 C 1S 0.14789 0.36582 18 1PX -0.32863 0.18002 19 1PY 0.07759 -0.03731 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18355 -0.41331 22 10 H 1S -0.24522 -0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.03996 0.98966 3 1PY 0.05053 -0.04146 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.56166 -0.37196 0.71568 0.00000 0.86232 6 3 C 1S 0.32466 0.50569 -0.04412 0.00000 -0.00909 7 1PX -0.51254 -0.60583 0.05637 0.00000 0.02207 8 1PY 0.01401 0.04150 0.12145 0.00000 -0.01240 9 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 10 4 H 1S -0.01490 -0.00708 0.00821 0.00000 -0.02250 11 5 H 1S 0.00425 -0.01959 0.00249 0.00000 0.08904 12 6 C 1S 0.26362 -0.27151 -0.39149 0.00000 -0.02344 13 1PX 0.31756 -0.20633 -0.39539 0.00000 -0.01941 14 1PY 0.35516 -0.33807 -0.38183 0.00000 -0.01618 15 1PZ 0.00000 0.00000 0.00000 0.25701 0.00000 16 7 H 1S -0.02344 0.01122 0.02264 0.00000 -0.01269 17 8 C 1S -0.00325 -0.00081 0.01673 0.00000 0.03979 18 1PX -0.01799 0.01237 0.00224 0.00000 -0.01129 19 1PY -0.01242 0.01808 0.02830 0.00000 0.05092 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02033 0.01645 0.02194 0.00000 0.00664 22 10 H 1S 0.05298 -0.04307 -0.06705 0.00000 -0.01326 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.06299 1.03722 8 1PY -0.00279 -0.00008 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.55665 0.45151 0.67378 0.00000 0.85173 11 5 H 1S 0.55322 0.39163 -0.71191 0.00000 -0.00074 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 0.05298 13 1PX -0.01646 0.02284 0.00475 0.00000 0.05519 14 1PY -0.00311 0.02058 0.01783 0.00000 0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 -0.01326 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00667 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00521 19 1PY -0.00486 0.00896 -0.00562 0.00000 -0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 -0.00268 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 0.00713 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S -0.02033 1.10542 13 1PX -0.01751 -0.05844 1.05614 14 1PY -0.02111 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00664 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.00204 0.32466 0.16059 -0.48154 0.00000 18 1PX 0.00738 -0.13290 0.05991 0.20081 0.00000 19 1PY 0.00990 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.03310 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.00268 -0.01490 -0.00963 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13911 19 1PY -0.01858 -0.06061 0.02430 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 21 9 H 1S 0.08904 0.55322 0.78350 -0.21520 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98966 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.00000 1.03722 8 1PY 0.00000 0.00000 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13911 19 1PY 0.00000 0.00000 0.00000 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 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 0.84848 22 10 H 1S 0.00000 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98966 3 1PY 1.04010 4 1PZ 0.97855 5 2 H 1S 0.86232 6 3 C 1S 1.12018 7 1PX 1.03722 8 1PY 1.14490 9 1PZ 1.02145 10 4 H 1S 0.85173 11 5 H 1S 0.84848 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97855 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13911 19 1PY 1.04302 20 1PZ 1.02145 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323744 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.323744 4 H 0.148271 5 H 0.151524 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C -0.023949 6 C 0.023949 8 C -0.023949 APT charges: 1 1 C -0.088045 2 H 0.148770 3 C -0.417560 4 H 0.198341 5 H 0.158492 6 C -0.088045 7 H 0.148771 8 C -0.417559 9 H 0.158493 10 H 0.198340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060726 3 C -0.060727 6 C 0.060726 8 C -0.060725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070068826726D+01 E-N=-1.145168388074D+02 KE=-1.311495589921D+01 Symmetry A' KE=-1.164026542690D+01 Symmetry A" KE=-1.474690472303D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034436 -1.014436 2 O -0.940364 -0.918026 3 O -0.809633 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550786 -0.482112 7 O -0.520898 -0.489661 8 O -0.456012 -0.443482 9 O -0.439391 -0.426620 10 O -0.437408 -0.402449 11 O -0.351679 -0.334896 12 V 0.011035 -0.246704 13 V 0.073961 -0.204909 14 V 0.161367 -0.165059 15 V 0.189868 -0.192097 16 V 0.213388 -0.227178 17 V 0.215572 -0.130120 18 V 0.215924 -0.165452 19 V 0.230048 -0.221606 20 V 0.232713 -0.178879 21 V 0.234021 -0.179245 22 V 0.244736 -0.191822 Total kinetic energy from orbitals=-1.311495589921D+01 Exact polarizability: 44.246 6.683 47.444 0.000 0.000 6.698 Approx polarizability: 31.801 0.123 31.860 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 --- -81.5648 -0.0294 -0.0102 -0.0015 4.7941 5.3900 Low frequencies --- 9.3136 283.3588 479.4985 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5959582 1.6209746 6.0201842 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 -- -81.5613 283.3588 479.4984 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5848 7.9218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.08 0.09 0.23 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.11 -0.13 0.40 0.00 0.00 0.00 0.54 5 1 0.00 0.00 -0.46 0.32 0.37 0.00 0.00 0.00 -0.39 6 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.50 0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.11 -0.42 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.2264 680.7552 910.5948 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1803 0.0000 4.4402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 2 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 3 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 4 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 5 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 8 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 9 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 10 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 7 8 9 A" A" A" Frequencies -- 937.9631 985.8483 1041.9550 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5718 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 4 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 5 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 6 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 11 12 A' A" A' Frequencies -- 1043.9702 1048.8926 1132.8938 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3822 157.4730 0.2456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.00 0.00 -0.03 0.01 0.17 0.00 2 1 0.15 0.18 0.00 0.00 0.00 -0.05 0.45 0.37 0.00 3 6 -0.04 -0.11 0.00 0.00 0.00 0.12 0.07 -0.03 0.00 4 1 -0.45 0.23 0.00 0.00 0.00 -0.47 0.01 0.04 0.00 5 1 0.36 0.18 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 6 6 0.11 0.01 0.00 0.00 0.00 -0.03 -0.16 -0.05 0.00 7 1 0.14 0.18 0.00 0.00 0.00 -0.05 -0.26 -0.53 0.00 8 6 -0.10 -0.07 0.00 0.00 0.00 0.12 0.04 -0.06 0.00 9 1 0.09 0.40 0.00 0.00 0.00 -0.51 -0.07 -0.34 0.00 10 1 0.33 -0.38 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 13 14 15 A' A' A' Frequencies -- 1268.7981 1299.6384 1330.9412 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0126 10.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 2 1 0.58 0.28 0.00 0.55 0.22 0.00 -0.17 -0.11 0.00 3 6 -0.04 0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 4 1 -0.08 0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 5 1 -0.24 -0.09 0.00 -0.31 -0.14 0.00 -0.38 -0.27 0.00 6 6 -0.04 -0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 1 0.14 0.63 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 8 6 0.05 -0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 9 1 -0.03 -0.25 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 10 1 0.08 -0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.6110 1774.6872 1778.2552 Red. masses -- 1.2910 9.0345 8.1746 Frc consts -- 1.3895 16.7648 15.2303 IR Inten -- 31.9602 0.2052 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.46 0.10 0.00 0.43 -0.02 0.00 2 1 0.13 0.04 0.00 0.20 -0.11 0.00 -0.14 -0.25 0.00 3 6 -0.07 0.02 0.00 -0.38 0.01 0.00 -0.38 0.02 0.00 4 1 0.41 -0.34 0.00 -0.12 -0.14 0.00 -0.09 -0.19 0.00 5 1 0.34 0.26 0.00 -0.07 0.21 0.00 -0.07 0.20 0.00 6 6 0.06 0.07 0.00 0.01 -0.47 0.00 -0.12 0.41 0.00 7 1 -0.01 -0.14 0.00 0.15 -0.16 0.00 -0.21 -0.20 0.00 8 6 -0.04 0.06 0.00 -0.10 0.37 0.00 0.11 -0.36 0.00 9 1 -0.17 -0.39 0.00 -0.22 0.02 0.00 0.22 -0.02 0.00 10 1 0.42 -0.32 0.00 0.11 0.15 0.00 -0.16 -0.13 0.00 19 20 21 A' A' A' Frequencies -- 2719.6106 2722.3045 2744.3930 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7037 4.7357 4.8034 IR Inten -- 30.8041 0.9739 49.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.04 0.00 2 1 -0.19 0.35 0.00 0.15 -0.28 0.00 -0.28 0.51 0.00 3 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 1 -0.25 -0.29 0.00 0.28 0.33 0.00 0.19 0.23 0.00 5 1 0.24 -0.36 0.00 -0.26 0.38 0.00 -0.15 0.21 0.00 6 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 1 0.39 -0.10 0.00 0.31 -0.08 0.00 0.56 -0.15 0.00 8 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 9 1 -0.41 0.15 0.00 -0.43 0.16 0.00 0.24 -0.09 0.00 10 1 -0.23 -0.31 0.00 -0.26 -0.35 0.00 0.18 0.24 0.00 22 23 24 A' A' A' Frequencies -- 2753.7965 2782.6924 2789.2524 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8141 4.8330 IR Inten -- 134.5322 141.8271 73.9257 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.30 0.56 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 3 6 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 4 1 0.15 0.18 0.00 -0.30 -0.41 0.00 0.30 0.41 0.00 5 1 -0.12 0.17 0.00 -0.25 0.42 0.00 0.25 -0.42 0.00 6 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.61 0.16 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 8 6 0.03 0.01 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 9 1 -0.20 0.08 0.00 0.47 -0.15 0.00 0.47 -0.15 0.00 10 1 -0.14 -0.18 0.00 -0.33 -0.38 0.00 -0.33 -0.38 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16897 307.74271 394.91168 X 0.61939 0.78508 0.00000 Y 0.78508 -0.61939 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70394 5.86445 4.56999 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.9 (Joules/Mol) 49.20720 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.89 804.60 979.45 1310.14 (Kelvin) 1349.52 1418.41 1499.14 1502.04 1509.12 1629.98 1825.52 1869.89 1914.93 1944.66 2553.38 2558.51 3912.91 3916.78 3948.56 3962.09 4003.67 4013.11 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130392 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 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867130D-24 -24.061916 -55.404608 Total V=0 0.101664D+13 12.007169 27.647528 Vib (Bot) 0.150696D-35 -35.821899 -82.482971 Vib (Bot) 1 0.677302D+00 -0.169217 -0.389638 Vib (Bot) 2 0.348945D+00 -0.457243 -1.052841 Vib (Bot) 3 0.278133D+00 -0.555747 -1.279654 Vib (V=0) 0.176679D+01 0.247186 0.569166 Vib (V=0) 1 0.134187D+01 0.127709 0.294061 Vib (V=0) 2 0.110972D+01 0.045215 0.104111 Vib (V=0) 3 0.107215D+01 0.030256 0.069668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368444D+05 4.566371 10.514458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061108 0.000066076 0.000000000 2 1 0.000036886 -0.000091666 0.000000000 3 6 -0.000033734 0.000013930 0.000000000 4 1 0.000006602 -0.000015144 0.000000000 5 1 0.000026066 -0.000005109 0.000000000 6 6 -0.000077466 0.000043944 0.000000000 7 1 0.000097949 -0.000014890 0.000000000 8 6 -0.000019079 0.000031107 0.000000000 9 1 0.000008564 -0.000023255 0.000000000 10 1 0.000015320 -0.000004993 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097949 RMS 0.000036573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098650 RMS 0.000026894 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 0.02024 0.02610 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16949 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43036 0.77068 0.78357 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D8 D6 D7 D5 D2 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D11 D1 D12 D10 D3 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 28.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010791 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R2 2.52335 0.00000 0.00000 -0.00001 -0.00001 2.52334 R3 2.77479 -0.00004 0.00000 -0.00003 -0.00003 2.77476 R4 2.04161 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R5 2.04221 0.00002 0.00000 0.00007 0.00007 2.04228 R6 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R7 2.52335 0.00000 0.00000 -0.00001 -0.00001 2.52334 R8 2.04222 0.00002 0.00000 0.00006 0.00006 2.04228 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A2 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A3 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A4 2.14741 0.00001 0.00000 0.00010 0.00010 2.14751 A5 2.16083 0.00002 0.00000 0.00017 0.00017 2.16099 A6 1.97495 -0.00002 0.00000 -0.00026 -0.00026 1.97469 A7 1.99533 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A8 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A9 2.10107 0.00001 0.00000 0.00008 0.00008 2.10116 A10 2.16083 0.00002 0.00000 0.00016 0.00016 2.16099 A11 2.14740 0.00001 0.00000 0.00010 0.00010 2.14751 A12 1.97495 -0.00002 0.00000 -0.00027 -0.00027 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 0.000099 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.882613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0804 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3824 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3238 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2938 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0374 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8063 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1563 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3237 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.2937 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3826 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8063 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0371 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1566 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C4H6|APS315|01-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.,0.935158,0.|H,-0.503902,1.907093,0.|C,1.33349 6,0.86579,0.|H,1.968755,1.73966,0.|H,1.887317,-0.062206,0.|C,-0.909485 ,-0.217623,0.|H,-1.972,0.046266,0.|C,-0.531699,-1.498366,0.|H,0.499705 ,-1.821028,0.|H,-1.233746,-2.319538,0.||Version=EM64W-G09RevD.01|State =1-A'|HF=0.0469142|RMSD=2.749e-010|RMSF=3.657e-005|ZeroPoint=0.0784167 |Thermal=0.0825331|Dipole=-0.0225984,0.0178312,0.|DipoleDeriv=-0.16020 87,0.0865109,0.,0.1147151,0.0166418,0.,0.,0.,-0.120567,0.1111061,-0.04 80931,0.,-0.1057024,0.1788355,0.,0.,0.,0.1563689,-0.4319422,-0.1110195 ,0.,-0.0427399,-0.4187868,0.,0.,0.,-0.4019499,0.1941148,0.0606978,0.,0 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 14:26:51 2018.