Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12924. 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 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Butadiene_PM6_MO.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 1.3335 -0.86579 0. H 1.88733 0.0622 0. H 1.96874 -1.73967 0. C 0. -0.93516 0. H -0.5039 -1.90709 0. C -0.90949 0.21762 0. H -1.97199 -0.04627 0. C -0.5317 1.49837 0. H 0.4997 1.82104 0. H -1.23376 2.31953 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0948 estimate D2E/DX2 ! ! R5 R(4,6) 1.4684 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) 113.1569 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8066 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0365 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3821 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2941 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3238 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3236 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2938 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) 123.0366 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1571 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 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 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.405569 3.860850 4.289169 2.163070 2.370222 8 C 3.011352 2.813238 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801122 3.860848 10 H 4.091102 3.851851 5.170409 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 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 1.333500 0.865792 0.000000 2 1 0 1.887333 -0.062203 0.000000 3 1 0 1.968738 1.739671 0.000000 4 6 0 0.000000 0.935155 0.000000 5 1 0 -0.503901 1.907092 0.000000 6 6 0 -0.909485 -0.217621 0.000000 7 1 0 -1.971993 0.046270 0.000000 8 6 0 -0.531702 -1.498370 0.000000 9 1 0 0.499701 -1.821035 0.000000 10 1 0 -1.233759 -2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039347 5.8644281 4.5699743 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.519949812220 1.636110163494 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 3.566542693100 -0.117546127277 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 3.720375484831 3.287502275140 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 0.000000000000 1.767186967780 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.952235084493 3.603881614372 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 -1.718677339019 -0.411244148568 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 -3.726526526345 0.087437355657 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 -1.004770672550 -2.831508927194 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 0.944298595290 -3.441257201440 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 -2.331465966288 -4.383282249522 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 70.7006551000 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= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142388936E-01 A.U. after 12 cycles NFock= 11 Conv=0.15D-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 -- -1.03443 -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 -- 0.01103 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37195 0.47545 0.36560 0.23637 0.05422 2 1PX -0.15391 -0.09563 0.16610 0.34243 0.11631 3 1PY -0.02163 0.04959 -0.01553 -0.09802 0.37134 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14142 6 3 H 1S 0.12405 0.21221 0.21788 0.19466 0.26267 7 4 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 8 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 9 1PY -0.10445 0.10826 0.02311 -0.21605 0.43080 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17932 0.14402 -0.20638 -0.26392 0.26155 12 6 C 1S 0.50457 -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 -0.32548 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17933 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36561 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33407 19 1PY 0.15472 -0.08147 -0.15793 0.31021 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26254 -0.14141 22 10 H 1S 0.12405 -0.21220 0.21788 -0.19465 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 -0.01542 -0.04072 0.03631 0.00189 0.00000 2 1PX -0.42407 0.27986 -0.23966 -0.10863 0.00000 3 1PY 0.18332 0.41104 0.32987 -0.33226 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 6 3 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 7 4 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 8 1PX 0.42951 -0.21751 0.28328 0.14368 0.00000 9 1PY 0.03918 0.18937 -0.21774 0.42404 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 11 5 H 1S -0.11686 0.16703 -0.31694 0.23580 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27770 -0.37894 0.00000 14 1PY -0.42683 -0.16747 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16703 0.31695 0.23578 0.00000 17 8 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33463 0.37661 0.29784 0.00000 19 1PY 0.36977 0.36783 -0.15630 0.18298 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15363 0.28818 0.20857 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 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 2 1PX 0.00000 0.00000 0.00000 0.08240 0.26684 3 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 4 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 6 3 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08029 7 4 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 8 1PX 0.00000 0.00000 0.00000 0.34234 0.32572 9 1PY 0.00000 0.00000 0.00000 0.47424 -0.23741 10 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05688 0.39938 12 6 C 1S 0.00000 0.00000 0.00000 0.27642 -0.02241 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30668 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 0.05688 0.39935 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09272 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21734 20 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24176 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08029 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 0.13019 -0.16651 0.11847 0.42464 -0.19104 2 1PX -0.03526 0.43992 -0.34718 0.16993 -0.17324 3 1PY -0.18375 -0.13616 -0.29823 -0.06838 -0.34206 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26036 -0.21399 -0.18208 -0.39279 -0.05621 6 3 H 1S 0.06457 0.00037 0.33821 -0.32300 0.46045 7 4 C 1S -0.34826 0.29939 -0.25778 -0.01749 -0.04057 8 1PX 0.17036 0.34444 -0.22750 -0.13468 0.04374 9 1PY -0.14246 -0.07440 -0.02475 0.05748 0.26997 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45334 -0.01871 0.10177 -0.07581 -0.15788 12 6 C 1S 0.34821 -0.29966 -0.25752 -0.01748 0.04060 13 1PX -0.17820 -0.15254 -0.02868 -0.08722 0.25238 14 1PY 0.13259 0.31791 0.22666 0.11762 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45333 0.01882 0.10182 -0.07580 0.15786 17 8 C 1S -0.13016 0.16664 0.11832 0.42465 0.19097 18 1PX -0.17049 -0.23458 0.20952 0.10601 -0.29234 19 1PY -0.07697 0.39658 0.40665 -0.14939 -0.24807 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26036 0.21379 -0.18235 -0.39278 0.05624 22 10 H 1S -0.06453 -0.00002 0.33822 -0.32306 -0.46038 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14787 0.36583 2 1PX -0.15197 0.07818 3 1PY 0.30147 -0.16639 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18352 -0.41332 6 3 H 1S -0.24514 -0.15222 7 4 C 1S -0.30091 0.02262 8 1PX -0.08058 -0.23647 9 1PY -0.24768 0.18629 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33464 -0.21730 12 6 C 1S -0.30092 -0.02264 13 1PX 0.22214 0.23622 14 1PY 0.13602 -0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33465 0.21733 17 8 C 1S 0.14791 -0.36582 18 1PX -0.32856 -0.18004 19 1PY 0.07761 0.03732 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18348 0.41333 22 10 H 1S -0.24518 0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.06299 1.03722 3 1PY -0.00279 -0.00008 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55322 0.39163 -0.71191 0.00000 0.84848 6 3 H 1S 0.55665 0.45150 0.67379 0.00000 -0.00074 7 4 C 1S 0.32466 -0.51254 0.01400 0.00000 0.00425 8 1PX 0.50569 -0.60584 0.04150 0.00000 -0.01959 9 1PY -0.04412 0.05637 0.12145 0.00000 0.00249 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 0.02207 -0.01240 0.00000 0.08904 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 -0.02032 13 1PX -0.01646 0.02284 0.00475 0.00000 -0.01751 14 1PY -0.00311 0.02058 0.01783 0.00000 -0.02111 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 0.00664 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00204 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00737 19 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 0.03310 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01490 1.10542 8 1PX -0.00708 -0.03996 0.98965 9 1PY 0.00821 0.05053 -0.04146 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02250 0.56166 -0.37196 0.71568 0.00000 12 6 C 1S 0.05298 0.26362 -0.27151 -0.39149 0.00000 13 1PX 0.05518 0.31757 -0.20633 -0.39539 0.00000 14 1PY 0.05749 0.35516 -0.33807 -0.38183 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25701 16 7 H 1S -0.01326 -0.02344 0.01121 0.02264 0.00000 17 8 C 1S 0.00667 -0.00325 -0.00081 0.01673 0.00000 18 1PX 0.00521 -0.01799 0.01237 0.00224 0.00000 19 1PY -0.00158 -0.01242 0.01808 0.02830 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00268 -0.02032 0.01645 0.02194 0.00000 22 10 H 1S 0.00713 0.05298 -0.04307 -0.06705 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02344 1.10542 13 1PX -0.01941 -0.05844 1.05614 14 1PY -0.01618 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01269 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.03979 0.32466 0.16059 -0.48153 0.00000 18 1PX -0.01129 -0.13290 0.05991 0.20080 0.00000 19 1PY 0.05092 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.01326 -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 1.13910 19 1PY -0.01858 -0.06061 0.02430 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55322 0.78350 -0.21521 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 1.12018 2 1PX 0.00000 1.03722 3 1PY 0.00000 0.00000 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.85173 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98965 9 1PY 0.00000 0.00000 0.00000 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 0.86232 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 0.97856 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 1.13910 19 1PY 0.00000 0.00000 0.00000 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 1.12018 2 1PX 1.03722 3 1PY 1.14490 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85173 7 4 C 1S 1.10542 8 1PX 0.98965 9 1PY 1.04010 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97856 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13910 19 1PY 1.04301 20 1PZ 1.02144 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 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 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 -0.323742 2 H 0.151525 3 H 0.148270 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 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 -0.023948 4 C 0.023947 6 C 0.023947 8 C -0.023947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070065510000D+01 E-N=-1.145167784825D+02 KE=-1.311495355321D+01 Symmetry A' KE=-1.164026483625D+01 Symmetry A" KE=-1.474688716962D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034435 -1.014436 2 O -0.940363 -0.918026 3 O -0.809634 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489661 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437408 -0.402449 11 O -0.351678 -0.334895 12 V 0.011034 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192094 16 V 0.213389 -0.227181 17 V 0.215572 -0.130118 18 V 0.215923 -0.165453 19 V 0.230048 -0.221605 20 V 0.232714 -0.178879 21 V 0.234021 -0.179247 22 V 0.244735 -0.191822 Total kinetic energy from orbitals=-1.311495355321D+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 -0.000038900 -0.000011030 0.000000000 2 1 0.000024085 0.000002455 0.000000000 3 1 0.000009257 0.000013786 0.000000000 4 6 -0.000055568 -0.000066990 0.000000000 5 1 0.000037180 0.000092074 0.000000000 6 6 -0.000073864 -0.000036428 0.000000000 7 1 0.000094797 0.000014541 0.000000000 8 6 -0.000020861 -0.000037097 0.000000000 9 1 0.000008098 0.000023247 0.000000000 10 1 0.000015775 0.000005443 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094797 RMS 0.000035874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098854 RMS 0.000026468 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 0.34265 0.35910 0.35910 0.35938 Eigenvalues --- 0.35950 0.35950 0.58270 0.58271 RFO step: Lambda=-7.42613210D-08 EMin= 1.18459938D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 0.00000 0.00004 0.00004 2.04226 R2 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R3 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52335 R4 2.06886 -0.00010 0.00000 -0.00029 -0.00029 2.06858 R5 2.77478 -0.00004 0.00000 -0.00011 -0.00011 2.77467 R6 2.06885 -0.00010 0.00000 -0.00028 -0.00028 2.06857 R7 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52335 R8 2.04222 0.00001 0.00000 0.00004 0.00004 2.04226 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 1.97496 -0.00002 0.00000 -0.00015 -0.00015 1.97481 A2 2.16083 0.00002 0.00000 0.00010 0.00010 2.16093 A3 2.14739 0.00001 0.00000 0.00005 0.00005 2.14744 A4 2.10106 0.00001 0.00000 0.00006 0.00006 2.10112 A5 2.18680 0.00000 0.00000 0.00001 0.00001 2.18681 A6 1.99533 -0.00001 0.00000 -0.00007 -0.00007 1.99526 A7 1.99532 -0.00001 0.00000 -0.00006 -0.00006 1.99526 A8 2.18679 0.00000 0.00000 0.00001 0.00001 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 2.14739 0.00001 0.00000 0.00005 0.00005 2.14744 A12 1.97496 -0.00002 0.00000 -0.00015 -0.00015 1.97481 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000026 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.713066D-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) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -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) 113.1569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3821 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2941 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3238 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3236 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2938 -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) 123.0366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1571 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 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 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.405569 3.860850 4.289169 2.163070 2.370222 8 C 3.011352 2.813238 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801122 3.860848 10 H 4.091102 3.851851 5.170409 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 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 1.333500 0.865792 0.000000 2 1 0 1.887333 -0.062203 0.000000 3 1 0 1.968738 1.739671 0.000000 4 6 0 0.000000 0.935155 0.000000 5 1 0 -0.503901 1.907092 0.000000 6 6 0 -0.909485 -0.217621 0.000000 7 1 0 -1.971993 0.046270 0.000000 8 6 0 -0.531702 -1.498370 0.000000 9 1 0 0.499701 -1.821035 0.000000 10 1 0 -1.233759 -2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039347 5.8644281 4.5699743 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C4H6|YRT13|16-Oct-2017|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,1.3335,-0.865792,0.|H,1.887333,0.0622 03,0.|H,1.968738,-1.739671,0.|C,0.,-0.935155,0.|H,-0.503901,-1.907092, 0.|C,-0.909485,0.217621,0.|H,-1.971993,-0.04627,0.|C,-0.531702,1.49837 ,0.|H,0.499701,1.821035,0.|H,-1.233759,2.319533,0.||Version=EM64W-G09R evD.01|State=1-A'|HF=0.0469142|RMSD=1.464e-009|RMSF=3.587e-005|Dipole= -0.0225996,-0.0178324,0.|PG=CS [SG(C4H6)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') 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 Mon Oct 16 16:48:27 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Butadiene_PM6_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3335,-0.865792,0. H,0,1.887333,0.062203,0. H,0,1.968738,-1.739671,0. C,0,0.,-0.935155,0. H,0,-0.503901,-1.907092,0. C,0,-0.909485,0.217621,0. H,0,-1.971993,-0.04627,0. C,0,-0.531702,1.49837,0. H,0,0.499701,1.821035,0. H,0,-1.233759,2.319533,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 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) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 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) 113.1569 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8066 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0365 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3821 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2941 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3238 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3236 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2938 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) 123.0366 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1571 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 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 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.405569 3.860850 4.289169 2.163070 2.370222 8 C 3.011352 2.813238 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801122 3.860848 10 H 4.091102 3.851851 5.170409 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 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 1.333500 0.865792 0.000000 2 1 0 1.887333 -0.062203 0.000000 3 1 0 1.968738 1.739671 0.000000 4 6 0 0.000000 0.935155 0.000000 5 1 0 -0.503901 1.907092 0.000000 6 6 0 -0.909485 -0.217621 0.000000 7 1 0 -1.971993 0.046270 0.000000 8 6 0 -0.531702 -1.498370 0.000000 9 1 0 0.499701 -1.821035 0.000000 10 1 0 -1.233759 -2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039347 5.8644281 4.5699743 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.519949812220 1.636110163494 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 3.566542693100 -0.117546127277 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 3.720375484831 3.287502275140 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 0.000000000000 1.767186967780 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.952235084493 3.603881614372 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 -1.718677339019 -0.411244148568 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 -3.726526526345 0.087437355657 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 -1.004770672550 -2.831508927194 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 0.944298595290 -3.441257201440 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 -2.331465966288 -4.383282249522 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 70.7006551000 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 1\Butadiene_PM6_MO.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) = 0.469142388938E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=7.68D-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 -- -1.03443 -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 -- 0.01103 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37195 0.47545 0.36560 0.23637 0.05422 2 1PX -0.15391 -0.09563 0.16610 0.34243 0.11631 3 1PY -0.02163 0.04959 -0.01553 -0.09802 0.37134 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14142 6 3 H 1S 0.12405 0.21221 0.21788 0.19466 0.26267 7 4 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 8 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 9 1PY -0.10445 0.10826 0.02311 -0.21605 0.43080 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17932 0.14402 -0.20638 -0.26392 0.26155 12 6 C 1S 0.50457 -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 -0.32548 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17933 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36561 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33407 19 1PY 0.15472 -0.08147 -0.15793 0.31021 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26254 -0.14141 22 10 H 1S 0.12405 -0.21220 0.21788 -0.19465 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 -0.01542 -0.04072 0.03631 0.00189 0.00000 2 1PX -0.42407 0.27986 -0.23966 -0.10863 0.00000 3 1PY 0.18332 0.41104 0.32987 -0.33226 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 6 3 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 7 4 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 8 1PX 0.42951 -0.21751 0.28328 0.14368 0.00000 9 1PY 0.03918 0.18937 -0.21774 0.42404 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 11 5 H 1S -0.11686 0.16703 -0.31694 0.23580 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27770 -0.37894 0.00000 14 1PY -0.42683 -0.16747 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16703 0.31695 0.23578 0.00000 17 8 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33463 0.37661 0.29784 0.00000 19 1PY 0.36977 0.36783 -0.15630 0.18298 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15363 0.28818 0.20857 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 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 2 1PX 0.00000 0.00000 0.00000 0.08240 0.26684 3 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 4 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 6 3 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08029 7 4 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 8 1PX 0.00000 0.00000 0.00000 0.34234 0.32572 9 1PY 0.00000 0.00000 0.00000 0.47424 -0.23741 10 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05688 0.39938 12 6 C 1S 0.00000 0.00000 0.00000 0.27642 -0.02241 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30668 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 0.05688 0.39935 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09272 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21734 20 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24176 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08029 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 0.13019 -0.16651 0.11847 0.42464 -0.19104 2 1PX -0.03526 0.43992 -0.34718 0.16993 -0.17324 3 1PY -0.18375 -0.13616 -0.29823 -0.06838 -0.34206 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26036 -0.21399 -0.18208 -0.39279 -0.05621 6 3 H 1S 0.06457 0.00037 0.33821 -0.32300 0.46045 7 4 C 1S -0.34826 0.29939 -0.25778 -0.01749 -0.04057 8 1PX 0.17036 0.34444 -0.22750 -0.13468 0.04374 9 1PY -0.14246 -0.07440 -0.02475 0.05748 0.26997 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45334 -0.01871 0.10177 -0.07581 -0.15788 12 6 C 1S 0.34821 -0.29966 -0.25752 -0.01748 0.04060 13 1PX -0.17820 -0.15254 -0.02868 -0.08722 0.25238 14 1PY 0.13259 0.31791 0.22666 0.11762 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45333 0.01882 0.10182 -0.07580 0.15786 17 8 C 1S -0.13016 0.16664 0.11832 0.42465 0.19097 18 1PX -0.17049 -0.23458 0.20952 0.10601 -0.29234 19 1PY -0.07697 0.39658 0.40665 -0.14939 -0.24807 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26036 0.21379 -0.18235 -0.39278 0.05624 22 10 H 1S -0.06453 -0.00002 0.33822 -0.32306 -0.46038 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14787 0.36583 2 1PX -0.15197 0.07818 3 1PY 0.30147 -0.16639 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18352 -0.41332 6 3 H 1S -0.24514 -0.15222 7 4 C 1S -0.30091 0.02262 8 1PX -0.08058 -0.23647 9 1PY -0.24768 0.18629 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33464 -0.21730 12 6 C 1S -0.30092 -0.02264 13 1PX 0.22214 0.23622 14 1PY 0.13602 -0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33465 0.21733 17 8 C 1S 0.14791 -0.36582 18 1PX -0.32856 -0.18004 19 1PY 0.07761 0.03732 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18348 0.41333 22 10 H 1S -0.24518 0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.06299 1.03722 3 1PY -0.00279 -0.00008 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55322 0.39163 -0.71191 0.00000 0.84848 6 3 H 1S 0.55665 0.45150 0.67379 0.00000 -0.00074 7 4 C 1S 0.32466 -0.51254 0.01400 0.00000 0.00425 8 1PX 0.50569 -0.60584 0.04150 0.00000 -0.01959 9 1PY -0.04412 0.05637 0.12145 0.00000 0.00249 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 0.02207 -0.01240 0.00000 0.08904 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 -0.02032 13 1PX -0.01646 0.02284 0.00475 0.00000 -0.01751 14 1PY -0.00311 0.02058 0.01783 0.00000 -0.02111 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 0.00664 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00204 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00737 19 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 0.03310 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01490 1.10542 8 1PX -0.00708 -0.03996 0.98965 9 1PY 0.00821 0.05053 -0.04146 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02250 0.56166 -0.37196 0.71568 0.00000 12 6 C 1S 0.05298 0.26362 -0.27151 -0.39149 0.00000 13 1PX 0.05518 0.31757 -0.20633 -0.39539 0.00000 14 1PY 0.05749 0.35516 -0.33807 -0.38183 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25701 16 7 H 1S -0.01326 -0.02344 0.01121 0.02264 0.00000 17 8 C 1S 0.00667 -0.00325 -0.00081 0.01673 0.00000 18 1PX 0.00521 -0.01799 0.01237 0.00224 0.00000 19 1PY -0.00158 -0.01242 0.01808 0.02830 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00268 -0.02032 0.01645 0.02194 0.00000 22 10 H 1S 0.00713 0.05298 -0.04307 -0.06705 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02344 1.10542 13 1PX -0.01941 -0.05844 1.05614 14 1PY -0.01618 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01269 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.03979 0.32466 0.16059 -0.48153 0.00000 18 1PX -0.01129 -0.13290 0.05991 0.20080 0.00000 19 1PY 0.05092 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.01326 -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 1.13910 19 1PY -0.01858 -0.06061 0.02430 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55322 0.78350 -0.21521 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 1.12018 2 1PX 0.00000 1.03722 3 1PY 0.00000 0.00000 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.85173 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98965 9 1PY 0.00000 0.00000 0.00000 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 0.86232 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 0.97856 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 1.13910 19 1PY 0.00000 0.00000 0.00000 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 1.12018 2 1PX 1.03722 3 1PY 1.14490 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85173 7 4 C 1S 1.10542 8 1PX 0.98965 9 1PY 1.04010 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97856 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13910 19 1PY 1.04301 20 1PZ 1.02144 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 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 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 -0.323742 2 H 0.151525 3 H 0.148270 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 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 -0.023948 4 C 0.023947 6 C 0.023947 8 C -0.023947 APT charges: 1 1 C -0.417556 2 H 0.158492 3 H 0.198339 4 C -0.088047 5 H 0.148770 6 C -0.088048 7 H 0.148772 8 C -0.417555 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 -0.060725 4 C 0.060723 6 C 0.060723 8 C -0.060722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070065510000D+01 E-N=-1.145167784815D+02 KE=-1.311495355337D+01 Symmetry A' KE=-1.164026483643D+01 Symmetry A" KE=-1.474688716935D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034435 -1.014436 2 O -0.940363 -0.918026 3 O -0.809634 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489661 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437408 -0.402449 11 O -0.351678 -0.334895 12 V 0.011034 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192094 16 V 0.213389 -0.227181 17 V 0.215572 -0.130118 18 V 0.215923 -0.165453 19 V 0.230048 -0.221605 20 V 0.232714 -0.178879 21 V 0.234021 -0.179247 22 V 0.244735 -0.191822 Total kinetic energy from orbitals=-1.311495355337D+01 Exact polarizability: 44.246 6.683 47.445 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 --- -81.5369 -0.0289 -0.0099 -0.0015 4.7476 5.4945 Low frequencies --- 9.6571 283.3628 479.4963 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5959424 1.6209551 6.0203152 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 -- -81.5337 283.3628 479.4962 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5849 7.9234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 -0.13 0.40 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 1 0.00 0.00 -0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 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 -- 559.2279 680.7529 910.5983 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 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 2 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 3 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 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 -- 937.9568 985.8430 1041.9553 Red. masses -- 1.1600 1.4433 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5680 0.0000 0.0000 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 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 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 -- 1043.9727 1048.8929 1132.8972 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3815 157.4746 0.2456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 0.07 -0.03 0.00 2 1 0.36 0.18 0.00 0.00 0.00 0.51 0.31 0.15 0.00 3 1 -0.45 0.23 0.00 0.00 0.00 0.47 0.01 0.04 0.00 4 6 -0.01 0.10 0.00 0.00 0.00 0.03 0.01 0.17 0.00 5 1 0.15 0.18 0.00 0.00 0.00 0.05 0.45 0.37 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 -- 1268.7966 1299.6390 1330.9413 Red. masses -- 1.1185 1.2638 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5114 0.0127 10.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 2 1 0.24 0.09 0.00 -0.31 -0.14 0.00 -0.38 -0.27 0.00 3 1 0.08 -0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 4 6 0.01 0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.55 0.22 0.00 -0.17 -0.11 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 -- 1351.6133 1774.6723 1778.2363 Red. masses -- 1.2910 9.0346 8.1746 Frc consts -- 1.3896 16.7648 15.2299 IR Inten -- 31.9590 0.2051 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.38 -0.01 0.00 -0.38 0.02 0.00 2 1 0.34 0.26 0.00 0.07 -0.21 0.00 -0.07 0.20 0.00 3 1 0.41 -0.34 0.00 0.12 0.14 0.00 -0.09 -0.19 0.00 4 6 -0.05 -0.07 0.00 -0.46 -0.10 0.00 0.43 -0.02 0.00 5 1 0.13 0.04 0.00 -0.20 0.11 0.00 -0.14 -0.25 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 -- 2719.6129 2722.3064 2744.3989 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7358 4.8034 IR Inten -- 30.7971 0.9782 49.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 0.24 -0.36 0.00 -0.26 0.38 0.00 -0.15 0.21 0.00 3 1 -0.25 -0.30 0.00 0.28 0.33 0.00 0.19 0.23 0.00 4 6 0.01 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.04 0.00 5 1 -0.19 0.35 0.00 0.15 -0.28 0.00 -0.28 0.52 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 0.23 -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 -- 2753.8028 2782.6898 2789.2502 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8141 4.8329 IR Inten -- 134.5520 141.8661 73.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.12 0.17 0.00 -0.25 0.42 0.00 0.25 -0.42 0.00 3 1 0.15 0.18 0.00 -0.30 -0.41 0.00 0.30 0.41 0.00 4 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 0.56 0.00 -0.02 0.04 0.00 0.01 -0.02 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 87.16900 307.74377 394.91276 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): 20.70393 5.86443 4.56997 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.8 (Joules/Mol) 49.20717 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.70 689.89 804.60 979.45 1310.15 (Kelvin) 1349.51 1418.41 1499.14 1502.04 1509.12 1629.98 1825.51 1869.89 1914.93 1944.67 2553.35 2558.48 3912.91 3916.79 3948.57 3962.10 4003.66 4013.10 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= 0.130391 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 1.704 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 0.867172D-24 -24.061895 -55.404560 Total V=0 0.101664D+13 12.007168 27.647526 Vib (Bot) 0.150703D-35 -35.821879 -82.482925 Vib (Bot) 1 0.677291D+00 -0.169225 -0.389654 Vib (Bot) 2 0.348947D+00 -0.457240 -1.052835 Vib (Bot) 3 0.278132D+00 -0.555749 -1.279659 Vib (V=0) 0.176678D+01 0.247183 0.569161 Vib (V=0) 1 0.134186D+01 0.127706 0.294055 Vib (V=0) 2 0.110972D+01 0.045215 0.104112 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 0.368445D+05 4.566373 10.514462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038900 -0.000011030 0.000000000 2 1 0.000024085 0.000002455 0.000000000 3 1 0.000009257 0.000013786 0.000000000 4 6 -0.000055568 -0.000066990 0.000000000 5 1 0.000037180 0.000092074 0.000000000 6 6 -0.000073863 -0.000036428 0.000000000 7 1 0.000094797 0.000014541 0.000000000 8 6 -0.000020861 -0.000037097 0.000000000 9 1 0.000008098 0.000023247 0.000000000 10 1 0.000015775 0.000005443 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094797 RMS 0.000035874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098854 RMS 0.000026468 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 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43037 0.77066 0.78355 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D1 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D11 D3 D12 D10 D4 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 29.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010828 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.81D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R2 2.04160 -0.00001 0.00000 -0.00001 -0.00001 2.04158 R3 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52334 R4 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R5 2.77478 -0.00004 0.00000 -0.00002 -0.00002 2.77476 R6 2.06885 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R7 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R8 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R9 2.04160 -0.00001 0.00000 -0.00001 -0.00001 2.04158 A1 1.97496 -0.00002 0.00000 -0.00028 -0.00028 1.97469 A2 2.16083 0.00002 0.00000 0.00016 0.00016 2.16099 A3 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A4 2.10106 0.00001 0.00000 0.00009 0.00009 2.10116 A5 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A6 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A7 1.99532 -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 0.00017 0.00017 2.16099 A11 2.14739 0.00001 0.00000 0.00011 0.00011 2.14751 A12 1.97496 -0.00002 0.00000 -0.00028 -0.00028 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000026 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.802130D-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) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -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) 113.1569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3821 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2941 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3238 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3236 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2938 -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) 123.0366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1571 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 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-263|Freq|RPM6|ZDO|C4H6|YRT13|16-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.3335,-0.865792,0.|H,1.887333,0.062203,0.|H,1.96 8738,-1.739671,0.|C,0.,-0.935155,0.|H,-0.503901,-1.907092,0.|C,-0.9094 85,0.217621,0.|H,-1.971993,-0.04627,0.|C,-0.531702,1.49837,0.|H,0.4997 01,1.821035,0.|H,-1.233759,2.319533,0.||Version=EM64W-G09RevD.01|State =1-A'|HF=0.0469142|RMSD=1.631e-010|RMSF=3.587e-005|ZeroPoint=0.0784166 |Thermal=0.082533|Dipole=-0.0225996,-0.0178324,0.|DipoleDeriv=-0.43193 62,0.1110181,0.,0.0427412,-0.4187847,0.,0.,0.,-0.4019485,0.1815862,0.0 0831,0.,0.1265596,0.1009723,0.,0.,0.,0.1929186,0.1941093,-0.0606969,0. ,-0.1300905,0.2276758,0.,0.,0.,0.1732325,-0.1602137,-0.0865093,0.,-0.1 147167,0.0166414,0.,0.,0.,-0.1205682,0.1111062,0.0480924,0.,0.1057028, 0.1788356,0.,0.,0.,0.1563689,-0.038479,-0.1438474,0.,-0.1156397,-0.105 0975,0.,0.,0.,-0.1205686,0.209977,0.0820457,0.,0.0244356,0.0799685,0., 0.,0.,0.156369,-0.3846977,0.0314386,0.,0.099714,-0.4660198,0.,0.,0.,-0 .401947,0.1358641,0.1375013,0.,0.0192483,0.1466961,0.,0.,0.,0.1929182, 0.182678,-0.127355,0.,-0.0579626,0.2391088,0.,0.,0.,0.1732325|Polar=44 .2462165,-6.6831915,47.4447726,0.,0.,6.6982147|HyperPolar=-4.8597088,- 5.9566654,-4.1917096,-1.1849531,0.,0.,0.,0.346863,0.2736134,0.|PG=CS [ SG(C4H6)]|NImag=1||0.86064925,0.02020196,0.42435181,0.,0.,0.12948678,- 0.08339382,-0.08166966,0.,0.11294158,-0.08357916,-0.17664064,0.,0.1032 4256,0.20448504,0.,0.,-0.04332524,0.,0.,0.02230735,-0.09825720,0.08834 075,0.,0.00619245,-0.00522643,0.,0.13164905,0.09150068,-0.16198533,0., 0.00799623,-0.02457705,0.,-0.11009495,0.18592018,0.,0.,-0.04147058,0., 0.,0.00862759,0.,0.,0.02212797,-0.59898124,-0.03027709,0.,-0.03128497, -0.01416939,0.,-0.03582810,0.01075257,0.,0.89858828,-0.04210816,-0.073 24625,0.,-0.03016007,-0.00331241,0.,0.02730371,-0.00055933,0.,-0.01404 470,0.49862665,0.,0.,-0.05750497,0.,0.,0.00692118,0.,0.,0.00610033,0., 0.,0.13819985,-0.03208956,-0.03046074,0.,-0.00295782,-0.00022056,0.,-0 .00072968,-0.00020895,0.,-0.07159953,-0.07439827,0.,0.10352307,-0.0162 2530,-0.00616573,0.,-0.00030387,-0.00021213,0.,-0.00001800,0.00113118, 0.,-0.07468181,-0.17731493,0.,0.08833712,0.22330947,0.,0.,0.00658921,0 .,0.,0.00925304,0.,0.,-0.00367136,0.,0.,-0.04383338,0.,0.,0.02317514,- 0.04424374,0.02873152,0.,-0.00081788,-0.00037112,0.,-0.00293294,0.0000 0881,0.,-0.13882986,0.10920775,0.,0.00504038,0.00082908,0.,0.51393470, 0.03163052,-0.00029767,0.,0.00006585,0.00062847,0.,-0.00043004,-0.0001 8421,0.,0.08225448,-0.18464195,0.,0.01389796,-0.03880790,0.,0.07799867 ,0.88327694,0.,0.,0.00521549,0.,0.,-0.00454750,0.,0.,0.00933332,0.,0., -0.06774767,0.,0.,0.00786332,0.,0.,0.13819964,-0.00057904,0.00151749,0 .,0.00002994,-0.00001573,0.,-0.00033920,0.00009659,0.,-0.03310093,0.00 995560,0.,0.00014703,0.00035781,0.,-0.20533327,-0.04268500,0.,0.256811 37,0.00148349,-0.00217733,0.,-0.00016889,-0.00002506,0.,0.00037422,0.0 0005643,0.,0.02302446,-0.00066728,0.,0.00125788,-0.00023958,0.,-0.0424 0122,-0.04358394,0.,0.05166103,0.07002451,0.,0.,0.00058123,0.,0.,0.000 20712,0.,0.,-0.00045118,0.,0.,0.00786347,0.,0.,0.00028679,0.,0.,-0.043 83231,0.,0.,0.02317388,-0.00294710,0.00316921,0.,-0.00093998,0.0004909 2,0.,0.00024853,0.00008312,0.,0.01098376,0.01551673,0.,-0.00141157,0.0 0171671,0.,-0.11810068,-0.14534193,0.,-0.01813548,-0.03379968,0.,0.457 12453,-0.00257630,-0.00308896,0.,0.00022228,-0.00059328,0.,-0.00042252 ,0.00037679,0.,0.01841582,-0.05552533,0.,0.00168271,-0.00134478,0.,-0. 15717340,-0.55412153,0.,-0.01956411,-0.02011971,0.,0.11675646,0.827871 39,0.,0.,0.00081087,0.,0.,-0.00003689,0.,0.,-0.00034562,0.,0.,0.005215 53,0.,0.,0.00058123,0.,0.,-0.05750563,0.,0.,0.00658920,0.,0.,0.1294873 9,-0.00045066,0.00037381,0.,0.00028988,0.00015326,0.,0.00009771,-0.000 34188,0.,0.00048103,-0.00068189,0.,-0.00006384,0.00000670,0.,-0.014860 33,-0.01809987,0.,-0.00047952,-0.00081350,0.,-0.20899123,-0.05352521,0 .,0.24626082,0.00010524,-0.00108266,0.,0.00064319,0.00009936,0.,0.0000 9473,-0.00000927,0.,-0.00024506,-0.00067048,0.,-0.00014641,0.00006876, 0.,-0.03409022,-0.01973721,0.,-0.00089684,-0.00269053,0.,-0.05161585,- 0.05104326,0.,0.07134102,0.07116613,0.,0.,-0.00003689,0.,0.,0.00018709 ,0.,0.,0.00040630,0.,0.,-0.00454755,0.,0.,0.00020713,0.,0.,0.00692115, 0.,0.,0.00925307,0.,0.,-0.04332509,0.,0.,0.02230725,0.00029303,0.00007 247,0.,-0.00005939,-0.00030432,0.,-0.00010054,0.00020786,0.,-0.0004284 2,-0.00059053,0.,0.00014149,-0.00001843,0.,0.00614376,0.00070935,0.,0. 00097904,-0.00061777,0.,-0.11783120,0.09618406,0.,-0.02228375,0.014810 28,0.,0.13314622,-0.00043316,0.00033228,0.,0.00013231,0.00014784,0.,0. 00007874,-0.00016912,0.,-0.00102918,-0.00268887,0.,0.00025908,-0.00042 428,0.,0.01726049,-0.04253082,0.,-0.00042683,-0.00057754,0.,0.09302422 ,-0.14241135,0.,0.00158748,0.00389927,0.,-0.11045305,0.18442260,0.,0., -0.00034562,0.,0.,0.00040630,0.,0.,-0.00065714,0.,0.,0.00933331,0.,0., -0.00045118,0.,0.,0.00610030,0.,0.,-0.00367133,0.,0.,-0.04147071,0.,0. ,0.00862757,0.,0.,0.02212813||0.00003890,0.00001103,0.,-0.00002409,-0. 00000246,0.,-0.00000926,-0.00001379,0.,0.00005557,0.00006699,0.,-0.000 03718,-0.00009207,0.,0.00007386,0.00003643,0.,-0.00009480,-0.00001454, 0.,0.00002086,0.00003710,0.,-0.00000810,-0.00002325,0.,-0.00001577,-0. 00000544,0.|||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 16:48:32 2017.