Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11060. 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 26-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\ Butadiene opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.33915 -3.99135 0.07043 C -5.01614 -5.16383 0.01088 H -4.86926 -3.06384 0.01041 H -4.48603 -6.09134 0.0709 H -6.08077 -5.16205 -0.09616 C -2.80688 -3.99391 0.22449 C -2.13547 -5.16865 0.30051 H -2.27236 -3.06818 0.27151 H -1.07084 -5.17043 0.40755 H -2.66999 -6.09438 0.25349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3552 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 120.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 0.0002 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) -179.9999 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -4.339152 -3.991352 0.070431 2 6 0 -5.016142 -5.163830 0.010878 3 1 0 -4.869264 -3.063840 0.010410 4 1 0 -4.486030 -6.091342 0.070900 5 1 0 -6.080773 -5.162050 -0.096160 6 6 0 -2.806879 -3.993914 0.224487 7 6 0 -2.135469 -5.168647 0.300505 8 1 0 -2.272361 -3.068182 0.271508 9 1 0 -1.070838 -5.170427 0.407545 10 1 0 -2.669988 -6.094378 0.253486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 3.052261 0.000000 5 H 2.105120 1.070000 2.425200 1.853294 0.000000 6 C 1.540000 2.509019 2.272510 2.691159 3.490808 7 C 2.509019 2.895200 3.462370 2.535590 3.965200 8 H 2.272510 3.462370 2.610000 3.752342 4.361590 9 H 3.490808 3.965200 4.361590 3.553160 5.035200 10 H 2.691159 2.535590 3.752342 1.825200 3.553160 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 2.425200 0.000000 10 H 2.105120 1.070000 3.052261 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770000 0.625940 0.000001 2 6 0 -1.447600 -0.547698 0.000000 3 1 0 -1.305000 1.552587 -0.000001 4 1 0 -0.912600 -1.474345 0.000001 5 1 0 -2.517600 -0.547698 0.000001 6 6 0 0.770000 0.625940 0.000000 7 6 0 1.447600 -0.547698 0.000000 8 1 0 1.305000 1.552587 0.000001 9 1 0 2.517600 -0.547698 0.000000 10 1 0 0.912600 -1.474345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.455089107991 1.182855301228 0.000000978105 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 C2 Shell 2 SP 6 bf 5 - 8 -2.735567558264 -1.034998385179 -0.000000894592 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 H3 Shell 3 S 6 bf 9 - 9 -2.466092601740 2.933964712233 -0.000001627423 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 H4 Shell 4 S 6 bf 10 - 10 -1.724564074202 -2.786107773883 0.000001237242 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 -4.757574509988 -1.034998382897 0.000001842309 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 1.455089125470 1.182855305965 -0.000000768072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.735567541917 -1.034998398355 0.000000039027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.466092619488 2.933964696777 0.000001615901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.757574508470 -1.034998404597 0.000000472438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.724564051182 -2.786107789590 0.000000332734 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.7741855299 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.558669223096E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0043 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.74D-01 Max=3.08D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.19D-02 Max=2.09D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=6.71D-03 Max=2.89D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.73D-04 Max=4.36D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.36D-05 Max=2.89D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.89D-06 Max=3.46D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.70D-07 Max=3.53D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=8.46D-08 Max=3.57D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.04D-09 Max=3.33D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 31.96 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 -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 Alpha occ. eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 Alpha occ. eigenvalues -- -0.35268 Alpha virt. eigenvalues -- 0.01112 0.06528 0.14705 0.18984 0.20944 Alpha virt. eigenvalues -- 0.21605 0.21832 0.22617 0.23490 0.23693 Alpha virt. eigenvalues -- 0.24999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 1 1 C 1S 0.47529 0.33690 0.33602 0.31117 0.01622 2 1PX 0.04119 -0.20978 0.17647 -0.16068 0.34005 3 1PY -0.11645 -0.11056 0.24000 0.16650 -0.22311 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.39597 0.46817 -0.33395 -0.26118 -0.07229 6 1PX 0.10439 0.00415 0.07279 0.09969 0.38426 7 1PY 0.10468 0.11567 0.17470 0.30167 -0.14317 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.16813 0.16076 0.22989 0.29158 -0.22585 10 4 H 1S 0.18156 0.15692 -0.24146 -0.23909 0.17791 11 5 H 1S 0.13769 0.21729 -0.19966 -0.19569 -0.27981 12 6 C 1S 0.47529 -0.33691 0.33602 -0.31117 0.01622 13 1PX -0.04119 -0.20978 -0.17647 -0.16068 -0.34005 14 1PY -0.11645 0.11056 0.24000 -0.16650 -0.22311 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.39597 -0.46817 -0.33395 0.26118 -0.07229 17 1PX -0.10439 0.00415 -0.07279 0.09969 -0.38426 18 1PY 0.10468 -0.11567 0.17470 -0.30167 -0.14317 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.16813 -0.16076 0.22989 -0.29158 -0.22585 21 9 H 1S 0.13769 -0.21729 -0.19966 0.19569 -0.27981 22 10 H 1S 0.18156 -0.15692 -0.24146 0.23909 0.17791 6 7 8 9 10 O O O O O Eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 1 1 C 1S 0.00293 0.06388 -0.06288 0.06063 0.00000 2 1PX -0.20033 0.02177 -0.00413 0.47763 0.00000 3 1PY -0.38497 -0.29190 -0.34172 -0.09645 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.54818 5 2 C 1S -0.00949 0.04434 0.00810 0.00802 0.00000 6 1PX 0.08468 0.49705 -0.14779 -0.32149 0.00000 7 1PY 0.44050 0.03325 0.41555 0.04025 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.44666 9 3 H 1S -0.17497 -0.16006 -0.28442 -0.22641 0.00000 10 4 H 1S -0.27229 0.14612 -0.30195 -0.17738 0.00000 11 5 H 1S -0.07487 -0.33637 0.11228 0.26669 0.00000 12 6 C 1S 0.00293 -0.06388 0.06288 0.06063 0.00000 13 1PX 0.20033 0.02177 -0.00413 -0.47763 0.00000 14 1PY -0.38497 0.29190 0.34172 -0.09645 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.54818 16 7 C 1S -0.00949 -0.04434 -0.00810 0.00802 0.00000 17 1PX -0.08468 0.49705 -0.14779 0.32149 0.00000 18 1PY 0.44050 -0.03325 -0.41555 0.04025 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.44666 20 8 H 1S -0.17497 0.16006 0.28442 -0.22641 0.00000 21 9 H 1S -0.07487 0.33637 -0.11228 0.26669 0.00000 22 10 H 1S -0.27229 -0.14612 0.30195 -0.17738 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35268 0.01112 0.06528 0.14705 0.18984 1 1 C 1S 0.00000 0.00000 0.00000 0.31993 -0.06674 2 1PX 0.00000 0.00000 0.00000 0.59481 0.04832 3 1PY 0.00000 0.00000 0.00000 0.03962 0.40781 4 1PZ 0.43069 -0.44666 0.56080 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.01229 0.08294 6 1PX 0.00000 0.00000 0.00000 0.08560 0.07306 7 1PY 0.00000 0.00000 0.00000 0.01261 0.40019 8 1PZ 0.56080 0.54818 -0.43069 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.02097 -0.30478 10 4 H 1S 0.00000 0.00000 0.00000 -0.05961 0.24816 11 5 H 1S 0.00000 0.00000 0.00000 0.17507 0.00761 12 6 C 1S 0.00000 0.00000 0.00000 -0.31993 -0.06674 13 1PX 0.00000 0.00000 0.00000 0.59481 -0.04832 14 1PY 0.00000 0.00000 0.00000 -0.03962 0.40781 15 1PZ -0.43069 -0.44666 -0.56080 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.01229 0.08294 17 1PX 0.00000 0.00000 0.00000 0.08560 -0.07306 18 1PY 0.00000 0.00000 0.00000 -0.01261 0.40019 19 1PZ -0.56080 0.54818 0.43069 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.02097 -0.30478 21 9 H 1S 0.00000 0.00000 0.00000 -0.17507 0.00761 22 10 H 1S 0.00000 0.00000 0.00000 0.05961 0.24816 16 17 18 19 20 V V V V V Eigenvalues -- 0.20944 0.21605 0.21832 0.22617 0.23490 1 1 C 1S 0.38095 -0.28518 -0.18123 0.03031 0.03370 2 1PX -0.13513 0.17367 0.06310 -0.00625 -0.22170 3 1PY -0.25717 0.08103 -0.34688 0.18984 0.04723 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.17563 0.14385 0.01758 0.41769 -0.26924 6 1PX -0.24026 0.40756 0.12608 -0.03521 0.33981 7 1PY -0.37786 0.06096 -0.19781 -0.16108 -0.06804 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S -0.15160 0.22196 0.44340 -0.15872 -0.15128 10 4 H 1S -0.08565 -0.24619 -0.28220 -0.35688 -0.00301 11 5 H 1S -0.09382 0.28558 0.10617 -0.32985 0.48166 12 6 C 1S -0.38095 -0.28518 0.18123 0.03031 -0.03370 13 1PX -0.13513 -0.17367 0.06310 0.00625 -0.22170 14 1PY 0.25717 0.08103 0.34688 0.18984 -0.04723 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.17563 0.14385 -0.01758 0.41769 0.26924 17 1PX -0.24026 -0.40756 0.12608 0.03521 0.33981 18 1PY 0.37786 0.06096 0.19781 -0.16108 0.06804 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.15160 0.22196 -0.44340 -0.15872 0.15128 21 9 H 1S 0.09382 0.28558 -0.10617 -0.32985 -0.48166 22 10 H 1S 0.08565 -0.24619 0.28220 -0.35688 0.00301 21 22 V V Eigenvalues -- 0.23693 0.24999 1 1 C 1S -0.26559 -0.01322 2 1PX 0.22523 0.06704 3 1PY -0.11246 -0.26041 4 1PZ 0.00000 0.00000 5 2 C 1S 0.15580 -0.32676 6 1PX -0.23009 -0.15725 7 1PY 0.22925 0.18745 8 1PZ 0.00000 0.00000 9 3 H 1S 0.34445 0.19927 10 4 H 1S 0.14805 0.46385 11 5 H 1S -0.30943 0.07757 12 6 C 1S -0.26559 0.01322 13 1PX -0.22523 0.06704 14 1PY -0.11246 0.26041 15 1PZ 0.00000 0.00000 16 7 C 1S 0.15580 0.32676 17 1PX 0.23009 -0.15725 18 1PY 0.22925 -0.18745 19 1PZ 0.00000 0.00000 20 8 H 1S 0.34445 -0.19927 21 9 H 1S -0.30943 -0.07757 22 10 H 1S 0.14805 -0.46385 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12224 2 1PX -0.01253 0.97411 3 1PY 0.06420 -0.03152 1.04072 4 1PZ 0.00000 0.00000 0.00000 0.97199 5 2 C 1S 0.30811 -0.23357 -0.43641 0.00000 1.12625 6 1PX 0.26905 -0.05633 -0.32091 0.00000 -0.03477 7 1PY 0.43739 -0.31259 -0.45210 0.00000 -0.06039 8 1PZ 0.00000 0.00000 0.00000 0.97277 0.00000 9 3 H 1S 0.58361 -0.37057 0.69973 0.00000 -0.00864 10 4 H 1S 0.00657 0.01023 0.01304 0.00000 0.56154 11 5 H 1S -0.01293 -0.00852 0.00958 0.00000 0.56622 12 6 C 1S 0.24879 0.46358 -0.00540 0.00000 -0.00700 13 1PX -0.46358 -0.69283 -0.00248 0.00000 0.01231 14 1PY -0.00540 0.00248 0.07304 0.00000 0.00742 15 1PZ 0.00000 0.00000 0.00000 0.23000 0.00000 16 7 C 1S -0.00700 -0.01231 0.00742 0.00000 -0.03147 17 1PX 0.02480 0.03450 0.00713 0.00000 0.02176 18 1PY 0.00206 -0.01767 0.00498 0.00000 0.01880 19 1PZ 0.00000 0.00000 0.00000 0.00662 0.00000 20 8 H 1S -0.02659 -0.03902 0.00098 0.00000 0.03254 21 9 H 1S 0.05200 0.07919 -0.00328 0.00000 0.01087 22 10 H 1S -0.02060 -0.02947 -0.00046 0.00000 0.00177 6 7 8 9 10 6 1PX 1.10646 7 1PY -0.04267 1.07160 8 1PZ 0.00000 0.00000 1.02801 9 3 H 1S -0.00464 -0.02609 0.00000 0.86277 10 4 H 1S 0.39554 -0.70064 0.00000 0.08129 0.84567 11 5 H 1S -0.80429 -0.00216 0.00000 -0.01411 -0.01131 12 6 C 1S -0.02480 0.00206 0.00000 -0.02659 -0.02060 13 1PX 0.03450 0.01767 0.00000 0.03902 0.02947 14 1PY -0.00713 0.00498 0.00000 0.00098 -0.00046 15 1PZ 0.00000 0.00000 0.00662 0.00000 0.00000 16 7 C 1S -0.02176 0.01880 0.00000 0.03254 0.00177 17 1PX 0.00895 -0.01465 0.00000 -0.02652 -0.01928 18 1PY 0.01465 -0.04107 0.00000 0.04173 -0.00228 19 1PZ 0.00000 0.00000 -0.23000 0.00000 0.00000 20 8 H 1S 0.02652 0.04173 0.00000 -0.00675 0.00927 21 9 H 1S 0.00527 -0.00845 0.00000 -0.01323 -0.00265 22 10 H 1S 0.01928 -0.00228 0.00000 0.00927 0.06843 11 12 13 14 15 11 5 H 1S 0.85020 12 6 C 1S 0.05200 1.12224 13 1PX -0.07919 0.01253 0.97411 14 1PY -0.00328 0.06420 0.03152 1.04072 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97199 16 7 C 1S 0.01087 0.30811 0.23357 -0.43641 0.00000 17 1PX -0.00527 -0.26905 -0.05633 0.32091 0.00000 18 1PY -0.00845 0.43739 0.31259 -0.45210 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.97277 20 8 H 1S -0.01323 0.58361 0.37057 0.69973 0.00000 21 9 H 1S 0.00516 -0.01293 0.00852 0.00958 0.00000 22 10 H 1S -0.00265 0.00657 -0.01023 0.01304 0.00000 16 17 18 19 20 16 7 C 1S 1.12625 17 1PX 0.03477 1.10646 18 1PY -0.06039 0.04267 1.07160 19 1PZ 0.00000 0.00000 0.00000 1.02801 20 8 H 1S -0.00864 0.00464 -0.02609 0.00000 0.86277 21 9 H 1S 0.56622 0.80429 -0.00216 0.00000 -0.01411 22 10 H 1S 0.56154 -0.39554 -0.70064 0.00000 0.08129 21 22 21 9 H 1S 0.85020 22 10 H 1S -0.01131 0.84567 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12224 2 1PX 0.00000 0.97411 3 1PY 0.00000 0.00000 1.04072 4 1PZ 0.00000 0.00000 0.00000 0.97199 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12625 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10646 7 1PY 0.00000 1.07160 8 1PZ 0.00000 0.00000 1.02801 9 3 H 1S 0.00000 0.00000 0.00000 0.86277 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84567 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85020 12 6 C 1S 0.00000 1.12224 13 1PX 0.00000 0.00000 0.97411 14 1PY 0.00000 0.00000 0.00000 1.04072 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97199 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12625 17 1PX 0.00000 1.10646 18 1PY 0.00000 0.00000 1.07160 19 1PZ 0.00000 0.00000 0.00000 1.02801 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86277 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 0.85020 22 10 H 1S 0.00000 0.84567 Gross orbital populations: 1 1 1 C 1S 1.12224 2 1PX 0.97411 3 1PY 1.04072 4 1PZ 0.97199 5 2 C 1S 1.12625 6 1PX 1.10646 7 1PY 1.07160 8 1PZ 1.02801 9 3 H 1S 0.86277 10 4 H 1S 0.84567 11 5 H 1S 0.85020 12 6 C 1S 1.12224 13 1PX 0.97411 14 1PY 1.04072 15 1PZ 0.97199 16 7 C 1S 1.12625 17 1PX 1.10646 18 1PY 1.07160 19 1PZ 1.02801 20 8 H 1S 0.86277 21 9 H 1S 0.85020 22 10 H 1S 0.84567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109057 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.332310 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862765 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845667 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109057 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.332310 0.000000 0.000000 0.000000 8 H 0.000000 0.862765 0.000000 0.000000 9 H 0.000000 0.000000 0.850201 0.000000 10 H 0.000000 0.000000 0.000000 0.845667 Mulliken charges: 1 1 C -0.109057 2 C -0.332310 3 H 0.137235 4 H 0.154333 5 H 0.149799 6 C -0.109057 7 C -0.332310 8 H 0.137235 9 H 0.149799 10 H 0.154333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028178 2 C -0.028178 6 C 0.028178 7 C -0.028178 APT charges: 1 1 C -0.080321 2 C -0.427669 3 H 0.149380 4 H 0.161285 5 H 0.197326 6 C -0.080321 7 C -0.427669 8 H 0.149380 9 H 0.197326 10 H 0.161285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069058 2 C -0.069058 6 C 0.069058 7 C -0.069058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1363 Z= 0.0000 Tot= 0.1363 N-N= 7.077418552990D+01 E-N=-1.146937794973D+02 KE=-1.309452846559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030385 -1.011924 2 O -0.934711 -0.913417 3 O -0.797243 -0.788689 4 O -0.678347 -0.672409 5 O -0.629270 -0.593106 6 O -0.543963 -0.482451 7 O -0.521059 -0.486504 8 O -0.462368 -0.442038 9 O -0.446099 -0.426159 10 O -0.428041 -0.395687 11 O -0.352677 -0.334879 12 V 0.011119 -0.247334 13 V 0.065276 -0.210835 14 V 0.147052 -0.174016 15 V 0.189842 -0.165708 16 V 0.209436 -0.145316 17 V 0.216054 -0.184051 18 V 0.218319 -0.202733 19 V 0.226171 -0.221444 20 V 0.234898 -0.189564 21 V 0.236927 -0.184940 22 V 0.249990 -0.189505 Total kinetic energy from orbitals=-1.309452846559D+01 Exact polarizability: 47.808 0.000 41.063 0.000 0.000 7.001 Approx polarizability: 29.500 0.000 33.833 0.000 0.000 4.380 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.033456815 -0.026864435 0.003557903 2 6 0.014233205 0.033042454 0.001191476 3 1 0.004142577 0.009393674 0.000348383 4 1 -0.004379722 -0.009082826 -0.000374473 5 1 -0.004083235 -0.006561385 -0.000362974 6 6 -0.033584279 -0.026752337 -0.003181879 7 6 -0.014076003 0.033089786 -0.001655126 8 1 -0.004097877 0.009407455 -0.000480270 9 1 0.004052011 -0.006574988 0.000455032 10 1 0.004336509 -0.009097398 0.000501926 ------------------------------------------------------------------- Cartesian Forces: Max 0.033584279 RMS 0.015092432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043588338 RMS 0.010909952 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00209 0.01844 0.01937 0.02769 0.02806 Eigenvalues --- 0.05328 0.05347 0.08553 0.08571 0.09614 Eigenvalues --- 0.10561 0.11382 0.12093 0.14952 0.19743 Eigenvalues --- 0.27502 0.27592 0.28145 0.28233 0.28679 Eigenvalues --- 0.29481 0.37736 0.70317 0.72501 RFO step: Lambda=-1.68778508D-02 EMin=-2.08886555D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.14755096 RMS(Int)= 0.05902936 Iteration 2 RMS(Cart)= 0.09418132 RMS(Int)= 0.00380482 Iteration 3 RMS(Cart)= 0.00539209 RMS(Int)= 0.00023729 Iteration 4 RMS(Cart)= 0.00001058 RMS(Int)= 0.00023723 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01795 0.00000 -0.03431 -0.03431 2.52665 R2 2.02201 0.00607 0.00000 0.03983 0.03983 2.06184 R3 2.91018 -0.04359 0.00000 -0.15619 -0.15619 2.75399 R4 2.02201 0.00568 0.00000 0.01795 0.01795 2.03996 R5 2.02201 0.00409 0.00000 0.01694 0.01694 2.03895 R6 2.56096 -0.01795 0.00000 -0.03431 -0.03431 2.52665 R7 2.02201 0.00607 0.00000 0.03983 0.03983 2.06184 R8 2.02201 0.00409 0.00000 0.01694 0.01694 2.03895 R9 2.02201 0.00568 0.00000 0.01795 0.01795 2.03996 A1 2.09440 0.00122 0.00000 0.01027 0.01016 2.10455 A2 2.09440 0.01432 0.00000 0.07433 0.07424 2.16863 A3 2.09440 -0.01554 0.00000 -0.08460 -0.08469 2.00971 A4 2.09440 0.00681 0.00000 0.05027 0.05027 2.14467 A5 2.09440 0.00323 0.00000 0.04607 0.04607 2.14047 A6 2.09440 -0.01005 0.00000 -0.09634 -0.09634 1.99805 A7 2.09440 0.01432 0.00000 0.07433 0.07424 2.16863 A8 2.09440 -0.01554 0.00000 -0.08460 -0.08469 2.00971 A9 2.09440 0.00122 0.00000 0.01027 0.01016 2.10455 A10 2.09440 0.00323 0.00000 0.04607 0.04607 2.14047 A11 2.09440 0.00681 0.00000 0.05027 0.05027 2.14467 A12 2.09440 -0.01005 0.00000 -0.09634 -0.09634 1.99805 D1 3.14159 0.00000 0.00000 0.02456 0.02488 -3.11671 D2 0.00000 0.00000 0.00000 0.02318 0.02351 0.02350 D3 0.00000 0.00000 0.00000 -0.00217 -0.00250 -0.00250 D4 3.14159 0.00000 0.00000 -0.00355 -0.00387 3.13772 D5 0.00000 0.00000 0.00000 0.39356 0.39288 0.39287 D6 -3.14159 0.00000 0.00000 0.36683 0.36683 -2.77476 D7 -3.14159 0.00000 0.00000 0.36683 0.36683 -2.77476 D8 0.00000 0.00000 0.00000 0.34011 0.34079 0.34080 D9 -3.14159 0.00000 0.00000 -0.00355 -0.00387 3.13772 D10 0.00000 0.00000 0.00000 -0.00217 -0.00250 -0.00250 D11 0.00000 0.00000 0.00000 0.02318 0.02351 0.02350 D12 3.14159 0.00000 0.00000 0.02456 0.02488 -3.11671 Item Value Threshold Converged? Maximum Force 0.043588 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.555032 0.001800 NO RMS Displacement 0.231929 0.001200 NO Predicted change in Energy=-9.715905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289028 -4.051305 0.011884 2 6 0 -5.071197 -5.132810 0.090939 3 1 0 -4.710970 -3.078727 -0.246013 4 1 0 -4.697232 -6.107784 0.364610 5 1 0 -6.130244 -5.101237 -0.112994 6 6 0 -2.857285 -4.052801 0.283868 7 6 0 -2.080270 -5.139015 0.220020 8 1 0 -2.430715 -3.078718 0.528108 9 1 0 -1.021078 -5.109620 0.423526 10 1 0 -2.458876 -6.115944 -0.039957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337046 0.000000 3 H 1.091079 2.112477 0.000000 4 H 2.126065 1.079500 3.090022 0.000000 5 H 2.123212 1.078966 2.474385 1.815149 0.000000 6 C 1.457349 2.470839 2.160033 2.759507 3.459622 7 C 2.470839 2.993717 3.373804 2.794263 4.063818 8 H 2.160033 3.373804 2.408075 3.786697 4.264752 9 H 3.459622 4.063818 4.264753 3.809713 5.137267 10 H 2.759507 2.794263 3.786697 2.274638 3.809713 6 7 8 9 10 6 C 0.000000 7 C 1.337046 0.000000 8 H 1.091079 2.112477 0.000000 9 H 2.123212 1.078966 2.474385 0.000000 10 H 2.126065 1.079500 3.090022 1.815149 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724547 0.576217 -0.077447 2 6 0 -1.495771 -0.507673 0.057042 3 1 0 -1.167777 1.549574 -0.293262 4 1 0 -1.099075 -1.483651 0.292454 5 1 0 -2.567931 -0.477188 -0.060053 6 6 0 0.724547 0.576217 0.077447 7 6 0 1.495771 -0.507673 -0.057042 8 1 0 1.167777 1.549574 0.293262 9 1 0 2.567931 -0.477188 0.060053 10 1 0 1.099075 -1.483651 -0.292453 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6688103 5.9215588 4.6514559 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.8549110641 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002553 0.000000 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469567973522E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.76D-01 Max=3.45D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.49D-02 Max=2.56D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.60D-03 Max=3.20D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.04D-04 Max=3.96D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.42D-05 Max=3.35D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.15D-06 Max=3.09D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=8.56D-07 Max=3.77D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.29D-07 Max=4.38D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.41D-08 Max=5.85D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=7.44D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.84 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 -0.008412910 -0.001703398 0.000600913 2 6 0.000805837 0.002658570 -0.000724073 3 1 -0.000237076 0.001553776 -0.001137496 4 1 -0.001382433 -0.001317800 0.000024653 5 1 -0.000557521 -0.001174179 0.000339279 6 6 0.008404703 -0.001751636 -0.000576713 7 6 -0.000793181 0.002672251 0.000686771 8 1 0.000244498 0.001568437 0.001115600 9 1 0.000551927 -0.001181455 -0.000322789 10 1 0.001376156 -0.001324567 -0.000006145 ------------------------------------------------------------------- Cartesian Forces: Max 0.008412910 RMS 0.002469801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009779567 RMS 0.002071867 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -8.91D-03 DEPred=-9.72D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 5.0454D-01 2.3747D+00 Trust test= 9.17D-01 RLast= 7.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00017 0.01871 0.02024 0.02660 0.02747 Eigenvalues --- 0.04790 0.04803 0.08583 0.08634 0.10724 Eigenvalues --- 0.10811 0.11211 0.11489 0.13993 0.17380 Eigenvalues --- 0.26989 0.27060 0.27864 0.28135 0.28170 Eigenvalues --- 0.28265 0.45219 0.76717 0.78440 RFO step: Lambda=-7.92343192D-04 EMin=-1.70821719D-04 Quintic linear search produced a step of 0.01590. Iteration 1 RMS(Cart)= 0.10805303 RMS(Int)= 0.10714995 Iteration 2 RMS(Cart)= 0.10968679 RMS(Int)= 0.03769940 Iteration 3 RMS(Cart)= 0.06015543 RMS(Int)= 0.00138728 Iteration 4 RMS(Cart)= 0.00186250 RMS(Int)= 0.00000946 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000944 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52665 0.00051 -0.00055 -0.00598 -0.00652 2.52013 R2 2.06184 0.00175 0.00063 0.00381 0.00444 2.06628 R3 2.75399 0.00978 -0.00248 0.02609 0.02361 2.77760 R4 2.03996 0.00072 0.00029 0.00239 0.00267 2.04263 R5 2.03895 0.00045 0.00027 0.00196 0.00223 2.04118 R6 2.52665 0.00051 -0.00055 -0.00598 -0.00652 2.52013 R7 2.06184 0.00175 0.00063 0.00381 0.00444 2.06628 R8 2.03895 0.00045 0.00027 0.00196 0.00223 2.04118 R9 2.03996 0.00072 0.00029 0.00239 0.00267 2.04263 A1 2.10455 -0.00103 0.00016 0.01708 0.01724 2.12180 A2 2.16863 0.00276 0.00118 -0.00833 -0.00716 2.16147 A3 2.00971 -0.00172 -0.00135 -0.00868 -0.01003 1.99967 A4 2.14467 0.00156 0.00080 0.00944 0.01021 2.15488 A5 2.14047 0.00050 0.00073 0.00988 0.01060 2.15106 A6 1.99805 -0.00205 -0.00153 -0.01933 -0.02089 1.97717 A7 2.16863 0.00276 0.00118 -0.00833 -0.00716 2.16147 A8 2.00971 -0.00172 -0.00135 -0.00868 -0.01003 1.99967 A9 2.10455 -0.00103 0.00016 0.01708 0.01724 2.12180 A10 2.14047 0.00050 0.00073 0.00988 0.01060 2.15106 A11 2.14467 0.00156 0.00080 0.00944 0.01021 2.15488 A12 1.99805 -0.00205 -0.00153 -0.01933 -0.02089 1.97717 D1 -3.11671 -0.00017 0.00040 0.00159 0.00198 -3.11473 D2 0.02350 -0.00034 0.00037 -0.01133 -0.01096 0.01254 D3 -0.00250 0.00018 -0.00004 0.00445 0.00442 0.00192 D4 3.13772 0.00001 -0.00006 -0.00847 -0.00853 3.12919 D5 0.39287 -0.00002 0.00624 0.49702 0.50328 0.89615 D6 -2.77476 0.00031 0.00583 0.50012 0.50595 -2.26881 D7 -2.77476 0.00031 0.00583 0.50012 0.50595 -2.26881 D8 0.34080 0.00064 0.00542 0.50321 0.50862 0.84942 D9 3.13772 0.00001 -0.00006 -0.00847 -0.00853 3.12919 D10 -0.00250 0.00018 -0.00004 0.00445 0.00442 0.00192 D11 0.02350 -0.00034 0.00037 -0.01133 -0.01096 0.01254 D12 -3.11671 -0.00017 0.00040 0.00159 0.00198 -3.11473 Item Value Threshold Converged? Maximum Force 0.009780 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.692175 0.001800 NO RMS Displacement 0.273742 0.001200 NO Predicted change in Energy=-8.139222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.276812 -4.102248 -0.064250 2 6 0 -5.128910 -5.096776 0.187380 3 1 0 -4.591481 -3.199135 -0.594308 4 1 0 -4.857236 -5.991697 0.729306 5 1 0 -6.164295 -5.081514 -0.119966 6 6 0 -2.869741 -4.102612 0.360708 7 6 0 -2.022389 -5.104612 0.123086 8 1 0 -2.550764 -3.193658 0.878055 9 1 0 -0.986934 -5.089963 0.430221 10 1 0 -2.298334 -6.005747 -0.406241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333595 0.000000 3 H 1.093430 2.121534 0.000000 4 H 2.129939 1.080914 3.101771 0.000000 5 H 2.127124 1.080146 2.498418 1.805020 0.000000 6 C 1.469844 2.474319 2.166268 2.766703 3.470358 7 C 2.474319 3.107196 3.278068 3.031630 4.149095 8 H 2.166268 3.278068 2.516428 3.629182 4.197339 9 H 3.470358 4.149095 4.197339 3.985200 5.206520 10 H 2.766703 3.031629 3.629182 2.799579 3.985200 6 7 8 9 10 6 C 0.000000 7 C 1.333595 0.000000 8 H 1.093430 2.121534 0.000000 9 H 2.127124 1.080146 2.498418 0.000000 10 H 2.129939 1.080914 3.101771 1.805020 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713612 0.530892 -0.175691 2 6 0 -1.549505 -0.467400 0.112704 3 1 0 -1.057177 1.436949 -0.682261 4 1 0 -1.248278 -1.365453 0.633414 5 1 0 -2.599471 -0.452445 -0.140401 6 6 0 0.713612 0.530892 0.175691 7 6 0 1.549505 -0.467400 -0.112704 8 1 0 1.057177 1.436949 0.682261 9 1 0 2.599471 -0.452445 0.140401 10 1 0 1.248278 -1.365453 -0.633414 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8231962 5.5117567 4.6283409 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.5836290695 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.005802 0.000000 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464978231645E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.60D-01 Max=3.13D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.12D-02 Max=2.29D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.08D-03 Max=3.09D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.37D-04 Max=3.64D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.04D-05 Max=2.74D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.76D-06 Max=2.99D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.96D-07 Max=3.46D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 15 RMS=1.56D-07 Max=5.19D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-08 Max=7.29D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=8.95D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 -0.001642443 -0.000348570 0.000853063 2 6 0.000000336 0.000697417 0.000044373 3 1 0.000284207 -0.000054608 -0.000448277 4 1 0.000218982 -0.000274719 -0.000398962 5 1 0.000014284 -0.000016397 0.000013844 6 6 0.001640738 -0.000368307 -0.000848037 7 6 0.000002978 0.000696717 -0.000054149 8 1 -0.000284449 -0.000046962 0.000448992 9 1 -0.000014362 -0.000016521 -0.000013614 10 1 -0.000220272 -0.000268049 0.000402767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642443 RMS 0.000553965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001058089 RMS 0.000325689 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -4.59D-04 DEPred=-8.14D-04 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0407D+00 Trust test= 5.64D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.01941 0.02099 0.02549 0.02714 Eigenvalues --- 0.04655 0.04744 0.08560 0.08600 0.10420 Eigenvalues --- 0.10546 0.10904 0.11175 0.13242 0.13371 Eigenvalues --- 0.26903 0.26921 0.27467 0.27642 0.28107 Eigenvalues --- 0.28170 0.42908 0.77660 0.78805 RFO step: Lambda=-7.17084352D-05 EMin= 7.13005597D-04 Quintic linear search produced a step of -0.15385. Iteration 1 RMS(Cart)= 0.06413247 RMS(Int)= 0.00175742 Iteration 2 RMS(Cart)= 0.00250247 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52013 -0.00052 0.00100 -0.00138 -0.00037 2.51976 R2 2.06628 0.00009 -0.00068 0.00149 0.00081 2.06709 R3 2.77760 0.00106 -0.00363 0.00552 0.00188 2.77948 R4 2.04263 0.00008 -0.00041 0.00080 0.00039 2.04302 R5 2.04118 -0.00002 -0.00034 0.00032 -0.00002 2.04116 R6 2.52013 -0.00052 0.00100 -0.00138 -0.00037 2.51976 R7 2.06628 0.00009 -0.00068 0.00149 0.00081 2.06709 R8 2.04118 -0.00002 -0.00034 0.00032 -0.00002 2.04116 R9 2.04263 0.00008 -0.00041 0.00080 0.00039 2.04302 A1 2.12180 0.00004 -0.00265 0.00051 -0.00216 2.11964 A2 2.16147 0.00035 0.00110 0.00549 0.00658 2.16805 A3 1.99967 -0.00039 0.00154 -0.00578 -0.00425 1.99542 A4 2.15488 -0.00010 -0.00157 0.00187 0.00029 2.15517 A5 2.15106 0.00007 -0.00163 0.00166 0.00003 2.15109 A6 1.97717 0.00003 0.00321 -0.00347 -0.00026 1.97690 A7 2.16147 0.00035 0.00110 0.00549 0.00658 2.16805 A8 1.99967 -0.00039 0.00154 -0.00578 -0.00425 1.99542 A9 2.12180 0.00004 -0.00265 0.00051 -0.00216 2.11964 A10 2.15106 0.00007 -0.00163 0.00166 0.00003 2.15109 A11 2.15488 -0.00010 -0.00157 0.00187 0.00029 2.15517 A12 1.97717 0.00003 0.00321 -0.00347 -0.00026 1.97690 D1 -3.11473 -0.00061 -0.00030 -0.01799 -0.01830 -3.13303 D2 0.01254 -0.00016 0.00169 -0.01295 -0.01126 0.00128 D3 0.00192 -0.00028 -0.00068 -0.00678 -0.00746 -0.00554 D4 3.12919 0.00016 0.00131 -0.00174 -0.00042 3.12877 D5 0.89615 -0.00042 -0.07743 -0.04327 -0.12069 0.77546 D6 -2.26881 -0.00011 -0.07784 -0.03269 -0.11053 -2.37934 D7 -2.26881 -0.00011 -0.07784 -0.03269 -0.11053 -2.37934 D8 0.84942 0.00020 -0.07825 -0.02212 -0.10037 0.74905 D9 3.12919 0.00016 0.00131 -0.00174 -0.00042 3.12877 D10 0.00192 -0.00028 -0.00068 -0.00678 -0.00746 -0.00554 D11 0.01254 -0.00016 0.00169 -0.01295 -0.01126 0.00128 D12 -3.11473 -0.00061 -0.00030 -0.01799 -0.01830 -3.13303 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.166772 0.001800 NO RMS Displacement 0.064023 0.001200 NO Predicted change in Energy=-4.678437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282767 -4.088254 -0.045307 2 6 0 -5.118300 -5.105528 0.166790 3 1 0 -4.619434 -3.163148 -0.522128 4 1 0 -4.823021 -6.030833 0.641593 5 1 0 -6.161142 -5.083718 -0.113732 6 6 0 -2.863720 -4.088913 0.341571 7 6 0 -2.033041 -5.113025 0.143796 8 1 0 -2.522643 -3.158820 0.805378 9 1 0 -0.990097 -5.092239 0.424019 10 1 0 -2.332731 -6.043485 -0.317989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333397 0.000000 3 H 1.093857 2.120452 0.000000 4 H 2.130098 1.081118 3.101501 0.000000 5 H 2.126951 1.080133 2.496445 1.805024 0.000000 6 C 1.470840 2.479352 2.164613 2.774874 3.474180 7 C 2.479352 3.085354 3.306797 2.978953 4.136230 8 H 2.164613 3.306797 2.481698 3.683344 4.217662 9 H 3.474180 4.136230 4.217662 3.952164 5.198938 10 H 2.774874 2.978954 3.683344 2.668801 3.952164 6 7 8 9 10 6 C 0.000000 7 C 1.333397 0.000000 8 H 1.093857 2.120452 0.000000 9 H 2.126951 1.080133 2.496445 0.000000 10 H 2.130098 1.081118 3.101501 1.805024 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719633 0.542983 -0.151561 2 6 0 -1.539313 -0.477738 0.101817 3 1 0 -1.085460 1.470608 -0.601235 4 1 0 -1.214921 -1.405645 0.551898 5 1 0 -2.596834 -0.456439 -0.117008 6 6 0 0.719633 0.542983 0.151561 7 6 0 1.539313 -0.477738 -0.101817 8 1 0 1.085460 1.470608 0.601235 9 1 0 2.596834 -0.456439 0.117008 10 1 0 1.214921 -1.405645 -0.551898 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5323739 5.5898868 4.6133479 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6048412160 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001800 0.000000 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464526499864E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.89D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.94D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.86D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.69 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.000086592 0.000033463 -0.000078248 2 6 0.000053387 -0.000055201 -0.000006334 3 1 -0.000012864 0.000000552 0.000018874 4 1 0.000019699 0.000019080 0.000028048 5 1 -0.000002821 0.000001522 0.000003171 6 6 -0.000086429 0.000034969 0.000077769 7 6 -0.000053649 -0.000054853 0.000007106 8 1 0.000012866 0.000000226 -0.000018880 9 1 0.000002828 0.000001464 -0.000003193 10 1 -0.000019610 0.000018778 -0.000028313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086592 RMS 0.000038953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180371 RMS 0.000060829 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.52D-05 DEPred=-4.68D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.4270D+00 6.7248D-01 Trust test= 9.66D-01 RLast= 2.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00091 0.01925 0.02099 0.02546 0.02710 Eigenvalues --- 0.04658 0.04741 0.08557 0.08610 0.10483 Eigenvalues --- 0.10536 0.10953 0.11253 0.13339 0.13984 Eigenvalues --- 0.26892 0.26925 0.27503 0.27644 0.28096 Eigenvalues --- 0.28165 0.42669 0.77725 0.78877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.96700633D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94717 0.05283 Iteration 1 RMS(Cart)= 0.00217159 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51976 -0.00001 0.00002 0.00004 0.00006 2.51981 R2 2.06709 0.00000 -0.00004 -0.00012 -0.00017 2.06692 R3 2.77948 -0.00013 -0.00010 0.00000 -0.00010 2.77939 R4 2.04302 0.00000 -0.00002 0.00006 0.00003 2.04305 R5 2.04116 0.00000 0.00000 -0.00003 -0.00003 2.04113 R6 2.51976 -0.00001 0.00002 0.00004 0.00006 2.51981 R7 2.06709 0.00000 -0.00004 -0.00012 -0.00017 2.06692 R8 2.04116 0.00000 0.00000 -0.00003 -0.00003 2.04113 R9 2.04302 0.00000 -0.00002 0.00006 0.00003 2.04305 A1 2.11964 0.00008 0.00011 0.00038 0.00050 2.12013 A2 2.16805 -0.00018 -0.00035 -0.00089 -0.00124 2.16681 A3 1.99542 0.00010 0.00022 0.00052 0.00074 1.99616 A4 2.15517 -0.00004 -0.00002 -0.00032 -0.00034 2.15484 A5 2.15109 0.00002 0.00000 0.00017 0.00017 2.15126 A6 1.97690 0.00002 0.00001 0.00015 0.00017 1.97707 A7 2.16805 -0.00018 -0.00035 -0.00089 -0.00124 2.16681 A8 1.99542 0.00010 0.00022 0.00052 0.00074 1.99616 A9 2.11964 0.00008 0.00011 0.00038 0.00050 2.12013 A10 2.15109 0.00002 0.00000 0.00017 0.00017 2.15126 A11 2.15517 -0.00004 -0.00002 -0.00032 -0.00034 2.15484 A12 1.97690 0.00002 0.00001 0.00015 0.00017 1.97707 D1 -3.13303 0.00003 0.00097 0.00001 0.00097 -3.13205 D2 0.00128 0.00000 0.00059 -0.00014 0.00045 0.00173 D3 -0.00554 0.00002 0.00039 0.00029 0.00068 -0.00485 D4 3.12877 -0.00001 0.00002 0.00014 0.00016 3.12893 D5 0.77546 0.00001 0.00638 -0.00350 0.00288 0.77834 D6 -2.37934 0.00000 0.00584 -0.00323 0.00261 -2.37673 D7 -2.37934 0.00000 0.00584 -0.00323 0.00261 -2.37673 D8 0.74905 -0.00001 0.00530 -0.00297 0.00234 0.75138 D9 3.12877 -0.00001 0.00002 0.00014 0.00016 3.12893 D10 -0.00554 0.00002 0.00039 0.00029 0.00068 -0.00485 D11 0.00128 0.00000 0.00059 -0.00014 0.00045 0.00173 D12 -3.13303 0.00003 0.00097 0.00001 0.00097 -3.13205 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005183 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-4.055242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282520 -4.087908 -0.046114 2 6 0 -5.117467 -5.105458 0.167156 3 1 0 -4.619083 -3.163625 -0.524400 4 1 0 -4.821631 -6.029392 0.644316 5 1 0 -6.160110 -5.085110 -0.114159 6 6 0 -2.863966 -4.088555 0.342373 7 6 0 -2.033873 -5.112955 0.143429 8 1 0 -2.522996 -3.159263 0.807656 9 1 0 -0.991136 -5.093620 0.424465 10 1 0 -2.334115 -6.042076 -0.320732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333428 0.000000 3 H 1.093769 2.120696 0.000000 4 H 2.129952 1.081136 3.101539 0.000000 5 H 2.127061 1.080119 2.497032 1.805126 0.000000 6 C 1.470788 2.478520 2.165001 2.773170 3.473631 7 C 2.478520 3.083694 3.305933 2.976968 4.134363 8 H 2.165001 3.305933 2.483541 3.680766 4.217491 9 H 3.473631 4.134363 4.217491 3.949265 5.196968 10 H 2.773170 2.976967 3.680766 2.668185 3.949265 6 7 8 9 10 6 C 0.000000 7 C 1.333428 0.000000 8 H 1.093769 2.120696 0.000000 9 H 2.127061 1.080119 2.497032 0.000000 10 H 2.129952 1.081136 3.101539 1.805126 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719446 0.543195 -0.152320 2 6 0 -1.538452 -0.477808 0.102259 3 1 0 -1.085291 1.470008 -0.603438 4 1 0 -1.213331 -1.404361 0.554644 5 1 0 -2.595836 -0.457966 -0.117293 6 6 0 0.719447 0.543195 0.152320 7 6 0 1.538452 -0.477808 -0.102259 8 1 0 1.085291 1.470008 0.603438 9 1 0 2.595836 -0.457966 0.117293 10 1 0 1.213331 -1.404361 -0.554644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155370 5.5942001 4.6171380 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6102809138 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522445682E-01 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.000001862 0.000000002 -0.000001110 2 6 0.000000681 -0.000000845 -0.000000786 3 1 0.000000142 0.000000386 0.000000491 4 1 0.000000993 0.000000259 0.000000453 5 1 -0.000000099 0.000000185 0.000000335 6 6 -0.000001861 0.000000027 0.000001108 7 6 -0.000000686 -0.000000831 0.000000799 8 1 -0.000000140 0.000000380 -0.000000496 9 1 0.000000099 0.000000179 -0.000000336 10 1 -0.000000991 0.000000258 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003486 RMS 0.000001305 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.05D-07 DEPred=-4.06D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.98D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14012 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42686 0.77718 0.78881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.29613542D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02979 -0.02733 -0.00246 Iteration 1 RMS(Cart)= 0.00021007 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R3 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R4 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R5 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 2.12013 0.00000 0.00001 -0.00001 0.00000 2.12013 A2 2.16681 0.00000 -0.00002 0.00001 -0.00001 2.16680 A3 1.99616 0.00000 0.00001 0.00000 0.00001 1.99617 A4 2.15484 0.00000 -0.00001 0.00000 -0.00001 2.15483 A5 2.15126 0.00000 0.00001 0.00000 0.00000 2.15126 A6 1.97707 0.00000 0.00000 0.00000 0.00001 1.97708 A7 2.16681 0.00000 -0.00002 0.00001 -0.00001 2.16680 A8 1.99616 0.00000 0.00001 0.00000 0.00001 1.99617 A9 2.12013 0.00000 0.00001 -0.00001 0.00000 2.12013 A10 2.15126 0.00000 0.00001 0.00000 0.00000 2.15126 A11 2.15484 0.00000 -0.00001 0.00000 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00000 0.00001 1.97708 D1 -3.13205 0.00000 -0.00002 0.00004 0.00002 -3.13203 D2 0.00173 0.00000 -0.00001 0.00002 0.00001 0.00174 D3 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D4 3.12893 0.00000 0.00000 -0.00001 0.00000 3.12893 D5 0.77834 0.00000 -0.00021 -0.00017 -0.00038 0.77796 D6 -2.37673 0.00000 -0.00019 -0.00019 -0.00039 -2.37712 D7 -2.37673 0.00000 -0.00019 -0.00019 -0.00039 -2.37712 D8 0.75138 0.00000 -0.00018 -0.00021 -0.00039 0.75099 D9 3.12893 0.00000 0.00000 -0.00001 0.00000 3.12893 D10 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D11 0.00173 0.00000 -0.00001 0.00002 0.00001 0.00174 D12 -3.13205 0.00000 -0.00002 0.00004 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.994520D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.149 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.3717 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.463 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.2579 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.2778 -DE/DX = 0.0 ! ! A7 A(1,6,7) 124.149 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.3717 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4747 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2579 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.463 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2778 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.4534 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0993 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.278 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.2746 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 44.5954 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1767 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1767 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 43.0512 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.2746 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.278 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0993 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282520 -4.087908 -0.046114 2 6 0 -5.117467 -5.105458 0.167156 3 1 0 -4.619083 -3.163625 -0.524400 4 1 0 -4.821631 -6.029392 0.644316 5 1 0 -6.160110 -5.085110 -0.114159 6 6 0 -2.863966 -4.088555 0.342373 7 6 0 -2.033873 -5.112955 0.143429 8 1 0 -2.522996 -3.159263 0.807656 9 1 0 -0.991136 -5.093620 0.424465 10 1 0 -2.334115 -6.042076 -0.320732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333428 0.000000 3 H 1.093769 2.120696 0.000000 4 H 2.129952 1.081136 3.101539 0.000000 5 H 2.127061 1.080119 2.497032 1.805126 0.000000 6 C 1.470788 2.478520 2.165001 2.773170 3.473631 7 C 2.478520 3.083694 3.305933 2.976968 4.134363 8 H 2.165001 3.305933 2.483541 3.680766 4.217491 9 H 3.473631 4.134363 4.217491 3.949265 5.196968 10 H 2.773170 2.976967 3.680766 2.668185 3.949265 6 7 8 9 10 6 C 0.000000 7 C 1.333428 0.000000 8 H 1.093769 2.120696 0.000000 9 H 2.127061 1.080119 2.497032 0.000000 10 H 2.129952 1.081136 3.101539 1.805126 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719446 0.543195 -0.152320 2 6 0 -1.538452 -0.477808 0.102259 3 1 0 -1.085291 1.470008 -0.603438 4 1 0 -1.213331 -1.404361 0.554644 5 1 0 -2.595836 -0.457966 -0.117293 6 6 0 0.719447 0.543195 0.152320 7 6 0 1.538452 -0.477808 -0.102259 8 1 0 1.085291 1.470008 0.603438 9 1 0 2.595836 -0.457966 0.117293 10 1 0 1.213331 -1.404361 -0.554644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155370 5.5942001 4.6171380 ********************************************************************** 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 -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43498 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28403 0.30965 0.00227 2 1PX 0.05420 -0.22631 -0.23245 -0.14595 0.29115 3 1PY -0.08923 -0.10312 -0.23130 0.13394 -0.30507 4 1PZ 0.03972 0.01370 0.01214 -0.12960 0.11795 5 2 C 1S 0.36781 0.47758 0.37313 -0.22775 -0.04130 6 1PX 0.11686 0.02858 -0.10604 0.12952 0.34814 7 1PY 0.10337 0.09705 -0.13104 0.29621 -0.14093 8 1PZ -0.02204 -0.02766 0.01883 -0.11768 0.09468 9 3 H 1S 0.18136 0.13799 -0.19872 0.27756 -0.26568 10 4 H 1S 0.14536 0.17416 0.22755 -0.26518 0.14756 11 5 H 1S 0.12216 0.21093 0.22887 -0.17463 -0.25329 12 6 C 1S 0.50840 -0.32405 -0.28403 -0.30965 0.00227 13 1PX -0.05420 -0.22631 0.23245 -0.14595 -0.29115 14 1PY -0.08923 0.10312 -0.23130 -0.13394 -0.30507 15 1PZ -0.03972 0.01370 -0.01214 -0.12960 -0.11795 16 7 C 1S 0.36781 -0.47758 0.37313 0.22775 -0.04130 17 1PX -0.11686 0.02858 0.10604 0.12952 -0.34814 18 1PY 0.10337 -0.09705 -0.13104 -0.29621 -0.14093 19 1PZ 0.02204 -0.02766 -0.01883 -0.11768 -0.09468 20 8 H 1S 0.18136 -0.13799 -0.19872 -0.27756 -0.26568 21 9 H 1S 0.12216 -0.21093 0.22887 0.17463 -0.25329 22 10 H 1S 0.14536 -0.17416 0.22755 0.26518 0.14756 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43498 -0.41331 1 1 C 1S 0.00865 0.05360 -0.08177 0.05076 0.02544 2 1PX -0.31055 -0.04407 -0.06037 0.40069 -0.08555 3 1PY -0.30628 -0.24131 -0.20665 -0.14847 0.32686 4 1PZ 0.00017 0.24786 0.25008 0.11121 0.38966 5 2 C 1S -0.01895 0.01251 0.01538 -0.00805 -0.04585 6 1PX 0.15646 0.44842 -0.19219 -0.31084 -0.14292 7 1PY 0.40266 0.07148 0.38441 0.11574 0.06717 8 1PZ -0.16572 0.15124 -0.08618 -0.12741 0.42739 9 3 H 1S -0.11287 -0.17838 -0.25736 -0.23391 0.14544 10 4 H 1S -0.27099 0.09245 -0.31055 -0.21707 0.04653 11 5 H 1S -0.09523 -0.32548 0.17140 0.27259 0.01836 12 6 C 1S 0.00865 -0.05360 0.08177 0.05076 -0.02544 13 1PX 0.31055 -0.04407 -0.06037 -0.40069 -0.08555 14 1PY -0.30628 0.24131 0.20665 -0.14847 -0.32686 15 1PZ -0.00017 0.24786 0.25008 -0.11121 0.38966 16 7 C 1S -0.01895 -0.01251 -0.01538 -0.00805 0.04585 17 1PX -0.15646 0.44842 -0.19219 0.31084 -0.14292 18 1PY 0.40266 -0.07148 -0.38441 0.11574 -0.06717 19 1PZ 0.16572 0.15124 -0.08618 0.12741 0.42739 20 8 H 1S -0.11287 0.17838 0.25736 -0.23391 -0.14544 21 9 H 1S -0.09523 0.32548 -0.17140 0.27259 -0.01836 22 10 H 1S -0.27099 -0.09245 0.31055 -0.21707 -0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.00548 -0.00903 -0.00689 0.27191 -0.03603 2 1PX -0.07227 0.08611 -0.09148 0.57612 -0.04526 3 1PY 0.11071 -0.16880 0.21626 -0.02105 -0.35056 4 1PZ 0.41745 -0.41342 0.49312 0.12141 0.20133 5 2 C 1S 0.02271 0.02400 0.03304 -0.00371 -0.08190 6 1PX -0.07058 -0.07672 0.10640 0.13601 -0.01764 7 1PY 0.23488 0.23130 -0.13217 -0.00093 -0.29743 8 1PZ 0.49367 0.48049 -0.40993 0.03070 0.09046 9 3 H 1S -0.06058 -0.04698 -0.06012 0.05918 0.39830 10 4 H 1S -0.00858 0.00157 0.00259 -0.09532 -0.25142 11 5 H 1S -0.01038 -0.00734 -0.01033 0.21662 0.08778 12 6 C 1S -0.00548 0.00903 -0.00689 -0.27191 -0.03603 13 1PX 0.07227 0.08611 0.09148 0.57612 0.04526 14 1PY 0.11071 0.16880 0.21626 0.02105 -0.35056 15 1PZ -0.41745 -0.41342 -0.49312 0.12141 -0.20133 16 7 C 1S 0.02271 -0.02400 0.03304 0.00371 -0.08190 17 1PX 0.07058 -0.07672 -0.10640 0.13601 0.01764 18 1PY 0.23488 -0.23130 -0.13217 0.00093 -0.29743 19 1PZ -0.49367 0.48049 0.40993 0.03070 -0.09046 20 8 H 1S -0.06058 0.04698 -0.06012 -0.05918 0.39830 21 9 H 1S -0.01038 0.00734 -0.01033 -0.21662 0.08778 22 10 H 1S -0.00858 -0.00157 0.00259 0.09532 -0.25142 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24515 0.39087 -0.26637 -0.04281 -0.23194 2 1PX -0.04807 -0.15178 0.17599 -0.22241 0.20505 3 1PY -0.29875 -0.22519 0.14657 0.12027 0.03917 4 1PZ 0.07872 0.03273 -0.04457 -0.08826 0.00865 5 2 C 1S 0.07947 -0.19043 0.09228 -0.17746 0.40730 6 1PX 0.07976 -0.22675 0.44252 0.37061 -0.11924 7 1PY -0.18252 -0.36087 0.12673 -0.07867 0.09196 8 1PZ 0.10783 0.11597 0.04473 0.10397 -0.05655 9 3 H 1S 0.43703 -0.15055 0.10872 -0.14943 0.18353 10 4 H 1S -0.30248 -0.13351 -0.13411 -0.08341 -0.15119 11 5 H 1S 0.04511 -0.02369 0.34986 0.45970 -0.39273 12 6 C 1S 0.24515 -0.39087 -0.26637 0.04281 -0.23194 13 1PX -0.04807 -0.15178 -0.17599 -0.22241 -0.20505 14 1PY 0.29875 0.22519 0.14657 -0.12027 0.03917 15 1PZ 0.07872 0.03273 0.04457 -0.08826 -0.00865 16 7 C 1S -0.07947 0.19043 0.09228 0.17746 0.40730 17 1PX 0.07976 -0.22675 -0.44252 0.37061 0.11924 18 1PY 0.18252 0.36087 0.12673 0.07867 0.09196 19 1PZ 0.10783 0.11597 -0.04473 0.10397 0.05655 20 8 H 1S -0.43703 0.15055 0.10872 0.14943 0.18353 21 9 H 1S -0.04511 0.02369 0.34986 -0.45970 -0.39274 22 10 H 1S 0.30248 0.13351 -0.13411 0.08341 -0.15119 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17909 -0.01338 2 1PX 0.11228 -0.02094 3 1PY -0.15712 -0.28335 4 1PZ 0.10941 0.08057 5 2 C 1S -0.20161 -0.37801 6 1PX -0.07835 -0.06676 7 1PY 0.30189 0.14906 8 1PZ -0.14618 -0.06874 9 3 H 1S 0.27954 0.20740 10 4 H 1S 0.42500 0.40845 11 5 H 1S 0.02460 0.16871 12 6 C 1S -0.17909 0.01338 13 1PX -0.11228 -0.02094 14 1PY -0.15712 0.28335 15 1PZ -0.10941 0.08057 16 7 C 1S -0.20161 0.37801 17 1PX 0.07835 -0.06676 18 1PY 0.30189 -0.14906 19 1PZ 0.14618 -0.06874 20 8 H 1S 0.27954 -0.20740 21 9 H 1S 0.02460 -0.16871 22 10 H 1S 0.42500 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01169 0.97876 3 1PY 0.05837 -0.02666 1.03797 4 1PZ -0.02513 0.00894 -0.03116 0.99013 5 2 C 1S 0.32542 -0.30041 -0.39590 0.09597 1.11920 6 1PX 0.32352 -0.11401 -0.40500 -0.05718 -0.03934 7 1PY 0.38961 -0.39582 -0.19100 0.39970 -0.05133 8 1PZ -0.09264 -0.05572 0.40231 0.79950 0.00990 9 3 H 1S 0.56274 -0.27282 0.68028 -0.32770 -0.00798 10 4 H 1S 0.00428 0.01144 0.01451 -0.00338 0.55356 11 5 H 1S -0.01424 -0.00119 0.00991 -0.00283 0.55679 12 6 C 1S 0.26147 0.46084 -0.02298 0.10663 -0.00453 13 1PX -0.46084 -0.63707 0.02241 -0.18310 0.01081 14 1PY -0.02298 -0.02241 0.09258 -0.01957 0.00785 15 1PZ -0.10663 -0.18310 0.01957 0.18104 0.00459 16 7 C 1S -0.00453 -0.01081 0.00785 -0.00459 -0.01060 17 1PX 0.01840 0.02878 0.00177 0.02117 0.01277 18 1PY 0.00050 -0.00663 -0.01071 -0.01216 0.01820 19 1PZ 0.01515 -0.00264 0.03009 -0.01012 -0.03164 20 8 H 1S -0.02063 -0.02969 0.01342 0.01623 0.03269 21 9 H 1S 0.05261 0.07809 -0.00600 0.01771 0.00386 22 10 H 1S -0.01915 -0.02848 0.00013 -0.00393 0.00229 6 7 8 9 10 6 1PX 1.09644 7 1PY -0.04586 1.06592 8 1PZ 0.02897 -0.02953 1.04957 9 3 H 1S -0.00465 -0.02166 0.01317 0.85877 10 4 H 1S 0.27007 -0.68626 0.34080 0.08890 0.84622 11 5 H 1S -0.79035 0.04340 -0.17574 -0.02233 -0.00047 12 6 C 1S -0.01840 0.00050 -0.01515 -0.02063 -0.01915 13 1PX 0.02878 0.00663 -0.00264 0.02969 0.02848 14 1PY -0.00177 -0.01071 -0.03009 0.01342 0.00013 15 1PZ 0.02117 0.01216 -0.01012 -0.01623 0.00393 16 7 C 1S -0.01277 0.01820 0.03164 0.03269 0.00229 17 1PX 0.00769 0.00471 0.00009 -0.04104 -0.00957 18 1PY -0.00471 0.04772 0.09508 0.00357 -0.00111 19 1PZ 0.00009 -0.09508 -0.13926 0.07036 0.00728 20 8 H 1S 0.04104 0.00357 -0.07036 -0.00239 0.00638 21 9 H 1S 0.00206 -0.00700 -0.01001 -0.01135 -0.00279 22 10 H 1S 0.00957 -0.00111 -0.00728 0.00638 0.01501 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.05261 1.10586 13 1PX -0.07809 0.01169 0.97876 14 1PY -0.00600 0.05837 0.02666 1.03797 15 1PZ -0.01771 0.02513 0.00894 0.03116 0.99013 16 7 C 1S 0.00386 0.32542 0.30041 -0.39590 -0.09597 17 1PX -0.00206 -0.32352 -0.11401 0.40500 -0.05718 18 1PY -0.00700 0.38961 0.39582 -0.19100 -0.39970 19 1PZ 0.01001 0.09264 -0.05572 -0.40231 0.79950 20 8 H 1S -0.01135 0.56274 0.27282 0.68028 0.32770 21 9 H 1S 0.00861 -0.01424 0.00119 0.00991 0.00283 22 10 H 1S -0.00279 0.00428 -0.01144 0.01451 0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.03934 1.09644 18 1PY -0.05133 0.04586 1.06592 19 1PZ -0.00990 0.02897 0.02953 1.04957 20 8 H 1S -0.00798 0.00465 -0.02166 -0.01317 0.85877 21 9 H 1S 0.55679 0.79035 0.04340 0.17574 -0.02233 22 10 H 1S 0.55356 -0.27007 -0.68626 -0.34080 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.00000 1.06592 8 1PZ 0.00000 0.00000 1.04957 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09644 18 1PY 0.00000 0.00000 1.06592 19 1PZ 0.00000 0.00000 0.00000 1.04957 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03797 4 1PZ 0.99013 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06592 8 1PZ 1.04957 9 3 H 1S 0.85877 10 4 H 1S 0.84622 11 5 H 1S 0.85116 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99013 16 7 C 1S 1.11920 17 1PX 1.09644 18 1PY 1.06592 19 1PZ 1.04957 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858771 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846220 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.331132 0.000000 0.000000 0.000000 8 H 0.000000 0.858771 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846220 Mulliken charges: 1 1 C -0.112716 2 C -0.331132 3 H 0.141229 4 H 0.153780 5 H 0.148838 6 C -0.112716 7 C -0.331132 8 H 0.141229 9 H 0.148838 10 H 0.153780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028514 2 C -0.028514 6 C 0.028514 7 C -0.028514 APT charges: 1 1 C -0.085370 2 C -0.427453 3 H 0.149127 4 H 0.168158 5 H 0.195530 6 C -0.085370 7 C -0.427453 8 H 0.149127 9 H 0.195530 10 H 0.168158 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063757 2 C -0.063765 6 C 0.063757 7 C -0.063765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061028091376D+01 E-N=-1.143410251931D+02 KE=-1.311229601471D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034302 -1.013613 2 O -0.942012 -0.919940 3 O -0.802814 -0.789236 4 O -0.683124 -0.673581 5 O -0.614219 -0.577705 6 O -0.544813 -0.475380 7 O -0.536724 -0.498308 8 O -0.471855 -0.460869 9 O -0.434983 -0.423347 10 O -0.413314 -0.383736 11 O -0.359007 -0.340434 12 V 0.019444 -0.241447 13 V 0.063587 -0.213476 14 V 0.159979 -0.164502 15 V 0.195748 -0.190146 16 V 0.210837 -0.215668 17 V 0.214464 -0.145243 18 V 0.217530 -0.160809 19 V 0.232869 -0.178395 20 V 0.233340 -0.205529 21 V 0.235900 -0.192319 22 V 0.242623 -0.195014 Total kinetic energy from orbitals=-1.311229601471D+01 Exact polarizability: 50.205 0.000 36.602 -3.205 0.000 11.229 Approx polarizability: 30.369 0.000 29.167 -1.595 0.000 7.190 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -2.0082 -0.3864 -0.1355 0.5576 1.5512 3.0184 Low frequencies --- 77.8932 281.9648 431.3187 Diagonal vibrational polarizability: 1.8278486 2.9972875 5.6195369 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 -- 77.8932 281.9648 431.3187 Red. masses -- 1.6804 2.2348 1.3834 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7316 7.4246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 2 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 3 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 4 1 0.17 -0.18 -0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 5 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 6 6 0.02 0.06 -0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 8 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 9 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 10 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.7121 675.2008 915.3950 Red. masses -- 1.7108 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8412 0.5701 5.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 3 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 4 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 5 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3394 972.9651 1038.6863 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9798 4.7934 38.7330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 3 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 4 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 5 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 8 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 9 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1671 1046.8618 1136.8657 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2271 IR Inten -- 18.1076 134.8146 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 2 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 3 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 4 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 5 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 6 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 7 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 10 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3595 1285.9519 1328.6397 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3133 0.2117 10.9227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 3 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 4 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 5 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 6 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 7 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 8 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 9 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 16 17 18 A A A Frequencies -- 1350.5131 1778.4188 1789.4672 Red. masses -- 1.2725 8.4043 9.0934 Frc consts -- 1.3675 15.6610 17.1563 IR Inten -- 24.4758 2.3370 0.9391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 2 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 3 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 4 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 5 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 6 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 7 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 8 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 9 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5645 2723.6015 2746.5532 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3589 0.0496 73.6628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 2 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 3 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 4 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 5 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 7 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 8 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 9 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 10 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6168 2784.5653 2790.5997 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3437 140.9254 74.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 3 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 4 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 5 1 -0.24 -0.01 -0.05 0.49 -0.01 0.10 -0.49 0.01 -0.10 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 8 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 0.24 -0.01 0.05 0.49 0.01 0.10 0.49 0.01 0.10 10 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88083 322.60934 390.87877 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03258 0.26848 0.22159 Rotational constants (GHZ): 21.51554 5.59420 4.61714 Zero-point vibrational energy 206183.7 (Joules/Mol) 49.27908 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.07 405.68 620.57 865.73 971.46 (Kelvin) 1317.05 1345.74 1399.88 1494.44 1503.76 1506.20 1635.69 1811.94 1850.20 1911.61 1943.08 2558.74 2574.64 3915.72 3918.65 3951.67 3960.40 4006.36 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.864 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249875D-23 -23.602277 -54.346251 Total V=0 0.330750D+13 12.519500 28.827213 Vib (Bot) 0.434584D-35 -35.361926 -81.423845 Vib (Bot) 1 0.264477D+01 0.422389 0.972586 Vib (Bot) 2 0.681156D+00 -0.166754 -0.383964 Vib (Bot) 3 0.403552D+00 -0.394101 -0.907451 Vib (Bot) 4 0.247721D+00 -0.606037 -1.395452 Vib (V=0) 0.575242D+01 0.759850 1.749620 Vib (V=0) 1 0.319162D+01 0.504012 1.160529 Vib (V=0) 2 0.134497D+01 0.128712 0.296371 Vib (V=0) 3 0.114254D+01 0.057870 0.133251 Vib (V=0) 4 0.105800D+01 0.024486 0.056382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566037 10.513689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001862 0.000000002 -0.000001110 2 6 0.000000681 -0.000000845 -0.000000786 3 1 0.000000142 0.000000386 0.000000491 4 1 0.000000993 0.000000259 0.000000453 5 1 -0.000000099 0.000000185 0.000000335 6 6 -0.000001861 0.000000027 0.000001108 7 6 -0.000000686 -0.000000831 0.000000799 8 1 -0.000000140 0.000000380 -0.000000496 9 1 0.000000099 0.000000179 -0.000000336 10 1 -0.000000991 0.000000258 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000745 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|CSW14|26-Jan-2017|0| |# opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-4.2825198346,-4.0879076521,- 0.0461135244|C,-5.1174668917,-5.105457914,0.1671558152|H,-4.6190831137 ,-3.1636248403,-0.5244000205|H,-4.8216306198,-6.0293920223,0.644316218 2|H,-6.160109908,-5.0851099738,-0.1141589636|C,-2.8639656732,-4.088554 8162,0.3423731795|C,-2.0338732359,-5.1129554232,0.1434287711|H,-2.5229 956235,-3.159263345,0.8076562271|H,-0.9911358644,-5.0936202696,0.42446 51172|H,-2.3341150552,-6.0420760735,-0.3207318199||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0464522|RMSD=2.167e-009|RMSF=7.446e-007|ZeroPoint =0.0785312|Thermal=0.0834481|Dipole=0.0001335,0.0561722,-0.0003941|Dip oleDeriv=0.0615339,0.0166899,0.0166701,-0.0063683,-0.1905051,0.0145025 ,0.0212054,-0.013333,-0.1271382,-0.5080816,0.0110504,-0.0107447,-0.055 6343,-0.3630161,-0.0049299,0.009733,0.0100772,-0.4112603,0.0677118,-0. 0557185,-0.0058153,-0.0195468,0.2108821,-0.0269307,-0.0106873,-0.06023 1,0.1687857,0.084843,-0.0392476,0.0063954,0.065732,0.2179705,-0.020605 3,-0.0566687,-0.0293389,0.2016596,0.293794,0.0352825,-0.006325,-0.0303 082,0.1243067,0.0201443,0.0366057,0.034132,0.1684881,0.0614804,-0.0176 53,0.016844,0.0054675,-0.1904568,-0.0136934,0.0211877,0.014121,-0.1271 33,-0.5078663,-0.0105113,-0.0105715,0.0564536,-0.363313,0.0043063,0.00 8897,-0.0107958,-0.4111787,0.0680724,0.0563142,-0.0064745,0.0200788,0. 2117366,0.0263547,-0.0106802,0.0596766,0.1675706,0.2937675,-0.036176,- 0.0059179,0.0300102,0.1235795,-0.0194848,0.0360214,-0.0336744,0.169241 9,0.0847184,0.0399693,0.0059371,-0.0658844,0.2187942,0.0203364,-0.0556 058,0.0293663,0.2009605|Polar=50.4460264,-0.0392377,36.6009092,-0.9015 474,-0.1775387,10.9892476|HyperPolar=0.0024283,0.3404983,-0.0509488,3. 7742773,-0.0221473,-4.1551509,-0.0052325,0.0585538,0.1058694,-0.002228 6|PG=C01 [X(C4H6)]|NImag=0||0.67348321,0.23061685,0.65698666,0.0409884 1,-0.14335010,0.21479515,-0.27594060,-0.26312287,0.05617099,0.58457437 ,-0.25305316,-0.38804839,0.07488873,0.24076767,0.63506643,0.05354172,0 .07272491,-0.07384760,0.01541265,-0.15415749,0.19915583,-0.05043917,0. 05020545,-0.02440720,0.00508277,-0.01731226,0.00689181,0.07175167,0.04 701809,-0.16520738,0.06348317,-0.00380241,-0.03672566,0.01726231,-0.05 206796,0.20517633,-0.02413266,0.06285724,-0.07647041,0.00155901,0.0145 7857,0.00095753,0.03586792,-0.09020745,0.07069197,0.00583065,-0.018368 70,0.00754833,-0.05110056,0.04759066,-0.02297447,-0.00070038,-0.002143 95,-0.00166053,0.05754602,-0.00477729,-0.03546502,0.01696915,0.0456127 4,-0.17361247,0.06843377,-0.00213038,-0.00056475,0.00363245,-0.0444848 0,0.21270250,0.00081262,0.01370394,0.00120329,-0.02177816,0.06939979,- 0.07876110,-0.00175205,0.00347542,0.00725194,0.02833370,-0.09377388,0. 07073122,-0.03390157,-0.01324211,-0.00440978,-0.21233026,0.00489142,-0 .04677650,0.00017883,-0.00036968,0.00119092,-0.01059388,0.00589704,-0. 00752787,0.25716123,-0.02811615,-0.00351373,-0.00340045,0.00783236,-0. 03596620,-0.00045572,-0.00044422,-0.00060552,-0.00143651,0.01765002,-0 .00181816,0.00906113,0.00523667,0.04196275,0.00148966,-0.00067582,0.00 613143,-0.04791778,-0.00095893,-0.05367465,0.00128610,-0.00133901,-0.0 0271717,-0.01257702,0.00601153,0.00257454,0.05922453,-0.00700249,0.040 80807,-0.24964451,0.00702313,-0.05584902,-0.04581205,-0.02523371,-0.00 570748,-0.02283550,0.01229804,-0.01109624,-0.00023489,-0.00027362,0.00 167437,-0.00061054,-0.00193487,-0.00158077,0.67129265,-0.00690928,-0.0 6107087,-0.00345244,-0.02643505,0.00105023,-0.00314330,0.02222349,-0.0 0312099,0.01005139,-0.00042230,-0.00105237,-0.00188417,-0.00222114,-0. 00025545,0.00393132,-0.23007297,0.66310921,-0.05573497,0.00341150,-0.0 8289584,-0.00197855,-0.00373166,0.00654293,-0.01737255,0.00710981,0.00 020209,0.00116893,-0.00164090,-0.00333400,-0.00173808,0.00369899,0.007 47485,0.04488661,0.13687084,0.21086316,-0.04556559,0.02662669,-0.00233 285,-0.00276869,0.00183194,0.00029644,-0.00213308,-0.00093057,-0.00120 683,-0.00029731,0.00032719,0.00038597,0.00071830,-0.00038351,-0.000954 89,-0.27348530,0.26333306,0.05213155,0.58228710,0.02537313,0.00090157, 0.00381933,-0.00182286,-0.00177559,-0.00036401,-0.00057590,0.00042232, 0.00036001,0.00026307,-0.00042140,0.00028396,-0.00020599,0.00002714,-0 .00023470,0.25322752,-0.39251605,-0.07069211,-0.24026156,0.64159185,-0 .00604731,0.00324867,0.00644512,0.00032388,0.00039289,0.00038808,-0.00 059194,0.00030181,-0.00021237,-0.00020470,0.00021301,-0.00012185,0.000 12092,-0.00022269,-0.00043676,0.04965413,-0.06851615,-0.07183523,0.019 50541,0.14788254,0.19491768,-0.02300014,-0.02237133,-0.01709319,-0.002 12592,0.00057962,-0.00060150,-0.00057547,-0.00018051,-0.00042999,0.000 12046,-0.00003569,-0.00045366,-0.00045053,0.00012276,0.00096315,-0.050 90566,-0.05109270,-0.02399515,0.00518250,0.01720637,0.00656876,0.07225 223,-0.01235889,-0.00319551,-0.00697904,0.00092562,0.00040582,-0.00030 769,0.00018023,0.00063939,0.00008523,-0.00006176,-0.00012093,-0.000056 38,-0.00011720,0.00010668,0.00005234,-0.04790177,-0.16649422,-0.062101 65,0.00362311,-0.03726492,-0.01675869,0.05320703,0.20717791,-0.0109708 1,-0.00995010,0.00044125,-0.00122157,-0.00036296,-0.00020303,-0.000432 94,-0.00009040,0.00012447,0.00008328,0.00004659,0.00019060,-0.00017252 ,-0.00012250,-0.00001746,-0.02376238,-0.06147692,-0.07471708,0.0014388 5,-0.01405008,0.00139706,0.03555338,0.08811903,0.06818983,-0.00059089, 0.00219776,-0.00178639,0.00072106,0.00020439,0.00011908,-0.00045051,0. 00011743,-0.00017359,0.00005608,-0.00024323,0.00007465,-0.00022841,0.0 0011469,0.00001589,-0.03370434,0.01332273,-0.00457960,-0.21238993,-0.0 0470832,-0.04670704,0.00018277,0.00038274,0.00119239,0.25711052,0.0019 1371,-0.00038052,-0.00358052,0.00036680,0.00003073,0.00021554,-0.00010 658,0.00010760,0.00012157,0.00007739,-0.00011762,-0.00014085,-0.000112 53,0.00017975,0.00025737,0.02827799,-0.00365176,0.00355770,-0.00766496 ,-0.03588702,0.00042881,0.00045861,-0.00057102,0.00140070,-0.00542750, 0.04220574,-0.00162618,-0.00381361,0.00758026,-0.00095904,0.00023268,- 0.00044311,0.00096450,-0.00005868,-0.00001839,0.00005057,0.00004690,0. 00027768,0.00001624,-0.00026584,-0.00041893,0.00109755,0.00080556,0.00 607223,-0.04780455,0.00093734,-0.05369416,0.00128605,0.00130276,-0.002 75561,0.05933191,0.00670136,0.04061578,-0.00023150,0.00043492,0.001170 62,-0.00030012,-0.00026652,-0.00020199,0.00012091,0.00006177,0.0000822 0,-0.00062619,0.00010794,0.00023019,0.00005687,-0.00007750,0.00005144, 0.00594004,0.01827436,0.00721173,-0.05154798,-0.04849552,-0.02262234,- 0.00068017,0.00212064,-0.00170744,-0.01070631,-0.01778318,-0.01235673, 0.05797446,0.00029336,-0.00100685,0.00160266,-0.00032234,-0.00042551,- 0.00020776,0.00002818,-0.00012117,-0.00004261,-0.00009949,0.00047045,- 0.00006918,0.00024343,-0.00011701,-0.00004161,0.00458989,-0.03599775,- 0.01648302,-0.04650104,-0.17507852,-0.06697074,0.00210579,-0.00068302, -0.00351325,-0.00596062,-0.00191565,-0.00588846,0.04562295,0.21487528, 0.00167926,0.00184352,-0.00338291,0.00038919,-0.00028153,-0.00011493,- 0.00045383,0.00006291,0.00019039,0.00023195,0.00006131,-0.00001229,0.0 0007192,0.00014603,0.00027629,0.00068297,-0.01318628,0.00162664,-0.021 45850,-0.06794237,-0.07684761,-0.00179801,-0.00335578,0.00735000,-0.00 748753,-0.00896163,0.00278446,0.02814235,0.09161404,0.06813000||-0.000 00186,0.,0.00000111,-0.00000068,0.00000084,0.00000079,-0.00000014,-0.0 0000039,-0.00000049,-0.00000099,-0.00000026,-0.00000045,0.00000010,-0. 00000018,-0.00000034,0.00000186,-0.00000003,-0.00000111,0.00000069,0.0 0000083,-0.00000080,0.00000014,-0.00000038,0.00000050,-0.00000010,-0.0 0000018,0.00000034,0.00000099,-0.00000026,0.00000046|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 26 16:18:37 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: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2825198346,-4.0879076521,-0.0461135244 C,0,-5.1174668917,-5.105457914,0.1671558152 H,0,-4.6190831137,-3.1636248403,-0.5244000205 H,0,-4.8216306198,-6.0293920223,0.6443162182 H,0,-6.160109908,-5.0851099738,-0.1141589636 C,0,-2.8639656732,-4.0885548162,0.3423731795 C,0,-2.0338732359,-5.1129554232,0.1434287711 H,0,-2.5229956235,-3.159263345,0.8076562271 H,0,-0.9911358644,-5.0936202696,0.4244651172 H,0,-2.3341150552,-6.0420760735,-0.3207318199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4747 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 124.149 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.3717 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.463 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.2579 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.2778 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 124.149 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.3717 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4747 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2579 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.463 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2778 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -179.4534 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.0993 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -0.278 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 179.2746 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 44.5954 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1767 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1767 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 43.0512 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) 179.2746 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) -0.278 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0993 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4534 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 -4.282520 -4.087908 -0.046114 2 6 0 -5.117467 -5.105458 0.167156 3 1 0 -4.619083 -3.163625 -0.524400 4 1 0 -4.821631 -6.029392 0.644316 5 1 0 -6.160110 -5.085110 -0.114159 6 6 0 -2.863966 -4.088555 0.342373 7 6 0 -2.033873 -5.112955 0.143429 8 1 0 -2.522996 -3.159263 0.807656 9 1 0 -0.991136 -5.093620 0.424465 10 1 0 -2.334115 -6.042076 -0.320732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333428 0.000000 3 H 1.093769 2.120696 0.000000 4 H 2.129952 1.081136 3.101539 0.000000 5 H 2.127061 1.080119 2.497032 1.805126 0.000000 6 C 1.470788 2.478520 2.165001 2.773170 3.473631 7 C 2.478520 3.083694 3.305933 2.976968 4.134363 8 H 2.165001 3.305933 2.483541 3.680766 4.217491 9 H 3.473631 4.134363 4.217491 3.949265 5.196968 10 H 2.773170 2.976967 3.680766 2.668185 3.949265 6 7 8 9 10 6 C 0.000000 7 C 1.333428 0.000000 8 H 1.093769 2.120696 0.000000 9 H 2.127061 1.080119 2.497032 0.000000 10 H 2.129952 1.081136 3.101539 1.805126 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719446 0.543195 -0.152320 2 6 0 -1.538452 -0.477808 0.102259 3 1 0 -1.085291 1.470008 -0.603438 4 1 0 -1.213331 -1.404361 0.554644 5 1 0 -2.595836 -0.457966 -0.117293 6 6 0 0.719447 0.543195 0.152320 7 6 0 1.538452 -0.477808 -0.102259 8 1 0 1.085291 1.470008 0.603438 9 1 0 2.595836 -0.457966 0.117293 10 1 0 1.213331 -1.404361 -0.554644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5155370 5.5942001 4.6171380 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359556846940 1.026489873488 -0.287842533612 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 C2 Shell 2 SP 6 bf 5 - 8 -2.907253394263 -0.902927008376 0.193242217879 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 H3 Shell 3 S 6 bf 9 - 9 -2.050902454522 2.777911793177 -1.140332998489 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 H4 Shell 4 S 6 bf 10 - 10 -2.292864165369 -2.653858033136 1.048125142984 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 -4.905418439862 -0.865430888791 -0.221651178101 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 1.359556858647 1.026489872083 0.287842550115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.907253384674 -0.902927021860 -0.193242224084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.050902491246 2.777911805938 1.140332961920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905418446549 -0.865430904231 0.221651089583 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 2.292864109249 -2.653858064968 -1.048125079687 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6102809138 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\exercise 1\Other Mark\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522445681E-01 A.U. after 2 cycles NFock= 1 Conv=0.28D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43498 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80281 -0.68312 -0.61422 1 1 C 1S 0.50840 0.32405 -0.28403 0.30965 0.00227 2 1PX 0.05420 -0.22631 -0.23245 -0.14595 0.29115 3 1PY -0.08923 -0.10312 -0.23130 0.13394 -0.30507 4 1PZ 0.03972 0.01370 0.01214 -0.12960 0.11795 5 2 C 1S 0.36781 0.47758 0.37313 -0.22775 -0.04130 6 1PX 0.11686 0.02858 -0.10604 0.12952 0.34814 7 1PY 0.10337 0.09705 -0.13104 0.29621 -0.14093 8 1PZ -0.02204 -0.02766 0.01883 -0.11768 0.09468 9 3 H 1S 0.18136 0.13799 -0.19872 0.27756 -0.26568 10 4 H 1S 0.14536 0.17416 0.22755 -0.26518 0.14756 11 5 H 1S 0.12216 0.21093 0.22887 -0.17463 -0.25329 12 6 C 1S 0.50840 -0.32405 -0.28403 -0.30965 0.00227 13 1PX -0.05420 -0.22631 0.23245 -0.14595 -0.29115 14 1PY -0.08923 0.10312 -0.23130 -0.13394 -0.30507 15 1PZ -0.03972 0.01370 -0.01214 -0.12960 -0.11795 16 7 C 1S 0.36781 -0.47758 0.37313 0.22775 -0.04130 17 1PX -0.11686 0.02858 0.10604 0.12952 -0.34814 18 1PY 0.10337 -0.09705 -0.13104 -0.29621 -0.14093 19 1PZ 0.02204 -0.02766 -0.01883 -0.11768 -0.09468 20 8 H 1S 0.18136 -0.13799 -0.19872 -0.27756 -0.26568 21 9 H 1S 0.12216 -0.21093 0.22887 0.17463 -0.25329 22 10 H 1S 0.14536 -0.17416 0.22755 0.26518 0.14756 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43498 -0.41331 1 1 C 1S 0.00865 0.05360 -0.08177 0.05076 0.02544 2 1PX -0.31055 -0.04407 -0.06037 0.40069 -0.08555 3 1PY -0.30628 -0.24131 -0.20665 -0.14847 0.32686 4 1PZ 0.00017 0.24786 0.25008 0.11121 0.38966 5 2 C 1S -0.01895 0.01251 0.01538 -0.00805 -0.04585 6 1PX 0.15646 0.44842 -0.19219 -0.31084 -0.14292 7 1PY 0.40266 0.07148 0.38441 0.11574 0.06717 8 1PZ -0.16572 0.15124 -0.08618 -0.12741 0.42739 9 3 H 1S -0.11287 -0.17838 -0.25736 -0.23391 0.14544 10 4 H 1S -0.27099 0.09245 -0.31055 -0.21707 0.04653 11 5 H 1S -0.09523 -0.32548 0.17140 0.27259 0.01836 12 6 C 1S 0.00865 -0.05360 0.08177 0.05076 -0.02544 13 1PX 0.31055 -0.04407 -0.06037 -0.40069 -0.08555 14 1PY -0.30628 0.24131 0.20665 -0.14847 -0.32686 15 1PZ -0.00017 0.24786 0.25008 -0.11121 0.38966 16 7 C 1S -0.01895 -0.01251 -0.01538 -0.00805 0.04585 17 1PX -0.15646 0.44842 -0.19219 0.31084 -0.14292 18 1PY 0.40266 -0.07148 -0.38441 0.11574 -0.06717 19 1PZ 0.16572 0.15124 -0.08618 0.12741 0.42739 20 8 H 1S -0.11287 0.17838 0.25736 -0.23391 -0.14544 21 9 H 1S -0.09523 0.32548 -0.17140 0.27259 -0.01836 22 10 H 1S -0.27099 -0.09245 0.31055 -0.21707 -0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.00548 -0.00903 -0.00689 0.27191 -0.03603 2 1PX -0.07227 0.08611 -0.09148 0.57612 -0.04526 3 1PY 0.11071 -0.16880 0.21626 -0.02105 -0.35056 4 1PZ 0.41745 -0.41342 0.49312 0.12141 0.20133 5 2 C 1S 0.02271 0.02400 0.03304 -0.00371 -0.08190 6 1PX -0.07058 -0.07672 0.10640 0.13601 -0.01764 7 1PY 0.23488 0.23130 -0.13217 -0.00093 -0.29743 8 1PZ 0.49367 0.48049 -0.40993 0.03070 0.09046 9 3 H 1S -0.06058 -0.04698 -0.06012 0.05918 0.39830 10 4 H 1S -0.00858 0.00157 0.00259 -0.09532 -0.25142 11 5 H 1S -0.01038 -0.00734 -0.01033 0.21662 0.08778 12 6 C 1S -0.00548 0.00903 -0.00689 -0.27191 -0.03603 13 1PX 0.07227 0.08611 0.09148 0.57612 0.04526 14 1PY 0.11071 0.16880 0.21626 0.02105 -0.35056 15 1PZ -0.41745 -0.41342 -0.49312 0.12141 -0.20133 16 7 C 1S 0.02271 -0.02400 0.03304 0.00371 -0.08190 17 1PX 0.07058 -0.07672 -0.10640 0.13601 0.01764 18 1PY 0.23488 -0.23130 -0.13217 0.00093 -0.29743 19 1PZ -0.49367 0.48049 0.40993 0.03070 -0.09046 20 8 H 1S -0.06058 0.04698 -0.06012 -0.05918 0.39830 21 9 H 1S -0.01038 0.00734 -0.01033 -0.21662 0.08778 22 10 H 1S -0.00858 -0.00157 0.00259 0.09532 -0.25142 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24515 0.39087 -0.26637 -0.04281 -0.23194 2 1PX -0.04807 -0.15178 0.17599 -0.22241 0.20505 3 1PY -0.29875 -0.22519 0.14657 0.12027 0.03917 4 1PZ 0.07872 0.03273 -0.04457 -0.08826 0.00865 5 2 C 1S 0.07947 -0.19043 0.09228 -0.17746 0.40730 6 1PX 0.07976 -0.22675 0.44252 0.37061 -0.11924 7 1PY -0.18252 -0.36087 0.12673 -0.07867 0.09196 8 1PZ 0.10783 0.11597 0.04473 0.10397 -0.05655 9 3 H 1S 0.43703 -0.15055 0.10872 -0.14943 0.18353 10 4 H 1S -0.30248 -0.13351 -0.13411 -0.08341 -0.15119 11 5 H 1S 0.04511 -0.02369 0.34986 0.45970 -0.39273 12 6 C 1S 0.24515 -0.39087 -0.26637 0.04281 -0.23194 13 1PX -0.04807 -0.15178 -0.17599 -0.22241 -0.20505 14 1PY 0.29875 0.22519 0.14657 -0.12027 0.03917 15 1PZ 0.07872 0.03273 0.04457 -0.08826 -0.00865 16 7 C 1S -0.07947 0.19043 0.09228 0.17746 0.40730 17 1PX 0.07976 -0.22675 -0.44252 0.37061 0.11924 18 1PY 0.18252 0.36087 0.12673 0.07867 0.09196 19 1PZ 0.10783 0.11597 -0.04473 0.10397 0.05655 20 8 H 1S -0.43703 0.15055 0.10872 0.14943 0.18353 21 9 H 1S -0.04511 0.02369 0.34986 -0.45970 -0.39273 22 10 H 1S 0.30248 0.13351 -0.13411 0.08341 -0.15119 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17909 -0.01338 2 1PX 0.11228 -0.02094 3 1PY -0.15712 -0.28335 4 1PZ 0.10941 0.08057 5 2 C 1S -0.20161 -0.37801 6 1PX -0.07835 -0.06676 7 1PY 0.30189 0.14906 8 1PZ -0.14618 -0.06874 9 3 H 1S 0.27954 0.20740 10 4 H 1S 0.42500 0.40845 11 5 H 1S 0.02460 0.16871 12 6 C 1S -0.17909 0.01338 13 1PX -0.11228 -0.02094 14 1PY -0.15712 0.28335 15 1PZ -0.10941 0.08057 16 7 C 1S -0.20161 0.37801 17 1PX 0.07835 -0.06676 18 1PY 0.30189 -0.14906 19 1PZ 0.14618 -0.06874 20 8 H 1S 0.27954 -0.20740 21 9 H 1S 0.02460 -0.16871 22 10 H 1S 0.42500 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01169 0.97876 3 1PY 0.05837 -0.02666 1.03797 4 1PZ -0.02513 0.00894 -0.03116 0.99013 5 2 C 1S 0.32542 -0.30041 -0.39590 0.09597 1.11920 6 1PX 0.32352 -0.11401 -0.40500 -0.05718 -0.03934 7 1PY 0.38961 -0.39582 -0.19100 0.39970 -0.05133 8 1PZ -0.09264 -0.05572 0.40231 0.79950 0.00990 9 3 H 1S 0.56274 -0.27282 0.68028 -0.32770 -0.00798 10 4 H 1S 0.00428 0.01144 0.01451 -0.00338 0.55356 11 5 H 1S -0.01424 -0.00119 0.00991 -0.00283 0.55679 12 6 C 1S 0.26147 0.46084 -0.02298 0.10663 -0.00453 13 1PX -0.46084 -0.63707 0.02241 -0.18310 0.01081 14 1PY -0.02298 -0.02241 0.09258 -0.01957 0.00785 15 1PZ -0.10663 -0.18310 0.01957 0.18104 0.00459 16 7 C 1S -0.00453 -0.01081 0.00785 -0.00459 -0.01060 17 1PX 0.01840 0.02878 0.00177 0.02117 0.01277 18 1PY 0.00050 -0.00663 -0.01071 -0.01216 0.01820 19 1PZ 0.01515 -0.00264 0.03009 -0.01012 -0.03164 20 8 H 1S -0.02063 -0.02969 0.01342 0.01623 0.03269 21 9 H 1S 0.05261 0.07809 -0.00600 0.01771 0.00386 22 10 H 1S -0.01915 -0.02848 0.00013 -0.00393 0.00229 6 7 8 9 10 6 1PX 1.09644 7 1PY -0.04586 1.06592 8 1PZ 0.02897 -0.02953 1.04957 9 3 H 1S -0.00465 -0.02166 0.01317 0.85877 10 4 H 1S 0.27007 -0.68626 0.34080 0.08890 0.84622 11 5 H 1S -0.79035 0.04340 -0.17574 -0.02233 -0.00047 12 6 C 1S -0.01840 0.00050 -0.01515 -0.02063 -0.01915 13 1PX 0.02878 0.00663 -0.00264 0.02969 0.02848 14 1PY -0.00177 -0.01071 -0.03009 0.01342 0.00013 15 1PZ 0.02117 0.01216 -0.01012 -0.01623 0.00393 16 7 C 1S -0.01277 0.01820 0.03164 0.03269 0.00229 17 1PX 0.00769 0.00471 0.00009 -0.04104 -0.00957 18 1PY -0.00471 0.04772 0.09508 0.00357 -0.00111 19 1PZ 0.00009 -0.09508 -0.13926 0.07036 0.00728 20 8 H 1S 0.04104 0.00357 -0.07036 -0.00239 0.00638 21 9 H 1S 0.00206 -0.00700 -0.01001 -0.01135 -0.00279 22 10 H 1S 0.00957 -0.00111 -0.00728 0.00638 0.01501 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.05261 1.10586 13 1PX -0.07809 0.01169 0.97876 14 1PY -0.00600 0.05837 0.02666 1.03797 15 1PZ -0.01771 0.02513 0.00894 0.03116 0.99013 16 7 C 1S 0.00386 0.32542 0.30041 -0.39590 -0.09597 17 1PX -0.00206 -0.32352 -0.11401 0.40500 -0.05718 18 1PY -0.00700 0.38961 0.39582 -0.19100 -0.39970 19 1PZ 0.01001 0.09264 -0.05572 -0.40231 0.79950 20 8 H 1S -0.01135 0.56274 0.27282 0.68028 0.32770 21 9 H 1S 0.00861 -0.01424 0.00119 0.00991 0.00283 22 10 H 1S -0.00279 0.00428 -0.01144 0.01451 0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.03934 1.09644 18 1PY -0.05133 0.04586 1.06592 19 1PZ -0.00990 0.02897 0.02953 1.04957 20 8 H 1S -0.00798 0.00465 -0.02166 -0.01317 0.85877 21 9 H 1S 0.55679 0.79035 0.04340 0.17574 -0.02233 22 10 H 1S 0.55356 -0.27007 -0.68626 -0.34080 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09644 7 1PY 0.00000 1.06592 8 1PZ 0.00000 0.00000 1.04957 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85116 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX 0.00000 1.09644 18 1PY 0.00000 0.00000 1.06592 19 1PZ 0.00000 0.00000 0.00000 1.04957 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03797 4 1PZ 0.99013 5 2 C 1S 1.11920 6 1PX 1.09644 7 1PY 1.06592 8 1PZ 1.04957 9 3 H 1S 0.85877 10 4 H 1S 0.84622 11 5 H 1S 0.85116 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99013 16 7 C 1S 1.11920 17 1PX 1.09644 18 1PY 1.06592 19 1PZ 1.04957 20 8 H 1S 0.85877 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858771 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846220 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.331132 0.000000 0.000000 0.000000 8 H 0.000000 0.858771 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846220 Mulliken charges: 1 1 C -0.112716 2 C -0.331132 3 H 0.141229 4 H 0.153780 5 H 0.148838 6 C -0.112716 7 C -0.331132 8 H 0.141229 9 H 0.148838 10 H 0.153780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028514 2 C -0.028514 6 C 0.028514 7 C -0.028514 APT charges: 1 1 C -0.085370 2 C -0.427453 3 H 0.149127 4 H 0.168158 5 H 0.195530 6 C -0.085370 7 C -0.427453 8 H 0.149127 9 H 0.195530 10 H 0.168158 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063757 2 C -0.063765 6 C 0.063757 7 C -0.063765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061028091376D+01 E-N=-1.143410251946D+02 KE=-1.311229601474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034302 -1.013613 2 O -0.942012 -0.919940 3 O -0.802814 -0.789236 4 O -0.683124 -0.673581 5 O -0.614219 -0.577705 6 O -0.544813 -0.475380 7 O -0.536724 -0.498308 8 O -0.471855 -0.460869 9 O -0.434983 -0.423347 10 O -0.413314 -0.383736 11 O -0.359007 -0.340434 12 V 0.019444 -0.241447 13 V 0.063587 -0.213476 14 V 0.159979 -0.164502 15 V 0.195748 -0.190146 16 V 0.210837 -0.215668 17 V 0.214464 -0.145243 18 V 0.217530 -0.160809 19 V 0.232869 -0.178395 20 V 0.233340 -0.205529 21 V 0.235900 -0.192319 22 V 0.242623 -0.195014 Total kinetic energy from orbitals=-1.311229601474D+01 Exact polarizability: 50.205 0.000 36.602 -3.205 0.000 11.229 Approx polarizability: 30.369 0.000 29.167 -1.595 0.000 7.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0089 -0.3865 -0.1355 0.5575 1.5508 3.0171 Low frequencies --- 77.8931 281.9648 431.3187 Diagonal vibrational polarizability: 1.8278486 2.9972892 5.6195370 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 -- 77.8931 281.9648 431.3187 Red. masses -- 1.6804 2.2348 1.3834 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7316 7.4246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 2 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 3 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 4 1 0.17 -0.18 -0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 5 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 6 6 0.02 0.06 -0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 8 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 9 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 10 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.7121 675.2008 915.3950 Red. masses -- 1.7108 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8412 0.5701 5.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 3 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 4 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 5 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3394 972.9651 1038.6863 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9798 4.7934 38.7330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 3 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 4 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 5 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 8 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 9 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1671 1046.8618 1136.8657 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2271 IR Inten -- 18.1076 134.8145 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 2 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 3 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 4 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 5 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 6 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 7 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 10 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3595 1285.9519 1328.6397 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3133 0.2117 10.9227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 3 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 4 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 5 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 6 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 7 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 8 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 9 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 16 17 18 A A A Frequencies -- 1350.5131 1778.4188 1789.4672 Red. masses -- 1.2725 8.4043 9.0934 Frc consts -- 1.3675 15.6610 17.1563 IR Inten -- 24.4758 2.3370 0.9391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 2 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 3 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 4 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 5 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 6 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 7 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 8 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 9 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5645 2723.6015 2746.5532 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3589 0.0496 73.6628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 2 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 3 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 4 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 5 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 7 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 8 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 9 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 10 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6168 2784.5653 2790.5997 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3437 140.9254 74.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 3 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 4 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 5 1 -0.24 -0.01 -0.05 0.49 -0.01 0.10 -0.49 0.01 -0.10 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 8 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 0.24 -0.01 0.05 0.49 0.01 0.10 0.49 0.01 0.10 10 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88083 322.60934 390.87877 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03258 0.26848 0.22159 Rotational constants (GHZ): 21.51554 5.59420 4.61714 Zero-point vibrational energy 206183.7 (Joules/Mol) 49.27908 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.07 405.68 620.57 865.73 971.46 (Kelvin) 1317.05 1345.74 1399.88 1494.44 1503.76 1506.20 1635.69 1811.94 1850.20 1911.61 1943.08 2558.74 2574.64 3915.72 3918.65 3951.67 3960.40 4006.36 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.864 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249875D-23 -23.602277 -54.346250 Total V=0 0.330750D+13 12.519500 28.827214 Vib (Bot) 0.434584D-35 -35.361926 -81.423843 Vib (Bot) 1 0.264478D+01 0.422389 0.972587 Vib (Bot) 2 0.681156D+00 -0.166754 -0.383964 Vib (Bot) 3 0.403552D+00 -0.394101 -0.907451 Vib (Bot) 4 0.247721D+00 -0.606037 -1.395452 Vib (V=0) 0.575242D+01 0.759851 1.749621 Vib (V=0) 1 0.319163D+01 0.504012 1.160530 Vib (V=0) 2 0.134497D+01 0.128712 0.296371 Vib (V=0) 3 0.114254D+01 0.057870 0.133251 Vib (V=0) 4 0.105800D+01 0.024486 0.056382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566037 10.513689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001862 0.000000002 -0.000001109 2 6 0.000000681 -0.000000845 -0.000000786 3 1 0.000000142 0.000000386 0.000000491 4 1 0.000000992 0.000000259 0.000000454 5 1 -0.000000098 0.000000185 0.000000335 6 6 -0.000001862 0.000000027 0.000001107 7 6 -0.000000686 -0.000000831 0.000000799 8 1 -0.000000140 0.000000380 -0.000000496 9 1 0.000000099 0.000000179 -0.000000337 10 1 -0.000000991 0.000000258 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003485 RMS 0.000001305 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14012 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42686 0.77718 0.78881 Angle between quadratic step and forces= 81.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019882 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R3 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R4 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R5 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A2 2.16681 0.00000 0.00000 -0.00001 -0.00001 2.16680 A3 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A4 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A5 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A6 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A7 2.16681 0.00000 0.00000 -0.00001 -0.00001 2.16680 A8 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D2 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D3 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D4 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D5 0.77834 0.00000 0.00000 -0.00036 -0.00036 0.77798 D6 -2.37673 0.00000 0.00000 -0.00036 -0.00036 -2.37710 D7 -2.37673 0.00000 0.00000 -0.00037 -0.00037 -2.37710 D8 0.75138 0.00000 0.00000 -0.00037 -0.00037 0.75101 D9 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D10 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D11 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D12 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-4.007833D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4747 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.149 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.3717 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.463 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.2579 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.2778 -DE/DX = 0.0 ! ! A7 A(1,6,7) 124.149 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.3717 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4747 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2579 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.463 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2778 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.4534 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0993 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.278 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.2746 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 44.5954 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1767 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1767 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 43.0512 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.2746 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.278 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0993 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|CSW14|26-Jan-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.2825198346,-4.0879076521,-0.0461135244|C,-5.11 74668917,-5.105457914,0.1671558152|H,-4.6190831137,-3.1636248403,-0.52 44000205|H,-4.8216306198,-6.0293920223,0.6443162182|H,-6.160109908,-5. 0851099738,-0.1141589636|C,-2.8639656732,-4.0885548162,0.3423731795|C, -2.0338732359,-5.1129554232,0.1434287711|H,-2.5229956235,-3.159263345, 0.8076562271|H,-0.9911358644,-5.0936202696,0.4244651172|H,-2.334115055 2,-6.0420760735,-0.3207318199||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0464522|RMSD=2.817e-010|RMSF=7.446e-007|ZeroPoint=0.0785312|Thermal=0 .0834481|Dipole=0.0001335,0.0561722,-0.0003941|DipoleDeriv=0.0615339,0 .0166899,0.0166701,-0.0063683,-0.1905051,0.0145025,0.0212054,-0.013333 ,-0.1271382,-0.5080816,0.0110504,-0.0107447,-0.0556343,-0.3630161,-0.0 049299,0.009733,0.0100772,-0.4112603,0.0677118,-0.0557185,-0.0058153,- 0.0195468,0.2108821,-0.0269307,-0.0106873,-0.060231,0.1687857,0.084843 ,-0.0392476,0.0063954,0.065732,0.2179705,-0.0206053,-0.0566687,-0.0293 389,0.2016596,0.293794,0.0352825,-0.006325,-0.0303082,0.1243067,0.0201 443,0.0366057,0.034132,0.1684882,0.0614804,-0.017653,0.016844,0.005467 5,-0.1904568,-0.0136934,0.0211877,0.014121,-0.127133,-0.5078663,-0.010 5113,-0.0105715,0.0564536,-0.363313,0.0043063,0.008897,-0.0107958,-0.4 111787,0.0680724,0.0563142,-0.0064745,0.0200788,0.2117366,0.0263547,-0 .0106802,0.0596766,0.1675706,0.2937675,-0.036176,-0.0059179,0.0300102, 0.1235795,-0.0194848,0.0360214,-0.0336744,0.1692419,0.0847184,0.039969 3,0.0059371,-0.0658844,0.2187942,0.0203364,-0.0556058,0.0293663,0.2009 605|Polar=50.446027,-0.0392377,36.6009094,-0.9015474,-0.1775387,10.989 2477|HyperPolar=0.0024283,0.3404978,-0.0509487,3.7742773,-0.0221474,-4 .155151,-0.0052325,0.0585538,0.1058693,-0.0022286|PG=C01 [X(C4H6)]|NIm ag=0||0.67348321,0.23061685,0.65698666,0.04098841,-0.14335010,0.214795 14,-0.27594060,-0.26312287,0.05617099,0.58457437,-0.25305316,-0.388048 39,0.07488873,0.24076767,0.63506643,0.05354172,0.07272491,-0.07384760, 0.01541265,-0.15415749,0.19915582,-0.05043917,0.05020545,-0.02440720,0 .00508277,-0.01731226,0.00689181,0.07175167,0.04701809,-0.16520738,0.0 6348317,-0.00380241,-0.03672566,0.01726231,-0.05206796,0.20517633,-0.0 2413266,0.06285724,-0.07647041,0.00155901,0.01457857,0.00095753,0.0358 6792,-0.09020745,0.07069197,0.00583065,-0.01836870,0.00754833,-0.05110 056,0.04759066,-0.02297447,-0.00070038,-0.00214395,-0.00166053,0.05754 602,-0.00477729,-0.03546502,0.01696915,0.04561274,-0.17361247,0.068433 77,-0.00213038,-0.00056475,0.00363245,-0.04448480,0.21270250,0.0008126 2,0.01370394,0.00120329,-0.02177816,0.06939979,-0.07876110,-0.00175205 ,0.00347542,0.00725194,0.02833370,-0.09377388,0.07073122,-0.03390157,- 0.01324211,-0.00440978,-0.21233026,0.00489142,-0.04677650,0.00017883,- 0.00036968,0.00119092,-0.01059388,0.00589704,-0.00752787,0.25716123,-0 .02811615,-0.00351373,-0.00340045,0.00783236,-0.03596620,-0.00045572,- 0.00044422,-0.00060552,-0.00143651,0.01765002,-0.00181816,0.00906113,0 .00523667,0.04196275,0.00148966,-0.00067582,0.00613143,-0.04791778,-0. 00095893,-0.05367465,0.00128610,-0.00133901,-0.00271717,-0.01257702,0. 00601153,0.00257454,0.05922453,-0.00700249,0.04080807,-0.24964451,0.00 702313,-0.05584902,-0.04581205,-0.02523371,-0.00570748,-0.02283550,0.0 1229804,-0.01109624,-0.00023489,-0.00027362,0.00167437,-0.00061054,-0. 00193487,-0.00158077,0.67129264,-0.00690928,-0.06107087,-0.00345244,-0 .02643505,0.00105023,-0.00314330,0.02222349,-0.00312099,0.01005139,-0. 00042230,-0.00105237,-0.00188417,-0.00222114,-0.00025545,0.00393132,-0 .23007297,0.66310921,-0.05573497,0.00341150,-0.08289584,-0.00197855,-0 .00373166,0.00654293,-0.01737255,0.00710981,0.00020209,0.00116893,-0.0 0164090,-0.00333400,-0.00173808,0.00369899,0.00747485,0.04488661,0.136 87084,0.21086316,-0.04556559,0.02662669,-0.00233285,-0.00276869,0.0018 3194,0.00029644,-0.00213308,-0.00093057,-0.00120683,-0.00029731,0.0003 2719,0.00038597,0.00071830,-0.00038351,-0.00095489,-0.27348530,0.26333 306,0.05213155,0.58228710,0.02537314,0.00090157,0.00381933,-0.00182286 ,-0.00177559,-0.00036401,-0.00057590,0.00042232,0.00036001,0.00026307, -0.00042140,0.00028396,-0.00020599,0.00002714,-0.00023470,0.25322752,- 0.39251605,-0.07069211,-0.24026156,0.64159185,-0.00604731,0.00324867,0 .00644512,0.00032388,0.00039289,0.00038808,-0.00059194,0.00030181,-0.0 0021237,-0.00020470,0.00021301,-0.00012185,0.00012092,-0.00022269,-0.0 0043676,0.04965413,-0.06851615,-0.07183523,0.01950541,0.14788254,0.194 91768,-0.02300014,-0.02237133,-0.01709319,-0.00212592,0.00057962,-0.00 060150,-0.00057547,-0.00018051,-0.00042999,0.00012046,-0.00003569,-0.0 0045366,-0.00045053,0.00012276,0.00096315,-0.05090566,-0.05109270,-0.0 2399515,0.00518250,0.01720637,0.00656876,0.07225223,-0.01235889,-0.003 19551,-0.00697904,0.00092562,0.00040582,-0.00030769,0.00018023,0.00063 939,0.00008523,-0.00006176,-0.00012093,-0.00005638,-0.00011720,0.00010 668,0.00005234,-0.04790177,-0.16649422,-0.06210165,0.00362311,-0.03726 492,-0.01675869,0.05320703,0.20717791,-0.01097081,-0.00995010,0.000441 25,-0.00122157,-0.00036296,-0.00020303,-0.00043294,-0.00009040,0.00012 447,0.00008328,0.00004659,0.00019060,-0.00017252,-0.00012250,-0.000017 46,-0.02376238,-0.06147692,-0.07471708,0.00143885,-0.01405008,0.001397 06,0.03555338,0.08811903,0.06818983,-0.00059089,0.00219776,-0.00178639 ,0.00072106,0.00020439,0.00011908,-0.00045051,0.00011743,-0.00017359,0 .00005608,-0.00024323,0.00007465,-0.00022841,0.00011469,0.00001589,-0. 03370434,0.01332273,-0.00457960,-0.21238993,-0.00470832,-0.04670704,0. 00018277,0.00038274,0.00119239,0.25711052,0.00191371,-0.00038052,-0.00 358052,0.00036680,0.00003073,0.00021554,-0.00010658,0.00010760,0.00012 157,0.00007739,-0.00011762,-0.00014085,-0.00011253,0.00017975,0.000257 37,0.02827799,-0.00365176,0.00355770,-0.00766496,-0.03588702,0.0004288 1,0.00045861,-0.00057102,0.00140070,-0.00542750,0.04220574,-0.00162618 ,-0.00381361,0.00758026,-0.00095904,0.00023268,-0.00044311,0.00096450, -0.00005868,-0.00001839,0.00005057,0.00004690,0.00027768,0.00001624,-0 .00026584,-0.00041893,0.00109755,0.00080556,0.00607223,-0.04780455,0.0 0093734,-0.05369416,0.00128605,0.00130276,-0.00275561,0.05933191,0.006 70136,0.04061578,-0.00023150,0.00043492,0.00117062,-0.00030012,-0.0002 6652,-0.00020199,0.00012091,0.00006177,0.00008220,-0.00062619,0.000107 94,0.00023019,0.00005687,-0.00007750,0.00005144,0.00594004,0.01827436, 0.00721173,-0.05154798,-0.04849552,-0.02262234,-0.00068017,0.00212064, -0.00170744,-0.01070631,-0.01778318,-0.01235673,0.05797446,0.00029336, -0.00100685,0.00160266,-0.00032234,-0.00042551,-0.00020776,0.00002818, -0.00012117,-0.00004261,-0.00009949,0.00047045,-0.00006918,0.00024343, -0.00011701,-0.00004161,0.00458989,-0.03599775,-0.01648302,-0.04650104 ,-0.17507852,-0.06697074,0.00210579,-0.00068302,-0.00351325,-0.0059606 2,-0.00191565,-0.00588846,0.04562295,0.21487528,0.00167926,0.00184352, -0.00338291,0.00038919,-0.00028153,-0.00011493,-0.00045383,0.00006291, 0.00019039,0.00023195,0.00006131,-0.00001229,0.00007192,0.00014603,0.0 0027629,0.00068297,-0.01318628,0.00162664,-0.02145850,-0.06794237,-0.0 7684761,-0.00179801,-0.00335578,0.00735000,-0.00748753,-0.00896163,0.0 0278446,0.02814235,0.09161404,0.06813000||-0.00000186,0.,0.00000111,-0 .00000068,0.00000085,0.00000079,-0.00000014,-0.00000039,-0.00000049,-0 .00000099,-0.00000026,-0.00000045,0.00000010,-0.00000018,-0.00000033,0 .00000186,-0.00000003,-0.00000111,0.00000069,0.00000083,-0.00000080,0. 00000014,-0.00000038,0.00000050,-0.00000010,-0.00000018,0.00000034,0.0 0000099,-0.00000026,0.00000046|||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 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 Thu Jan 26 16:18:42 2017.