Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11844. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\jmolethene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.66367 0. H -0.90208 -1.26055 0. H 0.90208 -1.26055 0. C 0. 0.66367 0. H 0.90208 1.26055 0. H -0.90208 1.26055 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0168 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4918 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4914 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4914 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0168 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663668 0.000000 2 1 0 -0.902077 -1.260554 0.000000 3 1 0 0.902081 -1.260547 0.000000 4 6 0 0.000000 0.663668 0.000000 5 1 0 0.902077 1.260554 0.000000 6 1 0 -0.902081 1.260547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081673 0.000000 3 H 1.081672 1.804158 0.000000 4 C 1.327336 2.125176 2.125171 0.000000 5 H 2.125176 3.100154 2.521101 1.081673 0.000000 6 H 2.125171 2.521101 3.100148 1.081672 1.804158 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663668 0.000000 2 1 0 0.902077 1.260554 0.000000 3 1 0 -0.902081 1.260547 0.000000 4 6 0 0.000000 -0.663668 0.000000 5 1 0 -0.902077 -1.260554 0.000000 6 1 0 0.902081 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0575248 29.7691339 24.9482807 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254150763160 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.704678480775 2.382101835714 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.704686039680 2.382088607631 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254150763160 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.704678480775 -2.382101835714 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.704686039680 -2.382088607631 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4973751303 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= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884455. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113574122E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=867435. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=3.82D-02 Max=1.56D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=3.65D-03 Max=1.71D-02 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=2.76D-04 Max=1.12D-03 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=2.73D-05 Max=1.04D-04 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=2.25D-06 Max=7.41D-06 NDo= 12 LinEq1: Iter= 5 NonCon= 8 RMS=2.28D-07 Max=7.37D-07 NDo= 12 LinEq1: Iter= 6 NonCon= 5 RMS=2.35D-08 Max=5.55D-08 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04255 0.20068 0.21094 0.23162 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 1 1 C 1S 0.60030 0.44484 0.00000 -0.00201 0.00000 2 1PX 0.00000 0.00000 0.56014 0.00000 0.50516 3 1PY -0.18419 0.32486 0.00000 0.61365 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22991 0.31352 0.30516 0.24843 0.34986 6 3 H 1S 0.22991 0.31352 -0.30516 0.24842 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00201 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00000 -0.50516 9 1PY 0.18419 0.32486 0.00000 -0.61365 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22991 -0.31352 -0.30516 0.24843 0.34986 12 6 H 1S 0.22991 -0.31352 0.30516 0.24842 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39228 0.04255 0.20068 0.21094 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05952 0.54642 2 1PX 0.00000 0.00000 0.43156 0.00000 -0.00001 3 1PY 0.00000 0.00000 -0.00001 0.59551 -0.19960 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39608 -0.26630 -0.28423 6 3 H 1S 0.00000 0.00000 0.39608 -0.26629 -0.28424 7 4 C 1S 0.00000 0.00000 -0.00001 0.05952 -0.54642 8 1PX 0.00000 0.00000 0.43156 0.00000 -0.00001 9 1PY 0.00000 0.00000 -0.00001 0.59551 -0.19960 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39608 0.26630 0.28423 12 6 H 1S 0.00000 0.00000 -0.39608 0.26629 0.28424 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00004 0.37368 2 1PX 0.49479 -0.00006 3 1PY 0.00004 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35724 -0.36796 6 3 H 1S 0.35716 -0.36804 7 4 C 1S 0.00004 0.37368 8 1PX -0.49479 0.00006 9 1PY -0.00004 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35724 -0.36796 12 6 H 1S 0.35716 -0.36804 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.13789 3 1PY 0.06542 0.00000 1.03205 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55396 0.69534 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42390 0.00000 -0.00532 7 4 C 1S 0.32496 0.00000 -0.51262 0.00000 -0.00390 8 1PX 0.00000 0.11714 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60991 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00390 0.01161 0.01650 0.00000 0.09113 12 6 H 1S -0.00390 -0.01161 0.01650 0.00000 -0.02601 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00390 1.11648 8 1PX 0.01161 0.00000 1.13789 9 1PY -0.01650 -0.06542 0.00000 1.03205 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02601 0.55396 -0.69534 -0.42390 0.00000 12 6 H 1S 0.09113 0.55396 0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00532 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.13789 3 1PY 0.00000 0.00000 1.03205 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11648 8 1PX 0.00000 0.00000 1.13789 9 1PY 0.00000 0.00000 0.00000 1.03205 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.13789 3 1PY 1.03205 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11648 8 1PX 1.13789 9 1PY 1.03205 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286415 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856792 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286415 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856793 Mulliken charges: 1 1 C -0.286415 2 H 0.143208 3 H 0.143207 4 C -0.286415 5 H 0.143208 6 H 0.143207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.286415 2 H 0.143208 3 H 0.143207 4 C -0.286415 5 H 0.143208 6 H 0.143207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749737513028D+01 E-N=-4.056090427222D+01 KE=-6.985286250443D+00 Symmetry AG KE=-3.704759705790D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935767552413D-01 Symmetry BU KE=-2.586949789411D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987178 -0.958221 2 (BU)--O -0.756974 -0.745453 3 (BU)--O -0.588598 -0.548022 4 (AG)--O -0.531502 -0.456675 5 (AG)--O -0.442635 -0.437485 6 (AU)--O -0.392281 -0.346788 7 (BG)--V 0.042553 -0.210562 8 (BU)--V 0.200681 -0.204046 9 (BU)--V 0.210938 -0.127101 10 (BU)--V 0.231621 -0.190910 11 (AG)--V 0.238591 -0.160109 12 (AG)--V 0.239107 -0.189471 Total kinetic energy from orbitals=-6.985286250443D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.620 0.000 20.769 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000534 -0.000029745 0.000000000 2 1 -0.000000431 -0.000004173 0.000000000 3 1 0.000000654 -0.000004879 0.000000000 4 6 -0.000000534 0.000029745 0.000000000 5 1 0.000000431 0.000004173 0.000000000 6 1 -0.000000654 0.000004879 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029745 RMS 0.000010148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038797 RMS 0.000010355 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27152 R2 0.01307 0.27152 R3 0.03152 0.03152 0.78787 R4 0.00117 0.00098 0.03152 0.27152 R5 0.00098 0.00117 0.03152 0.01307 0.27152 A1 0.00215 0.00215 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 0.00207 -0.00143 A3 -0.02070 0.01855 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02070 A5 -0.00143 0.00207 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02973 0.07326 A3 -0.02973 -0.04354 0.07326 A4 -0.00138 0.00342 -0.00204 0.07326 A5 -0.00138 -0.00204 0.00342 -0.04354 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02973 -0.02973 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05410 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26649 0.27093 0.27942 Eigenvalues --- 0.28255 0.80022 RFO step: Lambda= 0.00000000D+00 EMin= 2.09218199D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00000 0.00000 0.00001 0.00001 2.04407 R2 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R3 2.50830 0.00004 0.00000 0.00004 0.00004 2.50835 R4 2.04407 0.00000 0.00000 0.00001 0.00001 2.04407 R5 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 A1 1.97252 0.00000 0.00000 -0.00004 -0.00004 1.97248 A2 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A3 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A6 1.97252 0.00000 0.00000 -0.00004 -0.00004 1.97248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.139811D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0168 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4914 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4914 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0168 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663668 0.000000 2 1 0 -0.902077 -1.260554 0.000000 3 1 0 0.902081 -1.260547 0.000000 4 6 0 0.000000 0.663668 0.000000 5 1 0 0.902077 1.260554 0.000000 6 1 0 -0.902081 1.260547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081673 0.000000 3 H 1.081672 1.804158 0.000000 4 C 1.327336 2.125176 2.125171 0.000000 5 H 2.125176 3.100154 2.521101 1.081673 0.000000 6 H 2.125171 2.521101 3.100148 1.081672 1.804158 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663668 0.000000 2 1 0 0.902077 1.260554 0.000000 3 1 0 -0.902081 1.260547 0.000000 4 6 0 0.000000 -0.663668 0.000000 5 1 0 -0.902077 -1.260554 0.000000 6 1 0 0.902081 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0575248 29.7691339 24.9482807 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C2H4|JA1915|31-Oct-2017|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,0.,-0.663668,0.|H,- 0.902077,-1.260554,0.|H,0.902081,-1.260547,0.|C,0.,0.663668,0.|H,0.902 077,1.260554,0.|H,-0.902081,1.260547,0.||Version=EM64W-G09RevD.01|Stat e=1-AG|HF=0.0251114|RMSD=4.982e-009|RMSF=1.015e-005|Dipole=0.,0.,0.|Po lar=0.,0.,0.,0.,0.,0.|PG=C02H [SGH(C2H4)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:19:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\jmolethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.663668,0. H,0,-0.902077,-1.260554,0. H,0,0.902081,-1.260547,0. C,0,0.,0.663668,0. H,0,0.902077,1.260554,0. H,0,-0.902081,1.260547,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0168 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4918 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4914 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4914 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0168 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663668 0.000000 2 1 0 -0.902077 -1.260554 0.000000 3 1 0 0.902081 -1.260547 0.000000 4 6 0 0.000000 0.663668 0.000000 5 1 0 0.902077 1.260554 0.000000 6 1 0 -0.902081 1.260547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081673 0.000000 3 H 1.081672 1.804158 0.000000 4 C 1.327336 2.125176 2.125171 0.000000 5 H 2.125176 3.100154 2.521101 1.081673 0.000000 6 H 2.125171 2.521101 3.100148 1.081672 1.804158 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663668 0.000000 2 1 0 0.902077 1.260554 0.000000 3 1 0 -0.902081 1.260547 0.000000 4 6 0 0.000000 -0.663668 0.000000 5 1 0 -0.902077 -1.260554 0.000000 6 1 0 0.902081 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0575248 29.7691339 24.9482807 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254150763160 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.704678480775 2.382101835714 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.704686039680 2.382088607631 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254150763160 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.704678480775 -2.382101835714 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.704686039680 -2.382088607631 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4973751303 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= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\jmolethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884455. 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) = 0.251113574121E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.41D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 11 RMS=8.33D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.01D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.51D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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 (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04255 0.20068 0.21094 0.23162 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98718 -0.75697 -0.58860 -0.53150 -0.44263 1 1 C 1S 0.60030 0.44484 0.00000 -0.00201 0.00000 2 1PX 0.00000 0.00000 0.56014 0.00000 0.50516 3 1PY -0.18419 0.32486 0.00000 0.61365 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22991 0.31352 0.30516 0.24843 0.34986 6 3 H 1S 0.22991 0.31352 -0.30516 0.24842 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00201 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00000 -0.50516 9 1PY 0.18419 0.32486 0.00000 -0.61365 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22991 -0.31352 -0.30516 0.24843 0.34986 12 6 H 1S 0.22991 -0.31352 0.30516 0.24842 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39228 0.04255 0.20068 0.21094 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05952 0.54642 2 1PX 0.00000 0.00000 0.43156 0.00000 -0.00001 3 1PY 0.00000 0.00000 -0.00001 0.59551 -0.19960 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39608 -0.26630 -0.28423 6 3 H 1S 0.00000 0.00000 0.39608 -0.26629 -0.28424 7 4 C 1S 0.00000 0.00000 -0.00001 0.05952 -0.54642 8 1PX 0.00000 0.00000 0.43156 0.00000 -0.00001 9 1PY 0.00000 0.00000 -0.00001 0.59551 -0.19960 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39608 0.26630 0.28423 12 6 H 1S 0.00000 0.00000 -0.39608 0.26629 0.28424 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23911 1 1 C 1S 0.00004 0.37368 2 1PX 0.49479 -0.00006 3 1PY 0.00004 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35724 -0.36796 6 3 H 1S 0.35716 -0.36804 7 4 C 1S 0.00004 0.37368 8 1PX -0.49479 0.00006 9 1PY -0.00004 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35724 -0.36796 12 6 H 1S 0.35716 -0.36804 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.13789 3 1PY 0.06542 0.00000 1.03205 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55396 0.69534 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42390 0.00000 -0.00532 7 4 C 1S 0.32496 0.00000 -0.51262 0.00000 -0.00390 8 1PX 0.00000 0.11714 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60991 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00390 0.01161 0.01650 0.00000 0.09113 12 6 H 1S -0.00390 -0.01161 0.01650 0.00000 -0.02601 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00390 1.11648 8 1PX 0.01161 0.00000 1.13789 9 1PY -0.01650 -0.06542 0.00000 1.03205 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02601 0.55396 -0.69534 -0.42390 0.00000 12 6 H 1S 0.09113 0.55396 0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00532 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.13789 3 1PY 0.00000 0.00000 1.03205 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11648 8 1PX 0.00000 0.00000 1.13789 9 1PY 0.00000 0.00000 0.00000 1.03205 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.13789 3 1PY 1.03205 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11648 8 1PX 1.13789 9 1PY 1.03205 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286415 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856792 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286415 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856792 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856793 Mulliken charges: 1 1 C -0.286415 2 H 0.143208 3 H 0.143207 4 C -0.286415 5 H 0.143208 6 H 0.143207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339236 2 H 0.169619 3 H 0.169618 4 C -0.339236 5 H 0.169619 6 H 0.169618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749737513028D+01 E-N=-4.056090427551D+01 KE=-6.985286249981D+00 Symmetry AG KE=-3.704759705896D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935767552413D-01 Symmetry BU KE=-2.586949788843D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987178 -0.958221 2 (BU)--O -0.756974 -0.745453 3 (BU)--O -0.588598 -0.548022 4 (AG)--O -0.531502 -0.456675 5 (AG)--O -0.442635 -0.437485 6 (AU)--O -0.392281 -0.346788 7 (BG)--V 0.042553 -0.210562 8 (BU)--V 0.200681 -0.204046 9 (BU)--V 0.210938 -0.127101 10 (BU)--V 0.231621 -0.190910 11 (AG)--V 0.238591 -0.160109 12 (AG)--V 0.239107 -0.189471 Total kinetic energy from orbitals=-6.985286249981D+00 Exact polarizability: 11.798 0.000 28.978 0.000 0.000 3.424 Approx polarizability: 7.620 0.000 20.769 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9945 -6.7011 -2.5969 -0.0004 -0.0001 -0.0001 Low frequencies --- 837.6668 868.9516 1048.7529 Diagonal vibrational polarizability: 1.2562407 0.8706947 3.3584465 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 BU AU BG Frequencies -- 837.6668 868.9516 1048.7529 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4357 0.4484 0.9981 IR Inten -- 22.5232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.8034 1131.3314 1323.7348 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7798 1.2039 1.0430 IR Inten -- 142.2944 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 7 8 9 BU AG AG Frequencies -- 1333.6878 1777.8253 2709.0582 Red. masses -- 1.1038 7.6139 1.0829 Frc consts -- 1.1567 14.1786 4.6823 IR Inten -- 26.2520 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 6 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 10 11 12 BU AG BU Frequencies -- 2742.9818 2783.7393 2788.6638 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8984 4.8231 4.8344 IR Inten -- 109.7162 0.0000 136.8337 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 2 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 0.42 0.28 0.00 3 1 -0.40 0.30 0.00 0.42 -0.27 0.00 -0.42 0.28 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 1 -0.40 -0.30 0.00 0.42 0.27 0.00 0.42 0.28 0.00 6 1 -0.40 0.30 0.00 -0.42 0.27 0.00 -0.42 0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71472 60.62458 72.33930 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.39359 1.42869 1.19733 Rotational constants (GHZ): 154.05752 29.76913 24.94828 Zero-point vibrational energy 122104.0 (Joules/Mol) 29.18356 (Kcal/Mol) Vibrational temperatures: 1205.21 1250.23 1508.92 1536.33 1627.73 (Kelvin) 1904.56 1918.88 2557.89 3897.73 3946.53 4005.17 4012.26 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024990 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.050101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.320174D-11 -11.494614 -26.467327 Total V=0 0.788966D+10 9.897058 22.788819 Vib (Bot) 0.427831D-21 -21.368728 -49.203314 Vib (V=0) 0.105425D+01 0.022944 0.052831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128290D+04 3.108194 7.156881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000535 -0.000029744 0.000000000 2 1 -0.000000431 -0.000004173 0.000000000 3 1 0.000000654 -0.000004879 0.000000000 4 6 -0.000000535 0.000029744 0.000000000 5 1 0.000000431 0.000004173 0.000000000 6 1 -0.000000654 0.000004879 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029744 RMS 0.000010148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038796 RMS 0.000010355 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27152 R2 0.01307 0.27152 R3 0.03152 0.03152 0.78787 R4 0.00117 0.00098 0.03152 0.27152 R5 0.00098 0.00117 0.03152 0.01307 0.27152 A1 0.00215 0.00215 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 0.00207 -0.00143 A3 -0.02070 0.01855 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02070 A5 -0.00143 0.00207 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02973 0.07326 A3 -0.02973 -0.04354 0.07326 A4 -0.00138 0.00342 -0.00204 0.07326 A5 -0.00138 -0.00204 0.00342 -0.04354 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02973 -0.02973 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05410 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26649 0.27093 0.27942 Eigenvalues --- 0.28255 0.80022 Angle between quadratic step and forces= 42.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00000 0.00000 0.00001 0.00001 2.04407 R2 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R3 2.50830 0.00004 0.00000 0.00004 0.00004 2.50835 R4 2.04407 0.00000 0.00000 0.00001 0.00001 2.04407 R5 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 A1 1.97252 0.00000 0.00000 -0.00004 -0.00004 1.97248 A2 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A3 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15533 0.00000 0.00000 0.00002 0.00002 2.15535 A6 1.97252 0.00000 0.00000 -0.00004 -0.00004 1.97248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.139819D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0168 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4914 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4914 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0168 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C2H4|JA1915|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.,-0.663668,0.|H,-0.902077,-1.260554,0.|H,0.902 081,-1.260547,0.|C,0.,0.663668,0.|H,0.902077,1.260554,0.|H,-0.902081,1 .260547,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=4.84 7e-010|RMSF=1.015e-005|ZeroPoint=0.046507|Thermal=0.0495708|Dipole=0., 0.,0.|DipoleDeriv=-0.3360208,-0.0000002,0.,-0.0000009,-0.3267975,0.,0. ,0.,-0.3548909,0.1680109,0.1047165,0.,0.0347585,0.1633993,0.,0.,0.,0.1 774455,0.1680102,-0.1047164,0.,-0.0347576,0.1633974,0.,0.,0.,0.1774454 ,-0.3360208,-0.0000002,0.,-0.0000009,-0.3267975,0.,0.,0.,-0.3548909,0. 1680109,0.1047165,0.,0.0347585,0.1633993,0.,0.,0.,0.1774455,0.1680102, -0.1047164,0.,-0.0347576,0.1633974,0.,0.,0.,0.1774454|Polar=11.7978418 ,0.0000273,28.9778708,0.,0.,3.4235254|HyperPolar=0.,0.,0.,0.,0.,0.,0., 0.,0.,0.|PG=C02H [SGH(C2H4)]|NImag=0||0.41466479,0.00000007,0.89381564 ,0.,0.,0.13145873,-0.16952966,-0.08739962,0.,0.19545420,-0.08428907,-0 .09063139,0.,0.10692475,0.12205161,0.,0.,-0.04342401,0.,0.,0.02303789, -0.16953104,0.08739923,0.,-0.02487040,0.00665440,0.,0.19545581,0.08428 878,-0.09063011,0.,-0.00665459,0.00623995,0.,-0.10692456,0.12205054,0. ,0.,-0.04342396,0.,0.,0.00863873,0.,0.,0.02303766,-0.07141223,-0.00000 005,0.,-0.00209584,-0.02913313,0.,-0.00209607,0.02913340,0.,0.41466479 ,-0.00000005,-0.64440041,0.,-0.01288240,-0.03407680,0.,0.01288276,-0.0 3407699,0.,0.00000007,0.89381564,0.,0.,-0.05699275,0.,0.,0.00619095,0. ,0.,0.00619110,0.,0.,0.13145873,-0.00209584,-0.01288240,0.,-0.00025013 ,-0.00007253,0.,0.00129185,0.00008441,0.,-0.16952966,-0.08739962,0.,0. 19545420,-0.02913313,-0.03407680,0.,-0.00007253,-0.00306312,0.,-0.0000 8441,-0.00052023,0.,-0.08428907,-0.09063139,0.,0.10692475,0.12205161,0 .,0.,0.00619095,0.,0.,0.00997785,0.,0.,-0.00442145,0.,0.,-0.04342401,0 .,0.,0.02303789,-0.00209607,0.01288276,0.,0.00129185,-0.00008441,0.,-0 .00025013,0.00007255,0.,-0.16953104,0.08739923,0.,-0.02487040,0.006654 40,0.,0.19545581,0.02913340,-0.03407699,0.,0.00008441,-0.00052023,0.,0 .00007255,-0.00306314,0.,0.08428878,-0.09063011,0.,-0.00665459,0.00623 995,0.,-0.10692456,0.12205054,0.,0.,0.00619110,0.,0.,-0.00442145,0.,0. ,0.00997787,0.,0.,-0.04342396,0.,0.,0.00863873,0.,0.,0.02303766||-0.00 000054,0.00002974,0.,0.00000043,0.00000417,0.,-0.00000065,0.00000488,0 .,0.00000054,-0.00002974,0.,-0.00000043,-0.00000417,0.,0.00000065,-0.0 0000488,0.|||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:20:06 2017.