Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11964. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\et hene_gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full ---------------------------------------------------------------------- 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65347 -1.17822 0. C 1.97938 -1.17822 0. H 0.05988 -0.25418 0. H 0.05985 -2.10223 -0.00002 H 2.57297 -2.10226 -0.00002 H 2.573 -0.2542 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9998 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 0.653465 -1.178218 0.000000 2 6 0 1.979381 -1.178218 0.000000 3 1 0 0.059880 -0.254180 0.000000 4 1 0 0.059849 -2.102232 -0.000022 5 1 0 2.572966 -2.102256 -0.000019 6 1 0 2.572997 -0.254204 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.252809057606 0.000000463528 -0.000001771618 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 1.252809057606 -0.000000463528 -0.000001771618 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 -2.374522790265 -1.746177877828 -0.000001771618 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 -2.374580079651 1.746134281525 0.000039802357 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 2.374522790265 1.746177877828 0.000034133178 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 2.374580079651 -1.746134281525 -0.000050904498 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 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4063487320 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.257754102801E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0037 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=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 18 RMS=3.81D-02 Max=1.63D-01 NDo= 18 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=3.63D-03 Max=1.71D-02 NDo= 21 LinEq1: Iter= 2 NonCon= 18 RMS=2.66D-04 Max=1.05D-03 NDo= 21 LinEq1: Iter= 3 NonCon= 18 RMS=2.63D-05 Max=9.77D-05 NDo= 21 LinEq1: Iter= 4 NonCon= 18 RMS=2.55D-06 Max=7.76D-06 NDo= 21 LinEq1: Iter= 5 NonCon= 16 RMS=2.62D-07 Max=8.98D-07 NDo= 21 LinEq1: Iter= 6 NonCon= 10 RMS=2.45D-08 Max=6.56D-08 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.04D-09 Max=7.81D-09 NDo= 21 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98071 -0.74598 -0.58762 -0.52561 -0.44072 Alpha occ. eigenvalues -- -0.39125 Alpha virt. eigenvalues -- 0.04411 0.19861 0.20856 0.23061 0.23354 Alpha virt. eigenvalues -- 0.23689 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98071 -0.74598 -0.58762 -0.52561 -0.44072 1 1 C 1S 0.60141 0.44668 0.00000 -0.00574 0.00000 2 1PX 0.19046 -0.32623 0.00000 0.61201 0.00001 3 1PY 0.00000 0.00000 0.55927 -0.00001 0.50383 4 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 5 2 C 1S 0.60141 -0.44668 0.00000 -0.00574 0.00000 6 1PX -0.19046 -0.32623 0.00000 -0.61201 -0.00001 7 1PY 0.00000 0.00000 0.55927 0.00001 -0.50383 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 9 3 H 1S 0.22586 0.31148 -0.30596 -0.25040 -0.35084 10 4 H 1S 0.22586 0.31149 0.30595 -0.25042 0.35082 11 5 H 1S 0.22586 -0.31148 0.30596 -0.25040 -0.35084 12 6 H 1S 0.22586 -0.31149 -0.30595 -0.25042 0.35082 6 7 8 9 10 O V V V V Eigenvalues -- -0.39125 0.04411 0.19861 0.20856 0.23061 1 1 C 1S 0.00000 0.00000 0.00002 -0.03008 0.54733 2 1PX 0.00000 0.00000 0.00006 0.55280 0.29663 3 1PY 0.00000 -0.00001 0.43269 -0.00004 -0.00002 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 -0.00002 0.03008 -0.54733 6 1PX 0.00000 0.00000 0.00006 0.55280 0.29663 7 1PY -0.00002 0.00002 0.43269 -0.00004 -0.00002 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S -0.00001 0.00000 0.39549 0.31101 -0.23712 10 4 H 1S 0.00001 0.00000 -0.39544 0.31110 -0.23710 11 5 H 1S -0.00001 0.00000 -0.39549 -0.31101 0.23712 12 6 H 1S 0.00001 0.00000 0.39544 -0.31110 0.23710 11 12 V V Eigenvalues -- 0.23354 0.23689 1 1 C 1S 0.37185 0.00006 2 1PX -0.29860 -0.00006 3 1PY -0.00009 0.49615 4 1PZ 0.00001 0.00001 5 2 C 1S 0.37185 0.00006 6 1PX 0.29860 0.00006 7 1PY 0.00009 -0.49615 8 1PZ 0.00000 -0.00001 9 3 H 1S -0.36922 0.35620 10 4 H 1S -0.36911 -0.35632 11 5 H 1S -0.36922 0.35620 12 6 H 1S -0.36911 -0.35632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12251 2 1PX -0.06937 1.03453 3 1PY 0.00000 0.00000 1.13325 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32441 0.51352 0.00000 0.00000 1.12251 6 1PX -0.51352 -0.60881 0.00000 0.00000 0.06937 7 1PY 0.00000 0.00000 0.11789 -0.00002 0.00000 8 1PZ 0.00000 0.00000 -0.00001 1.00000 0.00000 9 3 H 1S 0.55281 -0.42369 -0.69574 -0.00001 -0.00372 10 4 H 1S 0.55282 -0.42371 0.69573 0.00002 -0.00373 11 5 H 1S -0.00372 -0.01723 -0.01129 0.00000 0.55281 12 6 H 1S -0.00373 -0.01724 0.01129 0.00000 0.55282 6 7 8 9 10 6 1PX 1.03453 7 1PY 0.00000 1.13325 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01723 0.01129 0.00000 0.85486 10 4 H 1S 0.01724 -0.01129 0.00000 -0.01189 0.85486 11 5 H 1S 0.42369 0.69574 0.00001 0.09233 -0.02555 12 6 H 1S 0.42371 -0.69573 -0.00002 -0.02555 0.09233 11 12 11 5 H 1S 0.85486 12 6 H 1S -0.01189 0.85486 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12251 2 1PX 0.00000 1.03453 3 1PY 0.00000 0.00000 1.13325 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12251 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03453 7 1PY 0.00000 1.13325 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85486 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85486 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 0.85486 12 6 H 1S 0.00000 0.85486 Gross orbital populations: 1 1 1 C 1S 1.12251 2 1PX 1.03453 3 1PY 1.13325 4 1PZ 1.00000 5 2 C 1S 1.12251 6 1PX 1.03453 7 1PY 1.13325 8 1PZ 1.00000 9 3 H 1S 0.85486 10 4 H 1S 0.85486 11 5 H 1S 0.85486 12 6 H 1S 0.85486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290283 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290283 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854859 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854858 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854859 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854858 Mulliken charges: 1 1 C -0.290283 2 C -0.290283 3 H 0.145141 4 H 0.145142 5 H 0.145141 6 H 0.145142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.290283 2 C -0.290283 3 H 0.145141 4 H 0.145142 5 H 0.145141 6 H 0.145142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.740634873203D+01 E-N=-4.046175724407D+01 KE=-6.955624109267D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.980712 -0.952224 2 O -0.745982 -0.736763 3 O -0.587617 -0.549422 4 O -0.525606 -0.454187 5 O -0.440717 -0.438305 6 O -0.391248 -0.346912 7 V 0.044106 -0.210345 8 V 0.198608 -0.206154 9 V 0.208561 -0.149839 10 V 0.230613 -0.172985 11 V 0.233545 -0.194873 12 V 0.236889 -0.161712 Total kinetic energy from orbitals=-6.955624109267D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 20.716 0.000 8.220 0.000 0.000 2.152 Calling FoFJK, ICntrl= 100147 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 -0.007134307 0.000004534 -0.000001993 2 6 0.007134307 -0.000004534 0.000000865 3 1 0.003105142 -0.008419116 0.000000874 4 1 0.003107033 0.008417847 0.000000479 5 1 -0.003105142 0.008419116 0.000000390 6 1 -0.003107033 -0.008417847 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419116 RMS 0.004852669 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008761760 RMS 0.004686602 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79024 R2 0.03106 0.26083 R3 0.03105 0.01177 0.26083 R4 0.03106 0.00112 0.00102 0.26083 R5 0.03105 0.00102 0.00112 0.01177 0.26083 A1 0.01660 0.01871 -0.02017 0.00204 -0.00139 A2 0.01659 -0.02017 0.01871 -0.00139 0.00204 A3 -0.03319 0.00146 0.00146 -0.00065 -0.00065 A4 0.01660 0.00204 -0.00139 0.01871 -0.02017 A5 0.01659 -0.00139 0.00204 -0.02017 0.01871 A6 -0.03319 -0.00065 -0.00065 0.00146 0.00146 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 0.07359 A2 -0.04413 0.07358 A3 -0.02945 -0.02945 0.05891 A4 0.00325 -0.00182 -0.00143 0.07359 A5 -0.00182 0.00325 -0.00143 -0.04413 0.07358 A6 -0.00143 -0.00143 0.00285 -0.02945 -0.02945 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 0.05891 D1 0.00000 0.03291 D2 0.00000 0.00523 0.02455 D3 0.00000 0.00523 -0.01410 0.02455 D4 0.00000 -0.02246 0.00523 0.00523 0.03291 ITU= 0 Eigenvalues --- 0.02091 0.03865 0.05537 0.08401 0.08771 Eigenvalues --- 0.10399 0.10993 0.25762 0.26201 0.26773 Eigenvalues --- 0.27054 0.80218 RFO step: Lambda=-1.33855247D-03 EMin= 2.09053706D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02201831 RMS(Int)= 0.00020936 Iteration 2 RMS(Cart)= 0.00023305 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00092 0.00000 0.00278 0.00278 2.50840 R2 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 R3 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 R4 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 R5 2.07542 -0.00876 0.00000 -0.03193 -0.03193 2.04349 A1 2.14180 0.00134 0.00000 0.01351 0.01351 2.15531 A2 2.14183 0.00134 0.00000 0.01347 0.01347 2.15531 A3 1.99956 -0.00268 0.00000 -0.02698 -0.02698 1.97257 A4 2.14180 0.00134 0.00000 0.01351 0.01351 2.15531 A5 2.14183 0.00134 0.00000 0.01347 0.01347 2.15531 A6 1.99956 -0.00268 0.00000 -0.02698 -0.02698 1.97257 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 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 0.008762 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.041925 0.001800 NO RMS Displacement 0.021973 0.001200 NO Predicted change in Energy=-6.734724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652729 -1.178211 -0.000006 2 6 0 1.980117 -1.178225 0.000001 3 1 0 0.056051 -0.276362 0.000007 4 1 0 0.056031 -2.080046 -0.000025 5 1 0 2.576795 -2.080074 -0.000013 6 1 0 2.576815 -0.276389 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327388 0.000000 3 H 1.081368 2.124944 0.000000 4 H 1.081368 2.124944 1.803685 0.000000 5 H 2.124944 1.081368 3.099601 2.520764 0.000000 6 H 2.124944 1.081368 2.520764 3.099602 1.803685 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.663694 0.000000 0.000003 2 6 0 0.663694 0.000000 -0.000003 3 1 0 -1.260382 -0.901842 -0.000009 4 1 0 -1.260382 0.901842 0.000023 5 1 0 1.260382 0.901842 0.000010 6 1 0 1.260382 -0.901842 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1383971 29.7706785 24.9514857 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4991845136 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ethene_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251115477508E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 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 0.000148847 0.000000036 -0.000000089 2 6 -0.000148847 -0.000000036 0.000000041 3 1 -0.000094202 0.000135438 0.000000050 4 1 -0.000094155 -0.000135421 0.000000008 5 1 0.000094202 -0.000135438 0.000000011 6 1 0.000094155 0.000135421 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148847 RMS 0.000092242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164932 RMS 0.000085801 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.64D-04 DEPred=-6.73D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 5.0454D-01 2.3755D-01 Trust test= 9.86D-01 RLast= 7.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79018 R2 0.03128 0.26231 R3 0.03128 0.01325 0.26231 R4 0.03128 0.00260 0.00250 0.26231 R5 0.03128 0.00250 0.00260 0.01325 0.26231 A1 0.01655 0.01859 -0.02029 0.00192 -0.00151 A2 0.01655 -0.02029 0.01859 -0.00151 0.00192 A3 -0.03310 0.00170 0.00170 -0.00041 -0.00041 A4 0.01655 0.00192 -0.00151 0.01859 -0.02029 A5 0.01655 -0.00151 0.00192 -0.02029 0.01859 A6 -0.03310 -0.00041 -0.00041 0.00170 0.00170 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 0.07359 A2 -0.04413 0.07359 A3 -0.02946 -0.02946 0.05892 A4 0.00325 -0.00182 -0.00143 0.07359 A5 -0.00182 0.00325 -0.00143 -0.04413 0.07359 A6 -0.00143 -0.00143 0.00286 -0.02946 -0.02946 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 0.05892 D1 0.00000 0.03291 D2 0.00000 0.00523 0.02455 D3 0.00000 0.00523 -0.01410 0.02455 D4 0.00000 -0.02246 0.00523 0.00523 0.03291 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02091 0.03865 0.05537 0.08401 0.08770 Eigenvalues --- 0.10399 0.10993 0.25762 0.26201 0.27054 Eigenvalues --- 0.27353 0.80227 RFO step: Lambda=-8.47564822D-08 EMin= 2.09053706D-02 Quartic linear search produced a step of -0.01479. Iteration 1 RMS(Cart)= 0.00029894 RMS(Int)= 0.00000001 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 2.50840 0.00004 -0.00004 -0.00002 -0.00006 2.50834 R2 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 R3 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 R4 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 R5 2.04349 0.00016 0.00047 0.00011 0.00059 2.04408 A1 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A2 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A3 1.97257 -0.00001 0.00040 -0.00051 -0.00011 1.97246 A4 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A5 2.15531 0.00000 -0.00020 0.00026 0.00006 2.15536 A6 1.97257 -0.00001 0.00040 -0.00051 -0.00011 1.97246 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 0.000165 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.955972D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0814 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0814 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 123.4899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4899 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0202 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4899 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4899 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0202 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652729 -1.178211 -0.000006 2 6 0 1.980117 -1.178225 0.000001 3 1 0 0.056051 -0.276362 0.000007 4 1 0 0.056031 -2.080046 -0.000025 5 1 0 2.576795 -2.080074 -0.000013 6 1 0 2.576815 -0.276389 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327388 0.000000 3 H 1.081368 2.124944 0.000000 4 H 1.081368 2.124944 1.803685 0.000000 5 H 2.124944 1.081368 3.099601 2.520764 0.000000 6 H 2.124944 1.081368 2.520764 3.099602 1.803685 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.663694 0.000000 0.000003 2 6 0 0.663694 0.000000 -0.000003 3 1 0 -1.260382 -0.901842 -0.000009 4 1 0 -1.260382 0.901842 0.000023 5 1 0 1.260382 0.901842 0.000010 6 1 0 1.260382 -0.901842 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1383971 29.7706785 24.9514857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98731 -0.75713 -0.58867 -0.53155 -0.44271 Alpha occ. eigenvalues -- -0.39230 Alpha virt. eigenvalues -- 0.04252 0.20075 0.21094 0.23166 0.23864 Alpha virt. eigenvalues -- 0.23918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98731 -0.75713 -0.58867 -0.53155 -0.44271 1 1 C 1S 0.60026 0.44483 0.00000 0.00211 0.00000 2 1PX 0.18409 -0.32482 0.00000 0.61370 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50518 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 5 2 C 1S 0.60026 -0.44483 0.00000 0.00211 0.00000 6 1PX -0.18409 -0.32482 0.00000 -0.61370 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50518 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 9 3 H 1S 0.22999 0.31354 -0.30516 -0.24836 -0.34985 10 4 H 1S 0.22999 0.31354 0.30516 -0.24837 0.34985 11 5 H 1S 0.22999 -0.31354 0.30516 -0.24836 -0.34985 12 6 H 1S 0.22999 -0.31354 -0.30516 -0.24837 0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39230 0.04252 0.20075 0.21094 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 0.06116 0.54624 2 1PX 0.00000 0.00000 0.00000 0.59614 0.19777 3 1PY -0.00001 -0.00001 0.43157 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.06116 -0.54624 6 1PX 0.00000 0.00000 0.00000 0.59614 0.19777 7 1PY -0.00001 0.00001 0.43157 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39607 0.26540 -0.28505 10 4 H 1S 0.00000 0.00000 -0.39607 0.26541 -0.28505 11 5 H 1S 0.00000 0.00000 -0.39607 -0.26540 0.28505 12 6 H 1S 0.00000 0.00000 0.39607 -0.26541 0.28505 11 12 V V Eigenvalues -- 0.23864 0.23918 1 1 C 1S 0.00000 0.37373 2 1PX 0.00000 -0.29914 3 1PY 0.49476 0.00000 4 1PZ 0.00001 0.00000 5 2 C 1S 0.00000 0.37373 6 1PX 0.00000 0.29914 7 1PY -0.49476 0.00000 8 1PZ -0.00001 0.00000 9 3 H 1S 0.35721 -0.36800 10 4 H 1S -0.35722 -0.36799 11 5 H 1S 0.35721 -0.36800 12 6 H 1S -0.35722 -0.36799 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11640 2 1PX -0.06538 1.03205 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32489 0.51258 0.00000 0.00000 1.11640 6 1PX -0.51258 -0.61001 0.00000 0.00001 0.06538 7 1PY 0.00000 0.00000 0.11708 -0.00002 0.00000 8 1PZ 0.00000 0.00001 -0.00002 1.00000 0.00000 9 3 H 1S 0.55401 -0.42385 -0.69534 -0.00001 -0.00388 10 4 H 1S 0.55401 -0.42385 0.69534 0.00001 -0.00388 11 5 H 1S -0.00388 -0.01647 -0.01161 0.00000 0.55401 12 6 H 1S -0.00388 -0.01647 0.01161 0.00000 0.55401 6 7 8 9 10 6 1PX 1.03205 7 1PY 0.00000 1.13792 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01647 0.01161 0.00000 0.85682 10 4 H 1S 0.01647 -0.01161 0.00000 -0.00526 0.85682 11 5 H 1S 0.42385 0.69534 0.00001 0.09109 -0.02599 12 6 H 1S 0.42385 -0.69534 -0.00001 -0.02599 0.09109 11 12 11 5 H 1S 0.85682 12 6 H 1S -0.00526 0.85682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11640 2 1PX 0.00000 1.03205 3 1PY 0.00000 0.00000 1.13792 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11640 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03205 7 1PY 0.00000 1.13792 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85682 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85682 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 0.85682 12 6 H 1S 0.00000 0.85682 Gross orbital populations: 1 1 1 C 1S 1.11640 2 1PX 1.03205 3 1PY 1.13792 4 1PZ 1.00000 5 2 C 1S 1.11640 6 1PX 1.03205 7 1PY 1.13792 8 1PZ 1.00000 9 3 H 1S 0.85682 10 4 H 1S 0.85682 11 5 H 1S 0.85682 12 6 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286362 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856819 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856819 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856819 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856819 Mulliken charges: 1 1 C -0.286362 2 C -0.286362 3 H 0.143181 4 H 0.143181 5 H 0.143181 6 H 0.143181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.749918451361D+01 E-N=-4.056300143441D+01 KE=-6.985817406319D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987313 -0.958344 2 O -0.757126 -0.745568 3 O -0.588672 -0.548052 4 O -0.531550 -0.456663 5 O -0.442707 -0.437498 6 O -0.392296 -0.346783 7 V 0.042518 -0.210569 8 V 0.200746 -0.203982 9 V 0.210940 -0.126750 10 V 0.231659 -0.191188 11 V 0.238638 -0.160068 12 V 0.239184 -0.189400 Total kinetic energy from orbitals=-6.985817406319D+00 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C2H4|VRT114|22-Nov-2016|0 ||# opt=calcfc pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|C,0.6527292439,-1.1782105756,-0.0000 055837|C,1.9801174561,-1.1782250244,0.0000008107|H,0.0560514126,-0.276 3616205,0.0000070307|H,0.0560312917,-2.0800462618,-0.0000250016|H,2.57 67952875,-2.0800739794,-0.0000128076|H,2.5768154083,-0.2763893382,0.00 00205515||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251115|RMSD=2.813e- 009|RMSF=9.224e-005|Dipole=0.,0.,-0.0000002|PG=C01 [X(C2H4)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:25:16 2016.