Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12452. 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. 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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 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYIN G ALL AGAIN\reopt for jmol ethene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultrafin e 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; ---------------------------- reopt for jmol ethene jjr115 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66377 0. H 0.90205 1.26067 0. H -0.90209 1.26062 0. C 0. -0.66377 0. H 0.90207 -1.26065 0. H -0.90207 -1.26064 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) 1.3275 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) 113.0174 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.493 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4896 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4911 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0171 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 0.663773 0.000000 2 1 0 0.902051 1.260667 0.000000 3 1 0 -0.902085 1.260616 0.000000 4 6 0 0.000003 -0.663772 0.000000 5 1 0 0.902065 -1.260648 0.000000 6 1 0 -0.902067 -1.260637 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804136 0.000000 4 C 1.327545 2.125360 2.125331 0.000000 5 H 2.125350 2.521315 3.100279 1.081655 0.000000 6 H 2.125343 3.100293 2.521253 1.081655 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 -0.663773 0.000000 2 1 0 0.902051 -1.260667 0.000000 3 1 0 -0.902085 -1.260616 0.000000 4 6 0 0.000003 0.663772 0.000000 5 1 0 0.902065 1.260648 0.000000 6 1 0 -0.902067 1.260637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0616236 29.7616672 24.9431437 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000005669178 -1.254348711972 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 1.704629347896 -2.382314902335 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 -1.704693598584 -2.382218526302 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 0.000005669178 1.254347767109 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 1.704655804061 2.382279942402 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 -1.704659583514 2.382259155414 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 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 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 27.4965145545 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= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=4.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114027978E-01 A.U. after 10 cycles NFock= 9 Conv=0.17D-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=867411. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 18 RMS=3.82D-02 Max=1.56D-01 NDo= 18 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=3.65D-03 Max=1.71D-02 NDo= 21 LinEq1: Iter= 2 NonCon= 18 RMS=2.76D-04 Max=1.12D-03 NDo= 21 LinEq1: Iter= 3 NonCon= 18 RMS=2.73D-05 Max=1.04D-04 NDo= 21 LinEq1: Iter= 4 NonCon= 18 RMS=2.26D-06 Max=7.42D-06 NDo= 21 LinEq1: Iter= 5 NonCon= 16 RMS=2.28D-07 Max=7.40D-07 NDo= 21 LinEq1: Iter= 6 NonCon= 10 RMS=2.35D-08 Max=5.55D-08 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-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 -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39224 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00001 0.00206 0.00000 2 1PX 0.00000 0.00000 0.56013 0.00001 -0.50517 3 1PY 0.18413 -0.32481 -0.00001 0.61368 -0.00001 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22994 0.31353 0.30517 -0.24840 -0.34985 6 3 H 1S 0.22994 0.31352 -0.30517 -0.24839 0.34987 7 4 C 1S 0.60029 -0.44486 0.00001 0.00206 0.00000 8 1PX 0.00000 0.00000 0.56013 0.00002 0.50517 9 1PY -0.18413 -0.32481 0.00001 -0.61367 0.00001 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22994 -0.31353 0.30517 -0.24838 0.34986 12 6 H 1S 0.22994 -0.31352 -0.30516 -0.24840 -0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39224 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00001 0.06028 0.54632 2 1PX 0.00000 0.00000 0.43158 -0.00001 0.00003 3 1PY 0.00000 0.00000 0.00005 0.59582 0.19875 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39605 0.26589 -0.28466 6 3 H 1S 0.00000 0.00000 0.39609 0.26585 -0.28462 7 4 C 1S 0.00000 0.00000 -0.00002 -0.06028 -0.54631 8 1PX 0.00000 0.00000 0.43158 -0.00005 -0.00005 9 1PY 0.00000 0.00000 0.00005 0.59581 0.19876 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39608 -0.26582 0.28467 12 6 H 1S 0.00000 0.00000 0.39606 -0.26591 0.28459 11 12 V V Eigenvalues -- 0.23859 0.23911 1 1 C 1S -0.00031 0.37368 2 1PX 0.49478 0.00035 3 1PY 0.00017 -0.29916 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35693 -0.36826 6 3 H 1S 0.35748 -0.36774 7 4 C 1S -0.00021 0.37370 8 1PX -0.49478 -0.00034 9 1PY -0.00025 0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S 0.35745 -0.36777 12 6 H 1S -0.35697 -0.36825 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY -0.06540 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55400 0.69533 -0.42387 0.00000 0.85680 6 3 H 1S 0.55399 -0.69536 -0.42385 0.00000 -0.00532 7 4 C 1S 0.32490 0.00001 0.51258 0.00000 -0.00391 8 1PX 0.00000 0.11709 0.00000 0.00000 -0.01161 9 1PY -0.51258 -0.00001 -0.61000 0.00000 0.01652 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00391 -0.01161 -0.01652 0.00000 -0.02599 12 6 H 1S -0.00391 0.01161 -0.01652 0.00000 0.09110 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11652 8 1PX 0.01161 0.00000 1.13788 9 1PY 0.01652 0.06540 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.09110 0.55399 0.69534 0.42386 0.00000 12 6 H 1S -0.02600 0.55399 -0.69535 0.42386 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 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 0.85680 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03200 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 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13788 3 1PY 1.03200 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11652 8 1PX 1.13788 9 1PY 1.03200 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286400 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286399 2 H 0.143201 3 H 0.143199 4 C -0.286400 5 H 0.143200 6 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 4 C -0.000001 APT charges: 1 1 C -0.286399 2 H 0.143201 3 H 0.143199 4 C -0.286400 5 H 0.143200 6 H 0.143199 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 4 C -0.000001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749651455448D+01 E-N=-4.055957414177D+01 KE=-6.985149267951D+00 Symmetry A' KE=-6.291624965551D+00 Symmetry A" KE=-6.935243024009D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987092 -0.958160 2 O -0.756987 -0.745473 3 O -0.588569 -0.548002 4 O -0.531496 -0.456673 5 O -0.442662 -0.437505 6 O -0.392235 -0.346762 7 V 0.042522 -0.210585 8 V 0.200693 -0.204034 9 V 0.210930 -0.126955 10 V 0.231586 -0.191095 11 V 0.238591 -0.160114 12 V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985149267951D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.619 0.000 20.777 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 -0.000004118 -0.000257770 0.000000000 2 1 0.000003716 -0.000006048 0.000000000 3 1 -0.000001748 -0.000003524 0.000000000 4 6 0.000001838 0.000257586 0.000000000 5 1 0.000003336 0.000005106 0.000000000 6 1 -0.000003024 0.000004650 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257770 RMS 0.000085943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267342 RMS 0.000069124 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 0.27151 R3 0.03150 0.03150 0.78702 R4 0.00098 0.00117 0.03150 0.27151 R5 0.00117 0.00098 0.03150 0.01307 0.27151 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01854 -0.02069 0.01655 -0.00143 0.00207 A3 -0.02069 0.01855 0.01656 0.00207 -0.00143 A4 -0.00143 0.00207 0.01656 0.01854 -0.02069 A5 0.00207 -0.00143 0.01656 -0.02069 0.01854 A6 -0.00064 -0.00064 -0.03311 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 -0.02972 0.07325 A3 -0.02972 -0.04353 0.07325 A4 -0.00138 -0.00204 0.00342 0.07325 A5 -0.00138 0.00342 -0.00204 -0.04353 0.07325 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 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 0.02420 D2 0.00000 0.00523 0.03227 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01374 0.00523 0.00523 0.02420 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08491 0.08828 Eigenvalues --- 0.10308 0.10996 0.26648 0.27092 0.27941 Eigenvalues --- 0.28255 0.79937 RFO step: Lambda=-9.30816310D-08 EMin= 2.09183208D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R2 2.04404 0.00000 0.00000 0.00003 0.00003 2.04407 R3 2.50870 -0.00027 0.00000 -0.00035 -0.00035 2.50835 R4 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R5 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 1.97253 0.00001 0.00000 -0.00005 -0.00005 1.97248 A2 2.15536 -0.00001 0.00000 -0.00001 -0.00001 2.15535 A3 2.15530 0.00000 0.00000 0.00005 0.00005 2.15535 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15533 0.00000 0.00000 0.00003 0.00003 2.15535 A6 1.97252 0.00001 0.00000 -0.00004 -0.00004 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.654082D-08 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) 1.3275 -DE/DX = -0.0003 ! ! 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) 113.0174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.493 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4896 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4911 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 0.663773 0.000000 2 1 0 0.902051 1.260667 0.000000 3 1 0 -0.902085 1.260616 0.000000 4 6 0 0.000003 -0.663772 0.000000 5 1 0 0.902065 -1.260648 0.000000 6 1 0 -0.902067 -1.260637 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804136 0.000000 4 C 1.327545 2.125360 2.125331 0.000000 5 H 2.125350 2.521315 3.100279 1.081655 0.000000 6 H 2.125343 3.100293 2.521253 1.081655 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 -0.663773 0.000000 2 1 0 0.902051 -1.260667 0.000000 3 1 0 -0.902085 -1.260616 0.000000 4 6 0 0.000003 0.663772 0.000000 5 1 0 0.902065 1.260648 0.000000 6 1 0 -0.902067 1.260637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0616236 29.7616672 24.9431437 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C2H4|JJR115|19-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||reopt for jmol ethene jjr115||0,1|C,0.000003,0.663773,0. |H,0.902051,1.260667,0.|H,-0.902085,1.260616,0.|C,0.000003,-0.663772,0 .|H,0.902065,-1.260648,0.|H,-0.902067,-1.260637,0.||Version=EM64W-G09R evD.01|State=1-A'|HF=0.0251114|RMSD=1.703e-009|RMSF=8.594e-005|Dipole= -0.0000112,-0.0000004,0.|Polar=0.,0.,0.,0.,0.,0.|PG=CS [SG(C2H4)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 15:56:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reopt for jmol ethene.chk" ---------------------------- reopt for jmol ethene jjr115 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.000003,0.663773,0. H,0,0.902051,1.260667,0. H,0,-0.902085,1.260616,0. C,0,0.000003,-0.663772,0. H,0,0.902065,-1.260648,0. H,0,-0.902067,-1.260637,0. 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) 1.3275 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) 113.0174 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.493 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4896 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4911 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0171 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 0.663773 0.000000 2 1 0 0.902051 1.260667 0.000000 3 1 0 -0.902085 1.260616 0.000000 4 6 0 0.000003 -0.663772 0.000000 5 1 0 0.902065 -1.260648 0.000000 6 1 0 -0.902067 -1.260637 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.081658 1.804136 0.000000 4 C 1.327545 2.125360 2.125331 0.000000 5 H 2.125350 2.521315 3.100279 1.081655 0.000000 6 H 2.125343 3.100293 2.521253 1.081655 1.804132 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 -0.663773 0.000000 2 1 0 0.902051 -1.260667 0.000000 3 1 0 -0.902085 -1.260616 0.000000 4 6 0 0.000003 0.663772 0.000000 5 1 0 0.902065 1.260648 0.000000 6 1 0 -0.902067 1.260637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0616236 29.7616672 24.9431437 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000005669178 -1.254348711972 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 1.704629347896 -2.382314902335 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 -1.704693598584 -2.382218526302 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 0.000005669178 1.254347767109 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 1.704655804061 2.382279942402 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 -1.704659583514 2.382259155414 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 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 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 27.4965145545 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= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reopt for jmol ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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) = 0.251114027978E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-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=867423. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.89D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 20 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.18D-06 Max=2.24D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 Alpha occ. eigenvalues -- -0.39224 Alpha virt. eigenvalues -- 0.04252 0.20069 0.21093 0.23159 0.23859 Alpha virt. eigenvalues -- 0.23911 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98709 -0.75699 -0.58857 -0.53150 -0.44266 1 1 C 1S 0.60029 0.44486 0.00001 0.00206 0.00000 2 1PX 0.00000 0.00000 0.56013 0.00001 -0.50517 3 1PY 0.18413 -0.32481 -0.00001 0.61368 -0.00001 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22994 0.31353 0.30517 -0.24840 -0.34985 6 3 H 1S 0.22994 0.31352 -0.30517 -0.24839 0.34987 7 4 C 1S 0.60029 -0.44486 0.00001 0.00206 0.00000 8 1PX 0.00000 0.00000 0.56013 0.00002 0.50517 9 1PY -0.18413 -0.32481 0.00001 -0.61367 0.00001 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22994 -0.31353 0.30517 -0.24838 0.34986 12 6 H 1S 0.22994 -0.31352 -0.30516 -0.24840 -0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39224 0.04252 0.20069 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00001 0.06028 0.54632 2 1PX 0.00000 0.00000 0.43158 -0.00001 0.00003 3 1PY 0.00000 0.00000 0.00005 0.59582 0.19875 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39605 0.26589 -0.28466 6 3 H 1S 0.00000 0.00000 0.39609 0.26585 -0.28462 7 4 C 1S 0.00000 0.00000 -0.00002 -0.06028 -0.54631 8 1PX 0.00000 0.00000 0.43158 -0.00005 -0.00005 9 1PY 0.00000 0.00000 0.00005 0.59581 0.19876 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39608 -0.26582 0.28467 12 6 H 1S 0.00000 0.00000 0.39606 -0.26591 0.28459 11 12 V V Eigenvalues -- 0.23859 0.23911 1 1 C 1S -0.00031 0.37368 2 1PX 0.49478 0.00035 3 1PY 0.00017 -0.29916 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35693 -0.36826 6 3 H 1S 0.35748 -0.36774 7 4 C 1S -0.00021 0.37370 8 1PX -0.49478 -0.00034 9 1PY -0.00025 0.29917 10 1PZ 0.00000 0.00000 11 5 H 1S 0.35745 -0.36777 12 6 H 1S -0.35697 -0.36825 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY -0.06540 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55400 0.69533 -0.42387 0.00000 0.85680 6 3 H 1S 0.55399 -0.69536 -0.42385 0.00000 -0.00532 7 4 C 1S 0.32490 0.00001 0.51258 0.00000 -0.00391 8 1PX 0.00000 0.11709 0.00000 0.00000 -0.01161 9 1PY -0.51258 -0.00001 -0.61000 0.00000 0.01652 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00391 -0.01161 -0.01652 0.00000 -0.02599 12 6 H 1S -0.00391 0.01161 -0.01652 0.00000 0.09110 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00391 1.11652 8 1PX 0.01161 0.00000 1.13788 9 1PY 0.01652 0.06540 0.00000 1.03200 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.09110 0.55399 0.69534 0.42386 0.00000 12 6 H 1S -0.02600 0.55399 -0.69535 0.42386 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00532 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 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 0.85680 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03200 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 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13788 3 1PY 1.03200 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85680 7 4 C 1S 1.11652 8 1PX 1.13788 9 1PY 1.03200 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286400 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856801 Mulliken charges: 1 1 C -0.286399 2 H 0.143201 3 H 0.143199 4 C -0.286400 5 H 0.143200 6 H 0.143199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 4 C -0.000001 APT charges: 1 1 C -0.339231 2 H 0.169619 3 H 0.169612 4 C -0.339232 5 H 0.169616 6 H 0.169615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C -0.000001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749651455448D+01 E-N=-4.055957414015D+01 KE=-6.985149268184D+00 Symmetry A' KE=-6.291624965783D+00 Symmetry A" KE=-6.935243024009D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987092 -0.958160 2 O -0.756987 -0.745473 3 O -0.588569 -0.548002 4 O -0.531496 -0.456673 5 O -0.442662 -0.437505 6 O -0.392235 -0.346762 7 V 0.042522 -0.210585 8 V 0.200693 -0.204034 9 V 0.210930 -0.126955 10 V 0.231586 -0.191095 11 V 0.238591 -0.160114 12 V 0.239109 -0.189471 Total kinetic energy from orbitals=-6.985149268184D+00 Exact polarizability: 11.796 0.000 28.988 0.000 0.000 3.424 Approx polarizability: 7.619 0.000 20.777 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 --- -6.6352 -0.0004 -0.0001 -0.0001 15.6512 17.4439 Low frequencies --- 837.6262 868.8691 1048.7511 Diagonal vibrational polarizability: 1.2560690 0.8707488 3.3583468 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 -- 837.6262 868.8691 1048.7510 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4357 0.4483 0.9980 IR Inten -- 22.5165 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 A" A' A' Frequencies -- 1067.7777 1131.3381 1323.7025 Red. masses -- 1.1607 1.5962 1.0103 Frc consts -- 0.7797 1.2037 1.0430 IR Inten -- 142.2834 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 A' A' A' Frequencies -- 1333.6684 1776.8487 2709.0666 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1567 14.1664 4.6825 IR Inten -- 26.2408 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 A' A' A' Frequencies -- 2742.9658 2783.7238 2788.6555 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8984 4.8228 4.8343 IR Inten -- 109.7153 0.0000 136.8941 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 -- 11.71441 60.63979 72.35420 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 1. Rotational temperatures (Kelvin) 7.39378 1.42833 1.19708 Rotational constants (GHZ): 154.06162 29.76167 24.94314 Zero-point vibrational energy 122096.8 (Joules/Mol) 29.18184 (Kcal/Mol) Vibrational temperatures: 1205.16 1250.11 1508.92 1536.29 1627.74 (Kelvin) 1904.51 1918.85 2556.49 3897.74 3946.51 4005.15 4012.25 Zero-point correction= 0.046504 (Hartree/Particle) Thermal correction to Energy= 0.049568 Thermal correction to Enthalpy= 0.050512 Thermal correction to Gibbs Free Energy= 0.024333 Sum of electronic and zero-point Energies= 0.071616 Sum of electronic and thermal Energies= 0.074679 Sum of electronic and thermal Enthalpies= 0.075624 Sum of electronic and thermal Free Energies= 0.049444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.285 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.327 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.642356D-11 -11.192224 -25.771049 Total V=0 0.157829D+11 10.198187 23.482193 Vib (Bot) 0.429080D-21 -21.367462 -49.200399 Vib (V=0) 0.105426D+01 0.022949 0.052843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256636D+04 3.409317 7.850243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004118 -0.000257770 0.000000000 2 1 0.000003716 -0.000006048 0.000000000 3 1 -0.000001748 -0.000003524 0.000000000 4 6 0.000001838 0.000257586 0.000000000 5 1 0.000003336 0.000005106 0.000000000 6 1 -0.000003024 0.000004650 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257770 RMS 0.000085942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267342 RMS 0.000069124 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 0.27151 R3 0.03150 0.03150 0.78702 R4 0.00098 0.00117 0.03150 0.27151 R5 0.00117 0.00098 0.03150 0.01307 0.27151 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01854 -0.02069 0.01655 -0.00143 0.00207 A3 -0.02069 0.01855 0.01656 0.00207 -0.00143 A4 -0.00143 0.00207 0.01656 0.01854 -0.02069 A5 0.00207 -0.00143 0.01656 -0.02069 0.01854 A6 -0.00064 -0.00064 -0.03311 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 -0.02972 0.07325 A3 -0.02972 -0.04353 0.07325 A4 -0.00138 -0.00204 0.00342 0.07325 A5 -0.00138 0.00342 -0.00204 -0.04353 0.07325 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 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 0.02420 D2 0.00000 0.00523 0.03227 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01374 0.00523 0.00523 0.02420 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08491 0.08828 Eigenvalues --- 0.10308 0.10996 0.26648 0.27092 0.27941 Eigenvalues --- 0.28255 0.79937 Angle between quadratic step and forces= 19.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R2 2.04404 0.00000 0.00000 0.00003 0.00003 2.04407 R3 2.50870 -0.00027 0.00000 -0.00035 -0.00035 2.50835 R4 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R5 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 1.97253 0.00001 0.00000 -0.00005 -0.00005 1.97248 A2 2.15536 -0.00001 0.00000 -0.00001 -0.00001 2.15535 A3 2.15530 0.00000 0.00000 0.00005 0.00005 2.15535 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15533 0.00000 0.00000 0.00003 0.00003 2.15535 A6 1.97252 0.00001 0.00000 -0.00004 -0.00004 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.654076D-08 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) 1.3275 -DE/DX = -0.0003 ! ! 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) 113.0174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.493 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4896 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4911 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C2H4|JJR115|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||reopt for jmol ethene jjr115||0,1|C,0.000003,0.663773,0.|H,0.902051,1.26066 7,0.|H,-0.902085,1.260616,0.|C,0.000003,-0.663772,0.|H,0.902065,-1.260 648,0.|H,-0.902067,-1.260637,0.||Version=EM64W-G09RevD.01|State=1-A'|H F=0.0251114|RMSD=1.859e-010|RMSF=8.594e-005|ZeroPoint=0.0465042|Therma l=0.0495681|Dipole=-0.0000112,-0.0000004,0.|DipoleDeriv=-0.3360101,0.0 000034,0.,-0.0000038,-0.3268049,0.,0.,0.,-0.3548768,0.1680072,0.10477, 0.,0.0347626,0.1634095,0.,0.,0.,0.1774394,0.1680036,-0.1047689,0.,-0.0 347566,0.1633955,0.,0.,0.,0.1774377,-0.3360103,-0.0000047,0.,-0.000002 3,-0.3268075,0.,0.,0.,-0.3548775,0.1680049,-0.104769,0.,-0.0347594,0.1 634042,0.,0.,0.,0.1774392,0.1680053,0.1047692,0.,0.0347595,0.1634015,0 .,0.,0.,0.1774379|Polar=11.7962413,0.0000274,28.9880189,0.,0.,3.424029 3|HyperPolar=-0.0011614,0.0000182,0.0002577,0.0000463,0.,0.,0.,0.00004 39,-0.0000314,0.|PG=CS [SG(C2H4)]|NImag=0||0.41477395,0.00000646,0.892 99383,0.,0.,0.13153951,-0.16953505,-0.08740874,0.,0.19545806,-0.084296 77,-0.09063802,0.,0.10692331,0.12204391,0.,0.,-0.04341657,0.,0.,0.0230 3555,-0.16954328,0.08740247,0.,-0.02487167,0.00665354,0.,0.19546799,0. 08429122,-0.09062704,0.,-0.00665498,0.00624014,0.,-0.10691815,0.122034 18,0.,0.,-0.04341700,0.,0.,0.00863983,0.,0.,0.02303553,-0.07150943,0.0 0000023,0.,-0.00209227,-0.02912358,0.,-0.00209408,0.02912529,0.,0.4147 7355,-0.00000061,-0.64360095,0.,-0.01287164,-0.03406345,0.,0.01287415, -0.03406448,0.,-0.00000295,0.89299464,0.,0.,-0.05707702,0.,0.,0.006185 24,0.,0.,0.00618594,0.,0.,0.13153933,-0.00209295,0.01287259,0.,0.00129 157,-0.00008425,0.,-0.00025060,0.00007225,0.,-0.16953790,0.08740659,0. ,0.19546176,0.02912425,-0.03406373,0.,0.00008425,-0.00051940,0.,0.0000 7230,-0.00306320,0.,0.08429484,-0.09063413,0.,-0.10692161,0.12204035,0 .,0.,0.00618563,0.,0.,-0.00442062,0.,0.,0.00997654,0.,0.,-0.04341695,0 .,0.,0.02303545,-0.00209330,-0.01287302,0.,-0.00025061,-0.00007223,0., 0.00129166,0.00008435,0.,-0.16953992,-0.08740555,0.,-0.02487186,-0.006 65404,0.,0.19546405,-0.02912454,-0.03406414,0.,-0.00007218,-0.00306316 ,0.,-0.00008434,-0.00051957,0.,-0.08429383,-0.09063168,0.,0.00665440,0 .00624013,0.,0.10692052,0.12203844,0.,0.,0.00618552,0.,0.,0.00997653,0 .,0.,-0.00442089,0.,0.,-0.04341646,0.,0.,0.00863990,0.,0.,0.02303536|| 0.00000412,0.00025777,0.,-0.00000372,0.00000605,0.,0.00000175,0.000003 52,0.,-0.00000184,-0.00025759,0.,-0.00000334,-0.00000511,0.,0.00000302 ,-0.00000465,0.|||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 15:56:29 2018.