Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5728. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\reactant2_optmin_ MO_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16054 -0.12573 0. H -0.62738 -1.05343 0. H -2.23054 -0.12573 0. C -0.48527 1.04925 0. H -1.01843 1.97696 0. H 0.58473 1.04925 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160542 -0.125725 0.000000 2 1 0 -0.627378 -1.053430 0.000000 3 1 0 -2.230542 -0.125725 0.000000 4 6 0 -0.485267 1.049252 0.000000 5 1 0 -1.018431 1.976957 0.000000 6 1 0 0.584733 1.049252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 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 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648703 29.8053186 24.7569805 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.280478426164 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 1.747091109784 2.298410045452 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 -1.753108237720 2.288011880683 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 -1.280478426164 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 -1.747091109784 -2.298410045452 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 1.753108237720 -2.288011880683 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 27.5016763427 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=884413. 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= 2 Cut=1.00D-07 Err=2.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.276508127778E-01 A.U. after 10 cycles NFock= 9 Conv=0.13D-08 -V/T= 1.0040 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=3.78D-02 Max=1.44D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=3.67D-03 Max=1.72D-02 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=2.81D-04 Max=1.19D-03 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=2.40D-05 Max=9.71D-05 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=2.33D-06 Max=7.17D-06 NDo= 12 LinEq1: Iter= 5 NonCon= 8 RMS=2.43D-07 Max=8.50D-07 NDo= 12 LinEq1: Iter= 6 NonCon= 5 RMS=2.60D-08 Max=6.78D-08 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.29D-09 Max=8.56D-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 -- -0.98672 -0.75235 -0.60012 -0.51938 -0.45522 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03710 0.20273 0.20969 0.23200 0.23657 Alpha virt. eigenvalues -- 0.24332 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98672 -0.75235 -0.60012 -0.51938 -0.45522 1 1 C 1S 0.59638 0.45410 0.00015 -0.00151 0.00064 2 1PX -0.00020 -0.00034 0.55453 0.00238 0.50611 3 1PY -0.18007 0.31559 0.00052 0.62150 -0.00351 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.23629 0.31188 0.30990 0.24092 0.34761 6 3 H 1S 0.23681 0.31133 -0.31058 0.23599 -0.35072 7 4 C 1S 0.59638 -0.45410 -0.00015 -0.00151 0.00064 8 1PX 0.00020 -0.00034 0.55453 -0.00238 -0.50611 9 1PY 0.18007 0.31559 0.00052 -0.62150 0.00351 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.23629 -0.31188 -0.30990 0.24092 0.34761 12 6 H 1S 0.23681 -0.31133 0.31058 0.23599 -0.35072 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.38745 0.03710 0.20273 0.20969 0.23200 1 1 C 1S 0.00000 0.00000 -0.13356 0.00146 0.52531 2 1PX 0.00000 0.00000 -0.01270 0.43854 -0.00431 3 1PY 0.00000 0.00000 0.62207 0.01647 -0.11469 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.20709 -0.40078 -0.32122 6 3 H 1S 0.00000 0.00000 -0.22834 0.38313 -0.32816 7 4 C 1S 0.00000 0.00000 0.13356 -0.00146 -0.52531 8 1PX 0.00000 0.00000 -0.01270 0.43854 -0.00431 9 1PY 0.00000 0.00000 0.62207 0.01647 -0.11469 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.20709 0.40078 0.32122 12 6 H 1S 0.00000 0.00000 0.22834 -0.38313 0.32816 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23657 0.24332 1 1 C 1S 0.37991 0.00155 2 1PX -0.00254 0.49380 3 1PY 0.28513 0.00201 4 1PZ 0.00000 0.00000 5 2 H 1S -0.36909 -0.35925 6 3 H 1S -0.37166 0.35650 7 4 C 1S 0.37991 0.00155 8 1PX 0.00254 -0.49380 9 1PY -0.28513 -0.00201 10 1PZ 0.00000 0.00000 11 5 H 1S -0.36909 -0.35925 12 6 H 1S -0.37166 0.35650 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12375 2 1PX 0.00026 1.12731 3 1PY 0.06997 -0.00017 1.03659 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.56490 0.69640 0.40909 0.00000 0.85604 6 3 H 1S 0.56395 -0.69864 0.40670 0.00000 -0.01651 7 4 C 1S 0.29892 0.00055 -0.50327 0.00000 -0.00178 8 1PX -0.00055 0.10269 0.00089 0.00000 -0.00943 9 1PY 0.50327 0.00089 -0.63820 0.00000 -0.01475 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00178 0.00943 0.01475 0.00000 0.08281 12 6 H 1S -0.00137 -0.00931 0.01433 0.00000 -0.01991 6 7 8 9 10 6 3 H 1S 0.85632 7 4 C 1S -0.00137 1.12375 8 1PX 0.00931 -0.00026 1.12731 9 1PY -0.01433 -0.06997 -0.00017 1.03659 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.01991 0.56490 -0.69640 -0.40909 0.00000 12 6 H 1S 0.08277 0.56395 0.69864 -0.40670 0.00000 11 12 11 5 H 1S 0.85604 12 6 H 1S -0.01651 0.85632 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12375 2 1PX 0.00000 1.12731 3 1PY 0.00000 0.00000 1.03659 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85604 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 0.85632 7 4 C 1S 0.00000 1.12375 8 1PX 0.00000 0.00000 1.12731 9 1PY 0.00000 0.00000 0.00000 1.03659 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 0.85604 12 6 H 1S 0.00000 0.85632 Gross orbital populations: 1 1 1 C 1S 1.12375 2 1PX 1.12731 3 1PY 1.03659 4 1PZ 1.00000 5 2 H 1S 0.85604 6 3 H 1S 0.85632 7 4 C 1S 1.12375 8 1PX 1.12731 9 1PY 1.03659 10 1PZ 1.00000 11 5 H 1S 0.85604 12 6 H 1S 0.85632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856038 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856038 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856316 Mulliken charges: 1 1 C -0.287646 2 H 0.143962 3 H 0.143684 4 C -0.287646 5 H 0.143962 6 H 0.143684 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 -0.287646 2 H 0.143962 3 H 0.143684 4 C -0.287646 5 H 0.143962 6 H 0.143684 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= 2.750167634265D+01 E-N=-4.056000427732D+01 KE=-6.985576533466D+00 Symmetry AG KE=-3.697708924462D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.868965112018D-01 Symmetry BU KE=-2.600971097802D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986724 -0.959098 2 (BU)--O -0.752349 -0.741516 3 (BU)--O -0.600115 -0.558970 4 (AG)--O -0.519378 -0.444155 5 (AG)--O -0.455221 -0.445602 6 (AU)--O -0.387448 -0.343448 7 (BG)--V 0.037099 -0.213763 8 (BU)--V 0.202728 -0.118603 9 (BU)--V 0.209686 -0.195492 10 (BU)--V 0.232003 -0.204214 11 (AG)--V 0.236572 -0.193282 12 (AG)--V 0.243317 -0.156823 Total kinetic energy from orbitals=-6.985576533466D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 7.842 0.013 20.949 0.000 0.000 2.237 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 0.019656081 0.035259345 0.000000000 2 1 -0.003659198 -0.007206458 0.000000000 3 1 -0.004679284 -0.007146454 0.000000000 4 6 -0.019656081 -0.035259345 0.000000000 5 1 0.003659198 0.007206458 0.000000000 6 1 0.004679284 0.007146454 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035259345 RMS 0.014015361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023765546 RMS 0.007797600 Search for a saddle point. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27736 R2 0.01215 0.27749 R3 0.03177 0.03196 0.69224 R4 0.00119 0.00116 0.03177 0.27736 R5 0.00116 0.00119 0.03196 0.01215 0.27749 A1 0.00114 0.00109 -0.03538 -0.00074 -0.00074 A2 0.01907 -0.02033 0.01753 0.00207 -0.00135 A3 -0.02021 0.01923 0.01784 -0.00133 0.00209 A4 0.00207 -0.00135 0.01753 0.01907 -0.02033 A5 -0.00133 0.00209 0.01784 -0.02021 0.01923 A6 -0.00074 -0.00074 -0.03538 0.00114 0.00109 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 0.05930 A2 -0.02950 0.07740 A3 -0.02981 -0.04791 0.07771 A4 -0.00154 0.00321 -0.00167 0.07740 A5 -0.00155 -0.00167 0.00322 -0.04791 0.07771 A6 0.00310 -0.00154 -0.00155 -0.02950 -0.02981 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 0.05930 D1 0.00000 0.03562 D2 0.00000 0.00508 0.02699 D3 0.00000 0.00508 -0.01678 0.02699 D4 0.00000 -0.02547 0.00514 0.00514 0.03574 ITU= 0 Eigenvalues --- 0.02043 0.04377 0.06115 0.08426 0.08714 Eigenvalues --- 0.11211 0.11790 0.27370 0.27776 0.28254 Eigenvalues --- 0.28728 0.70809 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 A4 1 0.50139 0.50000 0.50000 0.49860 0.00000 A5 A3 A2 R1 R2 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.042725703D-02 Lambda=-4.95729494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04898578 RMS(Int)= 0.00181660 Iteration 2 RMS(Cart)= 0.00185528 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.38D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00442 0.00000 0.02147 0.02147 2.04348 R2 2.02201 0.00468 0.00000 0.02156 0.02156 2.04357 R3 2.56096 -0.02377 0.00000 -0.05556 -0.05556 2.50539 R4 2.02201 0.00442 0.00000 0.02147 0.02147 2.04348 R5 2.02201 0.00468 0.00000 0.02156 0.02156 2.04357 A1 2.09241 -0.00938 0.00000 -0.11523 -0.11523 1.97719 A2 2.09836 0.00430 0.00000 0.05493 0.05493 2.15329 A3 2.09241 0.00507 0.00000 0.06030 0.06030 2.15271 A4 2.09836 0.00430 0.00000 0.05493 0.05493 2.15329 A5 2.09241 0.00507 0.00000 0.06030 0.06030 2.15271 A6 2.09241 -0.00938 0.00000 -0.11523 -0.11523 1.97719 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 0.023766 0.000450 NO RMS Force 0.007798 0.000300 NO Maximum Displacement 0.094907 0.001800 NO RMS Displacement 0.049467 0.001200 NO Predicted change in Energy=-2.589690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154111 -0.112464 0.000000 2 1 0 -0.669080 -1.078944 0.000000 3 1 0 -2.233657 -0.175948 0.000000 4 6 0 -0.491697 1.035990 0.000000 5 1 0 -0.976729 2.002471 0.000000 6 1 0 0.587848 1.099474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081360 0.000000 3 H 1.081411 1.806462 0.000000 4 C 1.325797 2.122360 2.122078 0.000000 5 H 2.122360 3.096735 2.515030 1.081360 0.000000 6 H 2.122078 2.515030 3.096384 1.081411 1.806462 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 0.662899 0.000000 2 1 0 0.903039 1.257761 0.000000 3 1 0 -0.903423 1.257269 0.000000 4 6 0 0.000000 -0.662899 0.000000 5 1 0 -0.903039 -1.257761 0.000000 6 1 0 0.903423 -1.257269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6647977 29.8664371 25.0062068 Standard basis: VSTO-6G (5D, 7F) 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 27.5085098363 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\reactant2_optmin_MO_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000543 Ang= 0.06 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=884413. 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=3.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251196555579E-01 A.U. after 9 cycles NFock= 8 Conv=0.16D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001036489 -0.001655781 0.000000000 2 1 -0.000229372 -0.000383800 0.000000000 3 1 -0.000215846 -0.000423075 0.000000000 4 6 0.001036489 0.001655781 0.000000000 5 1 0.000229372 0.000383800 0.000000000 6 1 0.000215846 0.000423075 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655781 RMS 0.000686490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873553 RMS 0.000789698 Search for a saddle point. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27721 R2 0.01200 0.27734 R3 0.03078 0.03096 0.70315 R4 0.00104 0.00101 0.03078 0.27721 R5 0.00101 0.00104 0.03096 0.01200 0.27734 A1 0.00164 0.00160 -0.02827 -0.00023 -0.00023 A2 0.01884 -0.02056 0.01409 0.00183 -0.00158 A3 -0.02048 0.01896 0.01418 -0.00160 0.00181 A4 0.00183 -0.00158 0.01409 0.01884 -0.02056 A5 -0.00160 0.00181 0.01418 -0.02048 0.01896 A6 -0.00023 -0.00023 -0.02827 0.00164 0.00160 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 0.05839 A2 -0.02911 0.07724 A3 -0.02928 -0.04813 0.07741 A4 -0.00116 0.00305 -0.00190 0.07724 A5 -0.00103 -0.00190 0.00292 -0.04813 0.07741 A6 0.00219 -0.00116 -0.00103 -0.02911 -0.02928 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 0.05839 D1 0.00000 0.03562 D2 0.00000 0.00508 0.02699 D3 0.00000 0.00508 -0.01678 0.02699 D4 0.00000 -0.02547 0.00514 0.00514 0.03574 ITU= 0 0 Eigenvalues --- 0.02043 0.04377 0.06115 0.08426 0.08670 Eigenvalues --- 0.11211 0.11789 0.27370 0.27775 0.28272 Eigenvalues --- 0.28728 0.71591 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 A2 1 -0.50139 -0.50000 -0.50000 -0.49860 0.00000 A1 A6 R2 A4 A5 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.042725703D-02 Lambda=-1.81251117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343693 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04348 0.00024 0.00000 0.00054 0.00054 2.04402 R2 2.04357 0.00024 0.00000 0.00045 0.00045 2.04402 R3 2.50539 0.00287 0.00000 0.00341 0.00341 2.50881 R4 2.04348 0.00024 0.00000 0.00054 0.00054 2.04402 R5 2.04357 0.00024 0.00000 0.00045 0.00045 2.04402 A1 1.97719 -0.00054 0.00000 -0.00485 -0.00485 1.97234 A2 2.15329 0.00023 0.00000 0.00216 0.00216 2.15544 A3 2.15271 0.00030 0.00000 0.00269 0.00269 2.15540 A4 2.15329 0.00023 0.00000 0.00216 0.00216 2.15544 A5 2.15271 0.00030 0.00000 0.00269 0.00269 2.15540 A6 1.97719 -0.00054 0.00000 -0.00485 -0.00485 1.97234 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 0.002874 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.006560 0.001800 NO RMS Displacement 0.003437 0.001200 NO Predicted change in Energy=-9.062556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154658 -0.113191 0.000000 2 1 0 -0.671743 -1.081053 0.000000 3 1 0 -2.234278 -0.179419 0.000000 4 6 0 -0.491151 1.036718 0.000000 5 1 0 -0.974065 2.004579 0.000000 6 1 0 0.588469 1.102946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081647 0.000000 3 H 1.081650 1.804012 0.000000 4 C 1.327604 2.125457 2.125437 0.000000 5 H 2.125457 3.100407 2.521505 1.081647 0.000000 6 H 2.125437 2.521505 3.100381 1.081650 1.804012 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 0.663802 0.000000 2 1 0 0.901993 1.260769 0.000000 3 1 0 -0.902019 1.260735 0.000000 4 6 0 0.000000 -0.663802 0.000000 5 1 0 -0.901993 -1.260769 0.000000 6 1 0 0.902019 -1.260735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0825320 29.7580538 24.9411535 Standard basis: VSTO-6G (5D, 7F) 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 27.4962009211 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\reactant2_optmin_MO_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 Ang= 0.01 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=884413. 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=3.36D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251114487380E-01 A.U. after 7 cycles NFock= 6 Conv=0.17D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164433 0.000294263 0.000000000 2 1 0.000020002 0.000009937 0.000000000 3 1 -0.000001615 0.000020012 0.000000000 4 6 -0.000164433 -0.000294263 0.000000000 5 1 -0.000020002 -0.000009937 0.000000000 6 1 0.000001615 -0.000020012 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294263 RMS 0.000112808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372187 RMS 0.000096971 Search for a saddle point. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27715 R2 0.01195 0.27730 R3 0.03238 0.03228 0.74179 R4 0.00098 0.00095 0.03238 0.27715 R5 0.00095 0.00100 0.03228 0.01195 0.27730 A1 0.00201 0.00193 -0.04454 0.00013 0.00010 A2 0.01869 -0.02069 0.02165 0.00169 -0.00171 A3 -0.02070 0.01876 0.02289 -0.00183 0.00161 A4 0.00169 -0.00171 0.02165 0.01869 -0.02069 A5 -0.00183 0.00161 0.02289 -0.02070 0.01876 A6 0.00013 0.00010 -0.04454 0.00201 0.00193 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 0.05663 A2 -0.02852 0.07707 A3 -0.02811 -0.04855 0.07666 A4 -0.00057 0.00288 -0.00231 0.07707 A5 0.00014 -0.00231 0.00217 -0.04855 0.07666 A6 0.00043 -0.00057 0.00014 -0.02852 -0.02811 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 0.05663 D1 0.00000 0.03562 D2 0.00000 0.00508 0.02699 D3 0.00000 0.00508 -0.01678 0.02699 D4 0.00000 -0.02547 0.00514 0.00514 0.03574 ITU= 0 0 0 Eigenvalues --- 0.02043 0.04377 0.06115 0.07603 0.08426 Eigenvalues --- 0.11211 0.11783 0.27370 0.27775 0.28300 Eigenvalues --- 0.28728 0.75944 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 A6 1 0.50139 0.50000 0.50000 0.49860 0.00000 A1 A3 A5 A4 A2 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.042725703D-02 Lambda=-1.92067423D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.44D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04402 0.00000 0.00000 0.00006 0.00006 2.04408 R2 2.04402 0.00000 0.00000 0.00005 0.00005 2.04408 R3 2.50881 -0.00037 0.00000 -0.00050 -0.00050 2.50831 R4 2.04402 0.00000 0.00000 0.00006 0.00006 2.04408 R5 2.04402 0.00000 0.00000 0.00005 0.00005 2.04408 A1 1.97234 0.00003 0.00000 0.00008 0.00008 1.97241 A2 2.15544 -0.00002 0.00000 -0.00006 -0.00006 2.15539 A3 2.15540 -0.00001 0.00000 -0.00002 -0.00002 2.15539 A4 2.15544 -0.00002 0.00000 -0.00006 -0.00006 2.15539 A5 2.15540 -0.00001 0.00000 -0.00002 -0.00002 2.15539 A6 1.97234 0.00003 0.00000 0.00008 0.00008 1.97241 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 0.000372 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-9.603371D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3276 -DE/DX = -0.0004 ! ! R4 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0066 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4979 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4956 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4979 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4956 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0066 -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 -1.154658 -0.113191 0.000000 2 1 0 -0.671743 -1.081053 0.000000 3 1 0 -2.234278 -0.179419 0.000000 4 6 0 -0.491151 1.036718 0.000000 5 1 0 -0.974065 2.004579 0.000000 6 1 0 0.588469 1.102946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081647 0.000000 3 H 1.081650 1.804012 0.000000 4 C 1.327604 2.125457 2.125437 0.000000 5 H 2.125457 3.100407 2.521505 1.081647 0.000000 6 H 2.125437 2.521505 3.100381 1.081650 1.804012 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 0.663802 0.000000 2 1 0 0.901993 1.260769 0.000000 3 1 0 -0.902019 1.260735 0.000000 4 6 0 0.000000 -0.663802 0.000000 5 1 0 -0.901993 -1.260769 0.000000 6 1 0 0.902019 -1.260735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0825320 29.7580538 24.9411535 ********************************************************************** 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 -- -0.98706 -0.75701 -0.58854 -0.53151 -0.44266 Alpha occ. eigenvalues -- -0.39222 Alpha virt. eigenvalues -- 0.04251 0.20069 0.21094 0.23157 0.23859 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98706 -0.75701 -0.58854 -0.53151 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 -0.00209 0.00000 2 1PX 0.00000 0.00000 0.56013 0.00001 0.50517 3 1PY -0.18410 0.32480 0.00000 0.61368 -0.00002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22995 0.31353 0.30516 0.24840 0.34985 6 3 H 1S 0.22995 0.31353 -0.30517 0.24838 -0.34986 7 4 C 1S 0.60029 -0.44486 0.00000 -0.00209 0.00000 8 1PX 0.00000 0.00000 0.56013 -0.00001 -0.50517 9 1PY 0.18410 0.32480 0.00000 -0.61368 0.00002 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22995 -0.31353 -0.30516 0.24840 0.34985 12 6 H 1S 0.22995 -0.31353 0.30517 0.24838 -0.34986 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39222 0.04251 0.20069 0.21094 0.23157 1 1 C 1S 0.00000 0.00000 0.00003 -0.06055 0.54629 2 1PX 0.00000 0.00000 0.43157 0.00005 -0.00002 3 1PY 0.00000 0.00000 -0.00008 0.59592 -0.19844 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39605 -0.26576 -0.28476 6 3 H 1S 0.00000 0.00000 0.39609 -0.26566 -0.28479 7 4 C 1S 0.00000 0.00000 -0.00003 0.06055 -0.54629 8 1PX 0.00000 0.00000 0.43157 0.00005 -0.00002 9 1PY 0.00000 0.00000 -0.00008 0.59592 -0.19844 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39605 0.26576 0.28476 12 6 H 1S 0.00000 0.00000 -0.39609 0.26566 0.28479 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23912 1 1 C 1S -0.00032 0.37369 2 1PX 0.49477 0.00042 3 1PY -0.00025 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35690 -0.36831 6 3 H 1S 0.35753 -0.36769 7 4 C 1S -0.00032 0.37369 8 1PX -0.49477 -0.00042 9 1PY 0.00025 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35690 -0.36831 12 6 H 1S 0.35753 -0.36769 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13789 3 1PY 0.06538 0.00000 1.03197 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55399 0.69534 0.42387 0.00000 0.85680 6 3 H 1S 0.55399 -0.69535 0.42386 0.00000 -0.00530 7 4 C 1S 0.32491 0.00000 -0.51258 0.00000 -0.00392 8 1PX 0.00000 0.11709 0.00001 0.00000 -0.01161 9 1PY 0.51258 0.00001 -0.61000 0.00000 -0.01653 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00392 0.01161 0.01653 0.00000 0.09109 12 6 H 1S -0.00392 -0.01161 0.01653 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85681 7 4 C 1S -0.00392 1.11652 8 1PX 0.01161 0.00000 1.13789 9 1PY -0.01653 -0.06538 0.00000 1.03197 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55399 -0.69534 -0.42387 0.00000 12 6 H 1S 0.09109 0.55399 0.69535 -0.42386 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00530 0.85681 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13789 3 1PY 0.00000 0.00000 1.03197 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 0.85681 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13789 9 1PY 0.00000 0.00000 0.00000 1.03197 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 0.85681 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13789 3 1PY 1.03197 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85681 7 4 C 1S 1.11652 8 1PX 1.13789 9 1PY 1.03197 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286388 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286388 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856807 Mulliken charges: 1 1 C -0.286388 2 H 0.143195 3 H 0.143193 4 C -0.286388 5 H 0.143195 6 H 0.143193 Sum of Mulliken charges = 0.00000 Mulliken 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= 2.749620092109D+01 E-N=-4.055906032640D+01 KE=-6.985110965988D+00 Symmetry AG KE=-3.704659884679D+00 Symmetry BG KE= 1.653244938657D-17 Symmetry AU KE=-6.935093309823D-01 Symmetry BU KE=-2.586941750327D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987060 -0.958137 2 (BU)--O -0.757010 -0.745496 3 (BU)--O -0.588541 -0.547975 4 (AG)--O -0.531514 -0.456692 5 (AG)--O -0.442657 -0.437501 6 (AU)--O -0.392222 -0.346755 7 (BG)--V 0.042514 -0.210592 8 (BU)--V 0.200688 -0.204039 9 (BU)--V 0.210938 -0.126895 10 (BU)--V 0.231572 -0.191163 11 (AG)--V 0.238586 -0.160119 12 (AG)--V 0.239118 -0.189461 Total kinetic energy from orbitals=-6.985110965988D+00 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C2H4|YTS15|17-Nov-2017|0|| # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.1546575292,-0.1 131914911,0.|H,-0.6717434619,-1.081052593,0.|H,-2.2342782741,-0.179419 2004,0.|C,-0.4911513708,1.0367181111,0.|H,-0.9740654381,2.004579213,0. |H,0.5884693741,1.1029458204,0.||Version=EM64W-G09RevD.01|State=1-AG|H F=0.0251114|RMSD=1.697e-009|RMSF=1.128e-004|Dipole=0.,0.,0.|PG=C02H [S GH(C2H4)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 18:55:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\reactant2_optmin_MO_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1546575292,-0.1131914911,0. H,0,-0.6717434619,-1.081052593,0. H,0,-2.2342782741,-0.1794192004,0. C,0,-0.4911513708,1.0367181111,0. H,0,-0.9740654381,2.004579213,0. H,0,0.5884693741,1.1029458204,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3276 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0066 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4979 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4956 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4979 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4956 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0066 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154658 -0.113191 0.000000 2 1 0 -0.671743 -1.081053 0.000000 3 1 0 -2.234278 -0.179419 0.000000 4 6 0 -0.491151 1.036718 0.000000 5 1 0 -0.974065 2.004579 0.000000 6 1 0 0.588469 1.102946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081647 0.000000 3 H 1.081650 1.804012 0.000000 4 C 1.327604 2.125457 2.125437 0.000000 5 H 2.125457 3.100407 2.521505 1.081647 0.000000 6 H 2.125437 2.521505 3.100381 1.081650 1.804012 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 0.663802 0.000000 2 1 0 0.901993 1.260769 0.000000 3 1 0 -0.902019 1.260735 0.000000 4 6 0 0.000000 -0.663802 0.000000 5 1 0 -0.901993 -1.260769 0.000000 6 1 0 0.902019 -1.260735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0825320 29.7580538 24.9411535 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254404034401 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 1.704519407899 2.382508900225 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 -1.704568435518 2.382444241481 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 -1.254404034401 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 -1.704519407899 -2.382508900225 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 1.704568435518 -2.382444241481 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 27.4962009211 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\reactant2_optmin_MO_2.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=884413. 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) = 0.251114487379E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=2.89D+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=8.34D-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=4.48D-05 Max=2.01D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.18D-06 Max=2.24D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.52D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.06D-09 Max=7.71D-09 NDo= 12 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 (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98706 -0.75701 -0.58854 -0.53151 -0.44266 Alpha occ. eigenvalues -- -0.39222 Alpha virt. eigenvalues -- 0.04251 0.20069 0.21094 0.23157 0.23859 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98706 -0.75701 -0.58854 -0.53151 -0.44266 1 1 C 1S 0.60029 0.44486 0.00000 -0.00209 0.00000 2 1PX 0.00000 0.00000 0.56013 0.00001 0.50517 3 1PY -0.18410 0.32480 0.00000 0.61368 -0.00002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22995 0.31353 0.30516 0.24840 0.34985 6 3 H 1S 0.22995 0.31353 -0.30517 0.24838 -0.34986 7 4 C 1S 0.60029 -0.44486 0.00000 -0.00209 0.00000 8 1PX 0.00000 0.00000 0.56013 -0.00001 -0.50517 9 1PY 0.18410 0.32480 0.00000 -0.61368 0.00002 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22995 -0.31353 -0.30516 0.24840 0.34985 12 6 H 1S 0.22995 -0.31353 0.30517 0.24838 -0.34986 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39222 0.04251 0.20069 0.21094 0.23157 1 1 C 1S 0.00000 0.00000 0.00003 -0.06055 0.54629 2 1PX 0.00000 0.00000 0.43157 0.00005 -0.00002 3 1PY 0.00000 0.00000 -0.00008 0.59592 -0.19844 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39605 -0.26576 -0.28476 6 3 H 1S 0.00000 0.00000 0.39609 -0.26566 -0.28479 7 4 C 1S 0.00000 0.00000 -0.00003 0.06055 -0.54629 8 1PX 0.00000 0.00000 0.43157 0.00005 -0.00002 9 1PY 0.00000 0.00000 -0.00008 0.59592 -0.19844 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39605 0.26576 0.28476 12 6 H 1S 0.00000 0.00000 -0.39609 0.26566 0.28479 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23859 0.23912 1 1 C 1S -0.00032 0.37369 2 1PX 0.49477 0.00042 3 1PY -0.00025 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35690 -0.36831 6 3 H 1S 0.35753 -0.36769 7 4 C 1S -0.00032 0.37369 8 1PX -0.49477 -0.00042 9 1PY 0.00025 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35690 -0.36831 12 6 H 1S 0.35753 -0.36769 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13789 3 1PY 0.06538 0.00000 1.03197 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55399 0.69534 0.42387 0.00000 0.85680 6 3 H 1S 0.55399 -0.69535 0.42386 0.00000 -0.00530 7 4 C 1S 0.32491 0.00000 -0.51258 0.00000 -0.00392 8 1PX 0.00000 0.11709 0.00001 0.00000 -0.01161 9 1PY 0.51258 0.00001 -0.61000 0.00000 -0.01653 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00392 0.01161 0.01653 0.00000 0.09109 12 6 H 1S -0.00392 -0.01161 0.01653 0.00000 -0.02600 6 7 8 9 10 6 3 H 1S 0.85681 7 4 C 1S -0.00392 1.11652 8 1PX 0.01161 0.00000 1.13789 9 1PY -0.01653 -0.06538 0.00000 1.03197 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02600 0.55399 -0.69534 -0.42387 0.00000 12 6 H 1S 0.09109 0.55399 0.69535 -0.42386 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00530 0.85681 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11652 2 1PX 0.00000 1.13789 3 1PY 0.00000 0.00000 1.03197 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 0.85681 7 4 C 1S 0.00000 1.11652 8 1PX 0.00000 0.00000 1.13789 9 1PY 0.00000 0.00000 0.00000 1.03197 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 0.85681 Gross orbital populations: 1 1 1 C 1S 1.11652 2 1PX 1.13789 3 1PY 1.03197 4 1PZ 1.00000 5 2 H 1S 0.85680 6 3 H 1S 0.85681 7 4 C 1S 1.11652 8 1PX 1.13789 9 1PY 1.03197 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286388 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286388 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856807 Mulliken charges: 1 1 C -0.286388 2 H 0.143195 3 H 0.143193 4 C -0.286388 5 H 0.143195 6 H 0.143193 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 -0.339228 2 H 0.169616 3 H 0.169612 4 C -0.339228 5 H 0.169616 6 H 0.169612 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= 2.749620092109D+01 E-N=-4.055906032702D+01 KE=-6.985110965863D+00 Symmetry AG KE=-3.704659884557D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.935093309823D-01 Symmetry BU KE=-2.586941750324D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987060 -0.958137 2 (BU)--O -0.757010 -0.745496 3 (BU)--O -0.588541 -0.547975 4 (AG)--O -0.531514 -0.456692 5 (AG)--O -0.442657 -0.437501 6 (AU)--O -0.392222 -0.346755 7 (BG)--V 0.042514 -0.210592 8 (BU)--V 0.200688 -0.204039 9 (BU)--V 0.210938 -0.126895 10 (BU)--V 0.231572 -0.191163 11 (AG)--V 0.238586 -0.160119 12 (AG)--V 0.239118 -0.189461 Total kinetic energy from orbitals=-6.985110965863D+00 Exact polarizability: 11.794 0.000 28.992 0.000 0.000 3.424 Approx polarizability: 7.617 0.000 20.781 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 --- -13.4663 -0.0004 -0.0002 -0.0001 18.4320 21.0702 Low frequencies --- 837.5546 868.8273 1048.7507 Diagonal vibrational polarizability: 1.2562381 0.8708707 3.3579585 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 -- 837.5546 868.8273 1048.7506 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4356 0.4482 0.9980 IR Inten -- 22.5184 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 -- 1067.7832 1131.3015 1323.6745 Red. masses -- 1.1607 1.5962 1.0103 Frc consts -- 0.7797 1.2037 1.0429 IR Inten -- 142.2684 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 -- 1333.6496 1776.5564 2709.0442 Red. masses -- 1.1038 7.6153 1.0829 Frc consts -- 1.1567 14.1610 4.6824 IR Inten -- 26.2447 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 -- 2742.9292 2783.7542 2788.6853 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8982 4.8230 4.8344 IR Inten -- 109.6981 0.0000 136.9121 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 -- 11.71282 60.64715 72.35997 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) 7.39479 1.42816 1.19699 Rotational constants (GHZ): 154.08253 29.75805 24.94115 Zero-point vibrational energy 122093.9 (Joules/Mol) 29.18115 (Kcal/Mol) Vibrational temperatures: 1205.05 1250.05 1508.92 1536.30 1627.69 (Kelvin) 1904.47 1918.82 2556.07 3897.71 3946.46 4005.20 4012.29 Zero-point correction= 0.046503 (Hartree/Particle) Thermal correction to Energy= 0.049567 Thermal correction to Enthalpy= 0.050511 Thermal correction to Gibbs Free Energy= 0.024986 Sum of electronic and zero-point Energies= 0.071615 Sum of electronic and thermal Energies= 0.074678 Sum of electronic and thermal Enthalpies= 0.075623 Sum of electronic and thermal Free Energies= 0.050097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.285 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.204 Vibrational 29.326 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.321566D-11 -11.492730 -26.462988 Total V=0 0.789179D+10 9.897176 22.789089 Vib (Bot) 0.429585D-21 -21.366951 -49.199224 Vib (V=0) 0.105427D+01 0.022954 0.052853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128322D+04 3.108302 7.157129 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164433 0.000294263 0.000000000 2 1 0.000020002 0.000009937 0.000000000 3 1 -0.000001615 0.000020012 0.000000000 4 6 -0.000164433 -0.000294263 0.000000000 5 1 -0.000020002 -0.000009937 0.000000000 6 1 0.000001615 -0.000020012 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294263 RMS 0.000112808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000372187 RMS 0.000096971 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27152 R2 0.01308 0.27151 R3 0.03149 0.03149 0.78677 R4 0.00117 0.00098 0.03149 0.27152 R5 0.00098 0.00117 0.03149 0.01308 0.27151 A1 0.00215 0.00215 -0.03311 -0.00064 -0.00064 A2 0.01854 -0.02069 0.01655 0.00207 -0.00143 A3 -0.02069 0.01854 0.01655 -0.00143 0.00207 A4 0.00207 -0.00143 0.01655 0.01854 -0.02069 A5 -0.00143 0.00207 0.01655 -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 0.05944 A2 -0.02972 0.07324 A3 -0.02972 -0.04352 0.07324 A4 -0.00138 0.00342 -0.00204 0.07324 A5 -0.00138 -0.00204 0.00342 -0.04352 0.07324 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 0.05944 D1 0.00000 0.03227 D2 0.00000 0.00523 0.02420 D3 0.00000 0.00523 -0.01374 0.02420 D4 0.00000 -0.02181 0.00523 0.00523 0.03227 ITU= 0 Eigenvalues --- 0.02092 0.03793 0.05408 0.08491 0.08828 Eigenvalues --- 0.10306 0.10994 0.26647 0.27091 0.27942 Eigenvalues --- 0.28256 0.79912 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D4 A2 1 0.50001 0.50000 0.50000 0.49999 0.00000 A3 R4 R5 R2 A5 1 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalue 1 is 2.09D-02 should be less than 0.000000 Eigenvector: D1 D3 D2 D4 A2 1 0.50001 0.50000 0.50000 0.49999 0.00000 A3 R4 R5 R2 A5 1 0.00000 0.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 23.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04402 0.00000 0.00000 0.00005 0.00005 2.04407 R2 2.04402 0.00000 0.00000 0.00005 0.00005 2.04407 R3 2.50881 -0.00037 0.00000 -0.00046 -0.00046 2.50835 R4 2.04402 0.00000 0.00000 0.00005 0.00005 2.04407 R5 2.04402 0.00000 0.00000 0.00005 0.00005 2.04407 A1 1.97234 0.00003 0.00000 0.00014 0.00014 1.97248 A2 2.15544 -0.00002 0.00000 -0.00009 -0.00009 2.15535 A3 2.15540 -0.00001 0.00000 -0.00005 -0.00005 2.15535 A4 2.15544 -0.00002 0.00000 -0.00009 -0.00009 2.15535 A5 2.15540 -0.00001 0.00000 -0.00005 -0.00005 2.15535 A6 1.97234 0.00003 0.00000 0.00014 0.00014 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 0.000372 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-9.250185D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3276 -DE/DX = -0.0004 ! ! R4 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0066 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4979 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4956 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4979 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4956 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0066 -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-270|Freq|RPM6|ZDO|C2H4|YTS15|17-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.1546575292,-0.1131914911,0.|H,-0.6717434619,-1 .081052593,0.|H,-2.2342782741,-0.1794192004,0.|C,-0.4911513708,1.03671 81111,0.|H,-0.9740654381,2.004579213,0.|H,0.5884693741,1.1029458204,0. ||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=1.240e-010|RMS F=1.128e-004|ZeroPoint=0.0465031|Thermal=0.049567|Dipole=0.,0.,0.|Dipo leDeriv=-0.3337011,0.0039626,0.,0.0039665,-0.3291248,0.,0.,0.,-0.35485 84,0.1064536,-0.0718988,0.,-0.0018898,0.2249657,0.,0.,0.,0.1774294,0.2 272476,0.0679357,0.,-0.0020772,0.1041586,0.,0.,0.,0.177429,-0.3337011, 0.0039626,0.,0.0039665,-0.3291248,0.,0.,0.,-0.3548584,0.1064536,-0.071 8988,0.,-0.0018898,0.2249657,0.,0.,0.,0.1774294,0.2272476,0.0679357,0. ,-0.0020772,0.1041586,0.,0.,0.,0.177429|Polar=16.0897659,7.4445319,24. 6963353,0.,0.,3.4239312|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C0 2H [SGH(C2H4)]|NImag=0||0.53416719,0.20692017,0.77338789,0.,0.,0.13156 444,-0.07548545,0.07867079,0.,0.08454239,0.07555371,-0.18468677,0.,-0. 08528464,0.23295657,0.,0.,-0.04341373,0.,0.,0.02303393,-0.22415776,-0. 01037718,0.,-0.01710489,0.00681782,0.,0.26969025,-0.00726065,-0.036012 93,0.,0.02012281,-0.00153329,0.,0.02172988,0.04780907,0.,0.,-0.0434143 2,0.,0.,0.00864225,0.,0.,0.02303378,-0.21437254,-0.24753601,0.,0.00809 977,0.00479379,0.,-0.02825126,-0.03247101,0.,0.53416719,-0.24753601,-0 .50054303,0.,-0.01145994,-0.04424721,0.,-0.01621782,-0.00789801,0.,0.2 0692017,0.77338789,0.,0.,-0.05710127,0.,0.,0.00618213,0.,0.,0.00618283 ,0.,0.,0.13156444,0.00809977,-0.01145994,0.,-0.00089108,-0.00118136,0. ,0.00083928,-0.00086768,0.,-0.07548545,0.07867079,0.,0.08454239,0.0047 9379,-0.04424721,0.,-0.00118136,-0.00242276,0.,-0.00069932,-0.00006650 ,0.,0.07555371,-0.18468677,0.,-0.08528464,0.23295657,0.,0.,0.00618213, 0.,0.,0.00997694,0.,0.,-0.00442156,0.,0.,-0.04341373,0.,0.,0.02303393, -0.02825126,-0.01621782,0.,0.00083928,-0.00069932,0.,-0.00101556,-0.00 125335,0.,-0.22415776,-0.01037718,0.,-0.01710489,0.00681782,0.,0.26969 025,-0.03247101,-0.00789801,0.,-0.00086768,-0.00006650,0.,-0.00125335, -0.00229833,0.,-0.00726065,-0.03601293,0.,0.02012281,-0.00153329,0.,0. 02172988,0.04780907,0.,0.,0.00618283,0.,0.,-0.00442156,0.,0.,0.0099769 8,0.,0.,-0.04341432,0.,0.,0.00864225,0.,0.,0.02303378||-0.00016443,-0. 00029426,0.,-0.00002000,-0.00000994,0.,0.00000161,-0.00002001,0.,0.000 16443,0.00029426,0.,0.00002000,0.00000994,0.,-0.00000161,0.00002001,0. |||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 18:55:13 2017.