Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1228. 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 11-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\ETHYLENE1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34512 1.37559 0. C -1.0526 1.02588 0. H -3.11562 0.60884 0. H -0.2821 1.79264 0. H -2.6239 2.42624 0. H -0.77382 -0.02476 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.339 estimate D2E/DX2 ! ! R2 R(1,3) 1.087 estimate D2E/DX2 ! ! R3 R(1,5) 1.087 estimate D2E/DX2 ! ! R4 R(2,4) 1.087 estimate D2E/DX2 ! ! R5 R(2,6) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,6) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.345122 1.375593 0.000000 2 6 0 -1.052596 1.025885 0.000000 3 1 0 -3.115618 0.608843 0.000000 4 1 0 -0.282100 1.792635 0.000000 5 1 0 -2.623900 2.426237 0.000000 6 1 0 -0.773818 -0.024759 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339000 0.000000 3 H 1.087000 2.104752 0.000000 4 H 2.104752 1.087000 3.070860 0.000000 5 H 1.087000 2.104752 1.882739 2.426000 0.000000 6 H 2.104752 1.087000 2.426000 1.882739 3.070860 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.669500 2 6 0 0.000000 0.000000 -0.669500 3 1 0 0.000000 0.941370 1.213000 4 1 0 0.000000 -0.941370 -1.213000 5 1 0 0.000000 -0.941370 1.213000 6 1 0 0.000000 0.941370 -1.213000 --------------------------------------------------------------------- Rotational constants (GHZ): 141.4658806 30.2820604 24.9428221 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4643519163 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) 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=884450. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=4.79D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.272009647816E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B1U) (B2U) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98516 -0.74305 -0.59856 -0.51706 -0.44989 Alpha occ. eigenvalues -- -0.38957 Alpha virt. eigenvalues -- 0.04086 0.20365 0.20578 0.23162 0.23200 Alpha virt. eigenvalues -- 0.24099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.291915 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854042 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854042 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854042 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854042 Mulliken charges: 1 1 C -0.291915 2 C -0.291915 3 H 0.145958 4 H 0.145958 5 H 0.145958 6 H 0.145958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.746435191627D+01 E-N=-4.054157516986D+01 KE=-6.966156524739D+00 Symmetry AG KE=-2.802172000933D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.872829071041D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.467584214298D+00 Symmetry B2U KE=-1.118385571138D+00 Symmetry B3U KE=-6.907318312661D-01 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 0.014899393 -0.004031209 0.000000000 2 6 -0.014899393 0.004031209 0.000000000 3 1 -0.002884298 0.008101463 0.000000000 4 1 0.002884298 -0.008101463 0.000000000 5 1 -0.006575687 -0.005541951 0.000000000 6 1 0.006575687 0.005541951 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014899393 RMS 0.006550219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010650088 RMS 0.005328579 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57430 R2 0.00000 0.35162 R3 0.00000 0.00000 0.35162 R4 0.00000 0.00000 0.00000 0.35162 R5 0.00000 0.00000 0.00000 0.00000 0.35162 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.16000 D1 0.00000 0.02896 D2 0.00000 0.00000 0.02896 D3 0.00000 0.00000 0.00000 0.02896 D4 0.00000 0.00000 0.00000 0.00000 0.02896 ITU= 0 Eigenvalues --- 0.02896 0.02896 0.02896 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35162 0.35162 0.35162 Eigenvalues --- 0.35162 0.57430 RFO step: Lambda=-2.30383276D-03 EMin= 2.89566874D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03327973 RMS(Int)= 0.00058752 Iteration 2 RMS(Cart)= 0.00059303 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53034 -0.00563 0.00000 -0.00977 -0.00977 2.52057 R2 2.05413 -0.00367 0.00000 -0.01037 -0.01037 2.04376 R3 2.05413 -0.00367 0.00000 -0.01037 -0.01037 2.04376 R4 2.05413 -0.00367 0.00000 -0.01037 -0.01037 2.04376 R5 2.05413 -0.00367 0.00000 -0.01037 -0.01037 2.04376 A1 2.09440 0.00533 0.00000 0.03281 0.03281 2.12720 A2 2.09440 0.00533 0.00000 0.03281 0.03281 2.12720 A3 2.09440 -0.01065 0.00000 -0.06562 -0.06562 2.02878 A4 2.09440 0.00533 0.00000 0.03281 0.03281 2.12720 A5 2.09440 0.00533 0.00000 0.03281 0.03281 2.12720 A6 2.09440 -0.01065 0.00000 -0.06562 -0.06562 2.02878 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 0.010650 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.057141 0.001800 NO RMS Displacement 0.033269 0.001200 NO Predicted change in Energy=-1.167399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342626 1.374918 0.000000 2 6 0 -1.055092 1.026560 0.000000 3 1 0 -3.133844 0.637596 0.000000 4 1 0 -0.263874 1.763882 0.000000 5 1 0 -2.654138 2.410597 0.000000 6 1 0 -0.743580 -0.009118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333828 0.000000 3 H 1.081512 2.114830 0.000000 4 H 2.114830 1.081512 3.083058 0.000000 5 H 1.081512 2.114830 1.836749 2.476207 0.000000 6 H 2.114830 1.081512 2.476207 1.836749 3.083058 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666914 2 6 0 0.000000 0.000000 -0.666914 3 1 0 0.000000 0.918375 1.238103 4 1 0 0.000000 -0.918375 -1.238103 5 1 0 0.000000 -0.918375 1.238103 6 1 0 0.000000 0.918375 -1.238103 --------------------------------------------------------------------- Rotational constants (GHZ): 148.6388386 29.9853961 24.9517903 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4931921920 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\ETHYLENE1.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B1U) (B2U) (B1U) (AG) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884450. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=3.24D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.255439795529E-01 A.U. after 8 cycles NFock= 7 Conv=0.50D-08 -V/T= 1.0037 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 0.009070102 -0.002454025 0.000000000 2 6 -0.009070102 0.002454025 0.000000000 3 1 -0.002137900 0.002871045 0.000000000 4 1 0.002137900 -0.002871045 0.000000000 5 1 -0.003293866 -0.001401416 0.000000000 6 1 0.003293866 0.001401416 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009070102 RMS 0.003557715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004847706 RMS 0.002385036 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-03 DEPred=-1.17D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4783D-01 Trust test= 1.42D+00 RLast= 1.16D-01 DXMaxT set to 3.48D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56312 R2 -0.00429 0.35405 R3 -0.00429 0.00243 0.35405 R4 -0.00429 0.00243 0.00243 0.35405 R5 -0.00429 0.00243 0.00243 0.00243 0.35405 A1 0.00879 0.00109 0.00109 0.00109 0.00109 A2 0.00879 0.00109 0.00109 0.00109 0.00109 A3 -0.01757 -0.00218 -0.00218 -0.00218 -0.00218 A4 0.00879 0.00109 0.00109 0.00109 0.00109 A5 0.00879 0.00109 0.00109 0.00109 0.00109 A6 -0.01757 -0.00218 -0.00218 -0.00218 -0.00218 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 0.15437 A2 -0.00563 0.15437 A3 0.01126 0.01126 0.13747 A4 -0.00563 -0.00563 0.01126 0.15437 A5 -0.00563 -0.00563 0.01126 -0.00563 0.15437 A6 0.01126 0.01126 -0.02253 0.01126 0.01126 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 0.13747 D1 0.00000 0.02896 D2 0.00000 0.00000 0.02896 D3 0.00000 0.00000 0.00000 0.02896 D4 0.00000 0.00000 0.00000 0.00000 0.02896 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02896 0.02896 0.02896 0.09022 0.16000 Eigenvalues --- 0.16000 0.16000 0.35162 0.35162 0.35162 Eigenvalues --- 0.36127 0.56540 RFO step: Lambda=-6.33073962D-05 EMin= 2.89566874D-02 Quartic linear search produced a step of 0.76860. Iteration 1 RMS(Cart)= 0.02629612 RMS(Int)= 0.00038995 Iteration 2 RMS(Cart)= 0.00039061 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.92D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52057 -0.00377 -0.00751 -0.00432 -0.01183 2.50874 R2 2.04376 -0.00039 -0.00797 0.00578 -0.00219 2.04157 R3 2.04376 -0.00039 -0.00797 0.00578 -0.00219 2.04157 R4 2.04376 -0.00039 -0.00797 0.00578 -0.00219 2.04157 R5 2.04376 -0.00039 -0.00797 0.00578 -0.00219 2.04157 A1 2.12720 0.00242 0.02522 0.00194 0.02716 2.15437 A2 2.12720 0.00242 0.02522 0.00194 0.02716 2.15437 A3 2.02878 -0.00485 -0.05043 -0.00389 -0.05432 1.97445 A4 2.12720 0.00242 0.02522 0.00194 0.02716 2.15437 A5 2.12720 0.00242 0.02522 0.00194 0.02716 2.15437 A6 2.02878 -0.00485 -0.05043 -0.00389 -0.05432 1.97445 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 0.004848 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.046538 0.001800 NO RMS Displacement 0.026314 0.001200 NO Predicted change in Energy=-4.235292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339605 1.374101 0.000000 2 6 0 -1.058114 1.027378 0.000000 3 1 0 -3.149687 0.659305 0.000000 4 1 0 -0.248031 1.742174 0.000000 5 1 0 -2.678765 2.399838 0.000000 6 1 0 -0.718953 0.001641 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327568 0.000000 3 H 1.080355 2.123713 0.000000 4 H 2.123713 1.080355 3.097129 0.000000 5 H 1.080355 2.123713 1.803115 2.518132 0.000000 6 H 2.123713 1.080355 2.518132 1.803115 3.097129 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663784 2 6 0 0.000000 0.000000 -0.663784 3 1 0 0.000000 0.901557 1.259066 4 1 0 0.000000 -0.901557 -1.259066 5 1 0 0.000000 -0.901557 1.259066 6 1 0 0.000000 0.901557 -1.259066 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2358590 29.7891200 24.9669938 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5058995321 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\ETHYLENE1.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (AG) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884450. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=2.31D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251152928072E-01 A.U. after 8 cycles NFock= 7 Conv=0.19D-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 0.000744058 -0.000201314 0.000000000 2 6 -0.000744058 0.000201314 0.000000000 3 1 -0.000604358 -0.000372911 0.000000000 4 1 0.000604358 0.000372911 0.000000000 5 1 -0.000333884 0.000626764 0.000000000 6 1 0.000333884 -0.000626764 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744058 RMS 0.000422002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699895 RMS 0.000372400 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.29D-04 DEPred=-4.24D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 5.8498D-01 2.8480D-01 Trust test= 1.01D+00 RLast= 9.49D-02 DXMaxT set to 3.48D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56496 R2 -0.00103 0.35631 R3 -0.00103 0.00469 0.35631 R4 -0.00103 0.00469 0.00469 0.35631 R5 -0.00103 0.00469 0.00469 0.00469 0.35631 A1 0.00830 -0.00091 -0.00091 -0.00091 -0.00091 A2 0.00830 -0.00091 -0.00091 -0.00091 -0.00091 A3 -0.01660 0.00181 0.00181 0.00181 0.00181 A4 0.00830 -0.00091 -0.00091 -0.00091 -0.00091 A5 0.00830 -0.00091 -0.00091 -0.00091 -0.00091 A6 -0.01660 0.00181 0.00181 0.00181 0.00181 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 0.15413 A2 -0.00587 0.15413 A3 0.01174 0.01174 0.13652 A4 -0.00587 -0.00587 0.01174 0.15413 A5 -0.00587 -0.00587 0.01174 -0.00587 0.15413 A6 0.01174 0.01174 -0.02348 0.01174 0.01174 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 0.13652 D1 0.00000 0.02896 D2 0.00000 0.00000 0.02896 D3 0.00000 0.00000 0.00000 0.02896 D4 0.00000 0.00000 0.00000 0.00000 0.02896 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02896 0.02896 0.02896 0.08768 0.16000 Eigenvalues --- 0.16000 0.16000 0.35162 0.35162 0.35162 Eigenvalues --- 0.37049 0.56673 RFO step: Lambda=-5.96271750D-06 EMin= 2.89566874D-02 Quartic linear search produced a step of 0.02206. Iteration 1 RMS(Cart)= 0.00147510 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50874 0.00020 -0.00026 0.00046 0.00020 2.50894 R2 2.04157 0.00070 -0.00005 0.00197 0.00192 2.04349 R3 2.04157 0.00070 -0.00005 0.00197 0.00192 2.04349 R4 2.04157 0.00070 -0.00005 0.00197 0.00192 2.04349 R5 2.04157 0.00070 -0.00005 0.00197 0.00192 2.04349 A1 2.15437 0.00008 0.00060 0.00037 0.00097 2.15534 A2 2.15437 0.00008 0.00060 0.00037 0.00097 2.15534 A3 1.97445 -0.00016 -0.00120 -0.00074 -0.00194 1.97251 A4 2.15437 0.00008 0.00060 0.00037 0.00097 2.15534 A5 2.15437 0.00008 0.00060 0.00037 0.00097 2.15534 A6 1.97445 -0.00016 -0.00120 -0.00074 -0.00194 1.97251 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 0.000700 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.002846 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-3.183450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339655 1.374114 0.000000 2 6 0 -1.058063 1.027364 0.000000 3 1 0 -3.151193 0.659434 0.000000 4 1 0 -0.246525 1.742045 0.000000 5 1 0 -2.680130 2.400486 0.000000 6 1 0 -0.717588 0.000993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327673 0.000000 3 H 1.081370 2.125222 0.000000 4 H 2.125222 1.081370 3.099861 0.000000 5 H 1.081370 2.125222 1.803652 2.521107 0.000000 6 H 2.125222 1.081370 2.521107 1.803652 3.099861 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663837 2 6 0 0.000000 0.000000 -0.663837 3 1 0 0.000000 0.901826 1.260553 4 1 0 0.000000 -0.901826 -1.260553 5 1 0 0.000000 -0.901826 1.260553 6 1 0 0.000000 0.901826 -1.260553 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1439529 29.7596719 24.9438991 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4978091640 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\ETHYLENE1.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884450. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=7.57D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251116407337E-01 A.U. after 7 cycles NFock= 6 Conv=0.27D-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 0.000512008 -0.000138530 0.000000000 2 6 -0.000512008 0.000138530 0.000000000 3 1 -0.000101275 -0.000107112 0.000000000 4 1 0.000101275 0.000107112 0.000000000 5 1 -0.000033452 0.000143564 0.000000000 6 1 0.000033452 -0.000143564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512008 RMS 0.000189971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390846 RMS 0.000126481 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.65D-06 DEPred=-3.18D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-03 DXNew= 5.8498D-01 1.5315D-02 Trust test= 1.15D+00 RLast= 5.11D-03 DXMaxT set to 3.48D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61977 R2 0.03590 0.33603 R3 0.03590 -0.01558 0.33603 R4 0.03590 -0.01558 -0.01558 0.33603 R5 0.03590 -0.01558 -0.01558 -0.01558 0.33603 A1 0.01658 -0.00078 -0.00078 -0.00078 -0.00078 A2 0.01658 -0.00078 -0.00078 -0.00078 -0.00078 A3 -0.03316 0.00156 0.00156 0.00156 0.00156 A4 0.01658 -0.00078 -0.00078 -0.00078 -0.00078 A5 0.01658 -0.00078 -0.00078 -0.00078 -0.00078 A6 -0.03316 0.00156 0.00156 0.00156 0.00156 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 0.15471 A2 -0.00529 0.15471 A3 0.01058 0.01058 0.13885 A4 -0.00529 -0.00529 0.01058 0.15471 A5 -0.00529 -0.00529 0.01058 -0.00529 0.15471 A6 0.01058 0.01058 -0.02115 0.01058 0.01058 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 0.13885 D1 0.00000 0.02896 D2 0.00000 0.00000 0.02896 D3 0.00000 0.00000 0.00000 0.02896 D4 0.00000 0.00000 0.00000 0.00000 0.02896 ITU= 1 1 1 0 Eigenvalues --- 0.02896 0.02896 0.02896 0.08941 0.16000 Eigenvalues --- 0.16000 0.16000 0.27589 0.35162 0.35162 Eigenvalues --- 0.35162 0.64029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.88945620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17374 -0.17374 Iteration 1 RMS(Cart)= 0.00026943 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50894 -0.00039 0.00003 -0.00083 -0.00079 2.50815 R2 2.04349 0.00015 0.00033 0.00027 0.00061 2.04410 R3 2.04349 0.00015 0.00033 0.00027 0.00061 2.04410 R4 2.04349 0.00015 0.00033 0.00027 0.00061 2.04410 R5 2.04349 0.00015 0.00033 0.00027 0.00061 2.04410 A1 2.15534 -0.00001 0.00017 -0.00011 0.00006 2.15540 A2 2.15534 -0.00001 0.00017 -0.00011 0.00006 2.15540 A3 1.97251 0.00002 -0.00034 0.00022 -0.00012 1.97239 A4 2.15534 -0.00001 0.00017 -0.00011 0.00006 2.15540 A5 2.15534 -0.00001 0.00017 -0.00011 0.00006 2.15540 A6 1.97251 0.00002 -0.00034 0.00022 -0.00012 1.97239 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 0.000391 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-3.295874D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0814 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.4917 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4917 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.0167 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4917 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4917 -DE/DX = 0.0 ! ! A6 A(4,2,6) 113.0167 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339655 1.374114 0.000000 2 6 0 -1.058063 1.027364 0.000000 3 1 0 -3.151193 0.659434 0.000000 4 1 0 -0.246525 1.742045 0.000000 5 1 0 -2.680130 2.400486 0.000000 6 1 0 -0.717588 0.000993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327673 0.000000 3 H 1.081370 2.125222 0.000000 4 H 2.125222 1.081370 3.099861 0.000000 5 H 1.081370 2.125222 1.803652 2.521107 0.000000 6 H 2.125222 1.081370 2.521107 1.803652 3.099861 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663837 2 6 0 0.000000 0.000000 -0.663837 3 1 0 0.000000 0.901826 1.260553 4 1 0 0.000000 -0.901826 -1.260553 5 1 0 0.000000 -0.901826 1.260553 6 1 0 0.000000 0.901826 -1.260553 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1439529 29.7596719 24.9438991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75714 -0.58862 -0.53154 -0.44273 Alpha occ. eigenvalues -- -0.39223 Alpha virt. eigenvalues -- 0.04248 0.20075 0.21093 0.23161 0.23863 Alpha virt. eigenvalues -- 0.23918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286342 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286342 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856829 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856829 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856829 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856829 Mulliken charges: 1 1 C -0.286342 2 C -0.286342 3 H 0.143171 4 H 0.143171 5 H 0.143171 6 H 0.143171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749780916396D+01 E-N=-4.056092666173D+01 KE=-6.985581273528D+00 Symmetry AG KE=-2.829832455290D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.750424336473D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.491183191722D+00 Symmetry B2U KE=-1.096028791665D+00 Symmetry B3U KE=-6.934944012035D-01 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RPM6|ZDO|C2H4|KZ1015|11-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.3396553797,1.374114332,0.|C,-1.0580626303,1.027364 048,0.|H,-3.1511927777,0.6594338329,0.|H,-0.2465252323,1.7420445471,0. |H,-2.6801303507,2.4004855894,0.|H,-0.7175876593,0.0009927906,0.||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=0.0251116|RMSD=2.672e-009|RMSF=1.90 0e-004|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 15:30:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\ETHYLENE1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3396553797,1.374114332,0. C,0,-1.0580626303,1.027364048,0. H,0,-3.1511927777,0.6594338329,0. H,0,-0.2465252323,1.7420445471,0. H,0,-2.6801303507,2.4004855894,0. H,0,-0.7175876593,0.0009927906,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0814 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4917 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.4917 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 113.0167 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4917 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4917 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 113.0167 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339655 1.374114 0.000000 2 6 0 -1.058063 1.027364 0.000000 3 1 0 -3.151193 0.659434 0.000000 4 1 0 -0.246525 1.742045 0.000000 5 1 0 -2.680130 2.400486 0.000000 6 1 0 -0.717588 0.000993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327673 0.000000 3 H 1.081370 2.125222 0.000000 4 H 2.125222 1.081370 3.099861 0.000000 5 H 1.081370 2.125222 1.803652 2.521107 0.000000 6 H 2.125222 1.081370 2.521107 1.803652 3.099861 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663837 2 6 0 0.000000 0.000000 -0.663837 3 1 0 0.000000 0.901826 1.260553 4 1 0 0.000000 -0.901826 -1.260553 5 1 0 0.000000 -0.901826 1.260553 6 1 0 0.000000 0.901826 -1.260553 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1439529 29.7596719 24.9438991 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4978091640 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\ETHYLENE1.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884450. 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) = 0.251116407338E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-10 -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=867567. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.89D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.95D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.34D-03 Max=2.85D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.37D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.48D-05 Max=2.01D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.19D-06 Max=2.24D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.52D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.06D-09 Max=7.71D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98718 -0.75714 -0.58862 -0.53154 -0.44273 Alpha occ. eigenvalues -- -0.39223 Alpha virt. eigenvalues -- 0.04248 0.20075 0.21093 0.23161 0.23863 Alpha virt. eigenvalues -- 0.23918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286342 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286342 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856829 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856829 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856829 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856829 Mulliken charges: 1 1 C -0.286342 2 C -0.286342 3 H 0.143171 4 H 0.143171 5 H 0.143171 6 H 0.143171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339243 2 C -0.339243 3 H 0.169621 4 H 0.169621 5 H 0.169621 6 H 0.169621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749780916396D+01 E-N=-4.056092666255D+01 KE=-6.985581273361D+00 Symmetry AG KE=-2.829832455244D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.750424336033D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.491183191710D+00 Symmetry B2U KE=-1.096028791600D+00 Symmetry B3U KE=-6.934944012035D-01 Exact polarizability: 3.424 0.000 11.784 0.000 0.000 28.989 Approx polarizability: 2.129 0.000 7.611 0.000 0.000 20.778 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 --- -44.6788 -9.0351 -0.0004 -0.0002 -0.0001 17.0893 Low frequencies --- 836.7128 867.9477 1048.1343 Diagonal vibrational polarizability: 3.3622671 1.2580941 0.8708182 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 B2U AU B2G Frequencies -- 836.7128 867.9477 1048.1340 Red. masses -- 1.0540 1.0078 1.5399 Frc consts -- 0.4347 0.4473 0.9967 IR Inten -- 22.5247 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 -0.27 0.42 0.50 0.00 0.00 -0.49 0.00 0.00 4 1 0.00 -0.27 0.42 0.50 0.00 0.00 0.49 0.00 0.00 5 1 0.00 -0.27 -0.42 -0.50 0.00 0.00 -0.49 0.00 0.00 6 1 0.00 -0.27 -0.42 -0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.0883 1130.9613 1323.4424 Red. masses -- 1.1607 1.5959 1.0103 Frc consts -- 0.7787 1.2027 1.0425 IR Inten -- 142.2656 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.01 2 6 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 3 1 -0.50 0.00 0.00 0.00 -0.19 0.45 0.00 -0.27 0.42 4 1 -0.50 0.00 0.00 0.00 0.19 -0.45 0.00 0.27 -0.42 5 1 -0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 0.27 0.42 6 1 -0.50 0.00 0.00 0.00 0.19 0.45 0.00 -0.27 -0.42 7 8 9 B1U AG B3G Frequencies -- 1333.3373 1776.2623 2709.9393 Red. masses -- 1.1038 7.6210 1.0829 Frc consts -- 1.1562 14.1670 4.6856 IR Inten -- 26.2488 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 4 1 0.00 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 5 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 6 1 0.00 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 10 11 12 B2U AG B1U Frequencies -- 2743.8178 2784.6570 2789.6065 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.9015 4.8257 4.8375 IR Inten -- 109.7341 0.0000 136.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 2 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 3 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 0.42 0.28 4 1 0.00 -0.40 -0.30 0.00 0.42 0.27 0.00 0.42 0.28 5 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 -0.42 0.28 6 1 0.00 -0.40 0.30 0.00 -0.42 0.27 0.00 -0.42 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.70815 60.64385 72.35201 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.39773 1.42824 1.19712 Rotational constants (GHZ): 154.14395 29.75967 24.94390 Zero-point vibrational energy 122090.3 (Joules/Mol) 29.18029 (Kcal/Mol) Vibrational temperatures: 1203.84 1248.78 1508.03 1535.30 1627.20 (Kelvin) 1904.14 1918.37 2555.64 3898.99 3947.74 4006.50 4013.62 Zero-point correction= 0.046502 (Hartree/Particle) Thermal correction to Energy= 0.049566 Thermal correction to Enthalpy= 0.050510 Thermal correction to Gibbs Free Energy= 0.025639 Sum of electronic and zero-point Energies= 0.071613 Sum of electronic and thermal Energies= 0.074678 Sum of electronic and thermal Enthalpies= 0.075622 Sum of electronic and thermal Free Energies= 0.050751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.103 8.290 52.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.326 2.328 0.594 Q Log10(Q) Ln(Q) Total Bot 0.161003D-11 -11.793167 -27.154771 Total V=0 0.394553D+10 9.596105 22.095848 Vib (Bot) 0.430292D-21 -21.366237 -49.197578 Vib (V=0) 0.105447D+01 0.023036 0.053041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641430D+03 2.807149 6.463700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512008 -0.000138530 0.000000000 2 6 -0.000512008 0.000138530 0.000000000 3 1 -0.000101275 -0.000107112 0.000000000 4 1 0.000101275 0.000107112 0.000000000 5 1 -0.000033452 0.000143564 0.000000000 6 1 0.000033452 -0.000143564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512008 RMS 0.000189971 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390846 RMS 0.000126481 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 0.78659 R2 0.03151 0.27169 R3 0.03151 0.01309 0.27169 R4 0.03151 0.00117 0.00098 0.27169 R5 0.03151 0.00098 0.00117 0.01309 0.27169 A1 0.01656 0.01854 -0.02070 0.00207 -0.00143 A2 0.01656 -0.02070 0.01854 -0.00143 0.00207 A3 -0.03312 0.00216 0.00216 -0.00064 -0.00064 A4 0.01656 0.00207 -0.00143 0.01854 -0.02070 A5 0.01656 -0.00143 0.00207 -0.02070 0.01854 A6 -0.03312 -0.00064 -0.00064 0.00216 0.00216 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 0.07326 A2 -0.04353 0.07326 A3 -0.02973 -0.02973 0.05945 A4 0.00342 -0.00204 -0.00138 0.07326 A5 -0.00204 0.00342 -0.00138 -0.04353 0.07326 A6 -0.00138 -0.00138 0.00276 -0.02973 -0.02973 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05409 0.08492 0.08829 Eigenvalues --- 0.10309 0.10998 0.26663 0.27107 0.27960 Eigenvalues --- 0.28275 0.79895 Angle between quadratic step and forces= 26.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50894 -0.00039 0.00000 -0.00059 -0.00059 2.50834 R2 2.04349 0.00015 0.00000 0.00058 0.00058 2.04407 R3 2.04349 0.00015 0.00000 0.00058 0.00058 2.04407 R4 2.04349 0.00015 0.00000 0.00058 0.00058 2.04407 R5 2.04349 0.00015 0.00000 0.00058 0.00058 2.04407 A1 2.15534 -0.00001 0.00000 0.00002 0.00002 2.15535 A2 2.15534 -0.00001 0.00000 0.00002 0.00002 2.15535 A3 1.97251 0.00002 0.00000 -0.00003 -0.00003 1.97248 A4 2.15534 -0.00001 0.00000 0.00002 0.00002 2.15535 A5 2.15534 -0.00001 0.00000 0.00002 0.00002 2.15535 A6 1.97251 0.00002 0.00000 -0.00003 -0.00003 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 0.000391 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.844843D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0814 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.4917 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4917 -DE/DX = 0.0 ! ! A3 A(3,1,5) 113.0167 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4917 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4917 -DE/DX = 0.0 ! ! A6 A(4,2,6) 113.0167 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RPM6|ZDO|C2H4|KZ1015|11-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.3396553797,1.374114332,0.|C,-1.0580626303,1.0 27364048,0.|H,-3.1511927777,0.6594338329,0.|H,-0.2465252323,1.74204454 71,0.|H,-2.6801303507,2.4004855894,0.|H,-0.7175876593,0.0009927906,0.| |Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251116|RMSD=4.099e-011|RMSF =1.900e-004|ZeroPoint=0.0465017|Thermal=0.0495662|Dipole=0.,0.,0.|Dipo leDeriv=-0.327454,-0.0023253,0.,-0.0023253,-0.3354193,0.,0.,0.,-0.3548 55,-0.327454,-0.0023253,0.,-0.0023253,-0.3354193,0.,0.,0.,-0.354855,0. 1989058,0.0263967,0.,0.0964333,0.1325306,0.,0.,0.,0.1774275,0.1989058, 0.0263967,0.,0.0964333,0.1325306,0.,0.,0.,0.1774275,0.1285475,-0.02407 11,0.,-0.0941077,0.2028889,0.,0.,0.,0.1774275,0.1285475,-0.0240711,0., -0.0941077,0.2028889,0.,0.,0.,0.1774275|Polar=27.8157517,-4.3375048,12 .9578514,0.,0.,3.4238855|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D 02H [C2"(C1.C1),SG(H4)]|NImag=0||0.85999002,-0.12039345,0.44758845,0., 0.,0.13149801,-0.60413582,0.14409226,0.,0.85999002,0.14409226,-0.11055 517,0.,-0.12039345,0.44758845,0.,0.,-0.05713173,0.,0.,0.13149801,-0.13 936957,-0.09257686,0.,-0.04248225,-0.01820230,0.,0.18103638,-0.0956921 4,-0.12091041,0.,-0.00194380,0.00631845,0.,0.11095498,0.13660288,0.,0. ,-0.04336998,0.,0.,0.00618688,0.,0.,0.02297686,-0.04248225,-0.01820230 ,0.,-0.13936957,-0.09257686,0.,-0.00290960,0.00064706,0.,0.18103638,-0 .00194380,0.00631845,0.,-0.09569214,-0.12091041,0.,0.00064706,-0.00040 662,0.,0.11095498,0.13660288,0.,0.,0.00618688,0.,0.,-0.04336998,0.,0., 0.00998060,0.,0.,0.02297686,-0.05269903,0.05275061,0.,-0.02130340,0.03 432973,0.,0.00412076,-0.01450686,0.,-0.00039569,0.00054079,0.,0.073114 12,0.05586589,-0.20758096,0.,0.01807123,-0.01486040,0.,-0.00119511,-0. 02277238,0.,0.00037225,0.00116810,0.,-0.07388611,0.24452514,0.,0.,-0.0 4336998,0.,0.,0.00618688,0.,0.,0.00864900,0.,0.,-0.00442339,0.,0.,0.02 297686,-0.02130340,0.03432973,0.,-0.05269903,0.05275061,0.,-0.00039569 ,0.00054079,0.,0.00412076,-0.01450686,0.,-0.00283676,0.00077182,0.,0.0 7311412,0.01807123,-0.01486040,0.,0.05586589,-0.20758096,0.,0.00037225 ,0.00116810,0.,-0.00119511,-0.02277238,0.,0.00077182,-0.00047946,0.,-0 .07388611,0.24452514,0.,0.,0.00618688,0.,0.,-0.04336998,0.,0.,-0.00442 339,0.,0.,0.00864900,0.,0.,0.00998060,0.,0.,0.02297686||-0.00051201,0. 00013853,0.,0.00051201,-0.00013853,0.,0.00010128,0.00010711,0.,-0.0001 0128,-0.00010711,0.,0.00003345,-0.00014356,0.,-0.00003345,0.00014356,0 .|||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU 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 Dec 11 15:30:32 2017.