Entering Link 1 = C:\G03W\l1.exe PID= 2696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=ETHYLENE_OPTFREQ1.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------- ETHYLENE_OPTFREQ1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.54201 -0.21252 0. H -3.0068 -1.13905 0. H -4.61201 -0.21277 0. C -2.86468 0.96127 0. H -3.39989 1.88779 0. H -1.79468 0.96152 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.542012 -0.212523 0.000000 2 1 0 -3.006800 -1.139047 0.000000 3 1 0 -4.612012 -0.212768 0.000000 4 6 0 -2.864681 0.961270 0.000000 5 1 0 -3.399893 1.887795 0.000000 6 1 0 -1.794681 0.961516 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.677600 2 1 0 0.000000 0.926647 1.212600 3 1 0 0.000000 -0.926647 1.212600 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 -0.926647 -1.212600 6 1 0 0.000000 0.926647 -1.212600 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967710 29.8211116 24.7630442 Standard basis: VSTO-3G (5D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.5368247477 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F 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. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.692D+00 DiagD=T ESCF= 2.940944 Diff=-0.140D+01 RMSDP= 0.408D+00. It= 2 PL= 0.540D-01 DiagD=T ESCF= 0.962061 Diff=-0.198D+01 RMSDP= 0.989D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.828870 Diff=-0.133D+00 RMSDP= 0.371D-02. It= 4 PL= 0.468D-03 DiagD=F ESCF= 0.814523 Diff=-0.143D-01 RMSDP= 0.148D-03. It= 5 PL= 0.195D-03 DiagD=F ESCF= 0.818366 Diff= 0.384D-02 RMSDP= 0.582D-04. It= 6 PL= 0.798D-04 DiagD=F ESCF= 0.818362 Diff=-0.350D-05 RMSDP= 0.450D-04. It= 7 PL= 0.541D-05 DiagD=F ESCF= 0.818361 Diff=-0.140D-05 RMSDP= 0.205D-05. It= 8 PL= 0.178D-05 DiagD=F ESCF= 0.818361 Diff= 0.643D-06 RMSDP= 0.612D-06. 4-point extrapolation. It= 9 PL= 0.613D-06 DiagD=F ESCF= 0.818361 Diff=-0.386D-09 RMSDP= 0.334D-06. It= 10 PL= 0.110D-05 DiagD=F ESCF= 0.818361 Diff=-0.546D-09 RMSDP= 0.759D-06. It= 11 PL= 0.738D-06 DiagD=F ESCF= 0.818361 Diff= 0.570D-09 RMSDP= 0.264D-06. It= 12 PL= 0.251D-06 DiagD=F ESCF= 0.818361 Diff=-0.687D-10 RMSDP= 0.146D-06. It= 13 PL= 0.732D-08 DiagD=F ESCF= 0.818361 Diff=-0.151D-10 RMSDP= 0.244D-08. Energy= 0.030074817441 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21902 -0.81180 -0.59077 -0.51840 -0.44756 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15899 0.16666 0.18820 0.20627 Alpha virt. eigenvalues -- 0.20978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220523 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889739 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220523 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889739 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889739 Mulliken atomic charges: 1 1 C -0.220523 2 H 0.110261 3 H 0.110261 4 C -0.220523 5 H 0.110261 6 H 0.110261 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028273031 0.048996258 0.000000000 2 1 0.004752815 -0.019489955 0.000000000 3 1 -0.019252621 -0.005637746 0.000000000 4 6 -0.028273031 -0.048996258 0.000000000 5 1 -0.004752815 0.019489955 0.000000000 6 1 0.019252621 0.005637746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048996258 RMS 0.021094741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027557390 RMS 0.013134627 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 1.52195867D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02660554 RMS(Int)= 0.00061971 Iteration 2 RMS(Cart)= 0.00071658 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R2 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R3 2.56096 -0.02756 0.00000 -0.05126 -0.05126 2.50970 R4 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R5 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 A1 2.09440 -0.00759 0.00000 -0.04713 -0.04713 2.04726 A2 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A3 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A4 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A5 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A6 2.09440 -0.00759 0.00000 -0.04713 -0.04713 2.04726 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 Item Value Threshold Converged? Maximum Force 0.027557 0.000450 NO RMS Force 0.013135 0.000300 NO Maximum Displacement 0.046388 0.001800 NO RMS Displacement 0.026706 0.001200 NO Predicted change in Energy=-3.236103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.535233 -0.200775 0.000000 2 1 0 -3.008917 -1.163595 0.000000 3 1 0 -4.632206 -0.226884 0.000000 4 6 0 -2.871460 0.949523 0.000000 5 1 0 -3.397776 1.912342 0.000000 6 1 0 -1.774487 0.975632 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097283 0.000000 3 H 1.097283 1.874165 0.000000 4 C 1.328074 2.117584 2.117584 0.000000 5 H 2.117584 3.100419 2.469839 1.097283 0.000000 6 H 2.117584 2.469839 3.100419 1.097283 1.874165 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.664037 2 1 0 0.000000 0.937082 1.234920 3 1 0 0.000000 -0.937082 1.234920 4 6 0 0.000000 0.000000 -0.664037 5 1 0 0.000000 -0.937082 -1.234920 6 1 0 0.000000 0.937082 -1.234920 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7632875 30.2069967 24.9317400 Standard basis: VSTO-3G (5D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4243783770 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.690D+00 DiagD=T ESCF= 2.736682 Diff=-0.160D+01 RMSDP= 0.408D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 0.855517 Diff=-0.188D+01 RMSDP= 0.951D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.732548 Diff=-0.123D+00 RMSDP= 0.368D-02. It= 4 PL= 0.133D-02 DiagD=F ESCF= 0.718743 Diff=-0.138D-01 RMSDP= 0.254D-03. It= 5 PL= 0.572D-03 DiagD=F ESCF= 0.722335 Diff= 0.359D-02 RMSDP= 0.106D-03. 3-point extrapolation. It= 6 PL= 0.243D-03 DiagD=F ESCF= 0.722324 Diff=-0.113D-04 RMSDP= 0.803D-04. It= 7 PL= 0.567D-03 DiagD=F ESCF= 0.722281 Diff=-0.432D-04 RMSDP= 0.143D-03. It= 8 PL= 0.326D-03 DiagD=F ESCF= 0.722326 Diff= 0.453D-04 RMSDP= 0.613D-04. It= 9 PL= 0.139D-03 DiagD=F ESCF= 0.722322 Diff=-0.372D-05 RMSDP= 0.470D-04. It= 10 PL= 0.200D-05 DiagD=F ESCF= 0.722321 Diff=-0.152D-05 RMSDP= 0.784D-06. It= 11 PL= 0.841D-06 DiagD=F ESCF= 0.722321 Diff= 0.657D-06 RMSDP= 0.309D-06. It= 12 PL= 0.333D-06 DiagD=F ESCF= 0.722321 Diff=-0.954D-10 RMSDP= 0.190D-06. It= 13 PL= 0.371D-07 DiagD=F ESCF= 0.722321 Diff=-0.257D-10 RMSDP= 0.936D-08. Energy= 0.026545340513 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002251145 0.003901162 0.000000000 2 1 -0.002999269 -0.001896183 0.000000000 3 1 -0.000140883 -0.003545599 0.000000000 4 6 -0.002251145 -0.003901163 0.000000000 5 1 0.002999269 0.001896183 0.000000000 6 1 0.000140883 0.003545600 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901163 RMS 0.002247689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004895331 RMS 0.002318551 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6324027E-03 0.1208846E-02 0.5231457 Update second derivatives using D2CorL and points 1 2 Trust test= 1.09D+00 RLast= 1.41D-01 DXMaxT set to 4.23D-01 RFO step: Lambda= 1.77128026D-04. Quartic linear search produced a step of 0.11444. Iteration 1 RMS(Cart)= 0.03134094 RMS(Int)= 0.00042598 Iteration 2 RMS(Cart)= 0.00042749 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R2 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R3 2.50970 0.00178 -0.00587 0.00852 0.00266 2.51235 R4 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R5 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 A1 2.04726 -0.00490 -0.00539 -0.04989 -0.05528 1.99198 A2 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A3 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A4 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A5 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A6 2.04726 -0.00490 -0.00539 -0.04989 -0.05528 1.99198 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 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.058621 0.001800 NO RMS Displacement 0.031364 0.001200 NO Predicted change in Energy=-4.074821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.535584 -0.201384 0.000000 2 1 0 -3.035147 -1.180203 0.000000 3 1 0 -4.633459 -0.257905 0.000000 4 6 0 -2.871108 0.950132 0.000000 5 1 0 -3.371546 1.928951 0.000000 6 1 0 -1.773234 1.006653 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099329 0.000000 3 H 1.099329 1.845328 0.000000 4 C 1.329480 2.136641 2.136641 0.000000 5 H 2.136641 3.127299 2.524829 1.099329 0.000000 6 H 2.136641 2.524829 3.127299 1.099329 1.845328 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.664740 2 1 0 0.000000 0.922664 1.262415 3 1 0 0.000000 -0.922664 1.262415 4 6 0 0.000000 0.000000 -0.664740 5 1 0 0.000000 -0.922664 -1.262415 6 1 0 0.000000 0.922664 -1.262415 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2600950 29.6762515 24.6988688 Standard basis: VSTO-3G (5D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.3641759461 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 2.690884 Diff=-0.165D+01 RMSDP= 0.408D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 0.846078 Diff=-0.184D+01 RMSDP= 0.948D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.724097 Diff=-0.122D+00 RMSDP= 0.369D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 0.710244 Diff=-0.139D-01 RMSDP= 0.258D-03. It= 5 PL= 0.586D-03 DiagD=F ESCF= 0.713860 Diff= 0.362D-02 RMSDP= 0.107D-03. 3-point extrapolation. It= 6 PL= 0.247D-03 DiagD=F ESCF= 0.713848 Diff=-0.113D-04 RMSDP= 0.795D-04. It= 7 PL= 0.531D-03 DiagD=F ESCF= 0.713810 Diff=-0.385D-04 RMSDP= 0.133D-03. It= 8 PL= 0.307D-03 DiagD=F ESCF= 0.713850 Diff= 0.399D-04 RMSDP= 0.568D-04. It= 9 PL= 0.130D-03 DiagD=F ESCF= 0.713847 Diff=-0.316D-05 RMSDP= 0.429D-04. It= 10 PL= 0.221D-05 DiagD=F ESCF= 0.713845 Diff=-0.126D-05 RMSDP= 0.792D-06. It= 11 PL= 0.886D-06 DiagD=F ESCF= 0.713846 Diff= 0.541D-06 RMSDP= 0.304D-06. It= 12 PL= 0.346D-06 DiagD=F ESCF= 0.713846 Diff=-0.929D-10 RMSDP= 0.186D-06. It= 13 PL= 0.374D-07 DiagD=F ESCF= 0.713846 Diff=-0.241D-10 RMSDP= 0.839D-08. Energy= 0.026233867695 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002143881 0.003715278 0.000000000 2 1 0.000257733 0.001098145 0.000000000 3 1 0.000821801 0.000772652 0.000000000 4 6 -0.002143881 -0.003715278 0.000000000 5 1 -0.000257733 -0.001098145 0.000000000 6 1 -0.000821801 -0.000772652 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715278 RMS 0.001525495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006449391 RMS 0.001844244 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1928603E-03 0.6654971E-03 0.2897988 Update second derivatives using D2CorL and points 2 3 Trust test= 7.64D-01 RLast= 9.61D-02 DXMaxT set to 4.23D-01 RFO step: Lambda= 1.04411115D-05. Quartic linear search produced a step of -0.19407. Iteration 1 RMS(Cart)= 0.00631128 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R2 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R3 2.51235 -0.00645 -0.00052 -0.00801 -0.00852 2.50383 R4 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R5 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 A1 1.99198 0.00101 0.01073 -0.00407 0.00666 1.99863 A2 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A3 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A4 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A5 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A6 1.99198 0.00101 0.01073 -0.00407 0.00666 1.99863 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 Item Value Threshold Converged? Maximum Force 0.006449 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.010702 0.001800 NO RMS Displacement 0.006311 0.001200 NO Predicted change in Energy=-4.136977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.534457 -0.199430 0.000000 2 1 0 -3.031297 -1.175547 0.000000 3 1 0 -4.631355 -0.252242 0.000000 4 6 0 -2.872236 0.948178 0.000000 5 1 0 -3.375396 1.924295 0.000000 6 1 0 -1.775338 1.000990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098169 0.000000 3 H 1.098169 1.847344 0.000000 4 C 1.324969 2.129674 2.129674 0.000000 5 H 2.129674 3.118883 2.512916 1.098169 0.000000 6 H 2.129674 2.512916 3.118883 1.098169 1.847344 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.662485 2 1 0 0.000000 0.923672 1.256458 3 1 0 0.000000 -0.923672 1.256458 4 6 0 0.000000 0.000000 -0.662485 5 1 0 0.000000 -0.923672 -1.256458 6 1 0 0.000000 0.923672 -1.256458 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9388442 29.9086494 24.8504646 Standard basis: VSTO-3G (5D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4092306246 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.687D+00 DiagD=T ESCF= 2.685790 Diff=-0.165D+01 RMSDP= 0.408D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.845602 Diff=-0.184D+01 RMSDP= 0.950D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723195 Diff=-0.122D+00 RMSDP= 0.370D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709258 Diff=-0.139D-01 RMSDP= 0.252D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 0.712900 Diff= 0.364D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.241D-03 DiagD=F ESCF= 0.712889 Diff=-0.107D-04 RMSDP= 0.771D-04. It= 7 PL= 0.510D-03 DiagD=F ESCF= 0.712853 Diff=-0.356D-04 RMSDP= 0.128D-03. It= 8 PL= 0.295D-03 DiagD=F ESCF= 0.712890 Diff= 0.367D-04 RMSDP= 0.542D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712887 Diff=-0.289D-05 RMSDP= 0.409D-04. It= 10 PL= 0.229D-05 DiagD=F ESCF= 0.712886 Diff=-0.115D-05 RMSDP= 0.825D-06. It= 11 PL= 0.912D-06 DiagD=F ESCF= 0.712887 Diff= 0.491D-06 RMSDP= 0.314D-06. 4-point extrapolation. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712887 Diff=-0.991D-10 RMSDP= 0.192D-06. It= 13 PL= 0.995D-06 DiagD=F ESCF= 0.712887 Diff=-0.249D-09 RMSDP= 0.522D-06. It= 14 PL= 0.602D-06 DiagD=F ESCF= 0.712887 Diff= 0.274D-09 RMSDP= 0.190D-06. It= 15 PL= 0.242D-06 DiagD=F ESCF= 0.712887 Diff=-0.355D-10 RMSDP= 0.123D-06. It= 16 PL= 0.329D-07 DiagD=F ESCF= 0.712887 Diff=-0.106D-10 RMSDP= 0.749D-08. Energy= 0.026198616301 NIter= 17. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660636 -0.001144862 0.000000000 2 1 0.000085582 -0.000103490 0.000000000 3 1 -0.000132426 0.000022311 0.000000000 4 6 0.000660637 0.001144862 0.000000000 5 1 -0.000085583 0.000103490 0.000000000 6 1 0.000132426 -0.000022311 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144862 RMS 0.000445124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415523 RMS 0.000385197 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1247526E-04 0.2160896E-04 0.5773186 Update second derivatives using D2CorL and points 3 4 Trust test= 8.52D-01 RLast= 1.50D-02 DXMaxT set to 4.23D-01 RFO step: Lambda= 2.95568836D-07. Quartic linear search produced a step of -0.12978. Iteration 1 RMS(Cart)= 0.00053955 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R2 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R3 2.50383 0.00142 0.00111 0.00075 0.00185 2.50568 R4 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R5 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 A1 1.99863 0.00004 -0.00086 0.00191 0.00104 1.99968 A2 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A3 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A4 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A5 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A6 1.99863 0.00004 -0.00086 0.00191 0.00104 1.99968 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 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-1.426837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.534702 -0.199855 0.000000 2 1 0 -3.030983 -1.175805 0.000000 3 1 0 -4.631735 -0.252099 0.000000 4 6 0 -2.871991 0.948603 0.000000 5 1 0 -3.375710 1.924553 0.000000 6 1 0 -1.774957 1.000847 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 H 1.098276 1.848145 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513049 1.098276 0.000000 6 H 2.130349 2.513049 3.119464 1.098276 1.848145 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8114287 29.8798771 24.8269570 Standard basis: VSTO-3G (5D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4021533514 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 2.693628 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846131 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723205 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709203 Diff=-0.140D-01 RMSDP= 0.253D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.712862 Diff= 0.366D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.712851 Diff=-0.108D-04 RMSDP= 0.773D-04. It= 7 PL= 0.512D-03 DiagD=F ESCF= 0.712816 Diff=-0.359D-04 RMSDP= 0.128D-03. It= 8 PL= 0.297D-03 DiagD=F ESCF= 0.712853 Diff= 0.371D-04 RMSDP= 0.545D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712850 Diff=-0.292D-05 RMSDP= 0.411D-04. It= 10 PL= 0.230D-05 DiagD=F ESCF= 0.712849 Diff=-0.116D-05 RMSDP= 0.827D-06. It= 11 PL= 0.914D-06 DiagD=F ESCF= 0.712849 Diff= 0.497D-06 RMSDP= 0.315D-06. 4-point extrapolation. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712849 Diff=-0.991D-10 RMSDP= 0.193D-06. It= 13 PL= 0.965D-06 DiagD=F ESCF= 0.712849 Diff=-0.239D-09 RMSDP= 0.508D-06. It= 14 PL= 0.583D-06 DiagD=F ESCF= 0.712849 Diff= 0.262D-09 RMSDP= 0.185D-06. It= 15 PL= 0.235D-06 DiagD=F ESCF= 0.712849 Diff=-0.330D-10 RMSDP= 0.120D-06. It= 16 PL= 0.342D-07 DiagD=F ESCF= 0.712849 Diff=-0.101D-10 RMSDP= 0.745D-08. Energy= 0.026197232790 NIter= 17. Dipole moment= 0.000000 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017609 0.000030516 0.000000000 2 1 -0.000008962 -0.000000363 0.000000000 3 1 0.000004170 -0.000007941 0.000000000 4 6 -0.000017609 -0.000030516 0.000000000 5 1 0.000008962 0.000000363 0.000000000 6 1 -0.000004171 0.000007941 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030516 RMS 0.000012482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025645 RMS 0.000008843 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.8469866E-07 0.8866613E-07 0.9552538 Update second derivatives using D2CorL and points 4 5 Trust test= 9.70D-01 RLast= 2.62D-03 DXMaxT set to 4.23D-01 RFO step: Lambda= 6.58431966D-10. Quartic linear search produced a step of -0.02926. Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 R2 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 R3 2.50568 -0.00003 -0.00005 0.00001 -0.00005 2.50564 R4 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 R5 2.07544 0.00000 -0.00001 0.00000 0.00000 2.07544 A1 1.99968 -0.00001 -0.00003 -0.00009 -0.00012 1.99956 A2 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A3 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A4 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A5 2.14175 0.00001 0.00002 0.00005 0.00006 2.14181 A6 1.99968 -0.00001 -0.00003 -0.00009 -0.00012 1.99956 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 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.644171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3259 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7134 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7134 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7134 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5732 -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 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.534702 -0.199855 0.000000 2 1 0 -3.030983 -1.175805 0.000000 3 1 0 -4.631735 -0.252099 0.000000 4 6 0 -2.871991 0.948603 0.000000 5 1 0 -3.375710 1.924553 0.000000 6 1 0 -1.774957 1.000847 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 H 1.098276 1.848145 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513049 1.098276 0.000000 6 H 2.130349 2.513049 3.119464 1.098276 1.848145 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8114287 29.8798771 24.8269570 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52560 -0.43497 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18680 0.20430 Alpha virt. eigenvalues -- 0.21284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217960 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891020 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891020 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891020 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108980 3 H 0.108980 4 C -0.217960 5 H 0.108980 6 H 0.108980 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C2H4|PCUSER|23-Mar-2011|0||# opt freq am1 g eom=connectivity||ETHYLENE_OPTFREQ1||0,1|C,-3.5347023185,-0.1998552108 ,0.|H,-3.0309829597,-1.1758049419,0.|H,-4.6317354248,-0.2520991922,0.| C,-2.8719905715,0.9486030108,0.|H,-3.3757099303,1.9245527419,0.|H,-1.7 749574652,1.0008469922,0.||Version=IA32W-G03RevE.01|State=1-AG|HF=0.02 61972|RMSD=0.000e+000|RMSF=1.248e-005|Thermal=0.|Dipole=0.,0.,0.|PG=D0 2H [C2"(C1.C1),SG(H4)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 12:35:02 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1,46=1/3; 99//99; ----------------- ETHYLENE_OPTFREQ1 ----------------- Redundant internal coordinates taken from checkpoint file: ETHYLENE_OPTFREQ1.chk Charge = 0 Multiplicity = 1 C,0,-3.5347023185,-0.1998552108,0. H,0,-3.0309829597,-1.1758049419,0. H,0,-4.6317354248,-0.2520991922,0. C,0,-2.8719905715,0.9486030108,0. H,0,-3.3757099303,1.9245527419,0. H,0,-1.7749574652,1.0008469922,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3259 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5732 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7134 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7134 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7134 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7134 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5732 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 ! -------------------------------------------------------------------------------- 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 -3.534702 -0.199855 0.000000 2 1 0 -3.030983 -1.175805 0.000000 3 1 0 -4.631735 -0.252099 0.000000 4 6 0 -2.871991 0.948603 0.000000 5 1 0 -3.375710 1.924553 0.000000 6 1 0 -1.774957 1.000847 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 H 1.098276 1.848145 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513049 1.098276 0.000000 6 H 2.130349 2.513049 3.119464 1.098276 1.848145 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H 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 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8114287 29.8798771 24.8269570 Standard basis: VSTO-3G (5D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4021533514 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: ETHYLENE_OPTFREQ1.chk Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.688D+00 DiagD=T ESCF= 2.692223 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.845994 Diff=-0.185D+01 RMSDP= 0.952D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723192 Diff=-0.123D+00 RMSDP= 0.371D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709208 Diff=-0.140D-01 RMSDP= 0.253D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 0.712862 Diff= 0.365D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.242D-03 DiagD=F ESCF= 0.712851 Diff=-0.108D-04 RMSDP= 0.774D-04. It= 7 PL= 0.513D-03 DiagD=F ESCF= 0.712815 Diff=-0.359D-04 RMSDP= 0.129D-03. It= 8 PL= 0.297D-03 DiagD=F ESCF= 0.712853 Diff= 0.372D-04 RMSDP= 0.546D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712850 Diff=-0.292D-05 RMSDP= 0.411D-04. It= 10 PL= 0.229D-05 DiagD=F ESCF= 0.712849 Diff=-0.116D-05 RMSDP= 0.826D-06. It= 11 PL= 0.912D-06 DiagD=F ESCF= 0.712849 Diff= 0.498D-06 RMSDP= 0.315D-06. 4-point extrapolation. It= 12 PL= 0.356D-06 DiagD=F ESCF= 0.712849 Diff=-0.986D-10 RMSDP= 0.193D-06. It= 13 PL= 0.996D-06 DiagD=F ESCF= 0.712849 Diff=-0.249D-09 RMSDP= 0.523D-06. It= 14 PL= 0.602D-06 DiagD=F ESCF= 0.712849 Diff= 0.275D-09 RMSDP= 0.190D-06. It= 15 PL= 0.242D-06 DiagD=F ESCF= 0.712849 Diff=-0.362D-10 RMSDP= 0.124D-06. It= 16 PL= 0.358D-07 DiagD=F ESCF= 0.712849 Diff=-0.103D-10 RMSDP= 0.790D-08. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 1 IXYZ=2 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 18 J= 2 Difference= 4.6727060636D-03 Max difference between analytic and numerical forces: I= 3 Difference= 1.0524442036D-04 Energy= 0.026197232790 NIter= 17. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52560 -0.43497 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18680 0.20430 Alpha virt. eigenvalues -- 0.21284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217960 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891020 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891020 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891020 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108980 3 H 0.108980 4 C -0.217960 5 H 0.108980 6 H 0.108980 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174818 2 H 0.087413 3 H 0.087413 4 C -0.174818 5 H 0.087413 6 H 0.087413 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 H 0.000000 3 H 0.000000 4 C 0.000007 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00001 Full mass-weighted force constant matrix: Low frequencies --- -0.0642 -0.0177 -0.0103 22.3666 166.9590 206.1740 Low frequencies --- 834.0306 874.3186 1035.9955 Diagonal vibrational polarizability: 2.2989800 0.0546017 0.1193233 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 -- 834.0306 874.3186 1035.9398 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4301 0.4539 0.9725 IR Inten -- 0.6097 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.26 -0.43 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.26 0.43 -0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.26 -0.43 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 0.26 0.43 -0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.6800 1147.3508 1387.5062 Red. masses -- 1.1607 1.5759 1.0161 Frc consts -- 0.7796 1.2223 1.1525 IR Inten -- 97.3833 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 0.02 2 1 0.50 0.00 0.00 0.00 -0.17 0.46 0.00 -0.25 0.43 3 1 0.50 0.00 0.00 0.00 -0.17 -0.46 0.00 0.25 0.43 4 6 -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.02 5 1 0.50 0.00 0.00 0.00 0.17 -0.46 0.00 0.25 -0.43 6 1 0.50 0.00 0.00 0.00 0.17 0.46 0.00 -0.25 -0.43 7 8 9 B1U AG B3G Frequencies -- 1411.9593 1826.8680 3155.3323 Red. masses -- 1.1090 7.1905 1.0965 Frc consts -- 1.3026 14.1391 6.4318 IR Inten -- 1.8602 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 0.53 0.00 -0.06 0.00 2 1 0.00 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 3 1 0.00 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 4 6 0.00 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 5 1 0.00 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 6 1 0.00 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 10 11 12 B2U AG B1U Frequencies -- 3185.1526 3209.3131 3216.9712 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6348 6.4246 6.4047 IR Inten -- 11.6926 0.0000 36.2302 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 -0.04 2 1 0.00 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 3 1 0.00 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.42 0.26 4 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 5 1 0.00 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 6 1 0.00 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.42 0.26 ------------------- - 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 -- 12.29292 60.39989 72.69281 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) 7.04583 1.43401 1.19150 Rotational constants (GHZ): 146.81143 29.87988 24.82696 Zero-point vibrational energy 133697.2 (Joules/Mol) 31.95439 (Kcal/Mol) Vibrational temperatures: 1199.98 1257.95 1490.48 1536.15 1650.78 (Kelvin) 1996.31 2031.49 2628.45 4539.81 4582.72 4617.48 4628.50 Zero-point correction= 0.050923 (Hartree/Particle) Thermal correction to Energy= 0.053981 Thermal correction to Enthalpy= 0.054925 Thermal correction to Gibbs Free Energy= 0.030038 Sum of electronic and zero-point Energies= 0.077120 Sum of electronic and thermal Energies= 0.080178 Sum of electronic and thermal Enthalpies= 0.081122 Sum of electronic and thermal Free Energies= 0.056235 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.874 8.219 52.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.875 Vibrational 32.096 2.258 0.578 Q Log10(Q) Ln(Q) Total Bot 0.152620D-13 -13.816388 -31.813410 Total V=0 0.403940D+10 9.606317 22.119362 Vib (Bot) 0.397937D-23 -23.400186 -53.880920 Vib (V=0) 0.105322D+01 0.022519 0.051852 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.657473D+03 2.817878 6.488403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017610 0.000030517 0.000000000 2 1 -0.000008962 -0.000000363 0.000000000 3 1 0.000004171 -0.000007941 0.000000000 4 6 -0.000017610 -0.000030517 0.000000000 5 1 0.000008962 0.000000363 0.000000000 6 1 -0.000004170 0.000007941 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030517 RMS 0.000012482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025646 RMS 0.000008843 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 0.36273 R2 0.01524 0.36273 R3 0.02626 0.02626 0.82168 R4 0.00042 0.00025 0.02626 0.36273 R5 0.00025 0.00042 0.02626 0.01524 0.36273 A1 0.00657 0.00657 -0.03388 -0.00071 -0.00071 A2 0.01503 -0.02160 0.01694 0.00131 -0.00060 A3 -0.02160 0.01503 0.01694 -0.00060 0.00131 A4 0.00131 -0.00060 0.01694 0.01503 -0.02160 A5 -0.00060 0.00131 0.01694 -0.02160 0.01503 A6 -0.00071 -0.00071 -0.03388 0.00657 0.00657 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 A1 A2 A3 A4 A5 A1 0.06823 A2 -0.03411 0.07683 A3 -0.03411 -0.04272 0.07683 A4 -0.00138 0.00423 -0.00285 0.07683 A5 -0.00138 -0.00285 0.00423 -0.04272 0.07683 A6 0.00276 -0.00138 -0.00138 -0.03411 -0.03411 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 A6 D1 D2 D3 A6 0.06823 D1 0.00000 0.11351 D2 0.00000 -0.05675 0.07048 D3 0.00000 -0.05675 0.03072 0.07048 Eigenvalues --- 0.02686 0.03975 0.09763 0.10094 0.10744 Eigenvalues --- 0.12010 0.18785 0.35235 0.35419 0.37354 Eigenvalues --- 0.37788 0.832321000.000001000.00000 Angle between quadratic step and forces= 41.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544 R2 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544 R3 2.50568 -0.00003 0.00000 -0.00005 -0.00005 2.50564 R4 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544 R5 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544 A1 1.99968 -0.00001 0.00000 -0.00012 -0.00012 1.99956 A2 2.14175 0.00001 0.00000 0.00006 0.00006 2.14181 A3 2.14175 0.00001 0.00000 0.00006 0.00006 2.14181 A4 2.14175 0.00001 0.00000 0.00006 0.00006 2.14181 A5 2.14175 0.00001 0.00000 0.00006 0.00006 2.14181 A6 1.99968 -0.00001 0.00000 -0.00012 -0.00012 1.99956 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 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.633683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3259 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7134 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7134 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7134 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5732 -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 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C2H4|PCUSER|23-Mar-2011|0||#N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||ETHYLENE_OPTFREQ1||0,1|C, -3.5347023185,-0.1998552108,0.|H,-3.0309829597,-1.1758049419,0.|H,-4.6 317354248,-0.2520991922,0.|C,-2.8719905715,0.9486030108,0.|H,-3.375709 9303,1.9245527419,0.|H,-1.7749574652,1.0008469922,0.||Version=IA32W-G0 3RevE.01|State=1-AG|HF=0.0261972|RMSD=0.000e+000|RMSF=1.248e-005|ZeroP oint=0.0509226|Thermal=0.0539809|Dipole=0.,0.,0.|DipoleDeriv=-0.106588 8,-0.0152811,-0.0000002,-0.0152793,-0.1242535,-0.0000003,0.000001,-0.0 000006,-0.293612,0.0151931,-0.0387148,0.,0.0099497,0.1002508,0.,0.,0., 0.1467939,0.0914148,0.0540029,0.,0.0053385,0.0240291,0.,0.,0.,0.146793 9,-0.1065903,-0.0152802,-0.0000002,-0.015282,-0.124252,-0.0000004,-0.0 00001,0.0000006,-0.293612,0.0151931,-0.0387148,0.,0.0099497,0.1002508, 0.,0.,0.,0.1467939,0.0914148,0.0540029,0.,0.0053385,0.0240291,0.,0.,0. ,0.1467939|PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.66558938,0.18544136, 0.87994543,-0.00000096,0.00000036,0.13255645,-0.09865601,0.11581380,0. 00000002,0.11203001,0.11388695,-0.25622819,-0.00000002,-0.12492100,0.3 0025546,0.00000017,0.,-0.04171637,0.00000009,-0.00000006,0.02323539,-0 .31628852,-0.01189629,0.00000003,-0.02058876,0.00752114,-0.00000010,0. 36136634,-0.00996946,-0.03859572,-0.00000001,0.02448317,-0.00209150,0. 00000005,0.01918582,0.05091913,0.00000010,-0.00000012,-0.04171637,-0.0 0000009,0.00000006,0.00864825,0.00000010,-0.00000005,0.02323539,-0.233 58853,-0.26270432,-0.00000081,0.00781088,0.00554322,0.00000015,-0.0248 6865,-0.03219772,0.00000007,0.66558943,-0.26270433,-0.53725456,0.00000 070,-0.01331021,-0.04027394,-0.00000003,-0.01334429,-0.00759439,-0.000 00017,0.18544139,0.87994537,0.00000101,-0.00000035,-0.05811384,-0.0000 0002,0.00000003,0.00449331,-0.00000003,0.,0.00449331,0.00000080,-0.000 00065,0.13255645,0.00781088,-0.01331020,0.00000002,-0.00103267,-0.0016 8745,0.00000009,0.00043749,-0.00037799,-0.00000009,-0.09865603,0.11581 376,-0.00000002,0.11203001,0.00554322,-0.04027393,-0.00000003,-0.00168 745,-0.00168214,-0.00000004,-0.00034295,0.00002081,0.00000005,0.113886 93,-0.25622821,0.00000002,-0.12492100,0.30025546,-0.00000018,-0.000000 03,0.00449331,-0.00000009,0.00000004,0.00995462,0.00000009,-0.00000005 ,-0.00461344,-0.00000015,0.00000003,-0.04171637,-0.00000009,0.00000006 ,0.02323539,-0.02486866,-0.01334430,0.00000003,0.00043749,-0.00034295, -0.00000009,-0.00005737,-0.00112376,0.00000008,-0.31628852,-0.01189629 ,-0.00000003,-0.02058876,0.00752114,0.00000010,0.36136634,-0.03219772, -0.00759440,0.,-0.00037799,0.00002081,0.00000005,-0.00112376,-0.002657 44,-0.00000005,-0.00996944,-0.03859568,0.00000001,0.02448317,-0.002091 50,-0.00000005,0.01918582,0.05091913,-0.00000010,0.00000011,0.00449331 ,0.00000009,-0.00000005,-0.00461344,-0.00000008,0.00000005,0.00995462, -0.00000008,0.00000015,-0.04171637,0.00000009,-0.00000006,0.00864825,- 0.00000010,0.00000005,0.02323539||-0.00001761,-0.00003052,0.,0.0000089 6,0.00000036,0.,-0.00000417,0.00000794,0.,0.00001761,0.00003052,0.,-0. 00000896,-0.00000036,0.,0.00000417,-0.00000794,0.|||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 12:35:03 2011.