Entering Link 1 = C:\G03W\l1.exe PID= 4476. 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 22-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\ethylene opt 1.chk --------------------------- # opt 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 opt 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66297 0. H 0.92408 1.25651 0. H -0.92406 1.25654 0. C 0. -0.66297 0. H -0.92408 -1.25651 0. H 0.92406 -1.25654 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3259 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5727 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7127 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7146 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.7127 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7146 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5727 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 0.000000 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325947 2.130343 2.130356 0.000000 5 H 2.130343 3.119460 2.513055 1.098280 0.000000 6 H 2.130356 2.513055 3.119472 1.098273 1.848140 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122156 29.8798977 24.8269937 Standard basis: VSTO-3G (5D, 7F) There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 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 19.4021639332 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. 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= 0.689D+00 DiagD=T ESCF= 2.794814 Diff=-0.154D+01 RMSDP= 0.408D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 0.856204 Diff=-0.194D+01 RMSDP= 0.995D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 0.723552 Diff=-0.133D+00 RMSDP= 0.378D-02. It= 4 PL= 0.549D-03 DiagD=F ESCF= 0.708923 Diff=-0.146D-01 RMSDP= 0.160D-03. It= 5 PL= 0.222D-03 DiagD=F ESCF= 0.712854 Diff= 0.393D-02 RMSDP= 0.609D-04. It= 6 PL= 0.876D-04 DiagD=F ESCF= 0.712850 Diff=-0.382D-05 RMSDP= 0.435D-04. It= 7 PL= 0.699D-05 DiagD=F ESCF= 0.712848 Diff=-0.132D-05 RMSDP= 0.210D-05. It= 8 PL= 0.256D-05 DiagD=F ESCF= 0.712849 Diff= 0.580D-06 RMSDP= 0.643D-06. 4-point extrapolation. It= 9 PL= 0.942D-06 DiagD=F ESCF= 0.712849 Diff=-0.413D-09 RMSDP= 0.359D-06. It= 10 PL= 0.140D-05 DiagD=F ESCF= 0.712849 Diff=-0.450D-09 RMSDP= 0.584D-06. It= 11 PL= 0.858D-06 DiagD=F ESCF= 0.712849 Diff= 0.438D-09 RMSDP= 0.205D-06. It= 12 PL= 0.320D-06 DiagD=F ESCF= 0.712849 Diff=-0.411D-10 RMSDP= 0.117D-06. It= 13 PL= 0.110D-07 DiagD=F ESCF= 0.712849 Diff=-0.978D-11 RMSDP= 0.314D-08. Energy= 0.026197232472 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52561 -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 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 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 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108978 3 H 0.108982 4 C -0.217960 5 H 0.108978 6 H 0.108982 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 0.000006981 -0.000031208 0.000000000 2 1 -0.000009205 0.000004164 0.000000000 3 1 0.000005268 0.000004515 0.000000000 4 6 -0.000006982 0.000031208 0.000000000 5 1 0.000009205 -0.000004165 0.000000000 6 1 -0.000005268 -0.000004515 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031208 RMS 0.000011416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022529 RMS 0.000008101 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= 7.50577269D-10. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003122 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 2.07545 -0.00001 0.00000 -0.00002 -0.00002 2.07543 R2 2.07544 0.00000 0.00000 -0.00001 -0.00001 2.07543 R3 2.50568 -0.00002 0.00000 -0.00004 -0.00004 2.50564 R4 2.07545 -0.00001 0.00000 -0.00002 -0.00002 2.07543 R5 2.07544 0.00000 0.00000 -0.00001 -0.00001 2.07543 A1 1.99967 -0.00001 0.00000 -0.00007 -0.00007 1.99961 A2 2.14174 0.00001 0.00000 0.00004 0.00004 2.14179 A3 2.14177 0.00000 0.00000 0.00002 0.00002 2.14179 A4 2.14174 0.00001 0.00000 0.00004 0.00004 2.14179 A5 2.14177 0.00000 0.00000 0.00002 0.00002 2.14179 A6 1.99967 -0.00001 0.00000 -0.00007 -0.00007 1.99961 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 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.592215D-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) 114.5727 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7146 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7127 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7146 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5727 -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 0.000000 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325947 2.130343 2.130356 0.000000 5 H 2.130343 3.119460 2.513055 1.098280 0.000000 6 H 2.130356 2.513055 3.119472 1.098273 1.848140 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122156 29.8798977 24.8269937 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52561 -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 0.891022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 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 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108978 3 H 0.108982 4 C -0.217960 5 H 0.108978 6 H 0.108982 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|22-Mar-2011|0||# opt am1 geom=c onnectivity||ethylene opt 1||0,1|C,0.,0.66297364,0.|H,0.92408314,1.256 51393,0.|H,-0.92405713,1.25654069,0.|C,0.,-0.66297364,0.|H,-0.92408314 ,-1.25651393,0.|H,0.92405713,-1.25654069,0.||Version=IA32W-G03RevE.01| State=1-AG|HF=0.0261972|RMSD=0.000e+000|RMSF=1.142e-005|Thermal=0.|Dip ole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 10:53:54 2011.