Entering Link 1 = C:\G03W\l1.exe PID= 3124. 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\Tues Mod 3\ethene 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; ---------- ethene opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2459 -0.83607 0. H -0.71274 -1.76377 0. H -2.3159 -0.83607 0. C -0.57063 0.33891 0. H -1.10379 1.26662 0. H 0.49937 0.33891 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 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 -1.245902 -0.836066 0.000000 2 1 0 -0.712738 -1.763770 0.000000 3 1 0 -2.315902 -0.836066 0.000000 4 6 0 -0.570627 0.338912 0.000000 5 1 0 -1.103791 1.266617 0.000000 6 1 0 0.499373 0.338912 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648691 29.8053185 24.7569804 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 19.5356096579 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= 0.692D+00 DiagD=T ESCF= 2.939079 Diff=-0.140D+01 RMSDP= 0.408D+00. It= 2 PL= 0.540D-01 DiagD=T ESCF= 0.960886 Diff=-0.198D+01 RMSDP= 0.989D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.827724 Diff=-0.133D+00 RMSDP= 0.371D-02. It= 4 PL= 0.469D-03 DiagD=F ESCF= 0.813380 Diff=-0.143D-01 RMSDP= 0.148D-03. It= 5 PL= 0.195D-03 DiagD=F ESCF= 0.817222 Diff= 0.384D-02 RMSDP= 0.582D-04. It= 6 PL= 0.799D-04 DiagD=F ESCF= 0.817218 Diff=-0.350D-05 RMSDP= 0.450D-04. It= 7 PL= 0.542D-05 DiagD=F ESCF= 0.817217 Diff=-0.140D-05 RMSDP= 0.206D-05. It= 8 PL= 0.180D-05 DiagD=F ESCF= 0.817217 Diff= 0.641D-06 RMSDP= 0.615D-06. 4-point extrapolation. It= 9 PL= 0.622D-06 DiagD=F ESCF= 0.817217 Diff=-0.389D-09 RMSDP= 0.336D-06. It= 10 PL= 0.113D-05 DiagD=F ESCF= 0.817217 Diff=-0.557D-09 RMSDP= 0.771D-06. It= 11 PL= 0.759D-06 DiagD=F ESCF= 0.817217 Diff= 0.583D-09 RMSDP= 0.268D-06. It= 12 PL= 0.259D-06 DiagD=F ESCF= 0.817217 Diff=-0.708D-10 RMSDP= 0.148D-06. It= 13 PL= 0.739D-08 DiagD=F ESCF= 0.817217 Diff=-0.152D-10 RMSDP= 0.253D-08. Energy= 0.030032770962 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) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21893 -0.81197 -0.59058 -0.51860 -0.44746 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15889 0.16670 0.18830 0.20631 Alpha virt. eigenvalues -- 0.20973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889439 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889439 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890162 Mulliken atomic charges: 1 1 C -0.220399 2 H 0.110561 3 H 0.109838 4 C -0.220399 5 H 0.110561 6 H 0.109838 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 0.027697516 0.049306407 0.000000000 2 1 0.004968518 -0.019230001 0.000000000 3 1 -0.019388419 -0.005681782 0.000000000 4 6 -0.027697516 -0.049306407 0.000000000 5 1 -0.004968519 0.019230001 0.000000000 6 1 0.019388420 0.005681783 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049306407 RMS 0.021084346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027766499 RMS 0.013148573 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= 1.51571614D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02625244 RMS(Int)= 0.00060038 Iteration 2 RMS(Cart)= 0.00069454 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01915 0.00000 0.05128 0.05128 2.07329 R2 2.02201 0.01939 0.00000 0.05191 0.05191 2.07392 R3 2.56096 -0.02777 0.00000 -0.05164 -0.05164 2.50932 R4 2.02201 0.01915 0.00000 0.05128 0.05128 2.07329 R5 2.02201 0.01939 0.00000 0.05191 0.05191 2.07392 A1 2.09241 -0.00738 0.00000 -0.04585 -0.04585 2.04657 A2 2.09836 0.00328 0.00000 0.02037 0.02037 2.11873 A3 2.09241 0.00410 0.00000 0.02547 0.02547 2.11789 A4 2.09836 0.00328 0.00000 0.02037 0.02037 2.11873 A5 2.09241 0.00410 0.00000 0.02547 0.02547 2.11789 A6 2.09241 -0.00738 0.00000 -0.04585 -0.04585 2.04657 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 0.027766 0.000450 NO RMS Force 0.013149 0.000300 NO Maximum Displacement 0.043290 0.001800 NO RMS Displacement 0.026338 0.001200 NO Predicted change in Energy=-3.222632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239936 -0.823734 0.000000 2 1 0 -0.714152 -1.786679 0.000000 3 1 0 -2.337091 -0.850080 0.000000 4 6 0 -0.576593 0.326580 0.000000 5 1 0 -1.102377 1.289525 0.000000 6 1 0 0.520562 0.352926 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097138 0.000000 3 H 1.097471 1.873806 0.000000 4 C 1.327874 2.117731 2.117518 0.000000 5 H 2.117731 3.100604 2.470309 1.097138 0.000000 6 H 2.117518 2.470309 3.100548 1.097471 1.873806 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 0.663937 0.000000 2 1 0 -0.936521 1.235462 0.000000 3 1 0 0.937285 1.234847 0.000000 4 6 0 0.000000 -0.663937 0.000000 5 1 0 0.936521 -1.235462 0.000000 6 1 0 -0.937285 -1.234847 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.8179730 30.2085555 24.9344693 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 19.4251260789 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (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= 0.701D+00 DiagD=T ESCF= 37.825583 Diff= 0.335D+02 RMSDP= 0.408D+00. It= 2 PL= 0.448D-01 DiagD=T ESCF= 15.013509 Diff=-0.228D+02 RMSDP= 0.123D+00. It= 3 PL= 0.977D-01 DiagD=F ESCF= 3.390182 Diff=-0.116D+02 RMSDP= 0.119D+00. It= 4 PL= 0.632D-02 DiagD=F ESCF= -2.562975 Diff=-0.595D+01 RMSDP= 0.208D-01. It= 5 PL= 0.636D-01 DiagD=F ESCF= 0.983272 Diff= 0.355D+01 RMSDP= 0.233D-01. It= 6 PL= 0.102D-01 DiagD=F ESCF= 0.788763 Diff=-0.195D+00 RMSDP= 0.213D-02. It= 7 PL= 0.253D-02 DiagD=F ESCF= 0.709014 Diff=-0.797D-01 RMSDP= 0.636D-03. It= 8 PL= 0.280D-03 DiagD=F ESCF= 0.722081 Diff= 0.131D-01 RMSDP= 0.145D-03. It= 9 PL= 0.926D-04 DiagD=F ESCF= 0.722068 Diff=-0.126D-04 RMSDP= 0.381D-04. It= 10 PL= 0.117D-04 DiagD=F ESCF= 0.722067 Diff=-0.103D-05 RMSDP= 0.321D-05. It= 11 PL= 0.563D-05 DiagD=F ESCF= 0.722068 Diff= 0.374D-06 RMSDP= 0.169D-05. It= 12 PL= 0.137D-05 DiagD=F ESCF= 0.722068 Diff=-0.199D-08 RMSDP= 0.408D-06. It= 13 PL= 0.789D-07 DiagD=F ESCF= 0.722068 Diff=-0.110D-09 RMSDP= 0.220D-07. Energy= 0.026536022637 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 0.001882322 0.003757673 0.000000000 2 1 -0.002900111 -0.001945198 0.000000000 3 1 -0.000048235 -0.003521036 0.000000000 4 6 -0.001882322 -0.003757672 0.000000000 5 1 0.002900111 0.001945198 0.000000000 6 1 0.000048236 0.003521035 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757673 RMS 0.002166864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004835967 RMS 0.002306124 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 -0.5933589E-03 0.1194516E-02 0.4967358 Update second derivatives using D2CorL and points 1 2 Trust test= 1.09D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 RFO step: Lambda= 1.74267559D-04. Quartic linear search produced a step of 0.10716. Iteration 1 RMS(Cart)= 0.03099779 RMS(Int)= 0.00041272 Iteration 2 RMS(Cart)= 0.00041433 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 2.07329 0.00032 0.00550 -0.00110 0.00439 2.07768 R2 2.07392 0.00013 0.00556 -0.00200 0.00357 2.07748 R3 2.50932 0.00201 -0.00553 0.00877 0.00324 2.51256 R4 2.07329 0.00032 0.00550 -0.00110 0.00439 2.07768 R5 2.07392 0.00013 0.00556 -0.00200 0.00357 2.07748 A1 2.04657 -0.00484 -0.00491 -0.04948 -0.05439 1.99218 A2 2.11873 0.00237 0.00218 0.02440 0.02659 2.14531 A3 2.11789 0.00246 0.00273 0.02508 0.02781 2.14570 A4 2.11873 0.00237 0.00218 0.02440 0.02659 2.14531 A5 2.11789 0.00246 0.00273 0.02508 0.02781 2.14570 A6 2.04657 -0.00484 -0.00491 -0.04948 -0.05439 1.99218 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 0.004836 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.058092 0.001800 NO RMS Displacement 0.031020 0.001200 NO Predicted change in Energy=-3.975464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240604 -0.824338 0.000000 2 1 0 -0.739950 -1.803196 0.000000 3 1 0 -2.338509 -0.880821 0.000000 4 6 0 -0.575925 0.327185 0.000000 5 1 0 -1.076579 1.306042 0.000000 6 1 0 0.521980 0.383667 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099462 0.000000 3 H 1.099358 1.845580 0.000000 4 C 1.329587 2.136685 2.136815 0.000000 5 H 2.136685 3.127408 2.524844 1.099462 0.000000 6 H 2.136815 2.524844 3.127512 1.099358 1.845580 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 0.664794 0.000000 2 1 0 0.922947 1.262275 0.000000 3 1 0 -0.922633 1.262569 0.000000 4 6 0 0.000000 -0.664794 0.000000 5 1 0 -0.922947 -1.262275 0.000000 6 1 0 0.922633 -1.262569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2197593 29.6731338 24.6955745 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 19.3627934332 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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= 0.699D+00 DiagD=T ESCF= 36.880012 Diff= 0.325D+02 RMSDP= 0.408D+00. It= 2 PL= 0.451D-01 DiagD=T ESCF= 14.966056 Diff=-0.219D+02 RMSDP= 0.123D+00. It= 3 PL= 0.960D-01 DiagD=F ESCF= 3.426327 Diff=-0.115D+02 RMSDP= 0.120D+00. It= 4 PL= 0.621D-02 DiagD=F ESCF= -2.648480 Diff=-0.607D+01 RMSDP= 0.211D-01. It= 5 PL= 0.641D-01 DiagD=F ESCF= 0.985295 Diff= 0.363D+01 RMSDP= 0.240D-01. It= 6 PL= 0.992D-02 DiagD=F ESCF= 0.782508 Diff=-0.203D+00 RMSDP= 0.207D-02. It= 7 PL= 0.264D-02 DiagD=F ESCF= 0.701002 Diff=-0.815D-01 RMSDP= 0.653D-03. It= 8 PL= 0.277D-03 DiagD=F ESCF= 0.713894 Diff= 0.129D-01 RMSDP= 0.139D-03. It= 9 PL= 0.926D-04 DiagD=F ESCF= 0.713882 Diff=-0.117D-04 RMSDP= 0.399D-04. It= 10 PL= 0.927D-05 DiagD=F ESCF= 0.713881 Diff=-0.111D-05 RMSDP= 0.302D-05. It= 11 PL= 0.956D-05 DiagD=F ESCF= 0.713881 Diff= 0.454D-06 RMSDP= 0.218D-05. It= 12 PL= 0.219D-05 DiagD=F ESCF= 0.713881 Diff=-0.333D-08 RMSDP= 0.599D-06. It= 13 PL= 0.195D-06 DiagD=F ESCF= 0.713881 Diff=-0.236D-09 RMSDP= 0.523D-07. Energy= 0.026235163351 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 0.002275865 0.003765746 0.000000000 2 1 0.000196989 0.001169088 0.000000000 3 1 0.000860289 0.000773138 0.000000000 4 6 -0.002275865 -0.003765746 0.000000000 5 1 -0.000196989 -0.001169089 0.000000000 6 1 -0.000860289 -0.000773138 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003765746 RMS 0.001567156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006609818 RMS 0.001891376 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 0.1940584E-03 0.6718631E-03 0.2888362 Update second derivatives using D2CorL and points 2 3 Trust test= 7.57D-01 RLast= 9.46D-02 DXMaxT set to 4.21D-01 RFO step: Lambda= 1.07732999D-05. Quartic linear search produced a step of -0.19854. Iteration 1 RMS(Cart)= 0.00627675 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000691 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 2.07768 -0.00095 -0.00087 -0.00151 -0.00238 2.07530 R2 2.07748 -0.00090 -0.00071 -0.00155 -0.00226 2.07522 R3 2.51256 -0.00661 -0.00064 -0.00802 -0.00866 2.50389 R4 2.07768 -0.00095 -0.00087 -0.00151 -0.00238 2.07530 R5 2.07748 -0.00090 -0.00071 -0.00155 -0.00226 2.07522 A1 1.99218 0.00099 0.01080 -0.00436 0.00644 1.99862 A2 2.14531 -0.00048 -0.00528 0.00219 -0.00309 2.14223 A3 2.14570 -0.00052 -0.00552 0.00217 -0.00335 2.14234 A4 2.14531 -0.00048 -0.00528 0.00219 -0.00309 2.14223 A5 2.14570 -0.00052 -0.00552 0.00217 -0.00335 2.14234 A6 1.99218 0.00099 0.01080 -0.00436 0.00644 1.99862 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 0.006610 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.010586 0.001800 NO RMS Displacement 0.006277 0.001200 NO Predicted change in Energy=-4.256354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239408 -0.822382 0.000000 2 1 0 -0.736227 -1.798523 0.000000 3 1 0 -2.336297 -0.875219 0.000000 4 6 0 -0.577121 0.325228 0.000000 5 1 0 -1.080302 1.301369 0.000000 6 1 0 0.519768 0.378065 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098200 0.000000 3 H 1.098161 1.847354 0.000000 4 C 1.325003 2.129703 2.129736 0.000000 5 H 2.129703 3.118930 2.512978 1.098200 0.000000 6 H 2.129736 2.512978 3.118947 1.098161 1.847354 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 0.662502 0.000000 2 1 0 0.923728 1.256447 0.000000 3 1 0 -0.923626 1.256532 0.000000 4 6 0 0.000000 -0.662502 0.000000 5 1 0 -0.923728 -1.256447 0.000000 6 1 0 0.923626 -1.256532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9372061 29.9071258 24.8493659 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 19.4088769790 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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= 2.685505 Diff=-0.165D+01 RMSDP= 0.408D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.845577 Diff=-0.184D+01 RMSDP= 0.950D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 0.723191 Diff=-0.122D+00 RMSDP= 0.370D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 0.709256 Diff=-0.139D-01 RMSDP= 0.252D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 0.712897 Diff= 0.364D-02 RMSDP= 0.104D-03. 3-point extrapolation. It= 6 PL= 0.241D-03 DiagD=F ESCF= 0.712886 Diff=-0.107D-04 RMSDP= 0.771D-04. It= 7 PL= 0.510D-03 DiagD=F ESCF= 0.712851 Diff=-0.356D-04 RMSDP= 0.128D-03. It= 8 PL= 0.295D-03 DiagD=F ESCF= 0.712888 Diff= 0.368D-04 RMSDP= 0.542D-04. It= 9 PL= 0.125D-03 DiagD=F ESCF= 0.712885 Diff=-0.289D-05 RMSDP= 0.409D-04. It= 10 PL= 0.229D-05 DiagD=F ESCF= 0.712884 Diff=-0.115D-05 RMSDP= 0.825D-06. It= 11 PL= 0.912D-06 DiagD=F ESCF= 0.712884 Diff= 0.491D-06 RMSDP= 0.314D-06. 4-point extrapolation. It= 12 PL= 0.355D-06 DiagD=F ESCF= 0.712884 Diff=-0.991D-10 RMSDP= 0.192D-06. It= 13 PL= 0.999D-06 DiagD=F ESCF= 0.712884 Diff=-0.249D-09 RMSDP= 0.524D-06. It= 14 PL= 0.604D-06 DiagD=F ESCF= 0.712884 Diff= 0.275D-09 RMSDP= 0.190D-06. It= 15 PL= 0.243D-06 DiagD=F ESCF= 0.712884 Diff=-0.364D-10 RMSDP= 0.123D-06. It= 16 PL= 0.351D-07 DiagD=F ESCF= 0.712884 Diff=-0.104D-10 RMSDP= 0.774D-08. Energy= 0.026198518409 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 -0.000613155 -0.001123421 0.000000000 2 1 0.000075948 -0.000085437 0.000000000 3 1 -0.000133118 0.000027859 0.000000000 4 6 0.000613155 0.001123421 0.000000000 5 1 -0.000075948 0.000085437 0.000000000 6 1 0.000133118 -0.000027859 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123421 RMS 0.000430710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001357940 RMS 0.000369261 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 0.1208734E-04 0.2055202E-04 0.5881339 Update second derivatives using D2CorL and points 3 4 Trust test= 8.61D-01 RLast= 1.49D-02 DXMaxT set to 4.21D-01 RFO step: Lambda= 2.77184448D-07. Quartic linear search produced a step of -0.12318. Iteration 1 RMS(Cart)= 0.00052247 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 2.07530 0.00011 0.00029 -0.00014 0.00015 2.07545 R2 2.07522 0.00013 0.00028 -0.00007 0.00021 2.07543 R3 2.50389 0.00136 0.00107 0.00072 0.00178 2.50568 R4 2.07530 0.00011 0.00029 -0.00014 0.00015 2.07545 R5 2.07522 0.00013 0.00028 -0.00007 0.00021 2.07543 A1 1.99862 0.00004 -0.00079 0.00185 0.00105 1.99967 A2 2.14223 -0.00002 0.00038 -0.00087 -0.00048 2.14174 A3 2.14234 -0.00003 0.00041 -0.00098 -0.00057 2.14177 A4 2.14223 -0.00002 0.00038 -0.00087 -0.00048 2.14174 A5 2.14234 -0.00003 0.00041 -0.00098 -0.00057 2.14177 A6 1.99862 0.00004 -0.00079 0.00185 0.00105 1.99967 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 0.001358 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.323741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239628 -0.822800 0.000000 2 1 0 -0.735909 -1.798754 0.000000 3 1 0 -2.336657 -0.875051 0.000000 4 6 0 -0.576901 0.325646 0.000000 5 1 0 -1.080620 1.301601 0.000000 6 1 0 0.520128 0.377897 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 3.119459 2.513054 1.098280 0.000000 6 H 2.130356 2.513054 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): 146.8122372 29.8799025 24.8269977 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 19.4021654384 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) 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= 2.693563 Diff=-0.164D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.846126 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=-0.999D-10 RMSDP= 0.193D-06. It= 13 PL= 0.102D-05 DiagD=F ESCF= 0.712849 Diff=-0.258D-09 RMSDP= 0.535D-06. It= 14 PL= 0.615D-06 DiagD=F ESCF= 0.712849 Diff= 0.286D-09 RMSDP= 0.195D-06. It= 15 PL= 0.248D-06 DiagD=F ESCF= 0.712849 Diff=-0.375D-10 RMSDP= 0.127D-06. It= 16 PL= 0.354D-07 DiagD=F ESCF= 0.712849 Diff=-0.112D-10 RMSDP= 0.797D-08. Energy= 0.026197232465 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 0.000021585 0.000023454 0.000000000 2 1 -0.000010030 0.000000932 0.000000000 3 1 0.000002246 -0.000006548 0.000000000 4 6 -0.000021585 -0.000023453 0.000000000 5 1 0.000010030 -0.000000932 0.000000000 6 1 -0.000002245 0.000006548 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023454 RMS 0.000011379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022347 RMS 0.000008058 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 0.7385656E-07 0.7978717E-07 0.9256697 Update second derivatives using D2CorL and points 4 5 Trust test= 9.71D-01 RLast= 2.58D-03 DXMaxT set to 4.21D-01 RFO step: Lambda= 5.89197105D-10. Quartic linear search produced a step of -0.02760. Iteration 1 RMS(Cart)= 0.00005397 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 0.00000 -0.00001 2.07544 R2 2.07543 0.00000 -0.00001 0.00001 0.00000 2.07544 R3 2.50568 -0.00002 -0.00005 0.00001 -0.00004 2.50564 R4 2.07545 -0.00001 0.00000 0.00000 -0.00001 2.07544 R5 2.07543 0.00000 -0.00001 0.00001 0.00000 2.07544 A1 1.99967 -0.00001 -0.00003 -0.00008 -0.00011 1.99956 A2 2.14174 0.00001 0.00001 0.00005 0.00007 2.14181 A3 2.14177 0.00000 0.00002 0.00003 0.00004 2.14182 A4 2.14174 0.00001 0.00001 0.00005 0.00007 2.14181 A5 2.14177 0.00000 0.00002 0.00003 0.00004 2.14182 A6 1.99967 -0.00001 -0.00003 -0.00008 -0.00011 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 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.278454D-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 -1.239628 -0.822800 0.000000 2 1 0 -0.735909 -1.798754 0.000000 3 1 0 -2.336657 -0.875051 0.000000 4 6 0 -0.576901 0.325646 0.000000 5 1 0 -1.080620 1.301601 0.000000 6 1 0 0.520128 0.377897 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 3.119459 2.513054 1.098280 0.000000 6 H 2.130356 2.513054 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): 146.8122372 29.8799025 24.8269977 ********************************************************************** 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 4.217959 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 4.217959 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 -0.217959 2 H 0.108978 3 H 0.108982 4 C -0.217959 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||ethene opt||0,1|C,-1.2396279938,-0.8228000373,0.|H,-0.735 909144,-1.7987543706,0.|H,-2.3366571974,-0.8750511575,0.|C,-0.57690097 62,0.3256462173,0.|H,-1.080619826,1.3016005506,0.|H,0.5201282274,0.377 8973375,0.||Version=IA32W-G03RevE.01|State=1-AG|HF=0.0261972|RMSD=0.00 0e+000|RMSF=1.138e-005|Thermal=0.|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]| |@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 11:04:11 2011.