Entering Link 1 = C:\G03W\l1.exe PID= 5624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.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, 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-G03RevC.01 3-Apr-2004 25-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\ethene.chk Default route: MaxDisk=2000MB --------------------------- # 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(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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49028 0.19723 -0.00001 C 0.86492 0.19721 0. H -1.02527 1.12388 -0.00003 H -1.02529 -0.72941 0.00001 H 1.39991 -0.72945 0.00002 H 1.39993 1.12385 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0002 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0002 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 -0.490280 0.197226 -0.000006 2 6 0 0.864920 0.197206 0.000001 3 1 0 -1.025267 1.123881 -0.000028 4 1 0 -1.025294 -0.729414 0.000012 5 1 0 1.399906 -0.729449 0.000021 6 1 0 1.399933 1.123845 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677600 0.000000 -0.000003 2 6 0 0.677600 0.000000 0.000003 3 1 0 -1.212600 0.926647 -0.000026 4 1 0 -1.212600 -0.926647 0.000014 5 1 0 1.212600 -0.926647 0.000023 6 1 0 1.212600 0.926647 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967691 29.8211117 24.7630443 Standard basis: VSTO-3G (5D, 7F) There are 12 symmetry adapted basis functions of A 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 19.5368247589 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=-0.387D-09 RMSDP= 0.334D-06. It= 10 PL= 0.110D-05 DiagD=F ESCF= 0.818361 Diff=-0.545D-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=-0.694D-10 RMSDP= 0.146D-06. It= 13 PL= 0.732D-08 DiagD=F ESCF= 0.818361 Diff=-0.150D-10 RMSDP= 0.244D-08. Energy= 0.030074817796 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 C 0.000000 4.220523 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889739 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.889739 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 C -0.220523 3 H 0.110261 4 H 0.110261 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 C 0.000000 3 H 0.000000 4 H 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 0.056568521 -0.000000821 0.000000269 2 6 -0.056568519 0.000000817 -0.000000261 3 1 -0.014505365 0.013857921 -0.000000299 4 1 -0.014505769 -0.013857501 0.000000159 5 1 0.014505363 -0.013857918 0.000000399 6 1 0.014505769 0.013857501 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.056568521 RMS 0.021094740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027557387 RMS 0.013134626 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= 1.52195869D-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 2.56096 -0.02756 0.00000 -0.05126 -0.05126 2.50970 R2 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 R3 2.02201 0.01925 0.00000 0.05156 0.05156 2.07356 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 0.00380 0.00000 0.02357 0.02357 2.11796 A2 2.09440 0.00380 0.00000 0.02357 0.02357 2.11796 A3 2.09440 -0.00759 0.00000 -0.04713 -0.04713 2.04726 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 0.042178 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 -0.476717 0.197225 -0.000004 2 6 0 0.851357 0.197206 0.000002 3 1 0 -1.047586 1.134316 -0.000027 4 1 0 -1.047613 -0.739849 0.000009 5 1 0 1.422226 -0.739885 0.000022 6 1 0 1.422253 1.134280 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328074 0.000000 3 H 1.097283 2.117584 0.000000 4 H 1.097283 2.117584 1.874165 0.000000 5 H 2.117584 1.097283 3.100419 2.469839 0.000000 6 H 2.117584 1.097283 2.469839 3.100419 1.874165 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664037 0.000000 0.000003 2 6 0 -0.664037 0.000000 -0.000004 3 1 0 1.234920 0.937082 0.000026 4 1 0 1.234920 -0.937082 -0.000011 5 1 0 -1.234920 -0.937082 -0.000024 6 1 0 -1.234920 0.937082 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7632869 30.2069967 24.9317400 Standard basis: VSTO-3G (5D, 7F) There are 12 symmetry adapted basis functions of A 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 19.4243783645 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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= 0.715D+00 DiagD=T ESCF= 16.658936 Diff= 0.123D+02 RMSDP= 0.408D+00. It= 2 PL= 0.247D-01 DiagD=T ESCF= 2.245136 Diff=-0.144D+02 RMSDP= 0.357D-01. It= 3 PL= 0.181D-01 DiagD=F ESCF= 0.874454 Diff=-0.137D+01 RMSDP= 0.252D-01. It= 4 PL= 0.245D-02 DiagD=F ESCF= 0.492359 Diff=-0.382D+00 RMSDP= 0.545D-02. It= 5 PL= 0.295D-02 DiagD=F ESCF= 0.726322 Diff= 0.234D+00 RMSDP= 0.189D-02. It= 6 PL= 0.126D-02 DiagD=F ESCF= 0.722699 Diff=-0.362D-02 RMSDP= 0.105D-02. It= 7 PL= 0.682D-04 DiagD=F ESCF= 0.721980 Diff=-0.719D-03 RMSDP= 0.117D-03. It= 8 PL= 0.622D-04 DiagD=F ESCF= 0.722324 Diff= 0.344D-03 RMSDP= 0.436D-04. 4-point extrapolation. It= 9 PL= 0.254D-04 DiagD=F ESCF= 0.722322 Diff=-0.196D-05 RMSDP= 0.222D-04. It= 10 PL= 0.296D-04 DiagD=F ESCF= 0.722321 Diff=-0.552D-06 RMSDP= 0.231D-04. It= 11 PL= 0.192D-04 DiagD=F ESCF= 0.722321 Diff= 0.432D-06 RMSDP= 0.842D-05. It= 12 PL= 0.722D-05 DiagD=F ESCF= 0.722321 Diff=-0.681D-07 RMSDP= 0.452D-05. It= 13 PL= 0.368D-06 DiagD=F ESCF= 0.722321 Diff=-0.139D-07 RMSDP= 0.207D-06. It= 14 PL= 0.166D-06 DiagD=F ESCF= 0.722321 Diff= 0.557D-08 RMSDP= 0.938D-07. Energy= 0.026545340621 NIter= 15. Dipole moment= 0.000000 0.000000 0.000002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004504016 -0.000000064 -0.000000268 2 6 -0.004504014 0.000000065 -0.000000311 3 1 -0.003141410 -0.001650029 0.000000128 4 1 -0.003141362 0.001650119 0.000000132 5 1 0.003141409 0.001650029 0.000000083 6 1 0.003141361 -0.001650120 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504016 RMS 0.002247672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004895318 RMS 0.002318547 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 -0.6323971E-03 0.1208844E-02 0.5231421 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= 1.77126583D-04. Quartic linear search produced a step of 0.11444. Iteration 1 RMS(Cart)= 0.03134079 RMS(Int)= 0.00042597 Iteration 2 RMS(Cart)= 0.00042748 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 2.50970 0.00178 -0.00587 0.00852 0.00266 2.51235 R2 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 R3 2.07356 0.00023 0.00590 -0.00203 0.00387 2.07743 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 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A2 2.11796 0.00245 0.00270 0.02494 0.02764 2.14560 A3 2.04726 -0.00490 -0.00539 -0.04989 -0.05528 1.99198 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 -0.00003 -0.00003 3.14156 D2 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D3 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.051958 0.001800 NO RMS Displacement 0.031364 0.001200 NO Predicted change in Energy=-4.074792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477420 0.197225 -0.000021 2 6 0 0.852060 0.197206 -0.000015 3 1 0 -1.075081 1.119898 -0.000028 4 1 0 -1.075108 -0.725430 0.000027 5 1 0 1.449721 -0.725466 0.000021 6 1 0 1.449748 1.119861 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329480 0.000000 3 H 1.099329 2.136641 0.000000 4 H 1.099329 2.136641 1.845328 0.000000 5 H 2.136641 1.099329 3.127299 2.524829 0.000000 6 H 2.136641 1.099329 2.524829 3.127299 1.845328 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664740 0.000000 -0.000009 2 6 0 -0.664740 0.000000 -0.000003 3 1 0 1.262415 -0.922664 -0.000016 4 1 0 1.262415 0.922664 0.000039 5 1 0 -1.262415 0.922664 0.000033 6 1 0 -1.262415 -0.922664 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2600721 29.6762523 24.6988688 Standard basis: VSTO-3G (5D, 7F) There are 12 symmetry adapted basis functions of A 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 19.3641760344 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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= 36.880819 Diff= 0.325D+02 RMSDP= 0.408D+00. It= 2 PL= 0.451D-01 DiagD=T ESCF= 14.968356 Diff=-0.219D+02 RMSDP= 0.123D+00. It= 3 PL= 0.961D-01 DiagD=F ESCF= 3.427245 Diff=-0.115D+02 RMSDP= 0.120D+00. It= 4 PL= 0.621D-02 DiagD=F ESCF= -2.649266 Diff=-0.608D+01 RMSDP= 0.211D-01. It= 5 PL= 0.641D-01 DiagD=F ESCF= 0.985391 Diff= 0.363D+01 RMSDP= 0.240D-01. It= 6 PL= 0.994D-02 DiagD=F ESCF= 0.782637 Diff=-0.203D+00 RMSDP= 0.207D-02. It= 7 PL= 0.265D-02 DiagD=F ESCF= 0.700922 Diff=-0.817D-01 RMSDP= 0.655D-03. It= 8 PL= 0.277D-03 DiagD=F ESCF= 0.713858 Diff= 0.129D-01 RMSDP= 0.139D-03. It= 9 PL= 0.928D-04 DiagD=F ESCF= 0.713847 Diff=-0.118D-04 RMSDP= 0.400D-04. It= 10 PL= 0.927D-05 DiagD=F ESCF= 0.713845 Diff=-0.111D-05 RMSDP= 0.303D-05. It= 11 PL= 0.962D-05 DiagD=F ESCF= 0.713846 Diff= 0.455D-06 RMSDP= 0.219D-05. It= 12 PL= 0.219D-05 DiagD=F ESCF= 0.713846 Diff=-0.335D-08 RMSDP= 0.601D-06. It= 13 PL= 0.197D-06 DiagD=F ESCF= 0.713846 Diff=-0.237D-09 RMSDP= 0.527D-07. Energy= 0.026233867377 NIter= 14. Dipole moment= 0.000000 0.000000 0.000026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004289602 -0.000000065 0.000003359 2 6 -0.004289602 0.000000061 0.000003301 3 1 0.001079922 -0.000325639 -0.000001152 4 1 0.001079932 0.000325610 -0.000002166 5 1 -0.001079921 0.000325640 -0.000001178 6 1 -0.001079932 -0.000325608 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289602 RMS 0.001525533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006449456 RMS 0.001844254 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 0.1928541E-03 0.6654971E-03 0.2897895 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= 1.04416729D-05. Quartic linear search produced a step of -0.19406. Iteration 1 RMS(Cart)= 0.00631162 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51235 -0.00645 -0.00052 -0.00801 -0.00852 2.50383 R2 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 R3 2.07743 -0.00086 -0.00075 -0.00144 -0.00219 2.07524 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 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A2 2.14560 -0.00051 -0.00536 0.00204 -0.00333 2.14228 A3 1.99198 0.00101 0.01073 -0.00407 0.00665 1.99863 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 0.00665 1.99863 D1 3.14156 0.00001 0.00001 0.00015 0.00016 -3.14147 D2 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D3 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 Item Value Threshold Converged? Maximum Force 0.006449 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.011256 0.001800 NO RMS Displacement 0.006312 0.001200 NO Predicted change in Energy=-4.136979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475165 0.197225 0.000059 2 6 0 0.849804 0.197206 0.000065 3 1 0 -1.069125 1.120906 -0.000021 4 1 0 -1.069152 -0.726438 -0.000060 5 1 0 1.443765 -0.726474 0.000028 6 1 0 1.443792 1.120869 -0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324969 0.000000 3 H 1.098169 2.129674 0.000000 4 H 1.098169 2.129674 1.847344 0.000000 5 H 2.129674 1.098169 3.118883 2.512917 0.000000 6 H 2.129674 1.098169 2.512917 3.118883 1.847344 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662485 0.000000 -0.000021 2 6 0 -0.662485 0.000000 -0.000027 3 1 0 1.256458 0.923672 0.000059 4 1 0 1.256458 -0.923672 0.000098 5 1 0 -1.256458 -0.923672 0.000010 6 1 0 -1.256458 0.923672 0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9388620 29.9086475 24.8504639 Standard basis: VSTO-3G (5D, 7F) There are 12 symmetry adapted basis functions of A 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 19.4092304621 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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= 0.698D+00 DiagD=T ESCF= 36.844189 Diff= 0.325D+02 RMSDP= 0.408D+00. It= 2 PL= 0.452D-01 DiagD=T ESCF= 14.849401 Diff=-0.220D+02 RMSDP= 0.123D+00. It= 3 PL= 0.954D-01 DiagD=F ESCF= 3.395146 Diff=-0.115D+02 RMSDP= 0.120D+00. It= 4 PL= 0.623D-02 DiagD=F ESCF= -2.628227 Diff=-0.602D+01 RMSDP= 0.210D-01. It= 5 PL= 0.633D-01 DiagD=F ESCF= 0.980155 Diff= 0.361D+01 RMSDP= 0.237D-01. It= 6 PL= 0.991D-02 DiagD=F ESCF= 0.777708 Diff=-0.202D+00 RMSDP= 0.214D-02. It= 7 PL= 0.247D-02 DiagD=F ESCF= 0.700593 Diff=-0.771D-01 RMSDP= 0.615D-03. It= 8 PL= 0.272D-03 DiagD=F ESCF= 0.712900 Diff= 0.123D-01 RMSDP= 0.144D-03. It= 9 PL= 0.897D-04 DiagD=F ESCF= 0.712887 Diff=-0.122D-04 RMSDP= 0.369D-04. It= 10 PL= 0.111D-04 DiagD=F ESCF= 0.712886 Diff=-0.966D-06 RMSDP= 0.310D-05. It= 11 PL= 0.546D-05 DiagD=F ESCF= 0.712887 Diff= 0.351D-06 RMSDP= 0.173D-05. It= 12 PL= 0.135D-05 DiagD=F ESCF= 0.712887 Diff=-0.205D-08 RMSDP= 0.408D-06. It= 13 PL= 0.728D-07 DiagD=F ESCF= 0.712887 Diff=-0.107D-09 RMSDP= 0.212D-07. Energy= 0.026198619097 NIter= 14. Dipole moment= 0.000000 0.000000 0.000107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321780 0.000000017 -0.000013615 2 6 0.001321781 -0.000000018 -0.000013600 3 1 -0.000046851 0.000125861 0.000004692 4 1 -0.000046853 -0.000125857 0.000008922 5 1 0.000046849 -0.000125860 0.000004693 6 1 0.000046854 0.000125858 0.000008908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321781 RMS 0.000445154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415484 RMS 0.000385285 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 0.1248172E-04 0.2161511E-04 0.5774535 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= 3.01245720D-07. Quartic linear search produced a step of -0.12984. Iteration 1 RMS(Cart)= 0.00066263 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50383 0.00142 0.00111 0.00074 0.00185 2.50568 R2 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 R3 2.07524 0.00013 0.00028 -0.00008 0.00020 2.07544 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 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A2 2.14228 -0.00002 0.00043 -0.00095 -0.00052 2.14175 A3 1.99863 0.00004 -0.00086 0.00191 0.00104 1.99968 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 -3.14147 -0.00002 -0.00002 -0.00069 -0.00071 3.14101 D2 -0.00008 0.00002 0.00001 0.00045 0.00047 0.00038 D3 -0.00008 0.00002 0.00001 0.00045 0.00047 0.00038 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-1.439710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475654 0.197225 -0.000305 2 6 0 0.850294 0.197206 -0.000299 3 1 0 -1.069190 1.121306 -0.000055 4 1 0 -1.069217 -0.726838 0.000338 5 1 0 1.443830 -0.726875 -0.000006 6 1 0 1.443856 1.121270 0.000312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325948 0.000000 3 H 1.098276 2.130347 0.000000 4 H 1.098276 2.130347 1.848144 0.000000 5 H 2.130347 1.098276 3.119461 2.513046 0.000000 6 H 2.130347 1.098276 2.513046 3.119461 1.848144 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662974 0.000000 -0.000115 2 6 0 0.662974 0.000000 -0.000109 3 1 0 -1.256523 0.924072 0.000134 4 1 0 -1.256523 -0.924072 0.000527 5 1 0 1.256523 -0.924072 0.000184 6 1 0 1.256523 0.924072 0.000502 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8115236 29.8799548 24.8270154 Standard basis: VSTO-3G (5D, 7F) There are 12 symmetry adapted basis functions of A 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 19.4021704421 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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= 0.714D+00 DiagD=T ESCF= 17.454296 Diff= 0.131D+02 RMSDP= 0.408D+00. It= 2 PL= 0.260D-01 DiagD=T ESCF= 2.301206 Diff=-0.152D+02 RMSDP= 0.365D-01. It= 3 PL= 0.187D-01 DiagD=F ESCF= 0.868834 Diff=-0.143D+01 RMSDP= 0.261D-01. It= 4 PL= 0.234D-02 DiagD=F ESCF= 0.464405 Diff=-0.404D+00 RMSDP= 0.596D-02. It= 5 PL= 0.340D-02 DiagD=F ESCF= 0.717581 Diff= 0.253D+00 RMSDP= 0.206D-02. It= 6 PL= 0.142D-02 DiagD=F ESCF= 0.713292 Diff=-0.429D-02 RMSDP= 0.111D-02. It= 7 PL= 0.676D-04 DiagD=F ESCF= 0.712468 Diff=-0.824D-03 RMSDP= 0.117D-03. It= 8 PL= 0.634D-04 DiagD=F ESCF= 0.712853 Diff= 0.384D-03 RMSDP= 0.439D-04. 4-point extrapolation. It= 9 PL= 0.253D-04 DiagD=F ESCF= 0.712851 Diff=-0.199D-05 RMSDP= 0.219D-04. It= 10 PL= 0.261D-04 DiagD=F ESCF= 0.712850 Diff=-0.455D-06 RMSDP= 0.205D-04. It= 11 PL= 0.171D-04 DiagD=F ESCF= 0.712851 Diff= 0.320D-06 RMSDP= 0.746D-05. It= 12 PL= 0.633D-05 DiagD=F ESCF= 0.712851 Diff=-0.537D-07 RMSDP= 0.393D-05. It= 13 PL= 0.250D-06 DiagD=F ESCF= 0.712851 Diff=-0.106D-07 RMSDP= 0.174D-06. It= 14 PL= 0.127D-06 DiagD=F ESCF= 0.712851 Diff= 0.419D-08 RMSDP= 0.795D-07. Energy= 0.026197292852 NIter= 15. Dipole moment= 0.000000 0.000000 0.000498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032421 0.000000028 0.000063156 2 6 -0.000032423 -0.000000023 0.000063165 3 1 -0.000005035 -0.000007328 -0.000021787 4 1 -0.000005041 0.000007310 -0.000041369 5 1 0.000005035 0.000007327 -0.000021799 6 1 0.000005042 -0.000007313 -0.000041367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063165 RMS 0.000028645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110299 RMS 0.000041002 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 0.2248970E-06 0.4290854E-06 0.5241310 Update second derivatives using D2CorL and points 4 5 Trust test= 9.21D-01 RLast= 2.79D-03 DXMaxT set to 4.23D-01 RFO step: Lambda= 6.02211739D-08. Quartic linear search produced a step of -0.07289. Iteration 1 RMS(Cart)= 0.00072139 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50568 -0.00002 -0.00013 0.00021 0.00007 2.50575 R2 2.07544 0.00000 -0.00001 0.00003 0.00001 2.07545 R3 2.07544 0.00000 -0.00001 0.00003 0.00001 2.07545 R4 2.07544 0.00000 -0.00001 0.00003 0.00001 2.07545 R5 2.07544 0.00000 -0.00001 0.00003 0.00001 2.07545 A1 2.14175 0.00001 0.00004 -0.00003 0.00001 2.14176 A2 2.14175 0.00001 0.00004 -0.00003 0.00001 2.14176 A3 1.99968 -0.00001 -0.00008 0.00006 -0.00001 1.99967 A4 2.14175 0.00001 0.00004 -0.00003 0.00001 2.14176 A5 2.14175 0.00001 0.00004 -0.00003 0.00001 2.14176 A6 1.99968 -0.00001 -0.00008 0.00006 -0.00001 1.99967 D1 3.14101 0.00011 0.00005 0.00128 0.00133 -3.14085 D2 0.00038 -0.00007 -0.00003 -0.00084 -0.00087 -0.00049 D3 0.00038 -0.00007 -0.00003 -0.00084 -0.00087 -0.00049 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.359121D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.5732 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.7134 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.7134 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5732 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0336 -DE/DX = 0.0001 ! ! D2 D(3,1,2,6) 0.022 -DE/DX = -0.0001 ! ! D3 D(4,1,2,5) 0.022 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475654 0.197225 -0.000305 2 6 0 0.850294 0.197206 -0.000299 3 1 0 -1.069190 1.121306 -0.000055 4 1 0 -1.069217 -0.726838 0.000338 5 1 0 1.443830 -0.726875 -0.000006 6 1 0 1.443856 1.121270 0.000312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325948 0.000000 3 H 1.098276 2.130347 0.000000 4 H 1.098276 2.130347 1.848144 0.000000 5 H 2.130347 1.098276 3.119461 2.513046 0.000000 6 H 2.130347 1.098276 2.513046 3.119461 1.848144 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662974 0.000000 -0.000115 2 6 0 0.662974 0.000000 -0.000109 3 1 0 -1.256523 0.924072 0.000134 4 1 0 -1.256523 -0.924072 0.000527 5 1 0 1.256523 -0.924072 0.000184 6 1 0 1.256523 0.924072 0.000502 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8115236 29.8799548 24.8270154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 C 0.000000 4.217960 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891020 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891020 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 C -0.217960 3 H 0.108980 4 H 0.108980 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 C 0.000000 3 H 0.000000 4 H 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|25-Oct-2012|0||# OPT AM1 GEOM=C ONNECTIVITY||Title Card Required||0,1|C,-0.6629739235,0.0000096164,-0. 0001153819|C,0.662973925,-0.0000096213,-0.0001091472|H,-1.256509735,0. 9240905233,0.0001344112|H,-1.2565365555,-0.9240538728,0.0005273021|H,1 .2565097333,-0.9240905165,0.000183736|H,1.2565365483,0.9240538957,0.00 05017256||Version=IA32W-G03RevC.01|State=1-A|HF=0.0261973|RMSD=0.000e+ 000|RMSF=2.864e-005|Dipole=0.,0.,0.0004982|PG=C01 [X(C2H4)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 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 Thu Oct 25 18:39:32 2012.