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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ethylen e\ew109_ethy_am1_MOs.chk ------------------------ # ram1 geom=connectivity ------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------- am1 ethylene MOs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66301 0. H 0.92401 1.25678 0. H -0.92397 1.25681 0. C 0. -0.66301 0. H -0.92401 -1.25678 0. H 0.92397 -1.25681 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663005 0.000000 2 1 0 0.924008 1.256777 0.000000 3 1 0 -0.923974 1.256811 0.000000 4 6 0 0.000000 -0.663005 0.000000 5 1 0 -0.924008 -1.256777 0.000000 6 1 0 0.923974 -1.256811 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 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 0.663005 0.000000 2 1 0 0.924008 1.256777 0.000000 3 1 0 -0.923974 1.256811 0.000000 4 6 0 0.000000 -0.663005 0.000000 5 1 0 -0.924008 -1.256777 0.000000 6 1 0 0.923974 -1.256811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8373464 29.8733664 24.8232027 Standard basis: VSTO-6G (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. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1299049840 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 5 1 1 5 NBsUse= 12 1.00D-04 NBFU= 5 1 1 5 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=875096. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=4.18D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902737193E-01 A.U. after 10 cycles Convg = 0.8037D-09 -V/T = 1.0037 ********************************************************************** 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 -- -1.21841 -0.80442 -0.58039 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 0.14737 0.16157 0.18681 0.20428 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891021 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891021 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891016 Mulliken atomic charges: 1 1 C -0.217963 2 H 0.108979 3 H 0.108984 4 C -0.217963 5 H 0.108979 6 H 0.108984 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.712990498403D+01 E-N=-3.921967802462D+01 KE=-7.084643228485D+00 1|1|UNPC-CHWS-274|SP|RAM1|ZDO|C2H4|EW109|20-Mar-2012|0||# ram1 geom=co nnectivity||am1 ethylene MOs||0,1|C,0,0.,0.663005,0.|H,0,0.92400779,1. 25677682,0.|H,0,-0.92397432,1.25681075,0.|C,0,0.,-0.663005,0.|H,0,-0.9 2400779,-1.25677682,0.|H,0,0.92397432,-1.25681075,0.||Version=IA32W-G0 9RevB.01|State=1-AG|HF=0.0261903|RMSD=8.037e-010|Dipole=0.,0.,0.|PG=C0 2H [SGH(C2H4)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:49:27 2012.