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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 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\MJWEthene_MO.chk ----------------------- # am1 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=700000/1,2,3; 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; ----------------------- Ethene optimisation DFT ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -0.65749 0. -0.00026 H(Iso=1) -1.22524 -0.91123 0.00082 H(Iso=1) -1.22477 0.91156 0.00086 C(Iso=12) 0.65748 -0.00005 -0.00036 H(Iso=1) 1.22513 0.91135 0.001 H(Iso=1) 1.22492 -0.91139 0.00104 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657486 -0.000002 -0.000256 2 1 0 -1.225243 -0.911231 0.000824 3 1 0 -1.224767 0.911560 0.000861 4 6 0 0.657479 -0.000046 -0.000364 5 1 0 1.225134 0.911349 0.000998 6 1 0 1.224923 -0.911389 0.001036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073633 0.000000 3 H 1.073664 1.822792 0.000000 4 C 1.314965 2.091626 2.091382 0.000000 5 H 2.091607 3.053874 2.449901 1.073720 0.000000 6 H 2.091434 2.450166 3.053544 1.073565 1.822738 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 -0.657486 -0.000002 -0.000256 2 1 0 -1.225243 -0.911231 0.000824 3 1 0 -1.224767 0.911560 0.000861 4 6 0 0.657479 -0.000046 -0.000364 5 1 0 1.225134 0.911349 0.000998 6 1 0 1.224923 -0.911389 0.001036 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9280796 30.7699343 25.5591656 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A 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 27.3345612835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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. 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. SCF Done: E(RAM1) = 0.283190678469E-01 A.U. after 11 cycles Convg = 0.1695D-08 -V/T = 1.0040 ********************************************************************** 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 -- -1.23607 -0.81128 -0.59033 -0.52691 -0.43968 Alpha occ. eigenvalues -- -0.39175 Alpha virt. eigenvalues -- 0.05302 0.15224 0.16752 0.19150 0.20829 Alpha virt. eigenvalues -- 0.21201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892751 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.214446 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892769 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892792 Mulliken atomic charges: 1 1 C -0.214442 2 H 0.107249 3 H 0.107199 4 C -0.214446 5 H 0.107231 6 H 0.107208 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C -0.000007 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= 0.0001 Z= 0.0035 Tot= 0.0035 N-N= 2.733456128350D+01 E-N=-3.948905372550D+01 KE=-7.131379753579D+00 1|1|UNPC-CHWS-280|SP|RAM1|ZDO|C2H4|MW1008|10-Nov-2011|0||# am1 geom=co nnectivity||Ethene optimisation DFT||0,1|C,0,-0.65748649,-0.00000217,- 0.00025571|H,0,-1.22524284,-0.91123127,0.00082366|H,0,-1.22476743,0.91 156028,0.00086108|C,0,0.65747869,-0.00004605,-0.00036396|H,0,1.2251335 8,0.91134924,0.00099773|H,0,1.22492348,-0.91138894,0.00103553||Version =IA32W-G09RevB.01|State=1-A|HF=0.0283191|RMSD=1.695e-009|Dipole=0.0000 006,0.0000289,0.0013776|PG=C01 [X(C2H4)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:26:07 2011.