Entering Link 1 = C:\G03W\l1.exe PID= 3292. 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 09-Dec-2010 ****************************************** %chk=H:\Year 3\Computational Lab\Module 3\Diels Alder\ethene MO.chk -------------------------------- # am1 geom=connectivity pop=full -------------------------------- 1/30=1,38=1,57=2/1; 2/17=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=5,24=3,35=1/1,2; 6/7=3/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4245 0.66952 0. C -0.09859 0.66952 0. H -2.01809 1.59355 0. H -2.01812 -0.2545 -0.00002 H 0.495 -0.25452 -0.00002 H 0.49503 1.59353 0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424501 0.669516 0.000000 2 6 0 -0.098585 0.669516 0.000000 3 1 0 -2.018086 1.593554 0.000000 4 1 0 -2.018117 -0.254498 -0.000022 5 1 0 0.495000 -0.254522 -0.000019 6 1 0 0.495031 1.593530 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 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 -0.662958 0.000000 0.000000 2 6 0 0.662958 0.000000 0.000000 3 1 0 -1.256543 -0.924038 0.000000 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262405 29.8802187 24.8276164 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 19.4024242657 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 2.794749 Diff=-0.154D+01 RMSDP= 0.408D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 0.856201 Diff=-0.194D+01 RMSDP= 0.995D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 0.723552 Diff=-0.133D+00 RMSDP= 0.378D-02. It= 4 PL= 0.549D-03 DiagD=F ESCF= 0.708923 Diff=-0.146D-01 RMSDP= 0.160D-03. It= 5 PL= 0.222D-03 DiagD=F ESCF= 0.712854 Diff= 0.393D-02 RMSDP= 0.609D-04. It= 6 PL= 0.876D-04 DiagD=F ESCF= 0.712850 Diff=-0.382D-05 RMSDP= 0.435D-04. It= 7 PL= 0.699D-05 DiagD=F ESCF= 0.712848 Diff=-0.132D-05 RMSDP= 0.210D-05. It= 8 PL= 0.256D-05 DiagD=F ESCF= 0.712849 Diff= 0.580D-06 RMSDP= 0.643D-06. 4-point extrapolation. It= 9 PL= 0.942D-06 DiagD=F ESCF= 0.712849 Diff=-0.414D-09 RMSDP= 0.359D-06. It= 10 PL= 0.140D-05 DiagD=F ESCF= 0.712849 Diff=-0.448D-09 RMSDP= 0.582D-06. It= 11 PL= 0.855D-06 DiagD=F ESCF= 0.712849 Diff= 0.435D-09 RMSDP= 0.205D-06. It= 12 PL= 0.319D-06 DiagD=F ESCF= 0.712849 Diff=-0.403D-10 RMSDP= 0.117D-06. It= 13 PL= 0.106D-07 DiagD=F ESCF= 0.712849 Diff=-0.974D-11 RMSDP= 0.310D-08. Energy= 0.026197230670 NIter= 14. Dipole moment= 0.000000 0.000000 0.000003 ********************************************************************** 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 -- -1.21852 -0.80442 -0.58045 -0.52562 -0.43496 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.21852 -0.80442 -0.58045 -0.52562 -0.43496 1 1 C 1S 0.62291 0.48396 0.00000 -0.00282 0.00000 2 1PX 0.17837 -0.29110 0.00000 0.60107 0.00001 3 1PY 0.00000 0.00000 0.54275 -0.00001 0.46295 4 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 5 2 C 1S 0.62291 -0.48396 0.00000 -0.00282 0.00000 6 1PX -0.17837 -0.29110 0.00000 -0.60107 -0.00001 7 1PY 0.00000 0.00000 0.54275 0.00001 -0.46295 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 9 3 H 1S 0.20021 0.30087 -0.32049 -0.26334 -0.37795 10 4 H 1S 0.20021 0.30087 0.32049 -0.26336 0.37793 11 5 H 1S 0.20021 -0.30087 0.32049 -0.26334 -0.37795 12 6 H 1S 0.20021 -0.30087 -0.32049 -0.26336 0.37793 6 7 8 9 10 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.38777 0.05284 0.14739 0.16157 0.18681 1 1 C 1S 0.00000 0.00000 0.00002 0.40777 -0.33463 2 1PX 0.00000 0.00001 0.00001 -0.14095 0.32696 3 1PY 0.00000 -0.00001 0.45324 -0.00001 0.00001 4 1PZ 0.70711 0.70711 0.00000 0.00001 -0.00001 5 2 C 1S 0.00000 0.00000 -0.00002 -0.40777 -0.33463 6 1PX 0.00000 0.00000 0.00001 -0.14095 -0.32696 7 1PY -0.00002 0.00002 0.45324 -0.00001 -0.00001 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S -0.00001 0.00001 0.38377 -0.39615 0.37492 10 4 H 1S 0.00001 0.00000 -0.38379 -0.39614 0.37491 11 5 H 1S -0.00001 0.00000 -0.38377 0.39615 0.37492 12 6 H 1S 0.00001 0.00000 0.38379 0.39614 0.37491 11 12 (A)--V (A)--V EIGENVALUES -- 0.20430 0.21285 1 1 C 1S 0.00001 0.31545 2 1PX -0.00001 0.62880 3 1PY 0.53448 -0.00001 4 1PZ 0.00001 0.00000 5 2 C 1S 0.00001 -0.31545 6 1PX 0.00001 0.62880 7 1PY -0.53448 -0.00001 8 1PZ -0.00001 0.00000 9 3 H 1S 0.32735 0.05048 10 4 H 1S -0.32736 0.05050 11 5 H 1S 0.32735 -0.05048 12 6 H 1S -0.32736 -0.05050 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.24448 2 1PX -0.06294 0.95567 3 1PY 0.00000 0.00000 1.01780 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.30761 0.50058 0.00000 0.00000 1.24448 6 1PX -0.50058 -0.61671 0.00000 0.00000 0.06294 7 1PY 0.00000 0.00000 0.16049 -0.00002 0.00000 8 1PZ 0.00000 0.00000 -0.00001 1.00000 0.00000 9 3 H 1S 0.54213 -0.42032 -0.69783 -0.00001 -0.04030 10 4 H 1S 0.54213 -0.42034 0.69782 0.00002 -0.04030 11 5 H 1S -0.04030 -0.07000 -0.00205 0.00000 0.54213 12 6 H 1S -0.04030 -0.07000 0.00205 0.00000 0.54213 6 7 8 9 10 6 1PX 0.95567 7 1PY 0.00000 1.01780 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.07000 0.00205 0.00000 0.89103 10 4 H 1S 0.07000 -0.00205 0.00000 -0.09117 0.89102 11 5 H 1S 0.42032 0.69783 0.00001 0.11808 -0.04241 12 6 H 1S 0.42034 -0.69782 -0.00002 -0.04241 0.11808 11 12 11 5 H 1S 0.89103 12 6 H 1S -0.09117 0.89102 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24448 2 1PX 0.00000 0.95567 3 1PY 0.00000 0.00000 1.01780 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.24448 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95567 7 1PY 0.00000 1.01780 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.89103 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.89102 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.89103 12 6 H 1S 0.00000 0.89102 Gross orbital populations: 1 1 1 C 1S 1.24448 2 1PX 0.95567 3 1PY 1.01780 4 1PZ 1.00000 5 2 C 1S 1.24448 6 1PX 0.95567 7 1PY 1.01780 8 1PZ 1.00000 9 3 H 1S 0.89103 10 4 H 1S 0.89102 11 5 H 1S 0.89103 12 6 H 1S 0.89102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217949 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217949 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891028 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891023 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891028 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891023 Mulliken atomic charges: 1 1 C -0.217949 2 C -0.217949 3 H 0.108972 4 H 0.108977 5 H 0.108972 6 H 0.108977 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|SP|RAM1|ZDO|C2H4|PCUSER|09-Dec-2010|0||# am1 geom=connect ivity pop=full||Title Card Required||0,1|C,0,-1.42450145,0.66951566,0. |C,0,-0.09858545,0.66951566,0.|H,0,-2.01808645,1.59355366,0.|H,0,-2.01 811745,-0.25449834,-0.000022|H,0,0.49499955,-0.25452234,-0.000019|H,0, 0.49503055,1.59352966,0.000026||Version=IA32W-G03RevE.01|State=1-A|HF= 0.0261972|RMSD=0.000e+000|Thermal=0.|Dipole=0.,0.,-0.0000034|PG=C01 [X (C2H4)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 20:55:04 2010.