Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\3.chk Default route: MaxDisk=10GB ----------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.54843 -0.50525 H 0. 1.17198 -1.52451 H 0. 2.62793 -0.39503 C 0. 0.73631 0.566 H 0. 1.1928 1.555 C 0. -0.73631 0.566 H 0. -1.1928 1.555 C 0. -1.54843 -0.50525 H 0. -1.17198 -1.52451 H 0. -2.62793 -0.39503 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.548425 -0.505246 2 1 0 0.000000 1.171982 -1.524513 3 1 0 0.000000 2.627929 -0.395035 4 6 0 0.000000 0.736314 0.566004 5 1 0 0.000000 1.192803 1.554996 6 6 0 0.000000 -0.736314 0.566004 7 1 0 0.000000 -1.192803 1.554996 8 6 0 0.000000 -1.548425 -0.505246 9 1 0 0.000000 -1.171982 -1.524513 10 1 0 0.000000 -2.627929 -0.395035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.085115 1.842689 0.000000 4 C 1.344285 2.135432 2.121746 0.000000 5 H 2.090708 3.079579 2.421199 1.089259 0.000000 6 C 2.523412 2.830523 3.498818 1.472628 2.167855 7 H 3.429129 3.882729 4.289594 2.167855 2.385607 8 C 3.096851 2.905086 4.177808 2.523412 3.429129 9 H 2.905086 2.343964 3.964221 2.830523 3.882729 10 H 4.177808 3.964221 5.255858 3.498818 4.289594 6 7 8 9 10 6 C 0.000000 7 H 1.089259 0.000000 8 C 1.344285 2.090708 0.000000 9 H 2.135432 3.079579 1.086562 0.000000 10 H 2.121746 2.421199 1.085115 1.842689 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 1.548425 -0.505246 2 1 0 0.000000 1.171982 -1.524513 3 1 0 0.000000 2.627929 -0.395035 4 6 0 0.000000 0.736314 0.566004 5 1 0 0.000000 1.192803 1.554996 6 6 0 0.000000 -0.736314 0.566004 7 1 0 0.000000 -1.192803 1.554996 8 6 0 0.000000 -1.548425 -0.505246 9 1 0 0.000000 -1.171982 -1.524513 10 1 0 0.000000 -2.627929 -0.395035 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3432776 5.6083925 4.4413380 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7381331761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.508023056008E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31611 -1.13150 -0.88779 -0.70674 -0.61901 Alpha occ. eigenvalues -- -0.54858 -0.51953 -0.45105 -0.43932 -0.43701 Alpha occ. eigenvalues -- -0.34404 Alpha virt. eigenvalues -- 0.01608 0.08229 0.14379 0.14934 0.15970 Alpha virt. eigenvalues -- 0.17151 0.18736 0.19087 0.20765 0.21078 Alpha virt. eigenvalues -- 0.21831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207130 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888749 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.882842 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134943 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.882842 0.000000 0.000000 0.000000 8 C 0.000000 4.207130 0.000000 0.000000 9 H 0.000000 0.000000 0.888749 0.000000 10 H 0.000000 0.000000 0.000000 0.886336 Mulliken charges: 1 1 C -0.207130 2 H 0.111251 3 H 0.113664 4 C -0.134943 5 H 0.117158 6 C -0.134943 7 H 0.117158 8 C -0.207130 9 H 0.111251 10 H 0.113664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017786 4 C -0.017786 6 C -0.017786 8 C 0.017786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0271 Tot= 0.0271 N-N= 6.973813317612D+01 E-N=-1.111757336301D+02 KE=-1.339758257085D+01 Symmetry A1 KE=-6.864945353684D+00 Symmetry A2 KE=-6.302672071975D-01 Symmetry B1 KE=-7.720712817699D-01 Symmetry B2 KE=-5.130298728195D+00 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RAM1|ZDO|C4H6|HT1010|31-Oct-2013|0|| # am1 geom=connectivity||Title Card Required||0,1|C,0,0.,1.54842533,-0 .5052456|H,0,0.,1.17198204,-1.52451342|H,0,0.,2.62792888,-0.39503499|C ,0,0.,0.73631389,0.56600441|H,0,0.,1.19280334,1.55499556|C,0,0.,-0.736 31389,0.56600441|H,0,0.,-1.19280334,1.55499556|C,0,0.,-1.54842533,-0.5 052456|H,0,0.,-1.17198204,-1.52451342|H,0,0.,-2.62792888,-0.39503499|| Version=EM64W-G09RevD.01|State=1-A1|HF=0.0508023|RMSD=2.721e-009|Dipol e=0.,0.,-0.0106778|PG=C02V [SGV(C4H6)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 19:01:42 2013.