Entering Link 1 = C:\G03W\l1.exe PID= 1024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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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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 B.05, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 16-Jun-2004 ********************************************** %chk=C:\CACheUser\Internship\Visualization\InProgress\Ethene\ethene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------- # nmr=giao rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------- Ethene NMR ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 Variables: B1 1.08751 B2 1.0875 B3 1.33088 B4 1.08751 B5 1.0875 A1 116.26493 A2 121.86779 A3 121.86727 A4 121.86779 D1 -180. D2 0. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.087506 3 1 0 0.975227 0.000000 -0.481245 4 6 0 -1.130277 0.000000 -0.702640 5 1 0 -1.130277 0.000000 -1.790146 6 1 0 -2.105504 0.000000 -0.221395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087506 0.000000 3 H 1.087504 1.847173 0.000000 4 C 1.330875 2.117109 2.117112 0.000000 5 H 2.117109 3.091668 2.479188 1.087506 0.000000 6 H 2.117112 2.479188 3.091671 1.087504 1.847173 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 0.665438 0.000000 2 1 0 0.923590 1.239590 0.000000 3 1 0 -0.923583 1.239597 0.000000 4 6 0 0.000000 -0.665438 0.000000 5 1 0 -0.923590 -1.239590 0.000000 6 1 0 0.923583 -1.239597 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9659610 30.0430302 24.9439465 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3335527248 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 15 4 4 15 NBsUse= 38 1.00D-06 NBFU= 15 4 4 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (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. Keep R1 integrals in memory in canonical form, NReq= 803884. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -78.5874582944 A.U. after 9 cycles Convg = 0.3907D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 705235. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 15 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 73.6405 Anisotropy = 150.4929 XX= -34.8184 YX= 0.0006 ZX= 0.0000 XY= 0.0008 YY= 81.7708 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.9691 Eigenvalues: -34.8184 81.7708 173.9691 2 H Isotropic = 26.7205 Anisotropy = 4.1441 XX= 24.0820 YX= -0.7974 ZX= 0.0000 XY= 1.3734 YY= 29.4678 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.6116 Eigenvalues: 24.0667 26.6116 29.4832 3 H Isotropic = 26.7205 Anisotropy = 4.1440 XX= 24.0820 YX= 0.7975 ZX= 0.0000 XY= -1.3733 YY= 29.4678 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.6116 Eigenvalues: 24.0667 26.6116 29.4831 4 C Isotropic = 73.6405 Anisotropy = 150.4929 XX= -34.8184 YX= 0.0006 ZX= 0.0000 XY= 0.0008 YY= 81.7708 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.9691 Eigenvalues: -34.8184 81.7708 173.9691 5 H Isotropic = 26.7205 Anisotropy = 4.1441 XX= 24.0820 YX= -0.7974 ZX= 0.0000 XY= 1.3734 YY= 29.4678 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.6116 Eigenvalues: 24.0667 26.6116 29.4832 6 H Isotropic = 26.7205 Anisotropy = 4.1440 XX= 24.0820 YX= 0.7975 ZX= 0.0000 XY= -1.3733 YY= 29.4678 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.6116 Eigenvalues: 24.0667 26.6116 29.4831 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75475 -0.57732 -0.46466 Alpha occ. eigenvalues -- -0.41642 -0.35319 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12237 0.14023 0.15755 0.24406 Alpha virt. eigenvalues -- 0.33239 0.48033 0.54845 0.56856 0.63728 Alpha virt. eigenvalues -- 0.65524 0.69907 0.84746 0.87218 0.93171 Alpha virt. eigenvalues -- 0.94109 1.10576 1.21574 1.46275 1.54517 Alpha virt. eigenvalues -- 1.83292 1.89023 1.98790 2.08829 2.28540 Alpha virt. eigenvalues -- 2.38630 2.70154 2.70539 4.09690 4.24633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914224 0.377540 0.377541 0.687116 -0.035490 -0.035490 2 H 0.377540 0.562367 -0.043551 -0.035490 0.005144 -0.008730 3 H 0.377541 -0.043551 0.562365 -0.035490 -0.008730 0.005144 4 C 0.687116 -0.035490 -0.035490 4.914224 0.377540 0.377541 5 H -0.035490 0.005144 -0.008730 0.377540 0.562367 -0.043551 6 H -0.035490 -0.008730 0.005144 0.377541 -0.043551 0.562365 Mulliken atomic charges: 1 1 C -0.285442 2 H 0.142720 3 H 0.142721 4 C -0.285442 5 H 0.142720 6 H 0.142721 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.2139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1184 YY= -11.9971 ZZ= -15.0312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9305 YY= 1.0518 ZZ= -1.9823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1765 YYYY= -66.7265 ZZZZ= -15.5781 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2612 XXZZ= -7.5224 YYZZ= -14.5833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333355272481D+01 E-N=-2.480526235605D+02 KE= 7.777011847254D+01 Symmetry AG KE= 3.947606941371D+01 Symmetry BG KE= 6.719078124592D-33 Symmetry AU KE= 2.086589179738D+00 Symmetry BU KE= 3.620745987909D+01 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d)|C2H4|PCUSER|16-Jun-2004|0||# NMR=GIAO RB3LYP/6-31G(D) GEOM=CONNECTIVITY||Ethene NMR||0,1|C|H,1,1.08750636|H, 1,1.08750415,2,116.26493228|C,1,1.33087515,3,121.86779396,2,-180.,0|H, 4,1.08750636,1,121.86727376,3,0.,0|H,4,1.08750415,1,121.86779396,3,180 .,0||Version=x86-Win32-G03RevB.05|State=1-AG|HF=-78.5874583|RMSD=3.907 e-009|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 16 10:50:05 2004.