Entering Gaussian System, Link 0=/usr/local/g03/g03 Initial command: /usr/local/g03/l1.exe /tmp/Gau-30286.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/g03/l1.exe PID= 30290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 21-Dec-2009 ****************************************** %mem=800Mb %chk=check ---------------------------------------- #p cc-pvdz ROHF GFPRINT pop=Full out=wfn ---------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1/1,2,3; 4/7=6/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,6=100,9=1/99; Leave Link 1 at Mon Dec 21 17:15:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l101.exe) ----- titre ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. 0. 0.59801 C 0. 0. -0.59801 H 0. 0. 1.65962 Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 12 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 IAtSpn= 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 2.7928460 Leave Link 101 at Mon Dec 21 17:15:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.598010 2 6 0 0.000000 0.000000 -0.598010 3 1 0 0.000000 0.000000 1.659620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.196020 0.000000 3 H 1.061610 2.257630 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.470347 2 6 0 0.000000 0.000000 0.725673 3 1 0 0.000000 0.000000 -1.531957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9353403 44.9353403 Leave Link 202 at Mon Dec 21 17:15:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) AO basis set: Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.888826872548 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.888826872548 0.6665000000D+04 0.6283132185D-06 0.1000000000D+04 -0.5484799995D-04 0.6471000000D+02 -0.3631370641D-02 0.2106000000D+02 -0.1179836986D-01 0.7495000000D+01 -0.1109098848D+00 0.2797000000D+01 -0.1347422469D+00 0.5215000000D+00 0.1101758493D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.888826872548 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.888826872548 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.888826872548 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.888826872548 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.371323378145 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145 0.6665000000D+04 0.6283132185D-06 0.1000000000D+04 -0.5484799995D-04 0.6471000000D+02 -0.3631370641D-02 0.2106000000D+02 -0.1179836986D-01 0.7495000000D+01 -0.1109098848D+00 0.2797000000D+01 -0.1347422469D+00 0.5215000000D+00 0.1101758493D+01 Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.371323378145 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.371323378145 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.371323378145 0.5500000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.894979033580 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.894979033580 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.894979033580 0.7270000000D+00 0.1000000000D+01 There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.3253147184 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Mon Dec 21 17:15:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 33 RedAO= T NBF= 17 2 7 7 NBsUse= 33 1.00D-06 NBFU= 17 2 7 7 Leave Link 302 at Mon Dec 21 17:15:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 21 17:15:05 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -76.1840668238755 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Mon Dec 21 17:15:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Restricted open shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 1262716. IEnd= 21862 IEndB= 21862 NGot= 104857600 MDV= 104456095 LenX= 104456095 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0309173995472 DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0309173995472 IErMin= 1 ErrMin= 5.33D-02 ErrMax= 5.33D-02 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.10D-02 MaxDP=1.14D-01 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -76.1154674145651 Delta-E= -0.084550015018 Rises=F Damp=F DIIS: error= 3.23D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.1154674145651 IErMin= 2 ErrMin= 3.23D-02 ErrMax= 3.23D-02 EMaxC= 1.00D-01 BMatC= 2.56D-02 BMatP= 1.10D-01 IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 Coeff-Com: 0.296D+00 0.704D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.201D+00 0.799D+00 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.48D-03 MaxDP=4.49D-02 DE=-8.46D-02 OVMax= 7.44D-02 Cycle 3 Pass 1 IDiag 1: E= -76.1372053330376 Delta-E= -0.021737918472 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.1372053330376 IErMin= 3 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 2.56D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.244D-01 0.307D+00 0.669D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D-01 0.273D+00 0.705D+00 Gap= 0.381 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=2.12D-02 DE=-2.17D-02 OVMax= 2.77D-02 Cycle 4 Pass 1 IDiag 1: E= -76.1415742488256 Delta-E= -0.004368915788 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.1415742488256 IErMin= 4 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 4.84D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: -0.172D-01-0.355D-03 0.174D+00 0.844D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.169D-01-0.348D-03 0.171D+00 0.847D+00 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=7.67D-04 MaxDP=1.48D-02 DE=-4.37D-03 OVMax= 4.50D-03 Cycle 5 Pass 1 IDiag 1: E= -76.1417484529556 Delta-E= -0.000174204130 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.1417484529556 IErMin= 5 ErrMin= 2.38D-04 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.483D-03-0.641D-02-0.327D-01-0.371D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.481D-03-0.640D-02-0.326D-01-0.370D-01 0.108D+01 Gap= 0.379 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=2.99D-03 DE=-1.74D-04 OVMax= 2.09D-03 Cycle 6 Pass 1 IDiag 1: E= -76.1417527265104 Delta-E= -0.000004273555 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.1417527265104 IErMin= 6 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 2.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.101D-02-0.187D-02-0.198D-01-0.629D-01 0.348D+00 0.736D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D-02-0.187D-02-0.198D-01-0.629D-01 0.348D+00 0.736D+00 Gap= 0.379 Goal= None Shift= 0.000 RMSDP=8.84D-05 MaxDP=1.37D-03 DE=-4.27D-06 OVMax= 8.33D-04 SCF Done: E(ROHF) = -76.1417527265 A.U. after 6 cycles Convg = 0.8841D-04 -V/T = 2.0012 S**2 = 0.7500 KE= 7.604724555254D+01 PE=-2.180320923106D+02 EE= 4.551777931315D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Dec 21 17:15:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /usr/local/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -11.28672 -11.26095 -1.02950 -0.73158 -0.41972 Alpha occ. eigenvalues -- -0.41972 -0.18341 Alpha virt. eigenvalues -- 0.19527 0.19527 0.20567 0.42648 0.53898 Alpha virt. eigenvalues -- 0.64552 0.64552 0.80372 0.80372 0.80937 Alpha virt. eigenvalues -- 0.92914 1.23577 1.23577 1.26431 1.29156 Alpha virt. eigenvalues -- 1.29156 1.34132 1.66852 1.66852 1.81420 Alpha virt. eigenvalues -- 1.81420 2.10346 2.46164 2.46164 2.57614 Alpha virt. eigenvalues -- 3.41295 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (PI)--O EIGENVALUES -- -11.28672 -11.26095 -1.02950 -0.73158 -0.41972 1 1 C 1S 0.07136 0.99478 -0.17380 -0.07656 0.00000 2 2S 0.00103 0.01792 0.33115 0.15872 0.00000 3 3S 0.01069 -0.00517 0.17985 0.25230 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41007 6 4PZ 0.00010 -0.00005 0.16298 -0.40076 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.26077 9 5PZ 0.00652 -0.00099 -0.00767 -0.03050 0.00000 10 6D 0 0.00177 0.00314 0.01702 0.01036 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.03366 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.99484 -0.07297 -0.15001 0.08198 0.00000 16 2S 0.01550 -0.00330 0.30024 -0.16983 0.00000 17 3S -0.01523 0.00348 0.22507 -0.22522 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.41614 20 4PZ 0.00061 0.00133 -0.21363 0.10102 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.24676 23 5PZ 0.00455 -0.00111 -0.05455 0.06062 0.00000 24 6D 0 0.00003 -0.00020 0.02403 -0.00655 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03552 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00104 -0.00261 0.10412 0.40744 0.00000 30 2S 0.00177 0.00079 -0.00528 0.12534 0.00000 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.01712 33 3PZ -0.00081 -0.00153 0.02083 0.03233 0.00000 6 7 8 9 10 (PI)--O (SG)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.41972 -0.18341 0.19527 0.19527 0.20567 1 1 C 1S 0.00000 0.05181 0.00000 0.00000 0.08045 2 2S 0.00000 -0.12993 0.00000 0.00000 -0.10868 3 3S 0.00000 -0.02076 0.00000 0.00000 -0.63971 4 4PX 0.41007 0.00000 0.00000 0.33360 0.00000 5 4PY 0.00000 0.00000 0.33360 0.00000 0.00000 6 4PZ 0.00000 -0.16897 0.00000 0.00000 0.19805 7 5PX 0.26077 0.00000 0.00000 0.84396 0.00000 8 5PY 0.00000 0.00000 0.84396 0.00000 0.00000 9 5PZ 0.00000 -0.01669 0.00000 0.00000 1.86768 10 6D 0 0.00000 -0.00576 0.00000 0.00000 -0.00229 11 6D+1 0.03366 0.00000 0.00000 -0.03287 0.00000 12 6D-1 0.00000 0.00000 -0.03287 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 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0.64552 0.80372 1 1 C 1S 0.08577 0.04287 0.00000 0.00000 0.00000 2 2S 0.02611 0.42730 0.00000 0.00000 0.00000 3 3S -5.62579 0.43663 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.62087 0.00000 -0.76789 5 4PY 0.00000 0.00000 0.00000 -0.62087 0.00000 6 4PZ -0.03304 0.27912 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.58150 0.00000 1.21055 8 5PY 0.00000 0.00000 0.00000 0.58150 0.00000 9 5PZ -3.97665 -0.15833 0.00000 0.00000 0.00000 10 6D 0 -0.08990 0.16196 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 -0.11414 0.00000 0.15660 12 6D-1 0.00000 0.00000 0.00000 -0.11414 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.11694 -0.00111 0.00000 0.00000 0.00000 16 2S 0.24729 0.33392 0.00000 0.00000 0.00000 17 3S 6.24386 -0.75648 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 -0.63827 0.00000 0.74359 19 4PY 0.00000 0.00000 0.00000 -0.63827 0.00000 20 4PZ 0.05371 -0.43934 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.64590 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H 1S 0.00000 0.00000 0.00000 0.00000 0.01694 30 2S 0.00000 0.00000 0.00000 0.00000 0.01277 31 3PX 0.00058 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00058 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00117 16 17 18 19 20 16 2S 0.11924 17 3S 0.10557 0.10162 18 4PX 0.00000 0.00000 0.17317 19 4PY 0.00000 0.00000 0.00000 0.17317 20 4PZ -0.08129 -0.07084 0.00000 0.00000 0.05585 21 5PX 0.00000 0.00000 0.10269 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.10269 0.00000 23 5PZ -0.02660 -0.02600 0.00000 0.00000 0.01778 24 6D 0 0.00833 0.00688 0.00000 0.00000 -0.00579 25 6D+1 0.00000 0.00000 -0.01478 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.01478 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.03794 -0.06832 0.00000 0.00000 0.01891 30 2S -0.02285 -0.02944 0.00000 0.00000 0.01379 31 3PX 0.00000 0.00000 0.00712 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00712 0.00000 33 3PZ 0.00075 -0.00259 0.00000 0.00000 -0.00119 21 22 23 24 25 21 5PX 0.06089 22 5PY 0.00000 0.06089 23 5PZ 0.00000 0.00000 0.00667 24 6D 0 0.00000 0.00000 -0.00171 0.00062 25 6D+1 -0.00877 0.00000 0.00000 0.00000 0.00126 26 6D-1 0.00000 -0.00877 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.01902 -0.00017 0.00000 30 2S 0.00000 0.00000 0.00789 -0.00095 0.00000 31 3PX 0.00422 0.00000 0.00000 0.00000 -0.00061 32 3PY 0.00000 0.00422 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00082 0.00029 0.00000 26 27 28 29 30 26 6D-1 0.00126 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.00000 0.17686 30 2S 0.00000 0.00000 0.00000 0.05051 0.01574 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY -0.00061 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.01535 0.00394 31 32 33 31 3PX 0.00029 32 3PY 0.00000 0.00029 33 3PZ 0.00000 0.00000 0.00148 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06418 2 2S -0.02166 0.28723 3 3S -0.01993 0.16143 0.19271 4 4PX 0.00000 0.00000 0.00000 0.33632 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33632 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11351 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11351 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00232 0.00097 0.00000 0.00000 16 2S -0.00263 0.03062 0.00701 0.00000 0.00000 17 3S -0.00144 0.01035 -0.02770 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.06057 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.06057 20 4PZ -0.00676 0.06475 0.00958 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.05785 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.05785 23 5PZ -0.00307 0.03024 -0.00334 0.00000 0.00000 24 6D 0 -0.00110 0.00405 0.00065 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01080 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01080 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00580 0.06840 0.11405 0.00000 0.00000 30 2S -0.00123 0.01496 0.04520 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.00336 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00336 33 3PZ -0.00171 0.01002 0.00583 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.40289 7 5PX 0.00000 0.13600 8 5PY 0.00000 0.00000 0.13600 9 5PZ 0.01315 0.00000 0.00000 0.00234 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00085 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00721 0.00000 0.00000 0.00173 0.00006 16 2S 0.06631 0.00000 0.00000 0.00044 0.00186 17 3S 0.04804 0.00000 0.00000 0.00192 0.00008 18 4PX 0.00000 0.06204 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.06204 0.00000 0.00000 20 4PZ 0.08959 0.00000 0.00000 0.00078 0.00184 21 5PX 0.00000 0.08736 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.08736 0.00000 0.00000 23 5PZ 0.00755 0.00000 0.00000 -0.00111 -0.00024 24 6D 0 0.00205 0.00000 0.00000 0.00004 -0.00002 25 6D+1 0.00000 0.00450 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00450 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.12341 0.00000 0.00000 0.01542 0.00476 30 2S 0.02274 0.00000 0.00000 0.00433 0.00017 31 3PX 0.00000 0.00268 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00268 0.00000 0.00000 33 3PZ 0.00785 0.00000 0.00000 0.00001 0.00019 11 12 13 14 15 11 6D+1 0.00227 12 6D-1 0.00000 0.00227 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06253 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02425 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03310 18 4PX 0.01039 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.01039 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00403 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00403 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00106 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00106 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 30 2S 0.00000 0.00000 0.00000 0.00000 0.00035 31 3PX -0.00054 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.00054 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.33575 17 3S 0.27225 0.37448 18 4PX 0.00000 0.00000 0.34634 19 4PY 0.00000 0.00000 0.00000 0.34634 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.38275 21 5PX 0.00000 0.00000 0.10901 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.10901 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.09300 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00067 -0.00980 0.00000 0.00000 -0.00138 30 2S -0.00396 -0.01172 0.00000 0.00000 -0.00519 31 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 33 3PZ 0.00002 -0.00042 0.00000 0.00000 0.00006 21 22 23 24 25 21 5PX 0.12179 22 5PY 0.00000 0.12179 23 5PZ 0.00000 0.00000 0.08531 24 6D 0 0.00000 0.00000 0.00000 0.00180 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00252 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 -0.01213 0.00004 0.00000 30 2S 0.00000 0.00000 -0.01152 -0.00008 0.00000 31 3PX 0.00043 0.00000 0.00000 0.00000 0.00001 32 3PY 0.00000 0.00043 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 -0.00030 0.00004 0.00000 26 27 28 29 30 26 6D-1 0.00252 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.00000 0.35666 30 2S 0.00000 0.00000 0.00000 0.07073 0.03319 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 3PX 0.00059 32 3PY 0.00000 0.00059 33 3PZ 0.00000 0.00000 0.00296 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99885 0.99949 0.99936 0.00013 2 2S 0.65808 0.34003 0.31805 0.02198 3 3S 0.48647 0.24276 0.24371 -0.00096 4 4PX 0.58241 0.29120 0.29120 0.00000 5 4PY 0.58241 0.29120 0.29120 0.00000 6 4PZ 0.77638 0.40541 0.37097 0.03444 7 5PX 0.40608 0.20304 0.20304 0.00000 8 5PY 0.40608 0.20304 0.20304 0.00000 9 5PZ 0.03905 0.01735 0.02170 -0.00436 10 6D 0 0.00956 0.00454 0.00502 -0.00048 11 6D+1 0.01721 0.00861 0.00861 0.00000 12 6D-1 0.01721 0.00861 0.00861 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 1.99877 0.99969 0.99907 0.00062 16 2S 0.68275 0.42037 0.26237 0.15800 17 3S 0.62296 0.42268 0.20028 0.22241 18 4PX 0.58838 0.29419 0.29419 0.00000 19 4PY 0.58838 0.29419 0.29419 0.00000 20 4PZ 0.62903 0.51559 0.11345 0.40214 21 5PX 0.38046 0.19023 0.19023 0.00000 22 5PY 0.38046 0.19023 0.19023 0.00000 23 5PZ 0.18440 0.17320 0.01120 0.16200 24 6D 0 0.00747 0.00315 0.00432 -0.00117 25 6D+1 0.01890 0.00945 0.00945 0.00000 26 6D-1 0.01890 0.00945 0.00945 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.72370 0.36382 0.35988 0.00394 30 2S 0.15798 0.07965 0.07833 0.00132 31 3PX 0.00656 0.00328 0.00328 0.00000 32 3PY 0.00656 0.00328 0.00328 0.00000 33 3PZ 0.02456 0.01228 0.01228 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.619402 0.920793 0.439594 2 C 0.920793 5.235738 -0.055674 3 H 0.439594 -0.055674 0.535433 Mulliken atomic charges: 1 1 C 0.020211 2 C -0.100857 3 H 0.080646 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100857 2 C -0.100857 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.053138 -0.002395 0.000001 2 C -0.002395 0.948842 -0.002454 3 H 0.000001 -0.002454 0.007715 Mulliken atomic spin densities: 1 1 C 0.050744 2 C 0.943993 3 H 0.005263 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 49.3959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7440 Tot= 0.7440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8442 YY= -12.8442 ZZ= -7.9263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6393 YY= -1.6393 ZZ= 3.2786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5172 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5183 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.6723 YYYY= -14.6723 ZZZZ= -35.4700 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8908 XXZZ= -9.7378 YYZZ= -9.7378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032531471843D+01 E-N=-2.180318915624D+02 KE= 7.604724555254D+01 Symmetry A1 KE= 7.174798817438D+01 Symmetry A2 KE=-6.746757074746D-52 Symmetry B1 KE= 2.149628689076D+00 Symmetry B2 KE= 2.149628689076D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -11.28672 16.03351 2 (SG)--O -11.26095 16.02783 3 (SG)--O -1.02950 1.84309 4 (SG)--O -0.73158 1.22154 5 (PI)--O -0.41972 1.07481 6 (PI)--O -0.41972 1.07481 7 (SG)--O -0.18341 1.49608 8 (PI)--V 0.19527 1.00160 9 (PI)--V 0.19527 1.00160 10 (SG)--V 0.20567 0.58478 11 (SG)--V 0.42648 1.10394 12 (SG)--V 0.53898 1.31524 13 (PI)--V 0.64552 1.66569 14 (PI)--V 0.64552 1.66569 15 (PI)--V 0.80372 2.26456 16 (PI)--V 0.80372 2.26456 17 (SG)--V 0.80937 1.84707 18 (SG)--V 0.92914 1.84996 19 (DLTA)--V 1.23577 1.77278 20 (DLTA)--V 1.23577 1.77278 21 (SG)--V 1.26431 2.39955 22 (PI)--V 1.29156 1.95703 23 (PI)--V 1.29156 1.95703 24 (SG)--V 1.34132 2.67866 25 (DLTA)--V 1.66852 2.17625 26 (DLTA)--V 1.66852 2.17625 27 (PI)--V 1.81420 2.48591 28 (PI)--V 1.81420 2.48591 29 (SG)--V 2.10346 2.88516 30 (PI)--V 2.46164 3.22068 31 (PI)--V 2.46164 3.22068 32 (SG)--V 2.57614 4.97508 33 (SG)--V 3.41295 5.46274 Total kinetic energy from orbitals= 7.754332359320D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.16252 182.69795 65.19117 60.94148 2 C(13) 0.85850 965.12340 344.38001 321.93051 3 H(1) 0.00271 12.10561 4.31958 4.03800 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.077119 -0.077119 0.154239 2 Atom -0.421758 -0.421758 0.843517 3 Atom -0.010345 -0.010345 0.020690 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0771 -10.349 -3.693 -3.452 1.0000 0.0000 0.0000 1 C(13) Bbb -0.0771 -10.349 -3.693 -3.452 0.0000 1.0000 0.0000 Bcc 0.1542 20.697 7.385 6.904 0.0000 0.0000 1.0000 Baa -0.4218 -56.596 -20.195 -18.878 0.0000 1.0000 0.0000 2 C(13) Bbb -0.4218 -56.596 -20.195 -18.878 1.0000 0.0000 0.0000 Bcc 0.8435 113.192 40.390 37.757 0.0000 0.0000 1.0000 Baa -0.0103 -5.519 -1.969 -1.841 0.0000 1.0000 0.0000 3 H(1) Bbb -0.0103 -5.519 -1.969 -1.841 1.0000 0.0000 0.0000 Bcc 0.0207 11.039 3.939 3.682 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 21 17:15:08 2009, MaxMem= 104857600 cpu: 0.3 (Enter /usr/local/g03/l9999.exe) 1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\21-Dec-2009\0\\#P CC- PVDZ ROHF GFPRINT POP=FULL OUT=WFN\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0 .,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\H F=-76.1417527\RMSD=8.841e-05\Dipole=0.,0.,0.2927209\PG=C*V [C*(H1C1C1) ]\\@ Writing a WFN file to c2h.wfn. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 21 17:15:09 2009.