Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/345246/Gau-27301.inp -scrdir=/scratch/batch/345246/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 27309. 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. 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 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: IA64L-G03RevE.01 11-Sep-2007 11-May-2008 ****************************************** %chk=CuCO1freq.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------- #p b3lyp/lanl2dz nosymm freq=Raman Pop=Full ------------------------------------------- 1/10=4,30=1,38=1121/1,3,6; 2/15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; Leave Link 1 at Sun May 11 20:16:36 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- CuCO1freq --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -1.15727 y1 4.5543 z1 -3.36098 x2 -0.48634 y2 3.37903 z2 -1.94432 x3 0.22828 y3 2.44745 z3 -1.79868 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sun May 11 20:16:37 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! x1 -1.1573 calculate D2E/DX2 analytically ! ! y1 4.5543 calculate D2E/DX2 analytically ! ! z1 -3.361 calculate D2E/DX2 analytically ! ! x2 -0.4863 calculate D2E/DX2 analytically ! ! y2 3.379 calculate D2E/DX2 analytically ! ! z2 -1.9443 calculate D2E/DX2 analytically ! ! x3 0.2283 calculate D2E/DX2 analytically ! ! y3 2.4475 calculate D2E/DX2 analytically ! ! z3 -1.7987 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 11 20:16:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Sun May 11 20:16:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -1.157272 4.554297 -3.360977 2 6 0 -0.486343 3.379026 -1.944322 3 8 0 0.228275 2.447453 -1.798678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sun May 11 20:16:38 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:16:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:16:39 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 11 20:16:40 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.654512968708 of initial guess= 0.7500 Leave Link 401 at Sun May 11 20:16:40 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.002465567423 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.002465567423 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 1.95D+00 BMatP= 1.95D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= -0.037 Goal= None Shift= 0.000 GapD= -0.037 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.67D-02 MaxDP=8.77D-01 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -308.829665143180 Delta-E= 0.172800424243 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 3.55D-02 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 1.95D+00 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: -0.113D+00 0.111D+01 Coeff-En: 0.680D+00 0.320D+00 Coeff: 0.169D+00 0.831D+00 Gap= -0.007 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=3.38D-01 DE= 1.73D-01 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -308.869733309448 Delta-E= -0.040068166268 Rises=F Damp=F DIIS: error= 9.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 9.87D-02 EMaxC= 1.00D-01 BMatC= 2.19D+00 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.401D+00 0.239D+00 0.359D+00 Coeff: 0.401D+00 0.239D+00 0.359D+00 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.13D-02 MaxDP=5.26D-01 DE=-4.01D-02 OVMax= 6.91D-01 Cycle 4 Pass 1 IDiag 1: E= -305.419355807664 Delta-E= 3.450377501783 Rises=F Damp=F DIIS: error= 5.00D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 5.00D-01 EMaxC= 1.00D-01 BMatC= 2.65D+01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Coeff: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.82D-02 MaxDP=4.23D-01 DE= 3.45D+00 OVMax= 6.41D-01 Cycle 5 Pass 1 IDiag 1: E= -309.266944644660 Delta-E= -3.847588836996 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266944644660 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 8.96D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Coeff: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.19D-01 DE=-3.85D+00 OVMax= 1.68D-01 Cycle 6 Pass 1 IDiag 1: E= -309.344549270325 Delta-E= -0.077604625664 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344549270325 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 4.47D-02 EMaxC= 1.00D-01 BMatC= 3.93D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.54D-03 MaxDP=1.05D-01 DE=-7.76D-02 OVMax= 1.09D-01 Cycle 7 Pass 1 IDiag 1: E= -309.406150120340 Delta-E= -0.061600850015 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.406150120340 IErMin= 7 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 2.84D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.106D+00 0.846D-01-0.423D-02-0.148D-02 0.996D-01 0.375D+00 Coeff-Com: 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00 Coeff-En: 0.848D+00 Coeff: -0.845D-01 0.672D-01-0.336D-02-0.118D-02 0.791D-01 0.329D+00 Coeff: 0.614D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.96D-02 DE=-6.16D-02 OVMax= 5.28D-02 Cycle 8 Pass 1 IDiag 1: E= -309.417412333824 Delta-E= -0.011262213484 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.417412333824 IErMin= 8 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.104D-01 0.267D-01-0.620D-02 0.113D-02 0.100D-01-0.864D-01 Coeff-Com: 0.132D+00 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.167D+00 0.833D+00 Coeff: -0.964D-02 0.248D-01-0.574D-02 0.105D-02 0.931D-02-0.801D-01 Coeff: 0.134D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.55D-04 MaxDP=1.13D-02 DE=-1.13D-02 OVMax= 1.59D-02 Cycle 9 Pass 1 IDiag 1: E= -309.419680948820 Delta-E= -0.002268614997 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419680948820 IErMin= 9 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.925D-02 0.575D-02 0.158D-02 0.153D-03 0.964D-02-0.482D-02 Coeff-Com: -0.111D+00-0.183D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.895D-02 0.557D-02 0.153D-02 0.148D-03 0.934D-02-0.467D-02 Coeff: -0.107D+00-0.177D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=2.33D-03 DE=-2.27D-03 OVMax= 4.13D-03 Cycle 10 Pass 1 IDiag 1: E= -309.419852611141 Delta-E= -0.000171662320 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419852611141 IErMin=10 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: -0.394D-03 0.555D-03-0.176D-04-0.566D-04 0.358D-02 0.227D-02 Coeff-Com: -0.157D-01-0.361D-01-0.841D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-03 0.551D-03-0.175D-04-0.561D-04 0.355D-02 0.225D-02 Coeff: -0.156D-01-0.358D-01-0.835D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=6.61D-04 DE=-1.72D-04 OVMax= 1.22D-03 Cycle 11 Pass 1 IDiag 1: E= -309.419862224516 Delta-E= -0.000009613375 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862224516 IErMin=11 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff-Com: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Coeff: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=8.30D-05 DE=-9.61D-06 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: E= -309.419862303701 Delta-E= -0.000000079186 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862303701 IErMin=12 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 6.53D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff-Com: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Coeff: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.40D-05 DE=-7.92D-08 OVMax= 4.17D-05 Cycle 13 Pass 1 IDiag 1: E= -309.419862306978 Delta-E= -0.000000003276 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862306978 IErMin=13 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 6.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff-Com: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff-Com: 0.120D+01 Coeff: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff: 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=9.33D-06 DE=-3.28D-09 OVMax= 1.66D-05 Cycle 14 Pass 1 IDiag 1: E= -309.419862307823 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862307823 IErMin=14 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff-Com: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff-Com: -0.991D-01 0.124D+01 Coeff: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff: -0.991D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.41D-06 DE=-8.45D-10 OVMax= 6.95D-06 Cycle 15 Pass 1 IDiag 1: E= -309.419862307897 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862307897 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff-Com: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff-Com: -0.794D-01-0.115D+00 0.117D+01 Coeff: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff: -0.794D-01-0.115D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.10D-06 DE=-7.44D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862307900 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862307900 IErMin=16 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff-Com: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff-Com: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Coeff: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.73D-07 DE=-3.07D-12 OVMax= 4.22D-07 Cycle 17 Pass 1 IDiag 1: E= -309.419862307900 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -309.419862307900 IErMin=17 ErrMin= 6.81D-09 ErrMax= 6.81D-09 EMaxC= 1.00D-01 BMatC= 4.02D-15 BMatP= 7.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.72D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.79D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff-Com: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff-Com: -0.221D-01-0.119D+00 0.113D+01 Coeff: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff: -0.221D-01-0.119D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=3.13D-08 DE= 1.14D-13 OVMax= 7.12D-08 SCF Done: E(UB+HF-LYP) = -309.419862308 A.U. after 17 cycles Convg = 0.2589D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402442588825D+02 PE=-9.048315412364D+02 EE= 2.757904218818D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Sun May 11 20:16:42 2008, MaxMem= 1468006400 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96315313D-01 Leave Link 801 at Sun May 11 20:16:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:16:44 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:16:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:16:47 2008, MaxMem= 1468006400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1468006371 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637346. 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. There are 12 degrees of freedom in the 1st order CPHF. 10 vectors were produced by pass 0. AX will form 10 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 9 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 78 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 65.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:16:49 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 Alpha occ. eigenvalues -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 Alpha occ. eigenvalues -- -0.44258 -0.30728 -0.30701 -0.30081 -0.30073 Alpha occ. eigenvalues -- -0.29202 -0.17627 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01070 0.00289 0.02572 Alpha virt. eigenvalues -- 0.07963 0.08901 0.10529 0.18117 0.29564 Alpha virt. eigenvalues -- 0.31827 0.48250 0.62452 0.65238 0.68555 Alpha virt. eigenvalues -- 0.71027 0.77891 0.78039 0.87450 0.88656 Alpha virt. eigenvalues -- 1.02126 1.64828 2.53200 Beta occ. eigenvalues -- -19.24787 -10.33010 -4.32275 -2.83634 -2.82824 Beta occ. eigenvalues -- -2.82645 -1.15720 -0.56672 -0.46577 -0.46050 Beta occ. eigenvalues -- -0.42557 -0.30481 -0.30383 -0.29850 -0.29845 Beta occ. eigenvalues -- -0.28758 Beta virt. eigenvalues -- -0.10364 -0.07276 -0.05359 0.00164 0.00991 Beta virt. eigenvalues -- 0.03032 0.08766 0.10023 0.11799 0.18905 Beta virt. eigenvalues -- 0.30611 0.32128 0.49323 0.62863 0.65679 Beta virt. eigenvalues -- 0.68854 0.72040 0.79272 0.79419 0.88611 Beta virt. eigenvalues -- 0.89969 1.03456 1.65297 2.54142 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 1 1 Cu 1S 0.00019 0.00102 1.00181 0.00267 0.00000 2 2S 0.00026 0.00161 0.00840 0.00653 0.00000 3 3S -0.00011 0.00090 -0.00275 -0.00010 0.00000 4 4PX -0.00001 0.00005 -0.00113 -0.43727 0.77234 5 4PY 0.00001 -0.00009 0.00146 0.68500 0.61493 6 4PZ 0.00000 0.00010 -0.00019 -0.57791 0.14451 7 5PX -0.00011 0.00080 -0.00047 -0.00538 0.01368 8 5PY 0.00009 -0.00135 0.00087 0.00807 0.01089 9 5PZ 0.00018 0.00150 -0.00118 -0.00560 0.00256 10 6PX -0.00009 -0.00007 0.00020 0.00195 -0.00473 11 6PY 0.00013 0.00014 -0.00036 -0.00286 -0.00376 12 6PZ -0.00009 -0.00018 0.00047 0.00179 -0.00088 13 7D 0 -0.00001 -0.00002 -0.00018 -0.00064 -0.00005 14 7D+1 0.00001 0.00001 0.00089 0.00015 -0.00023 15 7D-1 -0.00001 -0.00001 -0.00122 -0.00005 -0.00001 16 7D+2 0.00000 -0.00001 -0.00039 -0.00015 -0.00090 17 7D-2 -0.00001 -0.00002 -0.00070 -0.00054 0.00023 18 8D 0 0.00006 0.00018 -0.00004 0.00062 0.00009 19 8D+1 -0.00009 0.00011 -0.00005 0.00070 0.00031 20 8D-1 0.00011 -0.00023 0.00008 -0.00127 0.00020 21 8D+2 0.00004 -0.00005 0.00001 -0.00033 0.00025 22 8D-2 0.00009 -0.00006 0.00000 -0.00051 -0.00011 23 2 C 1S 0.00009 0.99767 -0.00029 0.00158 0.00000 24 2S -0.00006 0.01417 -0.00065 -0.00053 0.00000 25 3S 0.00236 -0.00583 0.00184 -0.00775 0.00000 26 4PX -0.00006 0.00208 -0.00012 0.00154 0.00049 27 4PY 0.00009 -0.00265 0.00024 -0.00309 0.00039 28 4PZ -0.00005 0.00014 -0.00037 0.00492 0.00009 29 5PX 0.00096 0.00021 -0.00098 0.00181 -0.00115 30 5PY -0.00125 -0.00062 0.00172 -0.00377 -0.00092 31 5PZ 0.00020 0.00154 -0.00208 0.00641 -0.00022 32 3 O 1S 0.99881 -0.00021 -0.00001 -0.00002 0.00000 33 2S 0.00674 0.00043 -0.00022 -0.00085 0.00000 34 3S -0.00493 -0.00230 0.00113 0.00062 0.00000 35 4PX -0.00108 0.00026 -0.00007 0.00038 -0.00004 36 4PY 0.00141 -0.00035 0.00014 -0.00061 -0.00004 37 4PZ -0.00021 0.00013 -0.00023 0.00060 -0.00001 38 5PX 0.00101 0.00122 0.00007 -0.00093 0.00007 39 5PY -0.00131 -0.00149 -0.00036 0.00233 0.00005 40 5PZ 0.00018 -0.00016 0.00118 -0.00494 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 1 1 Cu 1S -0.00142 -0.00483 -0.01469 0.01323 0.00000 2 2S -0.00075 0.00508 0.07414 -0.08538 0.00000 3 3S 0.00017 -0.00981 -0.03668 -0.00107 0.00000 4 4PX -0.45570 -0.00173 -0.01215 0.01599 -0.00719 5 4PY 0.38432 0.00250 0.02101 -0.02535 -0.00572 6 4PZ 0.80009 -0.00140 -0.02445 0.02245 -0.00134 7 5PX -0.00829 0.00491 0.01499 -0.01186 0.00617 8 5PY 0.00722 -0.00635 -0.02016 0.01776 0.00491 9 5PZ 0.01361 0.00079 0.00570 -0.01222 0.00115 10 6PX 0.00298 -0.00018 -0.01103 -0.00097 0.00448 11 6PY -0.00266 0.00115 0.01650 0.00035 0.00357 12 6PZ -0.00458 -0.00389 -0.01130 0.00369 0.00084 13 7D 0 -0.00030 -0.00114 0.02109 -0.00497 0.01196 14 7D+1 -0.00030 0.00113 0.03502 -0.05882 0.04061 15 7D-1 0.00037 -0.00138 -0.06065 0.09311 0.02311 16 7D+2 -0.00006 -0.00066 -0.01726 0.03164 0.04653 17 7D-2 -0.00057 -0.00170 -0.02986 0.06620 -0.01777 18 8D 0 0.00015 0.00582 0.00553 0.00398 0.00343 19 8D+1 -0.00023 0.00599 0.01615 -0.01403 0.01187 20 8D-1 0.00029 -0.01123 -0.02647 0.02097 0.00636 21 8D+2 0.00011 -0.00298 -0.00801 0.00826 0.01566 22 8D-2 0.00024 -0.00479 -0.01478 0.01953 -0.00563 23 2 C 1S -0.00029 -0.11574 -0.16391 0.02038 0.00000 24 2S -0.00010 0.24070 0.39517 -0.02396 0.00000 25 3S -0.00061 0.07814 0.27959 -0.10402 0.00000 26 4PX -0.00097 0.14289 0.02206 0.03304 0.31167 27 4PY 0.00136 -0.18617 -0.01899 -0.13694 0.24820 28 4PZ -0.00061 0.02868 -0.03706 0.40634 0.05830 29 5PX 0.00030 -0.02348 -0.04057 -0.01738 0.05975 30 5PY -0.00002 0.03076 0.05454 0.00634 0.04758 31 5PZ -0.00155 -0.00546 -0.01529 0.06593 0.01118 32 3 O 1S -0.00001 -0.21166 0.12643 0.01751 0.00000 33 2S -0.00036 0.46958 -0.28450 -0.03516 0.00000 34 3S 0.00153 0.30630 -0.38261 -0.06765 0.00000 35 4PX -0.00010 -0.13637 -0.25219 -0.21849 0.47962 36 4PY 0.00014 0.17788 0.33475 0.15091 0.38195 37 4PZ -0.00005 -0.02824 -0.07693 0.52552 0.08972 38 5PX -0.00059 0.01203 -0.06491 -0.06710 0.18582 39 5PY 0.00071 -0.01560 0.08572 0.03843 0.14798 40 5PZ 0.00017 0.00208 -0.01791 0.19510 0.03476 11 12 13 14 15 O O O O O EIGENVALUES -- -0.44258 -0.30728 -0.30701 -0.30081 -0.30073 1 1 Cu 1S -0.00443 -0.00108 -0.00001 -0.00031 -0.00001 2 2S 0.13524 -0.01361 -0.00016 0.01595 0.00046 3 3S 0.02525 0.00127 -0.00001 0.00692 0.00020 4 4PX -0.01046 0.00126 -0.00108 -0.00126 -0.00075 5 4PY 0.02182 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-0.40253 -0.02961 -0.04341 29 5PX -0.58490 0.28513 0.02348 -0.52990 1.12717 30 5PY -0.46569 -0.28359 -0.10212 0.54354 -1.91707 31 5PZ -0.10936 -0.31784 0.30905 0.51880 2.13562 32 3 O 1S -0.00001 0.02937 -0.00176 0.08406 -0.01216 33 2S 0.00004 -0.22854 -0.04047 -1.94265 0.65536 34 3S 0.00000 -0.03679 0.15808 3.68768 -1.51849 35 4PX -0.22944 0.18872 -0.10750 -0.03700 0.01211 36 4PY -0.18265 -0.24534 0.09319 0.03743 -0.06121 37 4PZ -0.04292 0.03527 0.17790 0.03847 0.19583 38 5PX 0.55342 -0.27429 0.02148 -0.56803 0.11196 39 5PY 0.44062 0.32448 0.04966 0.79843 0.05272 40 5PZ 0.10351 0.08579 -0.32616 -0.36244 -0.82296 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00473 2 2S 0.01804 0.28210 3 3S 0.00657 0.17874 0.12857 4 4PX -0.00120 -0.00680 -0.00022 0.99597 5 4PY 0.00175 0.00788 -0.00245 -0.00066 0.99693 6 4PZ -0.00104 0.00281 0.01161 0.00092 -0.00204 7 5PX -0.00183 -0.01181 -0.01113 0.01608 0.00286 8 5PY 0.00401 0.03577 0.03017 0.00259 0.01222 9 5PZ -0.00730 -0.08917 -0.06895 -0.00307 0.00744 10 6PX 0.00008 -0.00406 -0.00220 -0.00584 -0.00041 11 6PY -0.00011 0.00783 0.00450 -0.00053 -0.00540 12 6PZ 0.00003 -0.01165 -0.00738 0.00070 -0.00093 13 7D 0 0.00061 0.00789 0.00517 0.00151 -0.00426 14 7D+1 -0.00101 -0.02524 -0.03106 -0.00183 -0.00058 15 7D-1 0.00121 0.03561 0.04519 -0.00052 0.00011 16 7D+2 0.00041 0.01293 0.01558 -0.00107 -0.00147 17 7D-2 0.00075 0.02781 0.03205 0.00173 -0.00122 18 8D 0 0.00004 -0.00211 -0.00139 0.00018 -0.00069 19 8D+1 -0.00066 -0.00739 -0.00996 -0.00052 0.00044 20 8D-1 0.00093 0.01211 0.01565 0.00043 -0.00062 21 8D+2 0.00027 0.00383 0.00502 0.00013 -0.00030 22 8D-2 0.00045 0.00747 0.00979 0.00040 -0.00059 23 2 C 1S 0.00567 -0.00537 0.01993 0.00320 -0.00629 24 2S -0.01201 0.00427 -0.04966 -0.00768 0.01516 25 3S -0.01120 -0.02109 -0.06967 -0.00565 0.01375 26 4PX 0.00412 0.01245 0.02893 0.00163 -0.00986 27 4PY -0.00480 0.01913 -0.01690 -0.00688 0.01005 28 4PZ -0.00159 -0.14800 -0.08273 0.00361 -0.00364 29 5PX 0.00007 0.00524 0.00696 -0.00191 -0.00069 30 5PY 0.00139 0.01675 0.00707 -0.00012 -0.00244 31 5PZ -0.00633 -0.09931 -0.06730 -0.00156 0.00434 32 3 O 1S -0.00053 0.00102 -0.00544 -0.00070 0.00136 33 2S 0.00153 -0.00455 0.01125 0.00237 -0.00427 34 3S 0.00540 0.02043 0.03287 0.00108 -0.00299 35 4PX -0.00181 -0.01247 -0.01077 -0.00602 0.00317 36 4PY -0.00090 -0.01012 -0.00854 -0.00081 -0.00687 37 4PZ 0.01349 0.10975 0.09395 0.00566 -0.01153 38 5PX -0.00151 -0.01837 -0.01387 -0.00134 0.00009 39 5PY -0.00008 0.00292 0.00207 -0.00182 -0.00016 40 5PZ 0.00842 0.08576 0.06532 0.00416 -0.00836 6 7 8 9 10 6 4PZ 0.99943 7 5PX -0.00424 0.00236 8 5PY 0.00890 -0.00470 0.01210 9 5PZ 0.00233 0.00945 -0.02473 0.05519 10 6PX 0.00018 0.00029 -0.00103 0.00262 0.00042 11 6PY -0.00028 -0.00064 0.00191 -0.00484 -0.00042 12 6PZ -0.00588 0.00096 -0.00277 0.00659 0.00046 13 7D 0 0.00671 -0.00516 0.01564 -0.04293 -0.00028 14 7D+1 0.00091 -0.00594 0.00738 -0.01145 -0.00708 15 7D-1 -0.00426 0.00725 -0.01879 0.03157 0.00228 16 7D+2 -0.00069 0.00210 -0.00321 0.00448 -0.00249 17 7D-2 0.00082 0.00222 -0.00201 -0.00145 0.00548 18 8D 0 0.00166 -0.00140 0.00428 -0.01207 0.00002 19 8D+1 -0.00012 -0.00202 0.00258 -0.00416 -0.00246 20 8D-1 -0.00042 0.00235 -0.00612 0.01023 0.00082 21 8D+2 0.00011 0.00072 -0.00114 0.00169 -0.00080 22 8D-2 0.00070 0.00084 -0.00099 0.00037 0.00194 23 2 C 1S 0.00969 -0.00569 0.01140 -0.01809 0.00066 24 2S -0.02350 0.01491 -0.02939 0.04542 -0.00190 25 3S -0.02832 0.01883 -0.04201 0.07817 0.00112 26 4PX 0.01628 -0.00633 0.02377 -0.05077 -0.00224 27 4PY -0.01955 0.01044 -0.02195 0.05084 0.00431 28 4PZ -0.00697 0.00598 -0.02042 0.05808 0.00358 29 5PX 0.00088 -0.00137 0.00347 -0.00507 -0.00007 30 5PY 0.00128 0.00066 0.00062 -0.00428 -0.00060 31 5PZ -0.01242 0.00689 -0.01930 0.04576 0.00247 32 3 O 1S -0.00206 0.00078 -0.00136 0.00164 -0.00143 33 2S 0.00551 -0.00227 0.00386 -0.00433 0.00291 34 3S 0.00697 -0.00502 0.00877 -0.01049 0.00407 35 4PX -0.01128 0.00732 -0.01107 0.03605 0.00806 36 4PY 0.00975 0.00100 0.01157 -0.03225 -0.00351 37 4PZ 0.01321 -0.01534 0.03227 -0.05016 -0.00166 38 5PX -0.00398 0.00385 -0.00594 0.01602 0.00296 39 5PY 0.00185 -0.00007 0.00466 -0.01046 -0.00052 40 5PZ 0.01138 -0.00897 0.02091 -0.03897 -0.00177 11 12 13 14 15 11 6PY 0.00089 12 6PZ -0.00079 0.00107 13 7D 0 0.00007 -0.00919 0.75859 14 7D+1 0.00172 -0.00455 -0.00045 0.74189 15 7D-1 -0.00964 0.00837 -0.00516 0.00914 0.73721 16 7D+2 -0.00586 0.00080 -0.00567 -0.00640 -0.01604 17 7D-2 -0.00368 0.00114 -0.00410 0.01819 -0.01503 18 8D 0 -0.00020 -0.00276 0.25024 -0.00023 -0.00029 19 8D+1 0.00067 -0.00162 0.00015 0.24752 0.00244 20 8D-1 -0.00333 0.00283 -0.00099 0.00269 0.24573 21 8D+2 -0.00203 0.00031 -0.00120 -0.00085 -0.00347 22 8D-2 -0.00139 0.00055 -0.00127 0.00405 -0.00351 23 2 C 1S -0.00084 0.00006 0.00400 -0.00143 0.00087 24 2S 0.00249 -0.00044 -0.00722 0.00047 0.00160 25 3S -0.00260 0.00511 -0.04700 -0.00042 0.01751 26 4PX 0.00659 -0.00613 0.00986 0.03846 0.01069 27 4PY -0.00494 0.00592 0.00802 0.02903 0.01024 28 4PZ -0.00627 0.00943 -0.00007 -0.04013 0.07438 29 5PX 0.00000 -0.00011 -0.01239 0.03535 0.00725 30 5PY 0.00097 -0.00129 0.02962 0.01081 0.01838 31 5PZ -0.00453 0.00596 0.00814 -0.00978 0.02176 32 3 O 1S 0.00188 -0.00038 -0.00444 -0.00065 0.00243 33 2S -0.00379 0.00059 0.00867 0.00301 -0.00697 34 3S -0.00539 0.00119 0.04339 0.00034 -0.01618 35 4PX -0.00556 0.00707 -0.02005 -0.03775 -0.00731 36 4PY 0.01100 -0.00697 0.00935 -0.02684 -0.01921 37 4PZ 0.00399 -0.00317 -0.01867 0.02638 -0.04843 38 5PX -0.00153 0.00254 -0.01274 -0.03015 -0.00739 39 5PY 0.00328 -0.00177 0.00248 -0.02020 -0.01639 40 5PZ 0.00365 -0.00383 -0.01188 0.01708 -0.03203 16 17 18 19 20 16 7D+2 0.75064 17 7D-2 -0.00184 0.74870 18 8D 0 -0.00078 -0.00040 0.08271 19 8D+1 -0.00061 0.00385 0.00007 0.08269 20 8D-1 -0.00330 -0.00376 0.00002 0.00054 0.08220 21 8D+2 0.25001 -0.00068 -0.00005 0.00018 -0.00040 22 8D-2 -0.00072 0.24903 -0.00010 0.00054 -0.00065 23 2 C 1S 0.00090 0.00291 0.00048 -0.00175 0.00250 24 2S -0.00062 -0.00334 0.00000 0.00327 -0.00501 25 3S -0.00040 -0.01084 -0.01328 0.00123 0.00296 26 4PX 0.02819 -0.01763 0.00232 0.01299 0.00241 27 4PY 0.02259 -0.01497 0.00236 0.00808 0.00513 28 4PZ 0.02889 0.04325 0.00512 -0.01161 0.02022 29 5PX 0.01723 -0.02522 -0.00451 0.01142 0.00302 30 5PY 0.02342 0.00862 0.00978 0.00402 0.00546 31 5PZ 0.01084 0.01133 0.00506 -0.00334 0.00654 32 3 O 1S 0.00011 -0.00101 -0.00275 -0.00091 0.00232 33 2S -0.00066 0.00193 0.00585 0.00232 -0.00539 34 3S 0.00029 0.00969 0.01602 0.00014 -0.00597 35 4PX -0.03217 0.01609 -0.00744 -0.01647 0.00130 36 4PY -0.02630 0.01801 0.00322 -0.00705 -0.01129 37 4PZ -0.02475 -0.04084 -0.00553 0.01258 -0.02219 38 5PX -0.02130 0.01335 -0.00397 -0.01112 -0.00197 39 5PY -0.01890 0.00910 0.00033 -0.00668 -0.00617 40 5PZ -0.01508 -0.02089 -0.00453 0.00742 -0.01313 21 22 23 24 25 21 8D+2 0.08330 22 8D-2 -0.00023 0.08290 23 2 C 1S 0.00090 0.00195 1.04813 24 2S -0.00169 -0.00347 -0.10435 0.26881 25 3S -0.00073 -0.00418 -0.10693 0.22533 0.25908 26 4PX 0.00908 -0.00706 0.02008 -0.03526 -0.12069 27 4PY 0.00833 -0.00339 -0.02285 0.03666 0.14324 28 4PZ 0.00897 0.01450 -0.01005 0.03246 0.03540 29 5PX 0.00599 -0.00820 0.01151 -0.02663 -0.01947 30 5PY 0.00766 0.00242 -0.01263 0.02771 0.01374 31 5PZ 0.00372 0.00449 -0.00774 0.02439 0.04560 32 3 O 1S 0.00037 0.00005 0.00531 -0.00367 0.01561 33 2S -0.00085 -0.00001 -0.00959 0.00375 -0.03532 34 3S 0.00012 0.00365 0.01738 -0.06577 -0.05990 35 4PX -0.00940 0.00827 0.02917 -0.07768 0.02745 36 4PY -0.01025 0.00332 -0.04020 0.10624 -0.02219 37 4PZ -0.00984 -0.01578 0.01520 -0.03700 -0.05228 38 5PX -0.00688 0.00521 0.00234 -0.00607 0.01578 39 5PY -0.00658 0.00260 -0.00458 0.01204 -0.01131 40 5PZ -0.00579 -0.00825 0.00696 -0.01878 -0.03623 26 27 28 29 30 26 4PX 0.23888 27 4PY -0.08785 0.27171 28 4PZ -0.02520 0.01198 0.24793 29 5PX 0.02201 0.01686 -0.01037 0.00956 30 5PY 0.02238 0.00522 0.00080 0.00024 0.00922 31 5PZ -0.03384 0.03027 0.08551 -0.00506 -0.00303 32 3 O 1S -0.02184 0.02806 -0.00273 0.00051 -0.00101 33 2S 0.05253 -0.06745 0.00634 0.00135 -0.00090 34 3S 0.00808 -0.00717 -0.01266 0.00888 -0.00919 35 4PX 0.03951 0.25994 -0.01564 0.03714 -0.00023 36 4PY 0.25909 -0.09080 0.03849 0.00303 0.04026 37 4PZ -0.01203 0.03395 0.16335 0.00697 0.00379 38 5PX 0.03396 0.07318 0.00420 0.01011 0.00259 39 5PY 0.07179 0.00092 0.00831 0.00416 0.01016 40 5PZ 0.01011 0.00089 0.03519 0.00440 0.00360 31 32 33 34 35 31 5PZ 0.04879 32 3 O 1S 0.00159 1.05935 33 2S -0.00338 -0.13044 0.30506 34 3S -0.00832 -0.12273 0.26131 0.26389 35 4PX 0.02085 -0.01075 0.01904 0.08327 0.41714 36 4PY -0.01364 0.01445 -0.02573 -0.11260 -0.01500 37 4PZ -0.01253 -0.00405 0.00779 0.03419 -0.02080 38 5PX 0.01109 -0.01106 0.02621 0.03315 0.13785 39 5PY -0.00480 0.01470 -0.03477 -0.04591 0.03160 40 5PZ -0.02462 -0.00348 0.00787 0.01825 -0.01971 36 37 38 39 40 36 4PY 0.41810 37 4PZ 0.00867 0.47558 38 5PX 0.03157 -0.01958 0.05210 39 5PY 0.11638 0.01389 0.01805 0.03947 40 5PZ 0.01405 0.20489 -0.01267 0.00839 0.09614 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00397 2 2S 0.00543 0.05520 3 3S -0.00210 0.01672 0.01215 4 4PX -0.00113 -0.00722 -0.00048 0.99615 5 4PY 0.00180 0.01283 0.00109 -0.00072 0.99712 6 4PZ -0.00163 -0.01602 -0.00209 0.00103 -0.00193 7 5PX -0.00101 0.00555 0.00102 0.01558 0.00247 8 5PY 0.00174 -0.01181 -0.00298 0.00258 0.01246 9 5PZ -0.00199 0.02064 0.00726 -0.00337 0.00610 10 6PX 0.00034 0.00069 0.00115 -0.00569 -0.00045 11 6PY -0.00062 -0.00115 -0.00188 -0.00050 -0.00508 12 6PZ 0.00079 0.00120 0.00186 0.00075 -0.00129 13 7D 0 -0.00344 -0.04788 -0.03068 0.00103 -0.00271 14 7D+1 -0.00091 -0.03054 -0.03223 -0.00250 -0.00149 15 7D-1 0.00244 0.06269 0.05923 -0.00124 -0.00038 16 7D+2 0.00022 0.01383 0.01506 -0.00141 -0.00131 17 7D-2 -0.00065 0.01575 0.02218 0.00135 0.00017 18 8D 0 -0.00144 -0.01507 -0.00972 0.00000 -0.00023 19 8D+1 -0.00076 -0.00938 -0.01055 -0.00063 0.00027 20 8D-1 0.00156 0.01945 0.01930 0.00031 -0.00074 21 8D+2 0.00026 0.00431 0.00496 0.00005 -0.00025 22 8D-2 0.00002 0.00499 0.00745 0.00027 -0.00023 23 2 C 1S 0.00454 -0.03034 0.00173 0.00327 -0.00599 24 2S -0.00909 0.06641 -0.00412 -0.00774 0.01410 25 3S -0.00559 0.09053 0.01093 -0.00584 0.01210 26 4PX 0.00079 -0.05149 -0.01793 0.00165 -0.00858 27 4PY -0.00248 0.07170 0.02148 -0.00715 0.00957 28 4PZ 0.00631 -0.02996 0.00443 0.00483 -0.00829 29 5PX -0.00046 -0.00344 0.00056 -0.00192 -0.00048 30 5PY 0.00082 0.00532 -0.00095 -0.00016 -0.00210 31 5PZ -0.00103 -0.00423 0.00104 -0.00120 0.00180 32 3 O 1S -0.00030 0.00537 -0.00250 -0.00070 0.00130 33 2S 0.00098 -0.01448 0.00453 0.00236 -0.00412 34 3S 0.00374 -0.01063 0.01137 0.00104 -0.00239 35 4PX 0.00036 0.03038 0.02101 -0.00587 0.00233 36 4PY -0.00219 -0.03762 -0.02873 -0.00057 -0.00650 37 4PZ 0.00740 -0.00226 0.01001 0.00494 -0.00779 38 5PX -0.00015 0.00718 0.00490 -0.00126 -0.00046 39 5PY -0.00072 -0.00945 -0.00694 -0.00172 0.00000 40 5PZ 0.00386 0.00183 0.00338 0.00374 -0.00579 6 7 8 9 10 6 4PZ 0.99849 7 5PX -0.00290 0.00106 8 5PY 0.00551 -0.00125 0.00300 9 5PZ 0.00905 0.00189 -0.00432 0.00872 10 6PX 0.00053 -0.00013 -0.00013 0.00053 0.00034 11 6PY -0.00101 0.00001 0.00005 -0.00083 -0.00022 12 6PZ -0.00450 -0.00008 -0.00007 0.00058 0.00020 13 7D 0 0.00047 0.00020 0.00412 -0.00744 0.00030 14 7D+1 0.00157 0.00151 0.00962 -0.01371 -0.00793 15 7D-1 -0.00333 0.00727 -0.00899 0.02438 0.00169 16 7D+2 -0.00119 0.00329 -0.00217 0.00662 -0.00258 17 7D-2 -0.00137 0.00261 -0.00778 0.00913 0.00565 18 8D 0 0.00029 0.00009 0.00124 -0.00212 0.00011 19 8D+1 -0.00005 0.00056 0.00298 -0.00421 -0.00265 20 8D-1 -0.00013 0.00225 -0.00268 0.00750 0.00060 21 8D+2 0.00001 0.00106 -0.00063 0.00208 -0.00083 22 8D-2 0.00016 0.00080 -0.00248 0.00298 0.00191 23 2 C 1S 0.00800 -0.00391 0.00707 -0.00923 0.00117 24 2S -0.01866 0.01015 -0.01778 0.02145 -0.00319 25 3S -0.02028 0.01068 -0.02122 0.03322 -0.00117 26 4PX 0.01091 -0.00130 0.01168 -0.02389 -0.00075 27 4PY -0.01592 0.00726 -0.01309 0.03199 0.00314 28 4PZ 0.00632 -0.00505 0.00833 -0.00495 0.00070 29 5PX 0.00015 -0.00021 0.00175 -0.00124 0.00017 30 5PY 0.00011 0.00164 -0.00152 0.00174 -0.00043 31 5PZ -0.00352 -0.00077 0.00115 0.00019 0.00032 32 3 O 1S -0.00179 0.00046 -0.00060 0.00010 -0.00154 33 2S 0.00493 -0.00154 0.00220 -0.00115 0.00316 34 3S 0.00461 -0.00258 0.00250 0.00313 0.00467 35 4PX -0.00740 0.00339 -0.00288 0.01629 0.00725 36 4PY 0.00770 0.00207 0.00668 -0.02185 -0.00275 37 4PZ 0.00137 -0.00476 0.00458 0.01008 0.00101 38 5PX -0.00165 0.00135 -0.00078 0.00366 0.00252 39 5PY 0.00098 0.00044 0.00213 -0.00537 -0.00021 40 5PZ 0.00271 -0.00152 0.00114 0.00470 0.00017 11 12 13 14 15 11 6PY 0.00055 12 6PZ -0.00031 0.00044 13 7D 0 -0.00109 -0.00926 0.75355 14 7D+1 0.00135 -0.00433 -0.00350 0.75067 15 7D-1 -0.00983 0.00788 0.00345 0.00694 0.74432 16 7D+2 -0.00594 0.00073 -0.00438 -0.00739 -0.01403 17 7D-2 -0.00361 0.00128 -0.00480 0.01440 -0.00974 18 8D 0 -0.00039 -0.00297 0.24381 -0.00097 0.00159 19 8D+1 0.00049 -0.00145 -0.00067 0.24351 0.00212 20 8D-1 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5PX -0.00672 0.00509 0.00613 -0.01527 0.00077 39 5PY -0.00629 0.00225 -0.00630 0.01639 -0.00482 40 5PZ -0.00483 -0.00748 -0.00593 0.01182 0.01640 26 27 28 29 30 26 4PX 0.20829 27 4PY -0.06852 0.25313 28 4PZ 0.02554 -0.03653 0.17748 29 5PX 0.01723 0.02017 -0.00416 0.00881 30 5PY 0.01981 0.00634 0.00553 -0.00028 0.00854 31 5PZ -0.00261 0.00360 0.03118 -0.00065 0.00120 32 3 O 1S -0.02048 0.02717 -0.00618 0.00050 -0.00055 33 2S 0.04926 -0.06515 0.01403 0.00132 -0.00187 34 3S -0.00005 -0.00157 0.00696 0.00821 -0.01136 35 4PX 0.05334 0.24526 -0.04500 0.04053 0.00053 36 4PY 0.24674 -0.08370 0.06003 0.00051 0.04015 37 4PZ -0.05127 0.06791 0.22523 -0.00041 0.00019 38 5PX 0.04270 0.06606 -0.01264 0.01204 0.00341 39 5PY 0.06782 0.00375 0.01716 0.00335 0.01010 40 5PZ -0.02015 0.02659 0.08748 -0.00081 0.00072 31 32 33 34 35 31 5PZ 0.00685 32 3 O 1S -0.00029 1.05908 33 2S 0.00090 -0.12947 0.30164 34 3S 0.00447 -0.12182 0.25891 0.25870 35 4PX -0.00049 -0.01176 0.02184 0.08810 0.40721 36 4PY 0.00029 0.01496 -0.02709 -0.11472 -0.00655 37 4PZ 0.04225 -0.00080 -0.00143 0.01742 0.01009 38 5PX -0.00108 -0.01182 0.02802 0.03722 0.13442 39 5PY 0.00106 0.01519 -0.03578 -0.04818 0.03483 40 5PZ 0.01582 -0.00150 0.00251 0.00614 -0.00019 36 37 38 39 40 36 4PY 0.41496 37 4PZ -0.01213 0.40157 38 5PX 0.03596 -0.00498 0.05037 39 5PY 0.11688 0.00641 0.02004 0.03999 40 5PZ 0.00039 0.16146 -0.00244 0.00307 0.06587 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00870 2 2S -0.00581 0.33730 3 3S 0.00090 0.14303 0.14072 4 4PX 0.00000 0.00000 0.00000 1.99212 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99405 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00428 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00333 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00036 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 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0.00215 0.00008 0.00024 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00012 0.00000 0.00034 35 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 36 4PY 0.00000 0.00000 0.00000 -0.00009 0.00017 37 4PZ 0.00000 0.00000 -0.00004 -0.00008 -0.00020 38 5PX -0.00008 0.00004 0.00003 0.00038 -0.00031 39 5PY 0.00003 -0.00006 0.00000 -0.00084 0.00085 40 5PZ -0.00004 -0.00013 -0.00047 -0.00033 -0.00085 21 22 23 24 25 21 8D+2 0.16379 22 8D-2 0.00000 0.16307 23 2 C 1S -0.00002 -0.00006 2.09286 24 2S 0.00020 0.00057 -0.04999 0.51173 25 3S 0.00008 0.00057 -0.03591 0.32876 0.45740 26 4PX 0.00173 0.00062 0.00000 0.00000 0.00000 27 4PY 0.00068 0.00026 0.00000 0.00000 0.00000 28 4PZ 0.00117 0.00327 0.00000 0.00000 0.00000 29 5PX 0.00137 0.00181 0.00000 0.00000 0.00000 30 5PY 0.00170 0.00007 0.00000 0.00000 0.00000 31 5PZ 0.00033 0.00074 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00000 -0.00019 0.00224 -0.04750 -0.05864 35 4PX -0.00007 0.00006 -0.00180 0.02771 -0.00318 36 4PY 0.00004 -0.00004 -0.00307 0.04712 -0.00414 37 4PZ -0.00005 -0.00019 -0.00008 0.00117 0.00071 38 5PX -0.00062 0.00025 -0.00082 0.00784 -0.00541 39 5PY 0.00006 -0.00031 -0.00138 0.01362 -0.00687 40 5PZ -0.00029 -0.00100 -0.00002 0.00052 0.00132 26 27 28 29 30 26 4PX 0.44717 27 4PY 0.00000 0.52483 28 4PZ 0.00000 0.00000 0.42541 29 5PX 0.02114 0.00000 0.00000 0.01837 30 5PY 0.00000 0.00623 0.00000 0.00000 0.01775 31 5PZ 0.00000 0.00000 0.06287 0.00000 0.00000 32 3 O 1S -0.00176 -0.00299 -0.00008 0.00005 0.00010 33 2S 0.02221 0.03772 0.00091 0.00066 0.00089 34 3S 0.00208 0.00296 -0.00030 0.00637 0.00999 35 4PX -0.00116 0.11141 0.00209 0.00885 0.00003 36 4PY 0.11155 0.02283 0.00443 0.00030 0.00545 37 4PZ 0.00218 0.00458 0.05813 -0.00009 0.00007 38 5PX 0.01379 0.03595 0.00034 0.00986 0.00130 39 5PY 0.03605 0.00019 0.00134 0.00163 0.00666 40 5PZ 0.00041 0.00145 0.04536 -0.00012 0.00019 31 32 33 34 35 31 5PZ 0.05563 32 3 O 1S 0.00001 2.11843 33 2S -0.00012 -0.07095 0.60670 34 3S -0.00029 -0.04481 0.41132 0.52259 35 4PX -0.00027 0.00000 0.00000 0.00000 0.82435 36 4PY -0.00023 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00527 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00034 0.00000 0.00000 0.00000 0.13777 39 5PY -0.00017 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00532 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83306 37 4PZ 0.00000 0.87715 38 5PX 0.00000 0.00000 0.10247 39 5PY 0.11803 0.00000 0.00000 0.07946 40 5PZ 0.00000 0.18537 0.00000 0.00000 0.16201 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26748 0.23873 0.02875 0.20998 4 4PX 1.99542 0.99767 0.99775 -0.00008 5 4PY 1.99548 0.99770 0.99779 -0.00009 6 4PZ 1.99600 0.99798 0.99801 -0.00003 7 5PX 0.01685 0.00916 0.00769 0.00146 8 5PY 0.04782 0.03061 0.01721 0.01340 9 5PZ 0.15345 0.11765 0.03580 0.08186 10 6PX 0.00220 0.00133 0.00088 0.00045 11 6PY 0.00489 0.00365 0.00124 0.00242 12 6PZ 0.00852 0.00820 0.00032 0.00787 13 7D 0 1.66053 0.83344 0.82709 0.00635 14 7D+1 1.64123 0.81691 0.82432 -0.00742 15 7D-1 1.62896 0.81170 0.81726 -0.00556 16 7D+2 1.65678 0.82592 0.83086 -0.00494 17 7D-2 1.65505 0.82386 0.83119 -0.00733 18 8D 0 0.31486 0.15907 0.15579 0.00329 19 8D+1 0.31722 0.16120 0.15602 0.00518 20 8D-1 0.31443 0.15953 0.15490 0.00463 21 8D+2 0.31804 0.16101 0.15703 0.00399 22 8D-2 0.31701 0.16063 0.15638 0.00425 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88191 0.45604 0.42587 0.03017 25 3S 0.72880 0.37486 0.35394 0.02092 26 4PX 0.66773 0.34954 0.31820 0.03134 27 4PY 0.76921 0.39292 0.37629 0.01664 28 4PZ 0.64408 0.36559 0.27849 0.08710 29 5PX 0.07634 0.03858 0.03777 0.00081 30 5PY 0.06293 0.03281 0.03012 0.00269 31 5PZ 0.17595 0.13026 0.04569 0.08457 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.10386 0.55629 0.54757 0.00872 36 4PY 1.13119 0.56668 0.56451 0.00217 37 4PZ 1.13278 0.60412 0.52866 0.07546 38 5PX 0.30136 0.14828 0.15309 -0.00481 39 5PY 0.24367 0.12002 0.12365 -0.00363 40 5PZ 0.37874 0.19051 0.18824 0.00227 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638769 0.272962 -0.015943 2 C 0.272962 5.217360 0.515064 3 O -0.015943 0.515064 7.599705 Mulliken atomic charges: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649393 -0.000172 -0.004438 2 C -0.000172 0.366425 -0.091957 3 O -0.004438 -0.091957 0.177318 Mulliken atomic spin densities: 1 1 Cu 0.644783 2 C 0.274295 3 O 0.080922 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047407 2 C 0.899180 3 O -0.851773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047407 2 C 0.899180 3 O -0.851773 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2911.3804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7012 Y= 0.8846 Z= -0.0171 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6784 YY= -18.9230 ZZ= -25.9780 XY= -1.9608 XZ= 1.3170 YZ= -1.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8185 YY= 3.9368 ZZ= -3.1182 XY= -1.9608 XZ= 1.3170 YZ= -1.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4941 YYY= -254.4335 ZZZ= 215.4396 XYY= 10.6506 XXY= -90.6991 XXZ= 65.1599 XZZ= 16.8569 YZZ= -101.0966 YYZ= 60.7133 XYZ= 3.3902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2356 YYYY= -2179.8059 ZZZZ= -1313.1181 XXXY= 229.2264 XXXZ= -168.3489 YYYX= 207.7726 YYYZ= 794.2014 ZZZX= -185.4239 ZZZY= 894.7278 XXYY= -395.0972 XXZZ= -226.5888 YYZZ= -627.0944 XXYZ= 266.2731 YYXZ= -47.6762 ZZXY= 82.8692 N-N= 7.937699816420D+01 E-N=-9.048315415124D+02 KE= 2.402442588825D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25102 29.12362 2 O -10.33429 15.96899 3 O -4.32362 2.68750 4 O -2.83602 5.08706 5 O -2.82890 5.09255 6 O -2.82724 5.09239 7 O -1.16376 2.84001 8 O -0.57548 2.49118 9 O -0.47975 2.09555 10 O -0.46397 2.00612 11 O -0.44258 2.21613 12 O -0.30728 9.01958 13 O -0.30701 8.97719 14 O -0.30081 9.29159 15 O -0.30073 9.29154 16 O -0.29202 8.16639 17 O -0.17627 1.02575 18 V -0.07996 1.75654 19 V -0.07858 1.66810 20 V -0.01070 0.36874 21 V 0.00289 0.62695 22 V 0.02572 0.36661 23 V 0.07963 0.33414 24 V 0.08901 0.47649 25 V 0.10529 0.52283 26 V 0.18117 1.50598 27 V 0.29564 1.52058 28 V 0.31827 1.33699 29 V 0.48250 2.31259 30 V 0.62452 2.26828 31 V 0.65238 3.30169 32 V 0.68555 2.96637 33 V 0.71027 3.08673 34 V 0.77891 4.34494 35 V 0.78039 4.30243 36 V 0.87450 4.09208 37 V 0.88656 4.31387 38 V 1.02126 4.45441 39 V 1.64828 3.95728 40 V 2.53200 1.63989 Orbital energies and kinetic energies (beta): 1 2 1 O -19.24787 29.12617 2 O -10.33010 15.97125 3 O -4.32275 2.68770 4 O -2.83634 5.08823 5 O -2.82824 5.09320 6 O -2.82645 5.09322 7 O -1.15720 2.83055 8 O -0.56672 2.50233 9 O -0.46577 2.14385 10 O -0.46050 2.00985 11 O -0.42557 2.23435 12 O -0.30481 9.03134 13 O -0.30383 9.07779 14 O -0.29850 9.36011 15 O -0.29845 9.35496 16 O -0.28758 8.16622 17 V -0.10364 0.98425 18 V -0.07276 1.78394 19 V -0.05359 1.51748 20 V 0.00164 0.45614 21 V 0.00991 0.54067 22 V 0.03032 0.35083 23 V 0.08766 0.36776 24 V 0.10023 0.51062 25 V 0.11799 0.52366 26 V 0.18905 1.43508 27 V 0.30611 1.54264 28 V 0.32128 1.33968 29 V 0.49323 2.30729 30 V 0.62863 2.27783 31 V 0.65679 3.32952 32 V 0.68854 2.92751 33 V 0.72040 3.10324 34 V 0.79272 4.29477 35 V 0.79419 4.25448 36 V 0.88611 4.07606 37 V 0.89969 4.28390 38 V 1.03456 4.41625 39 V 1.65297 3.96587 40 V 2.54142 1.63703 Total kinetic energy from orbitals= 2.402442588825D+02 Exact polarizability: 55.411 -17.448 73.064 17.124 -27.186 68.679 Approx polarizability: 72.747 -38.252 108.954 32.673 -53.317 100.715 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07292 0.02602 0.02432 2 C(13) 0.17528 197.04325 70.30993 65.72655 3 O(17) 0.03435 -20.82328 -7.43026 -6.94590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077340 0.061207 -0.138547 2 Atom -0.033073 -0.066544 0.099617 3 Atom -0.173158 -0.227557 0.400714 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026892 -0.037744 0.091446 2 Atom -0.065219 -0.156072 0.145761 3 Atom -0.087103 -0.275396 0.182637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 0.1018 -0.3469 0.9324 1 Cu(63) Bbb 0.0489 6.922 2.470 2.309 0.7743 0.6161 0.1447 Bcc 0.1278 18.095 6.457 6.036 -0.6246 0.7072 0.3313 Baa -0.1615 -21.676 -7.734 -7.230 -0.4147 0.6663 -0.6197 2 C(13) Bbb -0.1142 -15.325 -5.468 -5.112 0.7740 0.6164 0.1448 Bcc 0.2757 37.001 13.203 12.342 -0.4785 0.4197 0.7713 Baa -0.2940 21.276 7.592 7.097 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2690 19.468 6.947 6.494 -0.5174 0.7475 -0.4166 Bcc 0.5631 -40.744 -14.539 -13.591 -0.3650 0.2475 0.8975 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:16:50 2008, MaxMem= 1468006400 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1236. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun May 11 20:16:52 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 11 20:16:52 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Sun May 11 20:16:58 2008, MaxMem= 1468006400 cpu: 11.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.75862870D-01 3.48018400D-01-6.74609180D-03 Polarizability= 5.54107354D+01-1.74477036D+01 7.30639497D+01 1.71243219D+01-2.71856364D+01 6.86791840D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001184 0.000023932 0.000049457 2 6 -0.000052801 0.000033382 -0.000035270 3 8 0.000053985 -0.000057314 -0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057314 RMS 0.000040231 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.000001( 1) 0.000024( 4) 0.000049( 7) 2 C -0.000053( 2) 0.000033( 5) -0.000035( 8) 3 O 0.000054( 3) -0.000057( 6) -0.000014( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000057314 RMS 0.000040231 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.116060D-01 2 -0.185856D-01 0.311197D-01 3 0.181288D-01 -0.317678D-01 0.376435D-01 4 -0.527839D-02 0.932595D-02 -0.124991D-01 0.331374D+00 5 0.885737D-02 -0.171833D-01 0.244505D-01 -0.434754D+00 0.573436D+00 6 -0.104916D-01 0.219292D-01 -0.365747D-01 0.799023D-01 -0.115740D+00 7 -0.632763D-02 0.925962D-02 -0.562967D-02 -0.326095D+00 0.425896D+00 8 0.972820D-02 -0.139364D-01 0.731730D-02 0.425428D+00 -0.556253D+00 9 -0.763718D-02 0.983864D-02 -0.106880D-02 -0.674031D-01 0.912892D-01 6 7 8 9 6 0.648333D-01 7 -0.694107D-01 0.332423D+00 8 0.938105D-01 -0.435156D+00 0.570189D+00 9 -0.282586D-01 0.750403D-01 -0.101128D+00 0.293274D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.116060D-01 2 -0.527839D-02 0.331374D+00 3 -0.632763D-02 -0.326095D+00 0.332423D+00 4 -0.185856D-01 0.932595D-02 0.925962D-02 0.311197D-01 5 0.885737D-02 -0.434754D+00 0.425896D+00 -0.171833D-01 0.573436D+00 6 0.972820D-02 0.425428D+00 -0.435156D+00 -0.139364D-01 -0.556253D+00 7 0.181288D-01 -0.124991D-01 -0.562967D-02 -0.317678D-01 0.244505D-01 8 -0.104916D-01 0.799023D-01 -0.694107D-01 0.219292D-01 -0.115740D+00 9 -0.763718D-02 -0.674031D-01 0.750403D-01 0.983864D-02 0.912892D-01 6 7 8 9 6 0.570189D+00 7 0.731730D-02 0.376435D-01 8 0.938105D-01 -0.365747D-01 0.648333D-01 9 -0.101128D+00 -0.106880D-02 -0.282586D-01 0.293274D-01 Leave Link 716 at Sun May 11 20:16:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sun May 11 20:16:58 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:16:59 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:16:59 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.2945778944 hartrees. Leave Link 303 at Sun May 11 20:16:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Sun May 11 20:17:00 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.420383613175 DIIS: error= 5.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.420383613175 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 6.57D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.93D-04 MaxDP=8.30D-03 OVMax= 2.46D-02 Cycle 2 Pass 1 IDiag 1: E= -309.420409527423 Delta-E= -0.000025914248 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.420409527423 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 6.57D-05 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: 0.715D+00 0.285D+00 Coeff-En: 0.374D+00 0.626D+00 Coeff: 0.453D+00 0.547D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=5.56D-03 DE=-2.59D-05 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 1: E= -309.420403305242 Delta-E= 0.000006222181 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.420409527423 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 6.57D-05 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: 0.236D+00 0.442D+00 0.322D+00 Coeff-En: 0.000D+00 0.515D+00 0.485D+00 Coeff: 0.511D-01 0.499D+00 0.449D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=2.82D-03 DE= 6.22D-06 OVMax= 3.98D-03 Cycle 4 Pass 1 IDiag 1: E= -309.420477773805 Delta-E= -0.000074468564 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.420477773805 IErMin= 4 ErrMin= 3.83D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 6.57D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.772D-01 0.261D+00 0.251D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.769D-01 0.260D+00 0.250D+00 0.414D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=6.58D-04 DE=-7.45D-05 OVMax= 1.69D-03 Cycle 5 Pass 1 IDiag 1: E= -309.420481077722 Delta-E= -0.000003303917 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.420481077722 IErMin= 5 ErrMin= 9.15D-05 ErrMax= 9.15D-05 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03 0.209D-01 0.514D-01 0.255D+00 0.672D+00 Coeff: 0.588D-03 0.209D-01 0.514D-01 0.255D+00 0.672D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.24D-04 DE=-3.30D-06 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: E= -309.420481404547 Delta-E= -0.000000326824 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.420481404547 IErMin= 6 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01-0.478D-01-0.176D-01 0.108D+00 0.521D+00 0.456D+00 Coeff: -0.201D-01-0.478D-01-0.176D-01 0.108D+00 0.521D+00 0.456D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=1.52D-04 DE=-3.27D-07 OVMax= 5.29D-04 Cycle 7 Pass 1 IDiag 1: E= -309.420481597581 Delta-E= -0.000000193034 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.420481597581 IErMin= 7 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.843D-02-0.112D-01-0.382D-01-0.139D+00 0.301D-01 Coeff-Com: 0.117D+01 Coeff: 0.133D-02-0.843D-02-0.112D-01-0.382D-01-0.139D+00 0.301D-01 Coeff: 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.18D-04 DE=-1.93D-07 OVMax= 5.83D-04 Cycle 8 Pass 1 IDiag 1: E= -309.420481639770 Delta-E= -0.000000042189 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.420481639770 IErMin= 8 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02 0.713D-02 0.544D-02-0.882D-02-0.491D-01-0.904D-01 Coeff-Com: -0.150D+00 0.128D+01 Coeff: 0.248D-02 0.713D-02 0.544D-02-0.882D-02-0.491D-01-0.904D-01 Coeff: -0.150D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.34D-06 MaxDP=5.79D-05 DE=-4.22D-08 OVMax= 2.67D-04 Cycle 9 Pass 1 IDiag 1: E= -309.420481646927 Delta-E= -0.000000007157 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.420481646927 IErMin= 9 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.611D-03-0.151D-04 0.492D-02 0.268D-01 0.256D-01 Coeff-Com: -0.137D+00-0.211D+00 0.129D+01 Coeff: -0.415D-03 0.611D-03-0.151D-04 0.492D-02 0.268D-01 0.256D-01 Coeff: -0.137D+00-0.211D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.86D-05 DE=-7.16D-09 OVMax= 7.52D-05 Cycle 10 Pass 1 IDiag 1: E= -309.420481647624 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.420481647624 IErMin=10 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03-0.614D-03-0.384D-03-0.474D-03 0.111D-02 0.673D-02 Coeff-Com: 0.286D-01-0.894D-01-0.135D+00 0.119D+01 Coeff: -0.137D-03-0.614D-03-0.384D-03-0.474D-03 0.111D-02 0.673D-02 Coeff: 0.286D-01-0.894D-01-0.135D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=3.43D-06 DE=-6.97D-10 OVMax= 1.44D-05 Cycle 11 Pass 1 IDiag 1: E= -309.420481647656 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.420481647656 IErMin=11 ErrMin= 7.62D-08 ErrMax= 7.62D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04 0.496D-04 0.148D-04-0.305D-03-0.163D-02-0.215D-02 Coeff-Com: 0.122D-02 0.311D-01-0.617D-01-0.179D+00 0.121D+01 Coeff: 0.465D-04 0.496D-04 0.148D-04-0.305D-03-0.163D-02-0.215D-02 Coeff: 0.122D-02 0.311D-01-0.617D-01-0.179D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=5.75D-07 DE=-3.18D-11 OVMax= 2.50D-06 Cycle 12 Pass 1 IDiag 1: E= -309.420481647657 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.420481647657 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 5.83D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-05 0.273D-04 0.112D-04 0.440D-04-0.425D-04-0.493D-04 Coeff-Com: -0.122D-02 0.216D-02 0.926D-02-0.454D-01-0.760D-01 0.111D+01 Coeff: 0.481D-05 0.273D-04 0.112D-04 0.440D-04-0.425D-04-0.493D-04 Coeff: -0.122D-02 0.216D-02 0.926D-02-0.454D-01-0.760D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=8.81D-08 DE=-1.25D-12 OVMax= 3.40D-07 Cycle 13 Pass 1 IDiag 1: E= -309.420481647657 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.24D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -309.420481647657 IErMin=13 ErrMin= 5.24D-09 ErrMax= 5.24D-09 EMaxC= 1.00D-01 BMatC= 4.65D-15 BMatP= 5.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05-0.251D-05 0.135D-05 0.214D-04 0.974D-04 0.124D-03 Coeff-Com: 0.886D-04-0.254D-02 0.470D-02 0.139D-01-0.912D-01 0.480D-01 Coeff-Com: 0.103D+01 Coeff: -0.275D-05-0.251D-05 0.135D-05 0.214D-04 0.974D-04 0.124D-03 Coeff: 0.886D-04-0.254D-02 0.470D-02 0.139D-01-0.912D-01 0.480D-01 Coeff: 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=3.14D-08 DE= 0.00D+00 OVMax= 9.26D-08 SCF Done: E(UB+HF-LYP) = -309.420481648 A.U. after 13 cycles Convg = 0.3093D-08 -V/T = 2.2879 S**2 = 0.7548 KE= 2.402523189386D+02 PE=-9.047824630400D+02 EE= 2.758150845594D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Sun May 11 20:17:02 2008, MaxMem= 1468006400 cpu: 5.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96158776D-01 Leave Link 801 at Sun May 11 20:17:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:17:03 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:17:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:17:05 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637283. 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. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.538163D+02 2 -0.167099D+02 0.727818D+02 3 0.165945D+02 -0.276858D+02 0.690096D+02 Isotropic polarizability for W= 0.000000 65.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:17:07 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24729 -10.33076 -4.32035 -2.83276 -2.82566 Alpha occ. eigenvalues -- -2.82397 -1.16048 -0.57273 -0.47692 -0.46099 Alpha occ. eigenvalues -- -0.43931 -0.30404 -0.30378 -0.29757 -0.29748 Alpha occ. eigenvalues -- -0.28874 -0.17289 Alpha virt. eigenvalues -- -0.07674 -0.07457 -0.00732 0.00687 0.02994 Alpha virt. eigenvalues -- 0.08452 0.09270 0.10937 0.18436 0.29872 Alpha virt. eigenvalues -- 0.32138 0.48548 0.62583 0.65500 0.68775 Alpha virt. eigenvalues -- 0.71309 0.78229 0.78374 0.87764 0.88987 Alpha virt. eigenvalues -- 1.02464 1.65085 2.53556 Beta occ. eigenvalues -- -19.24403 -10.32647 -4.31953 -2.83312 -2.82505 Beta occ. eigenvalues -- -2.82322 -1.15372 -0.56375 -0.46250 -0.45743 Beta occ. eigenvalues -- -0.42195 -0.30162 -0.30061 -0.29529 -0.29523 Beta occ. eigenvalues -- -0.28433 Beta virt. eigenvalues -- -0.10005 -0.06937 -0.04923 0.00471 0.01388 Beta virt. eigenvalues -- 0.03452 0.09261 0.10387 0.12175 0.19219 Beta virt. eigenvalues -- 0.30946 0.32443 0.49632 0.63003 0.65963 Beta virt. eigenvalues -- 0.69074 0.72344 0.79603 0.79748 0.88916 Beta virt. eigenvalues -- 0.90293 1.03781 1.65560 2.54483 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.629125 0.274339 -0.016521 2 C 0.274339 5.219664 0.513007 3 O -0.016521 0.513007 7.609561 Mulliken atomic charges: 1 1 Cu 0.113057 2 C -0.007010 3 O -0.106047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.113057 2 C -0.007010 3 O -0.106047 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.638757 0.000769 -0.004815 2 C 0.000769 0.376255 -0.095111 3 O -0.004815 -0.095111 0.183301 Mulliken atomic spin densities: 1 1 Cu 0.634711 2 C 0.281914 3 O 0.083375 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.034617 2 C 0.894412 3 O -0.859795 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.034617 2 C 0.894412 3 O -0.859795 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2910.1452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9636 Y= 0.9667 Z= -0.0983 Tot= 1.3685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1301 YY= -18.2856 ZZ= -25.5023 XY= -3.1430 XZ= 2.2455 YZ= -1.6874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8241 YY= 4.0204 ZZ= -3.1963 XY= -3.1430 XZ= 2.2455 YZ= -1.6874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.7265 YYY= -250.4002 ZZZ= 213.0434 XYY= 4.9354 XXY= -88.1006 XXZ= 63.1226 XZZ= 13.2566 YZZ= -98.5377 YYZ= 57.6597 XYZ= 7.6375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.0555 YYYY= -2155.4327 ZZZZ= -1301.2204 XXXY= 221.0210 XXXZ= -161.9564 YYYX= 178.5700 YYYZ= 776.8712 ZZZX= -170.4036 ZZZY= 882.6180 XXYY= -382.1851 XXZZ= -218.4768 YYZZ= -613.3499 XXYZ= 256.7044 YYXZ= -26.9844 ZZXY= 66.2466 N-N= 7.929457789435D+01 E-N=-9.047824631054D+02 KE= 2.402523189386D+02 Exact polarizability: 53.816 -16.710 72.782 16.595 -27.686 69.010 Approx polarizability: 70.751 -37.215 108.734 31.956 -54.069 101.313 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07283 0.02599 0.02429 2 C(13) 0.17598 197.83603 70.59281 65.99099 3 O(17) 0.03518 -21.32479 -7.60922 -7.11319 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077276 0.061477 -0.138753 2 Atom -0.032550 -0.073285 0.105835 3 Atom -0.174004 -0.238897 0.412902 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.027858 -0.036922 0.090988 2 Atom -0.065996 -0.162945 0.146285 3 Atom -0.086596 -0.288003 0.177833 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1763 -24.964 -8.908 -8.327 0.0979 -0.3456 0.9333 1 Cu(63) Bbb 0.0481 6.814 2.431 2.273 0.7743 0.6156 0.1468 Bcc 0.1282 18.150 6.476 6.054 -0.6252 0.7082 0.3279 Baa -0.1656 -22.224 -7.930 -7.413 -0.4161 0.6724 -0.6121 2 C(13) Bbb -0.1186 -15.910 -5.677 -5.307 0.7701 0.6185 0.1560 Bcc 0.2842 38.134 13.607 12.720 -0.4835 0.4065 0.7752 Baa -0.3019 21.847 7.796 7.288 0.7727 0.6146 0.1584 3 O(17) Bbb -0.2764 19.998 7.136 6.671 -0.5150 0.7530 -0.4095 Bcc 0.5783 -41.846 -14.932 -13.958 -0.3710 0.2348 0.8985 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:17:08 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.79113672D-01 3.80328898D-01-3.86702039D-02 Polarizability= 5.38163005D+01-1.67099082D+01 7.27817620D+01 1.65945003D+01-2.76858496D+01 6.90095854D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000112154 -0.000141124 0.000235536 2 6 -0.001857564 0.001839575 -0.000462042 3 8 0.001745410 -0.001698451 0.000226506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857564 RMS 0.001207317 Leave Link 716 at Sun May 11 20:17:08 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun May 11 20:17:08 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:17:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:17:09 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.4594184340 hartrees. Leave Link 303 at Sun May 11 20:17:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Sun May 11 20:17:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419341002627 DIIS: error= 5.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419341002627 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 6.57D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=8.46D-03 OVMax= 2.53D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419367282704 Delta-E= -0.000026280078 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419367282704 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 6.57D-05 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 Coeff-Com: 0.717D+00 0.283D+00 Coeff-En: 0.375D+00 0.625D+00 Coeff: 0.455D+00 0.545D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=5.62D-03 DE=-2.63D-05 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 1: E= -309.419362416362 Delta-E= 0.000004866343 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419367282704 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 3.82D-04 BMatP= 6.57D-05 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: 0.242D+00 0.438D+00 0.320D+00 Coeff-En: 0.000D+00 0.512D+00 0.488D+00 Coeff: 0.526D-01 0.496D+00 0.452D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=2.88D-03 DE= 4.87D-06 OVMax= 3.94D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419436600545 Delta-E= -0.000074184184 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419436600545 IErMin= 4 ErrMin= 4.02D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 6.57D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.793D-01 0.259D+00 0.255D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.790D-01 0.258D+00 0.254D+00 0.409D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=6.87D-04 DE=-7.42D-05 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 1: E= -309.419440363501 Delta-E= -0.000003762955 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419440363501 IErMin= 5 ErrMin= 9.09D-05 ErrMax= 9.09D-05 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03 0.179D-01 0.527D-01 0.246D+00 0.683D+00 Coeff: 0.513D-03 0.179D-01 0.527D-01 0.246D+00 0.683D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=2.29D-04 DE=-3.76D-06 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: E= -309.419440702610 Delta-E= -0.000000339109 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419440702610 IErMin= 6 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 4.09D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01-0.527D-01-0.200D-01 0.100D+00 0.537D+00 0.457D+00 Coeff: -0.212D-01-0.527D-01-0.200D-01 0.100D+00 0.537D+00 0.457D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.39D-04 DE=-3.39D-07 OVMax= 5.33D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419440907168 Delta-E= -0.000000204558 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419440907168 IErMin= 7 ErrMin= 8.62D-06 ErrMax= 8.62D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.776D-02-0.109D-01-0.356D-01-0.138D+00 0.211D-01 Coeff-Com: 0.117D+01 Coeff: 0.143D-02-0.776D-02-0.109D-01-0.356D-01-0.138D+00 0.211D-01 Coeff: 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.14D-04 DE=-2.05D-07 OVMax= 5.68D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419440947512 Delta-E= -0.000000040344 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419440947512 IErMin= 8 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02 0.702D-02 0.525D-02-0.839D-02-0.490D-01-0.866D-01 Coeff-Com: -0.122D+00 0.125D+01 Coeff: 0.246D-02 0.702D-02 0.525D-02-0.839D-02-0.490D-01-0.866D-01 Coeff: -0.122D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=5.22D-05 DE=-4.03D-08 OVMax= 2.39D-04 Cycle 9 Pass 1 IDiag 1: E= -309.419440953712 Delta-E= -0.000000006200 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419440953712 IErMin= 9 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-03 0.403D-03-0.145D-03 0.439D-02 0.250D-01 0.268D-01 Coeff-Com: -0.132D+00-0.205D+00 0.128D+01 Coeff: -0.455D-03 0.403D-03-0.145D-03 0.439D-02 0.250D-01 0.268D-01 Coeff: -0.132D+00-0.205D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.63D-05 DE=-6.20D-09 OVMax= 6.56D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419440954314 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419440954314 IErMin=10 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03-0.566D-03-0.325D-03-0.405D-03 0.782D-03 0.512D-02 Coeff-Com: 0.280D-01-0.829D-01-0.152D+00 0.120D+01 Coeff: -0.121D-03-0.566D-03-0.325D-03-0.405D-03 0.782D-03 0.512D-02 Coeff: 0.280D-01-0.829D-01-0.152D+00 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=3.20D-06 DE=-6.02D-10 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: E= -309.419440954343 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419440954343 IErMin=11 ErrMin= 7.07D-08 ErrMax= 7.07D-08 EMaxC= 1.00D-01 BMatC= 9.35D-13 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04 0.589D-04 0.208D-04-0.278D-03-0.156D-02-0.221D-02 Coeff-Com: 0.183D-02 0.299D-01-0.620D-01-0.175D+00 0.121D+01 Coeff: 0.491D-04 0.589D-04 0.208D-04-0.278D-03-0.156D-02-0.221D-02 Coeff: 0.183D-02 0.299D-01-0.620D-01-0.175D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=5.46D-07 DE=-2.89D-11 OVMax= 2.43D-06 Cycle 12 Pass 1 IDiag 1: E= -309.419440954344 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419440954344 IErMin=12 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 5.09D-14 BMatP= 9.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-05 0.267D-04 0.949D-05 0.323D-04-0.479D-04-0.151D-04 Coeff-Com: -0.127D-02 0.241D-02 0.100D-01-0.512D-01-0.677D-01 0.111D+01 Coeff: 0.488D-05 0.267D-04 0.949D-05 0.323D-04-0.479D-04-0.151D-04 Coeff: -0.127D-02 0.241D-02 0.100D-01-0.512D-01-0.677D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=8.99D-08 DE=-1.25D-12 OVMax= 3.41D-07 Cycle 13 Pass 1 IDiag 1: E= -309.419440954344 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419440954344 IErMin=13 ErrMin= 4.65D-09 ErrMax= 4.65D-09 EMaxC= 1.00D-01 BMatC= 3.97D-15 BMatP= 5.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-05-0.312D-05 0.665D-06 0.201D-04 0.962D-04 0.140D-03 Coeff-Com: 0.218D-04-0.252D-02 0.497D-02 0.136D-01-0.944D-01 0.489D-01 Coeff-Com: 0.103D+01 Coeff: -0.303D-05-0.312D-05 0.665D-06 0.201D-04 0.962D-04 0.140D-03 Coeff: 0.218D-04-0.252D-02 0.497D-02 0.136D-01-0.944D-01 0.489D-01 Coeff: 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=2.79D-08 DE=-1.14D-13 OVMax= 9.74D-08 SCF Done: E(UB+HF-LYP) = -309.419440954 A.U. after 13 cycles Convg = 0.3150D-08 -V/T = 2.2880 S**2 = 0.7545 KE= 2.402364983768D+02 PE=-9.048774180085D+02 EE= 2.757620602433D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Sun May 11 20:17:12 2008, MaxMem= 1468006400 cpu: 5.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96219907D-01 Leave Link 801 at Sun May 11 20:17:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:17:13 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:17:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:17:16 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637283. 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. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.570322D+02 2 -0.182055D+02 0.733272D+02 3 0.176852D+02 -0.267222D+02 0.685776D+02 Isotropic polarizability for W= 0.000000 66.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:17:17 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25492 -10.33797 -4.32698 -2.83939 -2.83224 Alpha occ. eigenvalues -- -2.83062 -1.16719 -0.57835 -0.48271 -0.46708 Alpha occ. eigenvalues -- -0.44596 -0.31061 -0.31035 -0.30416 -0.30408 Alpha occ. eigenvalues -- -0.29541 -0.17980 Alpha virt. eigenvalues -- -0.08358 -0.08239 -0.01417 -0.00120 0.02146 Alpha virt. eigenvalues -- 0.07453 0.08508 0.10183 0.17792 0.29248 Alpha virt. eigenvalues -- 0.31508 0.47944 0.62313 0.64963 0.68327 Alpha virt. eigenvalues -- 0.70737 0.77548 0.77699 0.87131 0.88319 Alpha virt. eigenvalues -- 1.01781 1.64562 2.52838 Beta occ. eigenvalues -- -19.25187 -10.33388 -4.32608 -2.83966 -2.83154 Beta occ. eigenvalues -- -2.82979 -1.16084 -0.56983 -0.46920 -0.46371 Beta occ. eigenvalues -- -0.42932 -0.30810 -0.30716 -0.30182 -0.30176 Beta occ. eigenvalues -- -0.29094 Beta virt. eigenvalues -- -0.10739 -0.07629 -0.05807 -0.00160 0.00588 Beta virt. eigenvalues -- 0.02609 0.08261 0.09648 0.11463 0.18587 Beta virt. eigenvalues -- 0.30266 0.31806 0.49005 0.62715 0.65382 Beta virt. eigenvalues -- 0.68627 0.71726 0.78934 0.79082 0.88299 Beta virt. eigenvalues -- 0.89636 1.03124 1.65023 2.53795 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.649769 0.270956 -0.015366 2 C 0.270956 5.214950 0.517260 3 O -0.015366 0.517260 7.589582 Mulliken atomic charges: 1 1 Cu 0.094641 2 C -0.003166 3 O -0.091475 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.094641 2 C -0.003166 3 O -0.091475 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.661447 -0.001716 -0.004056 2 C -0.001716 0.356356 -0.088561 3 O -0.004056 -0.088561 0.170862 Mulliken atomic spin densities: 1 1 Cu 0.655675 2 C 0.266080 3 O 0.078245 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.060528 2 C 0.903419 3 O -0.842891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.060528 2 C 0.903419 3 O -0.842891 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2912.6793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4310 Y= 0.7989 Z= 0.0666 Tot= 0.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2635 YY= -19.5948 ZZ= -26.4681 XY= -0.7418 XZ= 0.3611 YZ= -0.6137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8214 YY= 3.8473 ZZ= -3.0260 XY= -0.7418 XZ= 0.3611 YZ= -0.6137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.3932 YYY= -258.7284 ZZZ= 217.9138 XYY= 16.5597 XXY= -93.4714 XXZ= 67.3261 XZZ= 20.5671 YZZ= -103.7302 YYZ= 63.8871 XYZ= -0.9851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.9704 YYYY= -2206.0567 ZZZZ= -1325.4766 XXXY= 238.0425 XXXZ= -175.1974 YYYX= 238.0667 YYYZ= 812.3612 ZZZX= -200.9314 ZZZY= 907.2024 XXYY= -408.8983 XXZZ= -235.2145 YYZZ= -641.2999 XXYZ= 276.4404 YYXZ= -69.0299 ZZXY= 99.9985 N-N= 7.945941843404D+01 E-N=-9.048774179330D+02 KE= 2.402364983768D+02 Exact polarizability: 57.032 -18.206 73.327 17.685 -26.722 68.578 Approx polarizability: 74.697 -39.175 109.064 33.230 -52.408 99.944 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07241 0.02584 0.02415 2 C(13) 0.17461 196.29567 70.04317 65.47719 3 O(17) 0.03344 -20.27298 -7.23390 -6.76234 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077439 0.060629 -0.138069 2 Atom -0.033368 -0.059658 0.093026 3 Atom -0.171646 -0.215515 0.387161 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.025740 -0.038639 0.092073 2 Atom -0.064316 -0.149101 0.144881 3 Atom -0.087394 -0.262468 0.186964 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1770 -25.061 -8.942 -8.359 0.1061 -0.3492 0.9310 1 Cu(63) Bbb 0.0497 7.043 2.513 2.349 0.7737 0.6171 0.1434 Bcc 0.1273 18.018 6.429 6.010 -0.6246 0.7051 0.3356 Baa -0.1573 -21.106 -7.531 -7.040 -0.4131 0.6596 -0.6279 2 C(13) Bbb -0.1097 -14.719 -5.252 -4.910 0.7779 0.6141 0.1333 Bcc 0.2670 35.825 12.783 11.950 -0.4735 0.4334 0.7668 Baa -0.2856 20.664 7.374 6.893 0.7749 0.6185 0.1305 3 O(17) Bbb -0.2612 18.901 6.744 6.305 -0.5201 0.7412 -0.4243 Bcc 0.5468 -39.565 -14.118 -13.198 -0.3591 0.2609 0.8961 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:17:18 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.69569370D-01 3.14292535D-01 2.62102701D-02 Polarizability= 5.70321921D+01-1.82055074D+01 7.33271520D+01 1.76852395D+01-2.67221890D+01 6.85775737D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000173107 0.000206233 -0.000133341 2 6 0.001837949 -0.001838009 0.000365377 3 8 -0.001664841 0.001631776 -0.000232036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838009 RMS 0.001177018 Leave Link 716 at Sun May 11 20:17:18 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sun May 11 20:17:18 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:17:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:17:19 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.8283287072 hartrees. Leave Link 303 at Sun May 11 20:17:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Sun May 11 20:17:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419204648435 DIIS: error= 8.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419204648435 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 8.01D-04 EMaxC= 1.00D-01 BMatC= 8.52D-05 BMatP= 8.52D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.24D-04 MaxDP=9.39D-03 OVMax= 3.42D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419180588503 Delta-E= 0.000024059933 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.419204648435 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: 0.769D+00 0.231D+00 Coeff-En: 0.555D+00 0.445D+00 Coeff: 0.597D+00 0.403D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=6.05D-03 DE= 2.41D-05 OVMax= 1.21D-02 Cycle 3 Pass 1 IDiag 1: E= -309.419289383634 Delta-E= -0.000108795131 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419289383634 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: 0.302D+00 0.308D+00 0.390D+00 Coeff-En: 0.000D+00 0.275D+00 0.725D+00 Coeff: 0.717D-01 0.283D+00 0.645D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=2.95D-03 DE=-1.09D-04 OVMax= 2.97D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419312239283 Delta-E= -0.000022855650 Rises=F Damp=F DIIS: error= 8.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419312239283 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 8.98D-04 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: 0.801D-01 0.123D+00 0.416D+00 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: 0.200D-01 0.307D-01 0.387D+00 0.562D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.52D-03 DE=-2.29D-05 OVMax= 2.78D-03 Cycle 5 Pass 1 IDiag 1: E= -309.419333805344 Delta-E= -0.000021566061 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419333805344 IErMin= 5 ErrMin= 3.15D-04 ErrMax= 3.15D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 8.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.544D-02-0.455D-01 0.125D+00 0.360D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.713D-01 0.929D+00 Coeff: -0.542D-02-0.453D-01 0.124D+00 0.359D+00 0.567D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.99D-04 DE=-2.16D-05 OVMax= 6.92D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419336064118 Delta-E= -0.000002258773 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419336064118 IErMin= 6 ErrMin= 4.46D-05 ErrMax= 4.46D-05 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01-0.668D-01 0.153D-01 0.216D+00 0.458D+00 0.402D+00 Coeff: -0.240D-01-0.668D-01 0.153D-01 0.216D+00 0.458D+00 0.402D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.34D-04 DE=-2.26D-06 OVMax= 3.81D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419336318326 Delta-E= -0.000000254208 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419336318326 IErMin= 7 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02 0.747D-03-0.247D-01-0.573D-01-0.962D-01 0.259D-01 Coeff-Com: 0.115D+01 Coeff: 0.176D-02 0.747D-03-0.247D-01-0.573D-01-0.962D-01 0.259D-01 Coeff: 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.04D-04 DE=-2.54D-07 OVMax= 4.49D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419336350295 Delta-E= -0.000000031969 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419336350295 IErMin= 8 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02 0.524D-02-0.489D-03-0.196D-01-0.406D-01-0.570D-01 Coeff-Com: 0.260D-01 0.108D+01 Coeff: 0.207D-02 0.524D-02-0.489D-03-0.196D-01-0.406D-01-0.570D-01 Coeff: 0.260D-01 0.108D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=3.31D-05 DE=-3.20D-08 OVMax= 1.44D-04 Cycle 9 Pass 1 IDiag 1: E= -309.419336353980 Delta-E= -0.000000003685 Rises=F Damp=F DIIS: error= 9.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419336353980 IErMin= 9 ErrMin= 9.99D-07 ErrMax= 9.99D-07 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03-0.529D-03 0.261D-02 0.100D-01 0.196D-01 0.148D-01 Coeff-Com: -0.141D+00-0.232D+00 0.133D+01 Coeff: -0.537D-03-0.529D-03 0.261D-02 0.100D-01 0.196D-01 0.148D-01 Coeff: -0.141D+00-0.232D+00 0.133D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.47D-05 DE=-3.68D-09 OVMax= 6.36D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419336354545 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419336354545 IErMin=10 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-04-0.228D-03-0.571D-03-0.102D-02-0.140D-02 0.338D-02 Coeff-Com: 0.326D-01-0.648D-01-0.277D+00 0.131D+01 Coeff: -0.358D-04-0.228D-03-0.571D-03-0.102D-02-0.140D-02 0.338D-02 Coeff: 0.326D-01-0.648D-01-0.277D+00 0.131D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=4.42D-06 DE=-5.64D-10 OVMax= 2.02D-05 Cycle 11 Pass 1 IDiag 1: E= -309.419336354590 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419336354590 IErMin=11 ErrMin= 6.00D-08 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 9.25D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-04 0.876D-04-0.134D-03-0.596D-03-0.128D-02-0.184D-02 Coeff-Com: 0.425D-02 0.323D-01-0.550D-01-0.241D+00 0.126D+01 Coeff: 0.515D-04 0.876D-04-0.134D-03-0.596D-03-0.128D-02-0.184D-02 Coeff: 0.425D-02 0.323D-01-0.550D-01-0.241D+00 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.07D-06 DE=-4.55D-11 OVMax= 4.39D-06 Cycle 12 Pass 1 IDiag 1: E= -309.419336354592 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419336354592 IErMin=12 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 9.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-05 0.786D-05 0.270D-04 0.652D-04 0.776D-04 0.325D-04 Coeff-Com: -0.155D-02 0.822D-03 0.182D-01-0.548D-01-0.781D-01 0.112D+01 Coeff: 0.106D-05 0.786D-05 0.270D-04 0.652D-04 0.776D-04 0.325D-04 Coeff: -0.155D-02 0.822D-03 0.182D-01-0.548D-01-0.781D-01 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.16D-07 DE=-2.16D-12 OVMax= 5.32D-07 Cycle 13 Pass 1 IDiag 1: E= -309.419336354592 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.61D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -309.419336354592 IErMin=13 ErrMin= 3.61D-09 ErrMax= 3.61D-09 EMaxC= 1.00D-01 BMatC= 2.70D-15 BMatP= 3.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-05-0.449D-05 0.981D-05 0.356D-04 0.708D-04 0.105D-03 Coeff-Com: -0.213D-03-0.222D-02 0.463D-02 0.121D-01-0.833D-01 0.974D-01 Coeff-Com: 0.971D+00 Coeff: -0.257D-05-0.449D-05 0.981D-05 0.356D-04 0.708D-04 0.105D-03 Coeff: -0.213D-03-0.222D-02 0.463D-02 0.121D-01-0.833D-01 0.974D-01 Coeff: 0.971D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=2.24D-08 DE= 0.00D+00 OVMax= 8.72D-08 SCF Done: E(UB+HF-LYP) = -309.419336355 A.U. after 13 cycles Convg = 0.2755D-08 -V/T = 2.2880 S**2 = 0.7544 KE= 2.402322099259D+02 PE=-9.052249394096D+02 EE= 2.757450644218D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Leave Link 502 at Sun May 11 20:17:22 2008, MaxMem= 1468006400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96508453D-01 Leave Link 801 at Sun May 11 20:17:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:17:23 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:17:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:17:26 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637283. 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. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.561537D+02 2 -0.177227D+02 0.750825D+02 3 0.166709D+02 -0.270128D+02 0.682927D+02 Isotropic polarizability for W= 0.000000 66.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:17:27 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26696 -10.35000 -4.33863 -2.85103 -2.84388 Alpha occ. eigenvalues -- -2.84227 -1.17898 -0.58987 -0.49427 -0.47870 Alpha occ. eigenvalues -- -0.45757 -0.32222 -0.32198 -0.31580 -0.31573 Alpha occ. eigenvalues -- -0.30707 -0.19170 Alpha virt. eigenvalues -- -0.09519 -0.09417 -0.02625 -0.01333 0.00932 Alpha virt. eigenvalues -- 0.06250 0.07318 0.08938 0.16642 0.28113 Alpha virt. eigenvalues -- 0.30373 0.46807 0.61223 0.63841 0.67206 Alpha virt. eigenvalues -- 0.69585 0.76379 0.76530 0.85976 0.87153 Alpha virt. eigenvalues -- 1.00606 1.63421 2.51672 Beta occ. eigenvalues -- -19.26398 -10.34598 -4.33770 -2.85127 -2.84315 Beta occ. eigenvalues -- -2.84142 -1.17278 -0.58152 -0.48110 -0.47541 Beta occ. eigenvalues -- -0.44114 -0.31971 -0.31879 -0.31345 -0.31339 Beta occ. eigenvalues -- -0.30256 Beta virt. eigenvalues -- -0.11938 -0.08801 -0.07000 -0.01369 -0.00623 Beta virt. eigenvalues -- 0.01397 0.07059 0.08462 0.10231 0.17439 Beta virt. eigenvalues -- 0.29111 0.30668 0.47858 0.61620 0.64245 Beta virt. eigenvalues -- 0.67505 0.70557 0.77766 0.77914 0.87148 Beta virt. eigenvalues -- 0.88472 1.01956 1.63876 2.52638 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.657320 0.269985 -0.015186 2 C 0.269985 5.210517 0.518960 3 O -0.015186 0.518960 7.584644 Mulliken atomic charges: 1 1 Cu 0.087881 2 C 0.000537 3 O -0.088418 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.087881 2 C 0.000537 3 O -0.088418 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.669730 -0.002328 -0.003999 2 C -0.002328 0.348642 -0.085942 3 O -0.003999 -0.085942 0.166166 Mulliken atomic spin densities: 1 1 Cu 0.663403 2 C 0.260371 3 O 0.076225 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.067042 2 C 0.900375 3 O -0.833333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.067042 2 C 0.900375 3 O -0.833333 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2914.3314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6166 Y= 0.5287 Z= 0.1132 Tot= 0.8201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8490 YY= -21.9855 ZZ= -26.7142 XY= -1.3313 XZ= 1.0015 YZ= 0.4572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3339 YY= 2.1974 ZZ= -2.5313 XY= -1.3313 XZ= 1.0015 YZ= 0.4572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.9981 YYY= -275.7105 ZZZ= 219.0687 XYY= 14.8597 XXY= -92.1109 XXZ= 65.8543 XZZ= 18.1125 YZZ= -108.0041 YYZ= 72.6712 XYZ= 1.0543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7424 YYYY= -2319.4760 ZZZZ= -1330.9548 XXXY= 232.8037 XXXZ= -170.1910 YYYX= 234.8743 YYYZ= 873.5255 ZZZX= -190.8080 ZZZY= 925.1724 XXYY= -404.7026 XXZZ= -229.4945 YYZZ= -675.5763 XXYZ= 271.5865 YYXZ= -63.1364 ZZXY= 92.1658 N-N= 7.982832870724D+01 E-N=-9.052249393237D+02 KE= 2.402322099259D+02 Exact polarizability: 56.154 -17.723 75.083 16.671 -27.013 68.293 Approx polarizability: 73.444 -38.424 111.056 31.725 -52.545 99.192 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07168 0.02558 0.02391 2 C(13) 0.17442 196.07717 69.96521 65.40431 3 O(17) 0.03279 -19.87430 -7.09164 -6.62935 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077381 0.059610 -0.136991 2 Atom -0.025296 -0.061195 0.086491 3 Atom -0.156446 -0.215185 0.371631 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.024587 -0.038535 0.092926 2 Atom -0.064293 -0.149916 0.138802 3 Atom -0.086390 -0.269860 0.173908 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1768 -25.035 -8.933 -8.351 0.1066 -0.3541 0.9291 1 Cu(63) Bbb 0.0506 7.167 2.557 2.391 0.7749 0.6152 0.1455 Bcc 0.1262 17.868 6.376 5.960 -0.6231 0.7044 0.3399 Baa -0.1546 -20.742 -7.401 -6.919 -0.4041 0.6613 -0.6320 2 C(13) Bbb -0.1068 -14.331 -5.114 -4.780 0.7708 0.6182 0.1540 Bcc 0.2614 35.074 12.515 11.699 -0.4925 0.4250 0.7595 Baa -0.2797 20.235 7.221 6.750 0.7732 0.6146 0.1563 3 O(17) Bbb -0.2555 18.491 6.598 6.168 -0.5085 0.7482 -0.4262 Bcc 0.5352 -38.727 -13.819 -12.918 -0.3789 0.2501 0.8910 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:17:28 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.42590443D-01 2.07990856D-01 4.45297884D-02 Polarizability= 5.61537399D+01-1.77226830D+01 7.50825322D+01 1.66708594D+01-2.70127751D+01 6.82927318D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000214013 0.000402063 -0.000111507 2 6 0.002295225 -0.003473019 0.000290416 3 8 -0.002081212 0.003070956 -0.000178909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473019 RMS 0.001868701 Leave Link 716 at Sun May 11 20:17:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sun May 11 20:17:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:17:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:17:29 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 78.9256676212 hartrees. Leave Link 303 at Sun May 11 20:17:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Sun May 11 20:17:30 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.420519967366 DIIS: error= 8.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.420519967366 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 8.01D-04 EMaxC= 1.00D-01 BMatC= 8.52D-05 BMatP= 8.52D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.18D-04 MaxDP=9.32D-03 OVMax= 3.38D-02 Cycle 2 Pass 1 IDiag 1: E= -309.420491150132 Delta-E= 0.000028817234 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.420519967366 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: 0.771D+00 0.229D+00 Coeff-En: 0.565D+00 0.435D+00 Coeff: 0.605D+00 0.395D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.32D-04 MaxDP=5.98D-03 DE= 2.88D-05 OVMax= 1.25D-02 Cycle 3 Pass 1 IDiag 1: E= -309.420605531302 Delta-E= -0.000114381170 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.420605531302 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: 0.301D+00 0.301D+00 0.398D+00 Coeff-En: 0.000D+00 0.260D+00 0.740D+00 Coeff: 0.714D-01 0.270D+00 0.659D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=2.85D-03 DE=-1.14D-04 OVMax= 3.17D-03 Cycle 4 Pass 1 IDiag 1: E= -309.420624671455 Delta-E= -0.000019140153 Rises=F Damp=F DIIS: error= 9.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.420624671455 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 9.63D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: 0.807D-01 0.120D+00 0.426D+00 0.373D+00 Coeff-En: 0.000D+00 0.000D+00 0.394D+00 0.606D+00 Coeff: 0.197D-01 0.292D-01 0.402D+00 0.550D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.34D-03 DE=-1.91D-05 OVMax= 2.44D-03 Cycle 5 Pass 1 IDiag 1: E= -309.420646705616 Delta-E= -0.000022034161 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.420646705616 IErMin= 5 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 8.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.141D-02-0.363D-01 0.155D+00 0.359D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.594D-01 0.941D+00 Coeff: 0.141D-02-0.361D-01 0.155D+00 0.358D+00 0.522D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=3.02D-04 DE=-2.20D-05 OVMax= 6.31D-04 Cycle 6 Pass 1 IDiag 1: E= -309.420648855371 Delta-E= -0.000002149755 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.420648855371 IErMin= 6 ErrMin= 4.88D-05 ErrMax= 4.88D-05 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01-0.670D-01 0.206D-01 0.208D+00 0.434D+00 0.428D+00 Coeff: -0.235D-01-0.670D-01 0.206D-01 0.208D+00 0.434D+00 0.428D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.50D-04 DE=-2.15D-06 OVMax= 4.48D-04 Cycle 7 Pass 1 IDiag 1: E= -309.420649157216 Delta-E= -0.000000301845 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.420649157216 IErMin= 7 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 7.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02 0.127D-02-0.254D-01-0.549D-01-0.906D-01-0.130D-01 Coeff-Com: 0.118D+01 Coeff: 0.168D-02 0.127D-02-0.254D-01-0.549D-01-0.906D-01-0.130D-01 Coeff: 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.07D-04 DE=-3.02D-07 OVMax= 4.71D-04 Cycle 8 Pass 1 IDiag 1: E= -309.420649191046 Delta-E= -0.000000033830 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.420649191046 IErMin= 8 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02 0.535D-02-0.478D-03-0.181D-01-0.379D-01-0.568D-01 Coeff-Com: -0.294D-02 0.111D+01 Coeff: 0.208D-02 0.535D-02-0.478D-03-0.181D-01-0.379D-01-0.568D-01 Coeff: -0.294D-02 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=3.95D-05 DE=-3.38D-08 OVMax= 1.70D-04 Cycle 9 Pass 1 IDiag 1: E= -309.420649195510 Delta-E= -0.000000004464 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.420649195510 IErMin= 9 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03-0.656D-03 0.302D-02 0.104D-01 0.200D-01 0.208D-01 Coeff-Com: -0.152D+00-0.274D+00 0.137D+01 Coeff: -0.552D-03-0.656D-03 0.302D-02 0.104D-01 0.200D-01 0.208D-01 Coeff: -0.152D+00-0.274D+00 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.85D-05 DE=-4.46D-09 OVMax= 8.26D-05 Cycle 10 Pass 1 IDiag 1: E= -309.420649196310 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.420649196310 IErMin=10 ErrMin= 4.03D-07 ErrMax= 4.03D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-04-0.258D-03-0.637D-03-0.925D-03-0.958D-03 0.333D-02 Coeff-Com: 0.355D-01-0.834D-01-0.249D+00 0.130D+01 Coeff: -0.637D-04-0.258D-03-0.637D-03-0.925D-03-0.958D-03 0.333D-02 Coeff: 0.355D-01-0.834D-01-0.249D+00 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=5.44D-06 DE=-7.99D-10 OVMax= 2.62D-05 Cycle 11 Pass 1 IDiag 1: E= -309.420649196375 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.420649196375 IErMin=11 ErrMin= 7.62D-08 ErrMax= 7.62D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-04 0.968D-04-0.161D-03-0.601D-03-0.130D-02-0.206D-02 Coeff-Com: 0.373D-02 0.379D-01-0.582D-01-0.245D+00 0.127D+01 Coeff: 0.530D-04 0.968D-04-0.161D-03-0.601D-03-0.130D-02-0.206D-02 Coeff: 0.373D-02 0.379D-01-0.582D-01-0.245D+00 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.17D-06 DE=-6.50D-11 OVMax= 5.17D-06 Cycle 12 Pass 1 IDiag 1: E= -309.420649196377 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.420649196377 IErMin=12 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 4.46D-14 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-06 0.297D-05 0.339D-04 0.808D-04 0.936D-04 0.116D-03 Coeff-Com: -0.147D-02-0.563D-03 0.173D-01-0.357D-01-0.121D+00 0.114D+01 Coeff: 0.136D-06 0.297D-05 0.339D-04 0.808D-04 0.936D-04 0.116D-03 Coeff: -0.147D-02-0.563D-03 0.173D-01-0.357D-01-0.121D+00 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.15D-07 DE=-2.96D-12 OVMax= 4.85D-07 Cycle 13 Pass 1 IDiag 1: E= -309.420649196377 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.45D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -309.420649196377 IErMin=13 ErrMin= 4.45D-09 ErrMax= 4.45D-09 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 4.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05-0.479D-05 0.111D-04 0.331D-04 0.662D-04 0.980D-04 Coeff-Com: -0.129D-03-0.244D-02 0.421D-02 0.127D-01-0.787D-01 0.992D-01 Coeff-Com: 0.965D+00 Coeff: -0.238D-05-0.479D-05 0.111D-04 0.331D-04 0.662D-04 0.980D-04 Coeff: -0.129D-03-0.244D-02 0.421D-02 0.127D-01-0.787D-01 0.992D-01 Coeff: 0.965D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=2.29D-08 DE= 5.68D-14 OVMax= 8.32D-08 SCF Done: E(UB+HF-LYP) = -309.420649196 A.U. after 13 cycles Convg = 0.2705D-08 -V/T = 2.2879 S**2 = 0.7548 KE= 2.402569424766D+02 PE=-9.044356937795D+02 EE= 2.758324344854D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Sun May 11 20:17:32 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96004323D-01 Leave Link 801 at Sun May 11 20:17:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:17:33 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:17:33 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:17:36 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637283. 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. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.546573D+02 2 -0.171783D+02 0.709314D+02 3 0.176331D+02 -0.273023D+02 0.692795D+02 Isotropic polarizability for W= 0.000000 64.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:17:37 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23522 -10.31867 -4.30871 -2.82113 -2.81403 Alpha occ. eigenvalues -- -2.81233 -1.14864 -0.56119 -0.46533 -0.44934 Alpha occ. eigenvalues -- -0.42768 -0.29244 -0.29216 -0.28594 -0.28585 Alpha occ. eigenvalues -- -0.27709 -0.16101 Alpha virt. eigenvalues -- -0.06501 -0.06283 0.00475 0.01903 0.04200 Alpha virt. eigenvalues -- 0.09657 0.10468 0.12175 0.19589 0.31008 Alpha virt. eigenvalues -- 0.33275 0.49686 0.63677 0.66624 0.69897 Alpha virt. eigenvalues -- 0.72464 0.79398 0.79542 0.88918 0.90154 Alpha virt. eigenvalues -- 1.03638 1.66228 2.54723 Beta occ. eigenvalues -- -19.23189 -10.31433 -4.30791 -2.82151 -2.81344 Beta occ. eigenvalues -- -2.81159 -1.14174 -0.55203 -0.45056 -0.44570 Beta occ. eigenvalues -- -0.41010 -0.29001 -0.28899 -0.28368 -0.28362 Beta occ. eigenvalues -- -0.27271 Beta virt. eigenvalues -- -0.08805 -0.05761 -0.03728 0.01679 0.02600 Beta virt. eigenvalues -- 0.04659 0.10465 0.11575 0.13401 0.20369 Beta virt. eigenvalues -- 0.32104 0.33583 0.50779 0.64103 0.67103 Beta virt. eigenvalues -- 0.70197 0.73516 0.80770 0.80914 0.90066 Beta virt. eigenvalues -- 0.91457 1.04948 1.66710 2.55641 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.621202 0.275465 -0.016715 2 C 0.275465 5.224196 0.511244 3 O -0.016715 0.511244 7.614614 Mulliken atomic charges: 1 1 Cu 0.120048 2 C -0.010905 3 O -0.109143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.120048 2 C -0.010905 3 O -0.109143 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.630021 0.001522 -0.004887 2 C 0.001522 0.384208 -0.097819 3 O -0.004887 -0.097819 0.188138 Mulliken atomic spin densities: 1 1 Cu 0.626656 2 C 0.287911 3 O 0.085433 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.027427 2 C 0.895936 3 O -0.868509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.027427 2 C 0.895936 3 O -0.868509 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2908.5125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7844 Y= 1.2305 Z= -0.1482 Tot= 1.4668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5160 YY= -15.9703 ZZ= -25.2357 XY= -2.5739 XZ= 1.6308 YZ= -2.7480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9420 YY= 5.6037 ZZ= -3.6617 XY= -2.5739 XZ= 1.6308 YZ= -2.7480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.0180 YYY= -234.0875 ZZZ= 211.7776 XYY= 6.5895 XXY= -89.3534 XXZ= 64.4879 XZZ= 15.5994 YZZ= -94.2787 YYZ= 49.0903 XYZ= 5.6841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8502 YYYY= -2047.4035 ZZZZ= -1295.1646 XXXY= 225.8462 XXXZ= -166.5870 YYYX= 181.8507 YYYZ= 717.8273 ZZZX= -180.0128 ZZZY= 864.6418 XXYY= -385.9967 XXZZ= -223.7583 YYZZ= -579.8262 XXYZ= 261.1582 YYXZ= -32.6498 ZZXY= 73.6994 N-N= 7.892566762115D+01 E-N=-9.044356938941D+02 KE= 2.402569424766D+02 Exact polarizability: 54.657 -17.178 70.931 17.633 -27.302 69.279 Approx polarizability: 71.974 -37.906 106.483 33.473 -53.719 101.980 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07352 0.02623 0.02452 2 C(13) 0.17603 197.89681 70.61450 66.01127 3 O(17) 0.03585 -21.73269 -7.75476 -7.24924 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077047 0.062780 -0.139826 2 Atom -0.041129 -0.071908 0.113036 3 Atom -0.189706 -0.239453 0.429158 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.029105 -0.037056 0.089863 2 Atom -0.066033 -0.161770 0.152639 3 Atom -0.087722 -0.279922 0.191294 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1763 -24.965 -8.908 -8.327 0.0978 -0.3397 0.9355 1 Cu(63) Bbb 0.0470 6.660 2.377 2.222 0.7744 0.6164 0.1429 Bcc 0.1293 18.305 6.532 6.106 -0.6251 0.7104 0.3233 Baa -0.1684 -22.600 -8.064 -7.538 -0.4245 0.6710 -0.6079 2 C(13) Bbb -0.1216 -16.324 -5.825 -5.445 0.7770 0.6146 0.1359 Bcc 0.2901 38.923 13.889 12.983 -0.4648 0.4147 0.7823 Baa -0.3080 22.288 7.953 7.434 0.7750 0.6176 0.1340 3 O(17) Bbb -0.2822 20.417 7.285 6.810 -0.5250 0.7472 -0.4075 Bcc 0.5902 -42.705 -15.238 -14.245 -0.3518 0.2455 0.9033 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:17:38 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.08617800D-01 4.84115722D-01-5.82930821D-02 Polarizability= 5.46572727D+01-1.71783015D+01 7.09314233D+01 1.76331218D+01-2.73022990D+01 6.92794693D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000201413 -0.000276999 0.000233799 2 6 -0.002380299 0.003485925 -0.000424476 3 8 0.002178886 -0.003208926 0.000190678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485925 RMS 0.001922115 Leave Link 716 at Sun May 11 20:17:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sun May 11 20:17:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:17:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:17:40 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.0559097275 hartrees. Leave Link 303 at Sun May 11 20:17:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Sun May 11 20:17:40 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419875056167 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419875056167 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.86D-04 MaxDP=1.02D-02 OVMax= 3.41D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419920337384 Delta-E= -0.000045281217 Rises=F Damp=T DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419920337384 IErMin= 2 ErrMin= 5.34D-04 ErrMax= 5.34D-04 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 Coeff-Com: 0.482D+00 0.518D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.479D+00 0.521D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=3.17D-03 DE=-4.53D-05 OVMax= 8.65D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419987091809 Delta-E= -0.000066754424 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419987091809 IErMin= 3 ErrMin= 4.01D-04 ErrMax= 4.01D-04 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 6.41D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.265D+00 0.176D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00 0.175D+00 0.561D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.55D-05 MaxDP=1.17D-03 DE=-6.68D-05 OVMax= 2.19D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419994355330 Delta-E= -0.000007263521 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419994355330 IErMin= 4 ErrMin= 2.64D-04 ErrMax= 2.64D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.140D+00-0.148D+00 0.334D+00 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.263D-01 0.974D+00 Coeff: 0.140D+00-0.147D+00 0.333D+00 0.674D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=7.56D-04 DE=-7.26D-06 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: E= -309.419996885506 Delta-E= -0.000002530176 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419996885506 IErMin= 5 ErrMin= 8.65D-05 ErrMax= 8.65D-05 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-01-0.110D+00 0.834D-01 0.378D+00 0.581D+00 Coeff: 0.671D-01-0.110D+00 0.834D-01 0.378D+00 0.581D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=2.22D-04 DE=-2.53D-06 OVMax= 3.18D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419997297058 Delta-E= -0.000000411552 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419997297058 IErMin= 6 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 8.59D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-02-0.567D-01-0.853D-01 0.874D-01 0.525D+00 0.519D+00 Coeff: 0.993D-02-0.567D-01-0.853D-01 0.874D-01 0.525D+00 0.519D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.34D-04 DE=-4.12D-07 OVMax= 2.81D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419997537763 Delta-E= -0.000000240706 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419997537763 IErMin= 7 ErrMin= 8.44D-06 ErrMax= 8.44D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 8.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.607D-02-0.516D-03-0.439D-01-0.131D+00-0.785D-01 Coeff-Com: 0.125D+01 Coeff: -0.100D-02 0.607D-02-0.516D-03-0.439D-01-0.131D+00-0.785D-01 Coeff: 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=8.14D-06 MaxDP=7.26D-05 DE=-2.41D-07 OVMax= 2.35D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419997558489 Delta-E= -0.000000020726 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419997558489 IErMin= 8 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.543D-03 0.674D-02-0.259D-02-0.280D-01-0.259D-01 Coeff-Com: -0.504D-01 0.110D+01 Coeff: 0.122D-02-0.543D-03 0.674D-02-0.259D-02-0.280D-01-0.259D-01 Coeff: -0.504D-01 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.09D-05 DE=-2.07D-08 OVMax= 4.21D-05 Cycle 9 Pass 1 IDiag 1: E= -309.419997559434 Delta-E= -0.000000000944 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419997559434 IErMin= 9 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-03 0.362D-03-0.783D-03 0.149D-02 0.808D-02 0.767D-02 Coeff-Com: -0.389D-01-0.136D+00 0.116D+01 Coeff: -0.332D-03 0.362D-03-0.783D-03 0.149D-02 0.808D-02 0.767D-02 Coeff: -0.389D-01-0.136D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=4.62D-06 DE=-9.44D-10 OVMax= 1.71D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419997559497 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419997559497 IErMin=10 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-04-0.855D-04-0.353D-03-0.187D-03 0.162D-02 0.669D-03 Coeff-Com: 0.117D-01-0.967D-01-0.146D+00 0.123D+01 Coeff: -0.233D-04-0.855D-04-0.353D-03-0.187D-03 0.162D-02 0.669D-03 Coeff: 0.117D-01-0.967D-01-0.146D+00 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.50D-06 DE=-6.38D-11 OVMax= 9.83D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419997559512 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419997559512 IErMin=11 ErrMin= 5.94D-08 ErrMax= 5.94D-08 EMaxC= 1.00D-01 BMatC= 6.00D-13 BMatP= 6.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-04-0.212D-04 0.153D-03-0.175D-03-0.171D-02-0.124D-02 Coeff-Com: 0.448D-02 0.413D-01-0.171D+00-0.221D+00 0.135D+01 Coeff: 0.471D-04-0.212D-04 0.153D-03-0.175D-03-0.171D-02-0.124D-02 Coeff: 0.448D-02 0.413D-01-0.171D+00-0.221D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.24D-06 DE=-1.40D-11 OVMax= 5.08D-06 Cycle 12 Pass 1 IDiag 1: E= -309.419997559514 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419997559514 IErMin=12 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 6.53D-14 BMatP= 6.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-05 0.210D-04-0.223D-05 0.470D-04-0.756D-04 0.165D-04 Coeff-Com: -0.998D-03 0.613D-02 0.212D-01-0.102D+00-0.646D-01 0.114D+01 Coeff: -0.608D-05 0.210D-04-0.223D-05 0.470D-04-0.756D-04 0.165D-04 Coeff: -0.998D-03 0.613D-02 0.212D-01-0.102D+00-0.646D-01 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.31D-07 DE=-2.05D-12 OVMax= 1.06D-06 Cycle 13 Pass 1 IDiag 1: E= -309.419997559514 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419997559514 IErMin=13 ErrMin= 4.65D-09 ErrMax= 4.65D-09 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 6.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-06-0.254D-05-0.779D-05 0.117D-04 0.111D-03 0.390D-04 Coeff-Com: -0.229D-03-0.282D-02 0.110D-01 0.135D-01-0.785D-01-0.464D-02 Coeff-Com: 0.106D+01 Coeff: -0.910D-06-0.254D-05-0.779D-05 0.117D-04 0.111D-03 0.390D-04 Coeff: -0.229D-03-0.282D-02 0.110D-01 0.135D-01-0.785D-01-0.464D-02 Coeff: 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=3.17D-08 DE=-3.98D-13 OVMax= 1.49D-07 SCF Done: E(UB+HF-LYP) = -309.419997560 A.U. after 13 cycles Convg = 0.3966D-08 -V/T = 2.2879 S**2 = 0.7548 KE= 2.402549498284D+02 PE=-9.045646113052D+02 EE= 2.758337541897D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Sun May 11 20:17:42 2008, MaxMem= 1468006400 cpu: 5.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.95561861D-01 Leave Link 801 at Sun May 11 20:17:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:17:43 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:17:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:17:45 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637283. 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. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.548406D+02 2 -0.179415D+02 0.731719D+02 3 0.173638D+02 -0.276906D+02 0.681411D+02 Isotropic polarizability for W= 0.000000 65.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:17:47 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23903 -10.32203 -4.31286 -2.82528 -2.81814 Alpha occ. eigenvalues -- -2.81648 -1.15227 -0.56460 -0.46880 -0.45289 Alpha occ. eigenvalues -- -0.43188 -0.29663 -0.29627 -0.29007 -0.28997 Alpha occ. eigenvalues -- -0.28122 -0.16461 Alpha virt. eigenvalues -- -0.06905 -0.06802 0.00185 0.01506 0.03735 Alpha virt. eigenvalues -- 0.09034 0.10049 0.11909 0.19153 0.30545 Alpha virt. eigenvalues -- 0.32805 0.49250 0.63440 0.66214 0.69572 Alpha virt. eigenvalues -- 0.72115 0.78980 0.79126 0.88502 0.89740 Alpha virt. eigenvalues -- 1.03238 1.65891 2.54260 Beta occ. eigenvalues -- -19.23566 -10.31769 -4.31204 -2.82564 -2.81755 Beta occ. eigenvalues -- -2.81573 -1.14528 -0.55536 -0.45382 -0.44921 Beta occ. eigenvalues -- -0.41434 -0.29410 -0.29308 -0.28779 -0.28774 Beta occ. eigenvalues -- -0.27688 Beta virt. eigenvalues -- -0.09177 -0.06171 -0.04279 0.01449 0.02197 Beta virt. eigenvalues -- 0.04193 0.09831 0.11156 0.13139 0.19937 Beta virt. eigenvalues -- 0.31651 0.33116 0.50350 0.63863 0.66696 Beta virt. eigenvalues -- 0.69874 0.73175 0.80359 0.80503 0.89657 Beta virt. eigenvalues -- 0.91047 1.04551 1.66379 2.55180 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.617169 0.275470 -0.016103 2 C 0.275470 5.234078 0.509948 3 O -0.016103 0.509948 7.610123 Mulliken atomic charges: 1 1 Cu 0.123464 2 C -0.019496 3 O -0.103968 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.123464 2 C -0.019496 3 O -0.103968 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.625494 0.001262 -0.004293 2 C 0.001262 0.389234 -0.099844 3 O -0.004293 -0.099844 0.191021 Mulliken atomic spin densities: 1 1 Cu 0.622463 2 C 0.290652 3 O 0.086885 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.032004 2 C 0.913020 3 O -0.881016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.032004 2 C 0.913020 3 O -0.881016 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2908.9176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7842 Y= 1.0165 Z= -0.3461 Tot= 1.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4871 YY= -17.8469 ZZ= -23.9329 XY= -2.3648 XZ= 1.8581 YZ= -2.8891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7315 YY= 3.9088 ZZ= -2.1773 XY= -2.3648 XZ= 1.8581 YZ= -2.8891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.9320 YYY= -247.3639 ZZZ= 204.4952 XYY= 8.5458 XXY= -89.7188 XXZ= 63.9418 XZZ= 14.0659 YZZ= -91.2008 YYZ= 51.5519 XYZ= 5.9194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.5255 YYYY= -2135.9113 ZZZZ= -1255.7333 XXXY= 226.5701 XXXZ= -165.3108 YYYX= 196.3185 YYYZ= 744.5647 ZZZX= -171.3706 ZZZY= 842.9770 XXYY= -389.9319 XXZZ= -220.2859 YYZZ= -577.1007 XXYZ= 260.4722 YYXZ= -35.0865 ZZXY= 69.8782 N-N= 7.905590972752D+01 E-N=-9.045646111880D+02 KE= 2.402549498284D+02 Exact polarizability: 54.841 -17.941 73.172 17.364 -27.691 68.141 Approx polarizability: 72.359 -39.215 109.863 33.324 -54.602 100.688 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07549 0.02694 0.02518 2 C(13) 0.17486 196.57940 70.14442 65.57183 3 O(17) 0.03625 -21.97199 -7.84015 -7.32907 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077449 0.064118 -0.141568 2 Atom -0.038293 -0.075231 0.113524 3 Atom -0.185164 -0.244651 0.429815 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.031687 -0.036318 0.089685 2 Atom -0.065988 -0.164575 0.150187 3 Atom -0.088449 -0.290382 0.187572 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1773 -25.101 -8.957 -8.373 0.0918 -0.3362 0.9373 1 Cu(63) Bbb 0.0454 6.431 2.295 2.145 0.7742 0.6161 0.1451 Bcc 0.1319 18.670 6.662 6.228 -0.6263 0.7123 0.3168 Baa -0.1687 -22.637 -8.078 -7.551 -0.4228 0.6743 -0.6054 2 C(13) Bbb -0.1222 -16.397 -5.851 -5.469 0.7733 0.6168 0.1469 Bcc 0.2909 39.034 13.928 13.020 -0.4725 0.4060 0.7822 Baa -0.3109 22.495 8.027 7.504 0.7738 0.6161 0.1473 3 O(17) Bbb -0.2853 20.647 7.367 6.887 -0.5199 0.7505 -0.4080 Bcc 0.5962 -43.142 -15.394 -14.391 -0.3619 0.2391 0.9010 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:17:48 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.08511904D-01 3.99920583D-01-1.36183195D-01 Polarizability= 5.48405797D+01-1.79414750D+01 7.31719108D+01 1.73638291D+01-2.76905682D+01 6.81411032D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000333386 -0.000338482 -0.000189443 2 6 -0.002611341 0.003084751 0.000206394 3 8 0.002277955 -0.002746269 -0.000016951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084751 RMS 0.001806481 Leave Link 716 at Sun May 11 20:17:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Sun May 11 20:17:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 20:17:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 20:17:49 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.6980866009 hartrees. Leave Link 303 at Sun May 11 20:17:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Sun May 11 20:17:50 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419849559635 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419849559635 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.69D-04 MaxDP=9.38D-03 OVMax= 3.36D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419897502752 Delta-E= -0.000047943117 Rises=F Damp=T DIIS: error= 4.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419897502752 IErMin= 2 ErrMin= 4.97D-04 ErrMax= 4.97D-04 EMaxC= 1.00D-01 BMatC= 5.80D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: 0.454D+00 0.546D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.452D+00 0.548D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=3.38D-03 DE=-4.79D-05 OVMax= 8.11D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419962868250 Delta-E= -0.000065365498 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419962868250 IErMin= 3 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 5.80D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.246D+00 0.202D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.245D+00 0.201D+00 0.554D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=1.03D-03 DE=-6.54D-05 OVMax= 1.93D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419969596152 Delta-E= -0.000006727902 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419969596152 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.137D+00-0.146D+00 0.336D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.587D-01 0.941D+00 Coeff: 0.137D+00-0.145D+00 0.335D+00 0.673D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=7.17D-04 DE=-6.73D-06 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: E= -309.419972123616 Delta-E= -0.000002527465 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419972123616 IErMin= 5 ErrMin= 9.48D-05 ErrMax= 9.48D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-01-0.113D+00 0.103D+00 0.397D+00 0.542D+00 Coeff: 0.707D-01-0.113D+00 0.103D+00 0.397D+00 0.542D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.28D-04 DE=-2.53D-06 OVMax= 3.14D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419972542991 Delta-E= -0.000000419374 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419972542991 IErMin= 6 ErrMin= 5.85D-05 ErrMax= 5.85D-05 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-02-0.555D-01-0.846D-01 0.803D-01 0.492D+00 0.559D+00 Coeff: 0.941D-02-0.555D-01-0.846D-01 0.803D-01 0.492D+00 0.559D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.28D-04 DE=-4.19D-07 OVMax= 3.16D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419972782444 Delta-E= -0.000000239453 Rises=F Damp=F DIIS: error= 8.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419972782444 IErMin= 7 ErrMin= 8.75D-06 ErrMax= 8.75D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.795D-02-0.165D-02-0.451D-01-0.118D+00-0.893D-01 Coeff-Com: 0.125D+01 Coeff: -0.186D-02 0.795D-02-0.165D-02-0.451D-01-0.118D+00-0.893D-01 Coeff: 0.125D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=6.97D-05 DE=-2.39D-07 OVMax= 2.30D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419972801991 Delta-E= -0.000000019547 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419972801991 IErMin= 8 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.419D-03 0.724D-02-0.271D-02-0.274D-01-0.301D-01 Coeff-Com: -0.573D-01 0.111D+01 Coeff: 0.123D-02-0.419D-03 0.724D-02-0.271D-02-0.274D-01-0.301D-01 Coeff: -0.573D-01 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.05D-05 DE=-1.95D-08 OVMax= 3.56D-05 Cycle 9 Pass 1 IDiag 1: E= -309.419972802924 Delta-E= -0.000000000933 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419972802924 IErMin= 9 ErrMin= 3.81D-07 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03 0.375D-03-0.762D-03 0.168D-02 0.745D-02 0.853D-02 Coeff-Com: -0.432D-01-0.109D+00 0.114D+01 Coeff: -0.341D-03 0.375D-03-0.762D-03 0.168D-02 0.745D-02 0.853D-02 Coeff: -0.432D-01-0.109D+00 0.114D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=3.90D-06 DE=-9.33D-10 OVMax= 1.25D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419972802975 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419972802975 IErMin=10 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-05-0.123D-03-0.278D-03-0.198D-03 0.145D-02 0.678D-03 Coeff-Com: 0.104D-01-0.839D-01-0.118D+00 0.119D+01 Coeff: 0.158D-05-0.123D-03-0.278D-03-0.198D-03 0.145D-02 0.678D-03 Coeff: 0.104D-01-0.839D-01-0.118D+00 0.119D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.94D-06 DE=-5.09D-11 OVMax= 6.43D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419972802983 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419972802983 IErMin=11 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D-01 BMatC= 4.59D-13 BMatP= 6.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-04-0.103D-04 0.133D-03-0.162D-03-0.139D-02-0.119D-02 Coeff-Com: 0.405D-02 0.333D-01-0.143D+00-0.233D+00 0.134D+01 Coeff: 0.385D-04-0.103D-04 0.133D-03-0.162D-03-0.139D-02-0.119D-02 Coeff: 0.405D-02 0.333D-01-0.143D+00-0.233D+00 0.134D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=9.50D-07 DE=-8.70D-12 OVMax= 3.24D-06 Cycle 12 Pass 1 IDiag 1: E= -309.419972802985 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419972802985 IErMin=12 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 4.55D-14 BMatP= 4.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-05 0.210D-04-0.345D-05 0.467D-04-0.691D-04 0.543D-05 Coeff-Com: -0.947D-03 0.556D-02 0.188D-01-0.106D+00-0.603D-01 0.114D+01 Coeff: -0.631D-05 0.210D-04-0.345D-05 0.467D-04-0.691D-04 0.543D-05 Coeff: -0.947D-03 0.556D-02 0.188D-01-0.106D+00-0.603D-01 0.114D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.96D-07 DE=-1.53D-12 OVMax= 7.50D-07 Cycle 13 Pass 1 IDiag 1: E= -309.419972802985 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.08D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -309.419972802985 IErMin=13 ErrMin= 5.08D-09 ErrMax= 5.08D-09 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 4.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-06-0.248D-05-0.810D-05 0.136D-04 0.100D-03 0.469D-04 Coeff-Com: -0.241D-03-0.244D-02 0.108D-01 0.131D-01-0.868D-01 0.205D-01 Coeff-Com: 0.105D+01 Coeff: -0.853D-06-0.248D-05-0.810D-05 0.136D-04 0.100D-03 0.469D-04 Coeff: -0.241D-03-0.244D-02 0.108D-01 0.131D-01-0.868D-01 0.205D-01 Coeff: 0.105D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=3.21D-08 DE= 0.00D+00 OVMax= 1.07D-07 SCF Done: E(UB+HF-LYP) = -309.419972803 A.U. after 13 cycles Convg = 0.3083D-08 -V/T = 2.2880 S**2 = 0.7545 KE= 2.402342149131D+02 PE=-9.050974269255D+02 EE= 2.757451526086D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Leave Link 502 at Sun May 11 20:17:52 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.97177167D-01 Leave Link 801 at Sun May 11 20:17:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun May 11 20:17:54 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 11 20:17:54 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun May 11 20:17:56 2008, MaxMem= 1468006400 cpu: 5.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1637283. 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. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.559340D+02 2 -0.169798D+02 0.728856D+02 3 0.169323D+02 -0.267020D+02 0.693810D+02 Isotropic polarizability for W= 0.000000 66.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun May 11 20:17:58 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26303 -10.34656 -4.33447 -2.84687 -2.83976 Alpha occ. eigenvalues -- -2.83811 -1.17526 -0.58638 -0.49073 -0.47506 Alpha occ. eigenvalues -- -0.45330 -0.31803 -0.31786 -0.31167 -0.31160 Alpha occ. eigenvalues -- -0.30292 -0.18808 Alpha virt. eigenvalues -- -0.09091 -0.08918 -0.02328 -0.00930 0.01382 Alpha virt. eigenvalues -- 0.06891 0.07751 0.09181 0.17079 0.28584 Alpha virt. eigenvalues -- 0.30848 0.47250 0.61463 0.64261 0.67536 Alpha virt. eigenvalues -- 0.69941 0.76795 0.76945 0.86393 0.87568 Alpha virt. eigenvalues -- 1.01008 1.63764 2.52137 Beta occ. eigenvalues -- -19.26008 -10.34253 -4.33356 -2.84713 -2.83904 Beta occ. eigenvalues -- -2.83727 -1.16913 -0.57809 -0.47773 -0.47180 Beta occ. eigenvalues -- -0.43682 -0.31562 -0.31468 -0.30932 -0.30927 Beta occ. eigenvalues -- -0.29838 Beta virt. eigenvalues -- -0.11564 -0.08384 -0.06452 -0.01126 -0.00218 Beta virt. eigenvalues -- 0.01849 0.07706 0.08886 0.10478 0.17870 Beta virt. eigenvalues -- 0.29574 0.31140 0.48295 0.61862 0.64664 Beta virt. eigenvalues -- 0.67832 0.70907 0.78176 0.78325 0.87558 Beta virt. eigenvalues -- 0.88883 1.02354 1.64214 2.53102 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.660616 0.270206 -0.015765 2 C 0.270206 5.201030 0.520072 3 O -0.015765 0.520072 7.589327 Mulliken atomic charges: 1 1 Cu 0.084943 2 C 0.008691 3 O -0.093634 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.084943 2 C 0.008691 3 O -0.093634 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.673316 -0.001864 -0.004569 2 C -0.001864 0.344166 -0.084275 3 O -0.004569 -0.084275 0.163936 Mulliken atomic spin densities: 1 1 Cu 0.666882 2 C 0.258027 3 O 0.075091 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.062162 2 C 0.883784 3 O -0.821621 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.062162 2 C 0.883784 3 O -0.821621 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2913.8589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6192 Y= 0.7550 Z= 0.3148 Tot= 1.0260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8711 YY= -19.9814 ZZ= -28.0606 XY= -1.5643 XZ= 0.7753 YZ= 0.5776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0999 YY= 3.9896 ZZ= -4.0895 XY= -1.5643 XZ= 0.7753 YZ= 0.5776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.0630 YYY= -261.4007 ZZZ= 226.6845 XYY= 12.7126 XXY= -91.6808 XXZ= 66.3990 XZZ= 19.6822 YZZ= -111.1402 YYZ= 69.8994 XYZ= 0.8660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9955 YYYY= -2223.1942 ZZZZ= -1372.6592 XXXY= 231.9019 XXXZ= -171.4568 YYYX= 218.9982 YYYZ= 843.9995 ZZZX= -199.7965 ZZZY= 947.7629 XXYY= -400.2598 XXZZ= -233.0717 YYZZ= -677.8005 XXYZ= 272.1549 YYXZ= -60.2310 ZZXY= 95.9883 N-N= 7.969808660087D+01 E-N=-9.050974270321D+02 KE= 2.402342149131D+02 Exact polarizability: 55.934 -16.980 72.886 16.932 -26.702 69.381 Approx polarizability: 73.030 -37.175 107.842 31.857 -51.775 100.361 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.06988 0.02494 0.02331 2 C(13) 0.17531 197.07945 70.32285 65.73863 3 O(17) 0.03247 -19.68044 -7.02247 -6.56469 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077016 0.058189 -0.135205 2 Atom -0.028132 -0.058177 0.086309 3 Atom -0.161409 -0.210851 0.372259 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.022260 -0.039041 0.092917 2 Atom -0.064294 -0.147512 0.140901 3 Atom -0.085633 -0.260581 0.177380 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1757 -24.883 -8.879 -8.300 0.1117 -0.3576 0.9272 1 Cu(63) Bbb 0.0520 7.363 2.627 2.456 0.7741 0.6163 0.1445 Bcc 0.1237 17.520 6.251 5.844 -0.6231 0.7016 0.3457 Baa -0.1543 -20.708 -7.389 -6.907 -0.4062 0.6578 -0.6342 2 C(13) Bbb -0.1064 -14.279 -5.095 -4.763 0.7747 0.6160 0.1427 Bcc 0.2607 34.988 12.484 11.671 -0.4845 0.4334 0.7599 Baa -0.2775 20.077 7.164 6.697 0.7742 0.6168 0.1421 3 O(17) Bbb -0.2531 18.311 6.534 6.108 -0.5148 0.7442 -0.4256 Bcc 0.5305 -38.389 -13.698 -12.805 -0.3683 0.2564 0.8937 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 20:17:59 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.43621192D-01 2.97048939D-01 1.23864885D-01 Polarizability= 5.59340250D+01-1.69798474D+01 7.28856269D+01 1.69323134D+01-2.67019613D+01 6.93810033D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000325608 0.000371278 0.000237493 2 6 0.002467418 -0.002968719 -0.000254755 3 8 -0.002141810 0.002597441 0.000017263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968719 RMS 0.001719204 Leave Link 716 at Sun May 11 20:17:59 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 2 EMax= 6.55D-04 Max difference between off-diagonal Polarizability IMax= 2 JMax= 3 EMax= 1.29D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.27D-01 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 8.57D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.850888D+03 K= 2 block: 1 2 1 0.395795D+03 2 -0.144126D+03 0.109834D+04 K= 3 block: 1 2 3 1 -0.288836D+03 2 -0.254671D+03 0.763190D+02 3 0.114218D+03 -0.261409D+03 -0.328063D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 4 EMax= 5.19D-02 Leave Link 106 at Sun May 11 20:17:59 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.75862870D-01 3.48018400D-01-6.74609180D-03 Polarizability= 5.54107354D+01-1.74477036D+01 7.30639497D+01 1.71243219D+01-2.71856364D+01 6.86791840D+01 HyperPolar =-8.50888276D+02 3.95795062D+02-1.44126092D+02 1.09833612D+03-2.88835820D+02-2.54671003D+02 7.63189549D+01 1.14217867D+02-2.61409240D+02 -3.28063420D+02 Full mass-weighted force constant matrix: Low frequencies --- -24.0736 -10.6865 -0.0009 -0.0006 0.0005 22.3625 Low frequencies --- 238.0272 375.3609 1873.8235 Diagonal vibrational polarizability: 2.4119890 7.1630979 12.9507353 Diagonal vibrational hyperpolarizability: 98.4044333 -231.6987287 -96.1407162 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 238.0168 375.3588 1873.8234 Red. masses -- 15.9483 14.6271 13.4247 Frc consts -- 0.5323 1.2142 27.7722 IR Inten -- 21.5518 6.8244 1433.2135 Raman Activ -- 93.4704 17.2766 443.2882 Depolar (P) -- 0.2671 0.6373 0.7260 Depolar (U) -- 0.4216 0.7785 0.8413 Atom AN X Y Z X Y Z X Y Z 1 29 0.11 -0.15 0.07 0.06 -0.12 0.16 0.00 0.00 0.00 2 6 -0.36 0.35 0.46 -0.03 0.24 -0.88 0.48 -0.63 0.12 3 8 -0.15 0.33 -0.61 -0.23 0.27 0.04 -0.36 0.47 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 29 and mass 62.92960 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 90.92451 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 8.03550 464.21416 472.24966 X -0.44386 -0.45154 0.77401 Y 0.69129 0.37706 0.61639 Z -0.57018 0.80866 0.14479 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 10.77890 0.18658 0.18341 Rotational constants (GHZ): 224.59607 3.88773 3.82158 Zero-point vibrational energy 14876.8 (Joules/Mol) 3.55563 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 342.45 540.06 2696.01 (Kelvin) Zero-point correction= 0.005666 (Hartree/Particle) Thermal correction to Energy= 0.009337 Thermal correction to Enthalpy= 0.010282 Thermal correction to Gibbs Free Energy= -0.020974 Sum of electronic and zero-point Energies= -309.414196 Sum of electronic and thermal Energies= -309.410525 Sum of electronic and thermal Enthalpies= -309.409581 Sum of electronic and thermal Free Energies= -309.440836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.859 9.286 65.782 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.434 Rotational 0.889 2.981 22.093 Vibrational 4.082 3.324 2.878 Vibration 1 0.656 1.782 1.818 Vibration 2 0.746 1.523 1.058 Q Log10(Q) Ln(Q) Total Bot 0.443808D+10 9.647195 22.213487 Total V=0 0.179261D+13 12.253486 28.214695 Vib (Bot) 0.433401D-02 -2.363110 -5.441261 Vib (Bot) 1 0.824553D+00 -0.083782 -0.192914 Vib (Bot) 2 0.483244D+00 -0.315833 -0.727233 Vib (V=0) 0.175058D+01 0.243182 0.559947 Vib (V=0) 1 0.146431D+01 0.165632 0.381382 Vib (V=0) 2 0.119536D+01 0.077499 0.178447 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.340782D+08 7.532477 17.344168 Rotational 0.150244D+05 4.176798 9.617432 CuCO1freq IR Spectrum 1 8 3 2 7 7 3 4 5 8 X X X X X X X X X X X X X X X X X X X X X X CuCO1freq Raman Spectrum 1 8 3 2 7 7 3 4 5 8 X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001184 0.000023932 0.000049457 2 6 -0.000052801 0.000033382 -0.000035270 3 8 0.000053985 -0.000057314 -0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057314 RMS 0.000040231 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.000001( 1) 0.000024( 4) 0.000049( 7) 2 C -0.000053( 2) 0.000033( 5) -0.000035( 8) 3 O 0.000054( 3) -0.000057( 6) -0.000014( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000057314 RMS 0.000040231 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.116060D-01 2 -0.185856D-01 0.311197D-01 3 0.181288D-01 -0.317678D-01 0.376435D-01 4 -0.527839D-02 0.932595D-02 -0.124991D-01 0.331374D+00 5 0.885737D-02 -0.171833D-01 0.244505D-01 -0.434754D+00 0.573436D+00 6 -0.104916D-01 0.219292D-01 -0.365747D-01 0.799023D-01 -0.115740D+00 7 -0.632763D-02 0.925962D-02 -0.562967D-02 -0.326095D+00 0.425896D+00 8 0.972820D-02 -0.139364D-01 0.731730D-02 0.425428D+00 -0.556253D+00 9 -0.763718D-02 0.983864D-02 -0.106880D-02 -0.674031D-01 0.912892D-01 6 7 8 9 6 0.648333D-01 7 -0.694107D-01 0.332423D+00 8 0.938105D-01 -0.435156D+00 0.570189D+00 9 -0.282586D-01 0.750403D-01 -0.101128D+00 0.293274D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.116060D-01 2 -0.527839D-02 0.331374D+00 3 -0.632763D-02 -0.326095D+00 0.332423D+00 4 -0.185856D-01 0.932595D-02 0.925962D-02 0.311197D-01 5 0.885737D-02 -0.434754D+00 0.425896D+00 -0.171833D-01 0.573436D+00 6 0.972820D-02 0.425428D+00 -0.435156D+00 -0.139364D-01 -0.556253D+00 7 0.181288D-01 -0.124991D-01 -0.562967D-02 -0.317678D-01 0.244505D-01 8 -0.104916D-01 0.799023D-01 -0.694107D-01 0.219292D-01 -0.115740D+00 9 -0.763718D-02 -0.674031D-01 0.750403D-01 0.983864D-02 0.912892D-01 6 7 8 9 6 0.570189D+00 7 0.731730D-02 0.376435D-01 8 0.938105D-01 -0.365747D-01 0.648333D-01 9 -0.101128D+00 -0.106880D-02 -0.282586D-01 0.293274D-01 Leave Link 716 at Sun May 11 20:18:00 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: x1 y1 z1 x2 y2 x1 0.01161 y1 -0.01859 0.03112 z1 0.01813 -0.03177 0.03764 x2 -0.00528 0.00933 -0.01250 0.33137 y2 0.00886 -0.01718 0.02445 -0.43475 0.57344 z2 -0.01049 0.02193 -0.03657 0.07990 -0.11574 x3 -0.00633 0.00926 -0.00563 -0.32610 0.42590 y3 0.00973 -0.01394 0.00732 0.42543 -0.55625 z3 -0.00764 0.00984 -0.00107 -0.06740 0.09129 z2 x3 y3 z3 z2 0.06483 x3 -0.06941 0.33242 y3 0.09381 -0.43516 0.57019 z3 -0.02826 0.07504 -0.10113 0.02933 Eigenvalues --- -0.00062 -0.00008 0.00000 0.00000 0.00000 Eigenvalues --- 0.00042 0.03776 0.12375 1.82071 Eigenvalue 1 out of range, new value = 0.000621 Eigenvector: 1 x1 -0.32817 y1 0.33760 z1 0.59275 x2 0.09490 y2 -0.18227 z2 -0.04090 x3 0.23327 y3 -0.15533 z3 -0.55185 Eigenvalue 2 out of range, new value = 0.000077 Eigenvector: 1 x1 -0.25528 y1 -0.21075 z1 -0.05551 x2 -0.37071 y2 -0.29194 z2 -0.06863 x3 0.62599 y3 0.50269 z3 0.12414 Eigenvalue 3 out of range, new value = 0.000000 Eigenvector: 1 x1 0.00470 y1 -0.00571 z1 0.57730 x2 0.00470 y2 -0.00571 z2 0.57730 x3 0.00470 y3 -0.00571 z3 0.57730 Eigenvalue 4 out of range, new value = 0.000000 Eigenvector: 1 x1 -0.01236 y1 0.57719 z1 0.00581 x2 -0.01236 y2 0.57719 z2 0.00581 x3 -0.01236 y3 0.57719 z3 0.00581 Quadratic step=2.640D+00 exceeds max=3.000D-01 adjusted using Lamda=-9.886D-12. Angle between quadratic step and forces= 76.45 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) x1 -2.18693 0.00000 0.00000 -0.10828 -0.10828 -2.29520 y1 8.60637 0.00002 0.00000 0.14443 0.14443 8.75081 z1 -6.35133 0.00005 0.00000 0.04993 0.04993 -6.30139 x2 -0.91906 -0.00005 0.00000 -0.15697 -0.15697 -1.07602 y2 6.38543 0.00003 0.00000 0.03087 0.03087 6.41630 z2 -3.67424 -0.00004 0.00000 -0.02209 -0.02209 -3.69633 x3 0.43138 0.00005 0.00000 -0.01093 -0.01093 0.42045 y3 4.62502 -0.00006 0.00000 0.13993 0.13993 4.76494 z3 -3.39901 -0.00001 0.00000 -0.04089 -0.04089 -3.43990 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.156969 0.001800 NO RMS Displacement 0.095759 0.001200 NO Predicted change in Energy=-1.020518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 11 20:18:00 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\UB3LYP\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\11-May-20 08\1\\#p b3lyp/lanl2dz nosymm freq=Raman Pop=Full\\CuCO1freq\\0,2\Cu,0 ,x1,y1,z1\C,0,x2,y2,z2\O,0,x3,y3,z3\\x1=-1.157272\y1=4.554297\z1=-3.36 0977\x2=-0.486343\y2=3.379026\z2=-1.944322\x3=0.228275\y3=2.447453\z3= -1.798678\\Version=IA64L-G03RevE.01\HF=-309.4198623\S2=0.754619\S2-1=0 .\S2A=0.750006\RMSD=2.589e-09\RMSF=4.023e-05\ZeroPoint=0.0056663\Therm al=0.0093375\Dipole=-0.2758629,0.3480184,-0.0067461\DipoleDeriv=-0.075 0981,0.1098355,-0.1740906,0.092013,-0.1799351,0.188029,-0.0976092,0.09 18666,0.112811,0.9774829,-1.237224,1.3433886,-0.9735761,1.8420467,-1.6 023249,0.2191464,-0.1897319,-0.1219893,-0.9023848,1.1273885,-1.169298, 0.8815631,-1.6621116,1.4142958,-0.1215372,0.0978653,0.0091783\Polar=55 .4107354,-17.4477036,73.0639497,17.1243219,-27.1856364,68.679184\Polar Deriv=-16.3884673,9.3732226,-2.8569531,-7.307446,-3.138352,2.8410347,4 .8198938,-4.5517253,21.5857454,-3.0538058,-2.3743782,-4.2230216,0.9231 076,-4.8157478,6.541397,0.3792804,0.4765668,-14.2384721,24.0346601,2.4 517323,5.7134093,-5.5933897,19.1929326,-10.7368855,-18.2242617,-8.9472 692,-15.0068767,14.6020815,-23.8711386,13.8098326,-7.3192848,10.183564 9,-17.7709626,-7.9411936,9.0556838,6.2165313,-7.6461929,-11.8249549,-2 .8564562,12.9008357,-16.0545806,7.8958508,13.4043678,13.4989945,-6.578 8687,-11.5482756,26.2455168,-9.5868109,6.3961772,-5.3678171,11.2295656 ,7.5619132,-9.5322506,8.0219408\HyperPolar=-850.8882762,395.7950616,-1 44.1260922,1098.3361196,-288.8358204,-254.6710034,76.3189549,114.21786 66,-261.4092397,-328.0634197\PG=CS [SG(C1Cu1O1)]\NImag=0\\0.01160602,- 0.01858557,0.03111974,0.01812878,-0.03176780,0.03764345,-0.00527839,0. 00932595,-0.01249911,0.33137373,0.00885737,-0.01718333,0.02445050,-0.4 3475384,0.57343601,-0.01049160,0.02192916,-0.03657465,0.07990226,-0.11 573966,0.06483326,-0.00632763,0.00925962,-0.00562967,-0.32609534,0.425 89648,-0.06941066,0.33242297,0.00972820,-0.01393641,0.00731730,0.42542 789,-0.55625268,0.09381050,-0.43515609,0.57018908,-0.00763718,0.009838 64,-0.00106880,-0.06740314,0.09128916,-0.02825861,0.07504033,-0.101127 80,0.02932741\\0.00000118,-0.00002393,-0.00004946,0.00005280,-0.000033 38,0.00003527,-0.00005398,0.00005731,0.00001419\\\@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 5.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun May 11 20:18:00 2008.