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/356673/Gau-22277.inp -scrdir=/scratch/batch/356673/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 22278. 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 2-Jun-2008 ****************************************** %chk=Cu1CONBOT.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Regu lar) Freq=Raman ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 08:03:02 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Cu1CONBOT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 1.9592 R2 1.1831 A1 140.1941 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 Mon Jun 2 08:03:04 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:04 2008, MaxMem= 1468006400 cpu: 0.1 (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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 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): 224.5931585 3.8876227 3.8214744 Leave Link 202 at Mon Jun 2 08:03:08 2008, MaxMem= 1468006400 cpu: 0.7 (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 79.3760138333 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= 4 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 Mon Jun 2 08:03:08 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:09 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:09 2008, MaxMem= 1468006400 cpu: 0.0 (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= -174.654271053554 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 08:03:10 2008, MaxMem= 1468006400 cpu: 0.5 (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= -309.002466293684 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.002466293684 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=9.67D-01 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -308.829663741590 Delta-E= 0.172802552094 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.002466293684 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=2.50D-01 DE= 1.73D-01 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -308.869744639366 Delta-E= -0.040080897776 Rises=F Damp=F DIIS: error= 9.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.002466293684 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=5.38D-01 DE=-4.01D-02 OVMax= 6.91D-01 Cycle 4 Pass 1 IDiag 1: E= -305.419180731638 Delta-E= 3.450563907728 Rises=F Damp=F DIIS: error= 5.00D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -309.002466293684 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=4.33D-01 DE= 3.45D+00 OVMax= 6.41D-01 Cycle 5 Pass 1 IDiag 1: E= -309.266940258501 Delta-E= -3.847759526863 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266940258501 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=1.24D-01 DE=-3.85D+00 OVMax= 1.68D-01 Cycle 6 Pass 1 IDiag 1: E= -309.344552443135 Delta-E= -0.077612184635 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344552443135 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=9.99D-02 DE=-7.76D-02 OVMax= 1.09D-01 Cycle 7 Pass 1 IDiag 1: E= -309.406150596979 Delta-E= -0.061598153844 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.406150596979 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-02-0.117D-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=4.19D-02 DE=-6.16D-02 OVMax= 5.28D-02 Cycle 8 Pass 1 IDiag 1: E= -309.417412920377 Delta-E= -0.011262323398 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.417412920377 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=1.23D-02 DE=-1.13D-02 OVMax= 1.59D-02 Cycle 9 Pass 1 IDiag 1: E= -309.419681493118 Delta-E= -0.002268572740 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419681493118 IErMin= 9 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 9.76D-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 0.965D-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=2.87D-03 DE=-2.27D-03 OVMax= 4.13D-03 Cycle 10 Pass 1 IDiag 1: E= -309.419853207491 Delta-E= -0.000171714374 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419853207491 IErMin=10 ErrMin= 7.18D-04 ErrMax= 7.18D-04 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 9.76D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-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-01-0.360D-01-0.842D-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-04-0.562D-04 0.355D-02 0.225D-02 Coeff: -0.156D-01-0.358D-01-0.836D-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=8.30D-04 DE=-1.72D-04 OVMax= 1.22D-03 Cycle 11 Pass 1 IDiag 1: E= -309.419862823863 Delta-E= -0.000009616371 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862823863 IErMin=11 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.184D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff-Com: 0.280D-02 0.150D-03-0.148D-01-0.115D+00 0.113D+01 Coeff: 0.797D-04-0.184D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff: 0.280D-02 0.150D-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=9.76D-05 DE=-9.62D-06 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: E= -309.419862903071 Delta-E= -0.000000079208 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862903071 IErMin=12 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.409D-04 0.424D-05-0.278D-05-0.233D-04-0.168D-03 Coeff-Com: 0.719D-03 0.360D-02-0.956D-04-0.153D-03-0.346D+00 0.134D+01 Coeff: 0.202D-04-0.409D-04 0.424D-05-0.278D-05-0.233D-04-0.168D-03 Coeff: 0.719D-03 0.360D-02-0.956D-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=3.63D-05 DE=-7.92D-08 OVMax= 4.17D-05 Cycle 13 Pass 1 IDiag 1: E= -309.419862906344 Delta-E= -0.000000003273 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862906344 IErMin=13 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.670D-05-0.813D-06 0.197D-06 0.128D-05 0.100D-06 Coeff-Com: -0.382D-03-0.769D-03 0.467D-02-0.292D-04-0.305D-01-0.168D+00 Coeff-Com: 0.120D+01 Coeff: 0.259D-05-0.670D-05-0.813D-06 0.197D-06 0.128D-05 0.100D-06 Coeff: -0.382D-03-0.769D-03 0.467D-02-0.292D-04-0.305D-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=1.34D-05 DE=-3.27D-09 OVMax= 1.66D-05 Cycle 14 Pass 1 IDiag 1: E= -309.419862907188 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862907188 IErMin=14 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.563D-06 0.526D-06 0.453D-06-0.109D-04 0.352D-04 Coeff-Com: -0.567D-04-0.535D-03-0.480D-03 0.281D-03 0.526D-01-0.195D+00 Coeff-Com: -0.994D-01 0.124D+01 Coeff: -0.245D-05 0.563D-06 0.526D-06 0.453D-06-0.109D-04 0.352D-04 Coeff: -0.567D-04-0.535D-03-0.480D-03 0.281D-03 0.526D-01-0.195D+00 Coeff: -0.994D-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=5.51D-06 DE=-8.45D-10 OVMax= 6.95D-06 Cycle 15 Pass 1 IDiag 1: E= -309.419862907263 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862907263 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-06-0.306D-07 0.304D-07-0.103D-05-0.350D-05 Coeff-Com: 0.474D-04 0.113D-03-0.545D-03 0.526D-04 0.171D-02 0.206D-01 Coeff-Com: -0.793D-01-0.115D+00 0.117D+01 Coeff: 0.370D-06-0.512D-06-0.306D-07 0.304D-07-0.103D-05-0.350D-05 Coeff: 0.474D-04 0.113D-03-0.545D-03 0.526D-04 0.171D-02 0.206D-01 Coeff: -0.793D-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=1.05D-06 DE=-7.45D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862907266 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862907266 IErMin=16 ErrMin= 9.28D-08 ErrMax= 9.28D-08 EMaxC= 1.00D-01 BMatC= 6.99D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.170D-07-0.136D-07-0.844D-08 0.140D-06-0.916D-06 Coeff-Com: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff-Com: 0.154D-01-0.368D-01-0.193D+00 0.121D+01 Coeff: 0.124D-06 0.170D-07-0.136D-07-0.844D-08 0.140D-06-0.916D-06 Coeff: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff: 0.154D-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=2.18D-07 DE=-2.84D-12 OVMax= 4.23D-07 Cycle 17 Pass 1 IDiag 1: E= -309.419862907266 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.79D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.419862907266 IErMin=17 ErrMin= 6.79D-09 ErrMax= 6.79D-09 EMaxC= 1.00D-01 BMatC= 4.00D-15 BMatP= 6.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.71D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.78D-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-03-0.153D-02 0.768D-03 0.980D-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-03-0.153D-02 0.768D-03 0.980D-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=3.84D-08 DE=-2.27D-13 OVMax= 7.12D-08 SCF Done: E(UB+HF-LYP) = -309.419862907 A.U. after 17 cycles Convg = 0.2589D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402443010531D+02 PE=-9.048296939504D+02 EE= 2.757895161568D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:13 2008, MaxMem= 1468006400 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. 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-0.00652 0.01501 26 27 28 29 30 26 4PX 0.19958 27 4PY 0.00000 0.15850 28 4PZ 0.06523 0.00000 0.28081 29 5PX 0.01548 0.00000 -0.02163 0.00929 30 5PY 0.00000 0.03251 0.00000 0.00000 0.00846 31 5PZ -0.01913 0.00000 0.00676 0.00096 0.00000 32 3 O 1S -0.02059 0.00000 -0.02778 0.00074 0.00000 33 2S 0.04999 0.00000 0.06610 0.00105 0.00000 34 3S -0.00393 0.00000 0.00596 0.00715 0.00000 35 4PX 0.04114 0.00000 -0.24744 0.04143 0.00000 36 4PY 0.00000 0.24024 0.00000 0.00000 0.04086 37 4PZ -0.25761 0.00000 -0.08651 -0.00121 0.00000 38 5PX 0.04349 0.00000 -0.06250 0.01272 0.00000 39 5PY 0.00000 0.09294 0.00000 0.00000 0.01455 40 5PZ -0.07469 0.00000 -0.00251 -0.00400 0.00000 31 32 33 34 35 31 5PZ 0.00644 32 3 O 1S 0.00029 1.05908 33 2S 0.00223 -0.12947 0.30164 34 3S 0.01286 -0.12182 0.25891 0.25870 35 4PX -0.00134 -0.01335 0.02641 0.09367 0.39460 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.04065 -0.01358 0.02269 0.11159 0.00947 38 5PX -0.00444 -0.01303 0.03148 0.04025 0.12716 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01068 -0.01424 0.03288 0.04609 -0.03245 36 37 38 39 40 36 4PY 0.40388 37 4PZ 0.00000 0.42526 38 5PX 0.00000 -0.04022 0.04772 39 5PY 0.16212 0.00000 0.00000 0.06587 40 5PZ 0.00000 0.12347 -0.02091 0.00000 0.04263 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00871 2 2S -0.00581 0.33730 3 3S 0.00090 0.14304 0.14074 4 4PX 0.00000 0.00000 0.00000 1.99188 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99139 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00436 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00467 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00038 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00123 0.00086 0.00000 0.00000 24 2S -0.00016 0.01469 -0.01267 0.00000 0.00000 25 3S -0.00128 0.02608 -0.02771 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00036 0.03623 0.00522 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00026 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00020 31 5PZ 0.00152 0.03968 0.01721 0.00000 0.00000 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00042 0.00122 0.00000 0.00000 34 3S 0.00000 0.00069 0.00786 0.00000 0.00000 35 4PX 0.00000 0.00026 0.00039 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00281 -0.00324 0.00000 0.00000 38 5PX 0.00002 0.00264 0.00218 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01025 -0.00841 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00083 7 5PX 0.00000 0.00911 8 5PY 0.00000 0.00000 0.00080 9 5PZ 0.00012 0.00000 0.00000 0.07251 10 6PX 0.00000 -0.00004 0.00000 0.00000 0.00039 11 6PY 0.00000 0.00000 -0.00011 0.00000 0.00000 12 6PZ -0.00025 0.00000 0.00000 0.00591 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00274 0.00000 24 2S -0.00071 0.00000 0.00000 0.03537 0.00000 25 3S -0.00299 0.00000 0.00000 0.07902 0.00000 26 4PX 0.00000 0.00803 0.00000 0.00000 -0.00003 27 4PY 0.00000 0.00000 0.00108 0.00000 0.00000 28 4PZ -0.00207 0.00000 0.00000 0.00703 0.00000 29 5PX 0.00000 0.00555 0.00000 0.00000 0.00005 30 5PY 0.00000 0.00000 0.00070 0.00000 0.00000 31 5PZ 0.00113 0.00000 0.00000 -0.00533 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 -0.00004 0.00000 -0.00093 0.00023 34 3S 0.00001 -0.00030 0.00000 -0.00349 0.00064 35 4PX 0.00000 -0.00033 0.00000 -0.00213 0.00018 36 4PY 0.00000 0.00000 0.00018 0.00000 0.00000 37 4PZ 0.00000 0.00063 0.00000 -0.00032 -0.00003 38 5PX 0.00005 -0.00100 0.00000 -0.00503 0.00033 39 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 40 5PZ -0.00014 0.00025 0.00000 0.00412 -0.00003 11 12 13 14 15 11 6PY 0.00038 12 6PZ 0.00000 0.00294 13 7D 0 0.00000 0.00000 1.45212 14 7D+1 0.00000 0.00000 0.00000 1.49823 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47376 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.14262 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14659 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14590 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00220 0.00007 0.00000 0.00000 25 3S 0.00000 0.00126 -0.00075 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00065 0.00000 27 4PY 0.00034 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00006 0.00424 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00206 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00235 31 5PZ 0.00000 0.00141 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00395 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 36 4PY 0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00042 0.00014 -0.00001 0.00000 39 5PY 0.00066 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 -0.00010 -0.00022 -0.00019 0.00000 16 17 18 19 20 16 7D+2 1.53752 17 7D-2 0.00000 1.53757 18 8D 0 0.00000 0.00000 0.15898 19 8D+1 0.00000 0.00000 0.00000 0.16192 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16288 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14935 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 24 2S 0.00000 0.00000 0.00464 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00056 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00736 28 4PZ 0.00000 0.00000 0.00832 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00798 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00864 31 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00008 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00062 -0.00060 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00030 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00132 -0.00028 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00155 40 5PZ 0.00000 0.00000 -0.00180 -0.00125 0.00000 21 22 23 24 25 21 8D+2 0.16359 22 8D-2 0.00000 0.16360 23 2 C 1S 0.00000 0.00000 2.09286 24 2S 0.00000 0.00000 -0.04999 0.51174 25 3S 0.00000 0.00000 -0.03591 0.32876 0.45740 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 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 0.00001 0.00000 0.00224 -0.04750 -0.05864 35 4PX 0.00000 0.00000 -0.00202 0.03105 -0.00602 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00293 0.04494 -0.00059 38 5PX 0.00002 0.00000 -0.00096 0.00825 -0.01055 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00126 0.01374 -0.00042 26 27 28 29 30 26 4PX 0.52524 27 4PY 0.00000 0.32270 28 4PZ 0.00000 0.00000 0.54946 29 5PX 0.04204 0.00000 0.00000 0.03808 30 5PY 0.00000 0.03557 0.00000 0.00000 0.01727 31 5PZ 0.00000 0.00000 0.01263 0.00000 0.00000 32 3 O 1S -0.00196 0.00000 -0.00285 0.00002 0.00000 33 2S 0.02500 0.00000 0.03584 0.00117 0.00000 34 3S 0.00346 0.00000 0.00128 0.00877 0.00000 35 4PX 0.00010 0.00000 0.10940 0.00450 0.00000 36 4PY 0.00000 0.07578 0.00000 0.00000 0.01471 37 4PZ 0.11039 0.00000 0.02037 -0.00125 0.00000 38 5PX 0.00436 0.00000 0.03006 -0.00035 0.00000 39 5PY 0.00000 0.07029 0.00000 0.00000 0.01760 40 5PZ 0.03075 0.00000 -0.00058 -0.00158 0.00000 31 32 33 34 35 31 5PZ 0.03641 32 3 O 1S 0.00014 2.11843 33 2S 0.00025 -0.07095 0.60670 34 3S 0.00731 -0.04481 0.41132 0.52259 35 4PX -0.00324 0.00000 0.00000 0.00000 0.86773 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00465 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00391 0.00000 0.00000 0.00000 0.15009 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00192 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80519 37 4PZ 0.00000 0.86164 38 5PX 0.00000 0.00000 0.12171 39 5PY 0.16265 0.00000 0.00000 0.12998 40 5PZ 0.00000 0.12843 0.00000 0.00000 0.09225 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 0.26750 0.23874 0.02876 0.20998 4 4PX 1.99548 0.99773 0.99775 -0.00003 5 4PY 1.99543 0.99768 0.99775 -0.00008 6 4PZ 1.99598 0.99795 0.99803 -0.00009 7 5PX 0.02621 0.01959 0.00662 0.01297 8 5PY 0.00773 0.00381 0.00392 -0.00012 9 5PZ 0.18417 0.13401 0.05016 0.08386 10 6PX 0.00131 0.00077 0.00053 0.00024 11 6PY 0.00109 0.00054 0.00054 0.00000 12 6PZ 0.01322 0.01186 0.00136 0.01049 13 7D 0 1.59828 0.79572 0.80256 -0.00683 14 7D+1 1.64729 0.82452 0.82276 0.00176 15 7D-1 1.62320 0.80889 0.81431 -0.00542 16 7D+2 1.68687 0.84134 0.84553 -0.00419 17 7D-2 1.68693 0.84136 0.84557 -0.00420 18 8D 0 0.31385 0.15920 0.15465 0.00455 19 8D+1 0.31863 0.16107 0.15755 0.00352 20 8D-1 0.32310 0.16396 0.15914 0.00482 21 8D+2 0.31300 0.15861 0.15439 0.00422 22 8D-2 0.31298 0.15860 0.15438 0.00422 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88192 0.45605 0.42587 0.03017 25 3S 0.72881 0.37486 0.35394 0.02092 26 4PX 0.75244 0.44565 0.30678 0.13887 27 4PY 0.51441 0.26062 0.25379 0.00683 28 4PZ 0.81417 0.40177 0.41239 -0.01062 29 5PX 0.10679 0.06985 0.03695 0.03290 30 5PY 0.09656 0.04864 0.04792 0.00072 31 5PZ 0.11187 0.08316 0.02871 0.05445 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 1.15000 0.61364 0.53636 0.07728 36 4PY 1.05866 0.52760 0.53106 -0.00346 37 4PZ 1.15917 0.58585 0.57332 0.01253 38 5PX 0.29865 0.14559 0.15306 -0.00747 39 5PY 0.37992 0.18830 0.19162 -0.00332 40 5PZ 0.24521 0.12491 0.12030 0.00461 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638798 0.272948 -0.015942 2 C 0.272948 5.217357 0.515065 3 O -0.015942 0.515065 7.599704 Mulliken atomic charges: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649403 -0.000180 -0.004437 2 C -0.000180 0.366434 -0.091956 3 O -0.004437 -0.091956 0.177310 Mulliken atomic spin densities: 1 1 Cu 0.644786 2 C 0.274297 3 O 0.080917 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 391.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8131 Y= 0.0000 Z= -0.7831 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2596 YY= -23.7028 ZZ= -29.4124 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8653 YY= 2.4221 ZZ= -3.2874 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6867 YYY= 0.0000 ZZZ= -91.2666 XYY= -4.2885 XXY= 0.0000 XXZ= -27.6579 XZZ= -10.8341 YZZ= 0.0000 YYZ= -23.7270 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9517 YYYY= -29.0202 ZZZZ= -476.1698 XXXY= 0.0000 XXXZ= -34.3027 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3829 ZZZY= 0.0000 XXYY= -12.8582 XXZZ= -85.7349 YYZZ= -71.7874 XXYZ= 0.0000 YYXZ= -10.5963 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.048296942250D+02 KE= 2.402443010531D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.30727 9.01950 13 O -0.30701 8.97717 14 O -0.30081 9.29167 15 O -0.30073 9.29164 16 O -0.29202 8.16643 17 O -0.17627 1.02575 18 V -0.07996 1.75655 19 V -0.07858 1.66808 20 V -0.01070 0.36875 21 V 0.00289 0.62690 22 V 0.02572 0.36661 Orbital energies and kinetic energies (beta): 1 2 12 O -0.30481 9.03134 13 O -0.30382 9.07770 14 O -0.29850 9.36017 15 O -0.29844 9.35504 16 O -0.28758 8.16634 17 V -0.10365 0.98427 18 V -0.07276 1.78394 19 V -0.05360 1.51740 20 V 0.00163 0.45624 21 V 0.00990 0.54065 22 V 0.03031 0.35083 Total kinetic energy from orbitals= 2.402443010531D+02 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 197.05079 70.31262 65.72907 3 O(17) 0.03435 -20.82196 -7.42979 -6.94546 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079415 0.048904 -0.128319 2 Atom 0.266892 -0.114199 -0.152693 3 Atom 0.445757 -0.294027 -0.151730 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.111298 0.000000 2 Atom 0.000000 -0.061517 0.000000 3 Atom 0.000000 -0.289570 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.3986 0.0000 0.9171 1 Cu(63) Bbb 0.0489 6.924 2.471 2.310 0.0000 1.0000 0.0000 Bcc 0.1278 18.092 6.456 6.035 0.9171 0.0000 0.3986 Baa -0.1615 -21.675 -7.734 -7.230 0.1421 0.0000 0.9898 2 C(13) Bbb -0.1142 -15.324 -5.468 -5.112 0.0000 1.0000 0.0000 Bcc 0.2757 37.000 13.202 12.342 0.9898 0.0000 -0.1421 Baa -0.2940 21.276 7.592 7.097 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2690 19.467 6.946 6.494 0.3755 0.0000 0.9268 Bcc 0.5631 -40.743 -14.538 -13.590 0.9268 0.0000 -0.3755 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:03:14 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:15 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:17 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19882016D-01-3.70067542D-13-3.08108369D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000013872 0.000000000 0.000043357 2 6 -0.000068195 0.000000000 -0.000100545 3 8 0.000054323 0.000000000 0.000057188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100545 RMS 0.000050612 Leave Link 716 at Mon Jun 2 08:03:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080597 RMS 0.000054999 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15639 R2 0.00000 1.13795 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15639 0.25000 1.13795 RFO step: Lambda=-2.07637171D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70235 -0.00004 0.00000 -0.00028 -0.00028 3.70207 R2 2.23573 0.00008 0.00000 0.00007 0.00007 2.23581 A1 2.44685 -0.00002 0.00000 -0.00010 -0.00010 2.44675 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-1.038186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:18 2008, MaxMem= 1468006400 cpu: 0.7 (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 0.000032 0.000000 0.000105 2 6 0 -0.000053 0.000000 1.959154 3 8 0 0.757428 0.000000 2.868020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959049 0.000000 3 O 2.966241 1.183137 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): 224.5333031 3.8880970 3.8219154 Leave Link 202 at Mon Jun 2 08:03:18 2008, MaxMem= 1468006400 cpu: 0.1 (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 79.3791679644 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= 4 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 Mon Jun 2 08:03:19 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:19 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:19 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 Mon Jun 2 08:03:20 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= -309.419862916288 DIIS: error= 6.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862916288 IErMin= 1 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=4.20D-05 OVMax= 8.11D-05 Cycle 2 Pass 1 IDiag 1: E= -309.419862920257 Delta-E= -0.000000003969 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862920257 IErMin= 1 ErrMin= 6.54D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D+00 0.527D+00 Coeff: 0.473D+00 0.527D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.11D-05 DE=-3.97D-09 OVMax= 2.68D-05 Cycle 3 Pass 1 IDiag 1: E= -309.419862920961 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419862920961 IErMin= 1 ErrMin= 6.54D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.472D+00 0.558D+00 Coeff: -0.303D-01 0.472D+00 0.558D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=1.05D-05 DE=-7.04D-10 OVMax= 1.39D-05 Cycle 4 Pass 1 IDiag 1: E= -309.419862922547 Delta-E= -0.000000001587 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862922547 IErMin= 4 ErrMin= 8.33D-07 ErrMax= 8.33D-07 EMaxC= 1.00D-01 BMatC= 9.38D-11 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.201D+00 0.254D+00 0.556D+00 Coeff: -0.105D-01 0.201D+00 0.254D+00 0.556D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=5.06D-06 DE=-1.59D-09 OVMax= 1.56D-05 Cycle 5 Pass 1 IDiag 1: E= -309.419862922576 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862922576 IErMin= 5 ErrMin= 7.96D-07 ErrMax= 7.96D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 9.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.738D-01 0.108D+00 0.453D+00 0.377D+00 Coeff: -0.118D-01 0.738D-01 0.108D+00 0.453D+00 0.377D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=9.88D-07 DE=-2.90D-11 OVMax= 1.77D-06 Cycle 6 Pass 1 IDiag 1: E= -309.419862922600 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419862922600 IErMin= 6 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 9.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.235D-01-0.126D-01 0.261D+00 0.253D+00 0.524D+00 Coeff: -0.141D-02-0.235D-01-0.126D-01 0.261D+00 0.253D+00 0.524D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=5.63D-07 DE=-2.35D-11 OVMax= 1.23D-06 Cycle 7 Pass 1 IDiag 1: E= -309.419862922604 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419862922604 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.176D-01-0.271D-01 0.431D-03-0.197D+00-0.115D-01 Coeff-Com: 0.125D+01 Coeff: 0.239D-02-0.176D-01-0.271D-01 0.431D-03-0.197D+00-0.115D-01 Coeff: 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=3.76D-07 DE=-4.15D-12 OVMax= 8.76D-07 Cycle 8 Pass 1 IDiag 1: E= -309.419862922605 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419862922605 IErMin= 8 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 3.15D-14 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.335D-02 0.367D-02-0.920D-02 0.225D-01-0.525D-01 Coeff-Com: -0.142D+00 0.117D+01 Coeff: -0.224D-03 0.335D-02 0.367D-02-0.920D-02 0.225D-01-0.525D-01 Coeff: -0.142D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=9.73D-08 DE=-1.36D-12 OVMax= 2.58D-07 SCF Done: E(UB+HF-LYP) = -309.419862923 A.U. after 8 cycles Convg = 0.8734D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402441065419D+02 PE=-9.048356610150D+02 EE= 2.757925235860D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:22 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:22 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:24 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19923186D-01-4.08795409D-13-3.08460369D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000011818 0.000000000 0.000021721 2 6 -0.000027860 0.000000000 -0.000038426 3 8 0.000016042 0.000000000 0.000016705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038426 RMS 0.000019438 Leave Link 716 at Mon Jun 2 08:03:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025000 RMS 0.000021815 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.48D+00 RLast= 3.09D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10416 R2 0.06188 1.11000 A1 -0.03701 0.05532 0.22668 Eigenvalues --- 0.08838 0.23552 1.11694 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.91330. Iteration 1 RMS(Cart)= 0.00018213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70207 -0.00002 -0.00026 -0.00003 -0.00029 3.70177 R2 2.23581 0.00003 0.00006 -0.00002 0.00005 2.23585 A1 2.44675 -0.00002 -0.00009 -0.00004 -0.00013 2.44662 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-5.039214D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:25 2008, MaxMem= 1468006400 cpu: 0.1 (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 0.000074 0.000000 0.000222 2 6 0 -0.000117 0.000000 1.959116 3 8 0 0.757451 0.000000 2.867940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958894 0.000000 3 O 2.966046 1.183162 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): 224.4562763 3.8886506 3.8224279 Leave Link 202 at Mon Jun 2 08:03:25 2008, MaxMem= 1468006400 cpu: 0.1 (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 79.3829547973 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= 4 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 Mon Jun 2 08:03:26 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:26 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:26 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 Mon Jun 2 08:03:27 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= -309.419862919610 DIIS: error= 6.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862919610 IErMin= 1 ErrMin= 6.97D-06 ErrMax= 6.97D-06 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=5.13D-05 OVMax= 8.43D-05 Cycle 2 Pass 1 IDiag 1: E= -309.419862925551 Delta-E= -0.000000005940 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862925551 IErMin= 1 ErrMin= 6.97D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D+00 0.590D+00 Coeff: 0.410D+00 0.590D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.58D-05 DE=-5.94D-09 OVMax= 2.93D-05 Cycle 3 Pass 1 IDiag 1: E= -309.419862925498 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862925551 IErMin= 1 ErrMin= 6.97D-06 ErrMax= 7.99D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.536D+00 0.504D+00 Coeff: -0.393D-01 0.536D+00 0.504D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=1.23D-05 DE= 5.30D-11 OVMax= 1.44D-05 Cycle 4 Pass 1 IDiag 1: E= -309.419862927748 Delta-E= -0.000000002250 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862927748 IErMin= 4 ErrMin= 8.71D-07 ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.251D+00 0.245D+00 0.529D+00 Coeff: -0.256D-01 0.251D+00 0.245D+00 0.529D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=5.43D-06 DE=-2.25D-09 OVMax= 1.50D-05 Cycle 5 Pass 1 IDiag 1: E= -309.419862927805 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862927805 IErMin= 5 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-02 0.411D-01 0.506D-01 0.277D+00 0.641D+00 Coeff: -0.927D-02 0.411D-01 0.506D-01 0.277D+00 0.641D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=7.26D-07 DE=-5.72D-11 OVMax= 1.50D-06 Cycle 6 Pass 1 IDiag 1: E= -309.419862927812 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419862927812 IErMin= 6 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.318D-01-0.215D-01 0.154D+00 0.481D+00 0.417D+00 Coeff: 0.129D-02-0.318D-01-0.215D-01 0.154D+00 0.481D+00 0.417D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=6.72D-07 DE=-6.82D-12 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -309.419862927815 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419862927815 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.178D-01-0.186D-01-0.426D-02-0.216D+00 0.273D+00 Coeff-Com: 0.982D+00 Coeff: 0.215D-02-0.178D-01-0.186D-01-0.426D-02-0.216D+00 0.273D+00 Coeff: 0.982D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=3.36D-07 DE=-2.50D-12 OVMax= 7.40D-07 Cycle 8 Pass 1 IDiag 1: E= -309.419862927816 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419862927816 IErMin= 8 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 4.21D-14 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03 0.353D-02 0.265D-02-0.379D-02-0.441D-02-0.847D-01 Coeff-Com: -0.555D-01 0.114D+01 Coeff: -0.258D-03 0.353D-02 0.265D-02-0.379D-02-0.441D-02-0.847D-01 Coeff: -0.555D-01 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=9.89D-08 DE=-1.14D-12 OVMax= 3.02D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 8 cycles Convg = 0.9081D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439609640D+02 PE=-9.048429052372D+02 EE= 2.757961265480D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:28 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:29 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:31 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19945460D-01-3.94138961D-13-3.08764801D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008926 0.000000000 -0.000001710 2 6 -0.000001428 0.000000000 0.000005598 3 8 -0.000007498 0.000000000 -0.000003888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008926 RMS 0.000004562 Leave Link 716 at Mon Jun 2 08:03:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005879 RMS 0.000004802 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.03D+00 RLast= 3.25D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10865 R2 0.04335 1.15661 A1 -0.04897 0.06796 0.21339 Eigenvalues --- 0.08529 0.23038 1.16299 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03563. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70177 0.00000 -0.00001 0.00000 -0.00001 3.70177 R2 2.23585 -0.00001 0.00000 0.00000 0.00000 2.23585 A1 2.44662 -0.00001 0.00000 -0.00002 -0.00003 2.44659 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.925616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:32 2008, MaxMem= 1468006400 cpu: 0.1 (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 0.000080 0.000000 0.000229 2 6 0 -0.000128 0.000000 1.959120 3 8 0 0.757456 0.000000 2.867929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958891 0.000000 3 O 2.966028 1.183160 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): 224.4400955 3.8886954 3.8224665 Leave Link 202 at Mon Jun 2 08:03:32 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 79.3832066778 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= 4 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 Mon Jun 2 08:03:32 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:33 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:33 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 Mon Jun 2 08:03:33 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= -309.419862927681 DIIS: error= 1.59D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862927681 IErMin= 1 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=8.74D-06 OVMax= 6.46D-06 Cycle 2 Pass 1 IDiag 1: E= -309.419862927950 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862927950 IErMin= 2 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.105D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=2.10D-06 DE=-2.69D-10 OVMax= 5.35D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862927935 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862927950 IErMin= 2 ErrMin= 3.24D-07 ErrMax= 7.47D-07 EMaxC= 1.00D-01 BMatC= 8.64D-11 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.763D+00 0.298D+00 Coeff: -0.612D-01 0.763D+00 0.298D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.40D-06 DE= 1.48D-11 OVMax= 3.70D-06 Cycle 4 Pass 1 IDiag 1: E= -309.419862927957 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862927957 IErMin= 4 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.352D+00 0.182D+00 0.498D+00 Coeff: -0.320D-01 0.352D+00 0.182D+00 0.498D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=5.11D-07 DE=-2.22D-11 OVMax= 1.04D-06 Cycle 5 Pass 1 IDiag 1: E= -309.419862927958 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862927958 IErMin= 5 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-02 0.597D-01 0.634D-01 0.307D+00 0.576D+00 Coeff: -0.662D-02 0.597D-01 0.634D-01 0.307D+00 0.576D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.33D-07 DE=-7.96D-13 OVMax= 1.79D-07 Cycle 6 Pass 1 IDiag 1: E= -309.419862927958 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419862927958 IErMin= 6 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.266D-01 0.173D-01 0.161D+00 0.452D+00 0.395D+00 Coeff: 0.157D-02-0.266D-01 0.173D-01 0.161D+00 0.452D+00 0.395D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=7.77D-08 DE=-1.14D-13 OVMax= 1.32D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 6 cycles Convg = 0.5613D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439702896D+02 PE=-9.048434186831D+02 EE= 2.757963787878D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:35 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:36 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:38 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19937660D-01-4.03163602D-13-3.08776482D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008417 0.000000000 -0.000002668 2 6 -0.000002849 0.000000000 0.000002904 3 8 -0.000005568 0.000000000 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008417 RMS 0.000003735 Leave Link 716 at Mon Jun 2 08:03:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003953 RMS 0.000002664 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.60D+00 RLast= 2.87D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12566 R2 0.11437 1.17389 A1 -0.00645 -0.01563 0.07167 Eigenvalues --- 0.07091 0.11386 1.18646 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70177 0.00000 0.00000 0.00001 0.00001 3.70178 R2 2.23585 0.00000 0.00000 0.00000 0.00000 2.23584 A1 2.44659 0.00000 0.00000 -0.00005 -0.00005 2.44654 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.209403D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:38 2008, MaxMem= 1468006400 cpu: 0.1 (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 0.000092 0.000000 0.000235 2 6 0 -0.000151 0.000000 1.959132 3 8 0 0.757466 0.000000 2.867911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958897 0.000000 3 O 2.966005 1.183158 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): 224.4069964 3.8887439 3.8225038 Leave Link 202 at Mon Jun 2 08:03:38 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 79.3833447368 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= 4 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 Mon Jun 2 08:03:39 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:39 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:40 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 Mon Jun 2 08:03:40 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= -309.419862926990 DIIS: error= 3.10D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862926990 IErMin= 1 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.70D-05 OVMax= 1.24D-05 Cycle 2 Pass 1 IDiag 1: E= -309.419862928082 Delta-E= -0.000000001092 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862928082 IErMin= 2 ErrMin= 6.77D-07 ErrMax= 6.77D-07 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-01 0.108D+01 Coeff: -0.784D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.07D-06 DE=-1.09D-09 OVMax= 3.78D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862928085 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419862928085 IErMin= 3 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 7.02D-11 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.690D+00 0.369D+00 Coeff: -0.589D-01 0.690D+00 0.369D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.67D-06 DE=-3.01D-12 OVMax= 4.06D-06 Cycle 4 Pass 1 IDiag 1: E= -309.419862928100 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862928100 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.218D+00 0.287D+00 0.515D+00 Coeff: -0.197D-01 0.218D+00 0.287D+00 0.515D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=4.66D-07 DE=-1.49D-11 OVMax= 6.40D-07 Cycle 5 Pass 1 IDiag 1: E= -309.419862928103 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862928103 IErMin= 5 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.121D-01 0.135D+00 0.357D+00 0.520D+00 Coeff: 0.108D-03-0.121D-01 0.135D+00 0.357D+00 0.520D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.14D-07 DE=-2.50D-12 OVMax= 2.93D-07 Cycle 6 Pass 1 IDiag 1: E= -309.419862928103 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419862928103 IErMin= 6 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.234D-01 0.591D-01 0.175D+00 0.285D+00 0.504D+00 Coeff: 0.134D-02-0.234D-01 0.591D-01 0.175D+00 0.285D+00 0.504D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=1.14D-07 DE=-5.68D-13 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 6 cycles Convg = 0.8053D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439923951D+02 PE=-9.048437423168D+02 EE= 2.757965422568D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:41 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:42 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:44 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19921132D-01-4.27305004D-13-3.08801634D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007548 0.000000000 -0.000002629 2 6 -0.000003933 0.000000000 -0.000001768 3 8 -0.000003615 0.000000000 0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007548 RMS 0.000003573 Leave Link 716 at Mon Jun 2 08:03:45 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002976 RMS 0.000001959 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.20D+00 RLast= 5.63D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10462 R2 0.13328 1.36883 A1 0.01448 0.03051 0.06080 Eigenvalues --- 0.05636 0.09440 1.38349 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.22704. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70178 0.00000 0.00000 0.00001 0.00001 3.70179 R2 2.23584 0.00000 0.00000 0.00000 0.00000 2.23585 A1 2.44654 0.00000 -0.00001 0.00000 -0.00002 2.44652 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.793333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:45 2008, MaxMem= 1468006400 cpu: 0.2 (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 0.000094 0.000000 0.000232 2 6 0 -0.000157 0.000000 1.959137 3 8 0 0.757470 0.000000 2.867909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958905 0.000000 3 O 2.966005 1.183159 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): 224.3972251 3.8887381 3.8224954 Leave Link 202 at Mon Jun 2 08:03:45 2008, MaxMem= 1468006400 cpu: 0.7 (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 79.3832068497 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= 4 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 Mon Jun 2 08:03:46 2008, MaxMem= 1468006400 cpu: 0.3 (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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:46 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:47 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 Mon Jun 2 08:03:47 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= -309.419862928033 DIIS: error= 9.55D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862928033 IErMin= 1 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=4.68D-06 OVMax= 3.64D-06 Cycle 2 Pass 1 IDiag 1: E= -309.419862928125 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862928125 IErMin= 2 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.103D+01 Coeff: -0.291D-01 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=1.31D-06 DE=-9.17D-11 OVMax= 2.17D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862928120 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862928125 IErMin= 2 ErrMin= 2.01D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 7.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-01 0.743D+00 0.316D+00 Coeff: -0.592D-01 0.743D+00 0.316D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=7.12D-07 DE= 4.49D-12 OVMax= 1.07D-06 Cycle 4 Pass 1 IDiag 1: E= -309.419862928127 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862928127 IErMin= 4 ErrMin= 8.20D-08 ErrMax= 8.20D-08 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 7.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.188D+00 0.144D+00 0.687D+00 Coeff: -0.195D-01 0.188D+00 0.144D+00 0.687D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.26D-07 DE=-6.76D-12 OVMax= 1.89D-07 Cycle 5 Pass 1 IDiag 1: E= -309.419862928127 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862928127 IErMin= 5 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 5.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.225D-01 0.659D-01 0.496D+00 0.420D+00 Coeff: -0.395D-02 0.225D-01 0.659D-01 0.496D+00 0.420D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=9.30D-08 DE=-5.68D-14 OVMax= 1.11D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 5 cycles Convg = 0.6399D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439967152D+02 PE=-9.048434927644D+02 EE= 2.757964262713D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:49 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:50 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:52 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19915980D-01-4.46541601D-13-3.08811762D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007378 0.000000000 -0.000001703 2 6 -0.000003022 0.000000000 -0.000002260 3 8 -0.000004356 0.000000000 0.000003963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007378 RMS 0.000003436 Leave Link 716 at Mon Jun 2 08:03:52 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002169 RMS 0.000001292 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.32D+00 RLast= 2.11D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.07980 R2 0.05136 1.22660 A1 0.02031 0.08429 0.06872 Eigenvalues --- 0.05190 0.08812 1.23511 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70179 0.00000 0.00000 0.00001 0.00001 3.70180 R2 2.23585 0.00000 0.00000 0.00000 0.00000 2.23585 A1 2.44652 0.00000 0.00000 -0.00001 -0.00001 2.44652 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.011374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:03:52 2008, MaxMem= 1468006400 cpu: 0.2 (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 0.000095 0.000000 0.000230 2 6 0 -0.000159 0.000000 1.959139 3 8 0 0.757471 0.000000 2.867909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958909 0.000000 3 O 2.966007 1.183160 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): 224.3936823 3.8887316 3.8224881 Leave Link 202 at Mon Jun 2 08:03:53 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 79.3831137603 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= 4 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 Mon Jun 2 08:03:53 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:03:53 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:03:54 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 Mon Jun 2 08:03:54 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= -309.419862928120 DIIS: error= 3.96D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862928120 IErMin= 1 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.69D-06 OVMax= 1.21D-06 Cycle 2 Pass 1 IDiag 1: E= -309.419862928131 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862928131 IErMin= 2 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-01 0.947D+00 Coeff: 0.534D-01 0.947D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=7.43D-07 DE=-1.11D-11 OVMax= 1.39D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862928130 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862928131 IErMin= 2 ErrMin= 1.05D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 8.20D-12 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.710D+00 0.331D+00 Coeff: -0.418D-01 0.710D+00 0.331D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.61D-07 DE= 1.14D-12 OVMax= 6.75D-07 Cycle 4 Pass 1 IDiag 1: E= -309.419862928131 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862928131 IErMin= 4 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.310D+00 0.199D+00 0.520D+00 Coeff: -0.291D-01 0.310D+00 0.199D+00 0.520D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=6.89D-08 DE=-1.59D-12 OVMax= 8.48D-08 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 4 cycles Convg = 0.5806D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439966323D+02 PE=-9.048433239466D+02 EE= 2.757963506259D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:03:55 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jun 2 08:03:56 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:03:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first 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 Mon Jun 2 08:03:58 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19915221D-01-4.67797090D-13-3.08819479D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007344 0.000000000 -0.000001202 2 6 -0.000001914 0.000000000 -0.000001567 3 8 -0.000005430 0.000000000 0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007344 RMS 0.000003311 Leave Link 716 at Mon Jun 2 08:03:59 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000564 RMS 0.000000330 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.06D+00 RLast= 8.78D-06 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.07833 R2 0.01412 0.97594 A1 0.01393 0.05404 0.06504 Eigenvalues --- 0.05458 0.08535 0.97938 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70180 0.00000 0.00000 0.00000 0.00000 3.70180 R2 2.23585 0.00000 0.00000 0.00000 0.00000 2.23585 A1 2.44652 0.00000 0.00000 0.00000 0.00000 2.44652 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.881377D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9589 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1832 -DE/DX = 0.0 ! ! A1 A(1,2,3) 140.175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.000 Angstoms. Leave Link 103 at Mon Jun 2 08:03:59 2008, MaxMem= 1468006400 cpu: 0.9 (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 0.000095 0.000000 0.000230 2 6 0 -0.000159 0.000000 1.959139 3 8 0 0.757471 0.000000 2.867909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958909 0.000000 3 O 2.966007 1.183160 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): 224.3936823 3.8887316 3.8224881 Leave Link 202 at Mon Jun 2 08:04:00 2008, MaxMem= 1468006400 cpu: 0.6 (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 -- -19.25100 -10.33426 -4.32365 -2.83606 -2.82893 Alpha occ. eigenvalues -- -2.82728 -1.16370 -0.57547 -0.47973 -0.46393 Alpha occ. eigenvalues -- -0.44257 -0.30731 -0.30705 -0.30084 -0.30076 Alpha occ. eigenvalues -- -0.29205 -0.17629 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01071 0.00289 0.02573 Alpha virt. eigenvalues -- 0.07963 0.08900 0.10528 0.18122 0.29563 Alpha virt. eigenvalues -- 0.31829 0.48250 0.62454 0.65232 0.68556 Alpha virt. eigenvalues -- 0.71026 0.77891 0.78039 0.87447 0.88661 Alpha virt. eigenvalues -- 1.02135 1.64840 2.53291 Beta occ. eigenvalues -- -19.24784 -10.33008 -4.32279 -2.83638 -2.82827 Beta occ. eigenvalues -- -2.82648 -1.15714 -0.56671 -0.46575 -0.46046 Beta occ. eigenvalues -- -0.42554 -0.30485 -0.30386 -0.29853 -0.29848 Beta occ. eigenvalues -- -0.28761 Beta virt. eigenvalues -- -0.10366 -0.07276 -0.05359 0.00162 0.00991 Beta virt. eigenvalues -- 0.03032 0.08766 0.10022 0.11798 0.18910 Beta virt. eigenvalues -- 0.30611 0.32130 0.49324 0.62865 0.65673 Beta virt. eigenvalues -- 0.68856 0.72039 0.79271 0.79420 0.88608 Beta virt. eigenvalues -- 0.89973 1.03466 1.65308 2.54233 Alpha Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.30731 -0.30705 -0.30084 -0.30076 -0.29205 1 1 Cu 1S 0.00108 0.00000 0.00032 0.00000 -0.00103 2 2S 0.01358 0.00000 -0.01586 0.00000 -0.14609 3 3S -0.00129 0.00000 -0.00686 0.00000 -0.10003 4 4PX -0.00008 0.00000 0.00034 0.00000 -0.00410 5 4PY 0.00000 -0.00141 0.00000 0.00092 0.00000 6 4PZ -0.00354 0.00000 0.00319 0.00000 0.02328 7 5PX -0.01148 0.00000 0.00557 0.00000 0.01059 8 5PY 0.00000 -0.00188 0.00000 0.00248 0.00000 9 5PZ 0.01062 0.00000 -0.00741 0.00000 -0.06332 10 6PX -0.00821 0.00000 0.00181 0.00000 -0.00119 11 6PY 0.00000 -0.01008 0.00000 0.00229 0.00000 12 6PZ -0.00205 0.00000 -0.00092 0.00000 -0.01743 13 7D 0 0.08136 0.00000 0.04894 0.00000 0.80507 14 7D+1 0.82960 0.00000 -0.20010 0.00000 -0.07820 15 7D-1 0.00000 0.82968 0.00000 -0.20092 0.00000 16 7D+2 0.19931 0.00000 0.84932 0.00000 -0.07069 17 7D-2 0.00000 0.20672 0.00000 0.85051 0.00000 18 8D 0 0.03033 0.00000 0.01575 0.00000 0.26952 19 8D+1 0.27638 0.00000 -0.06598 0.00000 -0.02367 20 8D-1 0.00000 0.27951 0.00000 -0.06730 0.00000 21 8D+2 0.06542 0.00000 0.28017 0.00000 -0.02334 22 8D-2 0.00000 0.06797 0.00000 0.28054 0.00000 23 2 C 1S -0.00220 0.00000 0.00330 0.00000 0.03674 24 2S -0.00162 0.00000 -0.00509 0.00000 -0.07943 25 3S 0.03142 0.00000 -0.02249 0.00000 -0.13285 26 4PX 0.02542 0.00000 -0.00274 0.00000 0.12157 27 4PY 0.00000 0.04265 0.00000 -0.01569 0.00000 28 4PZ -0.03200 0.00000 0.01399 0.00000 0.05082 29 5PX 0.05533 0.00000 -0.01780 0.00000 0.02208 30 5PY 0.00000 0.05044 0.00000 -0.01717 0.00000 31 5PZ 0.00697 0.00000 0.00078 0.00000 0.00656 32 3 O 1S 0.00223 0.00000 -0.00105 0.00000 -0.00725 33 2S -0.00386 0.00000 0.00103 0.00000 0.02205 34 3S -0.03096 0.00000 0.01447 0.00000 0.02282 35 4PX -0.07602 0.00000 0.00670 0.00000 -0.11220 36 4PY 0.00000 -0.12878 0.00000 0.02775 0.00000 37 4PZ 0.10934 0.00000 -0.02538 0.00000 -0.01694 38 5PX -0.04500 0.00000 0.00900 0.00000 -0.04407 39 5PY 0.00000 -0.07735 0.00000 0.02215 0.00000 40 5PZ 0.05184 0.00000 -0.01586 0.00000 0.00456 17 18 19 20 21 O V V V V EIGENVALUES -- -0.17629 -0.07996 -0.07858 -0.01071 0.00289 1 1 Cu 1S 0.02566 0.00000 0.00575 -0.00461 0.00000 2 2S 0.47864 0.00000 0.10752 -0.04437 0.00000 3 3S 0.34111 0.00000 0.41038 0.18669 0.00000 4 4PX -0.02117 0.00000 0.04375 -0.08446 0.00000 5 4PY 0.00000 -0.07350 0.00000 0.00000 -0.05609 6 4PZ 0.03469 0.00000 0.09033 0.02666 0.00000 7 5PX 0.08034 0.00000 -0.17972 0.48182 0.00000 8 5PY 0.00000 0.32781 0.00000 0.00000 0.32862 9 5PZ -0.23068 0.00000 -0.31905 -0.04608 0.00000 10 6PX 0.00324 0.00000 -0.06359 0.63475 0.00000 11 6PY 0.00000 0.10662 0.00000 0.00000 0.76197 12 6PZ -0.03384 0.00000 -0.04616 0.05941 0.00000 13 7D 0 0.05371 0.00000 0.15481 0.03776 0.00000 14 7D+1 -0.09236 0.00000 0.11074 0.04727 0.00000 15 7D-1 0.00000 -0.16544 0.00000 0.00000 0.10036 16 7D+2 0.00491 0.00000 -0.00633 -0.00270 0.00000 17 7D-2 0.00000 0.00467 0.00000 0.00000 -0.00351 18 8D 0 0.01690 0.00000 0.05096 0.01575 0.00000 19 8D+1 -0.02035 0.00000 0.02593 0.00964 0.00000 20 8D-1 0.00000 -0.03334 0.00000 0.00000 0.01432 21 8D+2 0.00015 0.00000 -0.00062 0.00063 0.00000 22 8D-2 0.00000 0.00047 0.00000 0.00000 0.00091 23 2 C 1S 0.05232 0.00000 0.01588 -0.00898 0.00000 24 2S -0.13249 0.00000 -0.03415 0.01909 0.00000 25 3S -0.23359 0.00000 -0.04694 0.05600 0.00000 26 4PX 0.30780 0.00000 -0.38750 -0.19395 0.00000 27 4PY 0.00000 0.56073 0.00000 0.00000 -0.39430 28 4PZ -0.07560 0.00000 0.37144 0.16493 0.00000 29 5PX 0.13688 0.00000 -0.25082 -0.15556 0.00000 30 5PY 0.00000 0.33487 0.00000 0.00000 -0.32441 31 5PZ -0.15438 0.00000 0.20937 0.18864 0.00000 32 3 O 1S -0.00853 0.00000 -0.00446 0.01863 0.00000 33 2S 0.01940 0.00000 0.01110 -0.05064 0.00000 34 3S 0.06201 0.00000 0.02455 -0.11545 0.00000 35 4PX -0.25942 0.00000 0.26437 0.08914 0.00000 36 4PY 0.00000 -0.42910 0.00000 0.00000 0.17666 37 4PZ 0.12289 0.00000 -0.25976 -0.03163 0.00000 38 5PX -0.17238 0.00000 0.21087 0.08439 0.00000 39 5PY 0.00000 -0.31966 0.00000 0.00000 0.17639 40 5PZ 0.10330 0.00000 -0.20147 -0.06419 0.00000 22 V EIGENVALUES -- 0.02573 1 1 Cu 1S -0.00349 2 2S 0.08546 3 3S 0.33273 4 4PX -0.00270 5 4PY 0.00000 6 4PZ 0.00932 7 5PX 0.03782 8 5PY 0.00000 9 5PZ -0.08421 10 6PX -0.13230 11 6PY 0.00000 12 6PZ 1.13008 13 7D 0 0.11128 14 7D+1 -0.01434 15 7D-1 0.00000 16 7D+2 0.00023 17 7D-2 0.00000 18 8D 0 0.01898 19 8D+1 0.00279 20 8D-1 0.00000 21 8D+2 -0.00058 22 8D-2 0.00000 23 2 C 1S 0.04473 24 2S -0.11136 25 3S -0.43616 26 4PX 0.06375 27 4PY 0.00000 28 4PZ 0.10583 29 5PX 0.01927 30 5PY 0.00000 31 5PZ 0.02796 32 3 O 1S 0.01972 33 2S -0.05447 34 3S -0.09709 35 4PX -0.02655 36 4PY 0.00000 37 4PZ -0.05327 38 5PX -0.05152 39 5PY 0.00000 40 5PZ -0.06779 Beta Molecular Orbital Coefficients. 12 13 14 15 16 O O O O O EIGENVALUES -- -0.30485 -0.30386 -0.29853 -0.29848 -0.28761 1 1 Cu 1S 0.00000 0.00372 0.00000 -0.00032 -0.00150 2 2S 0.00000 0.00545 0.00000 -0.00976 -0.16179 3 3S 0.00000 -0.00628 0.00000 -0.00254 -0.09988 4 4PX 0.00000 -0.00147 0.00000 0.00152 -0.00442 5 4PY -0.00269 0.00000 0.00178 0.00000 0.00000 6 4PZ 0.00000 0.00284 0.00000 0.00085 0.02646 7 5PX 0.00000 -0.00115 0.00000 -0.00198 0.01742 8 5PY 0.00627 0.00000 -0.00417 0.00000 0.00000 9 5PZ 0.00000 -0.01174 0.00000 0.00067 -0.06650 10 6PX 0.00000 -0.00943 0.00000 0.00286 0.00006 11 6PY -0.01114 0.00000 0.00250 0.00000 0.00000 12 6PZ 0.00000 -0.00136 0.00000 -0.00065 -0.01848 13 7D 0 0.00000 0.16865 0.00000 0.00092 0.79380 14 7D+1 0.00000 0.82114 0.00000 -0.19472 -0.17054 15 7D-1 0.84508 0.00000 -0.14555 0.00000 0.00000 16 7D+2 0.00000 0.19423 0.00000 0.85555 -0.04146 17 7D-2 0.14908 0.00000 0.86558 0.00000 0.00000 18 8D 0 0.00000 0.05633 0.00000 0.00023 0.25618 19 8D+1 0.00000 0.26761 0.00000 -0.06199 -0.05358 20 8D-1 0.27773 0.00000 -0.04655 0.00000 0.00000 21 8D+2 0.00000 0.06321 0.00000 0.27582 -0.01316 22 8D-2 0.04873 0.00000 0.27906 0.00000 0.00000 23 2 C 1S 0.00000 0.00420 0.00000 0.00040 0.03949 24 2S 0.00000 -0.01434 0.00000 0.00101 -0.08116 25 3S 0.00000 0.00988 0.00000 -0.01279 -0.14343 26 4PX 0.00000 0.03007 0.00000 -0.00864 0.09850 27 4PY 0.04322 0.00000 -0.01244 0.00000 0.00000 28 4PZ 0.00000 -0.00491 0.00000 0.00608 0.08057 29 5PX 0.00000 0.05019 0.00000 -0.01713 0.00569 30 5PY 0.04959 0.00000 -0.01292 0.00000 0.00000 31 5PZ 0.00000 0.00951 0.00000 0.00028 0.01399 32 3 O 1S 0.00000 0.00148 0.00000 -0.00062 -0.00782 33 2S 0.00000 -0.00203 0.00000 -0.00019 0.02352 34 3S 0.00000 -0.02736 0.00000 0.01275 0.02679 35 4PX 0.00000 -0.08712 0.00000 0.01375 -0.08136 36 4PY -0.12892 0.00000 0.01947 0.00000 0.00000 37 4PZ 0.00000 0.09798 0.00000 -0.02267 -0.05334 38 5PX 0.00000 -0.04854 0.00000 0.01151 -0.02483 39 5PY -0.07785 0.00000 0.01693 0.00000 0.00000 40 5PZ 0.00000 0.04844 0.00000 -0.01554 -0.01457 17 18 19 20 21 V V V V V EIGENVALUES -- -0.10366 -0.07276 -0.05359 0.00162 0.00991 1 1 Cu 1S 0.01917 0.00000 0.00091 -0.00624 0.00000 2 2S 0.45638 0.00000 0.08286 -0.02852 0.00000 3 3S 0.42086 0.00000 0.44373 0.29712 0.00000 4 4PX -0.01671 0.00000 0.05714 -0.06358 0.00000 5 4PY 0.00000 -0.06977 0.00000 0.00000 -0.04528 6 4PZ 0.03918 0.00000 0.07414 0.03299 0.00000 7 5PX 0.04840 0.00000 -0.24687 0.33189 0.00000 8 5PY 0.00000 0.29412 0.00000 0.00000 0.22754 9 5PZ -0.18879 0.00000 -0.19243 -0.03998 0.00000 10 6PX 0.01196 0.00000 -0.14453 0.71305 0.00000 11 6PY 0.00000 0.11826 0.00000 0.00000 0.84071 12 6PZ -0.08838 0.00000 -0.03349 0.13226 0.00000 13 7D 0 0.08643 0.00000 0.13965 0.05688 0.00000 14 7D+1 -0.09806 0.00000 0.09673 0.04658 0.00000 15 7D-1 0.00000 -0.17124 0.00000 0.00000 0.08843 16 7D+2 0.00561 0.00000 -0.00776 0.00046 0.00000 17 7D-2 0.00000 0.00791 0.00000 0.00000 -0.00037 18 8D 0 0.02756 0.00000 0.04457 0.02228 0.00000 19 8D+1 -0.02033 0.00000 0.01881 0.01136 0.00000 20 8D-1 0.00000 -0.03060 0.00000 0.00000 0.01344 21 8D+2 -0.00027 0.00000 0.00084 -0.00070 0.00000 22 8D-2 0.00000 -0.00079 0.00000 0.00000 -0.00023 23 2 C 1S 0.05695 0.00000 0.01362 -0.00533 0.00000 24 2S -0.12690 0.00000 -0.03005 0.00654 0.00000 25 3S -0.29796 0.00000 -0.11240 -0.00078 0.00000 26 4PX 0.27788 0.00000 -0.37785 -0.23439 0.00000 27 4PY 0.00000 0.56372 0.00000 0.00000 -0.37662 28 4PZ -0.04380 0.00000 0.33739 0.20500 0.00000 29 5PX 0.14450 0.00000 -0.26681 -0.17504 0.00000 30 5PY 0.00000 0.35579 0.00000 0.00000 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0.00000 31 32 33 34 35 31 5PZ 0.00644 32 3 O 1S 0.00029 1.05908 33 2S 0.00223 -0.12947 0.30163 34 3S 0.01286 -0.12182 0.25892 0.25871 35 4PX -0.00134 -0.01335 0.02642 0.09368 0.39457 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.04064 -0.01358 0.02269 0.11155 0.00948 38 5PX -0.00444 -0.01303 0.03148 0.04026 0.12715 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01069 -0.01424 0.03287 0.04607 -0.03245 36 37 38 39 40 36 4PY 0.40388 37 4PZ 0.00000 0.42525 38 5PX 0.00000 -0.04022 0.04771 39 5PY 0.16213 0.00000 0.00000 0.06588 40 5PZ 0.00000 0.12350 -0.02092 0.00000 0.04265 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00870 2 2S -0.00581 0.33733 3 3S 0.00090 0.14299 0.14065 4 4PX 0.00000 0.00000 0.00000 1.99188 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99139 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00436 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00467 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00038 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00123 0.00086 0.00000 0.00000 24 2S -0.00016 0.01470 -0.01267 0.00000 0.00000 25 3S -0.00128 0.02611 -0.02769 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00036 0.03625 0.00522 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00026 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00020 31 5PZ 0.00152 0.03969 0.01721 0.00000 0.00000 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00042 0.00122 0.00000 0.00000 34 3S 0.00000 0.00069 0.00786 0.00000 0.00000 35 4PX 0.00000 0.00026 0.00039 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00281 -0.00324 0.00000 0.00000 38 5PX 0.00002 0.00264 0.00218 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01026 -0.00841 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00083 7 5PX 0.00000 0.00912 8 5PY 0.00000 0.00000 0.00080 9 5PZ 0.00012 0.00000 0.00000 0.07252 10 6PX 0.00000 -0.00004 0.00000 0.00000 0.00039 11 6PY 0.00000 0.00000 -0.00011 0.00000 0.00000 12 6PZ -0.00025 0.00000 0.00000 0.00591 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00274 0.00000 24 2S -0.00071 0.00000 0.00000 0.03538 0.00000 25 3S -0.00299 0.00000 0.00000 0.07902 0.00000 26 4PX 0.00000 0.00804 0.00000 0.00000 -0.00003 27 4PY 0.00000 0.00000 0.00108 0.00000 0.00000 28 4PZ -0.00207 0.00000 0.00000 0.00703 0.00000 29 5PX 0.00000 0.00556 0.00000 0.00000 0.00005 30 5PY 0.00000 0.00000 0.00070 0.00000 0.00000 31 5PZ 0.00113 0.00000 0.00000 -0.00532 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 -0.00004 0.00000 -0.00093 0.00023 34 3S 0.00001 -0.00030 0.00000 -0.00349 0.00064 35 4PX 0.00000 -0.00033 0.00000 -0.00214 0.00018 36 4PY 0.00000 0.00000 0.00018 0.00000 0.00000 37 4PZ 0.00000 0.00063 0.00000 -0.00031 -0.00003 38 5PX 0.00005 -0.00100 0.00000 -0.00503 0.00033 39 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 40 5PZ -0.00014 0.00025 0.00000 0.00413 -0.00003 11 12 13 14 15 11 6PY 0.00038 12 6PZ 0.00000 0.00294 13 7D 0 0.00000 0.00000 1.45206 14 7D+1 0.00000 0.00000 0.00000 1.49825 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47374 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.14261 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14659 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14589 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00220 0.00007 0.00000 0.00000 25 3S 0.00000 0.00125 -0.00075 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00065 0.00000 27 4PY 0.00034 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00006 0.00425 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00205 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00235 31 5PZ 0.00000 0.00141 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00395 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 36 4PY 0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00042 0.00014 -0.00001 0.00000 39 5PY 0.00066 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 -0.00010 -0.00022 -0.00019 0.00000 16 17 18 19 20 16 7D+2 1.53753 17 7D-2 0.00000 1.53759 18 8D 0 0.00000 0.00000 0.15897 19 8D+1 0.00000 0.00000 0.00000 0.16191 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16288 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14935 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 24 2S 0.00000 0.00000 0.00464 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00056 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00736 28 4PZ 0.00000 0.00000 0.00833 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00798 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00864 31 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00008 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00062 -0.00060 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00030 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00133 -0.00028 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00155 40 5PZ 0.00000 0.00000 -0.00180 -0.00125 0.00000 21 22 23 24 25 21 8D+2 0.16358 22 8D-2 0.00000 0.16359 23 2 C 1S 0.00000 0.00000 2.09286 24 2S 0.00000 0.00000 -0.04999 0.51173 25 3S 0.00000 0.00000 -0.03591 0.32874 0.45732 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 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 0.00001 0.00000 0.00224 -0.04749 -0.05864 35 4PX 0.00000 0.00000 -0.00202 0.03106 -0.00602 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00293 0.04492 -0.00059 38 5PX 0.00002 0.00000 -0.00097 0.00825 -0.01054 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00126 0.01374 -0.00042 26 27 28 29 30 26 4PX 0.52530 27 4PY 0.00000 0.32270 28 4PZ 0.00000 0.00000 0.54943 29 5PX 0.04204 0.00000 0.00000 0.03808 30 5PY 0.00000 0.03558 0.00000 0.00000 0.01727 31 5PZ 0.00000 0.00000 0.01264 0.00000 0.00000 32 3 O 1S -0.00197 0.00000 -0.00285 0.00002 0.00000 33 2S 0.02500 0.00000 0.03582 0.00117 0.00000 34 3S 0.00347 0.00000 0.00129 0.00877 0.00000 35 4PX 0.00010 0.00000 0.10940 0.00450 0.00000 36 4PY 0.00000 0.07576 0.00000 0.00000 0.01471 37 4PZ 0.11039 0.00000 0.02033 -0.00125 0.00000 38 5PX 0.00435 0.00000 0.03006 -0.00035 0.00000 39 5PY 0.00000 0.07029 0.00000 0.00000 0.01761 40 5PZ 0.03076 0.00000 -0.00058 -0.00158 0.00000 31 32 33 34 35 31 5PZ 0.03642 32 3 O 1S 0.00014 2.11843 33 2S 0.00025 -0.07095 0.60670 34 3S 0.00730 -0.04481 0.41134 0.52260 35 4PX -0.00324 0.00000 0.00000 0.00000 0.86772 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00465 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00392 0.00000 0.00000 0.00000 0.15008 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00192 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80518 37 4PZ 0.00000 0.86164 38 5PX 0.00000 0.00000 0.12171 39 5PY 0.16266 0.00000 0.00000 0.12999 40 5PZ 0.00000 0.12847 0.00000 0.00000 0.09229 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58015 0.45262 0.12753 0.32509 3 3S 0.26738 0.23862 0.02875 0.20987 4 4PX 1.99548 0.99773 0.99775 -0.00003 5 4PY 1.99543 0.99768 0.99775 -0.00008 6 4PZ 1.99598 0.99795 0.99803 -0.00009 7 5PX 0.02624 0.01961 0.00663 0.01298 8 5PY 0.00773 0.00381 0.00393 -0.00012 9 5PZ 0.18418 0.13402 0.05016 0.08386 10 6PX 0.00131 0.00077 0.00053 0.00024 11 6PY 0.00109 0.00054 0.00054 0.00000 12 6PZ 0.01322 0.01186 0.00136 0.01049 13 7D 0 1.59822 0.79568 0.80254 -0.00686 14 7D+1 1.64731 0.82454 0.82277 0.00177 15 7D-1 1.62318 0.80888 0.81430 -0.00542 16 7D+2 1.68688 0.84134 0.84553 -0.00419 17 7D-2 1.68694 0.84137 0.84557 -0.00420 18 8D 0 0.31385 0.15920 0.15465 0.00455 19 8D+1 0.31862 0.16106 0.15755 0.00351 20 8D-1 0.32310 0.16396 0.15914 0.00482 21 8D+2 0.31299 0.15860 0.15438 0.00422 22 8D-2 0.31297 0.15860 0.15437 0.00422 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88191 0.45605 0.42586 0.03018 25 3S 0.72875 0.37484 0.35391 0.02093 26 4PX 0.75252 0.44571 0.30680 0.13891 27 4PY 0.51441 0.26062 0.25379 0.00683 28 4PZ 0.81414 0.40177 0.41237 -0.01060 29 5PX 0.10681 0.06986 0.03694 0.03292 30 5PY 0.09658 0.04865 0.04793 0.00072 31 5PZ 0.11188 0.08318 0.02871 0.05447 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99258 0.49798 0.49459 0.00339 34 3S 0.81545 0.40641 0.40904 -0.00263 35 4PX 1.15000 0.61365 0.53634 0.07731 36 4PY 1.05864 0.52759 0.53105 -0.00346 37 4PZ 1.15916 0.58586 0.57330 0.01256 38 5PX 0.29864 0.14558 0.15305 -0.00747 39 5PY 0.37994 0.18831 0.19163 -0.00332 40 5PZ 0.24528 0.12495 0.12033 0.00461 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638583 0.273080 -0.015959 2 C 0.273080 5.217329 0.514994 3 O -0.015959 0.514994 7.599855 Mulliken atomic charges: 1 1 Cu 0.104295 2 C -0.005404 3 O -0.098891 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104295 2 C -0.005404 3 O -0.098891 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649192 -0.000139 -0.004447 2 C -0.000139 0.366522 -0.091981 3 O -0.004447 -0.091981 0.177418 Mulliken atomic spin densities: 1 1 Cu 0.644606 2 C 0.274403 3 O 0.080990 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 391.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8131 Y= 0.0000 Z= -0.7849 Tot= 1.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2602 YY= -23.7024 ZZ= -29.4145 XY= 0.0000 XZ= -1.3368 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8655 YY= 2.4233 ZZ= -3.2888 XY= 0.0000 XZ= -1.3368 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6891 YYY= 0.0000 ZZZ= -91.2822 XYY= -4.2892 XXY= 0.0000 XXZ= -27.6627 XZZ= -10.8360 YZZ= 0.0000 YYZ= -23.7303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9537 YYYY= -29.0167 ZZZZ= -476.1447 XXXY= 0.0000 XXXZ= -34.2995 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3810 ZZZY= 0.0000 XXYY= -12.8579 XXZZ= -85.7331 YYZZ= -71.7820 XXYZ= 0.0000 YYXZ= -10.5952 ZZXY= 0.0000 N-N= 7.938311376026D+01 E-N=-9.048433201451D+02 KE= 2.402439966323D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.30731 9.01939 13 O -0.30705 8.97701 14 O -0.30084 9.29173 15 O -0.30076 9.29172 16 O -0.29205 8.16556 17 O -0.17629 1.02602 18 V -0.07996 1.75664 19 V -0.07858 1.66810 20 V -0.01071 0.36866 21 V 0.00289 0.62696 22 V 0.02573 0.36661 Orbital energies and kinetic energies (beta): 1 2 12 O -0.30485 9.03117 13 O -0.30386 9.07758 14 O -0.29853 9.36024 15 O -0.29848 9.35510 16 O -0.28761 8.16535 17 V -0.10366 0.98431 18 V -0.07276 1.78399 19 V -0.05359 1.51745 20 V 0.00162 0.45621 21 V 0.00991 0.54073 22 V 0.03032 0.35084 Total kinetic energy from orbitals= 2.402439966323D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07290 0.02601 0.02432 2 C(13) 0.17531 197.07897 70.32267 65.73847 3 O(17) 0.03436 -20.82932 -7.43242 -6.94791 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079376 0.048878 -0.128254 2 Atom 0.266958 -0.114254 -0.152704 3 Atom 0.445859 -0.294213 -0.151646 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.111347 0.000000 2 Atom 0.000000 -0.061655 0.000000 3 Atom 0.000000 -0.289957 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.014 -8.926 -8.344 -0.3988 0.0000 0.9170 1 Cu(63) Bbb 0.0489 6.920 2.469 2.308 0.0000 1.0000 0.0000 Bcc 0.1278 18.094 6.456 6.035 0.9170 0.0000 0.3988 Baa -0.1616 -21.682 -7.737 -7.232 0.1424 0.0000 0.9898 2 C(13) Bbb -0.1143 -15.332 -5.471 -5.114 0.0000 1.0000 0.0000 Bcc 0.2758 37.014 13.207 12.346 0.9898 0.0000 -0.1424 Baa -0.2942 21.289 7.596 7.101 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2692 19.481 6.951 6.498 0.3758 0.0000 0.9267 Bcc 0.5634 -40.770 -14.548 -13.599 0.9267 0.0000 -0.3758 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:04:05 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=1.95890891 R2=1.18315954 A1=140.17499734 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Po p(Regular) Freq=Raman\\Cu1CONBOT\\0,2\Cu,0.000095162,0.,0.0002302319\C ,-0.0001591499,0.,1.9591391263\O,0.7574713686,0.,2.8679088898\\Version =IA64L-G03RevE.01\HF=-309.4198629\S2=0.754621\S2-1=0.\S2A=0.750006\RMS D=5.806e-09\RMSF=3.311e-06\Thermal=0.\Dipole=-0.3199152,0.,-0.3088195\ PG=CS [SG(C1Cu1O1)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Leave Link 9999 at Mon Jun 2 08:04:05 2008, MaxMem= 1468006400 cpu: 0.6 Job cpu time: 0 days 0 hours 0 minutes 39.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 08:04:05 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,32=2,38=6/2; 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; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,32=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=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Mon Jun 2 08:04:06 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- Cu1CONBOT --------- Redundant internal coordinates taken from checkpoint file: Cu1CONBOT.chk Charge = 0 Multiplicity = 2 Cu,0,0.000095162,0.,0.0002302319 C,0,-0.0001591499,0.,1.9591391263 O,0,0.7574713686,0.,2.8679088898 Recover connectivity data from disk. 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= -17.6900000 -3.6000000 -5.6000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 08:04:06 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9589 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1832 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 140.175 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 Mon Jun 2 08:04:06 2008, MaxMem= 1468006400 cpu: 0.2 (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 Mon Jun 2 08:04:07 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 0.000095 0.000000 0.000230 2 6 0 -0.000159 0.000000 1.959139 3 8 0 0.757471 0.000000 2.867909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.958909 0.000000 3 O 2.966007 1.183160 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): 224.3936823 3.8887316 3.8224881 Leave Link 202 at Mon Jun 2 08:04:07 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 79.3831137603 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= 4 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 Mon Jun 2 08:04:07 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:04:08 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:04:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu1CONBOT.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 08:04:08 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= -309.419862928132 DIIS: error= 2.10D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862928132 IErMin= 1 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 6.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=1.38D-07 OVMax= 1.66D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 1 cycles Convg = 0.8292D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439958965D+02 PE=-9.048433194093D+02 EE= 2.757963468244D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:04:10 2008, MaxMem= 1468006400 cpu: 2.7 (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 0.96324378D-01 Leave Link 801 at Mon Jun 2 08:04:10 2008, MaxMem= 1468006400 cpu: 0.2 (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 Mon Jun 2 08:04:11 2008, MaxMem= 1468006400 cpu: 1.8 (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 Mon Jun 2 08:04:11 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 Mon Jun 2 08:04:14 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. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 79 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 65.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:04:16 2008, MaxMem= 1468006400 cpu: 6.8 (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 -- -19.25100 -10.33426 -4.32365 -2.83606 -2.82893 Alpha occ. eigenvalues -- -2.82728 -1.16370 -0.57547 -0.47973 -0.46393 Alpha occ. eigenvalues -- -0.44257 -0.30731 -0.30705 -0.30084 -0.30076 Alpha occ. eigenvalues -- -0.29205 -0.17629 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01071 0.00289 0.02573 Alpha virt. eigenvalues -- 0.07963 0.08900 0.10528 0.18122 0.29563 Alpha virt. eigenvalues -- 0.31829 0.48250 0.62454 0.65232 0.68556 Alpha virt. eigenvalues -- 0.71026 0.77891 0.78039 0.87447 0.88661 Alpha virt. eigenvalues -- 1.02135 1.64840 2.53291 Beta occ. eigenvalues -- -19.24784 -10.33008 -4.32279 -2.83638 -2.82827 Beta occ. eigenvalues -- -2.82648 -1.15714 -0.56671 -0.46575 -0.46046 Beta occ. eigenvalues -- -0.42554 -0.30485 -0.30386 -0.29853 -0.29848 Beta occ. eigenvalues -- -0.28761 Beta virt. eigenvalues -- -0.10366 -0.07276 -0.05359 0.00162 0.00991 Beta virt. eigenvalues -- 0.03032 0.08766 0.10022 0.11798 0.18910 Beta virt. eigenvalues -- 0.30611 0.32130 0.49324 0.62865 0.65673 Beta virt. eigenvalues -- 0.68856 0.72039 0.79271 0.79420 0.88608 Beta virt. eigenvalues -- 0.89973 1.03466 1.65308 2.54233 Alpha Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.30731 -0.30705 -0.30084 -0.30076 -0.29205 1 1 Cu 1S 0.00108 0.00000 0.00032 0.00000 -0.00103 2 2S 0.01358 0.00000 -0.01586 0.00000 -0.14609 3 3S -0.00129 0.00000 -0.00686 0.00000 -0.10003 4 4PX -0.00008 0.00000 0.00034 0.00000 -0.00410 5 4PY 0.00000 -0.00141 0.00000 0.00092 0.00000 6 4PZ -0.00354 0.00000 0.00319 0.00000 0.02328 7 5PX -0.01148 0.00000 0.00557 0.00000 0.01059 8 5PY 0.00000 -0.00188 0.00000 0.00248 0.00000 9 5PZ 0.01062 0.00000 -0.00741 0.00000 -0.06332 10 6PX -0.00821 0.00000 0.00181 0.00000 -0.00119 11 6PY 0.00000 -0.01008 0.00000 0.00229 0.00000 12 6PZ -0.00205 0.00000 -0.00092 0.00000 -0.01743 13 7D 0 0.08136 0.00000 0.04894 0.00000 0.80507 14 7D+1 0.82960 0.00000 -0.20010 0.00000 -0.07820 15 7D-1 0.00000 0.82969 0.00000 -0.20092 0.00000 16 7D+2 0.19931 0.00000 0.84932 0.00000 -0.07069 17 7D-2 0.00000 0.20672 0.00000 0.85051 0.00000 18 8D 0 0.03033 0.00000 0.01575 0.00000 0.26952 19 8D+1 0.27638 0.00000 -0.06598 0.00000 -0.02367 20 8D-1 0.00000 0.27951 0.00000 -0.06730 0.00000 21 8D+2 0.06542 0.00000 0.28017 0.00000 -0.02334 22 8D-2 0.00000 0.06797 0.00000 0.28054 0.00000 23 2 C 1S -0.00220 0.00000 0.00330 0.00000 0.03674 24 2S -0.00162 0.00000 -0.00509 0.00000 -0.07943 25 3S 0.03142 0.00000 -0.02249 0.00000 -0.13285 26 4PX 0.02542 0.00000 -0.00274 0.00000 0.12157 27 4PY 0.00000 0.04265 0.00000 -0.01569 0.00000 28 4PZ -0.03200 0.00000 0.01399 0.00000 0.05082 29 5PX 0.05533 0.00000 -0.01780 0.00000 0.02208 30 5PY 0.00000 0.05044 0.00000 -0.01717 0.00000 31 5PZ 0.00697 0.00000 0.00078 0.00000 0.00656 32 3 O 1S 0.00223 0.00000 -0.00105 0.00000 -0.00725 33 2S -0.00386 0.00000 0.00103 0.00000 0.02205 34 3S -0.03096 0.00000 0.01447 0.00000 0.02282 35 4PX -0.07602 0.00000 0.00670 0.00000 -0.11220 36 4PY 0.00000 -0.12878 0.00000 0.02775 0.00000 37 4PZ 0.10934 0.00000 -0.02538 0.00000 -0.01694 38 5PX -0.04500 0.00000 0.00900 0.00000 -0.04407 39 5PY 0.00000 -0.07735 0.00000 0.02215 0.00000 40 5PZ 0.05184 0.00000 -0.01586 0.00000 0.00456 17 18 19 20 21 O V V V V EIGENVALUES -- -0.17629 -0.07996 -0.07858 -0.01071 0.00289 1 1 Cu 1S 0.02566 0.00000 0.00575 -0.00461 0.00000 2 2S 0.47864 0.00000 0.10752 -0.04437 0.00000 3 3S 0.34111 0.00000 0.41038 0.18669 0.00000 4 4PX -0.02117 0.00000 0.04375 -0.08446 0.00000 5 4PY 0.00000 -0.07350 0.00000 0.00000 -0.05609 6 4PZ 0.03469 0.00000 0.09033 0.02666 0.00000 7 5PX 0.08034 0.00000 -0.17972 0.48182 0.00000 8 5PY 0.00000 0.32781 0.00000 0.00000 0.32863 9 5PZ -0.23068 0.00000 -0.31905 -0.04608 0.00000 10 6PX 0.00324 0.00000 -0.06359 0.63475 0.00000 11 6PY 0.00000 0.10662 0.00000 0.00000 0.76197 12 6PZ -0.03384 0.00000 -0.04616 0.05941 0.00000 13 7D 0 0.05371 0.00000 0.15481 0.03776 0.00000 14 7D+1 -0.09236 0.00000 0.11074 0.04727 0.00000 15 7D-1 0.00000 -0.16544 0.00000 0.00000 0.10036 16 7D+2 0.00491 0.00000 -0.00633 -0.00270 0.00000 17 7D-2 0.00000 0.00467 0.00000 0.00000 -0.00351 18 8D 0 0.01690 0.00000 0.05096 0.01575 0.00000 19 8D+1 -0.02035 0.00000 0.02593 0.00964 0.00000 20 8D-1 0.00000 -0.03334 0.00000 0.00000 0.01432 21 8D+2 0.00015 0.00000 -0.00062 0.00063 0.00000 22 8D-2 0.00000 0.00047 0.00000 0.00000 0.00091 23 2 C 1S 0.05232 0.00000 0.01588 -0.00898 0.00000 24 2S -0.13249 0.00000 -0.03415 0.01909 0.00000 25 3S -0.23359 0.00000 -0.04694 0.05600 0.00000 26 4PX 0.30780 0.00000 -0.38750 -0.19395 0.00000 27 4PY 0.00000 0.56073 0.00000 0.00000 -0.39430 28 4PZ -0.07560 0.00000 0.37144 0.16493 0.00000 29 5PX 0.13688 0.00000 -0.25082 -0.15556 0.00000 30 5PY 0.00000 0.33487 0.00000 0.00000 -0.32441 31 5PZ -0.15438 0.00000 0.20937 0.18864 0.00000 32 3 O 1S -0.00853 0.00000 -0.00446 0.01863 0.00000 33 2S 0.01940 0.00000 0.01110 -0.05064 0.00000 34 3S 0.06201 0.00000 0.02455 -0.11545 0.00000 35 4PX -0.25942 0.00000 0.26437 0.08914 0.00000 36 4PY 0.00000 -0.42910 0.00000 0.00000 0.17666 37 4PZ 0.12289 0.00000 -0.25976 -0.03163 0.00000 38 5PX -0.17238 0.00000 0.21087 0.08439 0.00000 39 5PY 0.00000 -0.31966 0.00000 0.00000 0.17639 40 5PZ 0.10330 0.00000 -0.20147 -0.06419 0.00000 22 V EIGENVALUES -- 0.02573 1 1 Cu 1S -0.00349 2 2S 0.08546 3 3S 0.33273 4 4PX -0.00270 5 4PY 0.00000 6 4PZ 0.00932 7 5PX 0.03782 8 5PY 0.00000 9 5PZ -0.08421 10 6PX -0.13230 11 6PY 0.00000 12 6PZ 1.13008 13 7D 0 0.11128 14 7D+1 -0.01434 15 7D-1 0.00000 16 7D+2 0.00023 17 7D-2 0.00000 18 8D 0 0.01898 19 8D+1 0.00279 20 8D-1 0.00000 21 8D+2 -0.00058 22 8D-2 0.00000 23 2 C 1S 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0.00000 0.00000 1.45206 14 7D+1 0.00000 0.00000 0.00000 1.49825 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47374 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.14261 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14659 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14589 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00220 0.00007 0.00000 0.00000 25 3S 0.00000 0.00125 -0.00075 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00065 0.00000 27 4PY 0.00034 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00006 0.00425 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00205 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00235 31 5PZ 0.00000 0.00141 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00395 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 36 4PY 0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00042 0.00014 -0.00001 0.00000 39 5PY 0.00066 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 -0.00010 -0.00022 -0.00019 0.00000 16 17 18 19 20 16 7D+2 1.53753 17 7D-2 0.00000 1.53759 18 8D 0 0.00000 0.00000 0.15897 19 8D+1 0.00000 0.00000 0.00000 0.16191 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16288 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14935 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 24 2S 0.00000 0.00000 0.00464 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00056 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00736 28 4PZ 0.00000 0.00000 0.00833 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00798 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00864 31 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00008 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00062 -0.00060 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00030 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00133 -0.00028 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00155 40 5PZ 0.00000 0.00000 -0.00180 -0.00125 0.00000 21 22 23 24 25 21 8D+2 0.16358 22 8D-2 0.00000 0.16359 23 2 C 1S 0.00000 0.00000 2.09286 24 2S 0.00000 0.00000 -0.04999 0.51173 25 3S 0.00000 0.00000 -0.03591 0.32874 0.45732 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 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 0.00001 0.00000 0.00224 -0.04749 -0.05864 35 4PX 0.00000 0.00000 -0.00202 0.03106 -0.00602 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00293 0.04492 -0.00059 38 5PX 0.00002 0.00000 -0.00097 0.00825 -0.01054 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00126 0.01374 -0.00042 26 27 28 29 30 26 4PX 0.52530 27 4PY 0.00000 0.32270 28 4PZ 0.00000 0.00000 0.54943 29 5PX 0.04204 0.00000 0.00000 0.03808 30 5PY 0.00000 0.03558 0.00000 0.00000 0.01727 31 5PZ 0.00000 0.00000 0.01264 0.00000 0.00000 32 3 O 1S -0.00197 0.00000 -0.00285 0.00002 0.00000 33 2S 0.02500 0.00000 0.03582 0.00117 0.00000 34 3S 0.00347 0.00000 0.00129 0.00877 0.00000 35 4PX 0.00010 0.00000 0.10940 0.00450 0.00000 36 4PY 0.00000 0.07576 0.00000 0.00000 0.01471 37 4PZ 0.11039 0.00000 0.02033 -0.00125 0.00000 38 5PX 0.00435 0.00000 0.03006 -0.00035 0.00000 39 5PY 0.00000 0.07029 0.00000 0.00000 0.01761 40 5PZ 0.03076 0.00000 -0.00058 -0.00158 0.00000 31 32 33 34 35 31 5PZ 0.03642 32 3 O 1S 0.00014 2.11843 33 2S 0.00025 -0.07095 0.60670 34 3S 0.00730 -0.04481 0.41134 0.52260 35 4PX -0.00324 0.00000 0.00000 0.00000 0.86772 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00465 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00392 0.00000 0.00000 0.00000 0.15008 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00192 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80518 37 4PZ 0.00000 0.86164 38 5PX 0.00000 0.00000 0.12171 39 5PY 0.16266 0.00000 0.00000 0.12999 40 5PZ 0.00000 0.12847 0.00000 0.00000 0.09229 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58015 0.45262 0.12753 0.32509 3 3S 0.26738 0.23862 0.02875 0.20987 4 4PX 1.99548 0.99773 0.99775 -0.00003 5 4PY 1.99543 0.99768 0.99775 -0.00008 6 4PZ 1.99598 0.99795 0.99803 -0.00009 7 5PX 0.02624 0.01961 0.00663 0.01298 8 5PY 0.00773 0.00381 0.00393 -0.00012 9 5PZ 0.18418 0.13402 0.05016 0.08386 10 6PX 0.00131 0.00077 0.00053 0.00024 11 6PY 0.00109 0.00054 0.00054 0.00000 12 6PZ 0.01322 0.01186 0.00136 0.01049 13 7D 0 1.59822 0.79568 0.80254 -0.00686 14 7D+1 1.64731 0.82454 0.82277 0.00177 15 7D-1 1.62318 0.80888 0.81430 -0.00542 16 7D+2 1.68688 0.84134 0.84553 -0.00419 17 7D-2 1.68694 0.84137 0.84557 -0.00420 18 8D 0 0.31385 0.15920 0.15465 0.00455 19 8D+1 0.31862 0.16106 0.15755 0.00351 20 8D-1 0.32310 0.16396 0.15914 0.00482 21 8D+2 0.31299 0.15860 0.15438 0.00422 22 8D-2 0.31297 0.15860 0.15437 0.00422 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88191 0.45605 0.42586 0.03018 25 3S 0.72875 0.37484 0.35391 0.02093 26 4PX 0.75252 0.44571 0.30680 0.13891 27 4PY 0.51441 0.26062 0.25379 0.00683 28 4PZ 0.81414 0.40177 0.41237 -0.01060 29 5PX 0.10681 0.06986 0.03694 0.03292 30 5PY 0.09658 0.04865 0.04793 0.00072 31 5PZ 0.11188 0.08318 0.02871 0.05447 32 3 O 1S 1.99922 0.99961 0.99961 -0.00001 33 2S 0.99258 0.49798 0.49459 0.00339 34 3S 0.81545 0.40641 0.40904 -0.00263 35 4PX 1.15000 0.61365 0.53634 0.07731 36 4PY 1.05864 0.52759 0.53105 -0.00346 37 4PZ 1.15916 0.58586 0.57330 0.01256 38 5PX 0.29864 0.14558 0.15305 -0.00747 39 5PY 0.37994 0.18831 0.19163 -0.00332 40 5PZ 0.24528 0.12495 0.12033 0.00461 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638583 0.273080 -0.015959 2 C 0.273080 5.217330 0.514995 3 O -0.015959 0.514995 7.599854 Mulliken atomic charges: 1 1 Cu 0.104295 2 C -0.005405 3 O -0.098890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104295 2 C -0.005405 3 O -0.098890 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649192 -0.000139 -0.004447 2 C -0.000139 0.366522 -0.091981 3 O -0.004447 -0.091981 0.177418 Mulliken atomic spin densities: 1 1 Cu 0.644606 2 C 0.274403 3 O 0.080990 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047473 2 C 0.898861 3 O -0.851388 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047473 2 C 0.898861 3 O -0.851388 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8131 Y= 0.0000 Z= -0.7849 Tot= 1.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2602 YY= -23.7024 ZZ= -29.4145 XY= 0.0000 XZ= -1.3368 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8655 YY= 2.4233 ZZ= -3.2888 XY= 0.0000 XZ= -1.3368 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6891 YYY= 0.0000 ZZZ= -91.2822 XYY= -4.2892 XXY= 0.0000 XXZ= -27.6627 XZZ= -10.8360 YZZ= 0.0000 YYZ= -23.7303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9537 YYYY= -29.0167 ZZZZ= -476.1446 XXXY= 0.0000 XXXZ= -34.2995 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3809 ZZZY= 0.0000 XXYY= -12.8579 XXZZ= -85.7331 YYZZ= -71.7820 XXYZ= 0.0000 YYXZ= -10.5952 ZZXY= 0.0000 N-N= 7.938311376026D+01 E-N=-9.048433194867D+02 KE= 2.402439958965D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.30731 9.01939 13 O -0.30705 8.97701 14 O -0.30084 9.29173 15 O -0.30076 9.29172 16 O -0.29205 8.16556 17 O -0.17629 1.02602 18 V -0.07996 1.75664 19 V -0.07858 1.66810 20 V -0.01071 0.36866 21 V 0.00289 0.62696 22 V 0.02573 0.36661 Orbital energies and kinetic energies (beta): 1 2 12 O -0.30485 9.03117 13 O -0.30386 9.07758 14 O -0.29853 9.36024 15 O -0.29848 9.35510 16 O -0.28761 8.16535 17 V -0.10366 0.98431 18 V -0.07276 1.78399 19 V -0.05359 1.51745 20 V 0.00162 0.45621 21 V 0.00991 0.54073 22 V 0.03032 0.35084 Total kinetic energy from orbitals= 2.402439958965D+02 Exact polarizability: 44.717 0.019 44.716 9.252 0.011 108.133 Approx polarizability: 55.462 0.000 48.388 19.398 0.000 178.550 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07290 0.02601 0.02432 2 C(13) 0.17531 197.07889 70.32265 65.73844 3 O(17) 0.03436 -20.82933 -7.43242 -6.94792 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079376 0.048878 -0.128254 2 Atom 0.266958 -0.114254 -0.152704 3 Atom 0.445859 -0.294214 -0.151646 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.111347 0.000000 2 Atom 0.000000 -0.061655 0.000000 3 Atom 0.000000 -0.289958 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.014 -8.926 -8.344 -0.3988 0.0000 0.9170 1 Cu(63) Bbb 0.0489 6.920 2.469 2.308 0.0000 1.0000 0.0000 Bcc 0.1278 18.094 6.456 6.035 0.9170 0.0000 0.3988 Baa -0.1616 -21.682 -7.737 -7.232 0.1424 0.0000 0.9898 2 C(13) Bbb -0.1143 -15.332 -5.471 -5.114 0.0000 1.0000 0.0000 Bcc 0.2758 37.014 13.207 12.346 0.9898 0.0000 -0.1424 Baa -0.2942 21.289 7.596 7.101 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2692 19.481 6.951 6.498 0.3758 0.0000 0.9267 Bcc 0.5634 -40.770 -14.548 -13.599 0.9267 0.0000 -0.3758 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:04:20 2008, MaxMem= 1468006400 cpu: 2.8 (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 Mon Jun 2 08:04:22 2008, MaxMem= 1468006400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:04:22 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 Mon Jun 2 08:04:27 2008, MaxMem= 1468006400 cpu: 10.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19914312D-01-4.64879584D-13-3.08819629D-01 Polarizability= 4.47170976D+01 1.92706724D-02 4.47161065D+01 9.25182501D+00 1.06036725D-02 1.08132906D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007349 0.000000000 -0.000001205 2 6 -0.000001928 0.000000000 -0.000001570 3 8 -0.000005420 0.000000000 0.000002774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007349 RMS 0.000003312 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.414694D-02 2 0.000000D+00 -0.262156D-03 3 0.406415D-02 0.000000D+00 0.763658D-01 4 -0.380378D-02 0.000000D+00 0.459125D-02 0.372493D+00 5 0.000000D+00 0.264302D-03 0.000000D+00 0.000000D+00 -0.288023D-03 6 0.785574D-02 0.000000D+00 -0.554099D-01 0.427008D+00 0.160375D-05 7 -0.343157D-03 0.000000D+00 -0.865540D-02 -0.368689D+00 0.000000D+00 8 0.000000D+00 -0.214609D-05 0.000000D+00 0.000000D+00 0.237201D-04 9 -0.119199D-01 0.000000D+00 -0.209559D-01 -0.431599D+00 -0.128455D-05 6 7 8 9 6 0.597147D+00 7 -0.434864D+00 0.369032D+00 8 -0.166610D-05 0.000000D+00 -0.215740D-04 9 -0.541737D+00 0.443519D+00 0.114424D-05 0.562693D+00 Force constants in internal coordinates: 1 2 3 1 0.763579D-01 2 0.216505D-01 0.919540D+00 3 0.150833D-01 0.346631D-01 0.604600D-01 Leave Link 716 at Mon Jun 2 08:04:28 2008, MaxMem= 1468006400 cpu: 0.6 (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 Mon Jun 2 08:04:28 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 0.0019 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 79.3831137603 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= 4 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 Mon Jun 2 08:04:29 2008, MaxMem= 1468006400 cpu: 0.2 (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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:04:29 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.4047566421 hartrees. Leave Link 303 at Mon Jun 2 08:04:30 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 Mon Jun 2 08:04:30 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= -309.420467478567 DIIS: error= 8.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.420467478567 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 8.87D-04 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=7.22D-03 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: E= -309.420507854792 Delta-E= -0.000040376225 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.420507854792 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: 0.656D+00 0.344D+00 Coeff-En: 0.153D+00 0.847D+00 Coeff: 0.272D+00 0.728D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=4.49D-03 DE=-4.04D-05 OVMax= 5.42D-03 Cycle 3 Pass 1 IDiag 1: E= -309.420441147354 Delta-E= 0.000066707438 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.420507854792 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 5.27D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: 0.174D+00 0.549D+00 0.277D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: 0.335D-01 0.651D+00 0.315D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.57D-03 DE= 6.67D-05 OVMax= 2.85D-03 Cycle 4 Pass 1 IDiag 1: E= -309.420544306546 Delta-E= -0.000103159191 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.420544306546 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 9.98D-06 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.782D-01 0.366D+00 0.143D+00 0.413D+00 Coeff-En: 0.000D+00 0.151D-01 0.000D+00 0.985D+00 Coeff: 0.780D-01 0.365D+00 0.142D+00 0.415D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=4.72D-04 DE=-1.03D-04 OVMax= 5.34D-04 Cycle 5 Pass 1 IDiag 1: E= -309.420546320932 Delta-E= -0.000002014386 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.420546320932 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 9.98D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.165D-01 0.194D-01-0.313D-01 0.391D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.410D-01 0.959D+00 Coeff: -0.165D-01 0.194D-01-0.313D-01 0.391D+00 0.638D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.51D-04 DE=-2.01D-06 OVMax= 5.87D-04 Cycle 6 Pass 1 IDiag 1: E= -309.420546605440 Delta-E= -0.000000284508 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.420546605440 IErMin= 6 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-02-0.133D-01-0.178D-01 0.987D-01 0.167D+00 0.773D+00 Coeff: -0.694D-02-0.133D-01-0.178D-01 0.987D-01 0.167D+00 0.773D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=7.10D-05 DE=-2.85D-07 OVMax= 2.56D-04 Cycle 7 Pass 1 IDiag 1: E= -309.420546613283 Delta-E= -0.000000007843 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.420546613283 IErMin= 7 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 9.68D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-03-0.136D-01-0.267D-02-0.369D-01-0.367D-01 0.472D+00 Coeff-Com: 0.618D+00 Coeff: -0.696D-03-0.136D-01-0.267D-02-0.369D-01-0.367D-01 0.472D+00 Coeff: 0.618D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.17D-05 DE=-7.84D-09 OVMax= 6.01D-05 Cycle 8 Pass 1 IDiag 1: E= -309.420546618098 Delta-E= -0.000000004815 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.420546618098 IErMin= 8 ErrMin= 9.89D-07 ErrMax= 9.89D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 9.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03 0.920D-03 0.146D-02-0.665D-02-0.107D-01-0.391D-01 Coeff-Com: -0.113D+00 0.117D+01 Coeff: 0.567D-03 0.920D-03 0.146D-02-0.665D-02-0.107D-01-0.391D-01 Coeff: -0.113D+00 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=5.65D-06 DE=-4.81D-09 OVMax= 1.31D-05 Cycle 9 Pass 1 IDiag 1: E= -309.420546618239 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.420546618239 IErMin= 9 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.498D-03-0.151D-03 0.254D-02 0.127D-02-0.918D-02 Coeff-Com: -0.210D-01-0.655D-01 0.109D+01 Coeff: -0.216D-04 0.498D-03-0.151D-03 0.254D-02 0.127D-02-0.918D-02 Coeff: -0.210D-01-0.655D-01 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.17D-06 DE=-1.42D-10 OVMax= 4.09D-06 Cycle 10 Pass 1 IDiag 1: E= -309.420546618245 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.420546618245 IErMin=10 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-04-0.145D-03-0.427D-04-0.114D-03 0.860D-03 0.541D-02 Coeff-Com: 0.482D-02-0.748D-01-0.103D+00 0.117D+01 Coeff: -0.312D-04-0.145D-03-0.427D-04-0.114D-03 0.860D-03 0.541D-02 Coeff: 0.482D-02-0.748D-01-0.103D+00 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=3.30D-07 DE=-5.46D-12 OVMax= 7.62D-07 Cycle 11 Pass 1 IDiag 1: E= -309.420546618246 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.420546618246 IErMin=11 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-05-0.240D-05 0.972D-05-0.100D-03-0.285D-03-0.966D-03 Coeff-Com: 0.120D-02 0.230D-01-0.518D-01-0.298D+00 0.133D+01 Coeff: 0.759D-05-0.240D-05 0.972D-05-0.100D-03-0.285D-03-0.966D-03 Coeff: 0.120D-02 0.230D-01-0.518D-01-0.298D+00 0.133D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=1.24D-07 DE=-9.09D-13 OVMax= 2.32D-07 SCF Done: E(UB+HF-LYP) = -309.420546618 A.U. after 11 cycles Convg = 0.9752D-08 -V/T = 2.2879 S**2 = 0.7547 KE= 2.402475046869D+02 PE=-9.048738403959D+02 EE= 2.758010324487D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Leave Link 502 at Mon Jun 2 08:04:32 2008, MaxMem= 1468006400 cpu: 5.8 (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 0.96691768D-01 Leave Link 801 at Mon Jun 2 08:04:33 2008, MaxMem= 1468006400 cpu: 0.1 (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 Mon Jun 2 08:04:34 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 Mon Jun 2 08:04:34 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 Mon Jun 2 08:04:36 2008, MaxMem= 1468006400 cpu: 5.8 (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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.439635D+02 2 0.000000D+00 0.445056D+02 3 0.774619D+01 0.000000D+00 0.107452D+03 Isotropic polarizability for W= 0.000000 65.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:04:38 2008, MaxMem= 1468006400 cpu: 4.8 (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 -- -19.25144 -10.33511 -4.32399 -2.83640 -2.82930 Alpha occ. eigenvalues -- -2.82761 -1.16440 -0.57647 -0.48067 -0.46477 Alpha occ. eigenvalues -- -0.44286 -0.30762 -0.30742 -0.30120 -0.30112 Alpha occ. eigenvalues -- -0.29239 -0.17700 Alpha virt. eigenvalues -- -0.08031 -0.07807 -0.01191 0.00266 0.02596 Alpha virt. eigenvalues -- 0.08117 0.08891 0.10418 0.18103 0.29563 Alpha virt. eigenvalues -- 0.31832 0.48226 0.62241 0.65180 0.68431 Alpha virt. eigenvalues -- 0.70934 0.77863 0.78009 0.87411 0.88628 Alpha virt. eigenvalues -- 1.02095 1.64732 2.53301 Beta occ. eigenvalues -- -19.24829 -10.33090 -4.32315 -2.83674 -2.82866 Beta occ. eigenvalues -- -2.82684 -1.15785 -0.56771 -0.46672 -0.46130 Beta occ. eigenvalues -- -0.42572 -0.30525 -0.30425 -0.29891 -0.29885 Beta occ. eigenvalues -- -0.28793 Beta virt. eigenvalues -- -0.10424 -0.07308 -0.05270 -0.00007 0.00969 Beta virt. eigenvalues -- 0.03055 0.08938 0.10006 0.11672 0.18886 Beta virt. eigenvalues -- 0.30611 0.32133 0.49298 0.62656 0.65625 Beta virt. eigenvalues -- 0.68727 0.71948 0.79236 0.79384 0.88565 Beta virt. eigenvalues -- 0.89936 1.03419 1.65198 2.54239 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639252 0.273255 -0.016530 2 C 0.273255 5.210909 0.515367 3 O -0.016530 0.515367 7.605655 Mulliken atomic charges: 1 1 Cu 0.104023 2 C 0.000469 3 O -0.104493 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104023 2 C 0.000469 3 O -0.104493 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649918 0.000119 -0.004953 2 C 0.000119 0.365561 -0.091391 3 O -0.004953 -0.091391 0.176972 Mulliken atomic spin densities: 1 1 Cu 0.645084 2 C 0.274289 3 O 0.080627 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.040898 2 C 0.885850 3 O -0.844951 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.040898 2 C 0.885850 3 O -0.844951 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.9663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0256 Y= 0.0000 Z= -0.8255 Tot= 1.3166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3196 YY= -23.7027 ZZ= -29.4769 XY= 0.0000 XZ= -1.3952 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8468 YY= 2.4637 ZZ= -3.3105 XY= 0.0000 XZ= -1.3952 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3752 YYY= 0.0000 ZZZ= -91.6790 XYY= -4.5132 XXY= 0.0000 XXZ= -27.7455 XZZ= -11.3246 YZZ= 0.0000 YYZ= -23.7537 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.3347 YYYY= -29.0526 ZZZZ= -477.2750 XXXY= 0.0000 XXXZ= -34.3066 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.0726 ZZZY= 0.0000 XXYY= -12.9256 XXZZ= -85.9471 YYZZ= -71.7796 XXYZ= 0.0000 YYXZ= -10.5825 ZZXY= 0.0000 N-N= 7.940475664212D+01 E-N=-9.048738404527D+02 KE= 2.402475046869D+02 Exact polarizability: 43.964 0.000 44.506 7.746 0.000 107.452 Approx polarizability: 54.792 0.000 48.196 17.417 0.000 177.210 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07135 0.02546 0.02380 2 C(13) 0.17626 198.15530 70.70674 66.09749 3 O(17) 0.03429 -20.78687 -7.41727 -6.93375 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.078973 0.049838 -0.128812 2 Atom 0.268336 -0.114950 -0.153386 3 Atom 0.444045 -0.294255 -0.149790 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.109544 0.000000 2 Atom 0.000000 -0.062187 0.000000 3 Atom 0.000000 -0.291430 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1759 -24.903 -8.886 -8.307 -0.3949 0.0000 0.9187 1 Cu(63) Bbb 0.0498 7.056 2.518 2.354 0.0000 1.0000 0.0000 Bcc 0.1261 17.847 6.368 5.953 0.9187 0.0000 0.3949 Baa -0.1624 -21.788 -7.774 -7.268 0.1429 0.0000 0.9897 2 C(13) Bbb -0.1149 -15.425 -5.504 -5.145 0.0000 1.0000 0.0000 Bcc 0.2773 37.213 13.279 12.413 0.9897 0.0000 -0.1429 Baa -0.2943 21.292 7.598 7.102 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2689 19.458 6.943 6.491 0.3784 0.0000 0.9257 Bcc 0.5632 -40.751 -14.541 -13.593 0.9257 0.0000 -0.3784 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:04:40 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-4.03506308D-01-4.19053875D-13-3.24780247D-01 Polarizability= 4.39635139D+01-1.00354191D-09 4.45056187D+01 7.74618787D+00 1.24337047D-08 1.07451731D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000235047 0.000000000 0.000224792 2 6 -0.000194125 0.000000000 -0.000948142 3 8 0.000429172 0.000000000 0.000723349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948142 RMS 0.000440941 Leave Link 716 at Mon Jun 2 08:04:40 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= 1. Leave Link 106 at Mon Jun 2 08:04:40 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 -0.0019 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 79.3831137603 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= 4 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 Mon Jun 2 08:04:41 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:04:41 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 79.3614708784 hartrees. Leave Link 303 at Mon Jun 2 08:04:42 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 Mon Jun 2 08:04:42 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= -309.419258377696 DIIS: error= 8.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419258377696 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 8.87D-04 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.60D-04 MaxDP=7.45D-03 OVMax= 1.76D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419298185231 Delta-E= -0.000039807535 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419298185231 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.167D+00 0.833D+00 Coeff: 0.283D+00 0.717D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.93D-04 MaxDP=4.53D-03 DE=-3.98D-05 OVMax= 5.43D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419233492632 Delta-E= 0.000064692599 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419298185231 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: 0.178D+00 0.543D+00 0.280D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: 0.343D-01 0.645D+00 0.321D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.58D-03 DE= 6.47D-05 OVMax= 2.84D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419335948108 Delta-E= -0.000102455476 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419335948108 IErMin= 4 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.835D-01 0.369D+00 0.153D+00 0.395D+00 Coeff-En: 0.000D+00 0.433D-02 0.000D+00 0.996D+00 Coeff: 0.833D-01 0.368D+00 0.152D+00 0.396D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=4.06D-04 DE=-1.02D-04 OVMax= 5.16D-04 Cycle 5 Pass 1 IDiag 1: E= -309.419337887512 Delta-E= -0.000001939404 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419337887512 IErMin= 5 ErrMin= 9.81D-05 ErrMax= 9.81D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 9.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.692D-02-0.316D-01 0.364D+00 0.679D+00 Coeff: -0.183D-01 0.692D-02-0.316D-01 0.364D+00 0.679D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.70D-04 DE=-1.94D-06 OVMax= 6.65D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419338167014 Delta-E= -0.000000279502 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419338167014 IErMin= 6 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02-0.192D-01-0.959D-02-0.180D-02 0.212D-01 0.101D+01 Coeff: -0.317D-02-0.192D-01-0.959D-02-0.180D-02 0.212D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=5.19D-05 DE=-2.80D-07 OVMax= 2.35D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419338173417 Delta-E= -0.000000006403 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419338173417 IErMin= 6 ErrMin= 4.55D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-03-0.133D-01-0.243D-02-0.394D-01-0.451D-01 0.618D+00 Coeff-Com: 0.482D+00 Coeff: -0.512D-03-0.133D-01-0.243D-02-0.394D-01-0.451D-01 0.618D+00 Coeff: 0.482D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.58D-05 DE=-6.40D-09 OVMax= 3.84D-05 Cycle 8 Pass 1 IDiag 1: E= -309.419338175920 Delta-E= -0.000000002504 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419338175920 IErMin= 8 ErrMin= 8.11D-07 ErrMax= 8.11D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-03 0.136D-02 0.145D-02-0.515D-02-0.111D-01-0.806D-01 Coeff-Com: -0.647D-01 0.116D+01 Coeff: 0.618D-03 0.136D-02 0.145D-02-0.515D-02-0.111D-01-0.806D-01 Coeff: -0.647D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=6.74D-06 DE=-2.50D-09 OVMax= 2.07D-05 Cycle 9 Pass 1 IDiag 1: E= -309.419338176075 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419338176075 IErMin= 9 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-04 0.479D-03-0.173D-03 0.282D-02 0.213D-02-0.128D-01 Coeff-Com: -0.310D-01-0.705D-01 0.111D+01 Coeff: -0.457D-04 0.479D-03-0.173D-03 0.282D-02 0.213D-02-0.128D-01 Coeff: -0.310D-01-0.705D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.42D-06 DE=-1.55D-10 OVMax= 5.22D-06 Cycle 10 Pass 1 IDiag 1: E= -309.419338176083 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419338176083 IErMin=10 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04-0.176D-03-0.450D-04-0.160D-03 0.943D-03 0.845D-02 Coeff-Com: -0.506D-02-0.699D-01-0.102D+00 0.117D+01 Coeff: -0.377D-04-0.176D-03-0.450D-04-0.160D-03 0.943D-03 0.845D-02 Coeff: -0.506D-02-0.699D-01-0.102D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=4.44D-07 DE=-7.84D-12 OVMax= 1.34D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419338176084 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419338176084 IErMin=11 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-05-0.165D-06 0.719D-05-0.918D-04-0.286D-03-0.998D-03 Coeff-Com: 0.445D-02 0.165D-01-0.490D-01-0.215D+00 0.124D+01 Coeff: 0.782D-05-0.165D-06 0.719D-05-0.918D-04-0.286D-03-0.998D-03 Coeff: 0.445D-02 0.165D-01-0.490D-01-0.215D+00 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.16D-07 DE=-1.53D-12 OVMax= 2.83D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419338176084 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.72D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -309.419338176084 IErMin=12 ErrMin= 4.72D-09 ErrMax= 4.72D-09 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 4.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-08 0.735D-05 0.172D-05 0.223D-04 0.404D-04-0.154D-03 Coeff-Com: -0.975D-03-0.965D-03 0.163D-01-0.797D-03-0.322D+00 0.131D+01 Coeff: -0.713D-08 0.735D-05 0.172D-05 0.223D-04 0.404D-04-0.154D-03 Coeff: -0.975D-03-0.965D-03 0.163D-01-0.797D-03-0.322D+00 0.131D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.94D-09 MaxDP=3.47D-08 DE= 1.71D-13 OVMax= 4.32D-08 SCF Done: E(UB+HF-LYP) = -309.419338176 A.U. after 12 cycles Convg = 0.1938D-08 -V/T = 2.2880 S**2 = 0.7546 KE= 2.402404616321D+02 PE=-9.048093583361D+02 EE= 2.757880876494D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:04:45 2008, MaxMem= 1468006400 cpu: 8.3 (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 0.95984036D-01 Leave Link 801 at Mon Jun 2 08:04:45 2008, MaxMem= 1468006400 cpu: 0.1 (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 Mon Jun 2 08:04:46 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 Mon Jun 2 08:04:46 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 Mon Jun 2 08:04:48 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.450769D+02 2 0.000000D+00 0.449417D+02 3 0.105434D+02 0.000000D+00 0.108678D+03 Isotropic polarizability for W= 0.000000 66.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:04:50 2008, MaxMem= 1468006400 cpu: 4.1 (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 -- -19.25071 -10.33358 -4.32340 -2.83582 -2.82865 Alpha occ. eigenvalues -- -2.82703 -1.16314 -0.57461 -0.47892 -0.46323 Alpha occ. eigenvalues -- -0.44240 -0.30708 -0.30677 -0.30057 -0.30049 Alpha occ. eigenvalues -- -0.29180 -0.17570 Alpha virt. eigenvalues -- -0.07971 -0.07924 -0.00962 0.00308 0.02546 Alpha virt. eigenvalues -- 0.07776 0.08907 0.10685 0.18136 0.29557 Alpha virt. eigenvalues -- 0.31817 0.48265 0.62659 0.65273 0.68672 Alpha virt. eigenvalues -- 0.71108 0.77914 0.78064 0.87476 0.88687 Alpha virt. eigenvalues -- 1.02169 1.64936 2.53275 Beta occ. eigenvalues -- -19.24756 -10.32943 -4.32252 -2.83611 -2.82798 Beta occ. eigenvalues -- -2.82622 -1.15658 -0.56586 -0.46493 -0.45976 Beta occ. eigenvalues -- -0.42551 -0.30453 -0.30357 -0.29825 -0.29819 Beta occ. eigenvalues -- -0.28737 Beta virt. eigenvalues -- -0.10322 -0.07254 -0.05464 0.00320 0.01009 Beta virt. eigenvalues -- 0.03005 0.08582 0.10035 0.11952 0.18929 Beta virt. eigenvalues -- 0.30603 0.32119 0.49340 0.63066 0.65709 Beta virt. eigenvalues -- 0.68974 0.72120 0.79301 0.79449 0.88644 Beta virt. eigenvalues -- 0.90003 1.03505 1.65407 2.54221 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639323 0.272212 -0.015361 2 C 0.272212 5.223744 0.514731 3 O -0.015361 0.514731 7.593770 Mulliken atomic charges: 1 1 Cu 0.103827 2 C -0.010687 3 O -0.093140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103827 2 C -0.010687 3 O -0.093140 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649956 -0.001059 -0.003908 2 C -0.001059 0.367265 -0.092358 3 O -0.003908 -0.092358 0.177429 Mulliken atomic spin densities: 1 1 Cu 0.644989 2 C 0.273848 3 O 0.081163 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.054566 2 C 0.912756 3 O -0.858190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.054566 2 C 0.912756 3 O -0.858190 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.7948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5980 Y= 0.0000 Z= -0.7377 Tot= 0.9496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2159 YY= -23.7095 ZZ= -29.3431 XY= 0.0000 XZ= -1.2802 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8736 YY= 2.3800 ZZ= -3.2536 XY= 0.0000 XZ= -1.2802 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9962 YYY= 0.0000 ZZZ= -90.8346 XYY= -4.0633 XXY= 0.0000 XXZ= -27.5700 XZZ= -10.3427 YZZ= 0.0000 YYZ= -23.7023 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.7334 YYYY= -29.0370 ZZZZ= -474.9292 XXXY= 0.0000 XXXZ= -34.3016 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.6912 ZZZY= 0.0000 XXYY= -12.8264 XXZZ= -85.5365 YYZZ= -71.7954 XXYZ= 0.0000 YYXZ= -10.6117 ZZXY= 0.0000 N-N= 7.936147087840D+01 E-N=-9.048093582206D+02 KE= 2.402404616321D+02 Exact polarizability: 45.077 0.000 44.942 10.543 0.000 108.678 Approx polarizability: 56.206 0.000 48.601 21.424 0.000 179.751 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07398 0.02640 0.02468 2 C(13) 0.17442 196.07680 69.96507 65.40418 3 O(17) 0.03436 -20.82642 -7.43138 -6.94694 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079947 0.048088 -0.128035 2 Atom 0.265214 -0.113308 -0.151906 3 Atom 0.447174 -0.293646 -0.153529 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.112927 0.000000 2 Atom 0.000000 -0.060784 0.000000 3 Atom 0.000000 -0.287665 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1776 -25.139 -8.970 -8.385 -0.4016 0.0000 0.9158 1 Cu(63) Bbb 0.0481 6.808 2.429 2.271 0.0000 1.0000 0.0000 Bcc 0.1295 18.331 6.541 6.114 0.9158 0.0000 0.4016 Baa -0.1606 -21.549 -7.689 -7.188 0.1413 0.0000 0.9900 2 C(13) Bbb -0.1133 -15.205 -5.425 -5.072 0.0000 1.0000 0.0000 Bcc 0.2739 36.754 13.115 12.260 0.9900 0.0000 -0.1413 Baa -0.2936 21.248 7.582 7.088 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2691 19.469 6.947 6.494 0.3727 0.0000 0.9280 Bcc 0.5627 -40.717 -14.529 -13.582 0.9280 0.0000 -0.3727 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:04:50 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.35273711D-01-8.23056151D-13-2.90217494D-01 Polarizability= 4.50769253D+01 4.18428760D-09 4.49416979D+01 1.05433990D+01 1.60990268D-10 1.08678237D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000227916 0.000000000 -0.000256867 2 6 0.000266213 0.000000000 0.001028624 3 8 -0.000494129 0.000000000 -0.000771758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028624 RMS 0.000481507 Leave Link 716 at Mon Jun 2 08:04:51 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 Mon Jun 2 08:04:51 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 79.3831137603 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= 4 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 Mon Jun 2 08:04:51 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:04:52 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 79.3831137603 hartrees. Leave Link 303 at Mon Jun 2 08:04:52 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 Mon Jun 2 08:04:52 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= -309.419862928132 DIIS: error= 7.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862928132 IErMin= 1 ErrMin= 7.70D-04 ErrMax= 7.70D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=7.70D-03 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419934126867 Delta-E= -0.000071198735 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419934126867 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 8.94D-06 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.272D+00 0.728D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.271D+00 0.729D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.02D-03 DE=-7.12D-05 OVMax= 1.78D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419941641556 Delta-E= -0.000007514690 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419941641556 IErMin= 3 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 8.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02-0.150D-01 0.102D+01 Coeff: -0.763D-02-0.150D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=4.66D-04 DE=-7.51D-06 OVMax= 2.13D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419942474041 Delta-E= -0.000000832484 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419942474041 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01-0.453D-01 0.396D+00 0.663D+00 Coeff: -0.138D-01-0.453D-01 0.396D+00 0.663D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.02D-04 DE=-8.32D-07 OVMax= 8.02D-04 Cycle 5 Pass 1 IDiag 1: E= -309.419942640123 Delta-E= -0.000000166082 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419942640123 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.175D-01-0.214D+00 0.548D+00 0.684D+00 Coeff: -0.130D-02-0.175D-01-0.214D+00 0.548D+00 0.684D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.22D-04 DE=-1.66D-07 OVMax= 8.34D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419942750036 Delta-E= -0.000000109914 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419942750036 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.202D-02-0.204D+00 0.228D+00 0.472D+00 0.504D+00 Coeff: 0.237D-02-0.202D-02-0.204D+00 0.228D+00 0.472D+00 0.504D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=8.15D-05 DE=-1.10D-07 OVMax= 3.23D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419942777270 Delta-E= -0.000000027234 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419942777270 IErMin= 7 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02 0.866D-02-0.468D-01-0.986D-01-0.342D-01 0.304D+00 Coeff-Com: 0.864D+00 Coeff: 0.295D-02 0.866D-02-0.468D-01-0.986D-01-0.342D-01 0.304D+00 Coeff: 0.864D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=9.19D-05 DE=-2.72D-08 OVMax= 3.19D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419942787866 Delta-E= -0.000000010596 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419942787866 IErMin= 7 ErrMin= 5.08D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02 0.925D-02 0.219D-01-0.169D+00-0.187D+00 0.130D+00 Coeff-Com: 0.795D+00 0.398D+00 Coeff: 0.213D-02 0.925D-02 0.219D-01-0.169D+00-0.187D+00 0.130D+00 Coeff: 0.795D+00 0.398D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.72D-05 DE=-1.06D-08 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: E= -309.419942790885 Delta-E= -0.000000003019 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419942790885 IErMin= 9 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03-0.218D-02 0.661D-02 0.422D-01 0.331D-01-0.795D-01 Coeff-Com: -0.249D+00-0.328D-01 0.128D+01 Coeff: -0.695D-03-0.218D-02 0.661D-02 0.422D-01 0.331D-01-0.795D-01 Coeff: -0.249D+00-0.328D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=8.53D-06 DE=-3.02D-09 OVMax= 1.84D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419942791039 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419942791039 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 9.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04 0.164D-03-0.184D-02-0.654D-02-0.370D-02 0.183D-01 Coeff-Com: 0.423D-01-0.129D-02-0.338D+00 0.129D+01 Coeff: 0.926D-04 0.164D-03-0.184D-02-0.654D-02-0.370D-02 0.183D-01 Coeff: 0.423D-01-0.129D-02-0.338D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=9.41D-07 DE=-1.55D-10 OVMax= 2.02D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419942791043 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419942791043 IErMin=11 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05 0.231D-04 0.168D-03-0.828D-04-0.438D-03-0.111D-02 Coeff-Com: 0.159D-02 0.504D-03 0.147D-01-0.172D+00 0.116D+01 Coeff: 0.256D-05 0.231D-04 0.168D-03-0.828D-04-0.438D-03-0.111D-02 Coeff: 0.159D-02 0.504D-03 0.147D-01-0.172D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.01D-07 DE=-3.41D-12 OVMax= 5.56D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419942791043 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.34D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -309.419942791043 IErMin=12 ErrMin= 5.34D-09 ErrMax= 5.34D-09 EMaxC= 1.00D-01 BMatC= 5.94D-15 BMatP= 6.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-05-0.832D-05 0.881D-04 0.357D-03 0.193D-03-0.753D-03 Coeff-Com: -0.255D-02 0.314D-03 0.175D-01-0.654D-01-0.250D-01 0.108D+01 Coeff: -0.497D-05-0.832D-05 0.881D-04 0.357D-03 0.193D-03-0.753D-03 Coeff: -0.255D-02 0.314D-03 0.175D-01-0.654D-01-0.250D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=2.92D-08 DE= 0.00D+00 OVMax= 9.56D-08 SCF Done: E(UB+HF-LYP) = -309.419942791 A.U. after 12 cycles Convg = 0.3532D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402440824414D+02 PE=-9.048416011997D+02 EE= 2.757944622070D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:04:54 2008, MaxMem= 1468006400 cpu: 5.3 (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 0.96127968D-01 Leave Link 801 at Mon Jun 2 08:04:54 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 Mon Jun 2 08:04:55 2008, MaxMem= 1468006400 cpu: 1.9 (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 Mon Jun 2 08:04:56 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 Mon Jun 2 08:04:58 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= 8.36D-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 0.444978D+02 2 -0.218083D+00 0.447360D+02 3 0.913170D+01 -0.128990D+01 0.108046D+03 Isotropic polarizability for W= 0.000000 65.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:04:59 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 -- -19.25108 -10.33435 -4.32370 -2.83612 -2.82898 Alpha occ. eigenvalues -- -2.82733 -1.16377 -0.57554 -0.47980 -0.46400 Alpha occ. eigenvalues -- -0.44263 -0.30736 -0.30710 -0.30089 -0.30081 Alpha occ. eigenvalues -- -0.29210 -0.17636 Alpha virt. eigenvalues -- -0.08023 -0.07843 -0.01075 0.00281 0.02572 Alpha virt. eigenvalues -- 0.07956 0.08881 0.10563 0.18119 0.29559 Alpha virt. eigenvalues -- 0.31825 0.48246 0.62449 0.65225 0.68552 Alpha virt. eigenvalues -- 0.71021 0.77888 0.78036 0.87444 0.88657 Alpha virt. eigenvalues -- 1.02131 1.64834 2.53288 Beta occ. eigenvalues -- -19.24792 -10.33017 -4.32284 -2.83643 -2.82832 Beta occ. eigenvalues -- -2.82653 -1.15722 -0.56678 -0.46583 -0.46053 Beta occ. eigenvalues -- -0.42561 -0.30490 -0.30392 -0.29858 -0.29853 Beta occ. eigenvalues -- -0.28766 Beta virt. eigenvalues -- -0.10373 -0.07284 -0.05364 0.00154 0.00988 Beta virt. eigenvalues -- 0.03031 0.08760 0.10013 0.11820 0.18907 Beta virt. eigenvalues -- 0.30606 0.32127 0.49320 0.62860 0.65666 Beta virt. eigenvalues -- 0.68852 0.72034 0.79268 0.79416 0.88604 Beta virt. eigenvalues -- 0.89968 1.03462 1.65302 2.54230 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639331 0.272739 -0.015957 2 C 0.272739 5.217251 0.515079 3 O -0.015957 0.515079 7.599696 Mulliken atomic charges: 1 1 Cu 0.103887 2 C -0.005069 3 O -0.098818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103887 2 C -0.005069 3 O -0.098818 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649979 -0.000464 -0.004441 2 C -0.000464 0.366354 -0.091851 3 O -0.004441 -0.091851 0.177179 Mulliken atomic spin densities: 1 1 Cu 0.645073 2 C 0.274040 3 O 0.080887 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047575 2 C 0.898898 3 O -0.851323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047575 2 C 0.898898 3 O -0.851323 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.8813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8126 Y= -0.2149 Z= -0.7818 Tot= 1.1480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2629 YY= -23.7128 ZZ= -29.4091 XY= -0.0310 XZ= -1.3371 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8653 YY= 2.4155 ZZ= -3.2808 XY= -0.0310 XZ= -1.3371 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6880 YYY= -0.7144 ZZZ= -91.2559 XYY= -4.2891 XXY= -0.2418 XXZ= -27.6582 XZZ= -10.8353 YZZ= -0.3254 YYZ= -23.7283 XYZ= -0.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9805 YYYY= -29.1156 ZZZZ= -476.0922 XXXY= -0.0847 XXXZ= -34.3000 YYYX= -0.0803 YYYZ= 0.1289 ZZZX= -55.3801 ZZZY= -0.0913 XXYY= -12.8789 XXZZ= -85.7316 YYZZ= -71.7986 XXYZ= 0.0297 YYXZ= -10.5959 ZZXY= -0.0935 N-N= 7.938311376026D+01 E-N=-9.048416009647D+02 KE= 2.402440824414D+02 Exact polarizability: 44.498 -0.218 44.736 9.132 -1.290 108.046 Approx polarizability: 55.473 -0.262 48.408 19.404 -1.714 178.447 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07260 0.02591 0.02422 2 C(13) 0.17535 197.12940 70.34067 65.75529 3 O(17) 0.03432 -20.80490 -7.42370 -6.93977 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079462 0.048978 -0.128440 2 Atom 0.266697 -0.114044 -0.152653 3 Atom 0.445393 -0.293701 -0.151692 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000232 0.111149 0.000494 2 Atom 0.005790 -0.061448 -0.000588 3 Atom 0.012708 -0.289446 -0.005382 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.014 -8.926 -8.344 -0.3981 -0.0024 0.9173 1 Cu(63) Bbb 0.0490 6.935 2.474 2.313 -0.0008 1.0000 0.0023 Bcc 0.1277 18.079 6.451 6.031 0.9173 -0.0002 0.3981 Baa -0.1615 -21.668 -7.732 -7.228 0.1421 -0.0051 0.9898 2 C(13) Bbb -0.1141 -15.315 -5.465 -5.109 -0.0140 0.9999 0.0071 Bcc 0.2756 36.983 13.197 12.336 0.9897 0.0149 -0.1420 Baa -0.2939 21.268 7.589 7.094 -0.0117 0.9998 0.0141 3 O(17) Bbb -0.2690 19.462 6.945 6.492 0.3756 -0.0086 0.9267 Bcc 0.5629 -40.731 -14.534 -13.586 0.9267 0.0161 -0.3755 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:05:00 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.19708754D-01-8.45300403D-02-3.07601079D-01 Polarizability= 4.44978035D+01-2.18083306D-01 4.47359576D+01 9.13170317D+00-1.28990148D+00 1.08045930D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000000429 0.000038592 -0.000011863 2 6 0.000043244 -0.000460480 0.000037060 3 8 -0.000043673 0.000421889 -0.000025197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460480 RMS 0.000210145 Leave Link 716 at Mon Jun 2 08:05:00 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= 1. Leave Link 106 at Mon Jun 2 08:05:00 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 79.3831137603 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= 4 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 Mon Jun 2 08:05:01 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:05:01 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 79.3831137603 hartrees. Leave Link 303 at Mon Jun 2 08:05:02 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 Mon Jun 2 08:05:02 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= -309.419862928132 DIIS: error= 7.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862928132 IErMin= 1 ErrMin= 7.70D-04 ErrMax= 7.70D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=7.70D-03 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419934126866 Delta-E= -0.000071198735 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419934126866 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 8.94D-06 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.272D+00 0.728D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.271D+00 0.729D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.02D-03 DE=-7.12D-05 OVMax= 1.78D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419941641556 Delta-E= -0.000007514690 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419941641556 IErMin= 3 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 8.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02-0.150D-01 0.102D+01 Coeff: -0.763D-02-0.150D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=4.66D-04 DE=-7.51D-06 OVMax= 2.13D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419942474040 Delta-E= -0.000000832484 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419942474040 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01-0.453D-01 0.396D+00 0.663D+00 Coeff: -0.138D-01-0.453D-01 0.396D+00 0.663D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.02D-04 DE=-8.32D-07 OVMax= 8.02D-04 Cycle 5 Pass 1 IDiag 1: E= -309.419942640123 Delta-E= -0.000000166082 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419942640123 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.175D-01-0.214D+00 0.548D+00 0.684D+00 Coeff: -0.130D-02-0.175D-01-0.214D+00 0.548D+00 0.684D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.22D-04 DE=-1.66D-07 OVMax= 8.34D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419942750036 Delta-E= -0.000000109913 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419942750036 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.202D-02-0.204D+00 0.228D+00 0.472D+00 0.504D+00 Coeff: 0.237D-02-0.202D-02-0.204D+00 0.228D+00 0.472D+00 0.504D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=8.15D-05 DE=-1.10D-07 OVMax= 3.23D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419942777270 Delta-E= -0.000000027234 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419942777270 IErMin= 7 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02 0.866D-02-0.468D-01-0.986D-01-0.342D-01 0.304D+00 Coeff-Com: 0.864D+00 Coeff: 0.295D-02 0.866D-02-0.468D-01-0.986D-01-0.342D-01 0.304D+00 Coeff: 0.864D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=9.19D-05 DE=-2.72D-08 OVMax= 3.19D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419942787865 Delta-E= -0.000000010595 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419942787865 IErMin= 7 ErrMin= 5.08D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02 0.925D-02 0.219D-01-0.169D+00-0.187D+00 0.130D+00 Coeff-Com: 0.795D+00 0.398D+00 Coeff: 0.213D-02 0.925D-02 0.219D-01-0.169D+00-0.187D+00 0.130D+00 Coeff: 0.795D+00 0.398D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.72D-05 DE=-1.06D-08 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: E= -309.419942790885 Delta-E= -0.000000003019 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419942790885 IErMin= 9 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03-0.218D-02 0.661D-02 0.422D-01 0.331D-01-0.795D-01 Coeff-Com: -0.249D+00-0.328D-01 0.128D+01 Coeff: -0.695D-03-0.218D-02 0.661D-02 0.422D-01 0.331D-01-0.795D-01 Coeff: -0.249D+00-0.328D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=8.53D-06 DE=-3.02D-09 OVMax= 1.84D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419942791039 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419942791039 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 9.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04 0.164D-03-0.184D-02-0.654D-02-0.370D-02 0.183D-01 Coeff-Com: 0.423D-01-0.129D-02-0.338D+00 0.129D+01 Coeff: 0.926D-04 0.164D-03-0.184D-02-0.654D-02-0.370D-02 0.183D-01 Coeff: 0.423D-01-0.129D-02-0.338D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=9.41D-07 DE=-1.54D-10 OVMax= 2.02D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419942791042 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419942791042 IErMin=11 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05 0.231D-04 0.168D-03-0.828D-04-0.438D-03-0.111D-02 Coeff-Com: 0.159D-02 0.504D-03 0.147D-01-0.172D+00 0.116D+01 Coeff: 0.256D-05 0.231D-04 0.168D-03-0.828D-04-0.438D-03-0.111D-02 Coeff: 0.159D-02 0.504D-03 0.147D-01-0.172D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.01D-07 DE=-3.41D-12 OVMax= 5.56D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419942791042 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.34D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419942791042 IErMin=12 ErrMin= 5.34D-09 ErrMax= 5.34D-09 EMaxC= 1.00D-01 BMatC= 5.94D-15 BMatP= 6.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-05-0.832D-05 0.881D-04 0.357D-03 0.193D-03-0.753D-03 Coeff-Com: -0.255D-02 0.314D-03 0.175D-01-0.654D-01-0.250D-01 0.108D+01 Coeff: -0.497D-05-0.832D-05 0.881D-04 0.357D-03 0.193D-03-0.753D-03 Coeff: -0.255D-02 0.314D-03 0.175D-01-0.654D-01-0.250D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=2.92D-08 DE=-2.27D-13 OVMax= 9.56D-08 SCF Done: E(UB+HF-LYP) = -309.419942791 A.U. after 12 cycles Convg = 0.3532D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402440824414D+02 PE=-9.048416011997D+02 EE= 2.757944622070D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 08:05:04 2008, MaxMem= 1468006400 cpu: 5.3 (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 0.96127968D-01 Leave Link 801 at Mon Jun 2 08:05:04 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 Mon Jun 2 08:05:05 2008, MaxMem= 1468006400 cpu: 1.9 (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 Mon Jun 2 08:05:06 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 Mon Jun 2 08:05:08 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= 8.91D-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 0.444978D+02 2 0.218083D+00 0.447360D+02 3 0.913170D+01 0.128990D+01 0.108046D+03 Isotropic polarizability for W= 0.000000 65.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:05:09 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 -- -19.25108 -10.33435 -4.32370 -2.83612 -2.82898 Alpha occ. eigenvalues -- -2.82733 -1.16377 -0.57554 -0.47980 -0.46400 Alpha occ. eigenvalues -- -0.44263 -0.30736 -0.30710 -0.30089 -0.30081 Alpha occ. eigenvalues -- -0.29210 -0.17636 Alpha virt. eigenvalues -- -0.08023 -0.07843 -0.01075 0.00281 0.02572 Alpha virt. eigenvalues -- 0.07956 0.08881 0.10563 0.18119 0.29559 Alpha virt. eigenvalues -- 0.31825 0.48246 0.62449 0.65225 0.68552 Alpha virt. eigenvalues -- 0.71021 0.77888 0.78036 0.87444 0.88657 Alpha virt. eigenvalues -- 1.02131 1.64834 2.53288 Beta occ. eigenvalues -- -19.24792 -10.33017 -4.32284 -2.83643 -2.82832 Beta occ. eigenvalues -- -2.82653 -1.15722 -0.56678 -0.46583 -0.46053 Beta occ. eigenvalues -- -0.42561 -0.30490 -0.30392 -0.29858 -0.29853 Beta occ. eigenvalues -- -0.28766 Beta virt. eigenvalues -- -0.10373 -0.07284 -0.05364 0.00154 0.00988 Beta virt. eigenvalues -- 0.03031 0.08760 0.10013 0.11820 0.18907 Beta virt. eigenvalues -- 0.30606 0.32127 0.49320 0.62860 0.65666 Beta virt. eigenvalues -- 0.68852 0.72034 0.79268 0.79416 0.88604 Beta virt. eigenvalues -- 0.89968 1.03462 1.65302 2.54230 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639331 0.272739 -0.015957 2 C 0.272739 5.217251 0.515079 3 O -0.015957 0.515079 7.599696 Mulliken atomic charges: 1 1 Cu 0.103887 2 C -0.005069 3 O -0.098818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103887 2 C -0.005069 3 O -0.098818 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649979 -0.000464 -0.004441 2 C -0.000464 0.366354 -0.091851 3 O -0.004441 -0.091851 0.177179 Mulliken atomic spin densities: 1 1 Cu 0.645073 2 C 0.274040 3 O 0.080887 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047575 2 C 0.898898 3 O -0.851323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047575 2 C 0.898898 3 O -0.851323 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.8813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8126 Y= 0.2149 Z= -0.7818 Tot= 1.1480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2629 YY= -23.7128 ZZ= -29.4091 XY= 0.0310 XZ= -1.3371 YZ= -0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8653 YY= 2.4155 ZZ= -3.2808 XY= 0.0310 XZ= -1.3371 YZ= -0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6880 YYY= 0.7144 ZZZ= -91.2559 XYY= -4.2891 XXY= 0.2418 XXZ= -27.6582 XZZ= -10.8353 YZZ= 0.3254 YYZ= -23.7283 XYZ= 0.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9805 YYYY= -29.1156 ZZZZ= -476.0922 XXXY= 0.0847 XXXZ= -34.3000 YYYX= 0.0803 YYYZ= -0.1289 ZZZX= -55.3801 ZZZY= 0.0913 XXYY= -12.8789 XXZZ= -85.7316 YYZZ= -71.7986 XXYZ= -0.0297 YYXZ= -10.5959 ZZXY= 0.0935 N-N= 7.938311376026D+01 E-N=-9.048416009647D+02 KE= 2.402440824414D+02 Exact polarizability: 44.498 0.218 44.736 9.132 1.290 108.046 Approx polarizability: 55.473 0.262 48.408 19.404 1.714 178.447 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07260 0.02591 0.02422 2 C(13) 0.17535 197.12940 70.34067 65.75529 3 O(17) 0.03432 -20.80490 -7.42370 -6.93977 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079462 0.048978 -0.128440 2 Atom 0.266697 -0.114044 -0.152653 3 Atom 0.445393 -0.293701 -0.151692 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000232 0.111149 -0.000494 2 Atom -0.005790 -0.061448 0.000588 3 Atom -0.012708 -0.289446 0.005382 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.014 -8.926 -8.344 -0.3981 0.0024 0.9173 1 Cu(63) Bbb 0.0490 6.935 2.474 2.313 0.0008 1.0000 -0.0023 Bcc 0.1277 18.079 6.451 6.031 0.9173 0.0002 0.3981 Baa -0.1615 -21.668 -7.732 -7.228 0.1421 0.0051 0.9898 2 C(13) Bbb -0.1141 -15.315 -5.465 -5.109 0.0140 0.9999 -0.0071 Bcc 0.2756 36.983 13.197 12.336 0.9897 -0.0149 -0.1420 Baa -0.2939 21.268 7.589 7.094 0.0117 0.9998 -0.0141 3 O(17) Bbb -0.2690 19.462 6.945 6.492 0.3756 0.0086 0.9267 Bcc 0.5629 -40.731 -14.534 -13.586 0.9267 -0.0161 -0.3755 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:05:10 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.19708754D-01 8.45300403D-02-3.07601079D-01 Polarizability= 4.44978035D+01 2.18083301D-01 4.47359576D+01 9.13170316D+00 1.28990149D+00 1.08045930D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000000429 -0.000038592 -0.000011863 2 6 0.000043244 0.000460480 0.000037060 3 8 -0.000043673 -0.000421889 -0.000025197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460480 RMS 0.000210145 Leave Link 716 at Mon Jun 2 08:05:10 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 Mon Jun 2 08:05:11 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 79.3831137603 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= 4 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 Mon Jun 2 08:05:11 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:05:11 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 79.5070385682 hartrees. Leave Link 303 at Mon Jun 2 08:05:12 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 Mon Jun 2 08:05:12 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= -309.420446512655 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.420446512655 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.20D-03 MaxDP=1.12D-02 OVMax= 4.87D-02 Cycle 2 Pass 1 IDiag 1: E= -309.420496779488 Delta-E= -0.000050266833 Rises=F Damp=T DIIS: error= 9.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.420496779488 IErMin= 2 ErrMin= 9.04D-04 ErrMax= 9.04D-04 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: 0.602D+00 0.398D+00 Coeff-En: 0.273D+00 0.727D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=3.60D-03 DE=-5.03D-05 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 1: E= -309.420610464293 Delta-E= -0.000113684804 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.420610464293 IErMin= 2 ErrMin= 9.04D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: 0.196D+00 0.399D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.458D-01 0.930D-01 0.861D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=3.06D-03 DE=-1.14D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: E= -309.420518879765 Delta-E= 0.000091584527 Rises=F Damp=F DIIS: error= 2.10D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.420610464293 IErMin= 2 ErrMin= 9.04D-04 ErrMax= 2.10D-03 EMaxC= 1.00D-01 BMatC= 6.55D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: 0.122D+00-0.909D-01 0.622D+00 0.348D+00 Coeff-En: 0.000D+00 0.000D+00 0.753D+00 0.247D+00 Coeff: 0.218D-01-0.163D-01 0.729D+00 0.265D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.73D-03 DE= 9.16D-05 OVMax= 2.46D-03 Cycle 5 Pass 1 IDiag 1: E= -309.420635069569 Delta-E= -0.000116189803 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.420635069569 IErMin= 5 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: -0.946D-01 0.130D+00-0.129D+00-0.385D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.114D+00 0.000D+00 0.886D+00 Coeff: -0.943D-01 0.130D+00-0.128D+00-0.384D+00 0.148D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=9.41D-04 DE=-1.16D-04 OVMax= 2.21D-03 Cycle 6 Pass 1 IDiag 1: E= -309.420639356302 Delta-E= -0.000004286734 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.420639356302 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.120D-01-0.498D-01-0.762D-01 0.241D+00 0.888D+00 Coeff: -0.147D-01 0.120D-01-0.498D-01-0.762D-01 0.241D+00 0.888D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.04D-04 DE=-4.29D-06 OVMax= 1.79D-04 Cycle 7 Pass 1 IDiag 1: E= -309.420639392308 Delta-E= -0.000000036005 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.420639392308 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.370D-01 0.131D-02 0.664D-01-0.293D+00 0.789D+00 Coeff-Com: 0.451D+00 Coeff: 0.224D-01-0.370D-01 0.131D-02 0.664D-01-0.293D+00 0.789D+00 Coeff: 0.451D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=1.05D-04 DE=-3.60D-08 OVMax= 1.82D-04 Cycle 8 Pass 1 IDiag 1: E= -309.420639418521 Delta-E= -0.000000026213 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.420639418521 IErMin= 8 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.331D-03 0.319D-02 0.265D-02-0.741D-02-0.933D-01 Coeff-Com: 0.423D-01 0.105D+01 Coeff: 0.570D-03-0.331D-03 0.319D-02 0.265D-02-0.741D-02-0.933D-01 Coeff: 0.423D-01 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=1.15D-05 DE=-2.62D-08 OVMax= 2.88D-05 Cycle 9 Pass 1 IDiag 1: E= -309.420639419098 Delta-E= -0.000000000577 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.420639419098 IErMin= 9 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.242D-02-0.366D-03-0.399D-02 0.158D-01-0.341D-01 Coeff-Com: -0.239D-01-0.457D-01 0.109D+01 Coeff: -0.140D-02 0.242D-02-0.366D-03-0.399D-02 0.158D-01-0.341D-01 Coeff: -0.239D-01-0.457D-01 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.51D-06 DE=-5.77D-10 OVMax= 6.93D-06 Cycle 10 Pass 1 IDiag 1: E= -309.420639419125 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.420639419125 IErMin=10 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04 0.117D-04-0.165D-03-0.528D-04-0.168D-03 0.709D-02 Coeff-Com: -0.442D-02-0.602D-01-0.398D-01 0.110D+01 Coeff: -0.252D-04 0.117D-04-0.165D-03-0.528D-04-0.168D-03 0.709D-02 Coeff: -0.442D-02-0.602D-01-0.398D-01 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.35D-08 MaxDP=8.83D-07 DE=-2.67D-11 OVMax= 1.69D-06 Cycle 11 Pass 1 IDiag 1: E= -309.420639419127 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.420639419127 IErMin=11 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.204D-03 0.649D-04 0.337D-03-0.121D-02 0.118D-02 Coeff-Com: 0.318D-02 0.157D-01-0.765D-01-0.245D+00 0.130D+01 Coeff: 0.119D-03-0.204D-03 0.649D-04 0.337D-03-0.121D-02 0.118D-02 Coeff: 0.318D-02 0.157D-01-0.765D-01-0.245D+00 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=2.69D-07 DE=-2.16D-12 OVMax= 3.83D-07 Cycle 12 Pass 1 IDiag 1: E= -309.420639419127 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.420639419127 IErMin=12 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.470D-04 0.275D-05-0.849D-04 0.358D-03-0.102D-02 Coeff-Com: -0.529D-03 0.125D-02 0.319D-01-0.558D-01-0.397D+00 0.142D+01 Coeff: -0.254D-04 0.470D-04 0.275D-05-0.849D-04 0.358D-03-0.102D-02 Coeff: -0.529D-03 0.125D-02 0.319D-01-0.558D-01-0.397D+00 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=1.43D-07 DE=-2.27D-13 OVMax= 1.72D-07 SCF Done: E(UB+HF-LYP) = -309.420639419 A.U. after 12 cycles Convg = 0.6809D-08 -V/T = 2.2878 S**2 = 0.7549 KE= 2.402623393453D+02 PE=-9.050528008173D+02 EE= 2.758627834847D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Leave Link 502 at Mon Jun 2 08:05:14 2008, MaxMem= 1468006400 cpu: 5.3 (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 0.95636118D-01 Leave Link 801 at Mon Jun 2 08:05:14 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 Mon Jun 2 08:05:15 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 Mon Jun 2 08:05:16 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 Mon Jun 2 08:05:18 2008, MaxMem= 1468006400 cpu: 5.7 (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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 9.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.430784D+02 2 0.000000D+00 0.433921D+02 3 0.847703D+01 0.000000D+00 0.107808D+03 Isotropic polarizability for W= 0.000000 64.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:05:20 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 -- -19.25134 -10.33458 -4.32564 -2.83807 -2.83095 Alpha occ. eigenvalues -- -2.82926 -1.16497 -0.57788 -0.48199 -0.46590 Alpha occ. eigenvalues -- -0.44456 -0.30943 -0.30909 -0.30286 -0.30278 Alpha occ. eigenvalues -- -0.29398 -0.17737 Alpha virt. eigenvalues -- -0.08173 -0.07997 -0.01103 0.00293 0.02544 Alpha virt. eigenvalues -- 0.07948 0.08821 0.10644 0.17882 0.29262 Alpha virt. eigenvalues -- 0.31530 0.47954 0.61968 0.64880 0.68191 Alpha virt. eigenvalues -- 0.70790 0.77713 0.77857 0.87212 0.88472 Alpha virt. eigenvalues -- 1.01979 1.64556 2.53111 Beta occ. eigenvalues -- -19.24788 -10.33015 -4.32486 -2.83846 -2.83040 Beta occ. eigenvalues -- -2.82854 -1.15781 -0.56844 -0.46663 -0.46214 Beta occ. eigenvalues -- -0.42669 -0.30696 -0.30590 -0.30062 -0.30057 Beta occ. eigenvalues -- -0.28966 Beta virt. eigenvalues -- -0.10428 -0.07432 -0.05428 0.00125 0.00981 Beta virt. eigenvalues -- 0.03004 0.08745 0.09915 0.11857 0.18659 Beta virt. eigenvalues -- 0.30392 0.31844 0.49063 0.62401 0.65382 Beta virt. eigenvalues -- 0.68493 0.71870 0.79084 0.79229 0.88357 Beta virt. eigenvalues -- 0.89774 1.03281 1.65049 2.54017 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.608370 0.277213 -0.016752 2 C 0.277213 5.234401 0.508211 3 O -0.016752 0.508211 7.619886 Mulliken atomic charges: 1 1 Cu 0.131169 2 C -0.019825 3 O -0.111345 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.131169 2 C -0.019825 3 O -0.111345 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.615810 0.002560 -0.004760 2 C 0.002560 0.397308 -0.102424 3 O -0.004760 -0.102424 0.196131 Mulliken atomic spin densities: 1 1 Cu 0.613610 2 C 0.297443 3 O 0.088947 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.018985 2 C 0.903792 3 O -0.884807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.018985 2 C 0.903792 3 O -0.884807 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.2571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8555 Y= 0.0000 Z= -1.3037 Tot= 1.5593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2308 YY= -23.5866 ZZ= -30.0729 XY= 0.0000 XZ= -1.4379 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0659 YY= 2.7102 ZZ= -3.7761 XY= 0.0000 XZ= -1.4379 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7842 YYY= 0.0000 ZZZ= -94.8517 XYY= -4.3095 XXY= 0.0000 XXZ= -28.2359 XZZ= -11.1536 YZZ= 0.0000 YYZ= -24.0942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.5355 YYYY= -28.3577 ZZZZ= -483.9270 XXXY= 0.0000 XXXZ= -34.5511 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.5233 ZZZY= 0.0000 XXYY= -12.6707 XXZZ= -86.3172 YYZZ= -71.7803 XXYZ= 0.0000 YYXZ= -10.6417 ZZXY= 0.0000 N-N= 7.950703856819D+01 E-N=-9.050528004734D+02 KE= 2.402623393453D+02 Exact polarizability: 43.078 0.000 43.392 8.477 0.000 107.808 Approx polarizability: 53.807 0.000 46.961 18.471 0.000 179.973 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07520 0.02683 0.02509 2 C(13) 0.17557 197.36897 70.42615 65.83520 3 O(17) 0.03695 -22.40004 -7.99289 -7.47185 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.078531 0.044780 -0.123312 2 Atom 0.285329 -0.126213 -0.159116 3 Atom 0.472260 -0.317790 -0.154470 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.116603 0.000000 2 Atom 0.000000 -0.078020 0.000000 3 Atom 0.000000 -0.323677 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1766 -25.004 -8.922 -8.340 -0.4157 0.0000 0.9095 1 Cu(63) Bbb 0.0448 6.340 2.262 2.115 0.0000 1.0000 0.0000 Bcc 0.1318 18.664 6.660 6.226 0.9095 0.0000 0.4157 Baa -0.1724 -23.136 -8.256 -7.717 0.1680 0.0000 0.9858 2 C(13) Bbb -0.1262 -16.937 -6.043 -5.649 0.0000 1.0000 0.0000 Bcc 0.2986 40.073 14.299 13.367 0.9858 0.0000 -0.1680 Baa -0.3178 22.995 8.205 7.670 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2916 21.101 7.530 7.039 0.3901 0.0000 0.9208 Bcc 0.6094 -44.097 -15.735 -14.709 0.9208 0.0000 -0.3901 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:05:21 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.36581361D-01-1.00385828D-12-5.12896581D-01 Polarizability= 4.30784488D+01 2.54707655D-09 4.33921396D+01 8.47703123D+00 1.67342620D-08 1.07808039D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000472036 0.000000000 0.000442490 2 6 -0.004458737 0.000000000 -0.004476421 3 8 0.003986701 0.000000000 0.004033930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004476421 RMS 0.002838303 Leave Link 716 at Mon Jun 2 08:05:21 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= 1. Leave Link 106 at Mon Jun 2 08:05:21 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 79.3831137603 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= 4 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 Mon Jun 2 08:05:21 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:05:22 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.2591889523 hartrees. Leave Link 303 at Mon Jun 2 08:05:22 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 Mon Jun 2 08:05:23 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= -309.419279343608 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419279343608 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.17D-03 MaxDP=1.11D-02 OVMax= 4.72D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419190367141 Delta-E= 0.000088976467 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.419279343608 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: 0.793D+00 0.207D+00 Coeff-En: 0.610D+00 0.390D+00 Coeff: 0.642D+00 0.358D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=5.27D-03 DE= 8.90D-05 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: E= -309.419430630407 Delta-E= -0.000240263266 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419430630407 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: 0.385D+00 0.238D+00 0.378D+00 Coeff-En: 0.000D+00 0.126D+00 0.874D+00 Coeff: 0.864D-01 0.151D+00 0.763D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=2.92D-03 DE=-2.40D-04 OVMax= 3.03D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419393107077 Delta-E= 0.000037523330 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.419430630407 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: 0.746D-01 0.237D-01 0.533D+00 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.615D+00 0.385D+00 Coeff: 0.149D-01 0.473D-02 0.599D+00 0.382D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.57D-03 DE= 3.75D-05 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: E= -309.419470905339 Delta-E= -0.000077798262 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419470905339 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.213D-01-0.533D-01 0.705D-01 0.198D-01 0.984D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01-0.533D-01 0.704D-01 0.198D-01 0.984D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=2.95D-04 DE=-7.78D-05 OVMax= 6.50D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419472104502 Delta-E= -0.000001199163 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419472104502 IErMin= 6 ErrMin= 5.66D-05 ErrMax= 5.66D-05 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 4.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01-0.474D-01-0.140D-01-0.247D-01 0.722D+00 0.387D+00 Coeff: -0.222D-01-0.474D-01-0.140D-01-0.247D-01 0.722D+00 0.387D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.96D-04 DE=-1.20D-06 OVMax= 3.64D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419472251550 Delta-E= -0.000000147048 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419472251550 IErMin= 7 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 5.57D-08 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-02 0.492D-02-0.239D-01-0.897D-02-0.224D+00 0.155D+00 Coeff-Com: 0.109D+01 Coeff: 0.435D-02 0.492D-02-0.239D-01-0.897D-02-0.224D+00 0.155D+00 Coeff: 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=9.40D-05 DE=-1.47D-07 OVMax= 2.09D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419472285827 Delta-E= -0.000000034277 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419472285827 IErMin= 8 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 5.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03 0.961D-03 0.227D-02 0.124D-02-0.461D-02-0.131D-01 Coeff-Com: -0.111D+00 0.112D+01 Coeff: 0.316D-03 0.961D-03 0.227D-02 0.124D-02-0.461D-02-0.131D-01 Coeff: -0.111D+00 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.23D-05 DE=-3.43D-08 OVMax= 2.99D-05 Cycle 9 Pass 1 IDiag 1: E= -309.419472286287 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419472286287 IErMin= 9 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03-0.132D-03 0.109D-02 0.224D-04 0.132D-01-0.722D-02 Coeff-Com: -0.506D-01-0.693D-01 0.111D+01 Coeff: -0.252D-03-0.132D-03 0.109D-02 0.224D-04 0.132D-01-0.722D-02 Coeff: -0.506D-01-0.693D-01 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.61D-06 DE=-4.60D-10 OVMax= 7.30D-06 Cycle 10 Pass 1 IDiag 1: E= -309.419472286321 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419472286321 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-05-0.186D-04-0.152D-03-0.128D-03-0.328D-03 0.545D-03 Coeff-Com: 0.890D-02-0.652D-01-0.411D-01 0.110D+01 Coeff: -0.869D-05-0.186D-04-0.152D-03-0.128D-03-0.328D-03 0.545D-03 Coeff: 0.890D-02-0.652D-01-0.411D-01 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=8.84D-07 DE=-3.35D-11 OVMax= 1.56D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419472286323 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419472286323 IErMin=11 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04 0.750D-05-0.583D-04 0.487D-04-0.109D-02 0.715D-03 Coeff-Com: 0.223D-02 0.222D-01-0.957D-01-0.277D+00 0.135D+01 Coeff: 0.220D-04 0.750D-05-0.583D-04 0.487D-04-0.109D-02 0.715D-03 Coeff: 0.223D-02 0.222D-01-0.957D-01-0.277D+00 0.135D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.66D-07 DE=-2.50D-12 OVMax= 4.43D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419472286324 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419472286324 IErMin=12 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-05-0.449D-05 0.373D-04 0.663D-05 0.379D-03-0.373D-03 Coeff-Com: -0.164D-02 0.130D-02 0.377D-01-0.747D-01-0.359D+00 0.140D+01 Coeff: -0.482D-05-0.449D-05 0.373D-04 0.663D-05 0.379D-03-0.373D-03 Coeff: -0.164D-02 0.130D-02 0.377D-01-0.747D-01-0.359D+00 0.140D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=1.79D-07 DE=-2.27D-13 OVMax= 2.18D-07 SCF Done: E(UB+HF-LYP) = -309.419472286 A.U. after 12 cycles Convg = 0.8627D-08 -V/T = 2.2880 S**2 = 0.7543 KE= 2.402270871023D+02 PE=-9.046340147593D+02 EE= 2.757282664183D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Leave Link 502 at Mon Jun 2 08:05:24 2008, MaxMem= 1468006400 cpu: 5.2 (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 0.97205494D-01 Leave Link 801 at Mon Jun 2 08:05:25 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 Mon Jun 2 08:05:26 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 Mon Jun 2 08:05:26 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 Mon Jun 2 08:05:28 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.458702D+02 2 0.000000D+00 0.459702D+02 3 0.970105D+01 0.000000D+00 0.107865D+03 Isotropic polarizability for W= 0.000000 66.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 08:05:30 2008, MaxMem= 1468006400 cpu: 3.6 (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 -- -19.25063 -10.33387 -4.32178 -2.83418 -2.82704 Alpha occ. eigenvalues -- -2.82543 -1.16239 -0.57305 -0.47748 -0.46192 Alpha occ. eigenvalues -- -0.44055 -0.30531 -0.30513 -0.29896 -0.29889 Alpha occ. eigenvalues -- -0.29023 -0.17541 Alpha virt. eigenvalues -- -0.07820 -0.07713 -0.01044 0.00285 0.02562 Alpha virt. eigenvalues -- 0.07983 0.08977 0.10442 0.18364 0.29864 Alpha virt. eigenvalues -- 0.32129 0.48544 0.62945 0.65585 0.68922 Alpha virt. eigenvalues -- 0.71266 0.78059 0.78212 0.87676 0.88843 Alpha virt. eigenvalues -- 1.02284 1.65126 2.53469 Beta occ. eigenvalues -- -19.24776 -10.32993 -4.32083 -2.83439 -2.82628 Beta occ. eigenvalues -- -2.82456 -1.15641 -0.56494 -0.46483 -0.45874 Beta occ. eigenvalues -- -0.42439 -0.30286 -0.30194 -0.29659 -0.29653 Beta occ. eigenvalues -- -0.28567 Beta virt. eigenvalues -- -0.10315 -0.07121 -0.05294 0.00189 0.00998 Beta virt. eigenvalues -- 0.03033 0.08793 0.10123 0.11758 0.19161 Beta virt. eigenvalues -- 0.30833 0.32419 0.49581 0.63336 0.65970 Beta virt. eigenvalues -- 0.69219 0.72215 0.79444 0.79596 0.88849 Beta virt. eigenvalues -- 0.90163 1.03642 1.65570 2.54447 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.668481 0.268977 -0.015195 2 C 0.268977 5.200697 0.521607 3 O -0.015195 0.521607 7.580045 Mulliken atomic charges: 1 1 Cu 0.077737 2 C 0.008720 3 O -0.086457 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.077737 2 C 0.008720 3 O -0.086457 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.681923 -0.002848 -0.004167 2 C -0.002848 0.336603 -0.081815 3 O -0.004167 -0.081815 0.159133 Mulliken atomic spin densities: 1 1 Cu 0.674908 2 C 0.251941 3 O 0.073151 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.073459 2 C 0.888602 3 O -0.815142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.073459 2 C 0.888602 3 O -0.815142 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.5207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7678 Y= 0.0000 Z= -0.2661 Tot= 0.8126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2939 YY= -23.8209 ZZ= -28.7851 XY= 0.0000 XZ= -1.2376 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6727 YY= 2.1457 ZZ= -2.8185 XY= 0.0000 XZ= -1.2376 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5826 YYY= 0.0000 ZZZ= -87.7053 XYY= -4.2652 XXY= 0.0000 XXZ= -27.0812 XZZ= -10.5156 YZZ= 0.0000 YYZ= -23.3539 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.4142 YYYY= -29.7114 ZZZZ= -468.6899 XXXY= 0.0000 XXXZ= -34.0497 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.2432 ZZZY= 0.0000 XXYY= -13.0579 XXZZ= -85.2072 YYZZ= -71.8307 XXYZ= 0.0000 YYXZ= -10.5491 ZZXY= 0.0000 N-N= 7.925918895233D+01 E-N=-9.046340154114D+02 KE= 2.402270871023D+02 Exact polarizability: 45.870 0.000 45.970 9.701 0.000 107.865 Approx polarizability: 57.074 0.000 49.758 20.175 0.000 175.695 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.06993 0.02495 0.02333 2 C(13) 0.17445 196.11937 69.98026 65.41838 3 O(17) 0.03179 -19.27029 -6.87612 -6.42788 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079858 0.052258 -0.132115 2 Atom 0.248315 -0.102865 -0.145449 3 Atom 0.418963 -0.271051 -0.147912 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.105996 0.000000 2 Atom 0.000000 -0.046541 0.000000 3 Atom 0.000000 -0.257135 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1760 -24.922 -8.893 -8.313 -0.3827 0.0000 0.9239 1 Cu(63) Bbb 0.0523 7.399 2.640 2.468 0.0000 1.0000 0.0000 Bcc 0.1238 17.523 6.253 5.845 0.9239 0.0000 0.3827 Baa -0.1509 -20.246 -7.224 -6.753 0.1158 0.0000 0.9933 2 C(13) Bbb -0.1029 -13.804 -4.925 -4.604 0.0000 1.0000 0.0000 Bcc 0.2537 34.050 12.150 11.358 0.9933 0.0000 -0.1158 Baa -0.2711 19.613 6.998 6.542 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2472 17.885 6.382 5.966 0.3601 0.0000 0.9329 Bcc 0.5182 -37.498 -13.380 -12.508 0.9329 0.0000 -0.3601 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:05:30 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.02089042D-01-3.38621845D-13-1.04684586D-01 Polarizability= 4.58702275D+01-2.59536748D-10 4.59702393D+01 9.70104985D+00 6.69390281D-09 1.07864854D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000477028 0.000000000 -0.000479281 2 6 0.004406246 0.000000000 0.004329299 3 8 -0.003929218 0.000000000 -0.003850018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406246 RMS 0.002766395 Leave Link 716 at Mon Jun 2 08:05:31 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= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 1.74D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.86D-02 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 2.05D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.44D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.294596D+03 K= 2 block: 1 2 1 0.000000D+00 2 -0.115397D+03 0.000000D+00 K= 3 block: 1 2 3 1 -0.739631D+03 2 0.205146D-05 -0.682436D+03 3 -0.324081D+03 0.000000D+00 -0.150327D+02 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 4 EMax= 6.25D-02 Leave Link 106 at Mon Jun 2 08:05:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19914312D-01-4.64879584D-13-3.08819629D-01 Polarizability= 4.47170976D+01 1.92706724D-02 4.47161065D+01 9.25182501D+00 1.06036725D-02 1.08132906D+02 HyperPolar =-2.94595960D+02-8.91610048D-07-1.15397011D+02 -3.96105241D-07-7.39631080D+02 2.05146363D-06 -6.82436243D+02-3.24080719D+02 5.52887448D-07 -1.50326795D+01 Full mass-weighted force constant matrix: Low frequencies --- -27.1995 -15.6819 -6.3360 -0.0009 -0.0008 -0.0003 Low frequencies --- 239.5016 375.7330 1873.4942 Diagonal vibrational polarizability: 1.4877805 0.0000009 20.8226183 Diagonal vibrational hyperpolarizability: -11.1240814 -0.0498373 263.2022267 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 -- 239.4997 375.7329 1873.4942 Red. masses -- 15.9870 14.5949 13.4245 Frc consts -- 0.5403 1.2140 27.7622 IR Inten -- 21.2864 6.9689 1434.0865 Raman Activ -- 93.0211 17.6303 441.7211 Depolar (P) -- 0.2661 0.6343 0.7248 Depolar (U) -- 0.4204 0.7763 0.8405 Atom AN X Y Z X Y Z X Y Z 1 29 0.09 0.00 0.18 -0.01 0.00 0.20 0.00 0.00 0.00 2 6 -0.68 0.00 -0.01 0.46 0.00 -0.79 0.50 0.00 0.63 3 8 0.16 0.00 -0.69 -0.29 0.00 -0.20 -0.38 0.00 -0.46 ------------------- - 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 -- 8.04275 464.09508 472.13782 X 0.20390 0.97899 0.00000 Y 0.00000 0.00000 1.00000 Z 0.97899 -0.20390 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 10.76919 0.18663 0.18345 Rotational constants (GHZ): 224.39368 3.88873 3.82249 Zero-point vibrational energy 14885.9 (Joules/Mol) 3.55781 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 344.59 540.60 2695.54 (Kelvin) Zero-point correction= 0.005670 (Hartree/Particle) Thermal correction to Energy= 0.009338 Thermal correction to Enthalpy= 0.010283 Thermal correction to Gibbs Free Energy= -0.020967 Sum of electronic and zero-point Energies= -309.414193 Sum of electronic and thermal Energies= -309.410524 Sum of electronic and thermal Enthalpies= -309.409580 Sum of electronic and thermal Free Energies= -309.440830 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.860 9.283 65.770 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.434 Rotational 0.889 2.981 22.093 Vibrational 4.082 3.321 2.865 Vibration 1 0.657 1.780 1.807 Vibration 2 0.747 1.522 1.056 Q Log10(Q) Ln(Q) Total Bot 0.440651D+10 9.644094 22.206348 Total V=0 0.178643D+13 12.251987 28.211242 Vib (Bot) 0.430231D-02 -2.366299 -5.448604 Vib (Bot) 1 0.818897D+00 -0.086771 -0.199797 Vib (Bot) 2 0.482638D+00 -0.316378 -0.728488 Vib (V=0) 0.174419D+01 0.241594 0.556290 Vib (V=0) 1 0.145947D+01 0.164197 0.378077 Vib (V=0) 2 0.119494D+01 0.077346 0.178095 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.340782D+08 7.532477 17.344168 Rotational 0.150275D+05 4.176886 9.617636 Cu1CONBOT IR Spectrum 1 8 3 2 7 7 3 3 6 9 X X X X X X X X X X X X X X X X X X X X X X Cu1CONBOT Raman Spectrum 1 8 3 2 7 7 3 3 6 9 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 0.000007349 0.000000000 -0.000001205 2 6 -0.000001928 0.000000000 -0.000001570 3 8 -0.000005420 0.000000000 0.000002774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007349 RMS 0.000003312 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.414694D-02 2 0.000000D+00 -0.262156D-03 3 0.406415D-02 0.000000D+00 0.763658D-01 4 -0.380378D-02 0.000000D+00 0.459125D-02 0.372493D+00 5 0.000000D+00 0.264302D-03 0.000000D+00 0.000000D+00 -0.288023D-03 6 0.785574D-02 0.000000D+00 -0.554099D-01 0.427008D+00 0.160375D-05 7 -0.343157D-03 0.000000D+00 -0.865540D-02 -0.368689D+00 0.000000D+00 8 0.000000D+00 -0.214609D-05 0.000000D+00 0.000000D+00 0.237201D-04 9 -0.119199D-01 0.000000D+00 -0.209559D-01 -0.431599D+00 -0.128455D-05 6 7 8 9 6 0.597147D+00 7 -0.434864D+00 0.369032D+00 8 -0.166610D-05 0.000000D+00 -0.215740D-04 9 -0.541737D+00 0.443519D+00 0.114424D-05 0.562693D+00 Force constants in internal coordinates: 1 2 3 1 0.763579D-01 2 0.216505D-01 0.919540D+00 3 0.150833D-01 0.346631D-01 0.604600D-01 Leave Link 716 at Mon Jun 2 08:05:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000575 RMS 0.000000336 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: R1 R2 A1 R1 0.07636 R2 0.02165 0.91954 A1 0.01508 0.03466 0.06046 Eigenvalues --- 0.05095 0.08389 0.92152 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70180 0.00000 0.00000 0.00000 0.00000 3.70180 R2 2.23585 0.00000 0.00000 0.00000 0.00000 2.23585 A1 2.44652 0.00000 0.00000 0.00000 0.00000 2.44652 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.035221D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9589 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1832 -DE/DX = 0.0 ! ! A1 A(1,2,3) 140.175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:05:32 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\UB3LYP\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Fre q\\Cu1CONBOT\\0,2\Cu,0.000095162,0.,0.0002302319\C,-0.0001591499,0.,1. 9591391263\O,0.7574713686,0.,2.8679088898\\Version=IA64L-G03RevE.01\HF =-309.4198629\S2=0.754621\S2-1=0.\S2A=0.750006\RMSD=8.292e-09\RMSF=3.3 12e-06\ZeroPoint=0.0056697\Thermal=0.0093384\Dipole=-0.3199143,0.,-0.3 088196\DipoleDeriv=0.1226473,-0.000025,-0.2516065,-0.0000855,-0.020019 1,-0.0000575,-0.1281809,-0.0000581,-0.2450469,0.1197866,-0.0001248,2.3 475604,-0.0000477,0.2432544,0.000007,0.5242911,0.0001085,2.3335423,-0. 2424338,0.0001499,-2.0959539,0.0001332,-0.2232353,0.0000505,-0.3961102 ,-0.0000504,-2.0884953\Polar=44.7170976,0.0192707,44.7161065,9.251825, 0.0106037,108.1329057\PolarDeriv=-6.1202664,0.,-3.8744287,-19.4789314, 0.,-5.4964607,0.,-2.5379009,0.,0.,-14.1413986,0.,-8.3112327,0.,-5.9583 639,-2.1915116,0.,-9.6300246,21.2807166,0.,25.2994186,20.4757575,0.,-1 3.6475517,0.,2.6890681,0.,0.,7.7544762,0.,23.4223382,0.,21.6220975,-2. 6094616,0.,-40.2699025,-15.1604502,0.,-21.4249898,-0.9968261,0.,19.144 0124,0.,-0.1511672,0.,0.,6.3869224,0.,-15.1111055,0.,-15.6637336,4.800 9733,0.,49.8999271\HyperPolar=-294.59596,-0.0000009,-115.3970113,-0.00 00004,-739.63108,0.0000021,-682.4362433,-324.0807194,0.0000006,-15.032 6795\PG=CS [SG(C1Cu1O1)]\NImag=0\\0.00414694,-0.00000009,-0.00026216,0 .00406415,-0.00000020,0.07636577,-0.00380378,-0.00000077,0.00459125,0. 37249286,-0.00000012,0.00026430,-0.00000032,0.00000036,-0.00028802,0.0 0785574,0.00000006,-0.05540986,0.42700805,0.00000160,0.59714651,-0.000 34316,0.00000086,-0.00865540,-0.36868908,-0.00000024,-0.43486378,0.369 03224,0.00000021,-0.00000215,0.00000052,0.00000040,0.00002372,-0.00000 167,-0.00000061,-0.00002157,-0.01191988,0.00000014,-0.02095591,-0.4315 9930,-0.00000128,-0.54173665,0.44351919,0.00000114,0.56269257\\-0.0000 0735,0.,0.00000120,0.00000193,0.,0.00000157,0.00000542,0.,-0.00000277\ \\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 1.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 08:05:32 2008.