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/356665/Gau-11180.inp -scrdir=/scratch/batch/356665/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 11181. 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(Full ,NBOread,SaveNBOs) ---------------------------------------------------------------------- 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; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 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; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 07:47:14 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 07:47:16 2008, MaxMem= 1468006400 cpu: 0.7 (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 07:47:16 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 0.000000 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 07:47:18 2008, MaxMem= 1468006400 cpu: 0.6 (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 07:47:18 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 07:47:19 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 07:47:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.654271053531 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 07:47:20 2008, MaxMem= 1468006400 cpu: 0.6 (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= -305.419180731642 Delta-E= 3.450563907724 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= -309.266940258497 Delta-E= -3.847759526856 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266940258497 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= -309.344552443137 Delta-E= -0.077612184640 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344552443137 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= -0.061598153842 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= -309.419681493117 Delta-E= -0.002268572740 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419681493117 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= -309.419862823862 Delta-E= -0.000009616371 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862823862 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= -309.419862903070 Delta-E= -0.000000079208 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862903070 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= -309.419862906343 Delta-E= -0.000000003273 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862906343 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= -309.419862907262 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862907262 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=-7.42D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862907265 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862907265 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=-3.07D-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 07:47:22 2008, MaxMem= 1468006400 cpu: 6.7 (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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0.00000 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 1 O -19.25103 29.12362 2 O -10.33429 15.96899 3 O -4.32361 2.68750 4 O -2.83602 5.08706 5 O -2.82889 5.09255 6 O -2.82724 5.09239 7 O -1.16376 2.84001 8 O -0.57548 2.49118 9 O -0.47975 2.09551 10 O -0.46397 2.00611 11 O -0.44258 2.21606 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 23 V 0.07963 0.33416 24 V 0.08900 0.47647 25 V 0.10529 0.52285 26 V 0.18116 1.50598 27 V 0.29563 1.52053 28 V 0.31827 1.33700 29 V 0.48250 2.31259 30 V 0.62452 2.26827 31 V 0.65237 3.30170 32 V 0.68555 2.96635 33 V 0.71027 3.08666 34 V 0.77892 4.34493 35 V 0.78040 4.30249 36 V 0.87450 4.09206 37 V 0.88656 4.31389 38 V 1.02126 4.45439 39 V 1.64827 3.95723 40 V 2.53181 1.63995 Orbital energies and kinetic energies (beta): 1 2 1 O -19.24787 29.12617 2 O -10.33011 15.97125 3 O -4.32275 2.68770 4 O -2.83633 5.08823 5 O -2.82823 5.09320 6 O -2.82645 5.09322 7 O -1.15720 2.83054 8 O -0.56672 2.50233 9 O -0.46577 2.14379 10 O -0.46050 2.00985 11 O -0.42557 2.23429 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 23 V 0.08766 0.36774 24 V 0.10022 0.51059 25 V 0.11799 0.52370 26 V 0.18905 1.43507 27 V 0.30610 1.54259 28 V 0.32128 1.33969 29 V 0.49324 2.30728 30 V 0.62863 2.27783 31 V 0.65679 3.32950 32 V 0.68854 2.92749 33 V 0.72040 3.10317 34 V 0.79273 4.29476 35 V 0.79421 4.25450 36 V 0.88610 4.07605 37 V 0.89969 4.28392 38 V 1.03457 4.41623 39 V 1.65296 3.96582 40 V 2.54123 1.63709 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 07:47:23 2008, MaxMem= 1468006400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOT Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99838 2 Cu 1 S Val( 4S) 0.85166 3 Cu 1 S Ryd( 5S) 0.00377 4 Cu 1 px Cor( 3p) 1.99985 5 Cu 1 px Val( 4p) 0.00937 6 Cu 1 px Ryd( 5p) 0.00020 7 Cu 1 py Cor( 3p) 1.99982 8 Cu 1 py Ryd( 5p) 0.00017 9 Cu 1 py Val( 4p) 0.00020 10 Cu 1 pz Cor( 3p) 1.99866 11 Cu 1 pz Val( 4p) 0.09038 12 Cu 1 pz Ryd( 5p) 0.00054 13 Cu 1 dxy Val( 3d) 1.99990 14 Cu 1 dxy Ryd( 4d) 0.00004 15 Cu 1 dxz Val( 3d) 1.97204 16 Cu 1 dxz Ryd( 4d) 0.00013 17 Cu 1 dyz Val( 3d) 1.95369 18 Cu 1 dyz Ryd( 4d) 0.00004 19 Cu 1 dx2y2 Val( 3d) 1.99986 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.93087 22 Cu 1 dz2 Ryd( 4d) 0.00047 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.52545 25 C 2 S Ryd( 3S) 0.02294 26 C 2 px Val( 2p) 0.79444 27 C 2 px Ryd( 3p) 0.00842 28 C 2 py Val( 2p) 0.55430 29 C 2 py Ryd( 3p) 0.00143 30 C 2 pz Val( 2p) 0.82329 31 C 2 pz Ryd( 3p) 0.01432 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.74749 34 O 3 S Ryd( 3S) 0.00307 35 O 3 px Val( 2p) 1.59532 36 O 3 px Ryd( 3p) 0.00208 37 O 3 py Val( 2p) 1.49014 38 O 3 py Ryd( 3p) 0.00029 39 O 3 pz Val( 2p) 1.60633 40 O 3 pz Ryd( 3p) 0.00106 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.18995 17.99670 10.80796 0.00539 28.81005 C 2 0.25572 1.99969 3.69748 0.04711 5.74428 O 3 -0.44567 1.99988 6.43929 0.00650 8.44567 ======================================================================= * Total * 0.00000 21.99627 20.94473 0.05900 43.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99627 ( 99.9689% of 12) Valence 20.94473 ( 99.7368% of 21) Natural Minimal Basis 42.94100 ( 99.8628% of 43) Natural Rydberg Basis 0.05900 ( 0.1372% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.85)3d( 9.86)4p( 0.10) C 2 [core]2S( 1.53)2p( 2.17)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.69) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5404 0.0923 2. C 0.5404 0.0000 2.1321 3. O 0.0923 2.1321 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6326 2. C 2.6724 3. O 2.2243 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5069 -0.0139 2. C 0.5069 0.0000 1.2895 3. O -0.0139 1.2895 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4930 2. C 1.7964 3. O 1.2757 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3542 0.0929 2. C 0.3542 0.0000 0.4286 3. O 0.0929 0.4286 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4471 2. C 0.7828 3. O 0.5216 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99942 -4.30813 2 Cu 1 S Val( 4S) 0.71806 -0.14702 3 Cu 1 S Ryd( 5S) 0.00223 0.93704 4 Cu 1 px Cor( 3p) 0.99993 -2.82724 5 Cu 1 px Val( 4p) 0.00852 0.01389 6 Cu 1 px Ryd( 5p) 0.00011 0.07616 7 Cu 1 py Cor( 3p) 0.99991 -2.82858 8 Cu 1 py Ryd( 4p) 0.00003 0.00919 9 Cu 1 py Val( 5p) 0.00008 0.07308 10 Cu 1 pz Cor( 3p) 0.99929 -2.83086 11 Cu 1 pz Val( 4p) 0.07547 0.09496 12 Cu 1 pz Ryd( 5p) 0.00026 0.43705 13 Cu 1 dxy Val( 3d) 0.99997 -0.30108 14 Cu 1 dxy Ryd( 4d) 0.00000 0.77839 15 Cu 1 dxz Val( 3d) 0.98832 -0.30431 16 Cu 1 dxz Ryd( 4d) 0.00010 0.90275 17 Cu 1 dyz Val( 3d) 0.97657 -0.30243 18 Cu 1 dyz Ryd( 4d) 0.00003 0.85514 19 Cu 1 dx2y2 Val( 3d) 0.99996 -0.30108 20 Cu 1 dx2y2 Ryd( 4d) 0.00000 0.77936 21 Cu 1 dz2 Val( 3d) 0.96462 -0.30301 22 Cu 1 dz2 Ryd( 4d) 0.00024 1.18428 23 C 2 S Cor( 1S) 0.99988 -10.23338 24 C 2 S Val( 2S) 0.79358 -0.46850 25 C 2 S Ryd( 3S) 0.01157 0.89343 26 C 2 px Val( 2p) 0.48648 -0.12401 27 C 2 px Ryd( 3p) 0.00568 0.31859 28 C 2 py Val( 2p) 0.28034 -0.15869 29 C 2 py Ryd( 3p) 0.00079 0.30849 30 C 2 pz Val( 2p) 0.41434 -0.09614 31 C 2 pz Ryd( 3p) 0.00940 0.79790 32 O 3 S Cor( 1S) 0.99994 -19.00969 33 O 3 S Val( 2S) 0.87460 -1.01798 34 O 3 S Ryd( 3S) 0.00155 1.61907 35 O 3 px Val( 2p) 0.83378 -0.39071 36 O 3 px Ryd( 3p) 0.00132 0.64766 37 O 3 py Val( 2p) 0.74212 -0.34957 38 O 3 py Ryd( 3p) 0.00015 0.68463 39 O 3 pz Val( 2p) 0.81065 -0.39515 40 O 3 pz Ryd( 3p) 0.00068 0.68107 [ 5 electrons found in the effective core potential] WARNING: Population inversion found on atom Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.23313 8.99855 5.73158 0.00300 14.73313 C 2 -0.00206 0.99988 1.97473 0.02745 3.00206 O 3 -0.26481 0.99994 3.26116 0.00371 4.26481 ======================================================================= * Total * -0.50000 10.99837 10.96747 0.03416 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99837 ( 99.9728% of 6) Valence 10.96747 ( 99.7043% of 11) Natural Minimal Basis 21.96584 ( 99.8447% of 22) Natural Rydberg Basis 0.03416 ( 0.1553% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.72)3d( 4.93)4p( 0.08) C 2 [core]2S( 0.79)2p( 1.18)3S( 0.01)3p( 0.02) O 3 [core]2S( 0.87)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2087 0.0564 2. C 0.2087 0.0000 0.4964 3. O 0.0564 0.4964 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2650 2. C 0.7051 3. O 0.5528 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2619 -0.0096 2. C 0.2619 0.0000 0.6132 3. O -0.0096 0.6132 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2523 2. C 0.8751 3. O 0.6036 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1758 0.0144 2. C 0.1758 0.0000 0.2106 3. O 0.0144 0.2106 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.1902 2. C 0.3864 3. O 0.2250 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 21.64668 0.35332 6 3 0 8 1 2 0.21 2(2) 0.90 21.70126 0.29874 6 4 0 7 1 0 0.06 3(3) 0.90 21.37744 0.62256 6 4 0 7 3 2 0.21 4(4) 0.90 21.70126 0.29874 6 4 0 7 1 0 0.06 5(1) 0.80 21.75503 0.24497 6 3 0 8 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99836 ( 99.973% of 6) Valence Lewis 10.75667 ( 97.788% of 11) ================== ============================ Total Lewis 21.75503 ( 98.887% of 22) ----------------------------------------------------- Valence non-Lewis 0.22827 ( 1.038% of 22) Rydberg non-Lewis 0.01670 ( 0.076% of 22) ================== ============================ Total non-Lewis 0.24497 ( 1.113% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99854) BD ( 1)Cu 1 - C 2 ( 66.71%) 0.8168*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 0.8975 0.0023 0.0000 0.0953 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.2179 -0.0130 0.0000 0.0000 0.1800 0.0109 0.0000 0.0000 -0.0104 -0.0012 0.3241 -0.0031 ( 33.29%) 0.5770* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 0.0983 -0.0085 0.6467 0.0834 0.0000 0.0000 -0.7442 -0.1060 2. (0.99996) BD ( 1) C 2 - O 3 ( 26.38%) 0.5136* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0286 0.0000 0.0000 ( 73.62%) 0.8580* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0000 3. (0.99878) BD ( 2) C 2 - O 3 ( 29.88%) 0.5466* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.6056 -0.0589 0.0000 0.0000 0.5942 -0.0795 ( 70.12%) 0.8374* O 3 s( 40.19%)p 1.49( 59.81%) 0.0000 0.6329 0.0378 -0.4290 0.0155 0.0000 0.0000 -0.6430 0.0173 4. (0.99941) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99991) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99929) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0004 0.0000 0.0000 0.0000 0.9995 -0.0003 0.0000 0.0000 0.0303 0.0004 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0026 -0.0003 0.0000 -0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 -0.0407 -0.0005 0.0000 0.0000 -0.9990 0.0003 -0.0157 -0.0001 12. (0.99980) LP ( 3)Cu 1 s( 10.94%)p 0.00( 0.02%)d 8.14( 89.04%) 0.0000 0.3304 0.0162 0.0000 0.0114 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0040 0.0000 0.0000 0.0397 -0.0008 0.0000 0.0000 0.0141 -0.0001 -0.9427 -0.0057 13. (0.99779) LP ( 4)Cu 1 s( 2.97%)p 0.15( 0.45%)d32.49( 96.58%) -0.0004 0.1723 0.0055 0.0001 0.0238 0.0045 0.0000 0.0000 0.0000 -0.0002 -0.0625 -0.0005 0.0000 0.0000 -0.9817 -0.0015 0.0000 0.0000 0.0400 -0.0002 0.0203 -0.0019 14. (0.97665) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0027 -0.0078 0.0000 0.0000 0.0000 -0.0303 -0.0001 0.0000 0.0000 0.9995 0.0056 0.0000 0.0000 0.0000 0.0000 15. (0.03808) LP*( 6)Cu 1 s( 9.12%)p 9.91( 90.32%)d 0.06( 0.56%) 0.0000 0.2229 -0.2037 0.0000 -0.1269 0.0135 0.0000 0.0000 0.0000 0.0000 0.9415 -0.0232 0.0000 0.0000 -0.0235 -0.0100 0.0000 0.0000 0.0013 -0.0001 0.0676 0.0193 16. (0.00102) LP*( 7)Cu 1 s( 22.84%)p 3.04( 69.52%)d 0.33( 7.64%) 0.0000 -0.0262 0.4772 0.0000 0.7426 0.0545 0.0000 0.0000 0.0000 0.0000 0.2207 0.3035 0.0000 0.0000 0.0029 -0.0449 0.0000 0.0000 -0.0006 -0.0033 0.0100 -0.2725 17. (0.00030) LP*( 8)Cu 1 s( 35.69%)p 0.60( 21.35%)d 1.20( 42.96%) 0.0000 0.0503 0.5953 0.0000 -0.3208 0.1193 0.0000 0.0000 0.0000 0.0000 0.0629 0.3039 0.0000 0.0000 0.0004 -0.2232 0.0000 0.0000 -0.0001 -0.0398 0.0214 0.6146 18. (0.96505) LP ( 1) C 2 s( 74.00%)p 0.35( 26.00%) -0.0004 0.8597 -0.0290 -0.4346 -0.0230 0.0000 0.0000 -0.2656 -0.0051 19. (0.99287) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7703 -0.0216 0.4297 0.0085 0.0000 0.0000 0.4706 0.0075 20. (0.82724) LP ( 2) O 3 s( 0.56%)p99.99( 99.44%) 0.0001 0.0745 0.0023 -0.7941 -0.0039 0.0000 0.0000 0.6032 0.0034 21. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 92.28%)d 0.08( 7.72%) 22. (0.00004) RY*( 2)Cu 1 s( 0.28%)p99.99( 73.66%)d92.31( 26.06%) 23. (0.00001) RY*( 3)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 24. (0.00000) RY*( 4)Cu 1 s( 17.06%)p 4.84( 82.57%)d 0.02( 0.37%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 4.64%)d20.54( 95.36%) 26. (0.00000) RY*( 6)Cu 1 s( 2.73%)p 1.65( 4.51%)d33.95( 92.76%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 3.08%)d31.52( 96.92%) 28. (0.00000) RY*( 8)Cu 1 s( 0.17%)p12.97( 2.25%)d99.99( 97.57%) 29. (0.00000) RY*( 9)Cu 1 s( 17.64%)p 2.82( 49.67%)d 1.85( 32.69%) 30. (0.00950) RY*( 1) C 2 s( 20.84%)p 3.80( 79.16%) 0.0000 -0.0605 0.4525 -0.1559 0.2841 0.0000 0.0000 0.0012 -0.8286 31. (0.00455) RY*( 2) C 2 s( 15.90%)p 5.29( 84.10%) 0.0000 -0.0650 0.3934 -0.0284 -0.9038 0.0000 0.0000 -0.1270 -0.0851 32. (0.00076) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.9996 0.0000 0.0000 33. (0.00008) RY*( 4) C 2 s( 61.25%)p 0.63( 38.75%) 34. (0.00140) RY*( 1) O 3 s( 0.89%)p99.99( 99.11%) 0.0000 -0.0062 0.0940 -0.0009 0.8638 0.0000 0.0000 0.0076 -0.4948 35. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 1.0000 0.0000 0.0000 36. (0.00014) RY*( 3) O 3 s( 45.13%)p 1.22( 54.87%) 0.0000 -0.0214 0.6714 0.0230 0.3111 0.0000 0.0000 0.0286 0.6713 37. (0.00003) RY*( 4) O 3 s( 53.86%)p 0.86( 46.14%) 38. (0.16441) BD*( 1)Cu 1 - C 2 ( 33.29%) 0.5770*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 -0.8975 -0.0023 0.0000 -0.0953 0.0078 0.0000 0.0000 0.0000 0.0000 0.2179 0.0130 0.0000 0.0000 -0.1800 -0.0109 0.0000 0.0000 0.0104 0.0012 -0.3241 0.0031 ( 66.71%) -0.8168* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 -0.0983 0.0085 -0.6467 -0.0834 0.0000 0.0000 0.7442 0.1060 39. (0.02252) BD*( 1) C 2 - O 3 ( 73.62%) 0.8580* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0286 0.0000 0.0000 ( 26.38%) -0.5136* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0000 40. (0.00195) BD*( 2) C 2 - O 3 ( 70.12%) 0.8374* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.6056 -0.0589 0.0000 0.0000 0.5942 -0.0795 ( 29.88%) -0.5466* O 3 s( 40.19%)p 1.49( 59.81%) 0.0000 0.6329 0.0378 -0.4290 0.0155 0.0000 0.0000 -0.6430 0.0173 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 139.3 0.0 40.7 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 46.7 0.0 6.9 146.5 180.0 6.4 18. LP ( 1) C 2 -- -- 120.6 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 42.5 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 52.8 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 139.3 0.0 40.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 0.64 0.47 0.022 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.85 0.98 0.036 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 4.57 0.18 0.040 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.30 1.81 0.029 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.25 1.59 0.025 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.30 1.54 0.027 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.75 4.21 0.078 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.58 4.86 0.067 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.01 2.74 0.073 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 1.37 10.43 0.154 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.37 11.32 0.082 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.86 19.42 0.164 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.28 19.37 0.199 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 0.62 0.85 0.029 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 3.31 0.26 0.037 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 16.00 0.69 0.132 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.40 1.12 0.051 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.36 0.93 0.023 18. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.86 1.22 0.042 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.98 0.39 0.027 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.32 0.96 0.022 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.13 1.18 0.063 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.63 1.13 0.069 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.31 0.67 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 2.61 0.78 0.062 20. LP ( 2) O 3 / 31. RY*( 2) C 2 0.93 0.73 0.036 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.44 1.07 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 48.81 0.27 0.146 20. LP ( 2) O 3 / 40. BD*( 2) C 2 - O 3 0.39 0.92 0.026 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.45 0.29 0.089 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 0.84 0.72 0.076 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 0.67 0.78 0.071 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.56 0.53 0.054 38. BD*( 1)Cu 1 - C 2 / 29. RY*( 9)Cu 1 1.00 0.83 0.089 38. BD*( 1)Cu 1 - C 2 / 33. RY*( 4) C 2 0.30 1.29 0.061 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.31 0.80 0.049 38. BD*( 1)Cu 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.30 0.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99854 -0.27502 38(g),34(v),15(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.46248 3. BD ( 2) C 2 - O 3 0.99878 -1.17978 31(g),16(v),30(g) 4. CR ( 1)Cu 1 0.99941 -4.30814 38(g),40(v) 5. CR ( 2)Cu 1 0.99993 -2.82724 6. CR ( 3)Cu 1 0.99991 -2.82858 7. CR ( 4)Cu 1 0.99929 -2.83086 38(g) 8. CR ( 1) C 2 0.99988 -10.23385 15(v),36(v) 9. CR ( 1) O 3 0.99994 -19.01049 31(v),30(v) 10. LP ( 1)Cu 1 1.00000 -0.30118 11. LP ( 2)Cu 1 1.00000 -0.30124 12. LP ( 3)Cu 1 0.99980 -0.29770 13. LP ( 4)Cu 1 0.99779 -0.30096 40(v) 14. LP ( 5)Cu 1 0.97665 -0.30230 39(v) 15. LP*( 6)Cu 1 0.03808 0.19554 16. LP*( 7)Cu 1 0.00102 0.62531 17. LP*( 8)Cu 1 0.00030 0.68511 18. LP ( 1) C 2 0.96505 -0.49016 15(v),16(v),38(g),29(v) 22(v) 19. LP ( 1) O 3 0.99287 -0.76942 31(v),30(v),38(v),15(r) 20. LP ( 2) O 3 0.82724 -0.36783 38(v),30(v),31(v),34(g) 40(g) 21. RY*( 1)Cu 1 0.00004 0.07058 22. RY*( 2)Cu 1 0.00004 0.43501 23. RY*( 3)Cu 1 0.00001 0.07076 24. RY*( 4)Cu 1 0.00000 0.09472 25. RY*( 5)Cu 1 0.00000 0.74255 26. RY*( 6)Cu 1 0.00000 0.91598 27. RY*( 7)Cu 1 0.00000 0.83186 28. RY*( 8)Cu 1 0.00000 0.76446 29. RY*( 9)Cu 1 0.00000 0.73177 30. RY*( 1) C 2 0.00950 0.41282 31. RY*( 2) C 2 0.00455 0.36449 32. RY*( 3) C 2 0.00076 0.30484 33. RY*( 4) C 2 0.00008 1.19250 34. RY*( 1) O 3 0.00140 0.70437 35. RY*( 2) O 3 0.00015 0.68457 36. RY*( 3) O 3 0.00014 1.08862 37. RY*( 4) O 3 0.00003 1.15011 38. BD*( 1)Cu 1 - C 2 0.16441 -0.09528 15(g),29(g),16(g),17(g) 22(g),34(v),33(g),40(g) 39. BD*( 1) C 2 - O 3 0.02252 -0.04206 40. BD*( 2) C 2 - O 3 0.00195 0.55315 ------------------------------- Total Lewis 21.75503 ( 98.8865%) Valence non-Lewis 0.22827 ( 1.0376%) Rydberg non-Lewis 0.01670 ( 0.0759%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 14 11 10 13 12 1 38 39 21 Sorting of NBOs: 23 24 15 32 31 30 22 40 16 35 Sorting of NBOs: 17 34 29 25 28 27 26 36 37 33 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 13 12 1 38 39 15 Reordering of NBOs for storage: 40 16 17 21 23 24 32 31 30 22 Reordering of NBOs for storage: 35 34 29 25 28 27 26 36 37 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99896 -4.30728 2 Cu 1 S Val( 4S) 0.13360 -0.09867 3 Cu 1 S Ryd( 5S) 0.00154 0.94535 4 Cu 1 px Cor( 3p) 0.99991 -2.82625 5 Cu 1 px Val( 4p) 0.00085 0.03043 6 Cu 1 px Ryd( 5p) 0.00009 0.07949 7 Cu 1 py Cor( 3p) 0.99991 -2.82793 8 Cu 1 py Val( 4p) 0.00014 0.02448 9 Cu 1 py Ryd( 5p) 0.00011 0.07621 10 Cu 1 pz Cor( 3p) 0.99937 -2.83143 11 Cu 1 pz Val( 4p) 0.01491 0.11618 12 Cu 1 pz Ryd( 5p) 0.00028 0.44204 13 Cu 1 dxy Val( 3d) 0.99992 -0.29864 14 Cu 1 dxy Ryd( 4d) 0.00003 0.79225 15 Cu 1 dxz Val( 3d) 0.98372 -0.30040 16 Cu 1 dxz Ryd( 4d) 0.00003 0.91677 17 Cu 1 dyz Val( 3d) 0.97711 -0.30048 18 Cu 1 dyz Ryd( 4d) 0.00000 0.86839 19 Cu 1 dx2y2 Val( 3d) 0.99990 -0.29863 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 0.79324 21 Cu 1 dz2 Val( 3d) 0.96625 -0.30158 22 Cu 1 dz2 Ryd( 4d) 0.00023 1.19876 23 C 2 S Cor( 1S) 0.99981 -10.22940 24 C 2 S Val( 2S) 0.73188 -0.44869 25 C 2 S Ryd( 3S) 0.01137 0.90473 26 C 2 px Val( 2p) 0.30796 -0.08455 27 C 2 px Ryd( 3p) 0.00273 0.32716 28 C 2 py Val( 2p) 0.27396 -0.14971 29 C 2 py Ryd( 3p) 0.00065 0.31141 30 C 2 pz Val( 2p) 0.40895 -0.09004 31 C 2 pz Ryd( 3p) 0.00492 0.80046 32 O 3 S Cor( 1S) 0.99994 -19.00687 33 O 3 S Val( 2S) 0.87289 -1.00784 34 O 3 S Ryd( 3S) 0.00152 1.62305 35 O 3 px Val( 2p) 0.76154 -0.36675 36 O 3 px Ryd( 3p) 0.00076 0.65435 37 O 3 py Val( 2p) 0.74802 -0.34764 38 O 3 py Ryd( 3p) 0.00013 0.68563 39 O 3 pz Val( 2p) 0.79568 -0.38852 40 O 3 pz Ryd( 3p) 0.00038 0.68351 [ 5 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.42308 8.99815 5.07641 0.00236 14.07692 C 2 0.25778 0.99981 1.72275 0.01967 2.74222 O 3 -0.18086 0.99994 3.17813 0.00279 4.18086 ======================================================================= * Total * 0.50000 10.99790 9.97729 0.02481 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99790 ( 99.9650% of 6) Valence 9.97729 ( 99.7729% of 10) Natural Minimal Basis 20.97519 ( 99.8818% of 21) Natural Rydberg Basis 0.02481 ( 0.1182% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.13)3d( 4.93)4p( 0.02) C 2 [core]2S( 0.73)2p( 0.99)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.31) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1372 0.0162 2. C 0.1372 0.0000 0.5832 3. O 0.0162 0.5832 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1534 2. C 0.7204 3. O 0.5994 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2450 -0.0043 2. C 0.2450 0.0000 0.6763 3. O -0.0043 0.6763 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2407 2. C 0.9213 3. O 0.6720 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1784 0.0785 2. C 0.1784 0.0000 0.2180 3. O 0.0785 0.2180 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2569 2. C 0.3964 3. O 0.2965 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.93351 0.06649 6 4 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99789 ( 99.965% of 6) Valence Lewis 9.93563 ( 99.356% of 10) ================== ============================ Total Lewis 20.93351 ( 99.683% of 21) ----------------------------------------------------- Valence non-Lewis 0.05844 ( 0.278% of 21) Rydberg non-Lewis 0.00805 ( 0.038% of 21) ================== ============================ Total non-Lewis 0.06649 ( 0.317% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99032) BD ( 1)Cu 1 - C 2 ( 12.01%) 0.3466*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 -0.0200 0.0030 0.0000 0.0000 0.0000 0.0000 0.3201 -0.0315 0.0000 0.0000 -0.0402 -0.0016 0.0000 0.0000 0.0018 -0.0026 0.1689 0.0209 ( 87.99%) 0.9380* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.2366 -0.0023 0.0000 0.0000 -0.5627 -0.0203 2. (0.99996) BD ( 1) C 2 - O 3 ( 25.76%) 0.5076* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0266 0.0000 0.0000 ( 74.24%) 0.8616* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0015 0.0000 0.0000 3. (0.99968) BD ( 2) C 2 - O 3 ( 26.25%) 0.5124* C 2 s( 1.14%)p87.05( 98.86%) -0.0001 -0.0953 -0.0478 -0.9555 0.0357 0.0000 0.0000 0.2714 0.0272 ( 73.75%) 0.8588* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.5281 -0.0100 0.0000 0.0000 0.8093 -0.0057 4. (0.99858) BD ( 3) C 2 - O 3 ( 30.48%) 0.5521* C 2 s( 38.22%)p 1.62( 61.78%) -0.0001 -0.5984 -0.1552 -0.1465 0.0511 0.0000 0.0000 -0.7670 0.0738 ( 69.52%) 0.8338* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 -0.5818 -0.0330 0.7526 -0.0112 0.0000 0.0000 0.3059 -0.0158 5. (0.99895) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0010 0.0000 6. (0.99991) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 7. (0.99991) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99936) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 9. (0.99981) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0005 0.0000 0.0000 0.0000 0.9993 -0.0057 0.0000 0.0000 0.0357 0.0009 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0020 -0.0003 0.0000 0.0032 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0000 -0.0473 -0.0009 0.0000 0.0000 -0.9988 0.0056 -0.0123 -0.0001 13. (0.99913) LP ( 3)Cu 1 s( 2.62%)p 0.05( 0.12%)d37.15( 97.26%) 0.0003 0.1616 0.0074 -0.0001 -0.0059 -0.0029 0.0000 0.0000 0.0000 0.0001 0.0333 0.0071 0.0000 0.0000 0.5656 -0.0024 0.0000 0.0000 -0.0165 0.0004 -0.8077 0.0007 14. (0.97888) LP ( 4)Cu 1 s( 0.37%)p 0.20( 0.07%)d99.99( 99.56%) 0.0015 0.0598 0.0086 0.0006 -0.0103 0.0074 0.0000 0.0000 0.0000 0.0010 0.0235 0.0035 0.0000 0.0000 -0.8222 0.0002 0.0000 0.0000 0.0459 -0.0007 -0.5635 -0.0002 15. (0.97729) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0109 -0.0093 0.0000 0.0000 0.0000 -0.0356 0.0008 0.0000 0.0000 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00119) LP*( 6)Cu 1 s( 17.90%)p 4.23( 75.76%)d 0.35( 6.35%) 0.0000 -0.0704 0.4171 0.0000 0.7063 0.0566 0.0000 0.0000 0.0000 0.0000 0.4226 0.2773 0.0000 0.0000 0.0010 -0.0389 0.0000 0.0000 0.0022 0.0019 0.0048 -0.2488 17. (0.00055) LP*( 7)Cu 1 s( 11.74%)p 5.39( 63.24%)d 2.13( 25.02%) 0.0000 -0.1995 0.2786 0.0000 -0.4668 0.0354 0.0000 0.0000 0.0000 0.0000 0.6213 0.1647 0.0000 0.0000 0.0114 -0.1651 0.0000 0.0000 -0.0022 -0.0320 0.0019 0.4710 18. (0.00010) LP*( 8)Cu 1 s( 31.19%)p 1.96( 61.04%)d 0.25( 7.77%) 19. (0.99180) LP ( 1) O 3 s( 59.56%)p 0.68( 40.44%) -0.0003 0.7714 -0.0219 0.3924 0.0087 0.0000 0.0000 0.5003 0.0091 20. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 95.33%)d 0.05( 4.67%) 21. (0.00002) RY*( 2)Cu 1 s( 4.32%)p19.46( 84.08%)d 2.68( 11.60%) 22. (0.00000) RY*( 3)Cu 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 23. (0.00000) RY*( 4)Cu 1 s( 10.98%)p 5.96( 65.48%)d 2.14( 23.53%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 3.46%)d27.88( 96.54%) 25. (0.00000) RY*( 6)Cu 1 s( 0.34%)p19.50( 6.59%)d99.99( 93.07%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 1.20%)d82.22( 98.80%) 27. (0.00000) RY*( 8)Cu 1 s( 0.28%)p14.28( 4.04%)d99.99( 95.67%) 28. (0.00000) RY*( 9)Cu 1 s( 33.72%)p 0.87( 29.18%)d 1.10( 37.10%) 29. (0.00600) RY*( 1) C 2 s( 36.76%)p 1.72( 63.24%) 0.0000 -0.0922 0.5992 -0.0911 -0.4735 0.0000 0.0000 -0.1230 -0.6203 30. (0.00062) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0266 0.9996 0.0000 0.0000 31. (0.00045) RY*( 3) C 2 s( 4.47%)p21.35( 95.53%) 0.0000 -0.0094 0.2113 0.0036 0.8663 0.0000 0.0000 -0.0219 -0.4520 32. (0.00009) RY*( 4) C 2 s( 56.72%)p 0.76( 43.28%) 33. (0.00061) RY*( 1) O 3 s( 12.09%)p 7.27( 87.91%) 0.0000 -0.0103 0.3476 0.0070 0.8803 0.0000 0.0000 0.0162 -0.3223 34. (0.00013) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 1.0000 0.0000 0.0000 35. (0.00007) RY*( 3) O 3 s( 13.41%)p 6.46( 86.59%) 36. (0.00001) RY*( 4) O 3 s( 74.38%)p 0.34( 25.62%) 37. (0.00298) BD*( 1)Cu 1 - C 2 ( 87.99%) 0.9380*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 -0.0200 0.0030 0.0000 0.0000 0.0000 0.0000 0.3201 -0.0315 0.0000 0.0000 -0.0402 -0.0016 0.0000 0.0000 0.0018 -0.0026 0.1689 0.0209 ( 12.01%) -0.3466* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.2366 -0.0023 0.0000 0.0000 -0.5627 -0.0203 38. (0.02205) BD*( 1) C 2 - O 3 ( 74.24%) 0.8616* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0266 0.0000 0.0000 ( 25.76%) -0.5076* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0015 0.0000 0.0000 39. (0.01978) BD*( 2) C 2 - O 3 ( 73.75%) 0.8588* C 2 s( 1.14%)p87.05( 98.86%) -0.0001 -0.0953 -0.0478 -0.9555 0.0357 0.0000 0.0000 0.2714 0.0272 ( 26.25%) -0.5124* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.5281 -0.0100 0.0000 0.0000 0.8093 -0.0057 40. (0.01180) BD*( 3) C 2 - O 3 ( 69.52%) 0.8338* C 2 s( 38.22%)p 1.62( 61.78%) -0.0001 -0.5984 -0.1552 -0.1465 0.0511 0.0000 0.0000 -0.7670 0.0738 ( 30.48%) -0.5521* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 -0.5818 -0.0330 0.7526 -0.0112 0.0000 0.0000 0.3059 -0.0158 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 157.7 180.0 22.3 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 108.0 0.0 68.2 146.2 0.0 73.6 4. BD ( 3) C 2 - O 3 39.8 0.0 7.8 0.0 32.0 111.4 180.0 28.8 19. LP ( 1) O 3 -- -- 38.2 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 0.71 1.33 0.039 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.33 0.57 0.018 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.96 0.98 0.088 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.29 1.60 0.027 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.54 1.46 0.036 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.44 4.37 0.056 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 1.04 4.77 0.089 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.60 2.91 0.053 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.36 11.02 0.080 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.26 10.29 0.066 9. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.37 10.69 0.080 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.17 19.38 0.260 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 2.79 0.36 0.040 15. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 3.35 0.27 0.038 19. LP ( 1) O 3 / 29. RY*( 1) C 2 4.93 1.13 0.094 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.77 0.85 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99032 -0.51466 40(g),33(v),39(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.45902 3. BD ( 2) C 2 - O 3 0.99968 -0.55808 4. BD ( 3) C 2 - O 3 0.99858 -1.09265 29(g),16(v) 5. CR ( 1)Cu 1 0.99895 -4.30724 40(v),39(v) 6. CR ( 2)Cu 1 0.99991 -2.82625 7. CR ( 3)Cu 1 0.99991 -2.82793 8. CR ( 4)Cu 1 0.99936 -2.83142 37(g) 9. CR ( 1) C 2 0.99981 -10.22936 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00768 29(v) 11. LP ( 1)Cu 1 1.00000 -0.29877 12. LP ( 2)Cu 1 1.00000 -0.29882 13. LP ( 3)Cu 1 0.99913 -0.30243 14. LP ( 4)Cu 1 0.97888 -0.30160 39(v) 15. LP ( 5)Cu 1 0.97729 -0.30029 38(v) 16. LP*( 6)Cu 1 0.00119 0.50556 17. LP*( 7)Cu 1 0.00055 0.31894 18. LP*( 8)Cu 1 0.00010 0.58693 19. LP ( 1) O 3 0.99180 -0.76283 29(v),37(v) 20. RY*( 1)Cu 1 0.00004 0.05487 21. RY*( 2)Cu 1 0.00002 0.19810 22. RY*( 3)Cu 1 0.00000 0.08159 23. RY*( 4)Cu 1 0.00000 0.41609 24. RY*( 5)Cu 1 0.00000 0.76502 25. RY*( 6)Cu 1 0.00000 0.89666 26. RY*( 7)Cu 1 0.00000 0.85979 27. RY*( 8)Cu 1 0.00000 0.76420 28. RY*( 9)Cu 1 0.00000 0.72941 29. RY*( 1) C 2 0.00600 0.36751 30. RY*( 2) C 2 0.00062 0.30792 31. RY*( 3) C 2 0.00045 0.34451 32. RY*( 4) C 2 0.00009 1.27458 33. RY*( 1) O 3 0.00061 0.81451 34. RY*( 2) O 3 0.00013 0.68575 35. RY*( 3) O 3 0.00007 0.79229 36. RY*( 4) O 3 0.00001 1.34984 37. BD*( 1)Cu 1 - C 2 0.00298 0.08220 38. BD*( 1) C 2 - O 3 0.02205 -0.03495 39. BD*( 2) C 2 - O 3 0.01978 0.05986 40. BD*( 3) C 2 - O 3 0.01180 0.46043 ------------------------------- Total Lewis 20.93351 ( 99.6834%) Valence non-Lewis 0.05844 ( 0.2783%) Rydberg non-Lewis 0.00805 ( 0.0383%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Sorting of NBOs: 10 9 5 8 7 6 4 19 3 1 Sorting of NBOs: 2 13 14 15 12 11 38 20 39 22 Sorting of NBOs: 37 21 30 17 31 29 23 40 16 18 Sorting of NBOs: 34 28 27 24 35 33 26 25 32 36 Reordering of NBOs for storage: 10 9 5 8 7 6 4 19 3 1 Reordering of NBOs for storage: 2 13 14 15 12 11 38 39 37 17 Reordering of NBOs for storage: 40 16 18 20 22 21 30 31 29 23 Reordering of NBOs for storage: 34 28 27 24 35 33 26 25 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 07:47:32 2008, MaxMem= 1468006400 cpu: 9.0 (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 07:47:33 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 07:47:33 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 07:47:35 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19882016D-01-3.69496296D-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 07:47:35 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 07:47:36 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 07:47:37 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 79.3791679645 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 07:47:37 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 07:47:37 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 07:47:38 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= 0.9915 Leave Link 401 at Mon Jun 2 07:47:38 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= -309.261123520913 DIIS: error= 5.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.261123520913 IErMin= 1 ErrMin= 5.47D-02 ErrMax= 5.47D-02 EMaxC= 1.00D-01 BMatC= 7.30D-01 BMatP= 7.30D-01 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.184 Goal= None Shift= 0.000 Gap= 0.245 Goal= None Shift= 0.000 GapD= 0.184 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.66D-02 MaxDP=1.75D-01 OVMax= 3.39D-01 Cycle 2 Pass 1 IDiag 1: E= -309.298770550952 Delta-E= -0.037647030039 Rises=F Damp=T DIIS: error= 3.96D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.298770550952 IErMin= 2 ErrMin= 3.96D-02 ErrMax= 3.96D-02 EMaxC= 1.00D-01 BMatC= 3.76D-01 BMatP= 7.30D-01 IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.683D+00 0.168D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.12D-02 MaxDP=1.06D-01 DE=-3.76D-02 OVMax= 1.78D-01 Cycle 3 Pass 1 IDiag 1: E= -309.384405536702 Delta-E= -0.085634985750 Rises=F Damp=F DIIS: error= 3.26D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.384405536702 IErMin= 3 ErrMin= 3.26D-02 ErrMax= 3.26D-02 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 3.76D-01 IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01 Coeff-Com: -0.103D+01 0.135D+01 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.691D+00 0.912D+00 0.779D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.13D-03 MaxDP=9.38D-02 DE=-8.56D-02 OVMax= 1.20D-01 Cycle 4 Pass 1 IDiag 1: E= -309.388672529099 Delta-E= -0.004266992396 Rises=F Damp=F DIIS: error= 3.36D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.388672529099 IErMin= 3 ErrMin= 3.26D-02 ErrMax= 3.36D-02 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 6.64D-01 WtEn= 3.36D-01 Coeff-Com: -0.312D+00 0.404D+00 0.542D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.477D+00 0.523D+00 Coeff: -0.207D+00 0.268D+00 0.520D+00 0.419D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.21D-03 MaxDP=5.33D-02 DE=-4.27D-03 OVMax= 6.58D-02 Cycle 5 Pass 1 IDiag 1: E= -309.418345630810 Delta-E= -0.029673101711 Rises=F Damp=F DIIS: error= 8.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.418345630810 IErMin= 5 ErrMin= 8.17D-03 ErrMax= 8.17D-03 EMaxC= 1.00D-01 BMatC= 7.76D-03 BMatP= 1.55D-01 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.17D-02 Coeff-Com: 0.520D-01-0.719D-01 0.279D+00 0.340D+00 0.400D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.478D-01-0.660D-01 0.257D+00 0.312D+00 0.449D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=1.16D-02 DE=-2.97D-02 OVMax= 2.74D-02 Cycle 6 Pass 1 IDiag 1: E= -309.419514207100 Delta-E= -0.001168576291 Rises=F Damp=F DIIS: error= 2.87D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419514207100 IErMin= 6 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 7.76D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.906D-01-0.120D+00 0.289D-01 0.845D-01 0.336D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.216D+00 0.784D+00 Coeff: 0.880D-01-0.116D+00 0.281D-01 0.821D-01 0.333D+00 0.586D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.88D-04 MaxDP=5.42D-03 DE=-1.17D-03 OVMax= 1.18D-02 Cycle 7 Pass 1 IDiag 1: E= -309.419828921200 Delta-E= -0.000314714100 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419828921200 IErMin= 7 ErrMin= 7.12D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: 0.140D-01-0.185D-01-0.414D-01-0.487D-01 0.104D-01 0.194D+00 Coeff-Com: 0.890D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.139D-01-0.184D-01-0.411D-01-0.483D-01 0.103D-01 0.192D+00 Coeff: 0.891D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.84D-03 DE=-3.15D-04 OVMax= 8.79D-03 Cycle 8 Pass 1 IDiag 1: E= -309.419858390607 Delta-E= -0.000029469407 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419858390607 IErMin= 8 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.361D-02 0.491D-02 0.645D-03 0.174D-02-0.544D-01-0.174D+00 Coeff-Com: -0.242D-01 0.125D+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 0.100D+01 Coeff: -0.360D-02 0.490D-02 0.644D-03 0.174D-02-0.543D-01-0.174D+00 Coeff: -0.242D-01 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=1.32D-03 DE=-2.95D-05 OVMax= 1.74D-03 Cycle 9 Pass 1 IDiag 1: E= -309.419862634104 Delta-E= -0.000004243497 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419862634104 IErMin= 9 ErrMin= 7.12D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 4.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.536D-03 0.202D-02 0.375D-02 0.122D-01 0.345D-01 Coeff-Com: -0.666D-01-0.177D+00 0.119D+01 Coeff: 0.404D-03-0.536D-03 0.202D-02 0.375D-02 0.122D-01 0.345D-01 Coeff: -0.666D-01-0.177D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=4.03D-04 DE=-4.24D-06 OVMax= 4.71D-04 Cycle 10 Pass 1 IDiag 1: E= -309.419862875396 Delta-E= -0.000000241293 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419862875396 IErMin=10 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.337D-03-0.344D-03-0.124D-02 0.632D-02 0.146D-01 Coeff-Com: 0.125D-01-0.153D+00-0.179D+00 0.130D+01 Coeff: 0.244D-03-0.337D-03-0.344D-03-0.124D-02 0.632D-02 0.146D-01 Coeff: 0.125D-01-0.153D+00-0.179D+00 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=1.79D-04 DE=-2.41D-07 OVMax= 2.26D-04 Cycle 11 Pass 1 IDiag 1: E= -309.419862920083 Delta-E= -0.000000044687 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862920083 IErMin=11 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.334D-04-0.101D-03-0.453D-04-0.201D-02-0.348D-02 Coeff-Com: 0.355D-03 0.387D-01-0.759D-01-0.178D+00 0.122D+01 Coeff: 0.269D-04-0.334D-04-0.101D-03-0.453D-04-0.201D-02-0.348D-02 Coeff: 0.355D-03 0.387D-01-0.759D-01-0.178D+00 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.50D-05 DE=-4.47D-08 OVMax= 4.40D-05 Cycle 12 Pass 1 IDiag 1: E= -309.419862922573 Delta-E= -0.000000002490 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862922573 IErMin=12 ErrMin= 6.23D-07 ErrMax= 6.23D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-05 0.873D-05-0.365D-05 0.392D-04-0.207D-03-0.504D-03 Coeff-Com: -0.552D-03 0.588D-02 0.226D-02-0.404D-01 0.118D-01 0.102D+01 Coeff: -0.632D-05 0.873D-05-0.365D-05 0.392D-04-0.207D-03-0.504D-03 Coeff: -0.552D-03 0.588D-02 0.226D-02-0.404D-01 0.118D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.82D-06 DE=-2.49D-09 OVMax= 5.02D-06 Cycle 13 Pass 1 IDiag 1: E= -309.419862922603 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862922603 IErMin=13 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-05 0.221D-05 0.307D-05-0.106D-05 0.110D-03 0.157D-03 Coeff-Com: 0.176D-05-0.183D-02 0.264D-02 0.110D-01-0.540D-01-0.347D-01 Coeff-Com: 0.108D+01 Coeff: -0.170D-05 0.221D-05 0.307D-05-0.106D-05 0.110D-03 0.157D-03 Coeff: 0.176D-05-0.183D-02 0.264D-02 0.110D-01-0.540D-01-0.347D-01 Coeff: 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=8.41D-07 DE=-3.01D-11 OVMax= 1.96D-06 Cycle 14 Pass 1 IDiag 1: E= -309.419862922605 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862922605 IErMin=14 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.150D-05-0.722D-06-0.251D-05-0.630D-05 0.473D-05 Coeff-Com: 0.272D-04 0.201D-04-0.876D-03 0.111D-02 0.784D-02-0.627D-01 Coeff-Com: -0.135D+00 0.119D+01 Coeff: 0.113D-05-0.150D-05-0.722D-06-0.251D-05-0.630D-05 0.473D-05 Coeff: 0.272D-04 0.201D-04-0.876D-03 0.111D-02 0.784D-02-0.627D-01 Coeff: -0.135D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.78D-07 DE=-1.99D-12 OVMax= 6.35D-07 Cycle 15 Pass 1 IDiag 1: E= -309.419862922605 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.24D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862922605 IErMin=15 ErrMin= 8.24D-09 ErrMax= 8.24D-09 EMaxC= 1.00D-01 BMatC= 8.43D-15 BMatP= 2.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-06-0.252D-06-0.233D-06 0.174D-06-0.516D-05-0.646D-05 Coeff-Com: -0.554D-05 0.813D-04-0.732D-04-0.663D-03 0.211D-02 0.123D-01 Coeff-Com: -0.552D-01-0.162D+00 0.120D+01 Coeff: 0.188D-06-0.252D-06-0.233D-06 0.174D-06-0.516D-05-0.646D-05 Coeff: -0.554D-05 0.813D-04-0.732D-04-0.663D-03 0.211D-02 0.123D-01 Coeff: -0.552D-01-0.162D+00 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=6.62D-08 DE=-5.68D-14 OVMax= 1.26D-07 SCF Done: E(UB+HF-LYP) = -309.419862923 A.U. after 15 cycles Convg = 0.4507D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402441065460D+02 PE=-9.048356599091D+02 EE= 2.757925224760D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 07:47:40 2008, MaxMem= 1468006400 cpu: 6.1 (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 07:47:41 2008, MaxMem= 1468006400 cpu: 2.0 (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 07:47:41 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 07:47:43 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19923183D-01-4.80572922D-13-3.08460389D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000011817 0.000000000 0.000021721 2 6 -0.000027859 0.000000000 -0.000038427 3 8 0.000016042 0.000000000 0.000016706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038427 RMS 0.000019438 Leave Link 716 at Mon Jun 2 07:47:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025001 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 1.10998 A1 -0.03700 0.05531 0.22669 Eigenvalues --- 0.08838 0.23552 1.11693 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.91301. Iteration 1 RMS(Cart)= 0.00018206 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=-5.038611D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:47:43 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 0.000073 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): 224.4563052 3.8886504 3.8224277 Leave Link 202 at Mon Jun 2 07:47:44 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 79.3829533119 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 07:47:44 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 07:47:45 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 07:47:45 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 07:47:45 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= -309.419862919616 DIIS: error= 6.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862919616 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= -309.419862925552 Delta-E= -0.000000005936 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862925552 IErMin= 1 ErrMin= 6.97D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 9.40D-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= 2.92D-05 Cycle 3 Pass 1 IDiag 1: E= -309.419862925499 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862925552 IErMin= 1 ErrMin= 6.97D-06 ErrMax= 7.99D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 9.40D-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= -0.000000002249 Rises=F Damp=F DIIS: error= 8.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862927748 IErMin= 4 ErrMin= 8.70D-07 ErrMax= 8.70D-07 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 9.40D-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=3.70D-07 MaxDP=5.42D-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 0.412D-01 0.507D-01 0.277D+00 0.641D+00 Coeff: -0.927D-02 0.412D-01 0.507D-01 0.277D+00 0.641D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.01D-08 MaxDP=7.25D-07 DE=-5.72D-11 OVMax= 1.49D-06 Cycle 6 Pass 1 IDiag 1: E= -309.419862927812 Delta-E= -0.000000000006 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: 0.128D-02-0.317D-01-0.215D-01 0.154D+00 0.481D+00 0.417D+00 Coeff: 0.128D-02-0.317D-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=6.71D-07 DE=-6.42D-12 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -309.419862927814 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419862927814 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-01-0.424D-02-0.216D+00 0.273D+00 Coeff-Com: 0.982D+00 Coeff: 0.215D-02-0.178D-01-0.186D-01-0.424D-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=3.35D-07 DE=-2.56D-12 OVMax= 7.39D-07 Cycle 8 Pass 1 IDiag 1: E= -309.419862927815 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419862927815 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-02-0.378D-02-0.439D-02-0.847D-01 Coeff-Com: -0.557D-01 0.114D+01 Coeff: -0.258D-03 0.353D-02 0.265D-02-0.378D-02-0.439D-02-0.847D-01 Coeff: -0.557D-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=-1.02D-12 OVMax= 3.02D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 8 cycles Convg = 0.9078D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439610034D+02 PE=-9.048429023817D+02 EE= 2.757961251386D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 07:47:47 2008, MaxMem= 1468006400 cpu: 4.4 (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 07:47:48 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 07:47:48 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 07:47:50 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19945456D-01-4.73499136D-13-3.08764709D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008927 0.000000000 -0.000001701 2 6 -0.000001434 0.000000000 0.000005587 3 8 -0.000007494 0.000000000 -0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008927 RMS 0.000004560 Leave Link 716 at Mon Jun 2 07:47:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005875 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 0.06797 0.21339 Eigenvalues --- 0.08529 0.23038 1.16298 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03597. Iteration 1 RMS(Cart)= 0.00002166 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=-8.941904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:47:51 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 0.000080 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): 224.4400969 3.8886954 3.8224665 Leave Link 202 at Mon Jun 2 07:47:51 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 79.3832066481 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 07:47:51 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 07:47:52 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 07:47:52 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 07:47:53 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= -309.419862927680 DIIS: error= 1.59D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862927680 IErMin= 1 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 4.60D-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=5.99D-07 MaxDP=8.76D-06 OVMax= 6.49D-06 Cycle 2 Pass 1 IDiag 1: E= -309.419862927950 Delta-E= -0.000000000271 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= 1.85D-11 BMatP= 4.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.105D+01 Coeff: -0.470D-01 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.11D-06 DE=-2.71D-10 OVMax= 5.37D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862927935 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862927950 IErMin= 2 ErrMin= 3.24D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 8.74D-11 BMatP= 1.85D-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=1.26D-07 MaxDP=1.41D-06 DE= 1.53D-11 OVMax= 3.71D-06 Cycle 4 Pass 1 IDiag 1: E= -309.419862927958 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862927958 IErMin= 4 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 1.85D-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=3.29D-08 MaxDP=5.13D-07 DE=-2.26D-11 OVMax= 1.04D-06 Cycle 5 Pass 1 IDiag 1: E= -309.419862927958 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862927958 IErMin= 5 ErrMin= 5.98D-08 ErrMax= 5.98D-08 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-02 0.604D-01 0.632D-01 0.308D+00 0.575D+00 Coeff: -0.668D-02 0.604D-01 0.632D-01 0.308D+00 0.575D+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=-3.41D-13 OVMax= 1.80D-07 Cycle 6 Pass 1 IDiag 1: E= -309.419862927959 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419862927959 IErMin= 6 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 6.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.266D-01 0.170D-01 0.161D+00 0.452D+00 0.395D+00 Coeff: 0.157D-02-0.266D-01 0.170D-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=5.67D-09 MaxDP=7.81D-08 DE=-4.55D-13 OVMax= 1.34D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 6 cycles Convg = 0.5668D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439702883D+02 PE=-9.048434186197D+02 EE= 2.757963787553D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 07:47:54 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 07:47:55 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 07:47:55 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 07:47:57 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19937662D-01-4.42352389D-13-3.08776485D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008417 0.000000000 -0.000002668 2 6 -0.000002848 0.000000000 0.000002905 3 8 -0.000005568 0.000000000 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008417 RMS 0.000003735 Leave Link 716 at Mon Jun 2 07:47:57 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 0.12592 R2 0.11416 1.17297 A1 -0.00660 -0.01564 0.07175 Eigenvalues --- 0.07095 0.11418 1.18551 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003830 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=-1.207165D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:47:57 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): 224.4070451 3.8887439 3.8225039 Leave Link 202 at Mon Jun 2 07:47:58 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 79.3833455467 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 07:47:58 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 07:47:59 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 07:47:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 07:47:59 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= -309.419862926993 DIIS: error= 3.09D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862926993 IErMin= 1 ErrMin= 3.09D-06 ErrMax= 3.09D-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= -0.000000001089 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862928082 IErMin= 2 ErrMin= 6.76D-07 ErrMax= 6.76D-07 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-01 0.108D+01 Coeff: -0.785D-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= 3.79D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862928085 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419862928085 IErMin= 3 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 6.96D-11 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.690D+00 0.369D+00 Coeff: -0.588D-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=-3.13D-12 OVMax= 4.07D-06 Cycle 4 Pass 1 IDiag 1: E= -309.419862928100 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862928100 IErMin= 4 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.218D+00 0.288D+00 0.514D+00 Coeff: -0.197D-01 0.218D+00 0.288D+00 0.514D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=4.65D-07 DE=-1.50D-11 OVMax= 6.39D-07 Cycle 5 Pass 1 IDiag 1: E= -309.419862928103 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419862928103 IErMin= 5 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.123D-01 0.135D+00 0.355D+00 0.522D+00 Coeff: 0.125D-03-0.123D-01 0.135D+00 0.355D+00 0.522D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.13D-07 DE=-2.39D-12 OVMax= 2.94D-07 Cycle 6 Pass 1 IDiag 1: E= -309.419862928103 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419862928103 IErMin= 6 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.234D-01 0.589D-01 0.173D+00 0.283D+00 0.507D+00 Coeff: 0.134D-02-0.234D-01 0.589D-01 0.173D+00 0.283D+00 0.507D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=1.13D-07 DE=-4.55D-13 OVMax= 1.85D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 6 cycles Convg = 0.7989D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439923432D+02 PE=-9.048437437744D+02 EE= 2.757965429563D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 07:48:01 2008, MaxMem= 1468006400 cpu: 3.4 (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 07:48:02 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 07:48:02 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 07:48:03 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19921172D-01-4.42201354D-13-3.08801638D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007549 0.000000000 -0.000002635 2 6 -0.000003929 0.000000000 -0.000001754 3 8 -0.000003619 0.000000000 0.000004389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007549 RMS 0.000003572 Leave Link 716 at Mon Jun 2 07:48:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002967 RMS 0.000001956 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= 5.62D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10477 R2 0.13338 1.36772 A1 0.01447 0.03046 0.06080 Eigenvalues --- 0.05638 0.09449 1.38242 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.22852. Iteration 1 RMS(Cart)= 0.00001089 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=-1.805562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:48:04 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 0.000094 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): 224.3972302 3.8887381 3.8224954 Leave Link 202 at Mon Jun 2 07:48:04 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 79.3832073225 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 07:48:05 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 07:48:05 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 07:48:06 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 07:48:06 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= -309.419862928031 DIIS: error= 9.58D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862928031 IErMin= 1 ErrMin= 9.58D-07 ErrMax= 9.58D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.58D-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=3.53D-07 MaxDP=4.70D-06 OVMax= 3.66D-06 Cycle 2 Pass 1 IDiag 1: E= -309.419862928124 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419862928124 IErMin= 2 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.103D+01 Coeff: -0.292D-01 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=1.32D-06 DE=-9.30D-11 OVMax= 2.18D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862928120 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862928124 IErMin= 2 ErrMin= 2.02D-07 ErrMax= 4.79D-07 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 7.57D-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=5.88D-08 MaxDP=7.15D-07 DE= 4.77D-12 OVMax= 1.07D-06 Cycle 4 Pass 1 IDiag 1: E= -309.419862928127 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419862928127 IErMin= 4 ErrMin= 8.21D-08 ErrMax= 8.21D-08 EMaxC= 1.00D-01 BMatC= 5.65D-13 BMatP= 7.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.187D+00 0.144D+00 0.689D+00 Coeff: -0.195D-01 0.187D+00 0.144D+00 0.689D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.27D-07 DE=-7.28D-12 OVMax= 1.90D-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= 4 EnMin= -309.419862928127 IErMin= 5 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 5.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.223D-01 0.657D-01 0.496D+00 0.420D+00 Coeff: -0.391D-02 0.223D-01 0.657D-01 0.496D+00 0.420D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=9.31D-08 DE= 2.27D-13 OVMax= 1.11D-07 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 5 cycles Convg = 0.6417D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439967113D+02 PE=-9.048434936475D+02 EE= 2.757964266856D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 07:48:07 2008, MaxMem= 1468006400 cpu: 3.2 (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 07:48:08 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 07:48:08 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 07:48:10 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19915984D-01-4.46253048D-13-3.08811759D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007378 0.000000000 -0.000001706 2 6 -0.000003024 0.000000000 -0.000002260 3 8 -0.000004355 0.000000000 0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007378 RMS 0.000003436 Leave Link 716 at Mon Jun 2 07:48:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002172 RMS 0.000001294 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= 1.30D+00 RLast= 2.12D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.07987 R2 0.05176 1.22806 A1 0.02037 0.08440 0.06874 Eigenvalues --- 0.05189 0.08817 1.23661 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000421 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=-4.027043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:48:11 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): 224.3936826 3.8887316 3.8224881 Leave Link 202 at Mon Jun 2 07:48:11 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 79.3831139597 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 07:48:11 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 07:48:12 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 07:48:12 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 07:48:12 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= 2.09D-11 BMatP= 2.09D-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= 1.92D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-01 0.946D+00 Coeff: 0.537D-01 0.946D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=7.46D-07 DE=-1.15D-11 OVMax= 1.39D-06 Cycle 3 Pass 1 IDiag 1: E= -309.419862928130 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419862928131 IErMin= 2 ErrMin= 1.05D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-01 0.710D+00 0.332D+00 Coeff: -0.419D-01 0.710D+00 0.332D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=3.63D-07 DE= 1.48D-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= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.310D+00 0.199D+00 0.520D+00 Coeff: -0.292D-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=6.90D-08 DE=-1.82D-12 OVMax= 8.55D-08 SCF Done: E(UB+HF-LYP) = -309.419862928 A.U. after 4 cycles Convg = 0.5813D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402439966287D+02 PE=-9.048433243289D+02 EE= 2.757963508123D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 07:48:14 2008, MaxMem= 1468006400 cpu: 2.6 (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 07:48:15 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 07:48:15 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 07:48:17 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19915220D-01-4.54078546D-13-3.08819470D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007344 0.000000000 -0.000001202 2 6 -0.000001917 0.000000000 -0.000001570 3 8 -0.000005427 0.000000000 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007344 RMS 0.000003311 Leave Link 716 at Mon Jun 2 07:48:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000569 RMS 0.000000333 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= 1.19D+00 RLast= 8.81D-06 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.07834 R2 0.01409 0.97673 A1 0.01393 0.05424 0.06508 Eigenvalues --- 0.05460 0.08536 0.98020 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=-1.910969D-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 07:48:17 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 0.000095 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): 224.3936826 3.8887316 3.8224881 Leave Link 202 at Mon Jun 2 07:48:17 2008, MaxMem= 1468006400 cpu: 0.2 (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 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25100 -10.33426 -4.32365 -2.83606 -2.82893 1 1 Cu 1S 0.00019 0.00102 1.00181 -0.00267 0.00000 2 2S 0.00026 0.00161 0.00840 -0.00653 0.00000 3 3S -0.00010 0.00090 -0.00275 0.00010 0.00000 4 4PX -0.00001 0.00000 -0.00122 0.19166 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99776 6 4PZ -0.00001 0.00014 -0.00140 0.97861 0.00000 7 5PX -0.00023 0.00010 0.00010 0.00319 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01767 9 5PZ 0.00004 0.00217 -0.00154 0.01074 0.00000 10 6PX -0.00006 0.00001 -0.00002 -0.00129 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00611 12 6PZ -0.00017 -0.00024 0.00062 -0.00368 0.00000 13 7D 0 0.00002 0.00002 0.00158 -0.00014 0.00000 14 7D+1 0.00001 0.00003 0.00064 -0.00085 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00078 16 7D+2 0.00000 0.00000 -0.00024 -0.00010 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00056 18 8D 0 -0.00015 0.00030 -0.00010 -0.00168 0.00000 19 8D+1 -0.00011 -0.00011 0.00003 0.00017 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00047 21 8D+2 0.00002 0.00001 0.00002 0.00001 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00006 23 2 C 1S 0.00009 0.99767 -0.00029 -0.00158 0.00000 24 2S -0.00006 0.01417 -0.00065 0.00054 0.00000 25 3S 0.00236 -0.00584 0.00184 0.00776 0.00000 26 4PX -0.00005 0.00237 0.00006 0.00093 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00064 28 4PZ -0.00011 0.00240 -0.00045 -0.00594 0.00000 29 5PX 0.00101 -0.00061 0.00000 0.00145 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00149 31 5PZ 0.00122 0.00156 -0.00287 -0.00752 0.00000 32 3 O 1S 0.99881 -0.00021 -0.00001 0.00002 0.00000 33 2S 0.00674 0.00043 -0.00022 0.00085 0.00000 34 3S -0.00493 -0.00230 0.00113 -0.00063 0.00000 35 4PX -0.00115 0.00023 0.00004 -0.00011 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 37 4PZ -0.00137 0.00039 -0.00028 -0.00093 0.00000 38 5PX 0.00108 0.00152 -0.00058 -0.00165 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 40 5PZ 0.00126 0.00120 0.00110 0.00529 0.00000 6 7 8 9 10 O O O O O EIGENVALUES -- -2.82728 -1.16370 -0.57547 -0.47973 -0.46393 1 1 Cu 1S 0.00142 -0.00483 -0.01470 -0.01324 0.00000 2 2S 0.00075 0.00509 0.07420 0.08547 0.00000 3 3S -0.00017 -0.00981 -0.03669 0.00108 0.00000 4 4PX 0.97917 -0.00125 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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= 7.938311395973D+01 E-N=-9.048433205152D+02 KE= 2.402439966287D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25100 29.12363 2 O -10.33426 15.96899 3 O -4.32365 2.68750 4 O -2.83606 5.08705 5 O -2.82893 5.09255 6 O -2.82728 5.09239 7 O -1.16370 2.83993 8 O -0.57547 2.49109 9 O -0.47973 2.09587 10 O -0.46393 2.00615 11 O -0.44257 2.21654 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 23 V 0.07963 0.33413 24 V 0.08900 0.47653 25 V 0.10528 0.52286 26 V 0.18122 1.50639 27 V 0.29563 1.52086 28 V 0.31829 1.33696 29 V 0.48250 2.31301 30 V 0.62454 2.26840 31 V 0.65232 3.30219 32 V 0.68556 2.96634 33 V 0.71026 3.08577 34 V 0.77891 4.34480 35 V 0.78039 4.30222 36 V 0.87447 4.09211 37 V 0.88661 4.31381 38 V 1.02135 4.45441 39 V 1.64840 3.95781 40 V 2.53291 1.63924 Orbital energies and kinetic energies (beta): 1 2 1 O -19.24784 29.12617 2 O -10.33008 15.97125 3 O -4.32279 2.68770 4 O -2.83638 5.08823 5 O -2.82827 5.09320 6 O -2.82648 5.09322 7 O -1.15714 2.83045 8 O -0.56671 2.50224 9 O -0.46575 2.14440 10 O -0.46046 2.00988 11 O -0.42554 2.23469 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 23 V 0.08766 0.36770 24 V 0.10022 0.51066 25 V 0.11798 0.52374 26 V 0.18910 1.43545 27 V 0.30611 1.54294 28 V 0.32130 1.33966 29 V 0.49324 2.30772 30 V 0.62865 2.27801 31 V 0.65673 3.32983 32 V 0.68856 2.92748 33 V 0.72039 3.10238 34 V 0.79271 4.29465 35 V 0.79420 4.25426 36 V 0.88608 4.07610 37 V 0.89973 4.28388 38 V 1.03466 4.41625 39 V 1.65308 3.96639 40 V 2.54233 1.63640 Total kinetic energy from orbitals= 2.402439966287D+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 07:48:19 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOT Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99837 2 Cu 1 S Val( 4S) 0.85158 3 Cu 1 S Ryd( 5S) 0.00378 4 Cu 1 px Cor( 3p) 1.99985 5 Cu 1 px Val( 4p) 0.00938 6 Cu 1 px Ryd( 5p) 0.00020 7 Cu 1 py Cor( 3p) 1.99982 8 Cu 1 py Ryd( 5p) 0.00017 9 Cu 1 py Val( 4p) 0.00020 10 Cu 1 pz Cor( 3p) 1.99866 11 Cu 1 pz Val( 4p) 0.09038 12 Cu 1 pz Ryd( 5p) 0.00054 13 Cu 1 dxy Val( 3d) 1.99990 14 Cu 1 dxy Ryd( 4d) 0.00004 15 Cu 1 dxz Val( 3d) 1.97205 16 Cu 1 dxz Ryd( 4d) 0.00013 17 Cu 1 dyz Val( 3d) 1.95367 18 Cu 1 dyz Ryd( 4d) 0.00004 19 Cu 1 dx2y2 Val( 3d) 1.99986 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.93082 22 Cu 1 dz2 Ryd( 4d) 0.00047 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.52543 25 C 2 S Ryd( 3S) 0.02293 26 C 2 px Val( 2p) 0.79455 27 C 2 px Ryd( 3p) 0.00841 28 C 2 py Val( 2p) 0.55432 29 C 2 py Ryd( 3p) 0.00143 30 C 2 pz Val( 2p) 0.82329 31 C 2 pz Ryd( 3p) 0.01432 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.74752 34 O 3 S Ryd( 3S) 0.00307 35 O 3 px Val( 2p) 1.59533 36 O 3 px Ryd( 3p) 0.00208 37 O 3 py Val( 2p) 1.49014 38 O 3 py Ryd( 3p) 0.00029 39 O 3 pz Val( 2p) 1.60633 40 O 3 pz Ryd( 3p) 0.00106 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.19008 17.99669 10.80784 0.00539 28.80992 C 2 0.25561 1.99969 3.69760 0.04710 5.74439 O 3 -0.44569 1.99988 6.43931 0.00650 8.44569 ======================================================================= * Total * 0.00000 21.99627 20.94475 0.05899 43.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99627 ( 99.9689% of 12) Valence 20.94475 ( 99.7369% of 21) Natural Minimal Basis 42.94101 ( 99.8628% of 43) Natural Rydberg Basis 0.05899 ( 0.1372% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.85)3d( 9.86)4p( 0.10) C 2 [core]2S( 1.53)2p( 2.17)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.69) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5406 0.0923 2. C 0.5406 0.0000 2.1319 3. O 0.0923 2.1319 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6329 2. C 2.6725 3. O 2.2242 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5070 -0.0139 2. C 0.5070 0.0000 1.2894 3. O -0.0139 1.2894 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4932 2. C 1.7965 3. O 1.2756 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3541 0.0932 2. C 0.3541 0.0000 0.4285 3. O 0.0932 0.4285 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4473 2. C 0.7826 3. O 0.5217 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99941 -4.30816 2 Cu 1 S Val( 4S) 0.71794 -0.14700 3 Cu 1 S Ryd( 5S) 0.00223 0.93703 4 Cu 1 px Cor( 3p) 0.99993 -2.82728 5 Cu 1 px Val( 4p) 0.00852 0.01390 6 Cu 1 px Ryd( 5p) 0.00011 0.07617 7 Cu 1 py Cor( 3p) 0.99991 -2.82862 8 Cu 1 py Ryd( 4p) 0.00003 0.00919 9 Cu 1 py Val( 5p) 0.00008 0.07308 10 Cu 1 pz Cor( 3p) 0.99929 -2.83090 11 Cu 1 pz Val( 4p) 0.07547 0.09498 12 Cu 1 pz Ryd( 5p) 0.00026 0.43725 13 Cu 1 dxy Val( 3d) 0.99997 -0.30111 14 Cu 1 dxy Ryd( 4d) 0.00000 0.77837 15 Cu 1 dxz Val( 3d) 0.98833 -0.30435 16 Cu 1 dxz Ryd( 4d) 0.00010 0.90278 17 Cu 1 dyz Val( 3d) 0.97656 -0.30247 18 Cu 1 dyz Ryd( 4d) 0.00003 0.85512 19 Cu 1 dx2y2 Val( 3d) 0.99996 -0.30111 20 Cu 1 dx2y2 Ryd( 4d) 0.00000 0.77934 21 Cu 1 dz2 Val( 3d) 0.96459 -0.30305 22 Cu 1 dz2 Ryd( 4d) 0.00024 1.18441 23 C 2 S Cor( 1S) 0.99988 -10.23336 24 C 2 S Val( 2S) 0.79357 -0.46851 25 C 2 S Ryd( 3S) 0.01157 0.89385 26 C 2 px Val( 2p) 0.48656 -0.12400 27 C 2 px Ryd( 3p) 0.00568 0.31861 28 C 2 py Val( 2p) 0.28035 -0.15869 29 C 2 py Ryd( 3p) 0.00078 0.30851 30 C 2 pz Val( 2p) 0.41436 -0.09620 31 C 2 pz Ryd( 3p) 0.00940 0.79838 32 O 3 S Cor( 1S) 0.99994 -19.00969 33 O 3 S Val( 2S) 0.87461 -1.01795 34 O 3 S Ryd( 3S) 0.00155 1.61908 35 O 3 px Val( 2p) 0.83380 -0.39069 36 O 3 px Ryd( 3p) 0.00132 0.64767 37 O 3 py Val( 2p) 0.74212 -0.34954 38 O 3 py Ryd( 3p) 0.00015 0.68465 39 O 3 pz Val( 2p) 0.81066 -0.39510 40 O 3 pz Ryd( 3p) 0.00068 0.68115 [ 5 electrons found in the effective core potential] WARNING: Population inversion found on atom Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.23298 8.99855 5.73143 0.00301 14.73298 C 2 -0.00217 0.99988 1.97484 0.02744 3.00217 O 3 -0.26485 0.99994 3.26120 0.00371 4.26485 ======================================================================= * Total * -0.50000 10.99837 10.96748 0.03415 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99837 ( 99.9728% of 6) Valence 10.96748 ( 99.7044% of 11) Natural Minimal Basis 21.96585 ( 99.8448% of 22) Natural Rydberg Basis 0.03415 ( 0.1552% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.72)3d( 4.93)4p( 0.08) C 2 [core]2S( 0.79)2p( 1.18)3S( 0.01)3p( 0.02) O 3 [core]2S( 0.87)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2088 0.0564 2. C 0.2088 0.0000 0.4964 3. O 0.0564 0.4964 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2651 2. C 0.7051 3. O 0.5527 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2620 -0.0096 2. C 0.2620 0.0000 0.6131 3. O -0.0096 0.6131 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2524 2. C 0.8751 3. O 0.6036 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1757 0.0146 2. C 0.1757 0.0000 0.2106 3. O 0.0146 0.2106 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.1903 2. C 0.3863 3. O 0.2251 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 21.64650 0.35350 6 3 0 8 1 2 0.21 2(2) 0.90 21.70117 0.29883 6 4 0 7 1 0 0.06 3(3) 0.90 21.37731 0.62269 6 4 0 7 3 2 0.21 4(4) 0.90 21.70117 0.29883 6 4 0 7 1 0 0.06 5(1) 0.80 21.75506 0.24494 6 3 0 8 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99836 ( 99.973% of 6) Valence Lewis 10.75670 ( 97.788% of 11) ================== ============================ Total Lewis 21.75506 ( 98.887% of 22) ----------------------------------------------------- Valence non-Lewis 0.22825 ( 1.038% of 22) Rydberg non-Lewis 0.01669 ( 0.076% of 22) ================== ============================ Total non-Lewis 0.24494 ( 1.113% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99854) BD ( 1)Cu 1 - C 2 ( 66.70%) 0.8167*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 0.8975 0.0022 0.0000 0.0953 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.2179 -0.0130 0.0000 0.0000 0.1798 0.0109 0.0000 0.0000 -0.0104 -0.0012 0.3243 -0.0031 ( 33.30%) 0.5771* C 2 s( 0.98%)p99.99( 99.02%) 0.0000 0.0984 -0.0086 0.6465 0.0834 0.0000 0.0000 -0.7443 -0.1060 2. (0.99996) BD ( 1) C 2 - O 3 ( 26.38%) 0.5136* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0286 0.0000 0.0000 ( 73.62%) 0.8580* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0000 3. (0.99878) BD ( 2) C 2 - O 3 ( 29.88%) 0.5466* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.6057 -0.0590 0.0000 0.0000 0.5941 -0.0795 ( 70.12%) 0.8374* O 3 s( 40.19%)p 1.49( 59.81%) 0.0000 0.6328 0.0378 -0.4292 0.0155 0.0000 0.0000 -0.6429 0.0173 4. (0.99941) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99991) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99929) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0004 0.0000 0.0000 0.0000 0.9995 -0.0003 0.0000 0.0000 0.0305 0.0004 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0026 -0.0003 0.0000 -0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 -0.0408 -0.0005 0.0000 0.0000 -0.9990 0.0003 -0.0158 -0.0001 12. (0.99980) LP ( 3)Cu 1 s( 10.95%)p 0.00( 0.02%)d 8.13( 89.04%) 0.0000 0.3305 0.0162 0.0000 0.0114 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0040 0.0000 0.0000 0.0399 -0.0008 0.0000 0.0000 0.0141 -0.0001 -0.9426 -0.0057 13. (0.99779) LP ( 4)Cu 1 s( 2.97%)p 0.15( 0.45%)d32.53( 96.58%) -0.0004 0.1722 0.0055 0.0001 0.0238 0.0045 0.0000 0.0000 0.0000 -0.0002 -0.0625 -0.0005 0.0000 0.0000 -0.9817 -0.0015 0.0000 0.0000 0.0402 -0.0002 0.0201 -0.0019 14. (0.97664) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0026 -0.0078 0.0000 0.0000 0.0000 -0.0305 -0.0001 0.0000 0.0000 0.9995 0.0056 0.0000 0.0000 0.0000 0.0000 15. (0.03809) LP*( 6)Cu 1 s( 9.12%)p 9.90( 90.32%)d 0.06( 0.56%) 0.0000 0.2229 -0.2038 0.0000 -0.1270 0.0135 0.0000 0.0000 0.0000 0.0000 0.9415 -0.0232 0.0000 0.0000 -0.0235 -0.0100 0.0000 0.0000 0.0013 -0.0001 0.0676 0.0193 16. (0.00102) LP*( 7)Cu 1 s( 22.84%)p 3.04( 69.52%)d 0.33( 7.64%) 0.0000 -0.0262 0.4772 0.0000 0.7426 0.0545 0.0000 0.0000 0.0000 0.0000 0.2208 0.3034 0.0000 0.0000 0.0029 -0.0448 0.0000 0.0000 -0.0006 -0.0033 0.0100 -0.2725 17. (0.00030) LP*( 8)Cu 1 s( 35.70%)p 0.60( 21.38%)d 1.20( 42.93%) 0.0000 0.0503 0.5953 0.0000 -0.3211 0.1194 0.0000 0.0000 0.0000 0.0000 0.0629 0.3040 0.0000 0.0000 0.0004 -0.2235 0.0000 0.0000 -0.0001 -0.0398 0.0215 0.6142 18. (0.96504) LP ( 1) C 2 s( 74.00%)p 0.35( 26.00%) -0.0004 0.8597 -0.0290 -0.4347 -0.0230 0.0000 0.0000 -0.2655 -0.0051 19. (0.99287) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7703 -0.0216 0.4298 0.0085 0.0000 0.0000 0.4705 0.0075 20. (0.82729) LP ( 2) O 3 s( 0.56%)p99.99( 99.44%) 0.0001 0.0745 0.0023 -0.7939 -0.0039 0.0000 0.0000 0.6034 0.0034 21. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 92.29%)d 0.08( 7.71%) 22. (0.00004) RY*( 2)Cu 1 s( 0.29%)p99.99( 73.64%)d91.32( 26.07%) 23. (0.00001) RY*( 3)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 24. (0.00000) RY*( 4)Cu 1 s( 17.05%)p 4.84( 82.58%)d 0.02( 0.37%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 4.64%)d20.54( 95.36%) 26. (0.00000) RY*( 6)Cu 1 s( 2.73%)p 1.65( 4.52%)d33.93( 92.75%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 3.07%)d31.61( 96.93%) 28. (0.00000) RY*( 8)Cu 1 s( 0.17%)p12.95( 2.26%)d99.99( 97.56%) 29. (0.00000) RY*( 9)Cu 1 s( 17.64%)p 2.81( 49.63%)d 1.86( 32.73%) 30. (0.00950) RY*( 1) C 2 s( 20.84%)p 3.80( 79.16%) 0.0000 -0.0605 0.4524 -0.1559 0.2838 0.0000 0.0000 0.0012 -0.8287 31. (0.00455) RY*( 2) C 2 s( 15.90%)p 5.29( 84.10%) 0.0000 -0.0650 0.3934 -0.0284 -0.9038 0.0000 0.0000 -0.1270 -0.0849 32. (0.00076) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.9996 0.0000 0.0000 33. (0.00008) RY*( 4) C 2 s( 61.26%)p 0.63( 38.74%) 34. (0.00140) RY*( 1) O 3 s( 0.89%)p99.99( 99.11%) 0.0000 -0.0062 0.0940 -0.0009 0.8637 0.0000 0.0000 0.0076 -0.4951 35. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 1.0000 0.0000 0.0000 36. (0.00014) RY*( 3) O 3 s( 45.10%)p 1.22( 54.90%) 0.0000 -0.0214 0.6713 0.0230 0.3114 0.0000 0.0000 0.0286 0.6713 37. (0.00003) RY*( 4) O 3 s( 53.88%)p 0.86( 46.12%) 38. (0.16436) BD*( 1)Cu 1 - C 2 ( 33.30%) 0.5771*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 -0.8975 -0.0022 0.0000 -0.0953 0.0078 0.0000 0.0000 0.0000 0.0000 0.2179 0.0130 0.0000 0.0000 -0.1798 -0.0109 0.0000 0.0000 0.0104 0.0012 -0.3243 0.0031 ( 66.70%) -0.8167* C 2 s( 0.98%)p99.99( 99.02%) 0.0000 -0.0984 0.0086 -0.6465 -0.0834 0.0000 0.0000 0.7443 0.1060 39. (0.02254) BD*( 1) C 2 - O 3 ( 73.62%) 0.8580* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0286 0.0000 0.0000 ( 26.38%) -0.5136* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0000 40. (0.00195) BD*( 2) C 2 - O 3 ( 70.12%) 0.8374* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.6057 -0.0590 0.0000 0.0000 0.5941 -0.0795 ( 29.88%) -0.5466* O 3 s( 40.19%)p 1.49( 59.81%) 0.0000 0.6328 0.0378 -0.4292 0.0155 0.0000 0.0000 -0.6429 0.0173 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 139.4 0.0 40.6 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 46.7 0.0 6.9 146.5 180.0 6.4 18. LP ( 1) C 2 -- -- 120.6 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 42.5 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 52.7 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 139.4 0.0 40.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 0.64 0.47 0.022 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.85 0.98 0.036 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 4.57 0.18 0.040 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.30 1.80 0.029 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.25 1.59 0.026 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.30 1.54 0.027 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.76 4.21 0.078 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.58 4.86 0.067 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.01 2.74 0.073 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 1.37 10.43 0.154 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.37 11.32 0.082 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.86 19.42 0.164 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.28 19.38 0.199 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 0.62 0.85 0.029 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 3.31 0.26 0.037 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 16.01 0.69 0.132 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.40 1.12 0.051 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.36 0.93 0.023 18. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.86 1.22 0.042 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.98 0.39 0.027 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.32 0.97 0.022 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.13 1.18 0.063 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.63 1.13 0.069 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.31 0.67 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 2.61 0.78 0.062 20. LP ( 2) O 3 / 31. RY*( 2) C 2 0.93 0.73 0.036 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.44 1.07 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 48.78 0.27 0.146 20. LP ( 2) O 3 / 40. BD*( 2) C 2 - O 3 0.39 0.92 0.026 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.46 0.29 0.089 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 0.84 0.72 0.076 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 0.67 0.78 0.071 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.56 0.53 0.054 38. BD*( 1)Cu 1 - C 2 / 29. RY*( 9)Cu 1 1.00 0.83 0.089 38. BD*( 1)Cu 1 - C 2 / 33. RY*( 4) C 2 0.30 1.29 0.061 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.31 0.80 0.049 38. BD*( 1)Cu 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.30 0.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99854 -0.27510 38(g),34(v),15(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.46244 3. BD ( 2) C 2 - O 3 0.99878 -1.17966 31(g),16(v),30(g) 4. CR ( 1)Cu 1 0.99941 -4.30816 38(g),40(v) 5. CR ( 2)Cu 1 0.99993 -2.82728 6. CR ( 3)Cu 1 0.99991 -2.82861 7. CR ( 4)Cu 1 0.99929 -2.83090 38(g) 8. CR ( 1) C 2 0.99988 -10.23383 15(v),36(v) 9. CR ( 1) O 3 0.99994 -19.01049 31(v),30(v) 10. LP ( 1)Cu 1 1.00000 -0.30121 11. LP ( 2)Cu 1 1.00000 -0.30128 12. LP ( 3)Cu 1 0.99980 -0.29773 13. LP ( 4)Cu 1 0.99779 -0.30100 40(v) 14. LP ( 5)Cu 1 0.97664 -0.30233 39(v) 15. LP*( 6)Cu 1 0.03809 0.19563 16. LP*( 7)Cu 1 0.00102 0.62533 17. LP*( 8)Cu 1 0.00030 0.68496 18. LP ( 1) C 2 0.96504 -0.49015 15(v),16(v),38(g),29(v) 22(v) 19. LP ( 1) O 3 0.99287 -0.76942 31(v),30(v),38(v),15(r) 20. LP ( 2) O 3 0.82729 -0.36781 38(v),30(v),31(v),34(g) 40(g) 21. RY*( 1)Cu 1 0.00004 0.07033 22. RY*( 2)Cu 1 0.00004 0.43490 23. RY*( 3)Cu 1 0.00001 0.07096 24. RY*( 4)Cu 1 0.00000 0.09477 25. RY*( 5)Cu 1 0.00000 0.74252 26. RY*( 6)Cu 1 0.00000 0.91600 27. RY*( 7)Cu 1 0.00000 0.83191 28. RY*( 8)Cu 1 0.00000 0.76439 29. RY*( 9)Cu 1 0.00000 0.73232 30. RY*( 1) C 2 0.00950 0.41299 31. RY*( 2) C 2 0.00455 0.36460 32. RY*( 3) C 2 0.00076 0.30486 33. RY*( 4) C 2 0.00008 1.19312 34. RY*( 1) O 3 0.00140 0.70442 35. RY*( 2) O 3 0.00015 0.68458 36. RY*( 3) O 3 0.00014 1.08845 37. RY*( 4) O 3 0.00003 1.15034 38. BD*( 1)Cu 1 - C 2 0.16436 -0.09523 15(g),29(g),16(g),17(g) 22(g),34(v),33(g),40(g) 39. BD*( 1) C 2 - O 3 0.02254 -0.04207 40. BD*( 2) C 2 - O 3 0.00195 0.55306 ------------------------------- Total Lewis 21.75506 ( 98.8866%) Valence non-Lewis 0.22825 ( 1.0375%) Rydberg non-Lewis 0.01669 ( 0.0759%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 14 11 10 13 12 1 38 39 21 Sorting of NBOs: 23 24 15 32 31 30 22 40 16 35 Sorting of NBOs: 17 34 29 25 28 27 26 36 37 33 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 13 12 1 38 39 15 Reordering of NBOs for storage: 40 16 17 21 23 24 32 31 30 22 Reordering of NBOs for storage: 35 34 29 25 28 27 26 36 37 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99896 -4.30730 2 Cu 1 S Val( 4S) 0.13364 -0.09866 3 Cu 1 S Ryd( 5S) 0.00154 0.94534 4 Cu 1 px Cor( 3p) 0.99991 -2.82629 5 Cu 1 px Val( 4p) 0.00085 0.03043 6 Cu 1 px Ryd( 5p) 0.00009 0.07949 7 Cu 1 py Cor( 3p) 0.99991 -2.82797 8 Cu 1 py Val( 4p) 0.00014 0.02448 9 Cu 1 py Ryd( 5p) 0.00011 0.07621 10 Cu 1 pz Cor( 3p) 0.99937 -2.83147 11 Cu 1 pz Val( 4p) 0.01491 0.11620 12 Cu 1 pz Ryd( 5p) 0.00028 0.44225 13 Cu 1 dxy Val( 3d) 0.99992 -0.29867 14 Cu 1 dxy Ryd( 4d) 0.00003 0.79222 15 Cu 1 dxz Val( 3d) 0.98372 -0.30044 16 Cu 1 dxz Ryd( 4d) 0.00003 0.91679 17 Cu 1 dyz Val( 3d) 0.97710 -0.30052 18 Cu 1 dyz Ryd( 4d) 0.00000 0.86837 19 Cu 1 dx2y2 Val( 3d) 0.99990 -0.29867 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 0.79322 21 Cu 1 dz2 Val( 3d) 0.96623 -0.30163 22 Cu 1 dz2 Ryd( 4d) 0.00023 1.19889 23 C 2 S Cor( 1S) 0.99981 -10.22938 24 C 2 S Val( 2S) 0.73186 -0.44869 25 C 2 S Ryd( 3S) 0.01136 0.90515 26 C 2 px Val( 2p) 0.30799 -0.08453 27 C 2 px Ryd( 3p) 0.00273 0.32717 28 C 2 py Val( 2p) 0.27397 -0.14971 29 C 2 py Ryd( 3p) 0.00065 0.31142 30 C 2 pz Val( 2p) 0.40893 -0.09009 31 C 2 pz Ryd( 3p) 0.00492 0.80093 32 O 3 S Cor( 1S) 0.99994 -19.00685 33 O 3 S Val( 2S) 0.87290 -1.00781 34 O 3 S Ryd( 3S) 0.00152 1.62307 35 O 3 px Val( 2p) 0.76153 -0.36672 36 O 3 px Ryd( 3p) 0.00076 0.65436 37 O 3 py Val( 2p) 0.74802 -0.34760 38 O 3 py Ryd( 3p) 0.00013 0.68565 39 O 3 pz Val( 2p) 0.79566 -0.38846 40 O 3 pz Ryd( 3p) 0.00038 0.68359 [ 5 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.42306 8.99815 5.07643 0.00236 14.07694 C 2 0.25778 0.99981 1.72275 0.01966 2.74222 O 3 -0.18084 0.99994 3.17811 0.00279 4.18084 ======================================================================= * Total * 0.50000 10.99790 9.97729 0.02481 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99790 ( 99.9650% of 6) Valence 9.97729 ( 99.7729% of 10) Natural Minimal Basis 20.97519 ( 99.8819% of 21) Natural Rydberg Basis 0.02481 ( 0.1181% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.13)3d( 4.93)4p( 0.02) C 2 [core]2S( 0.73)2p( 0.99)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.31) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1372 0.0162 2. C 0.1372 0.0000 0.5832 3. O 0.0162 0.5832 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1535 2. C 0.7205 3. O 0.5994 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2450 -0.0043 2. C 0.2450 0.0000 0.6763 3. O -0.0043 0.6763 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2407 2. C 0.9214 3. O 0.6720 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1784 0.0786 2. C 0.1784 0.0000 0.2179 3. O 0.0786 0.2179 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2570 2. C 0.3963 3. O 0.2965 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.93348 0.06652 6 4 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99788 ( 99.965% of 6) Valence Lewis 9.93560 ( 99.356% of 10) ================== ============================ Total Lewis 20.93348 ( 99.683% of 21) ----------------------------------------------------- Valence non-Lewis 0.05847 ( 0.278% of 21) Rydberg non-Lewis 0.00804 ( 0.038% of 21) ================== ============================ Total non-Lewis 0.06652 ( 0.317% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99031) BD ( 1)Cu 1 - C 2 ( 12.02%) 0.3466*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 -0.0201 0.0030 0.0000 0.0000 0.0000 0.0000 0.3201 -0.0315 0.0000 0.0000 -0.0403 -0.0016 0.0000 0.0000 0.0018 -0.0026 0.1689 0.0209 ( 87.98%) 0.9380* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7900 -0.0528 -0.2367 -0.0023 0.0000 0.0000 -0.5627 -0.0203 2. (0.99996) BD ( 1) C 2 - O 3 ( 25.76%) 0.5076* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0266 0.0000 0.0000 ( 74.24%) 0.8616* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0015 0.0000 0.0000 3. (0.99968) BD ( 2) C 2 - O 3 ( 26.25%) 0.5124* C 2 s( 1.14%)p86.56( 98.86%) -0.0001 -0.0956 -0.0478 -0.9556 0.0357 0.0000 0.0000 0.2711 0.0273 ( 73.75%) 0.8588* O 3 s( 6.62%)p14.11( 93.38%) 0.0000 -0.2569 -0.0146 -0.5275 -0.0100 0.0000 0.0000 0.8096 -0.0057 4. (0.99858) BD ( 3) C 2 - O 3 ( 30.48%) 0.5521* C 2 s( 38.21%)p 1.62( 61.79%) -0.0001 -0.5984 -0.1551 -0.1460 0.0511 0.0000 0.0000 -0.7671 0.0738 ( 69.52%) 0.8338* O 3 s( 33.94%)p 1.95( 66.06%) 0.0000 -0.5816 -0.0330 0.7530 -0.0112 0.0000 0.0000 0.3053 -0.0158 5. (0.99895) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0010 0.0000 6. (0.99991) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 7. (0.99991) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99936) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 9. (0.99981) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0005 0.0000 0.0000 0.0000 0.9993 -0.0057 0.0000 0.0000 0.0358 0.0009 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0020 -0.0003 0.0000 0.0032 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0000 -0.0475 -0.0009 0.0000 0.0000 -0.9988 0.0056 -0.0123 -0.0001 13. (0.99913) LP ( 3)Cu 1 s( 2.62%)p 0.05( 0.12%)d37.15( 97.26%) 0.0003 0.1616 0.0074 -0.0001 -0.0059 -0.0029 0.0000 0.0000 0.0000 0.0001 0.0333 0.0071 0.0000 0.0000 0.5660 -0.0024 0.0000 0.0000 -0.0166 0.0004 -0.8074 0.0007 14. (0.97887) LP ( 4)Cu 1 s( 0.37%)p 0.20( 0.07%)d99.99( 99.56%) 0.0015 0.0599 0.0086 0.0006 -0.0103 0.0074 0.0000 0.0000 0.0000 0.0010 0.0235 0.0035 0.0000 0.0000 -0.8219 0.0002 0.0000 0.0000 0.0461 -0.0007 -0.5640 -0.0002 15. (0.97728) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0109 -0.0093 0.0000 0.0000 0.0000 -0.0358 0.0008 0.0000 0.0000 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00119) LP*( 6)Cu 1 s( 17.89%)p 4.23( 75.76%)d 0.35( 6.34%) 0.0000 -0.0703 0.4171 0.0000 0.7064 0.0566 0.0000 0.0000 0.0000 0.0000 0.4226 0.2773 0.0000 0.0000 0.0010 -0.0388 0.0000 0.0000 0.0022 0.0019 0.0048 -0.2488 17. (0.00055) LP*( 7)Cu 1 s( 11.75%)p 5.38( 63.26%)d 2.13( 24.99%) 0.0000 -0.1994 0.2788 0.0000 -0.4670 0.0356 0.0000 0.0000 0.0000 0.0000 0.6213 0.1649 0.0000 0.0000 0.0114 -0.1653 0.0000 0.0000 -0.0022 -0.0320 0.0019 0.4705 18. (0.00010) LP*( 8)Cu 1 s( 31.20%)p 1.96( 61.04%)d 0.25( 7.76%) 19. (0.99180) LP ( 1) O 3 s( 59.56%)p 0.68( 40.44%) -0.0003 0.7714 -0.0219 0.3924 0.0087 0.0000 0.0000 0.5002 0.0091 20. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.66%) 21. (0.00002) RY*( 2)Cu 1 s( 4.32%)p19.47( 84.10%)d 2.68( 11.58%) 22. (0.00000) RY*( 3)Cu 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 23. (0.00000) RY*( 4)Cu 1 s( 11.00%)p 5.95( 65.43%)d 2.14( 23.57%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 3.46%)d27.86( 96.54%) 25. (0.00000) RY*( 6)Cu 1 s( 0.34%)p19.48( 6.60%)d99.99( 93.06%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 1.20%)d82.54( 98.80%) 27. (0.00000) RY*( 8)Cu 1 s( 0.28%)p14.31( 4.06%)d99.99( 95.66%) 28. (0.00000) RY*( 9)Cu 1 s( 33.69%)p 0.87( 29.17%)d 1.10( 37.14%) 29. (0.00600) RY*( 1) C 2 s( 36.75%)p 1.72( 63.25%) 0.0000 -0.0922 0.5991 -0.0911 -0.4736 0.0000 0.0000 -0.1230 -0.6203 30. (0.00062) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0266 0.9996 0.0000 0.0000 31. (0.00045) RY*( 3) C 2 s( 4.48%)p21.33( 95.52%) 0.0000 -0.0094 0.2114 0.0036 0.8663 0.0000 0.0000 -0.0219 -0.4520 32. (0.00009) RY*( 4) C 2 s( 56.72%)p 0.76( 43.28%) 33. (0.00061) RY*( 1) O 3 s( 12.07%)p 7.29( 87.93%) 0.0000 -0.0103 0.3473 0.0070 0.8802 0.0000 0.0000 0.0162 -0.3228 34. (0.00013) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 1.0000 0.0000 0.0000 35. (0.00007) RY*( 3) O 3 s( 13.42%)p 6.45( 86.58%) 36. (0.00001) RY*( 4) O 3 s( 74.40%)p 0.34( 25.60%) 37. (0.00298) BD*( 1)Cu 1 - C 2 ( 87.98%) 0.9380*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 -0.0201 0.0030 0.0000 0.0000 0.0000 0.0000 0.3201 -0.0315 0.0000 0.0000 -0.0403 -0.0016 0.0000 0.0000 0.0018 -0.0026 0.1689 0.0209 ( 12.02%) -0.3466* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7900 -0.0528 -0.2367 -0.0023 0.0000 0.0000 -0.5627 -0.0203 38. (0.02206) BD*( 1) C 2 - O 3 ( 74.24%) 0.8616* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0266 0.0000 0.0000 ( 25.76%) -0.5076* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0015 0.0000 0.0000 39. (0.01978) BD*( 2) C 2 - O 3 ( 73.75%) 0.8588* C 2 s( 1.14%)p86.56( 98.86%) -0.0001 -0.0956 -0.0478 -0.9556 0.0357 0.0000 0.0000 0.2711 0.0273 ( 26.25%) -0.5124* O 3 s( 6.62%)p14.11( 93.38%) 0.0000 -0.2569 -0.0146 -0.5275 -0.0100 0.0000 0.0000 0.8096 -0.0057 40. (0.01181) BD*( 3) C 2 - O 3 ( 69.52%) 0.8338* C 2 s( 38.21%)p 1.62( 61.79%) -0.0001 -0.5984 -0.1551 -0.1460 0.0511 0.0000 0.0000 -0.7671 0.0738 ( 30.48%) -0.5521* O 3 s( 33.94%)p 1.95( 66.06%) 0.0000 -0.5816 -0.0330 0.7530 -0.0112 0.0000 0.0000 0.3053 -0.0158 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 157.7 180.0 22.3 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 108.0 0.0 68.2 146.2 0.0 73.6 4. BD ( 3) C 2 - O 3 39.8 0.0 7.8 0.0 32.0 111.3 180.0 28.9 19. LP ( 1) O 3 -- -- 38.2 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 0.71 1.33 0.039 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.33 0.57 0.018 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.96 0.97 0.088 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.29 1.60 0.027 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.54 1.46 0.036 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.44 4.37 0.056 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 1.04 4.77 0.089 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.60 2.91 0.053 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.36 11.02 0.080 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.26 10.29 0.066 9. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.37 10.69 0.080 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.17 19.38 0.260 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 2.79 0.36 0.040 15. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 3.35 0.27 0.038 19. LP ( 1) O 3 / 29. RY*( 1) C 2 4.93 1.13 0.094 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.77 0.85 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99031 -0.51469 40(g),33(v),39(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.45898 3. BD ( 2) C 2 - O 3 0.99968 -0.55836 4. BD ( 3) C 2 - O 3 0.99858 -1.09219 29(g),16(v) 5. CR ( 1)Cu 1 0.99895 -4.30726 40(v),39(v) 6. CR ( 2)Cu 1 0.99991 -2.82629 7. CR ( 3)Cu 1 0.99991 -2.82796 8. CR ( 4)Cu 1 0.99936 -2.83146 37(g) 9. CR ( 1) C 2 0.99981 -10.22935 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00767 29(v) 11. LP ( 1)Cu 1 1.00000 -0.29881 12. LP ( 2)Cu 1 1.00000 -0.29886 13. LP ( 3)Cu 1 0.99913 -0.30248 14. LP ( 4)Cu 1 0.97887 -0.30164 39(v) 15. LP ( 5)Cu 1 0.97728 -0.30033 38(v) 16. LP*( 6)Cu 1 0.00119 0.50553 17. LP*( 7)Cu 1 0.00055 0.31875 18. LP*( 8)Cu 1 0.00010 0.58711 19. LP ( 1) O 3 0.99180 -0.76282 29(v),37(v) 20. RY*( 1)Cu 1 0.00004 0.05468 21. RY*( 2)Cu 1 0.00002 0.19794 22. RY*( 3)Cu 1 0.00000 0.08177 23. RY*( 4)Cu 1 0.00000 0.41656 24. RY*( 5)Cu 1 0.00000 0.76498 25. RY*( 6)Cu 1 0.00000 0.89668 26. RY*( 7)Cu 1 0.00000 0.85980 27. RY*( 8)Cu 1 0.00000 0.76409 28. RY*( 9)Cu 1 0.00000 0.72955 29. RY*( 1) C 2 0.00600 0.36753 30. RY*( 2) C 2 0.00062 0.30794 31. RY*( 3) C 2 0.00045 0.34456 32. RY*( 4) C 2 0.00009 1.27542 33. RY*( 1) O 3 0.00061 0.81437 34. RY*( 2) O 3 0.00013 0.68577 35. RY*( 3) O 3 0.00007 0.79241 36. RY*( 4) O 3 0.00001 1.34997 37. BD*( 1)Cu 1 - C 2 0.00298 0.08230 38. BD*( 1) C 2 - O 3 0.02206 -0.03496 39. BD*( 2) C 2 - O 3 0.01978 0.06012 40. BD*( 3) C 2 - O 3 0.01181 0.46005 ------------------------------- Total Lewis 20.93348 ( 99.6833%) Valence non-Lewis 0.05847 ( 0.2784%) Rydberg non-Lewis 0.00804 ( 0.0383%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Sorting of NBOs: 10 9 5 8 7 6 4 19 3 1 Sorting of NBOs: 2 13 14 15 12 11 38 20 39 22 Sorting of NBOs: 37 21 30 17 31 29 23 40 16 18 Sorting of NBOs: 34 28 27 24 35 33 26 25 32 36 Reordering of NBOs for storage: 10 9 5 8 7 6 4 19 3 1 Reordering of NBOs for storage: 2 13 14 15 12 11 38 39 37 17 Reordering of NBOs for storage: 40 16 18 20 22 21 30 31 29 23 Reordering of NBOs for storage: 34 28 27 24 35 33 26 25 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 07:48:27 2008, MaxMem= 1468006400 cpu: 9.0 (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=1.18315953 A1=140.17499727 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(Full,NBOread,SaveNBOs)\\Cu1CONBOT\\0,2\Cu,0.0000951629,0.,0.00023023 62\C,-0.0001591499,0.,1.9591391254\O,0.7574713677,0.,2.8679088864\\Ver sion=IA64L-G03RevE.01\HF=-309.4198629\S2=0.754621\S2-1=0.\S2A=0.750006 \RMSD=5.813e-09\RMSF=3.311e-06\Thermal=0.\Dipole=-0.3199152,0.,-0.3088 195\PG=CS [SG(C1Cu1O1)]\\@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 55.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 07:48:28 2008.