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/344946/Gau-5839.inp -scrdir=/scratch/batch/344946/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 5840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 11-May-2008 ****************************************** %chk=CuCO1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- #p opt b3lyp/lanl2dz nosymm geom=connectivity pop=(nboread,savenbos) -------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=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=-5/1,2,3; 4/5=5,16=3/1; 5/5=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=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Sun May 11 06:43:21 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----- CuCO1 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cu -1.15727 4.5543 -3.36098 C -0.48634 3.37903 -1.94432 O 0.22827 2.44745 -1.79868 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sun May 11 06:43:22 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name 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 Sun May 11 06:43:22 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 -1.157272 4.554297 -3.360977 2 6 0 -0.486343 3.379026 -1.944322 3 8 0 0.228275 2.447453 -1.798678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sun May 11 06:43:22 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 11 06:43:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sun May 11 06:43:23 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 11 06:43:24 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= -174.654512968691 of initial guess= 0.7500 Leave Link 401 at Sun May 11 06:43:24 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= -309.002465567423 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.002465567423 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 1.95D+00 BMatP= 1.95D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= -0.037 Goal= None Shift= 0.000 GapD= -0.037 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.67D-02 MaxDP=8.77D-01 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -308.829665143557 Delta-E= 0.172800423866 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 3.55D-02 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 1.95D+00 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: -0.113D+00 0.111D+01 Coeff-En: 0.680D+00 0.320D+00 Coeff: 0.169D+00 0.831D+00 Gap= -0.007 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=3.38D-01 DE= 1.73D-01 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -308.869733309442 Delta-E= -0.040068165885 Rises=F Damp=F DIIS: error= 9.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 9.87D-02 EMaxC= 1.00D-01 BMatC= 2.19D+00 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.401D+00 0.239D+00 0.359D+00 Coeff: 0.401D+00 0.239D+00 0.359D+00 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.13D-02 MaxDP=5.26D-01 DE=-4.01D-02 OVMax= 6.91D-01 Cycle 4 Pass 1 IDiag 1: E= -305.419355814640 Delta-E= 3.450377494802 Rises=F Damp=F DIIS: error= 5.00D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 5.00D-01 EMaxC= 1.00D-01 BMatC= 2.65D+01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Coeff: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.82D-02 MaxDP=4.23D-01 DE= 3.45D+00 OVMax= 6.41D-01 Cycle 5 Pass 1 IDiag 1: E= -309.266944645031 Delta-E= -3.847588830391 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266944645031 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 8.96D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Coeff: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.19D-01 DE=-3.85D+00 OVMax= 1.68D-01 Cycle 6 Pass 1 IDiag 1: E= -309.344549270072 Delta-E= -0.077604625041 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344549270072 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 4.47D-02 EMaxC= 1.00D-01 BMatC= 3.93D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.54D-03 MaxDP=1.05D-01 DE=-7.76D-02 OVMax= 1.09D-01 Cycle 7 Pass 1 IDiag 1: E= -309.406150120389 Delta-E= -0.061600850318 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.406150120389 IErMin= 7 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 2.84D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.106D+00 0.846D-01-0.423D-02-0.148D-02 0.996D-01 0.375D+00 Coeff-Com: 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00 Coeff-En: 0.848D+00 Coeff: -0.845D-01 0.672D-01-0.336D-02-0.118D-02 0.791D-01 0.329D+00 Coeff: 0.614D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.96D-02 DE=-6.16D-02 OVMax= 5.28D-02 Cycle 8 Pass 1 IDiag 1: E= -309.417412333818 Delta-E= -0.011262213428 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.417412333818 IErMin= 8 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.104D-01 0.267D-01-0.620D-02 0.113D-02 0.100D-01-0.864D-01 Coeff-Com: 0.132D+00 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.167D+00 0.833D+00 Coeff: -0.964D-02 0.248D-01-0.574D-02 0.105D-02 0.931D-02-0.801D-01 Coeff: 0.134D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.55D-04 MaxDP=1.13D-02 DE=-1.13D-02 OVMax= 1.59D-02 Cycle 9 Pass 1 IDiag 1: E= -309.419680948821 Delta-E= -0.002268615003 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419680948821 IErMin= 9 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.925D-02 0.575D-02 0.158D-02 0.153D-03 0.964D-02-0.482D-02 Coeff-Com: -0.111D+00-0.183D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.895D-02 0.557D-02 0.153D-02 0.148D-03 0.934D-02-0.467D-02 Coeff: -0.107D+00-0.177D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=2.33D-03 DE=-2.27D-03 OVMax= 4.13D-03 Cycle 10 Pass 1 IDiag 1: E= -309.419852611140 Delta-E= -0.000171662319 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419852611140 IErMin=10 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: -0.394D-03 0.555D-03-0.176D-04-0.566D-04 0.358D-02 0.227D-02 Coeff-Com: -0.157D-01-0.361D-01-0.841D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-03 0.551D-03-0.175D-04-0.561D-04 0.355D-02 0.225D-02 Coeff: -0.156D-01-0.358D-01-0.835D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=6.61D-04 DE=-1.72D-04 OVMax= 1.22D-03 Cycle 11 Pass 1 IDiag 1: E= -309.419862224515 Delta-E= -0.000009613375 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862224515 IErMin=11 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff-Com: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Coeff: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=8.30D-05 DE=-9.61D-06 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: E= -309.419862303701 Delta-E= -0.000000079186 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862303701 IErMin=12 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 6.53D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff-Com: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Coeff: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.40D-05 DE=-7.92D-08 OVMax= 4.17D-05 Cycle 13 Pass 1 IDiag 1: E= -309.419862306977 Delta-E= -0.000000003276 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862306977 IErMin=13 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 6.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff-Com: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff-Com: 0.120D+01 Coeff: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff: 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=9.33D-06 DE=-3.28D-09 OVMax= 1.66D-05 Cycle 14 Pass 1 IDiag 1: E= -309.419862307822 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862307822 IErMin=14 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff-Com: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff-Com: -0.991D-01 0.124D+01 Coeff: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff: -0.991D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.41D-06 DE=-8.45D-10 OVMax= 6.95D-06 Cycle 15 Pass 1 IDiag 1: E= -309.419862307896 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862307896 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff-Com: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff-Com: -0.794D-01-0.115D+00 0.117D+01 Coeff: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff: -0.794D-01-0.115D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.10D-06 DE=-7.41D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862307899 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862307899 IErMin=16 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff-Com: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff-Com: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Coeff: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.73D-07 DE=-3.07D-12 OVMax= 4.22D-07 Cycle 17 Pass 1 IDiag 1: E= -309.419862307900 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.419862307900 IErMin=17 ErrMin= 6.81D-09 ErrMax= 6.81D-09 EMaxC= 1.00D-01 BMatC= 4.02D-15 BMatP= 7.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.68D-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-03-0.152D-02 0.772D-03 0.979D-02 Coeff-Com: -0.221D-01-0.119D+00 0.113D+01 Coeff: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff: -0.221D-01-0.119D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=3.13D-08 DE=-4.55D-13 OVMax= 7.12D-08 SCF Done: E(UB+HF-LYP) = -309.419862308 A.U. after 17 cycles Convg = 0.2589D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402442588825D+02 PE=-9.048315412364D+02 EE= 2.757904218818D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Sun May 11 06:43:26 2008, MaxMem= 1468006400 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 Alpha occ. eigenvalues -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 Alpha occ. eigenvalues -- -0.44258 -0.30728 -0.30701 -0.30081 -0.30073 Alpha occ. eigenvalues -- -0.29202 -0.17627 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01070 0.00289 0.02572 Alpha virt. eigenvalues -- 0.07963 0.08901 0.10529 0.18117 0.29564 Alpha virt. eigenvalues -- 0.31827 0.48250 0.62452 0.65238 0.68555 Alpha virt. eigenvalues -- 0.71027 0.77891 0.78039 0.87450 0.88656 Alpha virt. eigenvalues -- 1.02126 1.64828 2.53200 Beta occ. eigenvalues -- -19.24787 -10.33010 -4.32275 -2.83634 -2.82824 Beta occ. eigenvalues -- -2.82645 -1.15720 -0.56672 -0.46577 -0.46050 Beta occ. eigenvalues -- -0.42557 -0.30481 -0.30383 -0.29850 -0.29845 Beta occ. eigenvalues -- -0.28758 Beta virt. eigenvalues -- -0.10364 -0.07276 -0.05359 0.00164 0.00991 Beta virt. eigenvalues -- 0.03032 0.08766 0.10023 0.11799 0.18905 Beta virt. eigenvalues -- 0.30611 0.32128 0.49323 0.62863 0.65679 Beta virt. eigenvalues -- 0.68854 0.72040 0.79272 0.79419 0.88611 Beta virt. eigenvalues -- 0.89969 1.03456 1.65297 2.54142 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638769 0.272962 -0.015943 2 C 0.272962 5.217360 0.515064 3 O -0.015943 0.515064 7.599705 Mulliken atomic charges: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649393 -0.000172 -0.004438 2 C -0.000172 0.366425 -0.091957 3 O -0.004438 -0.091957 0.177318 Mulliken atomic spin densities: 1 1 Cu 0.644783 2 C 0.274295 3 O 0.080922 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 2911.3806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7012 Y= 0.8846 Z= -0.0171 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6784 YY= -18.9230 ZZ= -25.9780 XY= -1.9608 XZ= 1.3170 YZ= -1.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8185 YY= 3.9368 ZZ= -3.1182 XY= -1.9608 XZ= 1.3170 YZ= -1.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4942 YYY= -254.4335 ZZZ= 215.4396 XYY= 10.6506 XXY= -90.6991 XXZ= 65.1599 XZZ= 16.8569 YZZ= -101.0967 YYZ= 60.7133 XYZ= 3.3902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2357 YYYY= -2179.8063 ZZZZ= -1313.1178 XXXY= 229.2265 XXXZ= -168.3489 YYYX= 207.7727 YYYZ= 794.2014 ZZZX= -185.4240 ZZZY= 894.7278 XXYY= -395.0973 XXZZ= -226.5888 YYZZ= -627.0945 XXYZ= 266.2731 YYXZ= -47.6762 ZZXY= 82.8692 N-N= 7.937699816420D+01 E-N=-9.048315415125D+02 KE= 2.402442588825D+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 197.04325 70.30993 65.72655 3 O(17) 0.03435 -20.82328 -7.43026 -6.94590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077340 0.061207 -0.138547 2 Atom -0.033073 -0.066544 0.099617 3 Atom -0.173158 -0.227557 0.400714 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026892 -0.037744 0.091446 2 Atom -0.065219 -0.156072 0.145761 3 Atom -0.087103 -0.275396 0.182637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 0.1018 -0.3469 0.9324 1 Cu(63) Bbb 0.0489 6.922 2.470 2.309 0.7743 0.6161 0.1447 Bcc 0.1278 18.095 6.457 6.036 -0.6246 0.7072 0.3313 Baa -0.1615 -21.676 -7.734 -7.230 -0.4147 0.6663 -0.6197 2 C(13) Bbb -0.1142 -15.325 -5.468 -5.112 0.7740 0.6164 0.1448 Bcc 0.2757 37.001 13.203 12.342 -0.4785 0.4197 0.7713 Baa -0.2940 21.276 7.592 7.097 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2690 19.468 6.947 6.494 -0.5174 0.7475 -0.4166 Bcc 0.5631 -40.744 -14.539 -13.591 -0.3650 0.2475 0.8975 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 06:43:27 2008, MaxMem= 1468006400 cpu: 1.5 (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: CuCO1 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) 0.85164 3 Cu 1 S Ryd( 5S) 0.00377 4 Cu 1 px Cor( 3p) 1.99965 5 Cu 1 px Val( 4p) 0.00523 6 Cu 1 px Ryd( 5p) 0.00028 7 Cu 1 py Cor( 3p) 1.99933 8 Cu 1 py Val( 4p) 0.02139 9 Cu 1 py Ryd( 5p) 0.00039 10 Cu 1 pz Cor( 3p) 1.99934 11 Cu 1 pz Val( 4p) 0.07330 12 Cu 1 pz Ryd( 5p) 0.00027 13 Cu 1 dxy Val( 3d) 1.97688 14 Cu 1 dxy Ryd( 4d) 0.00007 15 Cu 1 dxz Val( 3d) 1.96547 16 Cu 1 dxz Ryd( 4d) 0.00012 17 Cu 1 dyz Val( 3d) 1.95495 18 Cu 1 dyz Ryd( 4d) 0.00030 19 Cu 1 dx2y2 Val( 3d) 1.97839 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.98065 22 Cu 1 dz2 Ryd( 4d) 0.00017 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.52544 25 C 2 S Ryd( 3S) 0.02294 26 C 2 px Val( 2p) 0.67795 27 C 2 px Ryd( 3p) 0.00583 28 C 2 py Val( 2p) 0.75385 29 C 2 py Ryd( 3p) 0.00941 30 C 2 pz Val( 2p) 0.74025 31 C 2 pz Ryd( 3p) 0.00892 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) 1.54529 36 O 3 px Ryd( 3p) 0.00081 37 O 3 py Val( 2p) 1.57894 38 O 3 py Ryd( 3p) 0.00090 39 O 3 pz Val( 2p) 1.56757 40 O 3 pz Ryd( 3p) 0.00172 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.18996 17.99670 10.80792 0.00542 28.81004 C 2 0.25570 1.99969 3.69749 0.04711 5.74430 O 3 -0.44567 1.99988 6.43929 0.00650 8.44567 ======================================================================= * Total * 0.00000 21.99627 20.94470 0.05903 43.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99627 ( 99.9689% of 12) Valence 20.94470 ( 99.7367% of 21) Natural Minimal Basis 42.94097 ( 99.8627% of 43) Natural Rydberg Basis 0.05903 ( 0.1373% 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 2.1320 3. O 0.0923 2.1320 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6327 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 1.0568 -0.3526 2. C 1.0568 0.0000 2.7324 3. O -0.3526 2.7324 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7043 2. C 3.7893 3. O 2.3798 *************************************************** ******* 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 -4.30814 2 Cu 1 S Val( 4S) 0.71805 -0.14701 3 Cu 1 S Ryd( 5S) 0.00223 0.93705 4 Cu 1 px Cor( 3p) 0.99982 -2.82907 5 Cu 1 px Val( 4p) 0.00335 0.01906 6 Cu 1 px Ryd( 5p) 0.00015 0.11392 7 Cu 1 py Cor( 3p) 0.99965 -2.83006 8 Cu 1 py Val( 4p) 0.01608 0.03872 9 Cu 1 py Ryd( 5p) 0.00021 0.20029 10 Cu 1 pz Cor( 3p) 0.99966 -2.82756 11 Cu 1 pz Val( 4p) 0.06459 0.06027 12 Cu 1 pz Ryd( 5p) 0.00010 0.27213 13 Cu 1 dxy Val( 3d) 0.98692 -0.30285 14 Cu 1 dxy Ryd( 4d) 0.00004 0.85042 15 Cu 1 dxz Val( 3d) 0.98174 -0.30006 16 Cu 1 dxz Ryd( 4d) 0.00006 0.89225 17 Cu 1 dyz Val( 3d) 0.97722 -0.30161 18 Cu 1 dyz Ryd( 4d) 0.00015 1.02380 19 Cu 1 dx2y2 Val( 3d) 0.98874 -0.30321 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.82104 21 Cu 1 dz2 Val( 3d) 0.99483 -0.30420 22 Cu 1 dz2 Ryd( 4d) 0.00011 0.91239 23 C 2 S Cor( 1S) 0.99988 -10.23338 24 C 2 S Val( 2S) 0.79357 -0.46850 25 C 2 S Ryd( 3S) 0.01157 0.89348 26 C 2 px Val( 2p) 0.35502 -0.11478 27 C 2 px Ryd( 3p) 0.00295 0.38148 28 C 2 py Val( 2p) 0.38304 -0.08230 29 C 2 py Ryd( 3p) 0.00477 0.50861 30 C 2 pz Val( 2p) 0.44311 -0.18176 31 C 2 pz Ryd( 3p) 0.00815 0.53499 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 1.61908 35 O 3 px Val( 2p) 0.77534 -0.37736 36 O 3 px Ryd( 3p) 0.00043 0.65861 37 O 3 py Val( 2p) 0.78926 -0.39475 38 O 3 py Ryd( 3p) 0.00045 0.64836 39 O 3 pz Val( 2p) 0.82196 -0.36332 40 O 3 pz Ryd( 3p) 0.00127 0.70640 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.23312 8.99855 5.73151 0.00306 14.73312 C 2 -0.00207 0.99988 1.97474 0.02745 3.00207 O 3 -0.26481 0.99994 3.26116 0.00371 4.26481 ======================================================================= * Total * -0.50000 10.99837 10.96741 0.03422 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99837 ( 99.9728% of 6) Valence 10.96741 ( 99.7038% of 11) Natural Minimal Basis 21.96578 ( 99.8445% of 22) Natural Rydberg Basis 0.03422 ( 0.1555% 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 0.2651 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 0.2524 2. C 0.8751 3. O 0.6036 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3451 -0.1056 2. C 0.3451 0.0000 1.2698 3. O -0.1056 1.2698 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2395 2. C 1.6149 3. O 1.1642 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 21.64666 0.35334 6 3 0 8 1 2 0.21 2(2) 0.90 21.70125 0.29875 6 4 0 7 1 0 0.06 3(3) 0.90 21.37743 0.62257 6 4 0 7 3 2 0.21 4(4) 0.90 21.70125 0.29875 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 10.75666 ( 97.788% of 11) ================== ============================ Total Lewis 21.75503 ( 98.886% of 22) ----------------------------------------------------- Valence non-Lewis 0.22828 ( 1.038% of 22) Rydberg non-Lewis 0.01669 ( 0.076% of 22) ================== ============================ Total non-Lewis 0.24497 ( 1.114% 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 -0.0239 -0.0086 0.0000 0.0821 0.0118 0.0000 -0.2220 -0.0042 -0.1965 -0.0034 0.1716 0.0009 -0.2396 0.0024 -0.0893 -0.0006 -0.0640 -0.0106 ( 33.29%) 0.5770* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 0.0983 -0.0085 0.0895 0.0081 0.1166 0.0211 -0.9749 -0.1330 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 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 73.62%) 0.8580* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 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 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 70.12%) 0.8374* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 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 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 5. (0.99982) 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 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 6. (0.99965) 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 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 7. (0.99966) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 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 0.0002 0.0000 0.0000 -0.0006 0.0003 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0000 0.1482 0.0001 0.4690 -0.0004 0.4533 -0.0003 -0.7319 0.0000 0.1298 -0.0001 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0025 -0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0003 0.0000 0.0009 -0.0001 0.7630 0.0000 0.4151 -0.0003 -0.2896 0.0002 0.1772 0.0001 -0.3608 0.0005 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 0.0046 0.0014 0.0000 -0.0032 -0.0024 0.0000 -0.0108 0.0028 0.3053 0.0026 -0.4048 -0.0025 0.7133 0.0042 0.1917 0.0013 -0.2963 -0.0010 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 0.0000 -0.0087 0.0022 0.0000 0.0254 -0.0020 -0.0002 -0.0612 -0.0034 0.4479 0.0015 -0.1612 -0.0009 -0.0407 0.0013 0.1132 0.0006 0.8513 0.0006 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 -0.0006 0.0020 -0.0060 -0.0004 0.0016 -0.0048 -0.0001 0.0004 -0.0011 -0.2510 -0.0014 0.6225 0.0035 0.3735 0.0021 0.6125 0.0035 0.1864 0.0010 15. (0.03808) 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 0.2548 -0.0007 0.0000 -0.5000 0.0070 0.0000 0.7665 -0.0259 -0.0134 -0.0019 0.0248 0.0068 -0.0513 -0.0149 -0.0114 -0.0028 0.0396 0.0139 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 0.4710 0.1329 0.0000 -0.5112 -0.2098 0.0000 -0.3419 0.1826 -0.0045 0.1216 0.0050 -0.1222 -0.0076 0.2023 -0.0024 0.0631 0.0002 -0.0407 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 -0.1493 0.1676 0.0000 0.1259 -0.2432 0.0000 0.2622 0.1392 -0.0078 -0.0786 0.0093 0.2480 -0.0161 -0.4800 -0.0045 -0.0976 0.0057 0.3486 18. (0.96505) LP ( 1) C 2 s( 74.00%)p 0.35( 26.00%) -0.0004 0.8597 -0.0290 -0.3224 -0.0140 0.3810 0.0148 0.1015 0.0118 19. (0.99287) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7703 -0.0216 0.3900 0.0071 -0.5015 -0.0088 0.0500 -0.0003 20. (0.82724) LP ( 2) O 3 s( 0.56%)p99.99( 99.44%) 0.0001 0.0745 0.0023 -0.2163 -0.0009 0.0432 -0.0001 0.9725 0.0051 21. (0.00004) RY*( 1)Cu 1 s( 0.17%)p99.99( 81.19%)d99.99( 18.64%) 22. (0.00004) RY*( 2)Cu 1 s( 0.11%)p99.99( 84.75%)d99.99( 15.14%) 23. (0.00000) RY*( 3)Cu 1 s( 5.16%)p 9.35( 48.24%)d 9.03( 46.60%) 24. (0.00000) RY*( 4)Cu 1 s( 7.04%)p12.99( 91.50%)d 0.21( 1.46%) 25. (0.00000) RY*( 5)Cu 1 s( 0.01%)p 1.00( 1.60%)d61.39( 98.39%) 26. (0.00000) RY*( 6)Cu 1 s( 6.75%)p 3.42( 23.08%)d10.39( 70.16%) 27. (0.00000) RY*( 7)Cu 1 s( 17.31%)p 1.71( 29.59%)d 3.07( 53.10%) 28. (0.00000) RY*( 8)Cu 1 s( 0.27%)p 3.45( 0.93%)d99.99( 98.80%) 29. (0.00000) RY*( 9)Cu 1 s( 1.06%)p48.79( 51.76%)d44.47( 47.18%) 30. (0.00950) RY*( 1) C 2 s( 20.84%)p 3.80( 79.16%) 0.0000 -0.0605 0.4525 -0.0826 -0.1325 0.0788 0.3522 0.1062 -0.7910 31. (0.00455) RY*( 2) C 2 s( 15.90%)p 5.29( 84.10%) 0.0000 -0.0650 0.3934 -0.0586 -0.5104 0.0907 0.5121 -0.0726 0.5489 32. (0.00076) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0221 0.7737 0.0176 0.6161 0.0041 0.1447 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 0.0021 0.2906 -0.0041 -0.1438 0.0061 -0.9412 35. (0.00015) RY*( 2) O 3 s( 22.08%)p 3.53( 77.92%) 0.0000 -0.0149 0.4697 0.0150 -0.2765 -0.0206 -0.8332 0.0035 0.0891 36. (0.00015) RY*( 3) O 3 s( 23.05%)p 3.34( 76.95%) 0.0000 -0.0153 0.4798 0.0162 0.8241 -0.0203 0.0300 0.0038 0.2980 37. (0.00003) RY*( 4) O 3 s( 53.86%)p 0.86( 46.14%) 38. (0.16440) 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 0.0239 0.0086 0.0000 -0.0821 -0.0118 0.0000 0.2220 0.0042 0.1965 0.0034 -0.1716 -0.0009 0.2396 -0.0024 0.0893 0.0006 0.0640 0.0106 ( 66.71%) -0.8168* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 -0.0983 0.0085 -0.0895 -0.0081 -0.1166 -0.0211 0.9749 0.1330 39. (0.02253) 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 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 26.38%) -0.5136* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 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 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 29.88%) -0.5466* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 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 43.7 299.7 -- -- -- 171.3 54.6 40.7 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 89.8 308.5 6.9 103.4 126.5 6.4 18. LP ( 1) C 2 -- -- 77.7 130.4 -- -- -- -- 19. LP ( 1) O 3 -- -- 85.6 307.9 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.8 168.8 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.3 54.6 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 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.49 2.73 0.051 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.36 2.73 0.043 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 1.37 10.43 0.154 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 16.00 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 / 21. RY*( 1)Cu 1 0.25 0.78 0.018 18. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.51 0.67 0.024 18. LP ( 1) C 2 / 27. RY*( 7)Cu 1 0.46 1.19 0.030 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 3.46 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 / 21. RY*( 1)Cu 1 0.46 0.38 0.041 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.38 0.31 0.034 38. BD*( 1)Cu 1 - C 2 / 24. RY*( 4)Cu 1 0.48 0.27 0.035 38. BD*( 1)Cu 1 - C 2 / 27. RY*( 7)Cu 1 0.58 0.79 0.067 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 -0.27503 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 -4.30815 38(g),40(v) 5. CR ( 2)Cu 1 0.99982 -2.82907 6. CR ( 3)Cu 1 0.99965 -2.83006 38(g) 7. CR ( 4)Cu 1 0.99966 -2.82756 38(g) 8. CR ( 1) C 2 0.99988 -10.23384 15(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 -0.30125 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 0.19555 16. LP*( 7)Cu 1 0.00102 0.62537 17. LP*( 8)Cu 1 0.00030 0.68510 18. LP ( 1) C 2 0.96505 -0.49016 15(v),16(v),38(g),24(v) 27(v),21(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 0.28761 22. RY*( 2)Cu 1 0.00004 0.21796 23. RY*( 3)Cu 1 0.00000 0.53534 24. RY*( 4)Cu 1 0.00000 0.17747 25. RY*( 5)Cu 1 0.00000 0.81009 26. RY*( 6)Cu 1 0.00000 0.65796 27. RY*( 7)Cu 1 0.00000 0.69706 28. RY*( 8)Cu 1 0.00000 0.79989 29. RY*( 9)Cu 1 0.00000 0.47433 30. RY*( 1) C 2 0.00950 0.41285 31. RY*( 2) C 2 0.00455 0.36451 32. RY*( 3) C 2 0.00076 0.30484 33. RY*( 4) C 2 0.00008 1.19258 34. RY*( 1) O 3 0.00140 0.70438 35. RY*( 2) O 3 0.00015 0.88227 36. RY*( 3) O 3 0.00015 0.89093 37. RY*( 4) O 3 0.00003 1.15011 38. BD*( 1)Cu 1 - C 2 0.16440 -0.09528 15(g),16(g),17(g),27(g) 24(g),21(g),22(g),34(v) 33(g),40(g) 39. BD*( 1) C 2 - O 3 0.02253 -0.04206 40. BD*( 2) C 2 - O 3 0.00195 0.55316 ------------------------------- Total Lewis 21.75503 ( 98.8865%) Valence non-Lewis 0.22828 ( 1.0376%) 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 6 5 7 3 19 18 2 Sorting of NBOs: 20 14 11 10 13 12 1 38 39 24 Sorting of NBOs: 15 22 21 32 31 30 29 23 40 16 Sorting of NBOs: 26 17 27 34 28 25 35 36 37 33 Reordering of NBOs for storage: 9 8 4 6 5 7 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 24 22 21 32 31 30 29 Reordering of NBOs for storage: 23 26 27 34 28 25 35 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 -0.09866 3 Cu 1 S Ryd( 5S) 0.00154 0.94537 4 Cu 1 px Cor( 3p) 0.99983 -2.82828 5 Cu 1 px Val( 4p) 0.00188 0.03469 6 Cu 1 px Ryd( 5p) 0.00013 0.11709 7 Cu 1 py Cor( 3p) 0.99968 -2.82945 8 Cu 1 py Val( 4p) 0.00531 0.05527 9 Cu 1 py Ryd( 5p) 0.00018 0.20376 10 Cu 1 pz Cor( 3p) 0.99968 -2.82790 11 Cu 1 pz Val( 4p) 0.00871 0.08116 12 Cu 1 pz Ryd( 5p) 0.00017 0.27694 13 Cu 1 dxy Val( 3d) 0.98996 -0.30118 14 Cu 1 dxy Ryd( 4d) 0.00003 0.86394 15 Cu 1 dxz Val( 3d) 0.98373 -0.29880 16 Cu 1 dxz Ryd( 4d) 0.00006 0.90584 17 Cu 1 dyz Val( 3d) 0.97773 -0.29981 18 Cu 1 dyz Ryd( 4d) 0.00015 1.03800 19 Cu 1 dx2y2 Val( 3d) 0.98966 -0.30084 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.83469 21 Cu 1 dz2 Val( 3d) 0.98582 -0.29913 22 Cu 1 dz2 Ryd( 4d) 0.00006 0.92690 23 C 2 S Cor( 1S) 0.99981 -10.22940 24 C 2 S Val( 2S) 0.73187 -0.44869 25 C 2 S Ryd( 3S) 0.01137 0.90478 26 C 2 px Val( 2p) 0.32293 -0.10097 27 C 2 px Ryd( 3p) 0.00288 0.38508 28 C 2 py Val( 2p) 0.37081 -0.07226 29 C 2 py Ryd( 3p) 0.00465 0.51139 30 C 2 pz Val( 2p) 0.29713 -0.15107 31 C 2 pz Ryd( 3p) 0.00077 0.54263 32 O 3 S Cor( 1S) 0.99994 -19.00686 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) 0.76995 -0.37202 36 O 3 px Ryd( 3p) 0.00038 0.66046 37 O 3 py Val( 2p) 0.78968 -0.39110 38 O 3 py Ryd( 3p) 0.00045 0.64980 39 O 3 pz Val( 2p) 0.74561 -0.33978 40 O 3 pz Ryd( 3p) 0.00045 0.71323 [ 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 0.42309 8.99815 5.07641 0.00236 14.07691 C 2 0.25777 0.99981 1.72275 0.01967 2.74223 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 0.6764 3. O -0.0043 0.6764 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 0.7118 -0.2470 2. C 0.7118 0.0000 1.4626 3. O -0.2470 1.4626 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4648 2. C 2.1744 3. O 1.2156 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 5.99788 ( 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 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 87.99%) 0.9380* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 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 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 74.24%) 0.8616* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 3. (0.99968) BD ( 2) C 2 - O 3 ( 26.25%) 0.5124* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 73.75%) 0.8588* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 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 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 69.52%) 0.8338* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 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 -0.0008 0.0000 0.0006 0.0000 -0.0008 0.0000 -0.0003 0.0000 -0.0006 0.0000 6. (0.99983) 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 -0.0005 0.0000 0.0006 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 7. (0.99968) CR ( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0005 0.0000 0.0005 0.0000 8. (0.99968) CR ( 4)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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99981) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 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 -0.0001 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0003 0.0000 0.0000 0.0026 -0.0004 0.0000 0.0016 -0.0003 0.0000 0.0002 0.0000 0.1740 -0.0006 0.4787 -0.0034 0.4416 -0.0029 -0.7291 0.0034 0.1181 -0.0008 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 0.0016 -0.0002 0.0000 -0.0022 0.0002 0.0000 -0.0017 0.0004 0.7596 -0.0037 0.4008 -0.0024 -0.3063 0.0019 0.2009 -0.0009 -0.3579 0.0030 13. (0.99913) LP ( 3)Cu 1 s( 2.62%)p 0.05( 0.12%)d37.16( 97.26%) 0.0003 0.1616 0.0074 0.0000 0.0083 0.0009 -0.0001 -0.0170 -0.0027 0.0001 0.0280 0.0071 0.0203 0.0007 -0.2517 -0.0003 0.6232 -0.0005 0.1014 0.0001 -0.7143 0.0024 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 0.0007 0.0026 0.0051 -0.0009 -0.0088 -0.0059 0.0003 0.0239 -0.0025 0.5724 0.0005 -0.3900 0.0003 0.4052 0.0000 0.2154 0.0001 0.5525 -0.0005 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 -0.0005 0.0084 -0.0072 -0.0004 0.0067 -0.0058 -0.0001 0.0016 -0.0014 -0.2505 0.0000 0.6246 -0.0004 0.3762 -0.0004 0.6085 0.0006 0.1873 -0.0002 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 0.5209 0.1251 0.0000 -0.6138 -0.1952 0.0000 -0.1715 0.1624 -0.0039 0.1064 0.0012 -0.1136 -0.0030 0.1860 -0.0014 0.0569 0.0013 -0.0371 17. (0.00055) LP*( 7)Cu 1 s( 11.74%)p 5.38( 63.23%)d 2.13( 25.02%) 0.0000 -0.1995 0.2786 0.0000 -0.0358 0.0753 0.0000 -0.1346 -0.1169 0.0000 0.7646 0.0952 -0.0047 -0.0620 0.0036 0.1917 -0.0016 -0.3680 -0.0016 -0.0754 -0.0100 0.2615 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 0.3803 0.0078 -0.5003 -0.0099 0.0968 0.0007 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%)p19.47( 84.08%)d 2.69( 11.60%) 22. (0.00000) RY*( 3)Cu 1 s( 0.22%)p99.99( 99.12%)d 2.95( 0.66%) 23. (0.00000) RY*( 4)Cu 1 s( 32.57%)p 2.03( 66.21%)d 0.04( 1.22%) 24. (0.00000) RY*( 5)Cu 1 s( 0.10%)p13.75( 1.41%)d99.99( 98.49%) 25. (0.00000) RY*( 6)Cu 1 s( 2.67%)p 4.81( 12.86%)d31.59( 84.47%) 26. (0.00000) RY*( 7)Cu 1 s( 7.45%)p 2.70( 20.11%)d 9.72( 72.43%) 27. (0.00000) RY*( 8)Cu 1 s( 0.05%)p21.84( 1.09%)d99.99( 98.86%) 28. (0.00000) RY*( 9)Cu 1 s( 2.25%)p 4.06( 9.14%)d39.39( 88.62%) 29. (0.00600) RY*( 1) C 2 s( 36.76%)p 1.72( 63.24%) 0.0000 -0.0922 0.5992 -0.0906 -0.4646 0.1203 0.6136 -0.0275 -0.1287 30. (0.00062) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0206 0.7737 0.0164 0.6162 0.0039 0.1448 31. (0.00045) RY*( 3) C 2 s( 4.47%)p21.35( 95.53%) 0.0000 -0.0094 0.2113 -0.0055 0.3067 0.0113 -0.1707 -0.0183 -0.9119 32. (0.00009) RY*( 4) C 2 s( 56.71%)p 0.76( 43.29%) 33. (0.00061) RY*( 1) O 3 s( 12.09%)p 7.27( 87.91%) 0.0000 -0.0103 0.3476 0.0093 0.3584 -0.0133 -0.2557 0.0070 -0.8276 34. (0.00013) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0012 0.7740 -0.0009 0.6164 -0.0002 0.1448 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 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 12.01%) -0.3466* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 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 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 25.76%) -0.5076* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 39. (0.01978) BD*( 2) C 2 - O 3 ( 73.75%) 0.8588* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 26.25%) -0.5124* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 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 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 30.48%) -0.5521* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 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 43.7 299.7 -- -- -- 114.4 124.7 22.3 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 150.0 323.2 68.2 167.6 86.9 73.6 4. BD ( 3) C 2 - O 3 82.9 307.5 51.4 301.8 32.0 68.6 131.8 28.8 19. LP ( 1) O 3 -- -- 81.4 307.3 -- -- -- -- 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 0.34 2.91 0.040 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 -0.51467 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 -0.55809 4. BD ( 3) C 2 - O 3 0.99858 -1.09263 29(g),16(v) 5. CR ( 1)Cu 1 0.99895 -4.30724 40(v),39(v) 6. CR ( 2)Cu 1 0.99983 -2.82827 7. CR ( 3)Cu 1 0.99968 -2.82944 8. CR ( 4)Cu 1 0.99968 -2.82790 37(g) 9. CR ( 1) C 2 0.99981 -10.22936 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00767 29(v) 11. LP ( 1)Cu 1 1.00000 -0.29878 12. LP ( 2)Cu 1 1.00000 -0.29883 13. LP ( 3)Cu 1 0.99913 -0.30244 14. LP ( 4)Cu 1 0.97888 -0.30160 39(v) 15. LP ( 5)Cu 1 0.97728 -0.30029 38(v) 16. LP*( 6)Cu 1 0.00119 0.50561 17. LP*( 7)Cu 1 0.00055 0.31894 18. LP*( 8)Cu 1 0.00010 0.58695 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 0.08724 23. RY*( 4)Cu 1 0.00000 0.10340 24. RY*( 5)Cu 1 0.00000 0.84020 25. RY*( 6)Cu 1 0.00000 0.83217 26. RY*( 7)Cu 1 0.00000 0.92244 27. RY*( 8)Cu 1 0.00000 0.81954 28. RY*( 9)Cu 1 0.00000 0.90778 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 0.34450 32. RY*( 4) C 2 0.00009 1.27470 33. RY*( 1) O 3 0.00061 0.81452 34. RY*( 2) O 3 0.00013 0.68575 35. RY*( 3) O 3 0.00007 0.79230 36. RY*( 4) O 3 0.00001 1.34984 37. BD*( 1)Cu 1 - C 2 0.00298 0.08223 38. BD*( 1) C 2 - O 3 0.02205 -0.03495 39. BD*( 2) C 2 - O 3 0.01978 0.05988 40. BD*( 3) C 2 - O 3 0.01180 0.46042 ------------------------------- 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 7 6 8 4 19 3 1 Sorting of NBOs: 2 13 14 15 12 11 38 20 39 37 Sorting of NBOs: 22 23 21 30 17 31 29 40 16 18 Sorting of NBOs: 34 35 33 27 25 24 28 26 32 36 Reordering of NBOs for storage: 10 9 5 7 6 8 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 23 21 30 31 29 Reordering of NBOs for storage: 34 35 33 27 25 24 28 26 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 Sun May 11 06:43:38 2008, MaxMem= 1468006400 cpu: 11.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun May 11 06:43:39 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 Sun May 11 06:43:39 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 Sun May 11 06:43:41 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.75862870D-01 3.48018400D-01-6.74609181D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001184 0.000023932 0.000049457 2 6 -0.000052801 0.000033382 -0.000035270 3 8 0.000053985 -0.000057314 -0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057314 RMS 0.000040231 Leave Link 716 at Sun May 11 06:43:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065293 RMS 0.000040110 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 0.15641 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15641 0.25000 1.13796 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006118 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 3.70228 -0.00001 0.00000 -0.00009 -0.00009 3.70219 R2 2.23573 0.00007 0.00000 0.00006 0.00006 2.23579 A1 2.44685 0.00002 0.00000 0.00008 0.00008 2.44692 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-3.252961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1831 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 140.1941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Sun May 11 06:43:42 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 -1.157272 4.554297 -3.360977 2 6 0 -0.486343 3.379026 -1.944322 3 8 0 0.228275 2.447453 -1.798678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sun May 11 06:43:42 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 -- -19.01049 -10.23384 -4.30815 -2.83006 -2.82907 Alpha occ. eigenvalues -- -2.82756 -1.17978 -0.76942 -0.49016 -0.46248 Alpha occ. eigenvalues -- -0.36783 -0.30230 -0.30125 -0.30118 -0.30096 Alpha occ. eigenvalues -- -0.29770 -0.27503 Alpha virt. eigenvalues -- -0.09528 -0.04206 0.19555 0.55316 0.62537 Alpha virt. eigenvalues -- 0.685101000.000001000.000001000.000001000.00000 Alpha virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Alpha virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Alpha virt. eigenvalues -- 1000.000001000.000001000.00000 Beta occ. eigenvalues -- -19.00767 -10.22936 -4.30724 -2.82944 -2.82827 Beta occ. eigenvalues -- -2.82790 -1.09263 -0.76283 -0.55809 -0.51467 Beta occ. eigenvalues -- -0.45902 -0.30244 -0.30160 -0.30029 -0.29883 Beta occ. eigenvalues -- -0.29878 Beta virt. eigenvalues -- -0.03495 0.05988 0.08223 0.31894 0.46042 Beta virt. eigenvalues -- 0.50561 0.58695 0.054871000.000001000.00000 Beta virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Beta virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Beta virt. eigenvalues -- 1000.000001000.000001000.000001000.00000 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638769 0.272962 -0.015943 2 C 0.272962 5.217360 0.515064 3 O -0.015943 0.515064 7.599705 Mulliken atomic charges: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649393 -0.000172 -0.004438 2 C -0.000172 0.366425 -0.091957 3 O -0.004438 -0.091957 0.177318 Mulliken atomic spin densities: 1 1 Cu 0.644783 2 C 0.274295 3 O 0.080922 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 2911.3806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7012 Y= 0.8846 Z= -0.0171 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6784 YY= -18.9230 ZZ= -25.9780 XY= -1.9608 XZ= 1.3170 YZ= -1.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8185 YY= 3.9368 ZZ= -3.1182 XY= -1.9608 XZ= 1.3170 YZ= -1.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4942 YYY= -254.4335 ZZZ= 215.4396 XYY= 10.6506 XXY= -90.6991 XXZ= 65.1599 XZZ= 16.8569 YZZ= -101.0967 YYZ= 60.7133 XYZ= 3.3902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2357 YYYY= -2179.8063 ZZZZ= -1313.1178 XXXY= 229.2265 XXXZ= -168.3489 YYYX= 207.7727 YYYZ= 794.2014 ZZZX= -185.4240 ZZZY= 894.7278 XXYY= -395.0973 XXZZ= -226.5888 YYZZ= -627.0945 XXYZ= 266.2731 YYXZ= -47.6762 ZZXY= 82.8692 N-N= 7.937699816420D+01 E-N=-9.048315415125D+02 KE= 2.402442588825D+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 197.04325 70.30993 65.72655 3 O(17) 0.03435 -20.82328 -7.43026 -6.94590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077340 0.061207 -0.138547 2 Atom -0.033073 -0.066544 0.099617 3 Atom -0.173158 -0.227557 0.400714 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026892 -0.037744 0.091446 2 Atom -0.065219 -0.156072 0.145761 3 Atom -0.087103 -0.275396 0.182637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 0.1018 -0.3469 0.9324 1 Cu(63) Bbb 0.0489 6.922 2.470 2.309 0.7743 0.6161 0.1447 Bcc 0.1278 18.095 6.457 6.036 -0.6246 0.7072 0.3313 Baa -0.1615 -21.676 -7.734 -7.230 -0.4147 0.6663 -0.6197 2 C(13) Bbb -0.1142 -15.325 -5.468 -5.112 0.7740 0.6164 0.1448 Bcc 0.2757 37.001 13.203 12.342 -0.4785 0.4197 0.7713 Baa -0.2940 21.276 7.592 7.097 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2690 19.468 6.947 6.494 -0.5174 0.7475 -0.4166 Bcc 0.5631 -40.744 -14.539 -13.591 -0.3650 0.2475 0.8975 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 11 06:43:43 2008, MaxMem= 1468006400 cpu: 2.0 (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: CuCO1 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) 0.85164 3 Cu 1 S Ryd( 5S) 0.00377 4 Cu 1 px Cor( 3p) 1.99965 5 Cu 1 px Val( 4p) 0.00523 6 Cu 1 px Ryd( 5p) 0.00028 7 Cu 1 py Cor( 3p) 1.99933 8 Cu 1 py Val( 4p) 0.02139 9 Cu 1 py Ryd( 5p) 0.00039 10 Cu 1 pz Cor( 3p) 1.99934 11 Cu 1 pz Val( 4p) 0.07330 12 Cu 1 pz Ryd( 5p) 0.00027 13 Cu 1 dxy Val( 3d) 1.97688 14 Cu 1 dxy Ryd( 4d) 0.00007 15 Cu 1 dxz Val( 3d) 1.96547 16 Cu 1 dxz Ryd( 4d) 0.00012 17 Cu 1 dyz Val( 3d) 1.95495 18 Cu 1 dyz Ryd( 4d) 0.00030 19 Cu 1 dx2y2 Val( 3d) 1.97839 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.98065 22 Cu 1 dz2 Ryd( 4d) 0.00017 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.52544 25 C 2 S Ryd( 3S) 0.02294 26 C 2 px Val( 2p) 0.67795 27 C 2 px Ryd( 3p) 0.00583 28 C 2 py Val( 2p) 0.75385 29 C 2 py Ryd( 3p) 0.00941 30 C 2 pz Val( 2p) 0.74025 31 C 2 pz Ryd( 3p) 0.00892 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) 1.54529 36 O 3 px Ryd( 3p) 0.00081 37 O 3 py Val( 2p) 1.57894 38 O 3 py Ryd( 3p) 0.00090 39 O 3 pz Val( 2p) 1.56757 40 O 3 pz Ryd( 3p) 0.00172 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.18996 17.99670 10.80792 0.00542 28.81004 C 2 0.25570 1.99969 3.69749 0.04711 5.74430 O 3 -0.44567 1.99988 6.43929 0.00650 8.44567 ======================================================================= * Total * 0.00000 21.99627 20.94470 0.05903 43.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99627 ( 99.9689% of 12) Valence 20.94470 ( 99.7367% of 21) Natural Minimal Basis 42.94097 ( 99.8627% of 43) Natural Rydberg Basis 0.05903 ( 0.1373% 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 2.1320 3. O 0.0923 2.1320 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6327 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 1.0568 -0.3526 2. C 1.0568 0.0000 2.7324 3. O -0.3526 2.7324 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7043 2. C 3.7893 3. O 2.3798 *************************************************** ******* 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 -4.30814 2 Cu 1 S Val( 4S) 0.71805 -0.14701 3 Cu 1 S Ryd( 5S) 0.00223 0.93705 4 Cu 1 px Cor( 3p) 0.99982 -2.82907 5 Cu 1 px Val( 4p) 0.00335 0.01906 6 Cu 1 px Ryd( 5p) 0.00015 0.11392 7 Cu 1 py Cor( 3p) 0.99965 -2.83006 8 Cu 1 py Val( 4p) 0.01608 0.03872 9 Cu 1 py Ryd( 5p) 0.00021 0.20029 10 Cu 1 pz Cor( 3p) 0.99966 -2.82756 11 Cu 1 pz Val( 4p) 0.06459 0.06027 12 Cu 1 pz Ryd( 5p) 0.00010 0.27213 13 Cu 1 dxy Val( 3d) 0.98692 -0.30285 14 Cu 1 dxy Ryd( 4d) 0.00004 0.85042 15 Cu 1 dxz Val( 3d) 0.98174 -0.30006 16 Cu 1 dxz Ryd( 4d) 0.00006 0.89225 17 Cu 1 dyz Val( 3d) 0.97722 -0.30161 18 Cu 1 dyz Ryd( 4d) 0.00015 1.02380 19 Cu 1 dx2y2 Val( 3d) 0.98874 -0.30321 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.82104 21 Cu 1 dz2 Val( 3d) 0.99483 -0.30420 22 Cu 1 dz2 Ryd( 4d) 0.00011 0.91239 23 C 2 S Cor( 1S) 0.99988 -10.23338 24 C 2 S Val( 2S) 0.79357 -0.46850 25 C 2 S Ryd( 3S) 0.01157 0.89348 26 C 2 px Val( 2p) 0.35502 -0.11478 27 C 2 px Ryd( 3p) 0.00295 0.38148 28 C 2 py Val( 2p) 0.38304 -0.08230 29 C 2 py Ryd( 3p) 0.00477 0.50861 30 C 2 pz Val( 2p) 0.44311 -0.18176 31 C 2 pz Ryd( 3p) 0.00815 0.53499 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 1.61908 35 O 3 px Val( 2p) 0.77534 -0.37736 36 O 3 px Ryd( 3p) 0.00043 0.65861 37 O 3 py Val( 2p) 0.78926 -0.39475 38 O 3 py Ryd( 3p) 0.00045 0.64836 39 O 3 pz Val( 2p) 0.82196 -0.36332 40 O 3 pz Ryd( 3p) 0.00127 0.70640 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.23312 8.99855 5.73151 0.00306 14.73312 C 2 -0.00207 0.99988 1.97474 0.02745 3.00207 O 3 -0.26481 0.99994 3.26116 0.00371 4.26481 ======================================================================= * Total * -0.50000 10.99837 10.96741 0.03422 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99837 ( 99.9728% of 6) Valence 10.96741 ( 99.7038% of 11) Natural Minimal Basis 21.96578 ( 99.8445% of 22) Natural Rydberg Basis 0.03422 ( 0.1555% 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 0.2651 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 0.2524 2. C 0.8751 3. O 0.6036 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3451 -0.1056 2. C 0.3451 0.0000 1.2698 3. O -0.1056 1.2698 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2395 2. C 1.6149 3. O 1.1642 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 21.64666 0.35334 6 3 0 8 1 2 0.21 2(2) 0.90 21.70125 0.29875 6 4 0 7 1 0 0.06 3(3) 0.90 21.37743 0.62257 6 4 0 7 3 2 0.21 4(4) 0.90 21.70125 0.29875 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 10.75666 ( 97.788% of 11) ================== ============================ Total Lewis 21.75503 ( 98.886% of 22) ----------------------------------------------------- Valence non-Lewis 0.22828 ( 1.038% of 22) Rydberg non-Lewis 0.01669 ( 0.076% of 22) ================== ============================ Total non-Lewis 0.24497 ( 1.114% 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 -0.0239 -0.0086 0.0000 0.0821 0.0118 0.0000 -0.2220 -0.0042 -0.1965 -0.0034 0.1716 0.0009 -0.2396 0.0024 -0.0893 -0.0006 -0.0640 -0.0106 ( 33.29%) 0.5770* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 0.0983 -0.0085 0.0895 0.0081 0.1166 0.0211 -0.9749 -0.1330 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 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 73.62%) 0.8580* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 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 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 70.12%) 0.8374* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 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 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 5. (0.99982) 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 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 6. (0.99965) 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 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 7. (0.99966) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 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 0.0002 0.0000 0.0000 -0.0006 0.0003 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0000 0.1482 0.0001 0.4690 -0.0004 0.4533 -0.0003 -0.7319 0.0000 0.1298 -0.0001 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0025 -0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0003 0.0000 0.0009 -0.0001 0.7630 0.0000 0.4151 -0.0003 -0.2896 0.0002 0.1772 0.0001 -0.3608 0.0005 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 0.0046 0.0014 0.0000 -0.0032 -0.0024 0.0000 -0.0108 0.0028 0.3053 0.0026 -0.4048 -0.0025 0.7133 0.0042 0.1917 0.0013 -0.2963 -0.0010 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 0.0000 -0.0087 0.0022 0.0000 0.0254 -0.0020 -0.0002 -0.0612 -0.0034 0.4479 0.0015 -0.1612 -0.0009 -0.0407 0.0013 0.1132 0.0006 0.8513 0.0006 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 -0.0006 0.0020 -0.0060 -0.0004 0.0016 -0.0048 -0.0001 0.0004 -0.0011 -0.2510 -0.0014 0.6225 0.0035 0.3735 0.0021 0.6125 0.0035 0.1864 0.0010 15. (0.03808) 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 0.2548 -0.0007 0.0000 -0.5000 0.0070 0.0000 0.7665 -0.0259 -0.0134 -0.0019 0.0248 0.0068 -0.0513 -0.0149 -0.0114 -0.0028 0.0396 0.0139 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 0.4710 0.1329 0.0000 -0.5112 -0.2098 0.0000 -0.3419 0.1826 -0.0045 0.1216 0.0050 -0.1222 -0.0076 0.2023 -0.0024 0.0631 0.0002 -0.0407 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 -0.1493 0.1676 0.0000 0.1259 -0.2432 0.0000 0.2622 0.1392 -0.0078 -0.0786 0.0093 0.2480 -0.0161 -0.4800 -0.0045 -0.0976 0.0057 0.3486 18. (0.96505) LP ( 1) C 2 s( 74.00%)p 0.35( 26.00%) -0.0004 0.8597 -0.0290 -0.3224 -0.0140 0.3810 0.0148 0.1015 0.0118 19. (0.99287) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7703 -0.0216 0.3900 0.0071 -0.5015 -0.0088 0.0500 -0.0003 20. (0.82724) LP ( 2) O 3 s( 0.56%)p99.99( 99.44%) 0.0001 0.0745 0.0023 -0.2163 -0.0009 0.0432 -0.0001 0.9725 0.0051 21. (0.00004) RY*( 1)Cu 1 s( 0.17%)p99.99( 81.19%)d99.99( 18.64%) 22. (0.00004) RY*( 2)Cu 1 s( 0.11%)p99.99( 84.75%)d99.99( 15.14%) 23. (0.00000) RY*( 3)Cu 1 s( 5.16%)p 9.35( 48.24%)d 9.03( 46.60%) 24. (0.00000) RY*( 4)Cu 1 s( 7.04%)p12.99( 91.50%)d 0.21( 1.46%) 25. (0.00000) RY*( 5)Cu 1 s( 0.01%)p 1.00( 1.60%)d61.39( 98.39%) 26. (0.00000) RY*( 6)Cu 1 s( 6.75%)p 3.42( 23.08%)d10.39( 70.16%) 27. (0.00000) RY*( 7)Cu 1 s( 17.31%)p 1.71( 29.59%)d 3.07( 53.10%) 28. (0.00000) RY*( 8)Cu 1 s( 0.27%)p 3.45( 0.93%)d99.99( 98.80%) 29. (0.00000) RY*( 9)Cu 1 s( 1.06%)p48.79( 51.76%)d44.47( 47.18%) 30. (0.00950) RY*( 1) C 2 s( 20.84%)p 3.80( 79.16%) 0.0000 -0.0605 0.4525 -0.0826 -0.1325 0.0788 0.3522 0.1062 -0.7910 31. (0.00455) RY*( 2) C 2 s( 15.90%)p 5.29( 84.10%) 0.0000 -0.0650 0.3934 -0.0586 -0.5104 0.0907 0.5121 -0.0726 0.5489 32. (0.00076) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0221 0.7737 0.0176 0.6161 0.0041 0.1447 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 0.0021 0.2906 -0.0041 -0.1438 0.0061 -0.9412 35. (0.00015) RY*( 2) O 3 s( 22.08%)p 3.53( 77.92%) 0.0000 -0.0149 0.4697 0.0150 -0.2765 -0.0206 -0.8332 0.0035 0.0891 36. (0.00015) RY*( 3) O 3 s( 23.05%)p 3.34( 76.95%) 0.0000 -0.0153 0.4798 0.0162 0.8241 -0.0203 0.0300 0.0038 0.2980 37. (0.00003) RY*( 4) O 3 s( 53.86%)p 0.86( 46.14%) 38. (0.16440) 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 0.0239 0.0086 0.0000 -0.0821 -0.0118 0.0000 0.2220 0.0042 0.1965 0.0034 -0.1716 -0.0009 0.2396 -0.0024 0.0893 0.0006 0.0640 0.0106 ( 66.71%) -0.8168* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 -0.0983 0.0085 -0.0895 -0.0081 -0.1166 -0.0211 0.9749 0.1330 39. (0.02253) 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 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 26.38%) -0.5136* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 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 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 29.88%) -0.5466* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 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 43.7 299.7 -- -- -- 171.3 54.6 40.7 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 89.8 308.5 6.9 103.4 126.5 6.4 18. LP ( 1) C 2 -- -- 77.7 130.4 -- -- -- -- 19. LP ( 1) O 3 -- -- 85.6 307.9 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.8 168.8 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.3 54.6 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 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.49 2.73 0.051 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.36 2.73 0.043 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 1.37 10.43 0.154 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 16.00 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 / 21. RY*( 1)Cu 1 0.25 0.78 0.018 18. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.51 0.67 0.024 18. LP ( 1) C 2 / 27. RY*( 7)Cu 1 0.46 1.19 0.030 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 3.46 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 / 21. RY*( 1)Cu 1 0.46 0.38 0.041 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.38 0.31 0.034 38. BD*( 1)Cu 1 - C 2 / 24. RY*( 4)Cu 1 0.48 0.27 0.035 38. BD*( 1)Cu 1 - C 2 / 27. RY*( 7)Cu 1 0.58 0.79 0.067 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 -0.27503 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 -4.30815 38(g),40(v) 5. CR ( 2)Cu 1 0.99982 -2.82907 6. CR ( 3)Cu 1 0.99965 -2.83006 38(g) 7. CR ( 4)Cu 1 0.99966 -2.82756 38(g) 8. CR ( 1) C 2 0.99988 -10.23384 15(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 -0.30125 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 0.19555 16. LP*( 7)Cu 1 0.00102 0.62537 17. LP*( 8)Cu 1 0.00030 0.68510 18. LP ( 1) C 2 0.96505 -0.49016 15(v),16(v),38(g),24(v) 27(v),21(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 0.28761 22. RY*( 2)Cu 1 0.00004 0.21796 23. RY*( 3)Cu 1 0.00000 0.53534 24. RY*( 4)Cu 1 0.00000 0.17747 25. RY*( 5)Cu 1 0.00000 0.81009 26. RY*( 6)Cu 1 0.00000 0.65796 27. RY*( 7)Cu 1 0.00000 0.69706 28. RY*( 8)Cu 1 0.00000 0.79989 29. RY*( 9)Cu 1 0.00000 0.47433 30. RY*( 1) C 2 0.00950 0.41285 31. RY*( 2) C 2 0.00455 0.36451 32. RY*( 3) C 2 0.00076 0.30484 33. RY*( 4) C 2 0.00008 1.19258 34. RY*( 1) O 3 0.00140 0.70438 35. RY*( 2) O 3 0.00015 0.88227 36. RY*( 3) O 3 0.00015 0.89093 37. RY*( 4) O 3 0.00003 1.15011 38. BD*( 1)Cu 1 - C 2 0.16440 -0.09528 15(g),16(g),17(g),27(g) 24(g),21(g),22(g),34(v) 33(g),40(g) 39. BD*( 1) C 2 - O 3 0.02253 -0.04206 40. BD*( 2) C 2 - O 3 0.00195 0.55316 ------------------------------- Total Lewis 21.75503 ( 98.8865%) Valence non-Lewis 0.22828 ( 1.0376%) 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 6 5 7 3 19 18 2 Sorting of NBOs: 20 14 11 10 13 12 1 38 39 24 Sorting of NBOs: 15 22 21 32 31 30 29 23 40 16 Sorting of NBOs: 26 17 27 34 28 25 35 36 37 33 Reordering of NBOs for storage: 9 8 4 6 5 7 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 24 22 21 32 31 30 29 Reordering of NBOs for storage: 23 26 27 34 28 25 35 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 -0.09866 3 Cu 1 S Ryd( 5S) 0.00154 0.94537 4 Cu 1 px Cor( 3p) 0.99983 -2.82828 5 Cu 1 px Val( 4p) 0.00188 0.03469 6 Cu 1 px Ryd( 5p) 0.00013 0.11709 7 Cu 1 py Cor( 3p) 0.99968 -2.82945 8 Cu 1 py Val( 4p) 0.00531 0.05527 9 Cu 1 py Ryd( 5p) 0.00018 0.20376 10 Cu 1 pz Cor( 3p) 0.99968 -2.82790 11 Cu 1 pz Val( 4p) 0.00871 0.08116 12 Cu 1 pz Ryd( 5p) 0.00017 0.27694 13 Cu 1 dxy Val( 3d) 0.98996 -0.30118 14 Cu 1 dxy Ryd( 4d) 0.00003 0.86394 15 Cu 1 dxz Val( 3d) 0.98373 -0.29880 16 Cu 1 dxz Ryd( 4d) 0.00006 0.90584 17 Cu 1 dyz Val( 3d) 0.97773 -0.29981 18 Cu 1 dyz Ryd( 4d) 0.00015 1.03800 19 Cu 1 dx2y2 Val( 3d) 0.98966 -0.30084 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.83469 21 Cu 1 dz2 Val( 3d) 0.98582 -0.29913 22 Cu 1 dz2 Ryd( 4d) 0.00006 0.92690 23 C 2 S Cor( 1S) 0.99981 -10.22940 24 C 2 S Val( 2S) 0.73187 -0.44869 25 C 2 S Ryd( 3S) 0.01137 0.90478 26 C 2 px Val( 2p) 0.32293 -0.10097 27 C 2 px Ryd( 3p) 0.00288 0.38508 28 C 2 py Val( 2p) 0.37081 -0.07226 29 C 2 py Ryd( 3p) 0.00465 0.51139 30 C 2 pz Val( 2p) 0.29713 -0.15107 31 C 2 pz Ryd( 3p) 0.00077 0.54263 32 O 3 S Cor( 1S) 0.99994 -19.00686 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) 0.76995 -0.37202 36 O 3 px Ryd( 3p) 0.00038 0.66046 37 O 3 py Val( 2p) 0.78968 -0.39110 38 O 3 py Ryd( 3p) 0.00045 0.64980 39 O 3 pz Val( 2p) 0.74561 -0.33978 40 O 3 pz Ryd( 3p) 0.00045 0.71323 [ 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 0.42309 8.99815 5.07641 0.00236 14.07691 C 2 0.25777 0.99981 1.72275 0.01967 2.74223 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 0.6764 3. O -0.0043 0.6764 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 0.7118 -0.2470 2. C 0.7118 0.0000 1.4626 3. O -0.2470 1.4626 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4648 2. C 2.1744 3. O 1.2156 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 5.99788 ( 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 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 87.99%) 0.9380* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 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 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 74.24%) 0.8616* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 3. (0.99968) BD ( 2) C 2 - O 3 ( 26.25%) 0.5124* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 73.75%) 0.8588* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 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 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 69.52%) 0.8338* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 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 -0.0008 0.0000 0.0006 0.0000 -0.0008 0.0000 -0.0003 0.0000 -0.0006 0.0000 6. (0.99983) 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 -0.0005 0.0000 0.0006 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 7. (0.99968) CR ( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0005 0.0000 0.0005 0.0000 8. (0.99968) CR ( 4)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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99981) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 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 -0.0001 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0003 0.0000 0.0000 0.0026 -0.0004 0.0000 0.0016 -0.0003 0.0000 0.0002 0.0000 0.1740 -0.0006 0.4787 -0.0034 0.4416 -0.0029 -0.7291 0.0034 0.1181 -0.0008 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 0.0016 -0.0002 0.0000 -0.0022 0.0002 0.0000 -0.0017 0.0004 0.7596 -0.0037 0.4008 -0.0024 -0.3063 0.0019 0.2009 -0.0009 -0.3579 0.0030 13. (0.99913) LP ( 3)Cu 1 s( 2.62%)p 0.05( 0.12%)d37.16( 97.26%) 0.0003 0.1616 0.0074 0.0000 0.0083 0.0009 -0.0001 -0.0170 -0.0027 0.0001 0.0280 0.0071 0.0203 0.0007 -0.2517 -0.0003 0.6232 -0.0005 0.1014 0.0001 -0.7143 0.0024 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 0.0007 0.0026 0.0051 -0.0009 -0.0088 -0.0059 0.0003 0.0239 -0.0025 0.5724 0.0005 -0.3900 0.0003 0.4052 0.0000 0.2154 0.0001 0.5525 -0.0005 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 -0.0005 0.0084 -0.0072 -0.0004 0.0067 -0.0058 -0.0001 0.0016 -0.0014 -0.2505 0.0000 0.6246 -0.0004 0.3762 -0.0004 0.6085 0.0006 0.1873 -0.0002 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 0.5209 0.1251 0.0000 -0.6138 -0.1952 0.0000 -0.1715 0.1624 -0.0039 0.1064 0.0012 -0.1136 -0.0030 0.1860 -0.0014 0.0569 0.0013 -0.0371 17. (0.00055) LP*( 7)Cu 1 s( 11.74%)p 5.38( 63.23%)d 2.13( 25.02%) 0.0000 -0.1995 0.2786 0.0000 -0.0358 0.0753 0.0000 -0.1346 -0.1169 0.0000 0.7646 0.0952 -0.0047 -0.0620 0.0036 0.1917 -0.0016 -0.3680 -0.0016 -0.0754 -0.0100 0.2615 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 0.3803 0.0078 -0.5003 -0.0099 0.0968 0.0007 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%)p19.47( 84.08%)d 2.69( 11.60%) 22. (0.00000) RY*( 3)Cu 1 s( 0.22%)p99.99( 99.12%)d 2.95( 0.66%) 23. (0.00000) RY*( 4)Cu 1 s( 32.57%)p 2.03( 66.21%)d 0.04( 1.22%) 24. (0.00000) RY*( 5)Cu 1 s( 0.10%)p13.75( 1.41%)d99.99( 98.49%) 25. (0.00000) RY*( 6)Cu 1 s( 2.67%)p 4.81( 12.86%)d31.59( 84.47%) 26. (0.00000) RY*( 7)Cu 1 s( 7.45%)p 2.70( 20.11%)d 9.72( 72.43%) 27. (0.00000) RY*( 8)Cu 1 s( 0.05%)p21.84( 1.09%)d99.99( 98.86%) 28. (0.00000) RY*( 9)Cu 1 s( 2.25%)p 4.06( 9.14%)d39.39( 88.62%) 29. (0.00600) RY*( 1) C 2 s( 36.76%)p 1.72( 63.24%) 0.0000 -0.0922 0.5992 -0.0906 -0.4646 0.1203 0.6136 -0.0275 -0.1287 30. (0.00062) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0206 0.7737 0.0164 0.6162 0.0039 0.1448 31. (0.00045) RY*( 3) C 2 s( 4.47%)p21.35( 95.53%) 0.0000 -0.0094 0.2113 -0.0055 0.3067 0.0113 -0.1707 -0.0183 -0.9119 32. (0.00009) RY*( 4) C 2 s( 56.71%)p 0.76( 43.29%) 33. (0.00061) RY*( 1) O 3 s( 12.09%)p 7.27( 87.91%) 0.0000 -0.0103 0.3476 0.0093 0.3584 -0.0133 -0.2557 0.0070 -0.8276 34. (0.00013) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0012 0.7740 -0.0009 0.6164 -0.0002 0.1448 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 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 12.01%) -0.3466* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 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 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 25.76%) -0.5076* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 39. (0.01978) BD*( 2) C 2 - O 3 ( 73.75%) 0.8588* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 26.25%) -0.5124* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 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 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 30.48%) -0.5521* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 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 43.7 299.7 -- -- -- 114.4 124.7 22.3 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 150.0 323.2 68.2 167.6 86.9 73.6 4. BD ( 3) C 2 - O 3 82.9 307.5 51.4 301.8 32.0 68.6 131.8 28.8 19. LP ( 1) O 3 -- -- 81.4 307.3 -- -- -- -- 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 0.34 2.91 0.040 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 -0.51467 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 -0.55809 4. BD ( 3) C 2 - O 3 0.99858 -1.09263 29(g),16(v) 5. CR ( 1)Cu 1 0.99895 -4.30724 40(v),39(v) 6. CR ( 2)Cu 1 0.99983 -2.82827 7. CR ( 3)Cu 1 0.99968 -2.82944 8. CR ( 4)Cu 1 0.99968 -2.82790 37(g) 9. CR ( 1) C 2 0.99981 -10.22936 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00767 29(v) 11. LP ( 1)Cu 1 1.00000 -0.29878 12. LP ( 2)Cu 1 1.00000 -0.29883 13. LP ( 3)Cu 1 0.99913 -0.30244 14. LP ( 4)Cu 1 0.97888 -0.30160 39(v) 15. LP ( 5)Cu 1 0.97728 -0.30029 38(v) 16. LP*( 6)Cu 1 0.00119 0.50561 17. LP*( 7)Cu 1 0.00055 0.31894 18. LP*( 8)Cu 1 0.00010 0.58695 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 0.08724 23. RY*( 4)Cu 1 0.00000 0.10340 24. RY*( 5)Cu 1 0.00000 0.84020 25. RY*( 6)Cu 1 0.00000 0.83217 26. RY*( 7)Cu 1 0.00000 0.92244 27. RY*( 8)Cu 1 0.00000 0.81954 28. RY*( 9)Cu 1 0.00000 0.90778 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 0.34450 32. RY*( 4) C 2 0.00009 1.27470 33. RY*( 1) O 3 0.00061 0.81452 34. RY*( 2) O 3 0.00013 0.68575 35. RY*( 3) O 3 0.00007 0.79230 36. RY*( 4) O 3 0.00001 1.34984 37. BD*( 1)Cu 1 - C 2 0.00298 0.08223 38. BD*( 1) C 2 - O 3 0.02205 -0.03495 39. BD*( 2) C 2 - O 3 0.01978 0.05988 40. BD*( 3) C 2 - O 3 0.01180 0.46042 ------------------------------- 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 7 6 8 4 19 3 1 Sorting of NBOs: 2 13 14 15 12 11 38 20 39 37 Sorting of NBOs: 22 23 21 30 17 31 29 40 16 18 Sorting of NBOs: 34 35 33 27 25 24 28 26 32 36 Reordering of NBOs for storage: 10 9 5 7 6 8 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 23 21 30 31 29 Reordering of NBOs for storage: 34 35 33 27 25 24 28 26 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 Sun May 11 06:43:51 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\11-May-20 08\0\\#p opt b3lyp/lanl2dz nosymm geom=connectivity pop=(nboread,saven bos)\\CuCO1\\0,2\Cu,-1.15727233,4.55429741,-3.36097668\C,-0.48634333,3 .37902641,-1.94432168\O,0.22827467,2.44745341,-1.79867768\\Version=IA6 4L-G03RevE.01\HF=-309.4198623\S2=0.754619\S2-1=0.\S2A=0.750006\RMSD=2. 589e-09\RMSF=4.023e-05\Thermal=0.\Dipole=-0.2758629,0.3480184,-0.00674 61\PG=CS [SG(C1Cu1O1)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 28.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Sun May 11 06:43:52 2008.