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/357252/Gau-7520.inp -scrdir=/scratch/batch/357252/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 7521. 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 3-Jun-2008 ****************************************** %chk=Cu1CONBOm7.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Tue Jun 3 22:50:09 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm7 ---------- Symbolic Z-matrix: Charge = -7 Multiplicity = 1 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 2.0491 R2 1.2251 A1 129.6399 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 Tue Jun 3 22:50:09 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) 2.0491 estimate D2E/DX2 ! ! R2 R(2,3) 1.2251 estimate D2E/DX2 ! ! A1 A(1,2,3) 129.6399 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 Tue Jun 3 22:50:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.049100 3 8 0 0.943412 0.000000 2.830665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049100 0.000000 3 O 2.983738 1.225100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.2512733 3.8038819 3.6998260 Leave Link 202 at Tue Jun 3 22:50:10 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 77.1315303571 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 Tue Jun 3 22:50:10 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= 1084. 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 Tue Jun 3 22:50:11 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:50:12 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= -174.943111495105 Leave Link 401 at Tue Jun 3 22:50:12 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -303.262391857012 DIIS: error= 1.65D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -303.262391857012 IErMin= 1 ErrMin= 1.65D-01 ErrMax= 1.65D-01 EMaxC= 1.00D-01 BMatC= 1.66D+00 BMatP= 1.66D+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= -0.001 Goal= None Shift= 0.000 GapD= -0.001 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.96D-01 MaxDP=3.75D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -304.184621651227 Delta-E= -0.922229794215 Rises=F Damp=T DIIS: error= 9.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -304.184621651227 IErMin= 2 ErrMin= 9.07D-02 ErrMax= 9.07D-02 EMaxC= 1.00D-01 BMatC= 5.04D-01 BMatP= 1.66D+00 IDIUse=3 WtCom= 9.26D-02 WtEn= 9.07D-01 Coeff-Com: -0.735D+00 0.174D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.681D-01 0.107D+01 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=2.10D-01 MaxDP=2.76D+00 DE=-9.22D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -294.088462112917 Delta-E= 10.096159538310 Rises=F Damp=F DIIS: error= 2.78D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -304.184621651227 IErMin= 2 ErrMin= 9.07D-02 ErrMax= 2.78D-01 EMaxC= 1.00D-01 BMatC= 3.97D+00 BMatP= 5.04D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.815D+00 0.185D+00 Coeff: 0.000D+00 0.815D+00 0.185D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.64D-01 MaxDP=2.27D+00 DE= 1.01D+01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.051167552895 Delta-E= -11.962705439978 Rises=F Damp=F DIIS: error= 9.08D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.051167552895 IErMin= 2 ErrMin= 9.07D-02 ErrMax= 9.08D-02 EMaxC= 1.00D-01 BMatC= 5.40D-01 BMatP= 5.04D-01 IDIUse=3 WtCom= 9.16D-02 WtEn= 9.08D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.225D+00 0.807D+00 0.870D-01 0.330D+00 Coeff-En: 0.191D+00 0.283D-02 0.000D+00 0.806D+00 Coeff: 0.153D+00 0.765D-01 0.796D-02 0.763D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=7.17D-02 MaxDP=1.11D+00 DE=-1.20D+01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -304.722526377956 Delta-E= 1.328641174940 Rises=F Damp=F DIIS: error= 2.19D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -306.051167552895 IErMin= 2 ErrMin= 9.07D-02 ErrMax= 2.19D-01 EMaxC= 1.00D-01 BMatC= 2.13D+00 BMatP= 5.04D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.892D-01 0.000D+00 0.000D+00 0.666D+00 0.245D+00 Coeff: 0.892D-01 0.000D+00 0.000D+00 0.666D+00 0.245D+00 Gap= -0.055 Goal= None Shift= 0.000 RMSDP=4.20D-02 MaxDP=6.15D-01 DE= 1.33D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.495059551030 Delta-E= -1.772533173074 Rises=F Damp=F DIIS: error= 5.36D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.495059551030 IErMin= 6 ErrMin= 5.36D-02 ErrMax= 5.36D-02 EMaxC= 1.00D-01 BMatC= 1.96D-01 BMatP= 5.04D-01 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.169D+00 0.256D+00 0.114D-01 0.314D+00 0.137D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.288D+00 0.729D-01 0.639D+00 Coeff: -0.785D-01 0.119D+00 0.530D-02 0.300D+00 0.103D+00 0.552D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.52D-02 MaxDP=4.95D-01 DE=-1.77D+00 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.583455655091 Delta-E= -0.088396104061 Rises=F Damp=F DIIS: error= 3.88D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -306.583455655091 IErMin= 7 ErrMin= 3.88D-02 ErrMax= 3.88D-02 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.96D-01 IDIUse=3 WtCom= 6.12D-01 WtEn= 3.88D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.246D+00 0.386D+00-0.389D-02 0.859D-01-0.557D-02 0.342D+00 Coeff-Com: 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.615D-02 0.000D+00 0.427D+00 Coeff-En: 0.566D+00 Coeff: -0.150D+00 0.236D+00-0.238D-02 0.550D-01-0.341D-02 0.375D+00 Coeff: 0.490D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.47D-02 MaxDP=1.23D-01 DE=-8.84D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.776891449003 Delta-E= -0.193435793912 Rises=F Damp=F DIIS: error= 8.83D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.776891449003 IErMin= 8 ErrMin= 8.83D-03 ErrMax= 8.83D-03 EMaxC= 1.00D-01 BMatC= 7.72D-03 BMatP= 1.28D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-02 Coeff-Com: -0.857D-02-0.782D-02-0.149D-02-0.165D-01 0.415D-01 0.106D+00 Coeff-Com: -0.220D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.463D-01 Coeff-En: 0.000D+00 0.954D+00 Coeff: -0.781D-02-0.713D-02-0.136D-02-0.151D-01 0.379D-01 0.101D+00 Coeff: -0.200D+00 0.109D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.94D-03 MaxDP=1.68D-01 DE=-1.93D-01 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.784605314947 Delta-E= -0.007713865943 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.784605314947 IErMin= 8 ErrMin= 8.83D-03 ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 7.72D-03 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-02 Coeff-Com: 0.275D-01-0.454D-01-0.803D-04-0.195D-01 0.914D-02 0.188D-01 Coeff-Com: -0.180D-01 0.525D+00 0.503D+00 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 0.379D+00 0.621D+00 Coeff: 0.251D-01-0.414D-01-0.732D-04-0.177D-01 0.834D-02 0.171D-01 Coeff: -0.165D-01 0.512D+00 0.513D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=2.73D-02 DE=-7.71D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.786782729141 Delta-E= -0.002177414194 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.786782729141 IErMin= 8 ErrMin= 8.83D-03 ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 6.47D-03 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-02 Coeff-Com: 0.273D-01-0.447D-01-0.100D-03-0.168D-01 0.982D-02 0.916D-02 Coeff-Com: -0.187D-01 0.541D+00 0.806D+00-0.313D+00 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 0.311D+00 0.000D+00 0.689D+00 Coeff: 0.248D-01-0.407D-01-0.915D-04-0.153D-01 0.896D-02 0.835D-02 Coeff: -0.171D-01 0.521D+00 0.735D+00-0.225D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.99D-03 DE=-2.18D-03 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -306.786713409058 Delta-E= 0.000069320083 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -306.786782729141 IErMin= 8 ErrMin= 8.83D-03 ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.71D-03 BMatP= 5.83D-03 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-02 Coeff-Com: 0.151D-01-0.228D-01-0.214D-03-0.129D-01 0.806D-02-0.218D-01 Coeff-Com: -0.804D-02 0.513D+00 0.518D+00-0.973D+01 0.975D+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 0.315D+00 0.000D+00 0.000D+00 0.685D+00 Coeff: 0.138D-01-0.208D-01-0.195D-03-0.117D-01 0.735D-02-0.199D-01 Coeff: -0.733D-02 0.495D+00 0.472D+00-0.887D+01 0.895D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=1.22D-02 DE= 6.93D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -306.791079604575 Delta-E= -0.004366195517 Rises=F Damp=F DIIS: error= 6.14D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -306.791079604575 IErMin=12 ErrMin= 6.14D-03 ErrMax= 6.14D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 5.71D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.14D-02 Coeff-Com: 0.168D-02-0.187D-02-0.155D-03-0.308D-02 0.122D-02-0.134D-02 Coeff-Com: 0.247D-02 0.724D-01-0.318D+00-0.211D+01 0.169D+01 0.167D+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 0.112D+00 0.000D+00 0.000D+00 0.000D+00 0.888D+00 Coeff: 0.158D-02-0.175D-02-0.146D-03-0.289D-02 0.114D-02-0.126D-02 Coeff: 0.232D-02 0.749D-01-0.298D+00-0.198D+01 0.159D+01 0.162D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=1.34D-02 DE=-4.37D-03 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -306.792770569320 Delta-E= -0.001690964745 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -306.792770569320 IErMin=13 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: 0.110D-02-0.165D-02 0.204D-04 0.220D-04-0.277D-03 0.375D-03 Coeff-Com: -0.509D-04 0.426D-02-0.428D-02 0.485D+00-0.614D+00 0.365D+00 Coeff-Com: 0.765D+00 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 0.000D+00 0.000D+00 0.219D-01 Coeff-En: 0.978D+00 Coeff: 0.109D-02-0.163D-02 0.202D-04 0.218D-04-0.275D-03 0.372D-03 Coeff: -0.505D-04 0.423D-02-0.425D-02 0.481D+00-0.610D+00 0.362D+00 Coeff: 0.767D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=3.45D-03 DE=-1.69D-03 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -306.792795083117 Delta-E= -0.000024513796 Rises=F Damp=F DIIS: error= 5.32D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -306.792795083117 IErMin=14 ErrMin= 5.32D-04 ErrMax= 5.32D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 Coeff-Com: 0.758D-04-0.818D-04 0.499D-05-0.317D-04-0.463D-04 0.319D-03 Coeff-Com: 0.967D-03-0.319D-02-0.138D-01-0.914D-01 0.823D-01-0.559D-01 Coeff-Com: -0.696D-01 0.115D+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 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.311D+00 0.689D+00 Coeff: 0.754D-04-0.814D-04 0.497D-05-0.315D-04-0.460D-04 0.317D-03 Coeff: 0.962D-03-0.317D-02-0.137D-01-0.909D-01 0.818D-01-0.556D-01 Coeff: -0.676D-01 0.115D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=8.05D-04 DE=-2.45D-05 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -306.792806785528 Delta-E= -0.000011702412 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -306.792806785528 IErMin=15 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 9.97D-09 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04 0.627D-04-0.899D-06-0.970D-05 0.596D-05-0.340D-05 Coeff-Com: 0.131D-03-0.975D-03 0.113D-02-0.114D-01 0.162D-01-0.204D-01 Coeff-Com: -0.281D-01 0.320D-01 0.101D+01 Coeff: -0.497D-04 0.627D-04-0.899D-06-0.970D-05 0.596D-05-0.340D-05 Coeff: 0.131D-03-0.975D-03 0.113D-02-0.114D-01 0.162D-01-0.204D-01 Coeff: -0.281D-01 0.320D-01 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.00D-04 DE=-1.17D-05 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -306.792806800137 Delta-E= -0.000000014609 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -306.792806800137 IErMin=16 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-04 0.340D-04-0.329D-07-0.153D-06 0.762D-06-0.720D-06 Coeff-Com: -0.496D-04 0.145D-03 0.642D-03 0.194D-01-0.171D-01-0.792D-03 Coeff-Com: 0.263D-02-0.443D-01 0.573D-01 0.982D+00 Coeff: -0.239D-04 0.340D-04-0.329D-07-0.153D-06 0.762D-06-0.720D-06 Coeff: -0.496D-04 0.145D-03 0.642D-03 0.194D-01-0.171D-01-0.792D-03 Coeff: 0.263D-02-0.443D-01 0.573D-01 0.982D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=4.16D-05 DE=-1.46D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -306.792806802619 Delta-E= -0.000000002482 Rises=F Damp=F DIIS: error= 9.22D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -306.792806802619 IErMin=17 ErrMin= 9.22D-06 ErrMax= 9.22D-06 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-06 0.142D-05 0.574D-07 0.367D-06-0.474D-06 0.246D-06 Coeff-Com: 0.338D-05-0.281D-04-0.237D-03-0.869D-03 0.118D-02-0.110D-03 Coeff-Com: -0.124D-02 0.161D-01-0.635D-01-0.156D+00 0.120D+01 Coeff: -0.899D-06 0.142D-05 0.574D-07 0.367D-06-0.474D-06 0.246D-06 Coeff: 0.338D-05-0.281D-04-0.237D-03-0.869D-03 0.118D-02-0.110D-03 Coeff: -0.124D-02 0.161D-01-0.635D-01-0.156D+00 0.120D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.93D-05 DE=-2.48D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -306.792806805674 Delta-E= -0.000000003055 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -306.792806805674 IErMin=18 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-07-0.266D-07 0.580D-09 0.904D-08 0.267D-07-0.120D-06 Coeff-Com: 0.589D-06-0.407D-05 0.122D-04 0.143D-03-0.174D-03-0.622D-05 Coeff-Com: 0.379D-04 0.208D-03 0.179D-02-0.106D-01-0.217D-01 0.103D+01 Coeff: 0.358D-07-0.266D-07 0.580D-09 0.904D-08 0.267D-07-0.120D-06 Coeff: 0.589D-06-0.407D-05 0.122D-04 0.143D-03-0.174D-03-0.622D-05 Coeff: 0.379D-04 0.208D-03 0.179D-02-0.106D-01-0.217D-01 0.103D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=3.52D-07 DE=-3.05D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -306.792806805675 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -306.792806805675 IErMin=19 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-07-0.377D-07-0.392D-09 0.775D-08 0.954D-09-0.276D-07 Coeff-Com: -0.423D-07 0.480D-06 0.852D-05 0.324D-04-0.403D-04-0.674D-05 Coeff-Com: 0.331D-04-0.395D-03 0.152D-02 0.265D-02-0.281D-01-0.234D-01 Coeff-Com: 0.105D+01 Coeff: 0.258D-07-0.377D-07-0.392D-09 0.775D-08 0.954D-09-0.276D-07 Coeff: -0.423D-07 0.480D-06 0.852D-05 0.324D-04-0.403D-04-0.674D-05 Coeff: 0.331D-04-0.395D-03 0.152D-02 0.265D-02-0.281D-01-0.234D-01 Coeff: 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=8.19D-08 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.792806806 A.U. after 19 cycles Convg = 0.9377D-08 -V/T = 2.2757 S**2 = 0.0000 KE= 2.404834935161D+02 PE=-9.336947117733D+02 EE= 3.092868810945D+02 Leave Link 502 at Tue Jun 3 22:50:15 2008, MaxMem= 1468006400 cpu: 5.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.23885 -9.32142 -3.29806 -1.81290 -1.80164 Alpha occ. eigenvalues -- -1.79904 -0.13964 0.40491 0.53026 0.53380 Alpha occ. eigenvalues -- 0.57894 0.72011 0.72025 0.72864 0.72952 Alpha occ. eigenvalues -- 0.73145 0.75062 0.75166 0.75406 0.83091 Alpha virt. eigenvalues -- 0.90025 0.91251 1.00987 1.04245 1.04456 Alpha virt. eigenvalues -- 1.13800 1.24031 1.26847 1.43445 1.54422 Alpha virt. eigenvalues -- 1.56715 1.62315 1.66284 1.81108 1.81182 Alpha virt. eigenvalues -- 1.86937 1.89895 2.00910 2.60431 2.89400 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.23885 -9.32142 -3.29806 -1.81290 -1.80164 1 1 Cu 1S 0.00013 0.00081 1.00185 -0.00457 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5PZ -0.00548 0.00000 0.02232 -0.04945 -0.05166 26 27 28 29 30 26 4PX 0.58951 27 4PY 0.00000 0.24308 28 4PZ 0.04078 0.00000 0.46715 29 5PX 0.13437 0.00000 -0.10152 0.11712 30 5PY 0.00000 0.06812 0.00000 0.00000 0.03159 31 5PZ -0.17500 0.00000 0.02856 -0.04534 0.00000 32 3 O 1S -0.05587 0.00000 -0.04444 -0.00606 0.00000 33 2S 0.13229 0.00000 0.09903 0.02201 0.00000 34 3S 0.07112 0.00000 0.05964 0.02996 0.00000 35 4PX -0.26754 0.00000 -0.38215 -0.01464 0.00000 36 4PY 0.00000 0.40514 0.00000 0.00000 0.09440 37 4PZ -0.37395 0.00000 -0.05267 0.07750 0.00000 38 5PX -0.12344 0.00000 -0.10643 -0.04330 0.00000 39 5PY 0.00000 0.18891 0.00000 0.00000 0.04195 40 5PZ -0.10153 0.00000 -0.01381 0.05532 0.00000 31 32 33 34 35 31 5PZ 0.27339 32 3 O 1S -0.00698 2.11617 33 2S 0.02144 -0.25058 0.57629 34 3S 0.02156 -0.24423 0.51237 0.50622 35 4PX 0.05125 -0.02322 0.04136 0.16180 0.90282 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.13836 -0.01405 0.02264 0.09190 -0.06414 38 5PX 0.09283 -0.03908 0.09007 0.11805 0.39297 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.04582 -0.03263 0.07396 0.08167 -0.10252 36 37 38 39 40 36 4PY 0.79812 37 4PZ 0.00000 0.84989 38 5PX 0.00000 -0.10576 0.22227 39 5PY 0.39132 0.00000 0.00000 0.19454 40 5PZ 0.00000 0.37838 -0.07522 0.00000 0.18816 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.01219 2 2S -0.00031 0.36071 3 3S -0.00292 0.38499 0.87674 4 4PX 0.00000 0.00000 0.00000 1.99238 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99188 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00271 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00306 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00090 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00078 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 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0.00000 25 3S -0.00274 0.00000 0.00000 0.14418 0.00000 26 4PX 0.00000 0.00741 0.00000 0.00000 -0.00167 27 4PY 0.00000 0.00000 -0.00151 0.00000 0.00000 28 4PZ -0.00100 0.00000 0.00000 0.00652 0.00000 29 5PX 0.00000 0.03241 0.00000 0.00000 -0.07133 30 5PY 0.00000 0.00000 0.01775 0.00000 0.00000 31 5PZ 0.00238 0.00000 0.00000 -0.10158 0.00000 32 3 O 1S 0.00000 -0.00002 0.00000 -0.00020 0.00014 33 2S 0.00000 0.00044 0.00000 0.00316 -0.00242 34 3S 0.00001 0.00043 0.00000 0.00214 -0.00389 35 4PX 0.00000 -0.00016 0.00000 -0.00279 -0.00078 36 4PY 0.00000 0.00000 0.00072 0.00000 0.00000 37 4PZ 0.00000 0.00122 0.00000 -0.00420 -0.00049 38 5PX 0.00008 0.00121 0.00000 -0.02308 -0.01352 39 5PY 0.00000 0.00000 0.00347 0.00000 0.00000 40 5PZ -0.00016 0.00077 0.00000 -0.00403 0.00059 11 12 13 14 15 11 6PY 2.89467 12 6PZ 0.00000 3.66077 13 7D 0 0.00000 0.00000 1.40062 14 7D+1 0.00000 0.00000 0.00000 1.52122 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.46874 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.13263 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14535 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14300 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00186 0.00000 0.00000 0.00000 24 2S 0.00000 -0.02321 -0.00010 0.00000 0.00000 25 3S 0.00000 -0.13559 0.00139 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00014 0.00000 27 4PY 0.00319 0.00000 0.00000 0.00000 0.00111 28 4PZ 0.00000 -0.00111 0.00557 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00198 0.00000 30 5PY -0.04421 0.00000 0.00000 0.00000 0.00302 31 5PZ 0.00000 -0.13452 0.00247 0.00000 0.00000 32 3 O 1S 0.00000 0.00076 0.00000 0.00000 0.00000 33 2S 0.00000 -0.01188 0.00000 0.00000 0.00000 34 3S 0.00000 -0.01799 0.00003 -0.00004 0.00000 35 4PX 0.00000 0.00094 0.00000 0.00000 0.00000 36 4PY -0.00311 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00022 0.00000 0.00000 0.00000 38 5PX 0.00000 0.01884 0.00024 0.00000 0.00000 39 5PY -0.01413 0.00000 0.00000 0.00000 -0.00016 40 5PZ 0.00000 -0.00016 -0.00067 -0.00021 0.00000 16 17 18 19 20 16 7D+2 1.53954 17 7D-2 0.00000 1.53973 18 8D 0 0.00000 0.00000 0.14527 19 8D+1 0.00000 0.00000 0.00000 0.15680 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15701 21 8D+2 0.14883 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14886 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00024 0.00000 0.00000 24 2S 0.00000 0.00000 0.00235 0.00000 0.00000 25 3S 0.00000 0.00000 0.00585 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00193 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00690 28 4PZ 0.00000 0.00000 0.01834 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00756 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.01114 31 5PZ 0.00000 0.00000 0.00228 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00005 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00055 -0.00093 0.00000 35 4PX 0.00000 0.00000 0.00030 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00011 37 4PZ 0.00000 0.00000 -0.00073 -0.00014 0.00000 38 5PX 0.00000 0.00000 0.00194 0.00001 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00169 40 5PZ 0.00001 0.00000 -0.00537 -0.00114 0.00000 21 22 23 24 25 21 8D+2 0.16226 22 8D-2 0.00000 0.16228 23 2 C 1S 0.00000 0.00000 2.09638 24 2S 0.00000 0.00000 -0.04975 0.48728 25 3S 0.00000 0.00000 -0.04485 0.38044 0.89433 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00022 0.00090 33 2S 0.00000 0.00000 -0.00016 0.00241 -0.01176 34 3S 0.00002 0.00000 0.00235 -0.04091 -0.05216 35 4PX 0.00000 0.00000 -0.00157 0.02807 -0.03374 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00178 0.02738 0.00511 38 5PX 0.00002 0.00000 0.00055 0.00027 -0.08385 39 5PY 0.00000 0.00006 0.00000 0.00000 0.00000 40 5PZ 0.00009 0.00000 -0.00220 0.01885 0.01789 26 27 28 29 30 26 4PX 0.58951 27 4PY 0.00000 0.24308 28 4PZ 0.00000 0.00000 0.46715 29 5PX 0.07240 0.00000 0.00000 0.11712 30 5PY 0.00000 0.03670 0.00000 0.00000 0.03159 31 5PZ 0.00000 0.00000 0.01539 0.00000 0.00000 32 3 O 1S -0.00266 0.00000 -0.00175 -0.00038 0.00000 33 2S 0.03413 0.00000 0.02116 0.00689 0.00000 34 3S 0.02291 0.00000 0.01591 0.01432 0.00000 35 4PX 0.03233 0.00000 0.08284 -0.00092 0.00000 36 4PY 0.00000 0.05706 0.00000 0.00000 0.01638 37 4PZ 0.08106 0.00000 0.00204 -0.00712 0.00000 38 5PX -0.00388 0.00000 0.02887 -0.01355 0.00000 39 5PY 0.00000 0.06780 0.00000 0.00000 0.02496 40 5PZ 0.02754 0.00000 -0.00185 -0.01293 0.00000 31 32 33 34 35 31 5PZ 0.27339 32 3 O 1S -0.00036 2.11617 33 2S 0.00556 -0.06840 0.57629 34 3S 0.00854 -0.04475 0.40512 0.50622 35 4PX -0.00471 0.00000 0.00000 0.00000 0.90282 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01348 0.00000 0.00000 0.00000 0.00000 38 5PX -0.02170 0.00000 0.00000 0.00000 0.19884 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01839 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79812 37 4PZ 0.00000 0.84989 38 5PX 0.00000 0.00000 0.22227 39 5PY 0.19801 0.00000 0.00000 0.19454 40 5PZ 0.00000 0.19146 0.00000 0.00000 0.18816 Gross orbital populations: 1 1 1 Cu 1S 2.00397 2 2S 0.70692 3 3S 1.00330 4 4PX 1.99549 5 4PY 1.99546 6 4PZ 1.99585 7 5PX -0.23082 8 5PY -0.25428 9 5PZ -0.14788 10 6PX 2.27298 11 6PY 2.27573 12 6PZ 2.28642 13 7D 0 1.54218 14 7D+1 1.66844 15 7D-1 1.61571 16 7D+2 1.68839 17 7D-2 1.68860 18 8D 0 0.30322 19 8D+1 0.30940 20 8D-1 0.31625 21 8D+2 0.31123 22 8D-2 0.31120 23 2 C 1S 1.99844 24 2S 0.87467 25 3S 0.81172 26 4PX 0.86108 27 4PY 0.41430 28 4PZ 0.71910 29 5PX 0.14604 30 5PY 0.09710 31 5PZ 0.03725 32 3 O 1S 1.99921 33 2S 0.96135 34 3S 0.81178 35 4PX 1.20411 36 4PY 1.06708 37 4PZ 1.14609 38 5PX 0.32591 39 5PY 0.47285 40 5PZ 0.39416 Condensed to atoms (all electrons): 1 2 3 1 Cu 26.222605 -0.446563 -0.118293 2 C -0.446563 6.020488 0.385783 3 O -0.118293 0.385783 8.115053 Mulliken atomic charges: 1 1 Cu -6.657749 2 C 0.040292 3 O -0.382543 Sum of Mulliken charges= -7.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -6.657749 2 C 0.040292 3 O -0.382543 Sum of Mulliken charges= -7.00000 Electronic spatial extent (au): = 822.5045 Charge= -7.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7339 Y= 0.0000 Z= 2.1005 Tot= 2.2250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.7591 YY= -208.5572 ZZ= -222.8822 XY= 0.0000 XZ= -3.8293 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6404 YY= 5.8423 ZZ= -8.4827 XY= 0.0000 XZ= -3.8293 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0550 YYY= 0.0000 ZZZ= -51.0460 XYY= -3.3787 XXY= 0.0000 XXZ= -18.1743 XZZ= -15.9332 YZZ= 0.0000 YYZ= -11.8855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2494.4991 YYYY= -2450.7960 ZZZZ= -3088.6215 XXXY= 0.0000 XXXZ= -48.1547 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -87.4156 ZZZY= 0.0000 XXYY= -824.0364 XXZZ= -934.8522 YYZZ= -909.3229 XXYZ= 0.0000 YYXZ= -14.9706 ZZXY= 0.0000 N-N= 7.713153035706D+01 E-N=-9.336947115575D+02 KE= 2.404834935161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.23885 29.12487 2 O -9.32142 15.97275 3 O -3.29806 2.68879 4 O -1.81290 5.08942 5 O -1.80164 5.09298 6 O -1.79904 5.09290 7 O -0.13964 2.76701 8 O 0.40491 2.39629 9 O 0.53026 1.94867 10 O 0.53380 1.91445 11 O 0.57894 1.93013 12 O 0.72011 9.09764 13 O 0.72025 8.97504 14 O 0.72864 8.87933 15 O 0.72952 9.34169 16 O 0.73145 8.03360 17 O 0.75062 0.09886 18 O 0.75166 0.61510 19 O 0.75406 0.12601 20 O 0.83091 1.05620 21 V 0.90025 1.78835 22 V 0.91251 1.92240 23 V 1.00987 0.54971 24 V 1.04245 0.62883 25 V 1.04456 0.61399 26 V 1.13800 1.32114 27 V 1.24031 1.77507 28 V 1.26847 1.45655 29 V 1.43445 2.13448 30 V 1.54422 2.01000 31 V 1.56715 3.91431 32 V 1.62315 2.86950 33 V 1.66284 2.95573 34 V 1.81108 4.31514 35 V 1.81182 4.29954 36 V 1.86937 4.27809 37 V 1.89895 4.25588 38 V 2.00910 4.42082 39 V 2.60431 3.98605 40 V 2.89400 1.69798 Total kinetic energy from orbitals= 2.404834935161D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 22:50:15 2008, MaxMem= 1468006400 cpu: 0.9 (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: Cu1CONBOm7 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99923 -3.26774 2 Cu 1 S Val( 4S) 1.52200 0.80308 3 Cu 1 S Ryd( 5S) 0.01551 1.60481 4 Cu 1 px Cor( 3p) 1.99991 -1.78605 5 Cu 1 px Val( 4p) 1.99221 0.74039 6 Cu 1 px Ryd( 5p) 0.00404 1.13241 7 Cu 1 py Cor( 3p) 1.99994 -1.78852 8 Cu 1 py Val( 4p) 1.99054 0.73804 9 Cu 1 py Ryd( 5p) 0.00163 1.07681 10 Cu 1 pz Cor( 3p) 1.99889 -1.79594 11 Cu 1 pz Val( 4p) 1.94653 0.73772 12 Cu 1 pz Ryd( 5p) 0.01596 1.95023 13 Cu 1 dxy Val( 3d) 1.99982 0.72934 14 Cu 1 dxy Ryd( 4d) 0.00002 1.81098 15 Cu 1 dxz Val( 3d) 1.98355 0.72268 16 Cu 1 dxz Ryd( 4d) 0.00007 1.90056 17 Cu 1 dyz Val( 3d) 1.93998 0.72560 18 Cu 1 dyz Ryd( 4d) 0.00001 1.85884 19 Cu 1 dx2y2 Val( 3d) 1.99965 0.72936 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 1.81270 21 Cu 1 dz2 Val( 3d) 1.87171 0.72930 22 Cu 1 dz2 Ryd( 4d) 0.00091 2.00347 23 C 2 S Cor( 1S) 1.99987 -9.22392 24 C 2 S Val( 2S) 1.65435 0.52730 25 C 2 S Ryd( 3S) 0.05261 1.55249 26 C 2 px Val( 2p) 0.96334 0.90496 27 C 2 px Ryd( 3p) 0.02445 1.26528 28 C 2 py Val( 2p) 0.48878 0.84088 29 C 2 py Ryd( 3p) 0.00340 1.23687 30 C 2 pz Val( 2p) 0.78279 0.86738 31 C 2 pz Ryd( 3p) 0.02149 1.42530 32 O 3 S Cor( 1S) 1.99987 -18.01261 33 O 3 S Val( 2S) 1.74900 -0.02237 34 O 3 S Ryd( 3S) 0.00407 2.50088 35 O 3 px Val( 2p) 1.70667 0.58366 36 O 3 px Ryd( 3p) 0.00793 1.60331 37 O 3 py Val( 2p) 1.57507 0.62596 38 O 3 py Ryd( 3p) 0.00081 1.60478 39 O 3 pz Val( 2p) 1.67932 0.59145 40 O 3 pz Ryd( 3p) 0.00402 1.60078 [ 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 -6.28215 17.99797 17.24599 0.03819 35.28215 C 2 0.00892 1.99987 3.88927 0.10194 5.99108 O 3 -0.72677 1.99987 6.71007 0.01683 8.72677 ======================================================================= * Total * -7.00000 21.99771 27.84532 0.15696 50.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99771 ( 99.9809% of 12) Valence 27.84532 ( 99.4476% of 28) Natural Minimal Basis 49.84304 ( 99.6861% of 50) Natural Rydberg Basis 0.15696 ( 0.3139% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.52)3d( 9.79)4p( 5.93)5S( 0.02)5p( 0.02) C 2 [core]2S( 1.65)2p( 2.23)3S( 0.05)3p( 0.05) O 3 [core]2S( 1.75)2p( 4.96)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.8727 0.2194 2. C 0.8727 0.0000 1.7981 3. O 0.2194 1.7981 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.0921 2. C 2.6709 3. O 2.0175 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2765 -0.0559 2. C 0.2765 0.0000 1.1583 3. O -0.0559 1.1583 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2206 2. C 1.4348 3. O 1.1024 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5179 0.0009 2. C 0.5179 0.0000 0.5166 3. O 0.0009 0.5166 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5188 2. C 1.0346 3. O 0.5175 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.23203 0.76797 6 3 0 11 1 2 0.87 2(2) 1.90 49.41474 0.58526 6 4 0 10 2 3 0.22 3(3) 1.90 48.69087 1.30913 6 4 0 10 3 3 0.87 4(4) 1.90 49.41474 0.58526 6 4 0 10 2 3 0.22 5(1) 1.80 49.41474 0.58526 6 4 0 10 1 3 0.22 6(2) 1.80 48.69087 1.30913 6 4 0 10 3 3 0.87 7(3) 1.80 49.41474 0.58526 6 4 0 10 1 3 0.22 8(1) 1.70 49.58035 0.41965 6 3 0 11 0 1 0.22 9(2) 1.70 49.58035 0.41965 6 3 0 11 0 1 0.22 10(1) 1.60 49.58035 0.41965 6 3 0 11 0 1 0.22 11(2) 1.60 49.58035 0.41965 6 3 0 11 0 1 0.22 12(1) 1.50 49.15544 0.84456 6 2 0 12 0 2 0.80 13(2) 1.50 49.15544 0.84456 6 2 0 12 0 2 0.80 14(1) 1.70 49.58035 0.41965 6 3 0 11 0 1 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99771 ( 99.981% of 12) Valence Lewis 27.58264 ( 98.509% of 28) ================== ============================ Total Lewis 49.58035 ( 99.161% of 50) ----------------------------------------------------- Valence non-Lewis 0.33131 ( 0.663% of 50) Rydberg non-Lewis 0.08834 ( 0.177% of 50) ================== ============================ Total non-Lewis 0.41965 ( 0.839% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99530) BD ( 1)Cu 1 - C 2 ( 64.47%) 0.8029*Cu 1 s( 76.85%)p 0.02( 1.62%)d 0.28( 21.53%) 0.0001 0.8756 -0.0430 0.0000 0.0592 0.0226 0.0000 0.0000 0.0000 0.0000 0.1105 -0.0008 0.0000 0.0000 0.1328 0.0036 0.0000 0.0000 -0.0204 -0.0027 0.4440 0.0111 ( 35.53%) 0.5961* C 2 s( 3.58%)p26.90( 96.42%) 0.0000 0.1674 0.0884 0.5181 0.0993 0.0000 0.0000 -0.8281 -0.0129 2. (1.99999) BD ( 1) C 2 - O 3 ( 21.95%) 0.4685* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0403 0.0000 0.0000 ( 78.05%) 0.8835* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0006 0.0000 0.0000 3. (1.99799) BD ( 2) C 2 - O 3 ( 28.16%) 0.5306* C 2 s( 24.48%)p 3.09( 75.52%) 0.0000 0.4514 0.2024 0.6799 -0.0999 0.0000 0.0000 0.5274 -0.0693 ( 71.84%) 0.8476* O 3 s( 41.78%)p 1.39( 58.22%) 0.0000 0.6456 0.0321 -0.5717 0.0320 0.0000 0.0000 -0.5038 0.0214 4. (1.99923) 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 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99889) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99987) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 10. (1.99998) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0018 0.0000 0.0000 0.0000 0.9987 -0.0025 0.0000 0.0000 0.0509 0.0006 0.0000 0.0000 0.0000 0.0000 11. (1.99998) LP ( 2)Cu 1 s( 0.18%)p 0.15( 0.03%)d99.99( 99.80%) 0.0000 0.0419 0.0038 0.0000 -0.0046 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0151 0.0028 0.0000 0.0000 0.0767 0.0006 0.0000 0.0000 0.9941 -0.0025 -0.0626 -0.0002 12. (1.99986) LP ( 3)Cu 1 s( 20.40%)p 0.04( 0.82%)d 3.86( 78.78%) 0.0000 0.4507 0.0283 0.0000 0.0713 0.0021 0.0000 0.0000 0.0000 0.0000 0.0458 0.0326 0.0000 0.0000 -0.1047 -0.0001 0.0000 0.0000 -0.0668 -0.0001 -0.8788 -0.0034 13. (1.99821) LP ( 4)Cu 1 s( 0.00%)p 1.00( 90.57%)d 0.10( 9.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9513 0.0257 0.0000 0.0000 0.0000 0.0202 -0.0001 0.0000 0.0000 -0.3064 0.0015 0.0000 0.0000 0.0000 0.0000 14. (1.99706) LP ( 5)Cu 1 s( 0.03%)p99.99( 71.85%)d99.99( 28.13%) 0.0001 0.0155 0.0038 -0.0001 -0.8351 -0.0275 0.0000 0.0000 0.0000 0.0001 0.1423 -0.0006 0.0000 0.0000 0.5161 -0.0032 0.0000 0.0000 -0.0534 0.0003 -0.1098 -0.0004 15. (1.99457) LP ( 6)Cu 1 s( 1.46%)p20.42( 29.86%)d46.96( 68.67%) -0.0003 0.1207 0.0076 0.0001 -0.5381 -0.0062 0.0000 0.0000 0.0000 -0.0001 -0.0949 -0.0005 0.0000 0.0000 -0.8194 0.0015 0.0000 0.0000 0.0637 -0.0005 0.1063 0.0025 16. (1.96907) LP ( 7)Cu 1 s( 1.72%)p55.64( 95.50%)d 1.62( 2.78%) 0.0004 0.1119 0.0682 -0.0001 -0.0585 -0.0092 0.0000 0.0000 0.0000 -0.0004 -0.9736 0.0600 0.0000 0.0000 0.1663 0.0005 0.0000 0.0000 -0.0043 0.0007 -0.0132 -0.0011 17. (1.93380) LP ( 8)Cu 1 s( 0.00%)p 1.00( 9.43%)d 9.61( 90.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.3068 0.0126 0.0000 0.0000 0.0000 -0.0469 0.0002 0.0000 0.0000 0.9505 0.0004 0.0000 0.0000 0.0000 0.0000 18. (1.99331) LP ( 1) C 2 s( 75.87%)p 0.32( 24.13%) 0.0000 0.8704 -0.0346 -0.4731 -0.0335 0.0000 0.0000 -0.1278 0.0030 19. (1.98018) LP ( 1) O 3 s( 57.51%)p 0.74( 42.49%) -0.0003 0.7581 -0.0195 0.5539 0.0127 0.0000 0.0000 0.3430 0.0160 20. (1.72334) LP ( 2) O 3 s( 0.69%)p99.99( 99.31%) -0.0002 0.0830 -0.0006 -0.6044 -0.0035 0.0000 0.0000 0.7923 0.0088 21. (0.00860) RY*( 1)Cu 1 s( 4.15%)p22.26( 92.48%)d 0.81( 3.36%) 0.0000 -0.0052 0.2038 0.0000 0.0149 -0.4231 0.0000 0.0000 0.0000 0.0000 0.0679 0.8608 0.0000 0.0000 -0.0092 -0.0231 0.0000 0.0000 -0.0015 0.0052 0.0415 -0.1768 22. (0.00322) RY*( 2)Cu 1 s( 79.99%)p 0.23( 18.04%)d 0.02( 1.96%) 0.0000 0.0255 0.8940 0.0000 0.0182 -0.2664 0.0000 0.0000 0.0000 0.0000 0.0464 -0.3271 0.0000 0.0000 0.0011 -0.0781 0.0000 0.0000 -0.0027 -0.0095 0.0326 0.1113 23. (0.00032) RY*( 3)Cu 1 s( 0.52%)p 7.50( 3.92%)d99.99( 95.55%) 0.0000 0.0123 0.0713 0.0000 -0.0009 0.0300 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.1958 0.0000 0.0000 0.0014 0.1570 0.0000 0.0000 0.0000 0.0591 0.0047 -0.9630 24. (0.00002) RY*( 4)Cu 1 s( 14.43%)p 5.83( 84.14%)d 0.10( 1.43%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00001) RY*( 6)Cu 1 s( 0.16%)p 5.56( 0.87%)d99.99( 98.98%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.12%)p 7.14( 0.86%)d99.99( 99.02%) 29. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.04104) RY*( 1) C 2 s( 54.47%)p 0.84( 45.53%) 0.0000 -0.0842 0.7332 -0.1928 -0.0621 0.0000 0.0000 -0.0568 -0.6411 31. (0.01830) RY*( 2) C 2 s( 4.74%)p20.11( 95.26%) 0.0000 0.0447 0.2130 -0.0335 0.9568 0.0000 0.0000 0.1233 0.1442 32. (0.00335) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0403 0.9992 0.0000 0.0000 33. (0.00198) RY*( 4) C 2 s( 36.86%)p 1.71( 63.14%) 0.0000 -0.0394 0.6058 -0.0847 -0.2443 0.0000 0.0000 -0.0372 0.7504 34. (0.00768) RY*( 1) O 3 s( 22.46%)p 3.45( 77.54%) 0.0000 0.0248 0.4733 0.0052 -0.8794 0.0000 0.0000 -0.0016 -0.0442 35. (0.00281) RY*( 2) O 3 s( 1.53%)p64.56( 98.47%) 0.0000 0.0221 0.1215 -0.0040 0.1155 0.0000 0.0000 0.0062 -0.9856 36. (0.00081) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 1.0000 0.0000 0.0000 37. (0.00017) RY*( 4) O 3 s( 76.04%)p 0.32( 23.96%) 0.0000 -0.0233 0.8717 0.0308 0.4605 0.0000 0.0000 0.0268 0.1610 38. (0.26221) BD*( 1)Cu 1 - C 2 ( 35.53%) 0.5961*Cu 1 s( 76.85%)p 0.02( 1.62%)d 0.28( 21.53%) -0.0001 -0.8756 0.0430 0.0000 -0.0592 -0.0226 0.0000 0.0000 0.0000 0.0000 -0.1105 0.0008 0.0000 0.0000 -0.1328 -0.0036 0.0000 0.0000 0.0204 0.0027 -0.4440 -0.0111 ( 64.47%) -0.8029* C 2 s( 3.58%)p26.90( 96.42%) 0.0000 -0.1674 -0.0884 -0.5181 -0.0993 0.0000 0.0000 0.8281 0.0129 39. (0.06391) BD*( 1) C 2 - O 3 ( 78.05%) 0.8835* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0403 0.0000 0.0000 ( 21.95%) -0.4685* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0006 0.0000 0.0000 40. (0.00519) BD*( 2) C 2 - O 3 ( 71.84%) 0.8476* C 2 s( 24.48%)p 3.09( 75.52%) 0.0000 0.4514 0.2024 0.6799 -0.0999 0.0000 0.0000 0.5274 -0.0693 ( 28.16%) -0.5306* O 3 s( 41.78%)p 1.39( 58.22%) 0.0000 0.6456 0.0321 -0.5717 0.0320 0.0000 0.0000 -0.5038 0.0214 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 143.7 0.0 36.3 2. BD ( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 50.4 0.0 51.7 0.0 1.3 131.8 180.0 2.2 13. LP ( 4)Cu 1 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 5)Cu 1 -- -- 80.7 180.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 100.0 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 175.8 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 57.6 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 37.2 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 143.7 0.0 36.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 / 34. RY*( 1) O 3 1.50 1.00 0.035 1. BD ( 1)Cu 1 - C 2 / 35. RY*( 2) O 3 1.10 0.92 0.028 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 4.80 0.21 0.030 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.81 1.51 0.032 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.06 4.74 0.063 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.35 2.70 0.058 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.87 19.39 0.213 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.74 19.30 0.164 14. LP ( 5)Cu 1 / 31. RY*( 2) C 2 0.59 0.55 0.016 15. LP ( 6)Cu 1 / 33. RY*( 4) C 2 0.50 0.80 0.018 15. LP ( 6)Cu 1 / 40. BD*( 2) C 2 - O 3 1.84 0.75 0.033 16. LP ( 7)Cu 1 / 22. RY*( 2)Cu 1 0.59 1.18 0.024 16. LP ( 7)Cu 1 / 30. RY*( 1) C 2 8.70 0.64 0.067 16. LP ( 7)Cu 1 / 34. RY*( 1) O 3 2.64 0.96 0.045 16. LP ( 7)Cu 1 / 40. BD*( 2) C 2 - O 3 0.58 0.74 0.019 17. LP ( 8)Cu 1 / 39. BD*( 1) C 2 - O 3 7.66 0.21 0.036 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 4.20 0.98 0.057 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 3.27 1.39 0.060 18. LP ( 1) C 2 / 33. RY*( 4) C 2 1.01 1.00 0.028 19. LP ( 1) O 3 / 30. RY*( 1) C 2 9.45 1.15 0.094 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.66 1.06 0.047 20. LP ( 2) O 3 / 31. RY*( 2) C 2 4.07 0.67 0.050 20. LP ( 2) O 3 / 33. RY*( 4) C 2 1.00 0.91 0.029 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 68.66 0.29 0.126 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.73 1.01 0.067 38. BD*( 1)Cu 1 - C 2 / 31. RY*( 2) C 2 0.81 0.38 0.042 38. BD*( 1)Cu 1 - C 2 / 33. RY*( 4) C 2 2.70 0.63 0.101 38. BD*( 1)Cu 1 - C 2 / 35. RY*( 2) O 3 0.55 0.71 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99530 0.69670 38(g),34(v),35(v) 2. BD ( 1) C 2 - O 3 1.99999 0.53554 3. BD ( 2) C 2 - O 3 1.99799 -0.13456 30(g) 4. CR ( 1)Cu 1 1.99923 -3.26769 40(v) 5. CR ( 2)Cu 1 1.99991 -1.78604 6. CR ( 3)Cu 1 1.99994 -1.78855 7. CR ( 4)Cu 1 1.99889 -1.79580 38(g) 8. CR ( 1) C 2 1.99987 -9.22384 9. CR ( 1) O 3 1.99987 -18.01363 30(v),31(v) 10. LP ( 1)Cu 1 1.99998 0.72915 11. LP ( 2)Cu 1 1.99998 0.72935 12. LP ( 3)Cu 1 1.99986 0.73446 13. LP ( 4)Cu 1 1.99821 0.73558 14. LP ( 5)Cu 1 1.99706 0.73324 31(v) 15. LP ( 6)Cu 1 1.99457 0.73015 40(v),33(v) 16. LP ( 7)Cu 1 1.96907 0.73770 30(v),34(r),22(g),40(v) 17. LP ( 8)Cu 1 1.93380 0.72803 39(v) 18. LP ( 1) C 2 1.99331 0.53206 21(v),22(v),33(g) 19. LP ( 1) O 3 1.98018 0.22337 30(v),31(v) 20. LP ( 2) O 3 1.72334 0.61601 38(v),31(v),33(v) 21. RY*( 1)Cu 1 0.00860 1.50920 22. RY*( 2)Cu 1 0.00322 1.91850 23. RY*( 3)Cu 1 0.00032 2.13647 24. RY*( 4)Cu 1 0.00002 1.15161 25. RY*( 5)Cu 1 0.00000 1.81099 26. RY*( 6)Cu 1 0.00001 1.87858 27. RY*( 7)Cu 1 0.00000 1.85885 28. RY*( 8)Cu 1 0.00000 1.80757 29. RY*( 9)Cu 1 0.00000 1.07705 30. RY*( 1) C 2 0.04104 1.37343 31. RY*( 2) C 2 0.01830 1.28371 32. RY*( 3) C 2 0.00335 1.23174 33. RY*( 4) C 2 0.00198 1.53039 34. RY*( 1) O 3 0.00768 1.69520 35. RY*( 2) O 3 0.00281 1.61551 36. RY*( 3) O 3 0.00081 1.60474 37. RY*( 4) O 3 0.00017 2.38851 38. BD*( 1)Cu 1 - C 2 0.26221 0.90504 33(g),31(g),22(g),35(v) 39. BD*( 1) C 2 - O 3 0.06391 0.93646 40. BD*( 2) C 2 - O 3 0.00519 1.47568 ------------------------------- Total Lewis 49.58035 ( 99.1607%) Valence non-Lewis 0.33131 ( 0.6626%) Rydberg non-Lewis 0.08834 ( 0.1767%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -7.00000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 1 17 10 11 15 14 12 13 16 Sorting of NBOs: 38 39 29 24 32 31 30 40 21 33 Sorting of NBOs: 36 35 34 28 25 27 26 22 23 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 1 17 10 11 15 14 12 13 16 Reordering of NBOs for storage: 38 39 40 29 24 32 31 30 21 33 Reordering of NBOs for storage: 36 35 34 28 25 27 26 22 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP BD LP LP LP LP LP LP LP LP Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Tue Jun 3 22:50:24 2008, MaxMem= 1468006400 cpu: 8.8 (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= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:50:25 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 Tue Jun 3 22:50:26 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 Tue Jun 3 22:50:27 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.88733706D-01-1.48241157D-13 8.26398072D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000251911 0.000000000 -0.017994664 2 6 -0.029814938 0.000000000 -0.007752433 3 8 0.030066849 0.000000000 0.025747097 ------------------------------------------------------------------- Cartesian Forces: Max 0.030066849 RMS 0.017763354 Leave Link 716 at Tue Jun 3 22:50:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039608868 RMS 0.025125043 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 0.12548 R2 0.00000 0.93159 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.12548 0.25000 0.93159 RFO step: Lambda=-4.17613062D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07569435 RMS(Int)= 0.00009298 Iteration 2 RMS(Cart)= 0.00012835 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87224 0.01798 0.00000 0.13866 0.13866 4.01089 R2 2.31510 0.03961 0.00000 0.04233 0.04233 2.35743 A1 2.26264 0.00133 0.00000 0.00524 0.00524 2.26788 Item Value Threshold Converged? Maximum Force 0.039609 0.000450 NO RMS Force 0.025125 0.000300 NO Maximum Displacement 0.102237 0.001800 NO RMS Displacement 0.075750 0.001200 NO Predicted change in Energy=-2.132008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:50:28 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.010883 0.000000 -0.054102 2 6 0 -0.002643 0.000000 2.068356 3 8 0 0.956938 0.000000 2.865511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.122474 0.000000 3 O 3.075844 1.247499 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 130.6776576 3.5699291 3.4749971 Leave Link 202 at Tue Jun 3 22:50:28 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 20 alpha electrons 20 beta electrons nuclear repulsion energy 74.9342625496 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 Tue Jun 3 22:50:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1076. 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 Tue Jun 3 22:50:29 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:50:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -174.476143799662 Leave Link 401 at Tue Jun 3 22:50:30 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -306.586445584230 DIIS: error= 5.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.586445584230 IErMin= 1 ErrMin= 5.83D-02 ErrMax= 5.83D-02 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.85D-01 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.72D-02 MaxDP=1.67D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -303.301858435157 Delta-E= 3.284587149072 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.66D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -306.586445584230 IErMin= 1 ErrMin= 5.83D-02 ErrMax= 1.66D-01 EMaxC= 1.00D+00 BMatC= 1.63D+00 BMatP= 1.85D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D+00 0.696D-01 Coeff: 0.930D+00 0.696D-01 Gap= -0.013 Goal= None Shift= 0.000 RMSDP=3.82D-02 MaxDP=3.93D-01 DE= 3.28D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -306.254801179906 Delta-E= -2.952942744748 Rises=F Damp=F DIIS: error= 1.15D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -306.586445584230 IErMin= 1 ErrMin= 5.83D-02 ErrMax= 1.15D-01 EMaxC= 1.00D+00 BMatC= 5.94D-01 BMatP= 1.85D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D+00 0.849D-01 0.319D+00 Coeff: 0.596D+00 0.849D-01 0.319D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.96D-02 MaxDP=2.22D-01 DE=-2.95D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.704495308407 Delta-E= -0.449694128502 Rises=F Damp=F DIIS: error= 4.76D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.704495308407 IErMin= 4 ErrMin= 4.76D-02 ErrMax= 4.76D-02 EMaxC= 1.00D+00 BMatC= 1.03D-01 BMatP= 1.85D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D+00 0.103D+00 0.223D+00 0.507D+00 Coeff: 0.167D+00 0.103D+00 0.223D+00 0.507D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=1.38D-01 DE=-4.50D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -306.726502895003 Delta-E= -0.022007586596 Rises=F Damp=F DIIS: error= 3.65D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -306.726502895003 IErMin= 5 ErrMin= 3.65D-02 ErrMax= 3.65D-02 EMaxC= 1.00D+00 BMatC= 5.63D-02 BMatP= 1.03D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01 0.570D-01 0.119D+00 0.415D+00 0.378D+00 Coeff: 0.307D-01 0.570D-01 0.119D+00 0.415D+00 0.378D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.64D-02 MaxDP=2.41D-01 DE=-2.20D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.763888012681 Delta-E= -0.037385117678 Rises=F Damp=F DIIS: error= 1.94D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.763888012681 IErMin= 6 ErrMin= 1.94D-02 ErrMax= 1.94D-02 EMaxC= 1.00D+00 BMatC= 2.11D-02 BMatP= 5.63D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-02 0.366D-02 0.243D-01 0.110D+00 0.365D+00 0.491D+00 Coeff: 0.631D-02 0.366D-02 0.243D-01 0.110D+00 0.365D+00 0.491D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=6.73D-03 MaxDP=6.84D-02 DE=-3.74D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.795342806582 Delta-E= -0.031454793901 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -306.795342806582 IErMin= 7 ErrMin= 3.50D-03 ErrMax= 3.50D-03 EMaxC= 1.00D+00 BMatC= 4.14D-04 BMatP= 2.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02-0.312D-02 0.810D-02 0.488D-01 0.272D-01 0.625D-01 Coeff-Com: 0.858D+00 Coeff: -0.133D-02-0.312D-02 0.810D-02 0.488D-01 0.272D-01 0.625D-01 Coeff: 0.858D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.44D-03 MaxDP=1.23D-02 DE=-3.15D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.795352742200 Delta-E= -0.000009935618 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.795352742200 IErMin= 8 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D+00 BMatC= 2.43D-04 BMatP= 4.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.638D-03 0.907D-02 0.191D-01 0.158D-01-0.676D-01 Coeff-Com: 0.137D+00 0.889D+00 Coeff: -0.141D-02-0.638D-03 0.907D-02 0.191D-01 0.158D-01-0.676D-01 Coeff: 0.137D+00 0.889D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.57D-04 MaxDP=1.13D-02 DE=-9.94D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.795800697616 Delta-E= -0.000447955416 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.795800697616 IErMin= 9 ErrMin= 3.04D-04 ErrMax= 3.04D-04 EMaxC= 1.00D+00 BMatC= 5.47D-06 BMatP= 2.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.129D-04-0.885D-04-0.191D-03 0.605D-02-0.980D-02 Coeff-Com: -0.158D-01 0.232D-01 0.997D+00 Coeff: -0.107D-04 0.129D-04-0.885D-04-0.191D-03 0.605D-02-0.980D-02 Coeff: -0.158D-01 0.232D-01 0.997D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.73D-05 MaxDP=7.62D-04 DE=-4.48D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.795807125370 Delta-E= -0.000006427753 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.795807125370 IErMin=10 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D+00 BMatC= 2.36D-07 BMatP= 5.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-05 0.141D-04-0.132D-03-0.746D-04 0.679D-03-0.138D-02 Coeff-Com: 0.306D-02-0.118D-01 0.416D-01 0.968D+00 Coeff: 0.409D-05 0.141D-04-0.132D-03-0.746D-04 0.679D-03-0.138D-02 Coeff: 0.306D-02-0.118D-01 0.416D-01 0.968D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=2.32D-04 DE=-6.43D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -306.795807488776 Delta-E= -0.000000363406 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -306.795807488776 IErMin=11 ErrMin= 5.15D-06 ErrMax= 5.15D-06 EMaxC= 1.00D+00 BMatC= 1.47D-09 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05 0.809D-06 0.295D-05-0.112D-03-0.360D-03 0.512D-03 Coeff-Com: 0.332D-03-0.232D-02-0.611D-01 0.702D-01 0.993D+00 Coeff: 0.171D-05 0.809D-06 0.295D-05-0.112D-03-0.360D-03 0.512D-03 Coeff: 0.332D-03-0.232D-02-0.611D-01 0.702D-01 0.993D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=5.08D-05 DE=-3.63D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -306.795807493119 Delta-E= -0.000000004343 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -306.795807493119 IErMin=11 ErrMin= 5.15D-06 ErrMax= 6.16D-06 EMaxC= 1.00D+00 BMatC= 1.62D-09 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-07-0.159D-05 0.925D-05-0.283D-04-0.162D-03 0.298D-03 Coeff-Com: -0.686D-03 0.335D-03-0.131D-01-0.583D-01 0.257D+00 0.814D+00 Coeff: 0.830D-07-0.159D-05 0.925D-05-0.283D-04-0.162D-03 0.298D-03 Coeff: -0.686D-03 0.335D-03-0.131D-01-0.583D-01 0.257D+00 0.814D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.86D-05 DE=-4.34D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -306.795807495343 Delta-E= -0.000000002224 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -306.795807495343 IErMin=13 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D+00 BMatC= 1.27D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-07 0.960D-07 0.309D-06 0.127D-04-0.857D-05 0.171D-04 Coeff-Com: -0.187D-03-0.809D-04 0.267D-02-0.449D-02-0.507D-01 0.261D-01 Coeff-Com: 0.103D+01 Coeff: 0.505D-07 0.960D-07 0.309D-06 0.127D-04-0.857D-05 0.171D-04 Coeff: -0.187D-03-0.809D-04 0.267D-02-0.449D-02-0.507D-01 0.261D-01 Coeff: 0.103D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=7.39D-06 DE=-2.22D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -306.795807495452 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -306.795807495452 IErMin=14 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D+00 BMatC= 8.61D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-08 0.151D-07-0.281D-06 0.751D-06-0.394D-06 0.133D-05 Coeff-Com: 0.192D-04 0.186D-03-0.197D-03-0.668D-03-0.223D-02-0.124D-01 Coeff-Com: -0.854D-02 0.102D+01 Coeff: 0.790D-08 0.151D-07-0.281D-06 0.751D-06-0.394D-06 0.133D-05 Coeff: 0.192D-04 0.186D-03-0.197D-03-0.668D-03-0.223D-02-0.124D-01 Coeff: -0.854D-02 0.102D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.68D-06 DE=-1.09D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -306.795807495467 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -306.795807495467 IErMin=15 ErrMin= 5.43D-08 ErrMax= 5.43D-08 EMaxC= 1.00D+00 BMatC= 1.81D-13 BMatP= 8.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-07 0.987D-08 0.193D-07-0.720D-06-0.230D-06 0.656D-07 Coeff-Com: 0.735D-05 0.342D-04-0.198D-03-0.191D-03 0.319D-02-0.542D-03 Coeff-Com: -0.396D-01-0.374D-01 0.107D+01 Coeff: -0.123D-07 0.987D-08 0.193D-07-0.720D-06-0.230D-06 0.656D-07 Coeff: 0.735D-05 0.342D-04-0.198D-03-0.191D-03 0.319D-02-0.542D-03 Coeff: -0.396D-01-0.374D-01 0.107D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=3.40D-07 DE=-1.49D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -306.795807495467 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.13D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -306.795807495467 IErMin=16 ErrMin= 6.13D-09 ErrMax= 6.13D-09 EMaxC= 1.00D+00 BMatC= 3.49D-15 BMatP= 1.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.16D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.217D-09 0.907D-09 0.463D-07-0.206D-07-0.340D-09-0.891D-06 Coeff-Com: -0.536D-05 0.285D-04 0.525D-04-0.460D-03-0.215D-03 0.609D-02 Coeff-Com: -0.177D-01-0.114D+00 0.113D+01 Coeff: 0.217D-09 0.907D-09 0.463D-07-0.206D-07-0.340D-09-0.891D-06 Coeff: -0.536D-05 0.285D-04 0.525D-04-0.460D-03-0.215D-03 0.609D-02 Coeff: -0.177D-01-0.114D+00 0.113D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=3.55D-08 DE=-2.84D-13 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.795807495 A.U. after 16 cycles Convg = 0.4036D-08 -V/T = 2.2759 S**2 = 0.0000 KE= 2.404532432896D+02 PE=-9.293997527319D+02 EE= 3.072164393972D+02 Leave Link 502 at Tue Jun 3 22:50:31 2008, MaxMem= 1468006400 cpu: 4.8 (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= 1076. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:50:32 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 Tue Jun 3 22:50:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jun 3 22:50:34 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.70468930D-01 4.72998854D-15 1.37012869D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000216069 0.000000000 -0.009629475 2 6 -0.010550433 0.000000000 0.001274418 3 8 0.010334364 0.000000000 0.008355057 ------------------------------------------------------------------- Cartesian Forces: Max 0.010550433 RMS 0.006517628 Leave Link 716 at Tue Jun 3 22:50:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013321400 RMS 0.009489581 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.41D+00 RLast= 1.45D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.08211 R2 -0.07146 0.85393 A1 0.00152 0.00964 0.25122 Eigenvalues --- 0.07551 0.25110 0.86064 RFO step: Lambda=-2.97605377D-04. Quartic linear search produced a step of 0.99923. Iteration 1 RMS(Cart)= 0.08663227 RMS(Int)= 0.00003250 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 3 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 4.01089 0.00961 0.13855 0.03677 0.17532 4.18621 R2 2.35743 0.01332 0.04230 -0.01106 0.03124 2.38867 A1 2.26788 -0.00060 0.00523 -0.00949 -0.00426 2.26362 Item Value Threshold Converged? Maximum Force 0.013321 0.000450 NO RMS Force 0.009490 0.000300 NO Maximum Displacement 0.119305 0.001800 NO RMS Displacement 0.086631 0.001200 NO Predicted change in Energy=-8.163424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:50:35 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.020971 0.000000 -0.117235 2 6 0 -0.006701 0.000000 2.097967 3 8 0 0.971084 0.000000 2.899033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.215248 0.000000 3 O 3.175224 1.264029 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 124.3012344 3.3320019 3.2450164 Leave Link 202 at Tue Jun 3 22:50:35 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 20 alpha electrons 20 beta electrons nuclear repulsion energy 72.6591785861 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 Tue Jun 3 22:50:35 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= 1069. 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 Tue Jun 3 22:50:36 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:50:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -173.956240035394 Leave Link 401 at Tue Jun 3 22:50:36 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -306.796002439502 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.796002439502 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.76D-03 MaxDP=3.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -306.796437721453 Delta-E= -0.000435281951 Rises=F Damp=T DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -306.796437721453 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.313D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.309D+00 0.131D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=1.78D-02 DE=-4.35D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -306.796670398640 Delta-E= -0.000232677187 Rises=F Damp=F DIIS: error= 2.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -306.796670398640 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 2.53D-03 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.31D-04 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 Coeff-Com: -0.542D+00 0.112D+01 0.420D+00 Coeff-En: 0.000D+00 0.755D-01 0.924D+00 Coeff: -0.898D-01 0.249D+00 0.841D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=1.05D-02 DE=-2.33D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.795780639940 Delta-E= 0.000889758699 Rises=F Damp=F DIIS: error= 5.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -306.796670398640 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.31D-04 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.254D+00 0.517D+00 0.558D+00 0.178D+00 Coeff-En: 0.000D+00 0.000D+00 0.740D+00 0.260D+00 Coeff: -0.309D-01 0.629D-01 0.718D+00 0.250D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.76D-04 MaxDP=6.60D-03 DE= 8.90D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -306.796862561868 Delta-E= -0.001081921927 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -306.796862561868 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 9.39D-05 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.301D-01-0.863D-01 0.547D+00 0.215D+00 0.295D+00 Coeff-En: 0.000D+00 0.000D+00 0.274D+00 0.000D+00 0.726D+00 Coeff: 0.297D-01-0.851D-01 0.543D+00 0.212D+00 0.301D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=2.52D-03 DE=-1.08D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.796940943714 Delta-E= -0.000078381847 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.796940943714 IErMin= 6 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 9.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-02-0.165D-01-0.606D-01-0.267D-01-0.499D-02 0.110D+01 Coeff: 0.860D-02-0.165D-01-0.606D-01-0.267D-01-0.499D-02 0.110D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.82D-04 DE=-7.84D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.796940879482 Delta-E= 0.000000064232 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -306.796940943714 IErMin= 7 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-02-0.121D-01-0.363D-01-0.181D-01 0.529D-02 0.680D+00 Coeff-Com: 0.374D+00 Coeff: 0.706D-02-0.121D-01-0.363D-01-0.181D-01 0.529D-02 0.680D+00 Coeff: 0.374D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.37D-04 DE= 6.42D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.796940997851 Delta-E= -0.000000118368 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.796940997851 IErMin= 8 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.238D-02-0.580D-02-0.344D-02-0.256D-02-0.588D-01 Coeff-Com: 0.170D+00 0.899D+00 Coeff: -0.110D-02 0.238D-02-0.580D-02-0.344D-02-0.256D-02-0.588D-01 Coeff: 0.170D+00 0.899D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=3.03D-05 DE=-1.18D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.796941001512 Delta-E= -0.000000003661 Rises=F Damp=F DIIS: error= 8.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.796941001512 IErMin= 9 ErrMin= 8.87D-07 ErrMax= 8.87D-07 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03 0.103D-02 0.145D-02 0.714D-03-0.110D-02-0.513D-01 Coeff-Com: 0.225D-01 0.127D+00 0.901D+00 Coeff: -0.548D-03 0.103D-02 0.145D-02 0.714D-03-0.110D-02-0.513D-01 Coeff: 0.225D-01 0.127D+00 0.901D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=5.76D-06 DE=-3.66D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.796941001653 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.796941001653 IErMin=10 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-05-0.443D-04 0.703D-03 0.461D-03-0.135D-03-0.403D-02 Coeff-Com: -0.778D-02-0.398D-01 0.189D+00 0.862D+00 Coeff: 0.743D-05-0.443D-04 0.703D-03 0.461D-03-0.135D-03-0.403D-02 Coeff: -0.778D-02-0.398D-01 0.189D+00 0.862D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.52D-06 DE=-1.41D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -306.796941001661 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -306.796941001661 IErMin=11 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 2.45D-13 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.945D-04-0.431D-04 0.245D-05 0.409D-04 0.379D-02 Coeff-Com: -0.339D-02-0.102D-01-0.645D-01 0.115D-01 0.106D+01 Coeff: 0.490D-04-0.945D-04-0.431D-04 0.245D-05 0.409D-04 0.379D-02 Coeff: -0.339D-02-0.102D-01-0.645D-01 0.115D-01 0.106D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=2.67D-07 DE=-7.96D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -306.796941001661 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.28D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -306.796941001661 IErMin=12 ErrMin= 6.28D-09 ErrMax= 6.28D-09 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 2.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-06 0.194D-05-0.201D-04-0.149D-04 0.549D-05 0.492D-04 Coeff-Com: 0.272D-03 0.137D-02-0.488D-02-0.379D-01 0.257D-01 0.102D+01 Coeff: -0.623D-06 0.194D-05-0.201D-04-0.149D-04 0.549D-05 0.492D-04 Coeff: 0.272D-03 0.137D-02-0.488D-02-0.379D-01 0.257D-01 0.102D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=6.91D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.796941002 A.U. after 12 cycles Convg = 0.6326D-08 -V/T = 2.2759 S**2 = 0.0000 KE= 2.404562675388D+02 PE=-9.249546290599D+02 EE= 3.050422419332D+02 Leave Link 502 at Tue Jun 3 22:50:38 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1069. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:50:39 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 Tue Jun 3 22:50:39 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 Tue Jun 3 22:50:41 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.10927957D-02-3.36515086D-14 1.99657814D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000285560 0.000000000 -0.002379868 2 6 0.002747223 0.000000000 0.005181400 3 8 -0.003032783 0.000000000 -0.002801532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005181400 RMS 0.002520710 Leave Link 716 at Tue Jun 3 22:50:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004084785 RMS 0.002760569 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.39D+00 RLast= 1.78D-01 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 A1 R1 0.05458 R2 -0.07364 0.97297 A1 0.00398 0.01792 0.25156 Eigenvalues --- 0.04857 0.25128 0.97926 RFO step: Lambda=-7.41846112D-05. Quartic linear search produced a step of 0.20910. Iteration 1 RMS(Cart)= 0.02336372 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 3 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 4.18621 0.00236 0.03666 0.01587 0.05253 4.23874 R2 2.38867 -0.00408 0.00653 -0.00659 -0.00006 2.38861 A1 2.26362 -0.00079 -0.00089 -0.00312 -0.00401 2.25961 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.002761 0.000300 NO Maximum Displacement 0.032261 0.001800 NO RMS Displacement 0.023361 0.001200 NO Predicted change in Energy=-5.049380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:50:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.022901 0.000000 -0.134307 2 6 0 -0.007495 0.000000 2.108684 3 8 0 0.973808 0.000000 2.905389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.243044 0.000000 3 O 3.198934 1.263999 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 122.5443306 3.2749175 3.1896755 Leave Link 202 at Tue Jun 3 22:50:42 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 72.1344397625 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 Tue Jun 3 22:50:42 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= 1066. 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 Tue Jun 3 22:50:42 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:50:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -173.818461104260 Leave Link 401 at Tue Jun 3 22:50:43 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -306.796958885273 DIIS: error= 5.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.796958885273 IErMin= 1 ErrMin= 5.75D-04 ErrMax= 5.75D-04 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=9.14D-04 MaxDP=1.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -306.797006165910 Delta-E= -0.000047280637 Rises=F Damp=F DIIS: error= 7.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -306.797006165910 IErMin= 1 ErrMin= 5.75D-04 ErrMax= 7.71D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 Coeff-Com: 0.490D+00 0.510D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.486D+00 0.514D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=2.39D-03 DE=-4.73D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -306.797013166022 Delta-E= -0.000007000112 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -306.797013166022 IErMin= 1 ErrMin= 5.75D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: -0.234D-01 0.464D+00 0.560D+00 Coeff-En: 0.000D+00 0.434D+00 0.566D+00 Coeff: -0.233D-01 0.463D+00 0.560D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.19D-03 DE=-7.00D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.797027493434 Delta-E= -0.000014327412 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.797027493434 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.187D-01 0.321D+00 0.390D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.186D-01 0.321D+00 0.389D+00 0.309D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.74D-05 MaxDP=5.55D-04 DE=-1.43D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -306.797028467853 Delta-E= -0.000000974419 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -306.797028467853 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 1.50D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.906D-02 0.792D-01 0.942D-01 0.333D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.333D+00 0.667D+00 Coeff: -0.905D-02 0.792D-01 0.941D-01 0.333D+00 0.503D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=2.45D-04 DE=-9.74D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.797028985193 Delta-E= -0.000000517340 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.797028985193 IErMin= 6 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 9.99D-10 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.142D-01-0.125D-01 0.146D-01 0.538D-01 0.958D+00 Coeff: 0.370D-03-0.142D-01-0.125D-01 0.146D-01 0.538D-01 0.958D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=3.23D-05 DE=-5.17D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.797028987295 Delta-E= -0.000000002102 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -306.797028987295 IErMin= 7 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 9.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.733D-02-0.656D-02 0.740D-02 0.105D-01 0.391D+00 Coeff-Com: 0.604D+00 Coeff: 0.452D-03-0.733D-02-0.656D-02 0.740D-02 0.105D-01 0.391D+00 Coeff: 0.604D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.99D-05 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.797028987924 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.797028987924 IErMin= 8 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.215D-02-0.194D-02-0.396D-02-0.179D-01 0.642D-02 Coeff-Com: 0.505D+00 0.514D+00 Coeff: 0.203D-03-0.215D-02-0.194D-02-0.396D-02-0.179D-01 0.642D-02 Coeff: 0.505D+00 0.514D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=8.26D-06 DE=-6.29D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.797028988116 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.797028988116 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04 0.157D-03 0.917D-04-0.105D-02-0.538D-02-0.333D-01 Coeff-Com: 0.924D-01 0.702D-01 0.877D+00 Coeff: 0.114D-04 0.157D-03 0.917D-04-0.105D-02-0.538D-02-0.333D-01 Coeff: 0.924D-01 0.702D-01 0.877D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.50D-06 DE=-1.92D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.797028988120 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.797028988120 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.280D-03 0.286D-03-0.208D-05 0.167D-02-0.629D-02 Coeff-Com: -0.347D-01-0.636D-01 0.163D+00 0.939D+00 Coeff: -0.205D-04 0.280D-03 0.286D-03-0.208D-05 0.167D-02-0.629D-02 Coeff: -0.347D-01-0.636D-01 0.163D+00 0.939D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=4.73D-07 DE=-3.75D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -306.797028988122 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.21D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -306.797028988122 IErMin=11 ErrMin= 9.21D-09 ErrMax= 9.21D-09 EMaxC= 1.00D-01 BMatC= 3.20D-15 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-06-0.171D-04-0.218D-04 0.447D-04 0.216D-03 0.163D-02 Coeff-Com: -0.406D-02 0.146D-02-0.382D-01-0.374D-01 0.108D+01 Coeff: 0.171D-06-0.171D-04-0.218D-04 0.447D-04 0.216D-03 0.163D-02 Coeff: -0.406D-02 0.146D-02-0.382D-01-0.374D-01 0.108D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=9.20D-08 DE=-1.88D-12 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.797028988 A.U. after 11 cycles Convg = 0.8152D-08 -V/T = 2.2758 S**2 = 0.0000 KE= 2.404692833769D+02 PE=-9.239336402842D+02 EE= 3.045328881566D+02 Leave Link 502 at Tue Jun 3 22:50:45 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1066. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:50:46 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 Tue Jun 3 22:50:46 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 Tue Jun 3 22:50:48 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.73271769D-02 1.14061768D-15 2.17633711D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000226730 0.000000000 -0.000950126 2 6 0.003036672 0.000000000 0.003757006 3 8 -0.003263401 0.000000000 -0.002806880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757006 RMS 0.002181207 Leave Link 716 at Tue Jun 3 22:50:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004264855 RMS 0.002536209 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.74D+00 RLast= 5.27D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 A1 R1 0.02825 R2 0.00446 0.92674 A1 0.01346 0.00031 0.24879 Eigenvalues --- 0.02741 0.24961 0.92676 RFO step: Lambda=-2.12724256D-05. Quartic linear search produced a step of 0.78274. Iteration 1 RMS(Cart)= 0.01758650 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 3 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 4.23874 0.00093 0.04111 0.00036 0.04148 4.28022 R2 2.38861 -0.00426 -0.00004 -0.00476 -0.00480 2.38381 A1 2.25961 -0.00050 -0.00314 -0.00116 -0.00429 2.25532 Item Value Threshold Converged? Maximum Force 0.004265 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.023824 0.001800 NO RMS Displacement 0.017585 0.001200 NO Predicted change in Energy=-2.707513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:50:48 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.023942 0.000000 -0.146914 2 6 0 -0.007793 0.000000 2.118022 3 8 0 0.975147 0.000000 2.908658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.264994 0.000000 3 O 3.214763 1.261459 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.2859998 3.2353068 3.1512472 Leave Link 202 at Tue Jun 3 22:50:48 2008, MaxMem= 1468006400 cpu: 0.3 (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 20 alpha electrons 20 beta electrons nuclear repulsion energy 71.7904649138 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 Tue Jun 3 22:50:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1065. 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 Tue Jun 3 22:50:49 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:50:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -173.716634438578 Leave Link 401 at Tue Jun 3 22:50:50 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -306.797010230037 DIIS: error= 5.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.797010230037 IErMin= 1 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -306.797043788106 Delta-E= -0.000033558068 Rises=F Damp=F DIIS: error= 7.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -306.797043788106 IErMin= 1 ErrMin= 5.02D-04 ErrMax= 7.37D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.37D-03 Coeff-Com: 0.504D+00 0.496D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.500D+00 0.500D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.29D-03 DE=-3.36D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -306.797049983260 Delta-E= -0.000006195154 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -306.797049983260 IErMin= 1 ErrMin= 5.02D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: -0.349D-01 0.455D+00 0.580D+00 Coeff-En: 0.000D+00 0.434D+00 0.566D+00 Coeff: -0.347D-01 0.455D+00 0.579D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.11D-03 DE=-6.20D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.797059880195 Delta-E= -0.000009896935 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.797059880195 IErMin= 4 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 EnCoef did 9 forward-backward iterations Coeff-Com: -0.277D-01 0.350D+00 0.460D+00 0.218D+00 Coeff-En: 0.000D+00 0.903D-01 0.248D+00 0.662D+00 Coeff: -0.276D-01 0.349D+00 0.459D+00 0.220D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.60D-05 MaxDP=6.40D-04 DE=-9.90D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -306.797063626908 Delta-E= -0.000003746714 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -306.797063626908 IErMin= 5 ErrMin= 3.90D-05 ErrMax= 3.90D-05 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.469D-01 0.741D-01 0.118D+00 0.767D+00 Coeff: -0.625D-02 0.469D-01 0.741D-01 0.118D+00 0.767D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=8.96D-05 DE=-3.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.797063675125 Delta-E= -0.000000048217 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.797063675125 IErMin= 6 ErrMin= 5.15D-06 ErrMax= 5.15D-06 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03-0.269D-02-0.244D-03 0.441D-01 0.268D+00 0.692D+00 Coeff: -0.421D-03-0.269D-02-0.244D-03 0.441D-01 0.268D+00 0.692D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=5.05D-05 DE=-4.82D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.797063679176 Delta-E= -0.000000004051 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -306.797063679176 IErMin= 7 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 6.98D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.737D-02-0.854D-02 0.181D-01 0.104D+00 0.505D+00 Coeff-Com: 0.389D+00 Coeff: 0.274D-03-0.737D-02-0.854D-02 0.181D-01 0.104D+00 0.505D+00 Coeff: 0.389D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.47D-05 DE=-4.05D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.797063680370 Delta-E= -0.000000001194 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.797063680370 IErMin= 8 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 6.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.200D-02-0.292D-02-0.124D-03-0.246D-01 0.384D-01 Coeff-Com: 0.594D-01 0.932D+00 Coeff: 0.208D-03-0.200D-02-0.292D-02-0.124D-03-0.246D-01 0.384D-01 Coeff: 0.594D-01 0.932D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=3.30D-06 DE=-1.19D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.797063680447 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.797063680447 IErMin= 9 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 9.60D-13 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-05 0.318D-03 0.289D-03-0.377D-03-0.498D-02-0.192D-01 Coeff-Com: -0.319D-01 0.277D-01 0.103D+01 Coeff: -0.607D-05 0.318D-03 0.289D-03-0.377D-03-0.498D-02-0.192D-01 Coeff: -0.319D-01 0.277D-01 0.103D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.04D-06 DE=-7.73D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.797063680449 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.797063680449 IErMin=10 ErrMin= 9.23D-08 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 9.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.187D-03 0.301D-03-0.280D-03 0.141D-02-0.518D-02 Coeff-Com: -0.147D-01-0.619D-01 0.166D+00 0.914D+00 Coeff: -0.179D-04 0.187D-03 0.301D-03-0.280D-03 0.141D-02-0.518D-02 Coeff: -0.147D-01-0.619D-01 0.166D+00 0.914D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=3.28D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -306.797063680450 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.88D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -306.797063680450 IErMin=11 ErrMin= 5.88D-09 ErrMax= 5.88D-09 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 5.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-07-0.109D-04-0.108D-04 0.297D-04 0.352D-03 0.108D-02 Coeff-Com: 0.151D-02-0.530D-02-0.451D-01 0.174D-01 0.103D+01 Coeff: -0.931D-07-0.109D-04-0.108D-04 0.297D-04 0.352D-03 0.108D-02 Coeff: 0.151D-02-0.530D-02-0.451D-01 0.174D-01 0.103D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=7.18D-08 DE=-1.02D-12 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.797063680 A.U. after 11 cycles Convg = 0.6694D-08 -V/T = 2.2757 S**2 = 0.0000 KE= 2.404851107141D+02 PE=-9.232676735642D+02 EE= 3.041950342558D+02 Leave Link 502 at Tue Jun 3 22:50:51 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:50:52 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:50:53 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 Tue Jun 3 22:50:54 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.17443240D-02-3.77500749D-15 2.31758807D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000162425 0.000000000 0.000005801 2 6 0.001404173 0.000000000 0.001248401 3 8 -0.001566598 0.000000000 -0.001254202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566598 RMS 0.000917961 Leave Link 716 at Tue Jun 3 22:50:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001968361 RMS 0.001142145 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.28D+00 RLast= 4.20D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 A1 R1 0.02695 R2 0.01971 0.66762 A1 0.01579 -0.02110 0.24669 Eigenvalues --- 0.02512 0.24691 0.66924 RFO step: Lambda=-4.43839042D-06. Quartic linear search produced a step of 0.18537. Iteration 1 RMS(Cart)= 0.00169855 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 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 4.28022 -0.00003 0.00769 -0.00534 0.00235 4.28257 R2 2.38381 -0.00197 -0.00089 -0.00217 -0.00306 2.38075 A1 2.25532 -0.00020 -0.00080 -0.00041 -0.00121 2.25411 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-3.077249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:50:55 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.023641 0.000000 -0.147048 2 6 0 -0.007745 0.000000 2.119133 3 8 0 0.974798 0.000000 2.907680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.266236 0.000000 3 O 3.213758 1.259841 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.1969032 3.2360616 3.1519030 Leave Link 202 at Tue Jun 3 22:50:55 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 71.8095503711 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 Tue Jun 3 22:50:55 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= 1065. 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 Tue Jun 3 22:50:56 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:50:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jun 3 22:50:56 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -306.797064520449 DIIS: error= 1.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.797064520449 IErMin= 1 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.63D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=6.72D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -306.797066724622 Delta-E= -0.000002204172 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -306.797066724622 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 1.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.377D+00 0.623D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.376D+00 0.624D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=5.10D-04 DE=-2.20D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -306.797066207176 Delta-E= 0.000000517446 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -306.797066724622 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 7.98D-07 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: 0.128D-01 0.556D+00 0.431D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: 0.578D-02 0.585D+00 0.410D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=3.54D-04 DE= 5.17D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.797067126848 Delta-E= -0.000000919672 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.797067126848 IErMin= 4 ErrMin= 6.61D-05 ErrMax= 6.61D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 7.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02 0.417D+00 0.346D+00 0.236D+00 Coeff: 0.102D-02 0.417D+00 0.346D+00 0.236D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.30D-04 DE=-9.20D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -306.797067341289 Delta-E= -0.000000214442 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -306.797067341289 IErMin= 5 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.992D-01 0.141D+00 0.105D+00 0.666D+00 Coeff: -0.114D-01 0.992D-01 0.141D+00 0.105D+00 0.666D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=4.08D-05 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.797067352545 Delta-E= -0.000000011256 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.797067352545 IErMin= 6 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 9.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.495D-01 0.706D-01 0.644D-01 0.351D+00 0.472D+00 Coeff: -0.705D-02 0.495D-01 0.706D-01 0.644D-01 0.351D+00 0.472D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.87D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.797067353229 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -306.797067353229 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.604D-02-0.430D-02 0.250D-02 0.106D-01 0.294D+00 Coeff-Com: 0.703D+00 Coeff: 0.186D-03-0.604D-02-0.430D-02 0.250D-02 0.106D-01 0.294D+00 Coeff: 0.703D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.45D-07 MaxDP=1.21D-05 DE=-6.84D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.797067353337 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.797067353337 IErMin= 8 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 7.95D-12 BMatP= 5.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.228D-02-0.336D-02-0.207D-02-0.122D-01-0.344D-01 Coeff-Com: 0.218D+00 0.837D+00 Coeff: 0.252D-03-0.228D-02-0.336D-02-0.207D-02-0.122D-01-0.344D-01 Coeff: 0.218D+00 0.837D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.40D-06 DE=-1.09D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.797067353353 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.797067353353 IErMin= 9 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 7.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-04-0.135D-03-0.534D-03-0.165D-02-0.376D-02-0.505D-01 Coeff-Com: 0.288D-02 0.187D+00 0.867D+00 Coeff: 0.576D-04-0.135D-03-0.534D-03-0.165D-02-0.376D-02-0.505D-01 Coeff: 0.288D-02 0.187D+00 0.867D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=3.49D-07 DE=-1.57D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.797067353353 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.20D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.797067353353 IErMin=10 ErrMin= 7.20D-09 ErrMax= 7.20D-09 EMaxC= 1.00D-01 BMatC= 1.98D-15 BMatP= 2.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.132D-03 0.220D-03 0.903D-04 0.778D-03 0.446D-03 Coeff-Com: -0.899D-02-0.371D-01-0.593D-02 0.105D+01 Coeff: -0.133D-04 0.132D-03 0.220D-03 0.903D-04 0.778D-03 0.446D-03 Coeff: -0.899D-02-0.371D-01-0.593D-02 0.105D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=6.65D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.797067353 A.U. after 10 cycles Convg = 0.6348D-08 -V/T = 2.2757 S**2 = 0.0000 KE= 2.404892833827D+02 PE=-9.233077007216D+02 EE= 3.042117996144D+02 Leave Link 502 at Tue Jun 3 22:50:58 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:50:59 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 Tue Jun 3 22:50:59 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 Tue Jun 3 22:51:01 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.36939497D-02-3.37291865D-15 2.32552943D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000145895 0.000000000 0.000045539 2 6 0.000199724 0.000000000 0.000188704 3 8 -0.000345619 0.000000000 -0.000234243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345619 RMS 0.000174222 Leave Link 716 at Tue Jun 3 22:51:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000377791 RMS 0.000233112 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.19D+00 RLast= 4.04D-03 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 A1 R1 0.02875 R2 0.00278 0.54607 A1 0.01610 -0.06016 0.24145 Eigenvalues --- 0.02743 0.23132 0.55752 RFO step: Lambda=-2.30860391D-07. Quartic linear search produced a step of 0.22605. Iteration 1 RMS(Cart)= 0.00136689 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28257 -0.00007 0.00053 -0.00254 -0.00201 4.28055 R2 2.38075 -0.00038 -0.00069 -0.00005 -0.00074 2.38001 A1 2.25411 -0.00013 -0.00027 -0.00029 -0.00057 2.25354 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000233 0.000300 YES Maximum Displacement 0.001727 0.001800 YES RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-2.434022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:51:01 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.023353 0.000000 -0.146134 2 6 0 -0.007886 0.000000 2.118986 3 8 0 0.974651 0.000000 2.906913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.265172 0.000000 3 O 3.212025 1.259448 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.1445889 3.2395297 3.1551576 Leave Link 202 at Tue Jun 3 22:51:02 2008, MaxMem= 1468006400 cpu: 0.3 (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 20 alpha electrons 20 beta electrons nuclear repulsion energy 71.8418373414 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 Tue Jun 3 22:51:02 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= 1065. 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 Tue Jun 3 22:51:03 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:51:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jun 3 22:51:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 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= -306.797067341913 DIIS: error= 4.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.797067341913 IErMin= 1 ErrMin= 4.62D-05 ErrMax= 4.62D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=5.06D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -306.797067605403 Delta-E= -0.000000263490 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -306.797067605403 IErMin= 2 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00 0.797D+00 Coeff: 0.203D+00 0.797D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=9.13D-05 DE=-2.63D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -306.797067545769 Delta-E= 0.000000059635 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -306.797067605403 IErMin= 2 ErrMin= 2.74D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01 0.647D+00 0.335D+00 Coeff: 0.182D-01 0.647D+00 0.335D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.11D-04 DE= 5.96D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -306.797067622065 Delta-E= -0.000000076296 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.797067622065 IErMin= 4 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01 0.436D+00 0.277D+00 0.275D+00 Coeff: 0.114D-01 0.436D+00 0.277D+00 0.275D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=3.46D-05 DE=-7.63D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -306.797067634002 Delta-E= -0.000000011938 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -306.797067634002 IErMin= 5 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.120D+00 0.133D+00 0.211D+00 0.549D+00 Coeff: -0.133D-01 0.120D+00 0.133D+00 0.211D+00 0.549D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.09D-05 DE=-1.19D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -306.797067635086 Delta-E= -0.000000001083 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.797067635086 IErMin= 6 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.375D-02 0.693D-02-0.368D-02 0.499D-01 0.952D+00 Coeff: -0.143D-02-0.375D-02 0.693D-02-0.368D-02 0.499D-01 0.952D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=3.74D-06 DE=-1.08D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -306.797067635071 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -306.797067635086 IErMin= 7 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.146D-01-0.583D-02-0.269D-01-0.671D-02 0.637D+00 Coeff-Com: 0.417D+00 Coeff: 0.844D-03-0.146D-01-0.583D-02-0.269D-01-0.671D-02 0.637D+00 Coeff: 0.417D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=3.81D-06 DE= 1.51D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -306.797067635106 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -306.797067635106 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 6.81D-13 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03-0.406D-02-0.274D-02-0.927D-02-0.177D-01 0.345D-01 Coeff-Com: 0.189D+00 0.810D+00 Coeff: 0.374D-03-0.406D-02-0.274D-02-0.927D-02-0.177D-01 0.345D-01 Coeff: 0.189D+00 0.810D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=6.45D-07 DE=-3.54D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -306.797067635107 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -306.797067635107 IErMin= 9 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 3.64D-14 BMatP= 6.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-04 0.238D-03-0.877D-04-0.301D-03-0.467D-02-0.621D-01 Coeff-Com: 0.276D-02 0.232D+00 0.832D+00 Coeff: 0.329D-04 0.238D-03-0.877D-04-0.301D-03-0.467D-02-0.621D-01 Coeff: 0.276D-02 0.232D+00 0.832D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.66D-07 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -306.797067635108 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.80D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -306.797067635108 IErMin=10 ErrMin= 9.80D-09 ErrMax= 9.80D-09 EMaxC= 1.00D-01 BMatC= 2.70D-15 BMatP= 3.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-04 0.232D-03 0.472D-04 0.661D-03 0.128D-02 0.243D-02 Coeff-Com: -0.162D-01-0.343D-01-0.609D-01 0.111D+01 Coeff: -0.211D-04 0.232D-03 0.472D-04 0.661D-03 0.128D-02 0.243D-02 Coeff: -0.162D-01-0.343D-01-0.609D-01 0.111D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=2.94D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RB+HF-LYP) = -306.797067635 A.U. after 10 cycles Convg = 0.3210D-08 -V/T = 2.2757 S**2 = 0.0000 KE= 2.404896029324D+02 PE=-9.233717201287D+02 EE= 3.042432122198D+02 Leave Link 502 at Tue Jun 3 22:51:04 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:51:05 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:51:05 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 Tue Jun 3 22:51:07 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.69725086D-02 6.03017271D-15 2.31751470D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000135768 0.000000000 -0.000001774 2 6 -0.000088132 0.000000000 -0.000025043 3 8 -0.000047636 0.000000000 0.000026817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135768 RMS 0.000057560 Leave Link 716 at Tue Jun 3 22:51:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084173 RMS 0.000051073 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.16D+00 RLast= 2.22D-03 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 A1 R1 0.02373 R2 -0.00420 0.64090 A1 0.00501 -0.12522 0.21840 Eigenvalues --- 0.02359 0.18416 0.67527 RFO step: Lambda=-3.47758552D-08. Quartic linear search produced a step of 0.18292. Iteration 1 RMS(Cart)= 0.00058724 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28055 -0.00002 -0.00037 -0.00042 -0.00078 4.27977 R2 2.38001 0.00002 -0.00014 0.00008 -0.00006 2.37996 A1 2.25354 -0.00008 -0.00010 -0.00030 -0.00040 2.25314 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-2.435480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2652 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2594 -DE/DX = 0.0 ! ! A1 A(1,2,3) 129.1184 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.082 Angstoms. Leave Link 103 at Tue Jun 3 22:51:08 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.023353 0.000000 -0.146134 2 6 0 -0.007886 0.000000 2.118986 3 8 0 0.974651 0.000000 2.906913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.265172 0.000000 3 O 3.212025 1.259448 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(7-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 121.1445889 3.2395297 3.1551576 Leave Link 202 at Tue Jun 3 22:51:08 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.24283 -9.33560 -3.28357 -1.79647 -1.78827 Alpha occ. eigenvalues -- -1.78656 -0.12545 0.40131 0.53820 0.53861 Alpha occ. eigenvalues -- 0.58888 0.73364 0.73400 0.73851 0.74040 Alpha occ. eigenvalues -- 0.74077 0.74884 0.75112 0.75365 0.82087 Alpha virt. eigenvalues -- 0.89302 0.90136 1.01387 1.03420 1.04839 Alpha virt. eigenvalues -- 1.11437 1.22308 1.26030 1.42262 1.52403 Alpha virt. eigenvalues -- 1.54560 1.61038 1.64354 1.81430 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0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00303 -0.00001 24 2S -0.00011 -0.00002 0.00000 0.03378 0.00005 25 3S -0.00151 -0.00013 0.00000 0.18918 0.00010 26 4PX 0.00000 0.00388 0.00000 0.00034 -0.00071 27 4PY 0.00000 0.00000 -0.00200 0.00000 0.00000 28 4PZ -0.00040 0.00000 0.00000 0.00820 0.00000 29 5PX -0.00001 0.02817 0.00000 0.00028 -0.07405 30 5PY 0.00000 0.00000 0.01691 0.00000 0.00000 31 5PZ 0.00197 -0.00001 0.00000 -0.14358 0.00011 32 3 O 1S 0.00000 -0.00002 0.00000 -0.00011 0.00013 33 2S 0.00000 0.00031 0.00000 0.00204 -0.00230 34 3S 0.00000 0.00023 0.00000 -0.00120 -0.00251 35 4PX 0.00000 -0.00006 0.00000 -0.00219 -0.00064 36 4PY 0.00000 0.00000 0.00047 0.00000 0.00000 37 4PZ 0.00000 0.00082 0.00000 -0.00360 -0.00051 38 5PX 0.00003 0.00090 0.00000 -0.02038 -0.01112 39 5PY 0.00000 0.00000 0.00227 0.00000 0.00000 40 5PZ -0.00006 0.00106 0.00000 0.00072 -0.00035 11 12 13 14 15 11 6PY 2.89701 12 6PZ 0.00000 3.67851 13 7D 0 0.00000 0.00000 1.41885 14 7D+1 0.00000 0.00000 0.00000 1.51701 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48328 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.13634 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14743 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14593 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00209 0.00000 0.00000 0.00000 24 2S 0.00000 -0.01980 -0.00005 0.00000 0.00000 25 3S 0.00000 -0.24429 0.00107 0.00002 0.00000 26 4PX 0.00000 -0.00007 -0.00002 0.00005 0.00000 27 4PY 0.00409 0.00000 0.00000 0.00000 0.00038 28 4PZ 0.00000 -0.00038 0.00257 0.00001 0.00000 29 5PX 0.00000 -0.00019 -0.00003 0.00165 0.00000 30 5PY -0.04820 0.00000 0.00000 0.00000 0.00230 31 5PZ 0.00000 -0.08654 0.00343 -0.00001 0.00000 32 3 O 1S 0.00000 0.00068 0.00000 0.00000 0.00000 33 2S 0.00000 -0.01110 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00940 0.00001 -0.00001 0.00000 35 4PX 0.00000 0.00101 0.00000 0.00000 0.00000 36 4PY -0.00284 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00027 0.00000 0.00000 0.00000 38 5PX 0.00000 0.02095 0.00010 0.00000 0.00000 39 5PY -0.01164 0.00000 0.00000 0.00000 -0.00006 40 5PZ 0.00000 -0.00290 -0.00031 -0.00008 0.00000 16 17 18 19 20 16 7D+2 1.53141 17 7D-2 0.00000 1.53148 18 8D 0 0.00000 0.00000 0.15053 19 8D+1 0.00000 0.00000 0.00000 0.16173 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16192 21 8D+2 0.15064 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.15066 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 24 2S 0.00000 0.00000 0.00111 0.00001 0.00000 25 3S 0.00000 0.00000 0.00801 0.00008 0.00000 26 4PX 0.00000 0.00000 -0.00008 0.00106 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00346 28 4PZ 0.00000 0.00000 0.01392 0.00003 0.00000 29 5PX 0.00000 0.00000 -0.00009 0.00667 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00927 31 5PZ 0.00000 0.00000 0.00504 -0.00003 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 34 3S 0.00000 0.00000 0.00029 -0.00046 0.00000 35 4PX 0.00000 0.00000 0.00008 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 37 4PZ 0.00000 0.00000 -0.00029 -0.00004 0.00000 38 5PX 0.00000 0.00000 0.00093 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00081 40 5PZ 0.00000 0.00000 -0.00339 -0.00059 0.00000 21 22 23 24 25 21 8D+2 0.16709 22 8D-2 0.00000 0.16711 23 2 C 1S 0.00000 0.00000 2.09677 24 2S 0.00000 0.00000 -0.05067 0.49707 25 3S 0.00000 0.00000 -0.04598 0.40125 0.88924 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00010 0.00088 33 2S 0.00000 0.00000 -0.00009 0.00073 -0.01056 34 3S 0.00001 0.00000 0.00247 -0.04182 -0.06391 35 4PX 0.00000 0.00000 -0.00122 0.02391 -0.03215 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00140 0.02427 0.00122 38 5PX 0.00001 0.00000 0.00084 -0.00222 -0.09104 39 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00222 0.02013 0.01355 26 27 28 29 30 26 4PX 0.57326 27 4PY 0.00000 0.22433 28 4PZ 0.00000 0.00000 0.45068 29 5PX 0.06967 0.00000 0.00000 0.11489 30 5PY 0.00000 0.03514 0.00000 0.00000 0.03419 31 5PZ 0.00000 0.00000 0.02212 0.00000 0.00000 32 3 O 1S -0.00242 0.00000 -0.00141 -0.00041 0.00000 33 2S 0.03102 0.00000 0.01726 0.00714 0.00000 34 3S 0.02945 0.00000 0.01575 0.01516 0.00000 35 4PX 0.03654 0.00000 0.07488 -0.00087 0.00000 36 4PY 0.00000 0.05119 0.00000 0.00000 0.01750 37 4PZ 0.07437 0.00000 0.00180 -0.00655 0.00000 38 5PX -0.00054 0.00000 0.03109 -0.01136 0.00000 39 5PY 0.00000 0.06645 0.00000 0.00000 0.02838 40 5PZ 0.02798 0.00000 -0.00233 -0.01294 0.00000 31 32 33 34 35 31 5PZ 0.30172 32 3 O 1S -0.00027 2.11632 33 2S 0.00471 -0.06827 0.57286 34 3S 0.00227 -0.04576 0.41386 0.52369 35 4PX -0.00641 0.00000 0.00000 0.00000 0.89594 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01310 0.00000 0.00000 0.00000 0.00000 38 5PX -0.02770 0.00000 0.00000 0.00000 0.20576 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01307 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79328 37 4PZ 0.00000 0.84555 38 5PX 0.00000 0.00000 0.23467 39 5PY 0.20246 0.00000 0.00000 0.20372 40 5PZ 0.00000 0.19955 0.00000 0.00000 0.20277 Gross orbital populations: 1 1 1 Cu 1S 2.00559 2 2S 0.67679 3 3S 0.92547 4 4PX 1.99533 5 4PY 1.99532 6 4PZ 1.99555 7 5PX -0.24117 8 5PY -0.25711 9 5PZ -0.17839 10 6PX 2.27857 11 6PY 2.27907 12 6PZ 2.29596 13 7D 0 1.56196 14 7D+1 1.66604 15 7D-1 1.63183 16 7D+2 1.68205 17 7D-2 1.68214 18 8D 0 0.31232 19 8D+1 0.31589 20 8D-1 0.31973 21 8D+2 0.31778 22 8D-2 0.31779 23 2 C 1S 1.99847 24 2S 0.88428 25 3S 0.85804 26 4PX 0.84348 27 4PY 0.38304 28 4PZ 0.69137 29 5PX 0.13604 30 5PY 0.09535 31 5PZ 0.09321 32 3 O 1S 1.99922 33 2S 0.95820 34 3S 0.83345 35 4PX 1.19646 36 4PY 1.06204 37 4PZ 1.13952 38 5PX 0.33961 39 5PY 0.49080 40 5PZ 0.41888 Condensed to atoms (all electrons): 1 2 3 1 Cu 26.060610 -0.389092 -0.092984 2 C -0.389092 6.045212 0.327163 3 O -0.092984 0.327163 8.204003 Mulliken atomic charges: 1 1 Cu -6.578535 2 C 0.016717 3 O -0.438183 Sum of Mulliken charges= -7.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -6.578535 2 C 0.016717 3 O -0.438183 Sum of Mulliken charges= -7.00000 Electronic spatial extent (au): = 847.1864 Charge= -7.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0686 Y= 0.0000 Z= 5.8905 Tot= 5.8909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.7604 YY= -208.1425 ZZ= -226.9856 XY= 0.0000 XZ= -5.0079 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8691 YY= 7.4870 ZZ= -11.3561 XY= 0.0000 XZ= -5.0079 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1335 YYY= 0.0000 ZZZ= 27.0162 XYY= 1.1301 XXY= 0.0000 XXZ= 8.0337 XZZ= -13.9522 YZZ= 0.0000 YYZ= 15.5964 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2497.2199 YYYY= -2449.2735 ZZZZ= -3202.3418 XXXY= 0.0000 XXXZ= -57.3954 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -105.6859 ZZZY= 0.0000 XXYY= -824.1612 XXZZ= -951.9217 YYZZ= -920.8169 XXYZ= 0.0000 YYXZ= -17.5953 ZZXY= 0.0000 N-N= 7.184183734142D+01 E-N=-9.233717193403D+02 KE= 2.404896029324D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.24283 29.12598 2 O -9.33560 15.97530 3 O -3.28357 2.68857 4 O -1.79647 5.09089 5 O -1.78827 5.09248 6 O -1.78656 5.09239 7 O -0.12545 2.73800 8 O 0.40131 2.36585 9 O 0.53820 1.90495 10 O 0.53861 1.89995 11 O 0.58888 1.71248 12 O 0.73364 9.12371 13 O 0.73400 9.04140 14 O 0.73851 7.58045 15 O 0.74040 9.30538 16 O 0.74077 8.78219 17 O 0.74884 0.10540 18 O 0.75112 0.94734 19 O 0.75365 0.69199 20 O 0.82087 0.98011 21 V 0.89302 1.70092 22 V 0.90136 1.82414 23 V 1.01387 0.49967 24 V 1.03420 0.54020 25 V 1.04839 0.63655 26 V 1.11437 1.24528 27 V 1.22308 1.63600 28 V 1.26030 1.48804 29 V 1.42262 2.25687 30 V 1.52403 2.54671 31 V 1.54560 3.23317 32 V 1.61038 2.86454 33 V 1.64354 2.58007 34 V 1.81430 4.34710 35 V 1.81433 4.35995 36 V 1.86128 4.30132 37 V 1.87164 4.25588 38 V 1.92110 3.97170 39 V 2.28636 2.12433 40 V 2.61056 4.14472 Total kinetic energy from orbitals= 2.404896029324D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 22:51:09 2008, MaxMem= 1468006400 cpu: 1.6 (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: Cu1CONBOm7 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99955 -3.26862 2 Cu 1 S Val( 4S) 1.46493 0.81155 3 Cu 1 S Ryd( 5S) 0.00958 1.52290 4 Cu 1 px Cor( 3p) 1.99995 -1.77877 5 Cu 1 px Val( 4p) 1.99193 0.74387 6 Cu 1 px Ryd( 5p) 0.00310 1.10060 7 Cu 1 py Cor( 3p) 1.99997 -1.78040 8 Cu 1 py Val( 4p) 1.98982 0.74152 9 Cu 1 py Ryd( 5p) 0.00149 1.06057 10 Cu 1 pz Cor( 3p) 1.99938 -1.78665 11 Cu 1 pz Val( 4p) 1.94706 0.74095 12 Cu 1 pz Ryd( 5p) 0.01641 1.54811 13 Cu 1 dxy Val( 3d) 1.99993 0.74029 14 Cu 1 dxy Ryd( 4d) 0.00001 1.81430 15 Cu 1 dxz Val( 3d) 1.98722 0.73559 16 Cu 1 dxz Ryd( 4d) 0.00008 1.88600 17 Cu 1 dyz Val( 3d) 1.95767 0.73746 18 Cu 1 dyz Ryd( 4d) 0.00001 1.85291 19 Cu 1 dx2y2 Val( 3d) 1.99985 0.74031 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.81506 21 Cu 1 dz2 Val( 3d) 1.89246 0.74275 22 Cu 1 dz2 Ryd( 4d) 0.00044 1.96133 23 C 2 S Cor( 1S) 1.99990 -9.24668 24 C 2 S Val( 2S) 1.68512 0.51354 25 C 2 S Ryd( 3S) 0.05110 1.53507 26 C 2 px Val( 2p) 0.93593 0.89772 27 C 2 px Ryd( 3p) 0.02356 1.26054 28 C 2 py Val( 2p) 0.45932 0.83479 29 C 2 py Ryd( 3p) 0.00388 1.23445 30 C 2 pz Val( 2p) 0.79039 0.86456 31 C 2 pz Ryd( 3p) 0.02359 1.31776 32 O 3 S Cor( 1S) 1.99988 -18.02923 33 O 3 S Val( 2S) 1.76722 -0.02902 34 O 3 S Ryd( 3S) 0.00307 2.48477 35 O 3 px Val( 2p) 1.71193 0.58241 36 O 3 px Ryd( 3p) 0.00716 1.58904 37 O 3 py Val( 2p) 1.58739 0.62198 38 O 3 py Ryd( 3p) 0.00051 1.59754 39 O 3 pz Val( 2p) 1.68612 0.59092 40 O 3 pz Ryd( 3p) 0.00309 1.58257 [ 10 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -6.26085 17.99886 17.23086 0.03112 35.26085 C 2 0.02722 1.99990 3.87075 0.10213 5.97278 O 3 -0.76637 1.99988 6.75265 0.01383 8.76637 ======================================================================= * Total * -7.00000 21.99864 27.85427 0.14709 50.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99864 ( 99.9886% of 12) Valence 27.85427 ( 99.4795% of 28) Natural Minimal Basis 49.85291 ( 99.7058% of 50) Natural Rydberg Basis 0.14709 ( 0.2942% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.46)3d( 9.84)4p( 5.93)5S( 0.01)5p( 0.02) C 2 [core]2S( 1.69)2p( 2.19)3S( 0.05)3p( 0.05) O 3 [core]2S( 1.77)2p( 4.99)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.8815 0.2053 2. C 0.8815 0.0000 1.7556 3. O 0.2053 1.7556 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.0868 2. C 2.6372 3. O 1.9609 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2510 -0.0494 2. C 0.2510 0.0000 1.1121 3. O -0.0494 1.1121 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2016 2. C 1.3631 3. O 1.0627 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3413 0.0710 2. C 0.3413 0.0000 0.4701 3. O 0.0710 0.4701 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4123 2. C 0.8115 3. O 0.5411 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.21507 0.78493 6 3 0 11 1 2 0.88 2(2) 1.90 49.41821 0.58179 6 4 0 10 2 3 0.21 3(3) 1.90 48.66789 1.33211 6 4 0 10 3 3 0.88 4(4) 1.90 49.41821 0.58179 6 4 0 10 2 3 0.21 5(1) 1.80 49.41821 0.58179 6 4 0 10 1 3 0.21 6(2) 1.80 48.66789 1.33211 6 4 0 10 3 3 0.88 7(3) 1.80 49.41821 0.58179 6 4 0 10 1 3 0.21 8(1) 1.70 49.61750 0.38250 6 3 0 11 0 1 0.21 9(2) 1.70 49.61750 0.38250 6 3 0 11 0 1 0.21 10(1) 1.60 49.61750 0.38250 6 3 0 11 0 1 0.21 11(2) 1.60 49.61750 0.38250 6 3 0 11 0 1 0.21 12(1) 1.50 49.20490 0.79510 6 2 0 12 0 2 0.76 13(2) 1.50 49.20490 0.79510 6 2 0 12 0 2 0.76 14(1) 1.70 49.61750 0.38250 6 3 0 11 0 1 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 10.00000 Core 11.99863 ( 99.989% of 12) Valence Lewis 27.61887 ( 98.639% of 28) ================== ============================ Total Lewis 49.61750 ( 99.235% of 50) ----------------------------------------------------- Valence non-Lewis 0.29735 ( 0.595% of 50) Rydberg non-Lewis 0.08515 ( 0.170% of 50) ================== ============================ Total non-Lewis 0.38250 ( 0.765% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99569) BD ( 1)Cu 1 - C 2 ( 62.76%) 0.7922*Cu 1 s( 81.40%)p 0.02( 1.72%)d 0.21( 16.89%) 0.0000 0.9015 -0.0351 0.0000 0.0555 0.0162 0.0000 0.0000 0.0000 0.0000 0.1176 0.0002 0.0000 0.0000 0.1112 0.0029 0.0000 0.0000 -0.0129 -0.0021 0.3953 0.0086 ( 37.24%) 0.6102* C 2 s( 3.09%)p31.36( 96.91%) 0.0000 0.1613 0.0699 0.4925 0.0884 0.0000 0.0000 -0.8470 -0.0362 2. (1.99999) BD ( 1) C 2 - O 3 ( 21.12%) 0.4596* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 0.0000 0.0000 ( 78.88%) 0.8881* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 3. (1.99789) BD ( 2) C 2 - O 3 ( 27.74%) 0.5267* C 2 s( 22.60%)p 3.43( 77.40%) 0.0000 0.4317 0.1991 0.7098 -0.1038 0.0000 0.0000 0.5037 -0.0754 ( 72.26%) 0.8501* O 3 s( 39.03%)p 1.56( 60.97%) 0.0000 0.6242 0.0278 -0.5816 0.0290 0.0000 0.0000 -0.5198 0.0192 4. (1.99954) 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 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99995) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99938) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99990) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0023 0.0000 0.0000 0.0000 0.9994 -0.0014 0.0000 0.0000 0.0341 0.0003 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.68%)p 0.08( 0.06%)d99.99( 99.27%) 0.0000 0.0820 0.0060 0.0000 0.0059 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0221 0.0065 0.0000 0.0000 0.0407 0.0003 0.0000 0.0000 0.9803 -0.0014 -0.1732 -0.0005 12. (1.99992) LP ( 3)Cu 1 s( 15.22%)p 0.04( 0.68%)d 5.52( 84.09%) 0.0000 0.3894 0.0255 0.0000 0.0317 0.0005 0.0000 0.0000 0.0000 0.0000 0.0696 0.0314 0.0000 0.0000 -0.0843 -0.0003 0.0000 0.0000 -0.1890 0.0001 -0.8934 -0.0032 13. (1.99724) LP ( 4)Cu 1 s( 0.00%)p 1.00( 86.95%)d 0.15( 13.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9321 0.0258 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 -0.3609 0.0026 0.0000 0.0000 0.0000 0.0000 14. (1.99619) LP ( 5)Cu 1 s( 0.53%)p17.38( 9.15%)d99.99( 90.32%) -0.0002 0.0726 -0.0001 0.0001 0.2640 0.0176 0.0000 0.0000 0.0000 -0.0001 -0.1467 -0.0008 0.0000 0.0000 -0.9428 0.0035 0.0000 0.0000 0.0538 -0.0003 0.1072 0.0009 15. (1.99580) LP ( 6)Cu 1 s( 0.61%)p99.99( 92.31%)d11.63( 7.08%) -0.0001 0.0777 0.0072 0.0000 -0.9600 -0.0223 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0006 0.0000 0.0000 -0.2646 -0.0020 0.0000 0.0000 0.0138 -0.0001 0.0245 0.0013 16. (1.96628) LP ( 7)Cu 1 s( 1.94%)p49.42( 95.97%)d 1.07( 2.09%) 0.0003 0.1296 0.0513 -0.0001 -0.0608 -0.0088 0.0000 0.0000 0.0000 -0.0003 -0.9759 0.0592 0.0000 0.0000 0.1410 0.0002 0.0000 0.0000 -0.0005 0.0005 -0.0314 -0.0005 17. (1.95168) LP ( 8)Cu 1 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.3612 0.0084 0.0000 0.0000 0.0000 -0.0306 0.0000 0.0000 0.0000 0.9320 0.0003 0.0000 0.0000 0.0000 0.0000 18. (1.99359) LP ( 1) C 2 s( 77.99%)p 0.28( 22.01%) 0.0000 0.8825 -0.0315 -0.4564 -0.0275 0.0000 0.0000 -0.1036 0.0181 19. (1.98075) LP ( 1) O 3 s( 59.96%)p 0.67( 40.04%) -0.0003 0.7742 -0.0161 0.5461 0.0128 0.0000 0.0000 0.3190 0.0150 20. (1.74386) LP ( 2) O 3 s( 0.97%)p99.99( 99.03%) -0.0002 0.0982 0.0000 -0.6023 -0.0012 0.0000 0.0000 0.7922 0.0091 21. (0.00884) RY*( 1)Cu 1 s( 6.53%)p14.09( 91.99%)d 0.23( 1.48%) 0.0000 -0.0101 0.2553 0.0000 0.0136 -0.3114 0.0000 0.0000 0.0000 0.0000 0.0662 0.9046 0.0000 0.0000 -0.0095 -0.0480 0.0000 0.0000 -0.0013 0.0039 0.0417 -0.1031 22. (0.00180) RY*( 2)Cu 1 s( 71.09%)p 0.37( 26.20%)d 0.04( 2.71%) 0.0000 0.0235 0.8428 0.0000 0.0190 -0.3625 0.0000 0.0000 0.0000 0.0000 0.0266 -0.3598 0.0000 0.0000 -0.0013 -0.1210 0.0000 0.0000 -0.0019 -0.0103 0.0244 0.1083 23. (0.00015) RY*( 3)Cu 1 s( 0.01%)p99.99( 4.92%)d99.99( 95.07%) 0.0000 0.0117 -0.0026 0.0000 0.0031 -0.1531 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.1602 0.0000 0.0000 -0.0004 0.0434 0.0000 0.0000 -0.0001 0.0640 0.0024 -0.9720 24. (0.00001) RY*( 4)Cu 1 s( 20.90%)p 3.66( 76.43%)d 0.13( 2.67%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 1.08%)p 0.52( 0.56%)d90.71( 98.36%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 29. (0.00001) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.04396) RY*( 1) C 2 s( 53.17%)p 0.88( 46.83%) 0.0000 -0.0752 0.7253 -0.2020 -0.1041 0.0000 0.0000 -0.0554 -0.6431 31. (0.01642) RY*( 2) C 2 s( 2.64%)p36.82( 97.36%) 0.0000 0.0444 0.1564 -0.0103 0.9796 0.0000 0.0000 0.1173 0.0058 32. (0.00377) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.9994 0.0000 0.0000 33. (0.00066) RY*( 4) C 2 s( 40.51%)p 1.47( 59.49%) 0.0000 -0.0344 0.6356 -0.0661 -0.1008 0.0000 0.0000 -0.0356 0.7610 34. (0.00690) RY*( 1) O 3 s( 19.67%)p 4.08( 80.33%) 0.0000 0.0205 0.4430 0.0036 -0.8918 0.0000 0.0000 -0.0022 0.0890 35. (0.00201) RY*( 2) O 3 s( 3.10%)p31.29( 96.90%) 0.0000 0.0236 0.1744 -0.0041 -0.0110 0.0000 0.0000 0.0053 -0.9843 36. (0.00051) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00009) RY*( 4) O 3 s( 77.27%)p 0.29( 22.73%) 38. (0.24591) BD*( 1)Cu 1 - C 2 ( 37.24%) 0.6102*Cu 1 s( 81.40%)p 0.02( 1.72%)d 0.21( 16.89%) 0.0000 -0.9015 0.0351 0.0000 -0.0555 -0.0162 0.0000 0.0000 0.0000 0.0000 -0.1176 -0.0002 0.0000 0.0000 -0.1112 -0.0029 0.0000 0.0000 0.0129 0.0021 -0.3953 -0.0086 ( 62.76%) -0.7922* C 2 s( 3.09%)p31.36( 96.91%) 0.0000 -0.1613 -0.0699 -0.4925 -0.0884 0.0000 0.0000 0.8470 0.0362 39. (0.04682) BD*( 1) C 2 - O 3 ( 78.88%) 0.8881* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 0.0000 0.0000 ( 21.12%) -0.4596* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 40. (0.00462) BD*( 2) C 2 - O 3 ( 72.26%) 0.8501* C 2 s( 22.60%)p 3.43( 77.40%) 0.0000 0.4317 0.1991 0.7098 -0.1038 0.0000 0.0000 0.5037 -0.0754 ( 27.74%) -0.5267* O 3 s( 39.03%)p 1.56( 60.97%) 0.0000 0.6242 0.0278 -0.5816 0.0290 0.0000 0.0000 -0.5198 0.0192 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.4 0.0 -- -- -- 146.7 0.0 33.7 2. BD ( 1) C 2 - O 3 51.3 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 51.3 0.0 54.7 0.0 3.5 132.2 180.0 3.4 13. LP ( 4)Cu 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 88.2 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 175.7 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 59.1 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 37.0 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.4 0.0 -- -- -- 146.7 0.0 33.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 / 34. RY*( 1) O 3 1.32 0.96 0.032 1. BD ( 1)Cu 1 - C 2 / 35. RY*( 2) O 3 0.70 0.85 0.022 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 5.02 0.16 0.027 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.78 1.42 0.030 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.65 4.68 0.049 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.68 2.67 0.041 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.76 19.37 0.209 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.60 19.29 0.157 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.81 0.49 0.018 15. LP ( 6)Cu 1 / 31. RY*( 2) C 2 0.82 0.52 0.018 15. LP ( 6)Cu 1 / 40. BD*( 2) C 2 - O 3 0.87 0.67 0.022 16. LP ( 7)Cu 1 / 21. RY*( 1)Cu 1 0.63 0.56 0.017 16. LP ( 7)Cu 1 / 30. RY*( 1) C 2 9.61 0.60 0.068 16. LP ( 7)Cu 1 / 31. RY*( 2) C 2 0.81 0.52 0.018 16. LP ( 7)Cu 1 / 34. RY*( 1) O 3 2.43 0.94 0.043 16. LP ( 7)Cu 1 / 40. BD*( 2) C 2 - O 3 0.65 0.67 0.019 17. LP ( 8)Cu 1 / 39. BD*( 1) C 2 - O 3 4.75 0.18 0.026 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 2.63 0.77 0.040 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 1.27 1.14 0.034 19. LP ( 1) O 3 / 30. RY*( 1) C 2 9.26 1.13 0.092 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.68 1.05 0.047 20. LP ( 2) O 3 / 31. RY*( 2) C 2 3.86 0.65 0.048 20. LP ( 2) O 3 / 33. RY*( 4) C 2 0.74 0.86 0.024 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 62.10 0.28 0.117 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.70 0.78 0.059 38. BD*( 1)Cu 1 - C 2 / 33. RY*( 4) C 2 1.82 0.58 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99569 0.72293 38(g),34(v),35(v) 2. BD ( 1) C 2 - O 3 1.99999 0.53989 3. BD ( 2) C 2 - O 3 1.99789 -0.08136 30(g) 4. CR ( 1)Cu 1 1.99954 -3.26860 40(v) 5. CR ( 2)Cu 1 1.99995 -1.77876 6. CR ( 3)Cu 1 1.99997 -1.78041 7. CR ( 4)Cu 1 1.99938 -1.78655 38(g) 8. CR ( 1) C 2 1.99990 -9.24662 9. CR ( 1) O 3 1.99988 -18.03022 30(v),31(v) 10. LP ( 1)Cu 1 1.99999 0.74021 11. LP ( 2)Cu 1 1.99999 0.74080 12. LP ( 3)Cu 1 1.99992 0.74437 13. LP ( 4)Cu 1 1.99724 0.73982 32(v) 14. LP ( 5)Cu 1 1.99619 0.73536 15. LP ( 6)Cu 1 1.99580 0.74392 40(v),31(v) 16. LP ( 7)Cu 1 1.96628 0.74218 30(v),34(r),31(v),40(v) 21(g) 17. LP ( 8)Cu 1 1.95168 0.73896 39(v) 18. LP ( 1) C 2 1.99359 0.52306 21(v),22(v) 19. LP ( 1) O 3 1.98075 0.20623 30(v),31(v) 20. LP ( 2) O 3 1.74386 0.60996 38(v),31(v),33(v) 21. RY*( 1)Cu 1 0.00884 1.29739 22. RY*( 2)Cu 1 0.00180 1.66655 23. RY*( 3)Cu 1 0.00015 2.00349 24. RY*( 4)Cu 1 0.00001 1.18120 25. RY*( 5)Cu 1 0.00000 1.81431 26. RY*( 6)Cu 1 0.00000 1.86810 27. RY*( 7)Cu 1 0.00000 1.85293 28. RY*( 8)Cu 1 0.00000 1.81504 29. RY*( 9)Cu 1 0.00001 1.06085 30. RY*( 1) C 2 0.04396 1.33939 31. RY*( 2) C 2 0.01642 1.26091 32. RY*( 3) C 2 0.00377 1.23043 33. RY*( 4) C 2 0.00066 1.46668 34. RY*( 1) O 3 0.00690 1.68333 35. RY*( 2) O 3 0.00201 1.57775 36. RY*( 3) O 3 0.00051 1.59754 37. RY*( 4) O 3 0.00009 2.39020 38. BD*( 1)Cu 1 - C 2 0.24591 0.88703 33(g),22(g) 39. BD*( 1) C 2 - O 3 0.04682 0.92090 40. BD*( 2) C 2 - O 3 0.00462 1.41518 ------------------------------- Total Lewis 49.61750 ( 99.2350%) Valence non-Lewis 0.29735 ( 0.5947%) Rydberg non-Lewis 0.08515 ( 0.1703%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -7.00000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 1 14 17 13 10 11 16 15 12 Sorting of NBOs: 38 39 29 24 32 31 21 30 40 33 Sorting of NBOs: 35 36 22 34 25 28 27 26 23 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 1 14 17 13 10 11 16 15 12 Reordering of NBOs for storage: 38 39 40 29 24 32 31 21 30 33 Reordering of NBOs for storage: 35 36 22 34 25 28 27 26 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP BD LP LP LP LP LP LP LP LP Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Tue Jun 3 22:51:18 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=2.26517212 R2=1.25944818 A1=129.11843183 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(7-)\ZNAMESKI\03-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CONB Om7\\-7,1\Cu,-0.0233529863,0.,-0.1461336048\C,-0.007886405,0.,2.118985 7085\O,0.9746511224,0.,2.9069131947\\Version=IA64L-G03RevE.01\HF=-306. 7970676\RMSD=3.210e-09\RMSF=5.756e-05\Thermal=0.\Dipole=2.9017186,0.,1 5.6228341\PG=CS [SG(C1Cu1O1)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 55.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 22:51:18 2008.