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/356671/Gau-19097.inp -scrdir=/scratch/batch/356671/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 19098. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jun-2008 ****************************************** %chk=Cu1CONBOTm2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Full ,NBOread,SaveNBOs) ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 07:59:46 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTm2 ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 2 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 1.9592 R2 1.1831 A1 140.1941 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 07:59:47 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:48 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5931585 3.8876227 3.8214744 Leave Link 202 at Mon Jun 2 07:59:49 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 79.3760138333 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:59:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:59:50 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:59:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.941871507140 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 07:59:51 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.317820612564 DIIS: error= 1.48D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.317820612564 IErMin= 1 ErrMin= 1.48D-01 ErrMax= 1.48D-01 EMaxC= 1.00D-01 BMatC= 3.09D+00 BMatP= 3.09D+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= -0.217 Goal= None Shift= 0.000 Gap= 0.234 Goal= None Shift= 0.000 GapD= -0.217 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.19D-01 MaxDP=3.18D+00 OVMax= 9.72D-01 Cycle 2 Pass 1 IDiag 1: E= -308.467640627386 Delta-E= -0.149820014822 Rises=F Damp=T DIIS: error= 5.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.467640627386 IErMin= 2 ErrMin= 5.95D-02 ErrMax= 5.95D-02 EMaxC= 1.00D-01 BMatC= 5.64D-01 BMatP= 3.09D+00 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: -0.342D+00 0.134D+01 Coeff-En: 0.368D+00 0.632D+00 Coeff: 0.808D-01 0.919D+00 Gap= -0.048 Goal= None Shift= 0.000 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=5.16D-02 MaxDP=7.41D-01 DE=-1.50D-01 OVMax= 9.50D-01 Cycle 3 Pass 1 IDiag 1: E= -304.680292004686 Delta-E= 3.787348622701 Rises=F Damp=F DIIS: error= 2.95D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.467640627386 IErMin= 2 ErrMin= 5.95D-02 ErrMax= 2.95D-01 EMaxC= 1.00D-01 BMatC= 1.16D+01 BMatP= 5.64D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.418D+00 0.422D+00 0.160D+00 Coeff: 0.418D+00 0.422D+00 0.160D+00 Gap= -0.004 Goal= None Shift= 0.000 Gap= -0.034 Goal= None Shift= 0.000 RMSDP=5.79D-02 MaxDP=7.96D-01 DE= 3.79D+00 OVMax= 8.64D-01 Cycle 4 Pass 1 IDiag 1: E= -300.783243443755 Delta-E= 3.897048560931 Rises=F Damp=F DIIS: error= 6.59D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -308.467640627386 IErMin= 2 ErrMin= 5.95D-02 ErrMax= 6.59D-01 EMaxC= 1.00D-01 BMatC= 3.67D+01 BMatP= 5.64D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.703D+00 0.167D-01 0.143D+00 0.137D+00 Coeff: 0.703D+00 0.167D-01 0.143D+00 0.137D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=5.91D-02 MaxDP=1.16D+00 DE= 3.90D+00 OVMax= 9.98D-01 Cycle 5 Pass 1 IDiag 1: E= -309.052942150796 Delta-E= -8.269698707040 Rises=F Damp=F DIIS: error= 5.40D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.052942150796 IErMin= 5 ErrMin= 5.40D-02 ErrMax= 5.40D-02 EMaxC= 1.00D-01 BMatC= 5.98D-01 BMatP= 5.64D-01 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.998D-01 0.337D+00-0.340D-01 0.312D-02 0.594D+00 Coeff-En: 0.249D+00 0.336D-02 0.000D+00 0.000D+00 0.748D+00 Coeff: 0.180D+00 0.157D+00-0.157D-01 0.143D-02 0.677D+00 Gap= 0.028 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.33D-02 MaxDP=3.55D-01 DE=-8.27D+00 OVMax= 3.80D-01 Cycle 6 Pass 1 IDiag 1: E= -309.223538841865 Delta-E= -0.170596691070 Rises=F Damp=F DIIS: error= 2.62D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.223538841865 IErMin= 6 ErrMin= 2.62D-02 ErrMax= 2.62D-02 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 5.64D-01 IDIUse=3 WtCom= 7.38D-01 WtEn= 2.62D-01 Coeff-Com: 0.193D+00-0.241D+00-0.203D-01-0.211D-02 0.434D+00 0.636D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.276D+00 0.724D+00 Coeff: 0.143D+00-0.178D+00-0.149D-01-0.156D-02 0.393D+00 0.659D+00 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.19D-02 MaxDP=5.40D-01 DE=-1.71D-01 OVMax= 4.37D-01 Cycle 7 Pass 1 IDiag 1: E= -309.220585302607 Delta-E= 0.002953539258 Rises=F Damp=F DIIS: error= 4.13D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -309.223538841865 IErMin= 6 ErrMin= 2.62D-02 ErrMax= 4.13D-02 EMaxC= 1.00D-01 BMatC= 2.22D-01 BMatP= 1.59D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.510D+00 Coeff-En: 0.490D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.510D+00 Coeff: 0.490D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.18D-02 MaxDP=4.16D-01 DE= 2.95D-03 OVMax= 2.94D-01 Cycle 8 Pass 1 IDiag 1: E= -309.152631705698 Delta-E= 0.067953596909 Rises=F Damp=F DIIS: error= 7.11D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -309.223538841865 IErMin= 6 ErrMin= 2.62D-02 ErrMax= 7.11D-02 EMaxC= 1.00D-01 BMatC= 5.86D-01 BMatP= 1.59D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.426D+00 Coeff-En: 0.336D+00 0.238D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.426D+00 Coeff: 0.336D+00 0.238D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.26D-03 MaxDP=8.14D-02 DE= 6.80D-02 OVMax= 1.23D-01 Cycle 9 Pass 1 IDiag 1: E= -309.285968170234 Delta-E= -0.133336464536 Rises=F Damp=F DIIS: error= 1.19D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.285968170234 IErMin= 9 ErrMin= 1.19D-02 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 1.59D-01 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: -0.510D-01 0.295D-01 0.780D-03-0.142D-02-0.540D-01 0.250D+00 Coeff-Com: 0.135D+00 0.750D-01 0.616D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.165D+00 Coeff-En: 0.000D+00 0.000D+00 0.835D+00 Coeff: -0.449D-01 0.260D-01 0.687D-03-0.125D-02-0.476D-01 0.240D+00 Coeff: 0.119D+00 0.661D-01 0.642D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.47D-03 MaxDP=5.01D-02 DE=-1.33D-01 OVMax= 6.91D-02 Cycle 10 Pass 1 IDiag 1: E= -309.292850269694 Delta-E= -0.006882099460 Rises=F Damp=F DIIS: error= 4.47D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.292850269694 IErMin=10 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 2.52D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: -0.773D-02 0.666D-02 0.384D-03-0.256D-03-0.178D-01 0.187D-01 Coeff-Com: 0.803D-01-0.253D-01 0.322D+00 0.623D+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 0.919D-01 0.908D+00 Coeff: -0.738D-02 0.636D-02 0.367D-03-0.245D-03-0.170D-01 0.178D-01 Coeff: 0.767D-01-0.242D-01 0.312D+00 0.636D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.47D-03 MaxDP=4.70D-02 DE=-6.88D-03 OVMax= 3.80D-02 Cycle 11 Pass 1 IDiag 1: E= -309.293997298040 Delta-E= -0.001147028347 Rises=F Damp=F DIIS: error= 8.55D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.293997298040 IErMin=11 ErrMin= 8.55D-04 ErrMax= 8.55D-04 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.55D-03 Coeff-Com: -0.104D-02 0.328D-02-0.390D-04-0.754D-05 0.412D-02-0.225D-01 Coeff-Com: 0.288D-02 0.303D-02-0.996D-01 0.588D-01 0.105D+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 0.100D+01 Coeff: -0.104D-02 0.325D-02-0.386D-04-0.747D-05 0.408D-02-0.223D-01 Coeff: 0.286D-02 0.300D-02-0.988D-01 0.583D-01 0.105D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.08D-04 MaxDP=1.99D-02 DE=-1.15D-03 OVMax= 1.65D-02 Cycle 12 Pass 1 IDiag 1: E= -309.294014872372 Delta-E= -0.000017574331 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.294014872372 IErMin=12 ErrMin= 8.15D-04 ErrMax= 8.15D-04 EMaxC= 1.00D-01 BMatC= 9.57D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.15D-03 Coeff-Com: 0.689D-03-0.106D-02-0.692D-05 0.934D-04 0.385D-03 0.102D-01 Coeff-Com: -0.888D-02-0.215D-02-0.507D-01-0.102D+00 0.154D+00 0.999D+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 0.163D+00 0.837D+00 Coeff: 0.683D-03-0.105D-02-0.686D-05 0.927D-04 0.382D-03 0.101D-01 Coeff: -0.881D-02-0.214D-02-0.503D-01-0.101D+00 0.154D+00 0.998D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=6.94D-03 DE=-1.76D-05 OVMax= 7.01D-03 Cycle 13 Pass 1 IDiag 1: E= -309.294052318687 Delta-E= -0.000037446316 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.294052318687 IErMin=13 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 9.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.345D-03 0.966D-04-0.317D-07 0.112D-04 0.588D-04-0.890D-03 Coeff-Com: -0.403D-02 0.181D-02-0.472D-02-0.791D-02 0.730D-02-0.140D+00 Coeff-Com: 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: 0.100D+01 Coeff: 0.344D-03 0.964D-04-0.316D-07 0.112D-04 0.586D-04-0.889D-03 Coeff: -0.402D-02 0.181D-02-0.471D-02-0.789D-02 0.728D-02-0.140D+00 Coeff: 0.115D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=5.00D-03 DE=-3.74D-05 OVMax= 4.38D-03 Cycle 14 Pass 1 IDiag 1: E= -309.294057234010 Delta-E= -0.000004915322 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.294057234010 IErMin=14 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 6.43D-07 BMatP= 4.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.203D-03 0.626D-05-0.462D-06-0.562D-04-0.792D-03 Coeff-Com: 0.333D-03-0.107D-02 0.160D-01 0.226D-01-0.100D+00-0.158D+00 Coeff-Com: -0.409D+00 0.163D+01 Coeff: -0.550D-04 0.203D-03 0.626D-05-0.462D-06-0.562D-04-0.792D-03 Coeff: 0.333D-03-0.107D-02 0.160D-01 0.226D-01-0.100D+00-0.158D+00 Coeff: -0.409D+00 0.163D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=5.47D-03 DE=-4.92D-06 OVMax= 5.83D-03 Cycle 15 Pass 1 IDiag 1: E= -309.294060515707 Delta-E= -0.000003281697 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.294060515707 IErMin=15 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 6.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.873D-04 0.298D-05-0.657D-05-0.355D-04 0.125D-03 Coeff-Com: 0.979D-03-0.918D-04-0.107D-02-0.511D-03-0.111D-03-0.113D-01 Coeff-Com: 0.693D-01-0.360D+00 0.130D+01 Coeff: -0.104D-03 0.873D-04 0.298D-05-0.657D-05-0.355D-04 0.125D-03 Coeff: 0.979D-03-0.918D-04-0.107D-02-0.511D-03-0.111D-03-0.113D-01 Coeff: 0.693D-01-0.360D+00 0.130D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.36D-03 DE=-3.28D-06 OVMax= 2.97D-03 Cycle 16 Pass 1 IDiag 1: E= -309.294061895056 Delta-E= -0.000001379349 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.294061895056 IErMin=16 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-06-0.992D-04-0.223D-05-0.301D-05 0.484D-04 0.583D-03 Coeff-Com: -0.111D-03 0.120D-02-0.151D-01-0.231D-01 0.943D-01 0.131D+00 Coeff-Com: 0.455D+00-0.148D+01-0.474D+00 0.231D+01 Coeff: 0.389D-06-0.992D-04-0.223D-05-0.301D-05 0.484D-04 0.583D-03 Coeff: -0.111D-03 0.120D-02-0.151D-01-0.231D-01 0.943D-01 0.131D+00 Coeff: 0.455D+00-0.148D+01-0.474D+00 0.231D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=2.30D-03 DE=-1.38D-06 OVMax= 6.00D-03 Cycle 17 Pass 1 IDiag 1: E= -309.294064118553 Delta-E= -0.000002223497 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.294064118553 IErMin=16 ErrMin= 3.25D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-04-0.382D-04 0.140D-05 0.341D-05-0.549D-04-0.394D-03 Coeff-Com: -0.641D-03-0.405D-03 0.740D-02 0.103D-01-0.271D-01 0.437D-01 Coeff-Com: -0.441D+00 0.882D+00-0.947D+00-0.816D+00 0.229D+01 Coeff: 0.622D-04-0.382D-04 0.140D-05 0.341D-05-0.549D-04-0.394D-03 Coeff: -0.641D-03-0.405D-03 0.740D-02 0.103D-01-0.271D-01 0.437D-01 Coeff: -0.441D+00 0.882D+00-0.947D+00-0.816D+00 0.229D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=3.25D-03 DE=-2.22D-06 OVMax= 8.21D-03 Cycle 18 Pass 1 IDiag 1: E= -309.294066018561 Delta-E= -0.000001900008 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -309.294066018561 IErMin=18 ErrMin= 7.55D-06 ErrMax= 7.55D-06 EMaxC= 1.00D-01 BMatC= 9.12D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-05 0.122D-04-0.218D-05 0.113D-05 0.455D-04-0.703D-05 Coeff-Com: 0.794D-04-0.159D-03 0.124D-02 0.202D-02-0.177D-01-0.564D-01 Coeff-Com: 0.425D-01 0.422D-01 0.628D+00-0.514D+00-0.903D+00 0.178D+01 Coeff: -0.865D-05 0.122D-04-0.218D-05 0.113D-05 0.455D-04-0.703D-05 Coeff: 0.794D-04-0.159D-03 0.124D-02 0.202D-02-0.177D-01-0.564D-01 Coeff: 0.425D-01 0.422D-01 0.628D+00-0.514D+00-0.903D+00 0.178D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.69D-03 DE=-1.90D-06 OVMax= 4.34D-03 Cycle 19 Pass 1 IDiag 1: E= -309.294066360103 Delta-E= -0.000000341543 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -309.294066360103 IErMin=18 ErrMin= 7.55D-06 ErrMax= 8.95D-06 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 9.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-05 0.870D-05-0.218D-06-0.589D-06-0.627D-05 0.549D-04 Coeff-Com: 0.617D-04 0.807D-04-0.115D-02-0.263D-02 0.825D-02 0.150D-01 Coeff-Com: 0.559D-01-0.121D+00-0.202D+00 0.317D+00 0.125D+00-0.731D+00 Coeff-Com: 0.154D+01 Coeff: -0.304D-05 0.870D-05-0.218D-06-0.589D-06-0.627D-05 0.549D-04 Coeff: 0.617D-04 0.807D-04-0.115D-02-0.263D-02 0.825D-02 0.150D-01 Coeff: 0.559D-01-0.121D+00-0.202D+00 0.317D+00 0.125D+00-0.731D+00 Coeff: 0.154D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=3.59D-04 DE=-3.42D-07 OVMax= 9.36D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.294066381816 Delta-E= -0.000000021713 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294066381816 IErMin=20 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-05-0.139D-05 0.345D-06-0.148D-07-0.371D-05-0.235D-04 Coeff-Com: -0.277D-04 0.721D-05 0.142D-03 0.686D-03 0.378D-03 0.161D-02 Coeff-Com: -0.179D-01 0.246D-01-0.452D-01 0.259D-02 0.760D-01-0.396D-01 Coeff-Com: -0.390D+00 0.139D+01 Coeff: 0.183D-05-0.139D-05 0.345D-06-0.148D-07-0.371D-05-0.235D-04 Coeff: -0.277D-04 0.721D-05 0.142D-03 0.686D-03 0.378D-03 0.161D-02 Coeff: -0.179D-01 0.246D-01-0.452D-01 0.259D-02 0.760D-01-0.396D-01 Coeff: -0.390D+00 0.139D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=1.15D-04 DE=-2.17D-08 OVMax= 3.02D-04 Cycle 21 Pass 1 IDiag 1: E= -309.294066383569 Delta-E= -0.000000001752 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294066383569 IErMin=19 ErrMin= 1.04D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-06 0.183D-05 0.408D-08 0.235D-05-0.570D-05-0.139D-05 Coeff-Com: -0.363D-05 0.110D-04-0.725D-04-0.543D-03-0.163D-02 0.552D-02 Coeff-Com: -0.595D-02 0.335D-01-0.167D-01-0.482D-01 0.639D-01 0.891D-01 Coeff-Com: -0.720D+00 0.160D+01 Coeff: -0.758D-06 0.183D-05 0.408D-08 0.235D-05-0.570D-05-0.139D-05 Coeff: -0.363D-05 0.110D-04-0.725D-04-0.543D-03-0.163D-02 0.552D-02 Coeff: -0.595D-02 0.335D-01-0.167D-01-0.482D-01 0.639D-01 0.891D-01 Coeff: -0.720D+00 0.160D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.31D-05 DE=-1.75D-09 OVMax= 6.31D-05 Cycle 22 Pass 1 IDiag 1: E= -309.294066383686 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294066383686 IErMin=20 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-06-0.238D-06-0.736D-07 0.370D-05 0.944D-06-0.287D-06 Coeff-Com: -0.192D-04-0.744D-04-0.237D-04-0.131D-03 0.108D-02-0.479D-03 Coeff-Com: -0.388D-02 0.126D-02 0.404D-02-0.123D-02 0.161D-01-0.540D-01 Coeff-Com: -0.188D+00 0.123D+01 Coeff: 0.164D-06-0.238D-06-0.736D-07 0.370D-05 0.944D-06-0.287D-06 Coeff: -0.192D-04-0.744D-04-0.237D-04-0.131D-03 0.108D-02-0.479D-03 Coeff: -0.388D-02 0.126D-02 0.404D-02-0.123D-02 0.161D-01-0.540D-01 Coeff: -0.188D+00 0.123D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=8.36D-06 DE=-1.18D-10 OVMax= 1.19D-05 Cycle 23 Pass 1 IDiag 1: E= -309.294066383700 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294066383700 IErMin=20 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 4.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-08-0.161D-06 0.277D-06 0.171D-06 0.349D-06-0.258D-05 Coeff-Com: 0.661D-05 0.499D-04 0.115D-03-0.559D-03 0.789D-03-0.164D-02 Coeff-Com: -0.196D-03 0.418D-02-0.538D-02-0.708D-02 0.650D-01-0.141D+00 Coeff-Com: 0.149D-01 0.107D+01 Coeff: 0.593D-08-0.161D-06 0.277D-06 0.171D-06 0.349D-06-0.258D-05 Coeff: 0.661D-05 0.499D-04 0.115D-03-0.559D-03 0.789D-03-0.164D-02 Coeff: -0.196D-03 0.418D-02-0.538D-02-0.708D-02 0.650D-01-0.141D+00 Coeff: 0.149D-01 0.107D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=1.14D-06 DE=-1.39D-11 OVMax= 2.07D-06 Cycle 24 Pass 1 IDiag 1: E= -309.294066383701 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.53D-09 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294066383701 IErMin=20 ErrMin= 9.53D-09 ErrMax= 9.53D-09 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.01D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.71D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.17D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.33D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.33D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.111D-05 0.508D-05-0.534D-05 0.815D-04-0.255D-03 0.313D-03 Coeff-Com: 0.822D-04-0.446D-03 0.334D-03 0.910D-03-0.573D-02 0.164D-01 Coeff-Com: -0.230D-01-0.162D+00 0.117D+01 Coeff: -0.111D-05 0.508D-05-0.534D-05 0.815D-04-0.255D-03 0.313D-03 Coeff: 0.822D-04-0.446D-03 0.334D-03 0.910D-03-0.573D-02 0.164D-01 Coeff: -0.230D-01-0.162D+00 0.117D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.25D-07 DE=-3.41D-13 OVMax= 3.18D-07 Cycle 25 Pass 1 IDiag 1: E= -309.294066383700 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.294066383701 IErMin=16 ErrMin= 1.14D-09 ErrMax= 1.14D-09 EMaxC= 1.00D-01 BMatC= 2.66D-16 BMatP= 1.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.98D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.164D-05-0.252D-05 0.549D-05 0.160D-04-0.983D-05-0.345D-04 Coeff-Com: 0.280D-04-0.335D-04 0.230D-03-0.746D-03 0.528D-03 0.556D-02 Coeff-Com: -0.851D-02-0.201D+00 0.120D+01 Coeff: -0.164D-05-0.252D-05 0.549D-05 0.160D-04-0.983D-05-0.345D-04 Coeff: 0.280D-04-0.335D-04 0.230D-03-0.746D-03 0.528D-03 0.556D-02 Coeff: -0.851D-02-0.201D+00 0.120D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=5.52D-08 DE= 1.14D-13 OVMax= 8.80D-08 SCF Done: E(UB+HF-LYP) = -309.294066384 A.U. after 25 cycles Convg = 0.3394D-08 -V/T = 2.2878 S**2 = 0.7552 KE= 2.401749772377D+02 PE=-9.163508242389D+02 EE= 2.875057667843D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Mon Jun 2 07:59:54 2008, MaxMem= 1468006400 cpu: 9.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.89745 -9.98477 -3.96291 -2.47695 -2.46619 Alpha occ. eigenvalues -- -2.46550 -0.81988 -0.24177 -0.13545 -0.13383 Alpha occ. eigenvalues -- -0.09414 0.05526 0.05541 0.06377 0.06377 Alpha occ. eigenvalues -- 0.06949 0.17346 0.19651 Alpha virt. eigenvalues -- 0.23349 0.25833 0.26372 0.27146 0.37080 Alpha virt. eigenvalues -- 0.39787 0.40742 0.50381 0.61408 0.62764 Alpha virt. eigenvalues -- 0.79684 0.92669 0.97126 0.99886 1.04025 Alpha virt. eigenvalues -- 1.14526 1.14609 1.23239 1.24785 1.38601 Alpha virt. eigenvalues -- 1.97011 2.83873 Beta occ. eigenvalues -- -18.89525 -9.98384 -3.96301 -2.47729 -2.46614 Beta occ. eigenvalues -- -2.46551 -0.81593 -0.23763 -0.13509 -0.12102 Beta occ. eigenvalues -- -0.09146 0.05491 0.05647 0.06388 0.06398 Beta occ. eigenvalues -- 0.07012 0.17712 Beta virt. eigenvalues -- 0.23629 0.23808 0.25941 0.27370 0.28197 Beta virt. eigenvalues -- 0.37330 0.40750 0.41105 0.50532 0.61348 Beta virt. eigenvalues -- 0.63453 0.79971 0.92751 0.97207 1.00577 Beta virt. eigenvalues -- 1.04297 1.14709 1.14779 1.23505 1.24808 Beta virt. eigenvalues -- 1.38753 1.97289 2.84032 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.89745 -9.98477 -3.96291 -2.47695 -2.46619 1 1 Cu 1S 0.00020 0.00099 1.00139 -0.00629 0.00000 2 2S 0.00026 0.00156 0.00735 -0.00539 0.00000 3 3S -0.00010 0.00089 -0.00246 -0.00013 0.00000 4 4PX -0.00001 0.00000 -0.00157 0.16068 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99782 6 4PZ -0.00001 0.00014 0.00283 0.98428 0.00000 7 5PX -0.00024 0.00010 0.00005 0.00271 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01722 9 5PZ 0.00004 0.00213 -0.00183 0.01075 0.00000 10 6PX -0.00005 0.00002 -0.00001 -0.00114 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00600 12 6PZ -0.00017 -0.00024 0.00070 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0.16875 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01804 -0.01844 0.04263 0.05536 -0.04797 36 37 38 39 40 36 4PY 0.39160 37 4PZ 0.00000 0.42344 38 5PX 0.00000 -0.04886 0.07468 39 5PY 0.17447 0.00000 0.00000 0.07893 40 5PZ 0.00000 0.14562 -0.03152 0.00000 0.06061 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00685 2 2S -0.00335 0.36604 3 3S 0.00055 0.33461 0.66032 4 4PX 0.00000 0.00000 0.00000 1.99187 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99302 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00451 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00464 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00043 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00143 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 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0.00000 38 5PX 0.00002 0.00280 0.00507 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01059 -0.01667 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00119 7 5PX 0.00000 0.00330 8 5PY 0.00000 0.00000 0.00082 9 5PZ 0.00148 0.00000 0.00000 0.03340 10 6PX 0.00000 0.00147 0.00000 0.00000 0.01015 11 6PY 0.00000 0.00000 -0.00320 0.00000 0.00000 12 6PZ -0.00109 0.00000 0.00000 -0.02520 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00179 0.00000 24 2S -0.00069 0.00000 0.00000 0.02399 0.00000 25 3S 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0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.13718 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14446 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14276 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 -0.00150 0.00000 0.00000 0.00000 24 2S 0.00000 0.01470 0.00008 0.00000 0.00000 25 3S 0.00000 0.12091 0.00046 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 27 4PY 0.01930 0.00000 0.00000 0.00000 0.00144 28 4PZ 0.00000 0.00137 0.00544 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00253 0.00000 30 5PY 0.04215 0.00000 0.00000 0.00000 0.00291 31 5PZ 0.00000 -0.00529 0.00055 0.00000 0.00000 32 3 O 1S 0.00000 0.00011 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00274 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00423 0.00004 -0.00004 0.00000 35 4PX 0.00000 -0.00196 0.00000 0.00000 0.00000 36 4PY -0.00468 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00048 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00581 0.00019 -0.00001 0.00000 39 5PY -0.02048 0.00000 0.00000 0.00000 -0.00016 40 5PZ 0.00000 0.00229 -0.00045 -0.00023 0.00000 16 17 18 19 20 16 7D+2 1.54049 17 7D-2 0.00000 1.54062 18 8D 0 0.00000 0.00000 0.15035 19 8D+1 0.00000 0.00000 0.00000 0.15724 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15656 21 8D+2 0.14868 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14869 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00037 0.00000 0.00000 24 2S 0.00000 0.00000 0.00403 0.00000 0.00000 25 3S 0.00000 0.00000 0.00142 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00460 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00796 28 4PZ 0.00000 0.00000 0.01216 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00964 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.01082 31 5PZ 0.00000 0.00000 0.00059 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00009 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00080 -0.00073 0.00000 35 4PX 0.00000 0.00000 0.00031 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00044 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00193 -0.00033 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00176 40 5PZ 0.00001 0.00000 -0.00346 -0.00150 0.00000 21 22 23 24 25 21 8D+2 0.16182 22 8D-2 0.00000 0.16182 23 2 C 1S 0.00000 0.00000 2.09333 24 2S 0.00000 0.00000 -0.04888 0.48870 25 3S 0.00000 0.00000 -0.03766 0.33042 0.57741 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 -0.00030 0.00150 33 2S 0.00000 0.00000 -0.00025 0.00282 -0.01987 34 3S 0.00001 0.00000 0.00233 -0.04446 -0.05910 35 4PX 0.00000 0.00000 -0.00178 0.02778 -0.01385 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00304 0.04398 0.00064 38 5PX 0.00002 0.00000 -0.00070 0.00790 -0.02473 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00213 0.01946 0.00723 26 27 28 29 30 26 4PX 0.50816 27 4PY 0.00000 0.34577 28 4PZ 0.00000 0.00000 0.52422 29 5PX 0.05489 0.00000 0.00000 0.06407 30 5PY 0.00000 0.05367 0.00000 0.00000 0.03951 31 5PZ 0.00000 0.00000 -0.00590 0.00000 0.00000 32 3 O 1S -0.00223 0.00000 -0.00298 -0.00025 0.00000 33 2S 0.02875 0.00000 0.03660 0.00487 0.00000 34 3S 0.00960 0.00000 0.01004 0.01223 0.00000 35 4PX 0.00110 0.00000 0.10382 0.00263 0.00000 36 4PY 0.00000 0.06166 0.00000 0.00000 0.00925 37 4PZ 0.10184 0.00000 0.02047 -0.00292 0.00000 38 5PX 0.00219 0.00000 0.03343 -0.00399 0.00000 39 5PY 0.00000 0.05467 0.00000 0.00000 0.00415 40 5PZ 0.03076 0.00000 -0.00097 -0.00449 0.00000 31 32 33 34 35 31 5PZ 0.01961 32 3 O 1S -0.00005 2.11672 33 2S 0.00216 -0.06921 0.58746 34 3S 0.01305 -0.04396 0.39946 0.50085 35 4PX 0.00096 0.00000 0.00000 0.00000 0.87130 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00801 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00369 0.00000 0.00000 0.00000 0.16832 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01286 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.85075 37 4PZ 0.00000 0.84485 38 5PX 0.00000 0.00000 0.14569 39 5PY 0.19696 0.00000 0.00000 0.18598 40 5PZ 0.00000 0.14571 0.00000 0.00000 0.11825 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00284 1.00144 1.00141 0.00003 2 2S 0.69390 0.34607 0.34783 -0.00175 3 3S 0.82719 0.44263 0.38457 0.05806 4 4PX 1.99551 0.99775 0.99776 -0.00001 5 4PY 1.99569 0.99793 0.99776 0.00017 6 4PZ 1.99612 0.99807 0.99805 0.00002 7 5PX 0.01664 0.00777 0.00887 -0.00110 8 5PY 0.00292 -0.00003 0.00295 -0.00298 9 5PZ 0.06272 0.03003 0.03269 -0.00266 10 6PX 0.02090 0.00792 0.01298 -0.00506 11 6PY 0.82924 0.82727 0.00197 0.82530 12 6PZ 0.52795 0.26233 0.26561 -0.00328 13 7D 0 1.56937 0.78428 0.78508 -0.00080 14 7D+1 1.64561 0.82218 0.82343 -0.00125 15 7D-1 1.61577 0.80798 0.80778 0.00020 16 7D+2 1.68918 0.84439 0.84479 -0.00039 17 7D-2 1.68931 0.84445 0.84486 -0.00041 18 8D 0 0.30460 0.15216 0.15244 -0.00027 19 8D+1 0.31313 0.15673 0.15639 0.00034 20 8D-1 0.31621 0.15820 0.15802 0.00018 21 8D+2 0.31057 0.15549 0.15508 0.00042 22 8D-2 0.31056 0.15549 0.15506 0.00043 23 2 C 1S 1.99841 0.99920 0.99921 0.00000 24 2S 0.86649 0.43383 0.43266 0.00117 25 3S 0.75265 0.37674 0.37591 0.00083 26 4PX 0.74836 0.36810 0.38026 -0.01216 27 4PY 0.54457 0.30271 0.24186 0.06086 28 4PZ 0.79009 0.39295 0.39715 -0.00420 29 5PX 0.14821 0.07045 0.07776 -0.00731 30 5PY 0.16250 0.10784 0.05466 0.05318 31 5PZ 0.01134 -0.00036 0.01170 -0.01207 32 3 O 1S 1.99920 0.99960 0.99960 -0.00001 33 2S 0.97255 0.48741 0.48514 0.00227 34 3S 0.80266 0.40121 0.40145 -0.00024 35 4PX 1.15954 0.57723 0.58230 -0.00507 36 4PY 1.11383 0.59119 0.52264 0.06856 37 4PZ 1.14867 0.57312 0.57556 -0.00244 38 5PX 0.33410 0.16652 0.16758 -0.00106 39 5PY 0.41939 0.20696 0.21244 -0.00548 40 5PZ 0.29150 0.14475 0.14675 -0.00201 Condensed to atoms (all electrons): 1 2 3 1 Cu 20.630860 0.174386 -0.069321 2 C 0.174386 5.353877 0.494362 3 O -0.069321 0.494362 7.816407 Mulliken atomic charges: 1 1 Cu -1.735926 2 C -0.022625 3 O -0.241449 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -1.735926 2 C -0.022625 3 O -0.241449 Sum of Mulliken charges= -2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.870827 0.018664 -0.024312 2 C 0.018664 0.103174 -0.041536 3 O -0.024312 -0.041536 0.120368 Mulliken atomic spin densities: 1 1 Cu 0.865179 2 C 0.080302 3 O 0.054520 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 476.2459 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6415 Y= 0.0000 Z= 0.5327 Tot= 1.7258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3124 YY= -69.7247 ZZ= -72.7805 XY= 0.0000 XZ= -0.2258 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6268 YY= -5.7855 ZZ= -8.8413 XY= 0.0000 XZ= -0.2258 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8849 YYY= 0.0000 ZZZ= -86.5420 XYY= -5.7138 XXY= 0.0000 XXZ= -20.4348 XZZ= -15.1263 YZZ= 0.0000 YYZ= -15.4889 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5903 YYYY= -602.7470 ZZZZ= -950.4403 XXXY= 0.0000 XXXZ= -19.8448 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -50.0321 ZZZY= 0.0000 XXYY= -139.4469 XXZZ= -191.8847 YYZZ= -238.0374 XXYZ= 0.0000 YYXZ= -4.9433 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.163508244591D+02 KE= 2.401749772377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.89745 29.12275 2 O -9.98477 15.97004 3 O -3.96291 2.68836 4 O -2.47695 5.08809 5 O -2.46619 5.09314 6 O -2.46550 5.09294 7 O -0.81988 2.82421 8 O -0.24177 2.47109 9 O -0.13545 2.01279 10 O -0.13383 1.97627 11 O -0.09414 2.07152 12 O 0.05526 9.02099 13 O 0.05541 8.91439 14 O 0.06377 9.33117 15 O 0.06377 9.33552 16 O 0.06949 8.06490 17 O 0.17346 0.71093 18 O 0.19651 0.47652 19 V 0.23349 0.29589 20 V 0.25833 0.65216 21 V 0.26372 1.70660 22 V 0.27146 1.55845 23 V 0.37080 0.46262 24 V 0.39787 0.69978 25 V 0.40742 0.63881 26 V 0.50381 1.43082 27 V 0.61408 1.62811 28 V 0.62764 1.38454 29 V 0.79684 2.19066 30 V 0.92669 2.20795 31 V 0.97126 3.34000 32 V 0.99886 2.87305 33 V 1.04025 3.43169 34 V 1.14526 4.31344 35 V 1.14609 4.29615 36 V 1.23239 4.19884 37 V 1.24785 4.34147 38 V 1.38601 4.42792 39 V 1.97011 3.99954 40 V 2.83873 1.65340 Orbital energies and kinetic energies (beta): 1 2 1 O -18.89525 29.12454 2 O -9.98384 15.97084 3 O -3.96301 2.68839 4 O -2.47729 5.08821 5 O -2.46614 5.09318 6 O -2.46551 5.09292 7 O -0.81593 2.81601 8 O -0.23763 2.47194 9 O -0.13509 2.00791 10 O -0.12102 1.94392 11 O -0.09146 2.09508 12 O 0.05491 9.01973 13 O 0.05647 8.99414 14 O 0.06388 9.33575 15 O 0.06398 9.33387 16 O 0.07012 8.09498 17 O 0.17712 0.73793 18 V 0.23629 0.30248 19 V 0.23808 0.35823 20 V 0.25941 0.72088 21 V 0.27370 1.42836 22 V 0.28197 1.73687 23 V 0.37330 0.46201 24 V 0.40750 0.70744 25 V 0.41105 0.63870 26 V 0.50532 1.42546 27 V 0.61348 1.62214 28 V 0.63453 1.39076 29 V 0.79971 2.19173 30 V 0.92751 2.20820 31 V 0.97207 3.33559 32 V 1.00577 2.91188 33 V 1.04297 3.43548 34 V 1.14709 4.30745 35 V 1.14779 4.29175 36 V 1.23505 4.19000 37 V 1.24808 4.34233 38 V 1.38753 4.42446 39 V 1.97289 4.00425 40 V 2.84032 1.65170 Total kinetic energy from orbitals= 2.401749772377D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00393 -0.00140 -0.00131 2 C(13) 0.00911 10.23722 3.65289 3.41477 3 O(17) 0.02114 -12.81732 -4.57354 -4.27540 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008839 0.019045 -0.027884 2 Atom -0.073861 0.121389 -0.047528 3 Atom -0.227514 0.427020 -0.199506 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.015388 0.000000 2 Atom 0.000000 0.022398 0.000000 3 Atom 0.000000 0.044178 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0335 -4.740 -1.691 -1.581 0.3417 0.0000 0.9398 1 Cu(63) Bbb 0.0144 2.044 0.729 0.682 0.9398 0.0000 -0.3417 Bcc 0.0190 2.696 0.962 0.899 0.0000 1.0000 0.0000 Baa -0.0867 -11.631 -4.150 -3.880 0.8680 0.0000 -0.4966 2 C(13) Bbb -0.0347 -4.658 -1.662 -1.554 0.4966 0.0000 0.8680 Bcc 0.1214 16.289 5.812 5.434 0.0000 1.0000 0.0000 Baa -0.2599 18.803 6.709 6.272 0.8069 0.0000 -0.5907 3 O(17) Bbb -0.1672 12.096 4.316 4.035 0.5907 0.0000 0.8069 Bcc 0.4270 -30.899 -11.025 -10.307 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 07:59:55 2008, MaxMem= 1468006400 cpu: 2.3 (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: Cu1CONBOTm2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99860 2 Cu 1 S Val( 4S) 1.35309 3 Cu 1 S Ryd( 5S) 0.00480 4 Cu 1 px Cor( 3p) 1.99979 5 Cu 1 px Val( 4p) 0.02266 6 Cu 1 px Ryd( 5p) 0.00108 7 Cu 1 py Cor( 3p) 1.99982 8 Cu 1 py Val( 4p) 0.80388 9 Cu 1 py Ryd( 5p) 0.00247 10 Cu 1 pz Cor( 3p) 1.99844 11 Cu 1 pz Val( 4p) 0.56133 12 Cu 1 pz Ryd( 5p) 0.00697 13 Cu 1 dxy Val( 3d) 1.99988 14 Cu 1 dxy Ryd( 4d) 0.00001 15 Cu 1 dxz Val( 3d) 1.96583 16 Cu 1 dxz Ryd( 4d) 0.00012 17 Cu 1 dyz Val( 3d) 1.94032 18 Cu 1 dyz Ryd( 4d) 0.00008 19 Cu 1 dx2y2 Val( 3d) 1.99978 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 21 Cu 1 dz2 Val( 3d) 1.89809 22 Cu 1 dz2 Ryd( 4d) 0.00068 23 C 2 S Cor( 1S) 1.99978 24 C 2 S Val( 2S) 1.50602 25 C 2 S Ryd( 3S) 0.01826 26 C 2 px Val( 2p) 0.82889 27 C 2 px Ryd( 3p) 0.01247 28 C 2 py Val( 2p) 0.67944 29 C 2 py Ryd( 3p) 0.00307 30 C 2 pz Val( 2p) 0.80638 31 C 2 pz Ryd( 3p) 0.01332 32 O 3 S Cor( 1S) 1.99985 33 O 3 S Val( 2S) 1.72429 34 O 3 S Ryd( 3S) 0.00260 35 O 3 px Val( 2p) 1.63755 36 O 3 px Ryd( 3p) 0.00233 37 O 3 py Val( 2p) 1.56984 38 O 3 py Ryd( 3p) 0.00119 39 O 3 pz Val( 2p) 1.63457 40 O 3 pz Ryd( 3p) 0.00239 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.55776 17.99666 12.54487 0.01623 30.55776 C 2 0.13237 1.99978 3.82073 0.04713 5.86763 O 3 -0.57461 1.99985 6.56625 0.00851 8.57461 ======================================================================= * Total * -2.00000 21.99629 22.93184 0.07187 45.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99629 ( 99.9691% of 12) Valence 22.93184 ( 99.7037% of 23) Natural Minimal Basis 44.92813 ( 99.8403% of 45) Natural Rydberg Basis 0.07187 ( 0.1597% of 45) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.35)3d( 9.80)4p( 1.39)5p( 0.01) C 2 [core]2S( 1.51)2p( 2.31)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.84)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.0777 0.2491 2. C 1.0777 0.0000 1.8844 3. O 0.2491 1.8844 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.3268 2. C 2.9621 3. O 2.1335 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7556 -0.0320 2. C 0.7556 0.0000 1.2482 3. O -0.0320 1.2482 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.7236 2. C 2.0038 3. O 1.2163 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.8708 0.0439 2. C 0.8708 0.0000 0.5122 3. O 0.0439 0.5122 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.9147 2. C 1.3830 3. O 0.5561 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99928 -3.93365 2 Cu 1 S Val( 4S) 0.69739 0.16333 3 Cu 1 S Ryd( 5S) 0.00260 1.40575 4 Cu 1 px Cor( 3p) 0.99990 -2.46535 5 Cu 1 px Val( 4p) 0.00848 0.24448 6 Cu 1 px Ryd( 5p) 0.00050 0.39070 7 Cu 1 py Cor( 3p) 0.99994 -2.46578 8 Cu 1 py Val( 4p) 0.80321 0.21540 9 Cu 1 py Ryd( 5p) 0.00224 0.38475 10 Cu 1 pz Cor( 3p) 0.99923 -2.47143 11 Cu 1 pz Val( 4p) 0.28118 0.25668 12 Cu 1 pz Ryd( 5p) 0.00361 0.62106 13 Cu 1 dxy Val( 3d) 0.99995 0.06343 14 Cu 1 dxy Ryd( 4d) 0.00001 1.14526 15 Cu 1 dxz Val( 3d) 0.98251 0.05955 16 Cu 1 dxz Ryd( 4d) 0.00006 1.26733 17 Cu 1 dyz Val( 3d) 0.97030 0.06208 18 Cu 1 dyz Ryd( 4d) 0.00007 1.22093 19 Cu 1 dx2y2 Val( 3d) 0.99990 0.06344 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.14636 21 Cu 1 dz2 Val( 3d) 0.94884 0.06186 22 Cu 1 dz2 Ryd( 4d) 0.00035 1.59791 23 C 2 S Cor( 1S) 0.99989 -9.87179 24 C 2 S Val( 2S) 0.75447 -0.11530 25 C 2 S Ryd( 3S) 0.00912 1.16714 26 C 2 px Val( 2p) 0.40506 0.23239 27 C 2 px Ryd( 3p) 0.00599 0.64158 28 C 2 py Val( 2p) 0.40431 0.17175 29 C 2 py Ryd( 3p) 0.00208 0.61889 30 C 2 pz Val( 2p) 0.39814 0.23152 31 C 2 pz Ryd( 3p) 0.00618 1.07486 32 O 3 S Cor( 1S) 0.99993 -18.65271 33 O 3 S Val( 2S) 0.86283 -0.67518 34 O 3 S Ryd( 3S) 0.00130 1.97747 35 O 3 px Val( 2p) 0.81554 -0.05403 36 O 3 px Ryd( 3p) 0.00108 0.98385 37 O 3 py Val( 2p) 0.81697 -0.02986 38 O 3 py Ryd( 3p) 0.00094 0.99454 39 O 3 pz Val( 2p) 0.81555 -0.06989 40 O 3 pz Ryd( 3p) 0.00109 0.98846 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.19953 8.99834 6.69176 0.00943 15.69953 C 2 0.01476 0.99989 1.96198 0.02337 2.98524 O 3 -0.31523 0.99993 3.31089 0.00442 4.31523 ======================================================================= * Total * -1.50000 10.99816 11.96462 0.03722 23.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99816 ( 99.9693% of 6) Valence 11.96462 ( 99.7052% of 12) Natural Minimal Basis 22.96278 ( 99.8382% of 23) Natural Rydberg Basis 0.03722 ( 0.1618% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.70)3d( 4.90)4p( 1.09)5p( 0.01) C 2 [core]2S( 0.75)2p( 1.21)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.86)2p( 2.45) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3431 0.0874 2. C 0.3431 0.0000 0.4440 3. O 0.0874 0.4440 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4305 2. C 0.7871 3. O 0.5314 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4234 -0.0259 2. C 0.4234 0.0000 0.6063 3. O -0.0259 0.6063 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3975 2. C 1.0297 3. O 0.5804 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5968 -0.0803 2. C 0.5968 0.0000 0.1951 3. O -0.0803 0.1951 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5165 2. C 0.7919 3. O 0.1147 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 22.41337 0.58663 6 5 0 7 3 3 0.09 2(2) 0.90 22.13363 0.86637 6 6 0 6 2 2 0.00 3(3) 0.90 22.41559 0.58441 6 3 0 9 3 3 0.34 4(4) 0.90 21.79381 1.20619 6 4 0 8 4 4 0.44 5(5) 0.90 22.24854 0.75146 6 3 0 9 3 3 0.44 6(6) 0.90 22.24854 0.75146 6 3 0 9 3 3 0.44 7(7) 0.90 22.24854 0.75146 6 3 0 9 3 3 0.44 8(8) 0.90 22.24854 0.75146 6 3 0 9 3 3 0.44 9(9) 0.90 22.24854 0.75146 6 3 0 9 3 3 0.44 10(1) 0.80 22.08507 0.91493 6 1 0 11 1 3 0.34 11(2) 0.80 21.79630 1.20370 6 0 0 12 2 4 0.44 12(3) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 13(4) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 14(5) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 15(6) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 16(7) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 17(8) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 18(9) 0.80 22.01931 0.98069 6 1 0 11 1 4 0.44 19(1) 0.70 21.79630 1.20370 6 0 0 12 0 4 0.44 20(2) 0.70 21.79630 1.20370 6 0 0 12 0 4 0.44 21(1) 0.60 21.79630 1.20370 6 0 0 12 0 4 0.44 22(2) 0.60 21.79630 1.20370 6 0 0 12 0 4 0.44 23(1) 0.50 21.79630 1.20370 6 0 0 12 0 4 0.44 24(2) 0.50 21.79630 1.20370 6 0 0 12 0 4 0.44 25(1) 0.90 22.41559 0.58441 6 3 0 9 3 3 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 5.00000 Core 5.99816 ( 99.969% of 6) Valence Lewis 11.41743 ( 95.145% of 12) ================== ============================ Total Lewis 22.41559 ( 97.459% of 23) ----------------------------------------------------- Valence non-Lewis 0.56638 ( 2.463% of 23) Rydberg non-Lewis 0.01803 ( 0.078% of 23) ================== ============================ Total non-Lewis 0.58441 ( 2.541% of 23) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99999) BD ( 1) C 2 - O 3 ( 23.47%) 0.4845* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0428 0.0000 0.0000 ( 76.53%) 0.8748* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 0.0000 0.0000 2. (0.99913) BD ( 2) C 2 - O 3 ( 28.39%) 0.5328* C 2 s( 27.81%)p 2.60( 72.19%) -0.0001 -0.5116 -0.1279 -0.7948 0.0732 0.0000 0.0000 -0.2809 0.0771 ( 71.61%) 0.8462* O 3 s( 36.37%)p 1.75( 63.63%) 0.0000 -0.6023 -0.0304 0.1035 -0.0208 0.0000 0.0000 0.7903 -0.0234 3. (0.99850) BD ( 3) C 2 - O 3 ( 26.64%) 0.5162* C 2 s( 16.09%)p 5.21( 83.91%) -0.0001 -0.3960 -0.0644 0.5326 0.0017 0.0000 0.0000 -0.7440 0.0433 ( 73.36%) 0.8565* O 3 s( 7.96%)p11.56( 92.04%) 0.0000 -0.2818 -0.0136 0.8994 -0.0096 0.0000 0.0000 -0.3336 -0.0093 4. (0.99928) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99990) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99994) CR ( 3)Cu 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99923) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99989) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0011 0.0000 0.0000 0.0000 0.9965 -0.0017 0.0000 0.0000 0.0810 0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.02%)p 0.18( 0.00%)d99.99( 99.97%) 0.0000 0.0151 -0.0015 0.0000 0.0035 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0016 0.0000 0.0000 -0.0595 -0.0008 0.0000 0.0000 -0.9974 0.0017 -0.0361 0.0005 12. (0.99989) LP ( 3)Cu 1 s( 16.49%)p 0.03( 0.49%)d 5.04( 83.02%) 0.0000 0.4059 -0.0128 0.0000 0.0042 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0652 0.0245 0.0000 0.0000 0.1425 -0.0006 0.0000 0.0000 0.0306 0.0008 -0.8994 0.0017 13. (0.99965) LP ( 4)Cu 1 s( 0.00%)p 1.00( 13.04%)d 6.67( 86.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3598 0.0312 0.0000 0.0000 0.0000 -0.0820 0.0010 0.0000 0.0000 0.9289 -0.0014 0.0000 0.0000 0.0000 0.0000 14. (0.99687) LP ( 5)Cu 1 s( 6.55%)p 0.44( 2.91%)d13.81( 90.54%) 0.0000 0.2558 -0.0109 0.0000 0.0307 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.1676 -0.0028 0.0000 0.0000 -0.9493 0.0014 0.0000 0.0000 0.0621 -0.0004 -0.0205 0.0028 15. (0.81484) LP ( 6)Cu 1 s( 54.37%)p 0.40( 21.51%)d 0.44( 24.12%) 0.0000 0.7373 -0.0082 0.0000 0.0825 0.0191 0.0000 0.0000 0.0000 0.0000 -0.4558 -0.0135 0.0000 0.0000 0.2719 0.0068 0.0000 0.0000 -0.0174 -0.0004 0.4083 0.0131 16. (0.77610) LP ( 7)Cu 1 s( 0.00%)p 1.00( 86.94%)d 0.15( 13.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9315 -0.0403 0.0000 0.0000 0.0000 -0.0124 -0.0013 0.0000 0.0000 0.3611 0.0089 0.0000 0.0000 0.0000 0.0000 17. (0.11153) LP*( 8)Cu 1 s( 23.20%)p 3.21( 74.55%)d 0.10( 2.25%) 0.0000 0.4665 0.1199 0.0000 -0.0865 -0.0066 0.0000 0.0000 0.0000 0.0000 0.8447 0.1566 0.0000 0.0000 -0.0312 -0.0028 0.0000 0.0000 -0.0005 -0.0009 0.1465 0.0070 18. (0.00156) LP*( 9)Cu 1 s( 17.77%)p 4.21( 74.82%)d 0.42( 7.41%) 0.0000 -0.0012 0.4216 0.0000 -0.8139 -0.2402 0.0000 0.0000 0.0000 0.0000 -0.1578 0.0566 0.0000 0.0000 -0.0021 0.0378 0.0000 0.0000 -0.0032 -0.0199 0.0040 0.2688 19. (0.84687) LP ( 1) C 2 s( 57.69%)p 0.73( 42.31%) 0.0000 0.7575 -0.0557 -0.2702 -0.0100 0.0000 0.0000 -0.5916 0.0025 20. (0.98559) LP ( 1) O 3 s( 55.73%)p 0.79( 44.27%) -0.0003 0.7462 -0.0212 0.4238 0.0051 0.0000 0.0000 0.5128 0.0091 21. (0.00055) RY*( 1)Cu 1 s( 67.76%)p 0.40( 27.20%)d 0.07( 5.04%) 0.0000 -0.0142 0.8230 0.0000 0.3454 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0054 -0.3901 0.0000 0.0000 -0.0016 0.1092 0.0000 0.0000 0.0000 0.0384 -0.0281 -0.1904 22. (0.00015) RY*( 2)Cu 1 s( 0.90%)p61.00( 54.97%)d48.96( 44.12%) 0.0000 -0.0375 0.0872 0.0000 0.4261 -0.5608 0.0000 0.0000 0.0000 0.0000 -0.0002 0.2316 0.0000 0.0000 0.0064 -0.1976 0.0000 0.0000 0.0001 0.0325 -0.0043 0.6333 23. (0.00003) RY*( 3)Cu 1 s( 10.24%)p 8.31( 85.08%)d 0.46( 4.68%) 24. (0.00000) RY*( 4)Cu 1 s( 0.04%)p99.99( 52.99%)d99.99( 46.97%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 26. (0.00000) RY*( 6)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 7)Cu 1 s( 0.02%)p16.46( 0.38%)d99.99( 99.60%) 28. (0.00001) RY*( 8)Cu 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 29. (0.00000) RY*( 9)Cu 1 s( 2.63%)p 1.94( 5.10%)d35.03( 92.26%) 30. (0.00773) RY*( 1) C 2 s( 24.30%)p 3.12( 75.70%) 0.0000 -0.0871 0.4852 -0.1001 -0.6133 0.0000 0.0000 -0.1036 -0.6001 31. (0.00401) RY*( 2) C 2 s( 6.11%)p15.37( 93.89%) 0.0000 -0.0091 0.2470 -0.0014 0.7738 0.0000 0.0000 -0.0497 -0.5811 32. (0.00324) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0428 0.9991 0.0000 0.0000 33. (0.00005) RY*( 4) C 2 s( 68.00%)p 0.47( 32.00%) 34. (0.00114) RY*( 1) O 3 s( 1.01%)p97.90( 98.99%) 0.0000 0.0007 0.1006 0.0043 0.7453 0.0000 0.0000 0.0039 -0.6591 35. (0.00097) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 0.0000 0.0000 36. (0.00012) RY*( 3) O 3 s( 22.62%)p 3.42( 77.38%) 0.0000 -0.0296 0.4747 0.0211 0.5453 0.0000 0.0000 0.0276 0.6893 37. (0.00003) RY*( 4) O 3 s( 76.31%)p 0.31( 23.69%) 38. (0.22009) BD*( 1) C 2 - O 3 ( 76.53%) 0.8748* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0428 0.0000 0.0000 ( 23.47%) -0.4845* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 0.0000 0.0000 39. (0.02755) BD*( 2) C 2 - O 3 ( 71.61%) 0.8462* C 2 s( 27.81%)p 2.60( 72.19%) -0.0001 -0.5116 -0.1279 -0.7948 0.0732 0.0000 0.0000 -0.2809 0.0771 ( 28.39%) -0.5328* O 3 s( 36.37%)p 1.75( 63.63%) 0.0000 -0.6023 -0.0304 0.1035 -0.0208 0.0000 0.0000 0.7903 -0.0234 40. (0.20564) BD*( 3) C 2 - O 3 ( 73.36%) 0.8565* C 2 s( 16.09%)p 5.21( 83.91%) -0.0001 -0.3960 -0.0644 0.5326 0.0017 0.0000 0.0000 -0.7440 0.0433 ( 26.64%) -0.5162* O 3 s( 7.96%)p11.56( 92.04%) 0.0000 -0.2818 -0.0136 0.8994 -0.0096 0.0000 0.0000 -0.3336 -0.0093 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) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2) C 2 - O 3 39.8 0.0 74.2 0.0 34.4 173.8 180.0 33.6 3. BD ( 3) C 2 - O 3 39.8 0.0 37.3 180.0 77.1 68.9 180.0 71.3 16. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 17. LP*( 8)Cu 1 -- -- 5.3 180.0 -- -- -- -- 19. LP ( 1) C 2 -- -- 154.6 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 39.4 0.0 -- -- -- -- 38. BD*( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 40. BD*( 3) C 2 - O 3 39.8 0.0 37.3 180.0 77.1 68.9 180.0 71.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 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 4. CR ( 1)Cu 1 / 17. LP*( 8)Cu 1 1.18 4.22 0.095 15. LP ( 6)Cu 1 / 17. LP*( 8)Cu 1 1.59 0.13 0.019 15. LP ( 6)Cu 1 / 21. RY*( 1)Cu 1 0.32 0.59 0.019 15. LP ( 6)Cu 1 / 23. RY*( 3)Cu 1 0.53 0.73 0.028 16. LP ( 7)Cu 1 / 28. RY*( 8)Cu 1 0.77 0.19 0.017 17. LP*( 8)Cu 1 / 18. LP*( 9)Cu 1 1.16 0.43 0.084 17. LP*( 8)Cu 1 / 21. RY*( 1)Cu 1 0.44 0.45 0.053 17. LP*( 8)Cu 1 / 22. RY*( 2)Cu 1 0.82 0.74 0.093 17. LP*( 8)Cu 1 / 23. RY*( 3)Cu 1 2.08 0.60 0.133 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.26 4.63 0.044 4. CR ( 1)Cu 1 / 31. RY*( 2) C 2 0.22 4.62 0.040 4. CR ( 1)Cu 1 / 33. RY*( 4) C 2 0.07 5.38 0.024 4. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.04 4.71 0.018 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 1.63 4.30 0.119 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.12 3.24 0.025 5. CR ( 2)Cu 1 / 40. BD*( 3) C 2 - O 3 0.03 2.83 0.013 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.14 2.75 0.028 7. CR ( 4)Cu 1 / 30. RY*( 1) C 2 0.04 3.17 0.015 7. CR ( 4)Cu 1 / 31. RY*( 2) C 2 0.05 3.16 0.017 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.35 2.84 0.045 12. LP ( 3)Cu 1 / 34. RY*( 1) O 3 0.03 1.02 0.006 12. LP ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.06 0.70 0.008 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.19 0.53 0.013 13. LP ( 4)Cu 1 / 35. RY*( 2) O 3 0.03 0.92 0.007 13. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 1.21 0.20 0.022 14. LP ( 5)Cu 1 / 36. RY*( 3) O 3 0.04 1.11 0.008 14. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 1.19 0.70 0.037 15. LP ( 6)Cu 1 / 30. RY*( 1) C 2 0.08 0.55 0.009 15. LP ( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 8.00 0.21 0.053 16. LP ( 7)Cu 1 / 32. RY*( 3) C 2 0.30 0.42 0.016 16. LP ( 7)Cu 1 / 35. RY*( 2) O 3 0.09 0.80 0.012 16. LP ( 7)Cu 1 / 38. BD*( 1) C 2 - O 3 18.32 0.08 0.049 17. LP*( 8)Cu 1 / 30. RY*( 1) C 2 0.34 0.42 0.044 17. LP*( 8)Cu 1 / 31. RY*( 2) C 2 0.26 0.41 0.038 17. LP*( 8)Cu 1 / 33. RY*( 4) C 2 0.09 1.16 0.038 17. LP*( 8)Cu 1 / 34. RY*( 1) O 3 0.07 0.80 0.028 17. LP*( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 0.26 0.49 0.038 17. LP*( 8)Cu 1 / 40. BD*( 3) C 2 - O 3 0.64 0.08 0.016 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 17. LP*( 8)Cu 1 2.26 1.03 0.065 2. BD ( 2) C 2 - O 3 / 18. LP*( 9)Cu 1 0.13 1.46 0.018 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Cu 1 0.10 1.48 0.015 2. BD ( 2) C 2 - O 3 / 22. RY*( 2)Cu 1 0.20 1.77 0.024 2. BD ( 2) C 2 - O 3 / 23. RY*( 3)Cu 1 0.05 1.62 0.011 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Cu 1 0.71 0.56 0.027 3. BD ( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 0.26 0.99 0.020 3. BD ( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.20 1.30 0.020 3. BD ( 3) C 2 - O 3 / 24. RY*( 4)Cu 1 0.04 1.19 0.009 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 3.17 10.15 0.240 9. CR ( 1) O 3 / 17. LP*( 8)Cu 1 0.30 18.94 0.101 19. LP ( 1) C 2 / 17. LP*( 8)Cu 1 37.66 0.37 0.153 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 1.44 0.81 0.047 19. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.31 0.83 0.022 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.92 1.12 0.044 19. LP ( 1) C 2 / 23. RY*( 3)Cu 1 1.61 0.97 0.054 19. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.04 1.33 0.010 20. LP ( 1) O 3 / 17. LP*( 8)Cu 1 1.78 0.70 0.047 20. LP ( 1) O 3 / 18. LP*( 9)Cu 1 0.04 1.14 0.009 20. LP ( 1) O 3 / 22. RY*( 2)Cu 1 0.06 1.44 0.012 20. LP ( 1) O 3 / 23. RY*( 3)Cu 1 0.03 1.30 0.009 38. BD*( 1) C 2 - O 3 / 28. RY*( 8)Cu 1 1.15 0.11 0.030 40. BD*( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 0.14 0.35 0.019 40. BD*( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.08 0.66 0.021 40. BD*( 3) C 2 - O 3 / 23. RY*( 3)Cu 1 0.05 0.52 0.015 40. BD*( 3) C 2 - O 3 / 24. RY*( 4)Cu 1 0.03 0.55 0.012 within unit 2 2. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.70 1.44 0.040 2. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.88 1.11 0.044 3. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.51 1.05 0.030 3. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.60 0.64 0.028 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.42 11.05 0.086 8. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 1.18 10.24 0.156 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.59 19.35 0.284 19. LP ( 1) C 2 / 36. RY*( 3) O 3 0.58 1.27 0.037 19. LP ( 1) C 2 / 39. BD*( 2) C 2 - O 3 7.57 0.86 0.109 19. LP ( 1) C 2 / 40. BD*( 3) C 2 - O 3 12.64 0.46 0.098 20. LP ( 1) O 3 / 30. RY*( 1) C 2 6.11 1.12 0.105 38. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 3.04 0.33 0.085 38. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.29 0.71 0.082 40. BD*( 3) C 2 - O 3 / 30. RY*( 1) C 2 2.34 0.34 0.077 40. BD*( 3) C 2 - O 3 / 31. RY*( 2) C 2 3.33 0.33 0.091 40. BD*( 3) C 2 - O 3 / 34. RY*( 1) O 3 1.43 0.72 0.089 40. BD*( 3) C 2 - O 3 / 36. RY*( 3) O 3 0.64 0.81 0.063 40. BD*( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 16.41 0.41 0.214 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99928 -3.93365 40(r),17(g),30(r),31(r) 33(r),39(r) 5. CR ( 2)Cu 1 0.99990 -2.46535 39(r),40(r) 6. CR ( 3)Cu 1 0.99994 -2.46578 38(r) 7. CR ( 4)Cu 1 0.99923 -2.47143 40(r),31(r),30(r) 10. LP ( 1)Cu 1 1.00000 0.06312 11. LP ( 2)Cu 1 1.00000 0.06319 12. LP ( 3)Cu 1 0.99989 0.06656 39(r),40(r),34(r) 13. LP ( 4)Cu 1 0.99965 0.07852 38(r),32(r),35(r) 14. LP ( 5)Cu 1 0.99687 0.06953 39(r),17(g),36(r) 15. LP ( 6)Cu 1 0.81484 0.14886 40(r),17(g),23(g),21(g) 30(r) 16. LP ( 7)Cu 1 0.77610 0.19745 38(r),28(g),32(r),35(r) 17. LP*( 8)Cu 1 0.11153 0.28239 23(g),18(g),22(g),21(g) 30(r),31(r),40(r),39(r) 33(r),34(r) 18. LP*( 9)Cu 1 0.00156 0.71622 21. RY*( 1)Cu 1 0.00055 0.73548 22. RY*( 2)Cu 1 0.00015 1.02472 23. RY*( 3)Cu 1 0.00003 0.87882 24. RY*( 4)Cu 1 0.00000 0.91108 25. RY*( 5)Cu 1 0.00000 1.22087 26. RY*( 6)Cu 1 0.00000 1.14527 27. RY*( 7)Cu 1 0.00000 1.14312 28. RY*( 8)Cu 1 0.00001 0.38661 29. RY*( 9)Cu 1 0.00000 1.23849 ------------------------------- Total Lewis 15.58569 ( 99.2749%) Valence non-Lewis 0.11309 ( 0.7204%) Rydberg non-Lewis 0.00074 ( 0.0047%) ------------------------------- Total unit 1 15.69953 (100.0000%) Charge unit 1 -1.19953 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99999 -0.13239 2. BD ( 2) C 2 - O 3 0.99913 -0.74376 17(r),40(g),30(g),22(r) 18(r),21(r),23(r) 3. BD ( 3) C 2 - O 3 0.99850 -0.27424 17(r),40(g),39(g),18(r) 22(r),24(r) 8. CR ( 1) C 2 0.99989 -9.87171 17(r),40(g),36(v) 9. CR ( 1) O 3 0.99993 -18.65367 30(v),17(r) 19. LP ( 1) C 2 0.84687 -0.09240 17(r),40(g),39(g),23(r) 18(r),22(r),36(v),21(r) 29(r) 20. LP ( 1) O 3 0.98559 -0.41989 30(v),17(r),22(r),18(r) 23(r) 30. RY*( 1) C 2 0.00773 0.69884 31. RY*( 2) C 2 0.00401 0.69080 32. RY*( 3) C 2 0.00324 0.61329 33. RY*( 4) C 2 0.00005 1.44471 34. RY*( 1) O 3 0.00114 1.08186 35. RY*( 2) O 3 0.00097 0.99435 36. RY*( 3) O 3 0.00012 1.17734 37. RY*( 4) O 3 0.00003 1.68520 38. BD*( 1) C 2 - O 3 0.22009 0.28008 32(g),35(g),28(r) 39. BD*( 2) C 2 - O 3 0.02755 0.77146 40. BD*( 3) C 2 - O 3 0.20564 0.36381 39(g),31(g),30(g),34(g) 36(g),17(r),18(r),22(r) 23(r),24(r) ------------------------------- Total Lewis 6.82989 ( 93.5542%) Valence non-Lewis 0.45329 ( 6.2090%) Rydberg non-Lewis 0.01729 ( 0.2368%) ------------------------------- Total unit 2 7.30047 (100.0000%) Charge unit 2 -0.30047 Sorting of NBOs: 9 8 4 7 6 5 2 20 3 1 Sorting of NBOs: 19 10 11 12 14 13 15 16 38 17 Sorting of NBOs: 40 28 32 31 30 18 21 39 23 24 Sorting of NBOs: 35 22 34 27 26 36 25 29 33 37 Reordering of NBOs for storage: 9 8 4 7 6 5 2 20 3 1 Reordering of NBOs for storage: 19 10 11 12 14 13 15 16 38 17 Reordering of NBOs for storage: 40 18 39 28 32 31 30 21 23 24 Reordering of NBOs for storage: 35 22 34 27 26 36 25 29 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD LP LP LP LP LP LP LP LP BD* LP* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99932 -3.93373 2 Cu 1 S Val( 4S) 0.65570 0.17121 3 Cu 1 S Ryd( 5S) 0.00220 1.41305 4 Cu 1 px Cor( 3p) 0.99990 -2.46540 5 Cu 1 px Val( 4p) 0.01419 0.24706 6 Cu 1 px Ryd( 5p) 0.00058 0.39181 7 Cu 1 py Cor( 3p) 0.99988 -2.46572 8 Cu 1 py Val( 4p) 0.00067 0.25043 9 Cu 1 py Ryd( 5p) 0.00023 0.39377 10 Cu 1 pz Cor( 3p) 0.99922 -2.47174 11 Cu 1 pz Val( 4p) 0.28015 0.25936 12 Cu 1 pz Ryd( 5p) 0.00336 0.62307 13 Cu 1 dxy Val( 3d) 0.99993 0.06356 14 Cu 1 dxy Ryd( 4d) 0.00001 1.14708 15 Cu 1 dxz Val( 3d) 0.98332 0.05917 16 Cu 1 dxz Ryd( 4d) 0.00006 1.26729 17 Cu 1 dyz Val( 3d) 0.97002 0.06241 18 Cu 1 dyz Ryd( 4d) 0.00001 1.22333 19 Cu 1 dx2y2 Val( 3d) 0.99988 0.06357 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.14813 21 Cu 1 dz2 Val( 3d) 0.94926 0.06171 22 Cu 1 dz2 Ryd( 4d) 0.00033 1.59919 23 C 2 S Cor( 1S) 0.99989 -9.87093 24 C 2 S Val( 2S) 0.75155 -0.11058 25 C 2 S Ryd( 3S) 0.00914 1.17105 26 C 2 px Val( 2p) 0.42383 0.23083 27 C 2 px Ryd( 3p) 0.00649 0.64076 28 C 2 py Val( 2p) 0.27514 0.19127 29 C 2 py Ryd( 3p) 0.00099 0.62669 30 C 2 pz Val( 2p) 0.40824 0.23156 31 C 2 pz Ryd( 3p) 0.00713 1.07453 32 O 3 S Cor( 1S) 0.99993 -18.65075 33 O 3 S Val( 2S) 0.86146 -0.66818 34 O 3 S Ryd( 3S) 0.00130 1.97950 35 O 3 px Val( 2p) 0.82200 -0.05348 36 O 3 px Ryd( 3p) 0.00125 0.98405 37 O 3 py Val( 2p) 0.75287 -0.00982 38 O 3 py Ryd( 3p) 0.00025 1.00028 39 O 3 pz Val( 2p) 0.81903 -0.06854 40 O 3 pz Ryd( 3p) 0.00129 0.98886 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.35823 8.99832 5.85311 0.00680 14.85823 C 2 0.11761 0.99989 1.85875 0.02376 2.88239 O 3 -0.25938 0.99993 3.25536 0.00409 4.25938 ======================================================================= * Total * -0.50000 10.99814 10.96722 0.03465 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99814 ( 99.9690% of 6) Valence 10.96722 ( 99.7020% of 11) Natural Minimal Basis 21.96535 ( 99.8425% of 22) Natural Rydberg Basis 0.03465 ( 0.1575% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.66)3d( 4.90)4p( 0.30) C 2 [core]2S( 0.75)2p( 1.11)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.86)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2500 0.0595 2. C 0.2500 0.0000 0.5028 3. O 0.0595 0.5028 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3095 2. C 0.7528 3. O 0.5623 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3322 -0.0061 2. C 0.3322 0.0000 0.6419 3. O -0.0061 0.6419 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3261 2. C 0.9741 3. O 0.6359 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2740 0.1242 2. C 0.2740 0.0000 0.3171 3. O 0.1242 0.3171 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.3982 2. C 0.5912 3. O 0.4414 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 21.63335 0.36665 6 4 0 7 1 0 0.06 2(2) 0.90 21.50865 0.49135 6 5 0 6 1 0 0.00 3(3) 0.90 21.56831 0.43169 6 3 0 8 2 0 0.25 4(4) 0.90 20.89360 1.10640 6 2 0 9 4 0 0.50 5(5) 0.90 21.20058 0.79942 6 2 0 9 3 0 0.50 6(6) 0.90 21.20058 0.79942 6 2 0 9 3 0 0.50 7(7) 0.90 21.20058 0.79942 6 2 0 9 3 0 0.50 8(8) 0.90 21.20058 0.79942 6 2 0 9 3 0 0.50 9(9) 0.90 21.20058 0.79942 6 2 0 9 3 0 0.50 10(1) 0.80 21.65405 0.34595 6 3 0 8 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99813 ( 99.969% of 6) Valence Lewis 10.65592 ( 96.872% of 11) ================== ============================ Total Lewis 21.65405 ( 98.427% of 22) ----------------------------------------------------- Valence non-Lewis 0.32937 ( 1.497% of 22) Rydberg non-Lewis 0.01658 ( 0.075% of 22) ================== ============================ Total non-Lewis 0.34595 ( 1.573% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99858) BD ( 1)Cu 1 - C 2 ( 72.82%) 0.8533*Cu 1 s( 57.46%)p 0.39( 22.59%)d 0.35( 19.96%) 0.0000 0.7579 0.0109 0.0000 0.1192 0.0240 0.0000 0.0000 0.0000 0.0000 -0.4592 -0.0125 0.0000 0.0000 0.2398 0.0077 0.0000 0.0000 -0.0182 0.0017 0.3762 0.0095 ( 27.18%) 0.5214* C 2 s( 0.20%)p99.99( 99.80%) 0.0000 0.0413 -0.0170 0.6911 0.0888 0.0000 0.0000 -0.7134 -0.0603 2. (0.99935) BD ( 1) C 2 - O 3 ( 25.39%) 0.5039* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0318 0.0000 0.0000 ( 74.61%) 0.8638* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0040 0.0000 0.0000 3. (0.99865) BD ( 2) C 2 - O 3 ( 29.11%) 0.5396* C 2 s( 25.73%)p 2.89( 74.27%) 0.0001 0.4848 0.1490 0.6019 -0.0630 0.0000 0.0000 0.6072 -0.0881 ( 70.89%) 0.8419* O 3 s( 44.62%)p 1.24( 55.38%) 0.0000 0.6671 0.0332 -0.4347 0.0236 0.0000 0.0000 -0.6030 0.0252 4. (0.99932) 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 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (0.99990) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99988) 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 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99922) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99989) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0020 0.0000 0.0000 0.0000 0.9992 -0.0023 0.0000 0.0000 0.0407 0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0028 0.0008 0.0000 -0.0033 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0006 0.0000 0.0000 0.0659 0.0008 0.0000 0.0000 0.9978 -0.0022 0.0052 -0.0006 12. (0.99984) LP ( 3)Cu 1 s( 14.03%)p 0.03( 0.38%)d 6.10( 85.59%) 0.0000 0.3746 -0.0057 0.0000 0.0105 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0562 0.0222 0.0000 0.0000 0.1396 -0.0006 0.0000 0.0000 -0.0053 0.0022 -0.9145 0.0010 13. (0.99696) LP ( 4)Cu 1 s( 5.16%)p 0.49( 2.52%)d17.90( 92.32%) -0.0005 0.2271 -0.0054 0.0002 0.0372 -0.0042 0.0000 0.0000 0.0000 -0.0003 -0.1543 -0.0028 0.0000 0.0000 -0.9577 0.0016 0.0000 0.0000 0.0634 0.0002 -0.0437 0.0020 14. (0.97021) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0026 0.0154 0.0000 0.0000 0.0000 -0.0407 0.0004 0.0000 0.0000 0.9990 0.0012 0.0000 0.0000 0.0000 0.0000 15. (0.11320) LP*( 6)Cu 1 s( 23.51%)p 3.17( 74.46%)d 0.09( 2.03%) 0.0000 0.4713 0.1140 0.0000 -0.1071 -0.0075 0.0000 0.0000 0.0000 0.0000 0.8425 0.1524 0.0000 0.0000 -0.0356 -0.0022 0.0000 0.0000 -0.0024 0.0009 0.1377 0.0083 16. (0.00166) LP*( 7)Cu 1 s( 16.54%)p 4.61( 76.20%)d 0.44( 7.26%) 0.0000 0.0136 0.4065 0.0000 -0.8218 -0.2241 0.0000 0.0000 0.0000 0.0000 -0.1827 0.0553 0.0000 0.0000 -0.0007 0.0422 0.0000 0.0000 -0.0030 -0.0181 0.0072 0.2653 17. (0.00067) LP*( 8)Cu 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9956 -0.0129 0.0000 0.0000 0.0000 0.0023 0.0481 0.0000 0.0000 -0.0022 -0.0797 0.0000 0.0000 0.0000 0.0000 18. (0.89636) LP ( 1) C 2 s( 75.64%)p 0.32( 24.36%) -0.0004 0.8693 -0.0264 -0.3777 -0.0224 0.0000 0.0000 -0.3169 -0.0092 19. (0.98524) LP ( 1) O 3 s( 55.34%)p 0.81( 44.66%) -0.0003 0.7436 -0.0217 0.4241 0.0059 0.0000 0.0000 0.5163 0.0099 20. (0.81075) LP ( 2) O 3 s( 0.10%)p99.99( 99.90%) 0.0000 0.0313 0.0007 -0.7940 -0.0061 0.0000 0.0000 0.6071 0.0075 21. (0.00054) RY*( 1)Cu 1 s( 67.77%)p 0.39( 26.43%)d 0.09( 5.80%) 0.0000 -0.0348 0.8225 0.0000 0.3163 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0280 -0.4040 0.0000 0.0000 -0.0028 0.1179 0.0000 0.0000 0.0003 0.0439 -0.0279 -0.2035 22. (0.00016) RY*( 2)Cu 1 s( 1.91%)p29.03( 55.57%)d22.21( 42.52%) 0.0000 -0.0479 0.1298 0.0000 0.4228 -0.5582 0.0000 0.0000 0.0000 0.0000 0.0063 0.2554 0.0000 0.0000 0.0063 -0.1866 0.0000 0.0000 0.0006 0.0233 -0.0056 0.6243 23. (0.00003) RY*( 3)Cu 1 s( 10.78%)p 7.85( 84.61%)d 0.43( 4.61%) 24. (0.00000) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 26. (0.00000) RY*( 6)Cu 1 s( 2.75%)p 1.90( 5.24%)d33.46( 92.01%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 28. (0.00000) RY*( 8)Cu 1 s( 0.08%)p 2.58( 0.21%)d99.99( 99.71%) 29. (0.00000) RY*( 9)Cu 1 s( 0.01%)p 1.00( 51.80%)d 0.93( 48.19%) 30. (0.00790) RY*( 1) C 2 s( 25.88%)p 2.86( 74.12%) 0.0000 -0.0868 0.5013 -0.0889 -0.5476 0.0000 0.0000 -0.1165 -0.6479 31. (0.00510) RY*( 2) C 2 s( 0.93%)p99.99( 99.07%) 0.0000 0.0004 0.0964 -0.0890 0.7919 0.0000 0.0000 0.0602 -0.5934 32. (0.00101) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.9995 0.0000 0.0000 33. (0.00006) RY*( 4) C 2 s( 71.62%)p 0.40( 28.38%) 34. (0.00141) RY*( 1) O 3 s( 1.34%)p73.75( 98.66%) 0.0000 0.0010 0.1157 -0.0036 0.7332 0.0000 0.0000 0.0108 -0.6700 35. (0.00022) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 1.0000 0.0000 0.0000 36. (0.00012) RY*( 3) O 3 s( 24.02%)p 3.16( 75.98%) 0.0000 -0.0305 0.4892 0.0221 0.5441 0.0000 0.0000 0.0269 0.6801 37. (0.00002) RY*( 4) O 3 s( 74.58%)p 0.34( 25.42%) 38. (0.18217) BD*( 1)Cu 1 - C 2 ( 27.18%) 0.5214*Cu 1 s( 57.46%)p 0.39( 22.59%)d 0.35( 19.96%) 0.0000 -0.7579 -0.0109 0.0000 -0.1192 -0.0240 0.0000 0.0000 0.0000 0.0000 0.4592 0.0125 0.0000 0.0000 -0.2398 -0.0077 0.0000 0.0000 0.0182 -0.0017 -0.3762 -0.0095 ( 72.82%) -0.8533* C 2 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0413 0.0170 -0.6911 -0.0888 0.0000 0.0000 0.7134 0.0603 39. (0.02867) BD*( 1) C 2 - O 3 ( 74.61%) 0.8638* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0318 0.0000 0.0000 ( 25.39%) -0.5039* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0040 0.0000 0.0000 40. (0.00302) BD*( 2) C 2 - O 3 ( 70.89%) 0.8419* C 2 s( 25.73%)p 2.89( 74.27%) 0.0001 0.4848 0.1490 0.6019 -0.0630 0.0000 0.0000 0.6072 -0.0881 ( 29.11%) -0.5396* O 3 s( 44.62%)p 1.24( 55.38%) 0.0000 0.6671 0.0332 -0.4347 0.0236 0.0000 0.0000 -0.6030 0.0252 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 -- -- -- 134.8 0.0 45.2 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 46.1 0.0 6.3 144.6 180.0 4.4 15. LP*( 6)Cu 1 -- -- 6.6 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 39.3 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 52.5 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 134.8 0.0 45.2 The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.58 0.20 0.035 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.85 1.00 0.037 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 5.83 0.14 0.039 3. BD ( 2) C 2 - O 3 / 15. LP*( 6)Cu 1 1.56 1.14 0.057 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.80 1.57 0.045 3. BD ( 2) C 2 - O 3 / 38. BD*( 1)Cu 1 - C 2 0.34 1.08 0.027 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 1.22 4.22 0.096 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.33 4.64 0.049 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.28 4.16 0.048 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.92 4.82 0.084 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.93 2.70 0.070 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 3.16 10.15 0.240 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.42 11.06 0.086 9. CR ( 1) O 3 / 15. LP*( 6)Cu 1 0.30 18.93 0.101 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.61 19.36 0.285 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 1.02 0.82 0.036 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 3.93 0.24 0.039 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 1.02 0.41 0.076 15. LP*( 6)Cu 1 / 21. RY*( 1)Cu 1 0.30 0.45 0.044 15. LP*( 6)Cu 1 / 22. RY*( 2)Cu 1 0.89 0.78 0.099 15. LP*( 6)Cu 1 / 23. RY*( 3)Cu 1 1.88 0.59 0.125 15. LP*( 6)Cu 1 / 30. RY*( 1) C 2 0.35 0.43 0.044 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 36.36 0.42 0.157 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 0.90 0.83 0.037 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.78 1.20 0.041 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 1.18 1.01 0.046 18. LP ( 1) C 2 / 30. RY*( 1) C 2 0.25 0.84 0.019 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.42 0.36 0.016 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.80 0.70 0.047 19. LP ( 1) O 3 / 30. RY*( 1) C 2 6.31 1.12 0.107 20. LP ( 2) O 3 / 31. RY*( 2) C 2 3.13 0.76 0.068 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.55 1.11 0.034 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 58.69 0.25 0.152 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 2.59 0.06 0.029 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.57 0.51 0.050 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.77 0.65 0.066 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.42 0.86 0.056 38. BD*( 1)Cu 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.32 0.66 0.043 39. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 0.37 0.32 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99858 0.08796 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 0.99935 -0.11959 3. BD ( 2) C 2 - O 3 0.99865 -0.86059 15(v),30(g),38(g) 4. CR ( 1)Cu 1 0.99932 -3.93378 15(g),40(v),38(g),30(v) 5. CR ( 2)Cu 1 0.99990 -2.46540 6. CR ( 3)Cu 1 0.99988 -2.46572 7. CR ( 4)Cu 1 0.99922 -2.47173 38(g) 8. CR ( 1) C 2 0.99989 -9.87146 15(v),36(v) 9. CR ( 1) O 3 0.99993 -18.65170 30(v),15(r) 10. LP ( 1)Cu 1 1.00000 0.06338 11. LP ( 2)Cu 1 1.00000 0.06326 12. LP ( 3)Cu 1 0.99984 0.06552 13. LP ( 4)Cu 1 0.99696 0.06775 40(v) 14. LP ( 5)Cu 1 0.97021 0.06269 39(v) 15. LP*( 6)Cu 1 0.11320 0.28327 23(g),16(g),38(g),22(g) 30(v),21(g) 16. LP*( 7)Cu 1 0.00166 0.69538 17. LP*( 8)Cu 1 0.00067 0.25832 18. LP ( 1) C 2 0.89636 -0.13553 15(v),23(v),16(v),22(v) 38(g),30(g) 19. LP ( 1) O 3 0.98524 -0.41276 30(v),15(r) 20. LP ( 2) O 3 0.81075 -0.02253 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00054 0.73503 22. RY*( 2)Cu 1 0.00016 1.06026 23. RY*( 3)Cu 1 0.00003 0.87161 24. RY*( 4)Cu 1 0.00000 0.39430 25. RY*( 5)Cu 1 0.00000 1.14491 26. RY*( 6)Cu 1 0.00000 1.23682 27. RY*( 7)Cu 1 0.00000 1.21698 28. RY*( 8)Cu 1 0.00000 1.14671 29. RY*( 9)Cu 1 0.00000 0.91918 30. RY*( 1) C 2 0.00790 0.70923 31. RY*( 2) C 2 0.00510 0.73562 32. RY*( 3) C 2 0.00101 0.62273 33. RY*( 4) C 2 0.00006 1.40368 34. RY*( 1) O 3 0.00141 1.08749 35. RY*( 2) O 3 0.00022 1.00063 36. RY*( 3) O 3 0.00012 1.19324 37. RY*( 4) O 3 0.00002 1.66705 38. BD*( 1)Cu 1 - C 2 0.18217 0.22401 15(g),23(g),21(g),34(v) 40(g) 39. BD*( 1) C 2 - O 3 0.02867 0.30465 40. BD*( 2) C 2 - O 3 0.00302 0.88485 ------------------------------- Total Lewis 21.65405 ( 98.4275%) Valence non-Lewis 0.32937 ( 1.4971%) Rydberg non-Lewis 0.01658 ( 0.0754%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 14 11 10 12 13 1 38 17 15 Sorting of NBOs: 39 24 32 16 30 21 31 23 40 29 Sorting of NBOs: 35 22 34 25 28 36 27 26 33 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 12 13 1 38 17 15 Reordering of NBOs for storage: 39 16 40 24 32 30 21 31 23 29 Reordering of NBOs for storage: 35 22 34 25 28 36 27 26 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* LP* LP* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 08:00:05 2008, MaxMem= 1468006400 cpu: 10.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:07 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:08 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.45834708D-01 9.02527499D-12 2.09571620D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002418225 0.000000000 -0.008274103 2 6 -0.045921132 0.000000000 -0.037757800 3 8 0.043502906 0.000000000 0.046031903 ------------------------------------------------------------------- Cartesian Forces: Max 0.046031903 RMS 0.029097822 Leave Link 716 at Mon Jun 2 08:00:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063218296 RMS 0.037164796 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15639 R2 0.00000 1.13795 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15639 0.25000 1.13795 RFO step: Lambda=-4.23448881D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04065475 RMS(Int)= 0.00052460 Iteration 2 RMS(Cart)= 0.00069936 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70235 0.00827 0.00000 0.05149 0.05149 3.75384 R2 2.23573 0.06322 0.00000 0.05535 0.05535 2.29108 A1 2.44685 -0.00887 0.00000 -0.03490 -0.03490 2.41195 Item Value Threshold Converged? Maximum Force 0.063218 0.000002 NO RMS Force 0.037165 0.000001 NO Maximum Displacement 0.040520 0.000006 NO RMS Displacement 0.040642 0.000004 NO Predicted change in Energy=-2.131921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:10 2008, MaxMem= 1468006400 cpu: 0.5 (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 0.003541 0.000000 -0.019709 2 6 0 -0.021442 0.000000 1.966581 3 8 0 0.775308 0.000000 2.880406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.986447 0.000000 3 O 3.001048 1.212389 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 196.3223386 3.7997659 3.7276188 Leave Link 202 at Mon Jun 2 08:00:10 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 78.1219615829 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:11 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 1.2829 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= -174.759741148856 Leave Link 401 at Mon Jun 2 08:00:12 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.994796722254 DIIS: error= 8.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.994796722254 IErMin= 1 ErrMin= 8.54D-02 ErrMax= 8.54D-02 EMaxC= 1.00D-01 BMatC= 1.23D+00 BMatP= 1.23D+00 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.10D-02 MaxDP=1.03D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.317847326253 Delta-E= 0.676949396001 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.48D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.994796722254 IErMin= 1 ErrMin= 8.54D-02 ErrMax= 1.48D-01 EMaxC= 1.00D+00 BMatC= 3.08D+00 BMatP= 1.23D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D+00 0.242D+00 Coeff: 0.758D+00 0.242D+00 Gap= -0.052 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.44D-02 MaxDP=1.20D+00 DE= 6.77D-01 OVMax= 9.18D-01 Cycle 3 Pass 1 IDiag 1: E= -299.731422728268 Delta-E= 8.586424597985 Rises=F Damp=F DIIS: error= 6.84D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.994796722254 IErMin= 1 ErrMin= 8.54D-02 ErrMax= 6.84D-01 EMaxC= 1.00D+00 BMatC= 4.35D+01 BMatP= 1.23D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D+00 0.314D+00 0.722D-01 Coeff: 0.613D+00 0.314D+00 0.722D-01 Gap= 0.016 Goal= None Shift= 0.000 Gap= -0.009 Goal= None Shift= 0.000 RMSDP=6.27D-02 MaxDP=1.20D+00 DE= 8.59D+00 OVMax= 9.89D-01 Cycle 4 Pass 1 IDiag 1: E= -309.013453169543 Delta-E= -9.282030441275 Rises=F Damp=F DIIS: error= 6.46D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.013453169543 IErMin= 4 ErrMin= 6.46D-02 ErrMax= 6.46D-02 EMaxC= 1.00D+00 BMatC= 9.16D-01 BMatP= 1.23D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D+00 0.238D+00 0.444D-01 0.493D+00 Coeff: 0.224D+00 0.238D+00 0.444D-01 0.493D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.43D-02 MaxDP=4.41D-01 DE=-9.28D+00 OVMax= 4.09D-01 Cycle 5 Pass 1 IDiag 1: E= -309.140248133324 Delta-E= -0.126794963781 Rises=F Damp=F DIIS: error= 6.00D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.140248133324 IErMin= 5 ErrMin= 6.00D-02 ErrMax= 6.00D-02 EMaxC= 1.00D+00 BMatC= 6.75D-01 BMatP= 9.16D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-01 0.103D+00-0.340D-02 0.414D+00 0.439D+00 Coeff: 0.472D-01 0.103D+00-0.340D-02 0.414D+00 0.439D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.34D-02 MaxDP=3.18D-01 DE=-1.27D-01 OVMax= 2.63D-01 Cycle 6 Pass 1 IDiag 1: E= -309.289655992241 Delta-E= -0.149407858917 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.289655992241 IErMin= 6 ErrMin= 1.22D-02 ErrMax= 1.22D-02 EMaxC= 1.00D+00 BMatC= 2.00D-02 BMatP= 6.75D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02 0.601D-01-0.447D-02-0.133D-02-0.189D-01 0.962D+00 Coeff: 0.302D-02 0.601D-01-0.447D-02-0.133D-02-0.189D-01 0.962D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.87D-03 MaxDP=1.72D-01 DE=-1.49D-01 OVMax= 1.27D-01 Cycle 7 Pass 1 IDiag 1: E= -309.294953175816 Delta-E= -0.005297183575 Rises=F Damp=F DIIS: error= 6.06D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.294953175816 IErMin= 7 ErrMin= 6.06D-03 ErrMax= 6.06D-03 EMaxC= 1.00D+00 BMatC= 3.36D-03 BMatP= 2.00D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02 0.230D-01-0.319D-02-0.166D-01-0.266D-01 0.519D+00 Coeff-Com: 0.501D+00 Coeff: 0.267D-02 0.230D-01-0.319D-02-0.166D-01-0.266D-01 0.519D+00 Coeff: 0.501D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.19D-03 MaxDP=8.55D-02 DE=-5.30D-03 OVMax= 6.86D-02 Cycle 8 Pass 1 IDiag 1: E= -309.295949743874 Delta-E= -0.000996568058 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.295949743874 IErMin= 8 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D+00 BMatC= 1.90D-03 BMatP= 3.36D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.618D-02 0.168D-03-0.760D-02-0.895D-02 0.911D-01 Coeff-Com: 0.402D+00 0.517D+00 Coeff: -0.291D-03 0.618D-02 0.168D-03-0.760D-02-0.895D-02 0.911D-01 Coeff: 0.402D+00 0.517D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.69D-04 MaxDP=1.93D-02 DE=-9.97D-04 OVMax= 1.96D-02 Cycle 9 Pass 1 IDiag 1: E= -309.296815966353 Delta-E= -0.000866222479 Rises=F Damp=F DIIS: error= 7.76D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.296815966353 IErMin= 9 ErrMin= 7.76D-04 ErrMax= 7.76D-04 EMaxC= 1.00D+00 BMatC= 8.95D-05 BMatP= 1.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-05-0.427D-03 0.841D-05 0.879D-03-0.193D-02-0.650D-01 Coeff-Com: 0.299D-01 0.368D-01 0.100D+01 Coeff: -0.346D-05-0.427D-03 0.841D-05 0.879D-03-0.193D-02-0.650D-01 Coeff: 0.299D-01 0.368D-01 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=5.52D-03 DE=-8.66D-04 OVMax= 4.95D-03 Cycle 10 Pass 1 IDiag 1: E= -309.296852754770 Delta-E= -0.000036788417 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.296852754770 IErMin=10 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D+00 BMatC= 9.06D-06 BMatP= 8.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-05-0.723D-03 0.163D-04 0.241D-03 0.351D-02-0.101D-01 Coeff-Com: -0.406D-01-0.868D-01-0.397D-01 0.117D+01 Coeff: -0.946D-05-0.723D-03 0.163D-04 0.241D-03 0.351D-02-0.101D-01 Coeff: -0.406D-01-0.868D-01-0.397D-01 0.117D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=3.76D-03 DE=-3.68D-05 OVMax= 5.36D-03 Cycle 11 Pass 1 IDiag 1: E= -309.296859145378 Delta-E= -0.000006390608 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.296859145378 IErMin=11 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D+00 BMatC= 3.55D-06 BMatP= 9.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-05-0.132D-03-0.109D-06 0.679D-04 0.869D-05 0.196D-01 Coeff-Com: -0.161D-01 0.601D-02-0.229D+00 0.619D-01 0.116D+01 Coeff: -0.610D-05-0.132D-03-0.109D-06 0.679D-04 0.869D-05 0.196D-01 Coeff: -0.161D-01 0.601D-02-0.229D+00 0.619D-01 0.116D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.83D-03 DE=-6.39D-06 OVMax= 4.02D-03 Cycle 12 Pass 1 IDiag 1: E= -309.296863244130 Delta-E= -0.000004098752 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.296863244130 IErMin=12 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D+00 BMatC= 2.37D-07 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-06 0.515D-04 0.611D-06 0.124D-03-0.247D-03-0.394D-02 Coeff-Com: 0.228D-02 0.214D-02 0.465D-01-0.522D-01-0.325D+00 0.133D+01 Coeff: 0.813D-06 0.515D-04 0.611D-06 0.124D-03-0.247D-03-0.394D-02 Coeff: 0.228D-02 0.214D-02 0.465D-01-0.522D-01-0.325D+00 0.133D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.88D-05 MaxDP=1.28D-03 DE=-4.10D-06 OVMax= 3.16D-03 Cycle 13 Pass 1 IDiag 1: E= -309.296864999098 Delta-E= -0.000001754968 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.296864999098 IErMin=13 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D+00 BMatC= 1.27D-07 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-05 0.381D-04 0.962D-06 0.271D-04 0.356D-03-0.134D-01 Coeff-Com: 0.833D-02-0.888D-02 0.140D+00-0.473D-01-0.611D+00-0.767D+00 Coeff-Com: 0.230D+01 Coeff: 0.526D-05 0.381D-04 0.962D-06 0.271D-04 0.356D-03-0.134D-01 Coeff: 0.833D-02-0.888D-02 0.140D+00-0.473D-01-0.611D+00-0.767D+00 Coeff: 0.230D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=2.55D-03 DE=-1.75D-06 OVMax= 6.27D-03 Cycle 14 Pass 1 IDiag 1: E= -309.296868128415 Delta-E= -0.000003129317 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.296868128415 IErMin=14 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D+00 BMatC= 6.93D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-05-0.997D-04-0.444D-05-0.582D-04 0.349D-03 0.694D-02 Coeff-Com: -0.233D-02-0.274D-03-0.662D-01 0.147D-01 0.578D+00-0.236D+01 Coeff-Com: 0.318D-01 0.280D+01 Coeff: -0.531D-05-0.997D-04-0.444D-05-0.582D-04 0.349D-03 0.694D-02 Coeff: -0.233D-02-0.274D-03-0.662D-01 0.147D-01 0.578D+00-0.236D+01 Coeff: 0.318D-01 0.280D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=6.30D-03 DE=-3.13D-06 OVMax= 1.56D-02 Cycle 15 Pass 1 IDiag 1: E= -309.296871914475 Delta-E= -0.000003786060 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.296871914475 IErMin=14 ErrMin= 2.28D-05 ErrMax= 2.34D-05 EMaxC= 1.00D+00 BMatC= 1.06D-07 BMatP= 6.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05-0.142D-04 0.289D-07 0.632D-04-0.141D-03 0.126D-02 Coeff-Com: -0.259D-02 0.284D-02-0.137D-01 0.317D-01-0.803D-01 0.537D+00 Coeff-Com: -0.293D+00-0.492D+00 0.131D+01 Coeff: -0.251D-05-0.142D-04 0.289D-07 0.632D-04-0.141D-03 0.126D-02 Coeff: -0.259D-02 0.284D-02-0.137D-01 0.317D-01-0.803D-01 0.537D+00 Coeff: -0.293D+00-0.492D+00 0.131D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.57D-05 MaxDP=1.10D-03 DE=-3.79D-06 OVMax= 2.69D-03 Cycle 16 Pass 1 IDiag 1: E= -309.296872080249 Delta-E= -0.000000165774 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.296872080249 IErMin=16 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D+00 BMatC= 1.75D-09 BMatP= 6.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-07 0.341D-05 0.633D-06 0.749D-05-0.270D-04-0.299D-03 Coeff-Com: -0.250D-03-0.670D-04 0.157D-02 0.514D-02-0.460D-01 0.182D+00 Coeff-Com: 0.640D-01-0.342D+00 0.525D-01 0.108D+01 Coeff: -0.986D-07 0.341D-05 0.633D-06 0.749D-05-0.270D-04-0.299D-03 Coeff: -0.250D-03-0.670D-04 0.157D-02 0.514D-02-0.460D-01 0.182D+00 Coeff: 0.640D-01-0.342D+00 0.525D-01 0.108D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=3.27D-04 DE=-1.66D-07 OVMax= 7.82D-04 Cycle 17 Pass 1 IDiag 1: E= -309.296872086935 Delta-E= -0.000000006687 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.296872086935 IErMin=17 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D+00 BMatC= 1.92D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-06-0.153D-06 0.115D-07-0.170D-05 0.395D-05 0.336D-04 Coeff-Com: 0.752D-04-0.156D-03-0.151D-03-0.136D-02 0.924D-02-0.191D-01 Coeff-Com: -0.152D-01 0.463D-01-0.692D-02-0.220D+00 0.121D+01 Coeff: -0.229D-06-0.153D-06 0.115D-07-0.170D-05 0.395D-05 0.336D-04 Coeff: 0.752D-04-0.156D-03-0.151D-03-0.136D-02 0.924D-02-0.191D-01 Coeff: -0.152D-01 0.463D-01-0.692D-02-0.220D+00 0.121D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=1.74D-05 DE=-6.69D-09 OVMax= 2.04D-05 Cycle 18 Pass 1 IDiag 1: E= -309.296872087096 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -309.296872087096 IErMin=18 ErrMin= 9.79D-08 ErrMax= 9.79D-08 EMaxC= 1.00D+00 BMatC= 2.22D-12 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06-0.235D-06-0.210D-07-0.452D-07 0.904D-06 0.187D-04 Coeff-Com: 0.271D-06 0.719D-04-0.144D-03-0.418D-04 0.173D-02-0.108D-01 Coeff-Com: 0.646D-03 0.154D-01-0.586D-02-0.148D-01-0.381D+00 0.139D+01 Coeff: 0.124D-06-0.235D-06-0.210D-07-0.452D-07 0.904D-06 0.187D-04 Coeff: 0.271D-06 0.719D-04-0.144D-03-0.418D-04 0.173D-02-0.108D-01 Coeff: 0.646D-03 0.154D-01-0.586D-02-0.148D-01-0.381D+00 0.139D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.25D-05 DE=-1.61D-10 OVMax= 2.90D-05 Cycle 19 Pass 1 IDiag 1: E= -309.296872087116 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -309.296872087116 IErMin=19 ErrMin= 9.24D-08 ErrMax= 9.24D-08 EMaxC= 1.00D+00 BMatC= 1.78D-12 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-07-0.391D-07-0.262D-08 0.141D-06-0.690D-06 0.297D-05 Coeff-Com: -0.145D-04 0.134D-04-0.688D-04 0.202D-03-0.875D-03 0.329D-02 Coeff-Com: 0.232D-02-0.863D-02-0.306D-03 0.332D-01-0.283D-01-0.405D+00 Coeff-Com: 0.140D+01 Coeff: -0.218D-07-0.391D-07-0.262D-08 0.141D-06-0.690D-06 0.297D-05 Coeff: -0.145D-04 0.134D-04-0.688D-04 0.202D-03-0.875D-03 0.329D-02 Coeff: 0.232D-02-0.863D-02-0.306D-03 0.332D-01-0.283D-01-0.405D+00 Coeff: 0.140D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.74D-06 DE=-2.00D-11 OVMax= 4.50D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.296872087119 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.296872087119 IErMin=20 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D+00 BMatC= 6.41D-14 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-08-0.199D-07 0.375D-08 0.454D-07-0.880D-07 0.131D-06 Coeff-Com: 0.146D-05-0.104D-04 0.241D-04-0.585D-04 0.137D-03-0.200D-04 Coeff-Com: -0.598D-03 0.746D-03 0.737D-03-0.594D-02 0.328D-01-0.142D-01 Coeff-Com: -0.356D+00 0.134D+01 Coeff: -0.284D-08-0.199D-07 0.375D-08 0.454D-07-0.880D-07 0.131D-06 Coeff: 0.146D-05-0.104D-04 0.241D-04-0.585D-04 0.137D-03-0.200D-04 Coeff: -0.598D-03 0.746D-03 0.737D-03-0.594D-02 0.328D-01-0.142D-01 Coeff: -0.356D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=1.51D-06 DE=-2.90D-12 OVMax= 1.89D-06 Cycle 21 Pass 1 IDiag 1: E= -309.296872087119 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.08D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.296872087119 IErMin=20 ErrMin= 7.08D-09 ErrMax= 7.08D-09 EMaxC= 1.00D+00 BMatC= 1.01D-14 BMatP= 6.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.78D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.28D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.26D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.31D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.107D-05 0.527D-05-0.135D-04 0.263D-04-0.471D-04 0.969D-04 Coeff-Com: 0.273D-03-0.368D-03-0.425D-03 0.310D-02-0.163D-01 0.307D-01 Coeff-Com: 0.624D-01-0.674D+00 0.159D+01 Coeff: -0.107D-05 0.527D-05-0.135D-04 0.263D-04-0.471D-04 0.969D-04 Coeff: 0.273D-03-0.368D-03-0.425D-03 0.310D-02-0.163D-01 0.307D-01 Coeff: 0.624D-01-0.674D+00 0.159D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=6.55D-07 DE=-5.68D-14 OVMax= 1.76D-06 Cycle 22 Pass 1 IDiag 1: E= -309.296872087119 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.06D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.296872087119 IErMin=16 ErrMin= 4.06D-09 ErrMax= 4.06D-09 EMaxC= 1.00D+00 BMatC= 1.77D-15 BMatP= 1.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.34D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.116D-08 0.207D-05-0.454D-05 0.526D-05-0.268D-05-0.432D-04 Coeff-Com: 0.151D-05 0.120D-03-0.184D-03 0.465D-04-0.697D-02 0.335D-01 Coeff-Com: -0.596D-02-0.429D+00 0.141D+01 Coeff: -0.116D-08 0.207D-05-0.454D-05 0.526D-05-0.268D-05-0.432D-04 Coeff: 0.151D-05 0.120D-03-0.184D-03 0.465D-04-0.697D-02 0.335D-01 Coeff: -0.596D-02-0.429D+00 0.141D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=2.21D-07 DE=-5.68D-14 OVMax= 1.90D-07 SCF Done: E(UB+HF-LYP) = -309.296872087 A.U. after 22 cycles Convg = 0.8082D-08 -V/T = 2.2883 S**2 = 0.7532 KE= 2.400883134248D+02 PE=-9.140159920330D+02 EE= 2.865088449381D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Leave Link 502 at Mon Jun 2 08:00:14 2008, MaxMem= 1468006400 cpu: 8.1 (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= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:15 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:18 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.62147193D-01 4.27306232D-12 1.59920970D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002212881 0.000000000 -0.004432718 2 6 -0.016244313 0.000000000 -0.006395125 3 8 0.014031432 0.000000000 0.010827843 ------------------------------------------------------------------- Cartesian Forces: Max 0.016244313 RMS 0.008455402 Leave Link 716 at Mon Jun 2 08:00:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017390675 RMS 0.011343382 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= 1.32D+00 RLast= 8.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.14624 R2 -0.05735 0.95443 A1 0.01548 0.11594 0.23219 Eigenvalues --- 0.13531 0.22142 0.97613 RFO step: Lambda=-4.96073800D-04. Quartic linear search produced a step of 0.63304. Iteration 1 RMS(Cart)= 0.04694198 RMS(Int)= 0.00122384 Iteration 2 RMS(Cart)= 0.00146147 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75384 0.00446 0.03259 0.03077 0.06337 3.81721 R2 2.29108 0.01739 0.03504 -0.00333 0.03170 2.32279 A1 2.41195 -0.00798 -0.02209 -0.03832 -0.06041 2.35154 Item Value Threshold Converged? Maximum Force 0.017391 0.000002 NO RMS Force 0.011343 0.000001 NO Maximum Displacement 0.055377 0.000006 NO RMS Displacement 0.047256 0.000004 NO Predicted change in Energy=-5.155131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:18 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 0.013810 0.000000 -0.034393 2 6 0 -0.050746 0.000000 1.984554 3 8 0 0.794344 0.000000 2.877118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.019979 0.000000 3 O 3.014321 1.229166 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 164.5869652 3.7548859 3.6711327 Leave Link 202 at Mon Jun 2 08:00:18 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.2138678380 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:19 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7532 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= -174.603487510444 Leave Link 401 at Mon Jun 2 08:00:20 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.296011047505 DIIS: error= 5.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.296011047505 IErMin= 1 ErrMin= 5.49D-03 ErrMax= 5.49D-03 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.69D-03 MaxDP=2.01D-02 OVMax= 1.89D-02 Cycle 2 Pass 1 IDiag 1: E= -309.296395687561 Delta-E= -0.000384640055 Rises=F Damp=T DIIS: error= 4.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.296395687561 IErMin= 2 ErrMin= 4.11D-03 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-02 Coeff-Com: -0.266D+01 0.366D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.255D+01 0.355D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.35D-03 MaxDP=1.68D-02 DE=-3.85D-04 OVMax= 9.85D-03 Cycle 3 Pass 1 IDiag 1: E= -309.297342338147 Delta-E= -0.000946650586 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.297342338147 IErMin= 3 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.54D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: -0.218D+01 0.288D+01 0.308D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D+01 0.279D+01 0.330D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.10D-04 MaxDP=5.32D-03 DE=-9.47D-04 OVMax= 5.50D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297617211624 Delta-E= -0.000274873477 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297617211624 IErMin= 4 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D-01 BMatC= 9.44D-05 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: -0.678D+00 0.887D+00 0.221D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.960D-01 0.904D+00 Coeff: -0.672D+00 0.880D+00 0.220D+00 0.572D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=4.43D-03 DE=-2.75D-04 OVMax= 6.79D-03 Cycle 5 Pass 1 IDiag 1: E= -309.297612921706 Delta-E= 0.000004289917 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.297617211624 IErMin= 5 ErrMin= 6.26D-04 ErrMax= 6.26D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 9.44D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 Coeff-Com: -0.301D+00 0.383D+00 0.142D+00 0.504D+00 0.272D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.299D+00 0.381D+00 0.141D+00 0.504D+00 0.273D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=6.18D-03 DE= 4.29D-06 OVMax= 5.41D-03 Cycle 6 Pass 1 IDiag 1: E= -309.297641896942 Delta-E= -0.000028975235 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297641896942 IErMin= 6 ErrMin= 7.28D-05 ErrMax= 7.28D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 6.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-01 0.917D-01 0.675D-01 0.300D+00 0.166D+00 0.449D+00 Coeff: -0.736D-01 0.917D-01 0.675D-01 0.300D+00 0.166D+00 0.449D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=6.91D-04 DE=-2.90D-05 OVMax= 1.07D-03 Cycle 7 Pass 1 IDiag 1: E= -309.297642142528 Delta-E= -0.000000245586 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297642142528 IErMin= 6 ErrMin= 7.28D-05 ErrMax= 8.06D-05 EMaxC= 1.00D-01 BMatC= 5.73D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-01-0.818D-01-0.101D-01 0.207D-01-0.463D-02 0.425D+00 Coeff-Com: 0.589D+00 Coeff: 0.626D-01-0.818D-01-0.101D-01 0.207D-01-0.463D-02 0.425D+00 Coeff: 0.589D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=1.41D-03 DE=-2.46D-07 OVMax= 1.20D-03 Cycle 8 Pass 1 IDiag 1: E= -309.297642555255 Delta-E= -0.000000412727 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297642555255 IErMin= 8 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 5.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-01-0.226D-01-0.726D-02-0.364D-01-0.108D-01-0.345D-01 Coeff-Com: -0.350D-01 0.113D+01 Coeff: 0.178D-01-0.226D-01-0.726D-02-0.364D-01-0.108D-01-0.345D-01 Coeff: -0.350D-01 0.113D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=1.22D-03 DE=-4.13D-07 OVMax= 9.64D-04 Cycle 9 Pass 1 IDiag 1: E= -309.297642644231 Delta-E= -0.000000088976 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297642644231 IErMin= 8 ErrMin= 1.16D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.211D-01 0.324D-02 0.861D-02 0.219D-01-0.193D+00 Coeff-Com: -0.750D-01-0.138D+00 0.137D+01 Coeff: -0.163D-01 0.211D-01 0.324D-02 0.861D-02 0.219D-01-0.193D+00 Coeff: -0.750D-01-0.138D+00 0.137D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=6.82D-04 DE=-8.90D-08 OVMax= 5.57D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297642693990 Delta-E= -0.000000049759 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297642693990 IErMin=10 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.243D-02 0.172D-02 0.718D-02 0.745D-03 0.279D-01 Coeff-Com: 0.123D-01-0.199D+00-0.189D+00 0.134D+01 Coeff: -0.192D-02 0.243D-02 0.172D-02 0.718D-02 0.745D-03 0.279D-01 Coeff: 0.123D-01-0.199D+00-0.189D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=3.28D-04 DE=-4.98D-08 OVMax= 2.62D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297642699730 Delta-E= -0.000000005740 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297642699730 IErMin=11 ErrMin= 9.46D-07 ErrMax= 9.46D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.216D-02-0.685D-03-0.261D-02-0.130D-02 0.591D-02 Coeff-Com: 0.195D-02 0.505D-01-0.395D-01-0.280D+00 0.127D+01 Coeff: 0.167D-02-0.216D-02-0.685D-03-0.261D-02-0.130D-02 0.591D-02 Coeff: 0.195D-02 0.505D-01-0.395D-01-0.280D+00 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=3.00D-05 DE=-5.74D-09 OVMax= 7.61D-05 Cycle 12 Pass 1 IDiag 1: E= -309.297642700977 Delta-E= -0.000000001248 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297642700977 IErMin=12 ErrMin= 9.02D-07 ErrMax= 9.02D-07 EMaxC= 1.00D-01 BMatC= 9.01D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.258D-02 0.342D-03 0.122D-02 0.800D-03-0.148D-01 Coeff-Com: -0.499D-02-0.187D-01 0.114D+00 0.351D-01-0.200D+01 0.289D+01 Coeff: -0.198D-02 0.258D-02 0.342D-03 0.122D-02 0.800D-03-0.148D-01 Coeff: -0.499D-02-0.187D-01 0.114D+00 0.351D-01-0.200D+01 0.289D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=6.59D-05 DE=-1.25D-09 OVMax= 1.65D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297642703121 Delta-E= -0.000000002144 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297642703121 IErMin=13 ErrMin= 6.14D-07 ErrMax= 6.14D-07 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 9.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.254D-02 0.863D-03 0.260D-02 0.140D-02-0.746D-02 Coeff-Com: -0.142D-02-0.694D-01 0.557D-01 0.357D+00-0.131D+01-0.759D+00 Coeff-Com: 0.273D+01 Coeff: -0.198D-02 0.254D-02 0.863D-03 0.260D-02 0.140D-02-0.746D-02 Coeff: -0.142D-02-0.694D-01 0.557D-01 0.357D+00-0.131D+01-0.759D+00 Coeff: 0.273D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.34D-04 DE=-2.14D-09 OVMax= 3.32D-04 Cycle 14 Pass 1 IDiag 1: E= -309.297642705401 Delta-E= -0.000000002280 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297642705401 IErMin=14 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.611D-03-0.619D-04-0.104D-04-0.258D-03 0.521D-02 Coeff-Com: 0.616D-03-0.326D-02-0.359D-01 0.245D-01 0.636D+00-0.112D+01 Coeff-Com: 0.355D+00 0.114D+01 Coeff: 0.467D-03-0.611D-03-0.619D-04-0.104D-04-0.258D-03 0.521D-02 Coeff: 0.616D-03-0.326D-02-0.359D-01 0.245D-01 0.636D+00-0.112D+01 Coeff: 0.355D+00 0.114D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=3.29D-05 DE=-2.28D-09 OVMax= 8.40D-05 Cycle 15 Pass 1 IDiag 1: E= -309.297642705547 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297642705547 IErMin=15 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.449D-03-0.151D-03-0.528D-03-0.207D-03 0.765D-03 Coeff-Com: -0.122D-03 0.164D-01-0.594D-02-0.776D-01 0.173D+00 0.302D+00 Coeff-Com: -0.586D+00-0.146D+00 0.132D+01 Coeff: 0.350D-03-0.449D-03-0.151D-03-0.528D-03-0.207D-03 0.765D-03 Coeff: -0.122D-03 0.164D-01-0.594D-02-0.776D-01 0.173D+00 0.302D+00 Coeff: -0.586D+00-0.146D+00 0.132D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=7.06D-06 DE=-1.46D-10 OVMax= 1.80D-05 Cycle 16 Pass 1 IDiag 1: E= -309.297642705558 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297642705558 IErMin=16 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.189D-03 0.394D-04 0.110D-03 0.121D-03-0.111D-02 Coeff-Com: 0.191D-03-0.392D-02 0.678D-02 0.162D-01-0.156D+00 0.146D+00 Coeff-Com: 0.625D-01-0.165D+00-0.344D+00 0.144D+01 Coeff: -0.146D-03 0.189D-03 0.394D-04 0.110D-03 0.121D-03-0.111D-02 Coeff: 0.191D-03-0.392D-02 0.678D-02 0.162D-01-0.156D+00 0.146D+00 Coeff: 0.625D-01-0.165D+00-0.344D+00 0.144D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.75D-06 DE=-1.04D-11 OVMax= 3.53D-06 Cycle 17 Pass 1 IDiag 1: E= -309.297642705559 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.12D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297642705559 IErMin=17 ErrMin= 9.12D-09 ErrMax= 9.12D-09 EMaxC= 1.00D-01 BMatC= 9.42D-15 BMatP= 3.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.43D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.425D-06 0.238D-05 0.225D-04-0.140D-04 0.185D-03-0.448D-04 Coeff-Com: -0.152D-03-0.107D-02 0.107D-02 0.312D-01-0.584D-01 0.137D-01 Coeff-Com: 0.811D-01-0.164D-02-0.462D+00 0.140D+01 Coeff: -0.425D-06 0.238D-05 0.225D-04-0.140D-04 0.185D-03-0.448D-04 Coeff: -0.152D-03-0.107D-02 0.107D-02 0.312D-01-0.584D-01 0.137D-01 Coeff: 0.811D-01-0.164D-02-0.462D+00 0.140D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=3.98D-07 DE=-1.25D-12 OVMax= 9.18D-07 Cycle 18 Pass 1 IDiag 1: E= -309.297642705559 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.86D-09 at cycle 18 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -309.297642705559 IErMin=17 ErrMin= 1.86D-09 ErrMax= 1.86D-09 EMaxC= 1.00D-01 BMatC= 3.52D-16 BMatP= 9.42D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.91D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.74D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.363D-05 0.329D-05-0.374D-04-0.439D-07 0.685D-04 0.134D-03 Coeff-Com: -0.352D-03-0.368D-02 0.785D-02-0.192D-02-0.147D-01 0.819D-02 Coeff-Com: 0.634D-01-0.314D+00 0.126D+01 Coeff: -0.363D-05 0.329D-05-0.374D-04-0.439D-07 0.685D-04 0.134D-03 Coeff: -0.352D-03-0.368D-02 0.785D-02-0.192D-02-0.147D-01 0.819D-02 Coeff: 0.634D-01-0.314D+00 0.126D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=4.89D-08 DE= 1.71D-13 OVMax= 6.17D-08 SCF Done: E(UB+HF-LYP) = -309.297642706 A.U. after 18 cycles Convg = 0.2481D-08 -V/T = 2.2885 S**2 = 0.7526 KE= 2.400497215909D+02 PE=-9.123410682187D+02 EE= 2.857798360843D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7526, after 0.7500 Leave Link 502 at Mon Jun 2 08:00:22 2008, MaxMem= 1468006400 cpu: 6.8 (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= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:23 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:25 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.73526445D-01-5.51176890D-12-1.43568079D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001464610 0.000000000 -0.001241036 2 6 0.000355611 0.000000000 0.006472849 3 8 -0.001820221 0.000000000 -0.005231813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472849 RMS 0.002913466 Leave Link 716 at Mon Jun 2 08:00:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005334202 RMS 0.004302226 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= 1.49D+00 RLast= 9.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.13047 R2 -0.08103 1.26074 A1 0.04181 0.20530 0.19546 Eigenvalues --- 0.08369 0.19962 1.30337 RFO step: Lambda=-1.55417134D-04. Quartic linear search produced a step of 0.24241. Iteration 1 RMS(Cart)= 0.02638081 RMS(Int)= 0.00046082 Iteration 2 RMS(Cart)= 0.00046408 RMS(Int)= 0.00000004 Iteration 3 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 3.81721 0.00128 0.01536 0.00953 0.02489 3.84209 R2 2.32279 -0.00504 0.00769 -0.00401 0.00368 2.32647 A1 2.35154 -0.00533 -0.01464 -0.02240 -0.03704 2.31450 Item Value Threshold Converged? Maximum Force 0.005334 0.000002 NO RMS Force 0.004302 0.000001 NO Maximum Displacement 0.029944 0.000006 NO RMS Displacement 0.026538 0.000004 NO Predicted change in Energy=-1.018630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:26 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.021496 0.000000 -0.035720 2 6 0 -0.066592 0.000000 1.995520 3 8 0 0.802503 0.000000 2.867479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.033149 0.000000 3 O 3.006416 1.231113 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 150.4816173 3.7649899 3.6730907 Leave Link 202 at Mon Jun 2 08:00:26 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.0578796452 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:27 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7525 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= -174.573124189617 Leave Link 401 at Mon Jun 2 08:00:28 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297290204446 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297290204446 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.00D-04 MaxDP=1.16D-02 OVMax= 1.01D-02 Cycle 2 Pass 1 IDiag 1: E= -309.297407435536 Delta-E= -0.000117231091 Rises=F Damp=T DIIS: error= 2.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297407435536 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: -0.327D+01 0.427D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.320D+01 0.420D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.32D-04 MaxDP=1.92D-02 DE=-1.17D-04 OVMax= 1.30D-02 Cycle 3 Pass 1 IDiag 1: E= -309.297740382150 Delta-E= -0.000332946613 Rises=F Damp=F DIIS: error= 7.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.297740382150 IErMin= 3 ErrMin= 7.59D-04 ErrMax= 7.59D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 4.39D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03 Coeff-Com: -0.243D+01 0.316D+01 0.269D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.241D+01 0.314D+01 0.274D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=8.33D-03 DE=-3.33D-04 OVMax= 7.66D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297796980645 Delta-E= -0.000056598496 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297796980645 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.120D+01 0.155D+01 0.159D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.285D-01 0.972D+00 Coeff: -0.119D+01 0.155D+01 0.159D+00 0.488D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=3.77D-03 DE=-5.66D-05 OVMax= 3.35D-03 Cycle 5 Pass 1 IDiag 1: E= -309.297796749518 Delta-E= 0.000000231127 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.297796980645 IErMin= 4 ErrMin= 1.96D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 7.94D-06 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: -0.251D+00 0.322D+00 0.520D-01 0.519D+00 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.976D-01 0.125D+00 0.202D-01 0.515D+00 0.437D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.30D-05 MaxDP=6.18D-04 DE= 2.31D-07 OVMax= 1.70D-03 Cycle 6 Pass 1 IDiag 1: E= -309.297800493964 Delta-E= -0.000003744446 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297800493964 IErMin= 6 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 7.94D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.643D-01-0.843D-01-0.323D-01 0.170D+00 0.288D+00 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.239D-01 0.976D+00 Coeff: 0.643D-01-0.842D-01-0.322D-01 0.169D+00 0.288D+00 0.595D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=9.38D-04 DE=-3.74D-06 OVMax= 8.27D-04 Cycle 7 Pass 1 IDiag 1: E= -309.297800943012 Delta-E= -0.000000449048 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297800943012 IErMin= 7 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D+00-0.172D+00-0.443D-01 0.133D-01 0.146D+00 0.502D+00 Coeff-Com: 0.422D+00 Coeff: 0.132D+00-0.172D+00-0.443D-01 0.133D-01 0.146D+00 0.502D+00 Coeff: 0.422D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=8.49D-04 DE=-4.49D-07 OVMax= 7.02D-04 Cycle 8 Pass 1 IDiag 1: E= -309.297801084252 Delta-E= -0.000000141240 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297801084252 IErMin= 8 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.245D-01-0.490D-02-0.681D-01-0.122D+00-0.151D+00 Coeff-Com: 0.851D-01 0.127D+01 Coeff: 0.193D-01-0.245D-01-0.490D-02-0.681D-01-0.122D+00-0.151D+00 Coeff: 0.851D-01 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=1.55D-03 DE=-1.41D-07 OVMax= 1.27D-03 Cycle 9 Pass 1 IDiag 1: E= -309.297801202026 Delta-E= -0.000000117774 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297801202026 IErMin= 9 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.404D-01 0.121D-03 0.302D-01-0.273D-01-0.117D+00 Coeff-Com: -0.353D-01-0.207D+00 0.135D+01 Coeff: -0.311D-01 0.404D-01 0.121D-03 0.302D-01-0.273D-01-0.117D+00 Coeff: -0.353D-01-0.207D+00 0.135D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=5.66D-04 DE=-1.18D-07 OVMax= 5.57D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297801239851 Delta-E= -0.000000037825 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297801239851 IErMin=10 ErrMin= 3.74D-06 ErrMax= 3.74D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-04-0.154D-03 0.241D-02 0.480D-02 0.194D-01 0.360D-01 Coeff-Com: -0.295D-01-0.133D+00-0.120D+00 0.122D+01 Coeff: 0.852D-04-0.154D-03 0.241D-02 0.480D-02 0.194D-01 0.360D-01 Coeff: -0.295D-01-0.133D+00-0.120D+00 0.122D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.74D-06 MaxDP=1.94D-04 DE=-3.78D-08 OVMax= 2.22D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297801251008 Delta-E= -0.000000011157 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297801251008 IErMin=11 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.217D-01-0.471D-02-0.197D-01-0.137D-01 0.108D-02 Coeff-Com: 0.689D-01 0.291D+00-0.524D+00-0.182D+01 0.303D+01 Coeff: 0.167D-01-0.217D-01-0.471D-02-0.197D-01-0.137D-01 0.108D-02 Coeff: 0.689D-01 0.291D+00-0.524D+00-0.182D+01 0.303D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.14D-04 DE=-1.12D-08 OVMax= 5.26D-04 Cycle 12 Pass 1 IDiag 1: E= -309.297801270091 Delta-E= -0.000000019083 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297801270091 IErMin=12 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.399D-02-0.583D-03-0.164D-02-0.167D-01-0.248D-01 Coeff-Com: 0.186D-01 0.957D-01 0.167D+00-0.906D+00-0.502D+00 0.217D+01 Coeff: -0.304D-02 0.399D-02-0.583D-03-0.164D-02-0.167D-01-0.248D-01 Coeff: 0.186D-01 0.957D-01 0.167D+00-0.906D+00-0.502D+00 0.217D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.74D-04 DE=-1.91D-08 OVMax= 6.95D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297801283220 Delta-E= -0.000000013129 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297801283220 IErMin=13 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.821D-02 0.138D-02 0.457D-02 0.240D-02-0.958D-02 Coeff-Com: -0.183D-01-0.845D-01 0.227D+00 0.340D+00-0.106D+01 0.565D+00 Coeff-Com: 0.103D+01 Coeff: -0.633D-02 0.821D-02 0.138D-02 0.457D-02 0.240D-02-0.958D-02 Coeff: -0.183D-01-0.845D-01 0.227D+00 0.340D+00-0.106D+01 0.565D+00 Coeff: 0.103D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.75D-06 MaxDP=9.32D-05 DE=-1.31D-08 OVMax= 2.25D-04 Cycle 14 Pass 1 IDiag 1: E= -309.297801284446 Delta-E= -0.000000001225 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297801284446 IErMin=14 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-03-0.130D-02-0.193D-03-0.121D-03 0.720D-03 0.442D-02 Coeff-Com: -0.213D-03 0.112D-02-0.372D-01 0.339D-01 0.162D+00-0.237D+00 Coeff-Com: -0.197D+00 0.127D+01 Coeff: 0.994D-03-0.130D-02-0.193D-03-0.121D-03 0.720D-03 0.442D-02 Coeff: -0.213D-03 0.112D-02-0.372D-01 0.339D-01 0.162D+00-0.237D+00 Coeff: -0.197D+00 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.55D-05 DE=-1.23D-09 OVMax= 3.98D-05 Cycle 15 Pass 1 IDiag 1: E= -309.297801284502 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 9.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297801284502 IErMin=15 ErrMin= 9.63D-08 ErrMax= 9.63D-08 EMaxC= 1.00D-01 BMatC= 9.85D-13 BMatP= 6.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.131D-02-0.202D-03-0.864D-03-0.483D-03 0.562D-03 Coeff-Com: 0.366D-02 0.171D-01-0.369D-01-0.768D-01 0.161D+00-0.379D-01 Coeff-Com: -0.158D+00-0.418D+00 0.155D+01 Coeff: 0.101D-02-0.131D-02-0.202D-03-0.864D-03-0.483D-03 0.562D-03 Coeff: 0.366D-02 0.171D-01-0.369D-01-0.768D-01 0.161D+00-0.379D-01 Coeff: -0.158D+00-0.418D+00 0.155D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=6.29D-06 DE=-5.66D-11 OVMax= 1.72D-05 Cycle 16 Pass 1 IDiag 1: E= -309.297801284512 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297801284512 IErMin=16 ErrMin= 3.48D-08 ErrMax= 3.48D-08 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 9.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.291D-03 0.365D-04 0.153D-03 0.228D-05-0.491D-03 Coeff-Com: -0.545D-03-0.279D-02 0.868D-02 0.106D-01-0.410D-01 0.232D-01 Coeff-Com: 0.576D-01-0.722D-01-0.230D+00 0.125D+01 Coeff: -0.224D-03 0.291D-03 0.365D-04 0.153D-03 0.228D-05-0.491D-03 Coeff: -0.545D-03-0.279D-02 0.868D-02 0.106D-01-0.410D-01 0.232D-01 Coeff: 0.576D-01-0.722D-01-0.230D+00 0.125D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=9.54D-07 DE=-9.89D-12 OVMax= 2.96D-06 Cycle 17 Pass 1 IDiag 1: E= -309.297801284513 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.07D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297801284513 IErMin=17 ErrMin= 4.07D-09 ErrMax= 4.07D-09 EMaxC= 1.00D-01 BMatC= 1.74D-15 BMatP= 1.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.74D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.66D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.270D-05-0.215D-05 0.926D-05 0.166D-04 0.373D-04 0.241D-04 Coeff-Com: -0.511D-03 0.270D-03 0.394D-02-0.531D-02-0.508D-02 0.303D-01 Coeff-Com: 0.260D-02-0.343D+00 0.132D+01 Coeff: 0.270D-05-0.215D-05 0.926D-05 0.166D-04 0.373D-04 0.241D-04 Coeff: -0.511D-03 0.270D-03 0.394D-02-0.531D-02-0.508D-02 0.303D-01 Coeff: 0.260D-02-0.343D+00 0.132D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.36D-07 DE=-4.55D-13 OVMax= 3.59D-07 Cycle 18 Pass 1 IDiag 1: E= -309.297801284512 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.44D-10 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.297801284513 IErMin=16 ErrMin= 4.44D-10 ErrMax= 4.44D-10 EMaxC= 1.00D-01 BMatC= 2.92D-17 BMatP= 1.74D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.78D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.916D-06-0.204D-06 0.349D-05-0.176D-04-0.857D-05 0.655D-04 Coeff-Com: 0.136D-03-0.866D-03 0.102D-02 0.642D-03-0.528D-02 0.392D-03 Coeff-Com: 0.623D-01-0.326D+00 0.127D+01 Coeff: 0.916D-06-0.204D-06 0.349D-05-0.176D-04-0.857D-05 0.655D-04 Coeff: 0.136D-03-0.866D-03 0.102D-02 0.642D-03-0.528D-02 0.392D-03 Coeff: 0.623D-01-0.326D+00 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.11D-10 MaxDP=1.98D-08 DE= 3.41D-13 OVMax= 2.12D-08 SCF Done: E(UB+HF-LYP) = -309.297801285 A.U. after 18 cycles Convg = 0.9107D-09 -V/T = 2.2885 S**2 = 0.7527 KE= 2.400480808701D+02 PE=-9.120675984534D+02 EE= 2.856638366536D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 Leave Link 502 at Mon Jun 2 08:00:30 2008, MaxMem= 1468006400 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:31 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:33 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.77996644D-01 7.37179866D-12-2.01777748D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000885031 0.000000000 -0.000513837 2 6 0.003475062 0.000000000 0.006838025 3 8 -0.004360094 0.000000000 -0.006324187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006838025 RMS 0.003634521 Leave Link 716 at Mon Jun 2 08:00:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007551298 RMS 0.004754055 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= 1.56D+00 RLast= 4.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12670 R2 -0.02081 1.34873 A1 0.06324 0.05228 0.10429 Eigenvalues --- 0.04907 0.17946 1.35119 RFO step: Lambda=-7.99853676D-05. Quartic linear search produced a step of 0.98232. Iteration 1 RMS(Cart)= 0.03235710 RMS(Int)= 0.00067966 Iteration 2 RMS(Cart)= 0.00061739 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84209 0.00055 0.02445 0.00124 0.02569 3.86778 R2 2.32647 -0.00755 0.00361 -0.00710 -0.00348 2.32298 A1 2.31450 -0.00324 -0.03639 -0.00805 -0.04443 2.27007 Item Value Threshold Converged? Maximum Force 0.007551 0.000002 NO RMS Force 0.004754 0.000001 NO Maximum Displacement 0.033368 0.000006 NO RMS Displacement 0.032545 0.000004 NO Predicted change in Energy=-9.352417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:34 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 0.031300 0.000000 -0.034254 2 6 0 -0.084249 0.000000 2.009226 3 8 0 0.810357 0.000000 2.852306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.046744 0.000000 3 O 2.989842 1.229270 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 136.7189430 3.7928838 3.6905011 Leave Link 202 at Mon Jun 2 08:00:34 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.0400470044 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:35 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= 1082. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:35 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7526 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= -174.561686294592 Leave Link 401 at Mon Jun 2 08:00:36 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297170619200 DIIS: error= 3.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297170619200 IErMin= 1 ErrMin= 3.01D-03 ErrMax= 3.01D-03 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.06D-03 MaxDP=1.36D-02 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: E= -309.297340240308 Delta-E= -0.000169621108 Rises=F Damp=T DIIS: error= 2.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297340240308 IErMin= 2 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 6.36D-04 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: -0.325D+01 0.425D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.318D+01 0.418D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.56D-02 DE=-1.70D-04 OVMax= 1.67D-02 Cycle 3 Pass 1 IDiag 1: E= -309.297800232765 Delta-E= -0.000459992457 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.297800232765 IErMin= 3 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 6.36D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.255D+01 0.331D+01 0.241D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.252D+01 0.327D+01 0.249D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.36D-04 MaxDP=9.28D-03 DE=-4.60D-04 OVMax= 9.81D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297907388101 Delta-E= -0.000107155336 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297907388101 IErMin= 4 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.111D+01 0.144D+01 0.176D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.238D-01 0.976D+00 Coeff: -0.111D+01 0.143D+01 0.175D+00 0.497D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.11D-05 MaxDP=1.84D-03 DE=-1.07D-04 OVMax= 1.69D-03 Cycle 5 Pass 1 IDiag 1: E= -309.297910520626 Delta-E= -0.000003132525 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297910520626 IErMin= 5 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.227D+00 0.291D+00 0.831D-01 0.440D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.786D+00 Coeff: -0.226D+00 0.290D+00 0.829D-01 0.440D+00 0.413D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=2.85D-03 DE=-3.13D-06 OVMax= 2.35D-03 Cycle 6 Pass 1 IDiag 1: E= -309.297912632275 Delta-E= -0.000002111650 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297912632275 IErMin= 6 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 8.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D+00-0.201D+00-0.338D-01 0.461D-01 0.128D+00 0.906D+00 Coeff: 0.155D+00-0.201D+00-0.338D-01 0.461D-01 0.128D+00 0.906D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=1.91D-03 DE=-2.11D-06 OVMax= 1.60D-03 Cycle 7 Pass 1 IDiag 1: E= -309.297913268338 Delta-E= -0.000000636063 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297913268338 IErMin= 7 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 9.72D-08 BMatP= 3.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D+00-0.150D+00-0.342D-01-0.218D-01 0.198D-01 0.432D+00 Coeff-Com: 0.638D+00 Coeff: 0.116D+00-0.150D+00-0.342D-01-0.218D-01 0.198D-01 0.432D+00 Coeff: 0.638D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=1.02D-03 DE=-6.36D-07 OVMax= 8.40D-04 Cycle 8 Pass 1 IDiag 1: E= -309.297913441713 Delta-E= -0.000000173375 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297913441713 IErMin= 7 ErrMin= 2.22D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 9.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-02-0.112D-01-0.192D-01-0.701D-01-0.817D-01-0.233D+00 Coeff-Com: 0.700D+00 0.707D+00 Coeff: 0.906D-02-0.112D-01-0.192D-01-0.701D-01-0.817D-01-0.233D+00 Coeff: 0.700D+00 0.707D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=1.53D-03 DE=-1.73D-07 OVMax= 1.28D-03 Cycle 9 Pass 1 IDiag 1: E= -309.297913586242 Delta-E= -0.000000144528 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297913586242 IErMin= 9 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.371D-01 0.368D-02 0.231D-01 0.305D-01-0.887D-01 Coeff-Com: -0.252D+00-0.102D+00 0.138D+01 Coeff: -0.287D-01 0.371D-01 0.368D-02 0.231D-01 0.305D-01-0.887D-01 Coeff: -0.252D+00-0.102D+00 0.138D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=6.05D-04 DE=-1.45D-07 OVMax= 6.53D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297913636715 Delta-E= -0.000000050473 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297913636715 IErMin=10 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-02-0.945D-02 0.271D-02 0.382D-02-0.613D-02 0.651D-01 Coeff-Com: -0.309D-01-0.496D-01-0.391D+00 0.141D+01 Coeff: 0.726D-02-0.945D-02 0.271D-02 0.382D-02-0.613D-02 0.651D-01 Coeff: -0.309D-01-0.496D-01-0.391D+00 0.141D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.87D-04 DE=-5.05D-08 OVMax= 3.31D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297913660021 Delta-E= -0.000000023306 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297913660021 IErMin=11 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.278D-01-0.658D-02-0.269D-01-0.129D-01 0.120D-01 Coeff-Com: 0.272D+00 0.120D+00-0.965D+00-0.123D+01 0.285D+01 Coeff: 0.215D-01-0.278D-01-0.658D-02-0.269D-01-0.129D-01 0.120D-01 Coeff: 0.272D+00 0.120D+00-0.965D+00-0.123D+01 0.285D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=3.47D-04 DE=-2.33D-08 OVMax= 8.48D-04 Cycle 12 Pass 1 IDiag 1: E= -309.297913699565 Delta-E= -0.000000039544 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297913699565 IErMin=12 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 7.07D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.268D-02-0.321D-02-0.450D-02-0.401D-02-0.273D-01 Coeff-Com: 0.790D-01 0.546D-01 0.724D-01-0.116D+01 0.404D+00 0.159D+01 Coeff: -0.201D-02 0.268D-02-0.321D-02-0.450D-02-0.401D-02-0.273D-01 Coeff: 0.790D-01 0.546D-01 0.724D-01-0.116D+01 0.404D+00 0.159D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=2.96D-04 DE=-3.95D-08 OVMax= 7.52D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297913714863 Delta-E= -0.000000015298 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297913714863 IErMin=13 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 7.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.608D-02 0.179D-02 0.295D-02 0.228D-02-0.579D-02 Coeff-Com: -0.555D-01-0.194D-01 0.220D+00 0.111D+00-0.535D+00 0.195D+00 Coeff-Com: 0.108D+01 Coeff: -0.469D-02 0.608D-02 0.179D-02 0.295D-02 0.228D-02-0.579D-02 Coeff: -0.555D-01-0.194D-01 0.220D+00 0.111D+00-0.535D+00 0.195D+00 Coeff: 0.108D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=7.17D-05 DE=-1.53D-08 OVMax= 1.74D-04 Cycle 14 Pass 1 IDiag 1: E= -309.297913715785 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297913715785 IErMin=14 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-03-0.112D-02-0.295D-03-0.950D-05-0.132D-03 0.353D-02 Coeff-Com: 0.352D-02-0.378D-03-0.409D-01 0.600D-01 0.492D-01-0.115D+00 Coeff-Com: -0.230D+00 0.127D+01 Coeff: 0.860D-03-0.112D-02-0.295D-03-0.950D-05-0.132D-03 0.353D-02 Coeff: 0.352D-02-0.378D-03-0.409D-01 0.600D-01 0.492D-01-0.115D+00 Coeff: -0.230D+00 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=1.00D-05 DE=-9.22D-10 OVMax= 2.56D-05 Cycle 15 Pass 1 IDiag 1: E= -309.297913715818 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297913715818 IErMin=15 ErrMin= 8.66D-08 ErrMax= 8.66D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 7.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.818D-03-0.106D-02-0.237D-03-0.614D-03-0.473D-03 0.498D-03 Coeff-Com: 0.106D-01 0.423D-02-0.380D-01-0.354D-01 0.980D-01-0.125D-01 Coeff-Com: -0.177D+00-0.315D+00 0.147D+01 Coeff: 0.818D-03-0.106D-02-0.237D-03-0.614D-03-0.473D-03 0.498D-03 Coeff: 0.106D-01 0.423D-02-0.380D-01-0.354D-01 0.980D-01-0.125D-01 Coeff: -0.177D+00-0.315D+00 0.147D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=3.87D-06 DE=-3.35D-11 OVMax= 1.15D-05 Cycle 16 Pass 1 IDiag 1: E= -309.297913715825 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297913715825 IErMin=16 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.218D-03 0.459D-04 0.954D-04 0.107D-03-0.477D-03 Coeff-Com: -0.176D-02-0.401D-03 0.864D-02-0.859D-03-0.164D-01 0.847D-02 Coeff-Com: 0.533D-01-0.850D-01-0.188D+00 0.122D+01 Coeff: -0.168D-03 0.218D-03 0.459D-04 0.954D-04 0.107D-03-0.477D-03 Coeff: -0.176D-02-0.401D-03 0.864D-02-0.859D-03-0.164D-01 0.847D-02 Coeff: 0.533D-01-0.850D-01-0.188D+00 0.122D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=7.39D-07 DE=-6.59D-12 OVMax= 2.00D-06 Cycle 17 Pass 1 IDiag 1: E= -309.297913715825 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.72D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297913715825 IErMin=17 ErrMin= 3.72D-09 ErrMax= 3.72D-09 EMaxC= 1.00D-01 BMatC= 1.70D-15 BMatP= 1.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.53D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.08D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.776D-06-0.201D-05-0.144D-05 0.317D-04 0.112D-03-0.116D-03 Coeff-Com: -0.546D-03 0.122D-02 0.791D-03-0.235D-02-0.531D-02 0.325D-01 Coeff-Com: -0.436D-02-0.350D+00 0.133D+01 Coeff: 0.776D-06-0.201D-05-0.144D-05 0.317D-04 0.112D-03-0.116D-03 Coeff: -0.546D-03 0.122D-02 0.791D-03-0.235D-02-0.531D-02 0.325D-01 Coeff: -0.436D-02-0.350D+00 0.133D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=1.15D-07 DE=-2.84D-13 OVMax= 2.79D-07 SCF Done: E(UB+HF-LYP) = -309.297913716 A.U. after 17 cycles Convg = 0.8670D-08 -V/T = 2.2884 S**2 = 0.7529 KE= 2.400576232195D+02 PE=-9.120608550172D+02 EE= 2.856652710775D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 2 08:00:38 2008, MaxMem= 1468006400 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:39 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:39 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 Mon Jun 2 08:00:41 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.80643312D-01 6.69357141D-12-2.47619301D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000122468 0.000000000 -0.000078592 2 6 0.003645981 0.000000000 0.003868792 3 8 -0.003768449 0.000000000 -0.003790200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868792 RMS 0.002513270 Leave Link 716 at Mon Jun 2 08:00:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005339020 RMS 0.003092394 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.20D+00 RLast= 5.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12500 R2 -0.02057 0.99490 A1 0.06343 -0.04009 0.10322 Eigenvalues --- 0.04943 0.17636 0.99733 RFO step: Lambda=-2.36268173D-05. Quartic linear search produced a step of 0.26372. Iteration 1 RMS(Cart)= 0.00716689 RMS(Int)= 0.00002785 Iteration 2 RMS(Cart)= 0.00002141 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 3.86778 0.00008 0.00677 -0.00282 0.00396 3.87174 R2 2.32298 -0.00534 -0.00092 -0.00471 -0.00562 2.31736 A1 2.27007 -0.00042 -0.01172 0.00323 -0.00849 2.26158 Item Value Threshold Converged? Maximum Force 0.005339 0.000002 NO RMS Force 0.003092 0.000001 NO Maximum Displacement 0.008479 0.000006 NO RMS Displacement 0.007169 0.000004 NO Predicted change in Energy=-1.707981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:41 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 0.033392 0.000000 -0.032924 2 6 0 -0.086836 0.000000 2.012383 3 8 0 0.810851 0.000000 2.847819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.048837 0.000000 3 O 2.983810 1.226294 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 134.7734076 3.8042039 3.6997716 Leave Link 202 at Mon Jun 2 08:00:42 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1144747357 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:42 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= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:43 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:43 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. of initial guess= 0.7529 Leave Link 401 at Mon Jun 2 08:00:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297898537015 DIIS: error= 4.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297898537015 IErMin= 1 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 6.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=3.39D-03 OVMax= 2.61D-03 Cycle 2 Pass 1 IDiag 1: E= -309.297931501291 Delta-E= -0.000032964276 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297931501291 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.174D+00 0.826D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.174D+00 0.826D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=3.82D-03 DE=-3.30D-05 OVMax= 3.53D-03 Cycle 3 Pass 1 IDiag 1: E= -309.297920796744 Delta-E= 0.000010704547 Rises=F Damp=F DIIS: error= 4.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297931501291 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 4.65D-04 EMaxC= 1.00D-01 BMatC= 5.41D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: -0.370D-01 0.720D+00 0.317D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: -0.117D-01 0.758D+00 0.254D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.32D-03 DE= 1.07D-05 OVMax= 2.32D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297934097888 Delta-E= -0.000013301144 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297934097888 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.302D-01 0.434D+00 0.153D+00 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.302D-01 0.434D+00 0.153D+00 0.444D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=7.33D-04 DE=-1.33D-05 OVMax= 6.37D-04 Cycle 5 Pass 1 IDiag 1: E= -309.297934394787 Delta-E= -0.000000296900 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297934394787 IErMin= 5 ErrMin= 5.50D-05 ErrMax= 5.50D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.101D+00 0.317D-01 0.361D+00 0.519D+00 Coeff: -0.133D-01 0.101D+00 0.317D-01 0.361D+00 0.519D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.96D-04 DE=-2.97D-07 OVMax= 4.22D-04 Cycle 6 Pass 1 IDiag 1: E= -309.297934553751 Delta-E= -0.000000158964 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297934553751 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-02-0.509D-01-0.426D-01-0.240D-01-0.743D-01 0.119D+01 Coeff: 0.470D-02-0.509D-01-0.426D-01-0.240D-01-0.743D-01 0.119D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=7.87D-04 DE=-1.59D-07 OVMax= 6.52D-04 Cycle 7 Pass 1 IDiag 1: E= -309.297934609571 Delta-E= -0.000000055820 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297934609571 IErMin= 7 ErrMin= 7.08D-06 ErrMax= 7.08D-06 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.236D-01-0.205D-01-0.704D-01-0.149D+00 0.428D+00 Coeff-Com: 0.833D+00 Coeff: 0.278D-02-0.236D-01-0.205D-01-0.704D-01-0.149D+00 0.428D+00 Coeff: 0.833D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.91D-04 DE=-5.58D-08 OVMax= 2.78D-04 Cycle 8 Pass 1 IDiag 1: E= -309.297934622818 Delta-E= -0.000000013247 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297934622818 IErMin= 7 ErrMin= 7.08D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.351D-02 0.751D-04-0.639D-01-0.114D+00-0.176D+00 Coeff-Com: 0.891D+00 0.464D+00 Coeff: 0.108D-02-0.351D-02 0.751D-04-0.639D-01-0.114D+00-0.176D+00 Coeff: 0.891D+00 0.464D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.59D-06 MaxDP=3.45D-04 DE=-1.32D-08 OVMax= 2.95D-04 Cycle 9 Pass 1 IDiag 1: E= -309.297934633008 Delta-E= -0.000000010190 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297934633008 IErMin= 9 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03 0.610D-02 0.545D-02 0.897D-02 0.207D-01-0.117D+00 Coeff-Com: -0.113D+00-0.471D-01 0.124D+01 Coeff: -0.639D-03 0.610D-02 0.545D-02 0.897D-02 0.207D-01-0.117D+00 Coeff: -0.113D+00-0.471D-01 0.124D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=1.70D-04 DE=-1.02D-08 OVMax= 1.45D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297934636639 Delta-E= -0.000000003631 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297934636639 IErMin= 9 ErrMin= 1.47D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-04-0.153D-02-0.376D-02 0.151D-01 0.134D-01 0.111D+00 Coeff-Com: -0.190D+00-0.220D-01-0.616D+00 0.169D+01 Coeff: 0.675D-04-0.153D-02-0.376D-02 0.151D-01 0.134D-01 0.111D+00 Coeff: -0.190D+00-0.220D-01-0.616D+00 0.169D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=5.88D-05 DE=-3.63D-09 OVMax= 1.45D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297934639624 Delta-E= -0.000000002985 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297934639624 IErMin=11 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.685D-02-0.106D-02-0.367D-01-0.389D-01 0.585D-02 Coeff-Com: 0.384D+00 0.293D-01-0.834D+00-0.177D+01 0.327D+01 Coeff: 0.729D-03-0.685D-02-0.106D-02-0.367D-01-0.389D-01 0.585D-02 Coeff: 0.384D+00 0.293D-01-0.834D+00-0.177D+01 0.327D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.42D-04 DE=-2.98D-09 OVMax= 3.49D-04 Cycle 12 Pass 1 IDiag 1: E= -309.297934644136 Delta-E= -0.000000004512 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297934644136 IErMin=12 ErrMin= 5.75D-07 ErrMax= 5.75D-07 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.375D-03 0.682D-03-0.101D-01-0.117D-01-0.325D-01 Coeff-Com: 0.171D+00-0.568D-01 0.106D+00-0.101D+01 0.663D+00 0.118D+01 Coeff: 0.124D-03-0.375D-03 0.682D-03-0.101D-01-0.117D-01-0.325D-01 Coeff: 0.171D+00-0.568D-01 0.106D+00-0.101D+01 0.663D+00 0.118D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=6.09D-05 DE=-4.51D-09 OVMax= 1.47D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297934644785 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297934644785 IErMin=13 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 7.81D-12 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.106D-02 0.614D-03 0.401D-02 0.456D-02-0.219D-02 Coeff-Com: -0.598D-01 0.875D-02 0.134D+00 0.217D+00-0.482D+00 0.695D-01 Coeff-Com: 0.110D+01 Coeff: -0.113D-03 0.106D-02 0.614D-03 0.401D-02 0.456D-02-0.219D-02 Coeff: -0.598D-01 0.875D-02 0.134D+00 0.217D+00-0.482D+00 0.695D-01 Coeff: 0.110D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.37D-05 DE=-6.48D-10 OVMax= 3.29D-05 Cycle 14 Pass 1 IDiag 1: E= -309.297934644816 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297934644816 IErMin=14 ErrMin= 5.56D-08 ErrMax= 5.56D-08 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 7.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.406D-03-0.339D-03-0.705D-03-0.861D-03 0.426D-02 Coeff-Com: 0.962D-02-0.486D-02-0.566D-01-0.172D-02 0.138D+00-0.138D+00 Coeff-Com: -0.462D+00 0.151D+01 Coeff: 0.351D-04-0.406D-03-0.339D-03-0.705D-03-0.861D-03 0.426D-02 Coeff: 0.962D-02-0.486D-02-0.566D-01-0.172D-02 0.138D+00-0.138D+00 Coeff: -0.462D+00 0.151D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.19D-06 DE=-3.13D-11 OVMax= 6.24D-06 Cycle 15 Pass 1 IDiag 1: E= -309.297934644818 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297934644818 IErMin=15 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 7.07D-14 BMatP= 3.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.984D-04-0.543D-04-0.455D-03-0.534D-03-0.147D-03 Coeff-Com: 0.705D-02 0.200D-02-0.162D-01-0.316D-01 0.509D-01 0.177D-01 Coeff-Com: -0.107D+00-0.263D+00 0.134D+01 Coeff: 0.124D-04-0.984D-04-0.543D-04-0.455D-03-0.534D-03-0.147D-03 Coeff: 0.705D-02 0.200D-02-0.162D-01-0.316D-01 0.509D-01 0.177D-01 Coeff: -0.107D+00-0.263D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=7.40D-07 DE=-2.16D-12 OVMax= 2.21D-06 Cycle 16 Pass 1 IDiag 1: E= -309.297934644818 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.87D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297934644818 IErMin=16 ErrMin= 4.87D-09 ErrMax= 4.87D-09 EMaxC= 1.00D-01 BMatC= 3.22D-15 BMatP= 7.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.93D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.662D-05 0.104D-04 0.381D-05-0.137D-04-0.323D-03 0.278D-03 Coeff-Com: 0.118D-03 0.215D-02-0.208D-02-0.381D-02 0.620D-02 0.256D-01 Coeff-Com: -0.913D-01 0.463D-02 0.106D+01 Coeff: 0.662D-05 0.104D-04 0.381D-05-0.137D-04-0.323D-03 0.278D-03 Coeff: 0.118D-03 0.215D-02-0.208D-02-0.381D-02 0.620D-02 0.256D-01 Coeff: -0.913D-01 0.463D-02 0.106D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=1.07D-07 DE=-2.27D-13 OVMax= 2.96D-07 SCF Done: E(UB+HF-LYP) = -309.297934645 A.U. after 16 cycles Convg = 0.8593D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400669858008D+02 PE=-9.122066769580D+02 EE= 2.857272817767D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:00:45 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:46 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 Mon Jun 2 08:00:46 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 Mon Jun 2 08:00:48 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.79700543D-01-3.70915806D-12-2.42072056D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000037237 0.000000000 -0.000129113 2 6 0.001280063 0.000000000 0.001158689 3 8 -0.001242826 0.000000000 -0.001029576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280063 RMS 0.000789080 Leave Link 716 at Mon Jun 2 08:00:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001608788 RMS 0.000938931 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= 1.23D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12452 R2 -0.00454 0.69577 A1 0.06595 -0.02372 0.11978 Eigenvalues --- 0.05586 0.18737 0.69684 RFO step: Lambda=-1.62655863D-06. Quartic linear search produced a step of 0.29550. Iteration 1 RMS(Cart)= 0.00114691 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87174 0.00013 0.00117 -0.00089 0.00028 3.87202 R2 2.31736 -0.00161 -0.00166 -0.00060 -0.00226 2.31510 A1 2.26158 0.00020 -0.00251 0.00366 0.00115 2.26273 Item Value Threshold Converged? Maximum Force 0.001609 0.000002 NO RMS Force 0.000939 0.000001 NO Maximum Displacement 0.001537 0.000006 NO RMS Displacement 0.001147 0.000004 NO Predicted change in Energy=-1.956761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:49 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 0.033186 0.000000 -0.032986 2 6 0 -0.086023 0.000000 2.012530 3 8 0 0.810244 0.000000 2.847734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.048986 0.000000 3 O 2.983683 1.225096 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.2799946 3.8040743 3.7000294 Leave Link 202 at Mon Jun 2 08:00:49 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1337290768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:49 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= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:50 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7530 Leave Link 401 at Mon Jun 2 08:00:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297935235539 DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297935235539 IErMin= 1 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 3.66D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.71D-05 MaxDP=7.97D-04 OVMax= 7.08D-04 Cycle 2 Pass 1 IDiag 1: E= -309.297936409100 Delta-E= -0.000001173561 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297936409100 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.66D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.386D+00 0.614D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.385D+00 0.615D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=3.79D-04 DE=-1.17D-06 OVMax= 4.26D-04 Cycle 3 Pass 1 IDiag 1: E= -309.297936209217 Delta-E= 0.000000199882 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297936409100 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 1.93D-06 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: 0.217D-01 0.543D+00 0.435D+00 Coeff-En: 0.000D+00 0.574D+00 0.426D+00 Coeff: 0.102D-01 0.559D+00 0.431D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=2.11D-04 DE= 2.00D-07 OVMax= 2.86D-04 Cycle 4 Pass 1 IDiag 1: E= -309.297936752087 Delta-E= -0.000000542869 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297936752087 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01 0.363D+00 0.315D+00 0.307D+00 Coeff: 0.144D-01 0.363D+00 0.315D+00 0.307D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.23D-04 DE=-5.43D-07 OVMax= 2.19D-04 Cycle 5 Pass 1 IDiag 1: E= -309.297936798396 Delta-E= -0.000000046310 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297936798396 IErMin= 5 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.865D-01 0.113D+00 0.281D+00 0.531D+00 Coeff: -0.115D-01 0.865D-01 0.113D+00 0.281D+00 0.531D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=6.46D-05 DE=-4.63D-08 OVMax= 9.54D-05 Cycle 6 Pass 1 IDiag 1: E= -309.297936810673 Delta-E= -0.000000012277 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297936810673 IErMin= 6 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.244D-01 0.409D-01 0.151D+00 0.258D+00 0.530D+00 Coeff: -0.401D-02 0.244D-01 0.409D-01 0.151D+00 0.258D+00 0.530D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=8.47D-05 DE=-1.23D-08 OVMax= 7.20D-05 Cycle 7 Pass 1 IDiag 1: E= -309.297936810476 Delta-E= 0.000000000197 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -309.297936810673 IErMin= 6 ErrMin= 3.13D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.148D-01-0.192D-01 0.120D-02-0.987D-01 0.606D+00 Coeff-Com: 0.525D+00 Coeff: 0.120D-02-0.148D-01-0.192D-01 0.120D-02-0.987D-01 0.606D+00 Coeff: 0.525D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.48D-05 DE= 1.97D-10 OVMax= 4.37D-05 Cycle 8 Pass 1 IDiag 1: E= -309.297936811673 Delta-E= -0.000000001197 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297936811673 IErMin= 8 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.659D-02-0.104D-01-0.499D-01-0.886D-01 0.984D-01 Coeff-Com: -0.236D+00 0.129D+01 Coeff: 0.135D-02-0.659D-02-0.104D-01-0.499D-01-0.886D-01 0.984D-01 Coeff: -0.236D+00 0.129D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=4.18D-05 DE=-1.20D-09 OVMax= 4.02D-05 Cycle 9 Pass 1 IDiag 1: E= -309.297936811976 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297936811976 IErMin= 9 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.357D-02 0.295D-02-0.528D-03 0.146D-01-0.163D+00 Coeff-Com: -0.168D-01-0.189D+00 0.135D+01 Coeff: -0.173D-03 0.357D-02 0.295D-02-0.528D-03 0.146D-01-0.163D+00 Coeff: -0.168D-01-0.189D+00 0.135D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.60D-05 DE=-3.03D-10 OVMax= 3.03D-05 Cycle 10 Pass 1 IDiag 1: E= -309.297936812098 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297936812098 IErMin=10 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.936D-03 0.543D-03 0.868D-02 0.543D-02 0.973D-01 Coeff-Com: 0.673D-01-0.185D+00-0.870D+00 0.188D+01 Coeff: -0.108D-03-0.936D-03 0.543D-03 0.868D-02 0.543D-02 0.973D-01 Coeff: 0.673D-01-0.185D+00-0.870D+00 0.188D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=1.31D-05 DE=-1.22D-10 OVMax= 2.71D-05 Cycle 11 Pass 1 IDiag 1: E= -309.297936812181 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297936812181 IErMin=11 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 5.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.184D-02-0.349D-02-0.976D-02-0.176D-01 0.450D-02 Coeff-Com: -0.610D-01 0.344D+00 0.277D-02-0.209D+01 0.283D+01 Coeff: 0.243D-03-0.184D-02-0.349D-02-0.976D-02-0.176D-01 0.450D-02 Coeff: -0.610D-01 0.344D+00 0.277D-02-0.209D+01 0.283D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.67D-05 DE=-8.28D-11 OVMax= 4.10D-05 Cycle 12 Pass 1 IDiag 1: E= -309.297936812269 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297936812269 IErMin=12 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03 0.194D-03-0.116D-02-0.698D-02-0.587D-02-0.614D-01 Coeff-Com: -0.570D-01 0.219D+00 0.475D+00-0.170D+01 0.780D+00 0.136D+01 Coeff: 0.143D-03 0.194D-03-0.116D-02-0.698D-02-0.587D-02-0.614D-01 Coeff: -0.570D-01 0.219D+00 0.475D+00-0.170D+01 0.780D+00 0.136D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.29D-05 DE=-8.84D-11 OVMax= 3.23D-05 Cycle 13 Pass 1 IDiag 1: E= -309.297936812298 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297936812298 IErMin=13 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04 0.372D-03 0.800D-03 0.181D-02 0.384D-02-0.123D-01 Coeff-Com: 0.122D-01-0.470D-01 0.356D-01 0.306D+00-0.485D+00 0.692D-02 Coeff-Com: 0.118D+01 Coeff: -0.561D-04 0.372D-03 0.800D-03 0.181D-02 0.384D-02-0.123D-01 Coeff: 0.122D-01-0.470D-01 0.356D-01 0.306D+00-0.485D+00 0.692D-02 Coeff: 0.118D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.93D-06 DE=-2.86D-11 OVMax= 6.87D-06 Cycle 14 Pass 1 IDiag 1: E= -309.297936812299 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297936812299 IErMin=14 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 9.74D-15 BMatP= 2.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-05-0.155D-03-0.197D-03-0.148D-03-0.614D-03 0.931D-02 Coeff-Com: -0.563D-03-0.704D-03-0.475D-01 0.777D-02 0.147D+00-0.137D+00 Coeff-Com: -0.471D+00 0.149D+01 Coeff: 0.719D-05-0.155D-03-0.197D-03-0.148D-03-0.614D-03 0.931D-02 Coeff: -0.563D-03-0.704D-03-0.475D-01 0.777D-02 0.147D+00-0.137D+00 Coeff: -0.471D+00 0.149D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=4.03D-07 DE=-1.48D-12 OVMax= 9.98D-07 Cycle 15 Pass 1 IDiag 1: E= -309.297936812299 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.32D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297936812299 IErMin=15 ErrMin= 2.32D-09 ErrMax= 2.32D-09 EMaxC= 1.00D-01 BMatC= 9.36D-16 BMatP= 9.74D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-05-0.196D-04-0.668D-04-0.140D-03-0.345D-03 0.834D-05 Coeff-Com: -0.117D-02 0.565D-02 0.818D-03-0.361D-01 0.293D-01 0.348D-01 Coeff-Com: -0.693D-01-0.288D+00 0.132D+01 Coeff: 0.542D-05-0.196D-04-0.668D-04-0.140D-03-0.345D-03 0.834D-05 Coeff: -0.117D-02 0.565D-02 0.818D-03-0.361D-01 0.293D-01 0.348D-01 Coeff: -0.693D-01-0.288D+00 0.132D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=7.85D-08 DE=-1.14D-13 OVMax= 2.21D-07 SCF Done: E(UB+HF-LYP) = -309.297936812 A.U. after 15 cycles Convg = 0.7076D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400705870527D+02 PE=-9.122418629130D+02 EE= 2.857396099712D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:00:53 2008, MaxMem= 1468006400 cpu: 6.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:54 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:56 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.78603711D-01-1.90051815D-12-2.33447279D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000018252 0.000000000 -0.000127171 2 6 0.000138568 0.000000000 0.000154758 3 8 -0.000120316 0.000000000 -0.000027586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154758 RMS 0.000091222 Leave Link 716 at Mon Jun 2 08:00:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129310 RMS 0.000119827 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= 1.11D+00 RLast= 2.56D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12229 R2 0.04706 0.68627 A1 0.06322 0.03075 0.10810 Eigenvalues --- 0.05146 0.17281 0.69240 RFO step: Lambda=-1.68595316D-07. Quartic linear search produced a step of 0.11986. Iteration 1 RMS(Cart)= 0.00081501 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87202 0.00012 0.00003 0.00062 0.00065 3.87268 R2 2.31510 -0.00010 -0.00027 0.00004 -0.00024 2.31486 A1 2.26273 0.00013 0.00014 0.00074 0.00088 2.26361 Item Value Threshold Converged? Maximum Force 0.000129 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.000772 0.000006 NO RMS Displacement 0.000815 0.000004 NO Predicted change in Energy=-1.099050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:56 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.032961 0.000000 -0.033381 2 6 0 -0.085628 0.000000 2.012517 3 8 0 0.810075 0.000000 2.848142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049332 0.000000 3 O 2.984474 1.224972 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.5305520 3.8020633 3.6983139 Leave Link 202 at Mon Jun 2 08:00:57 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1237272617 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:57 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:57 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7530 Leave Link 401 at Mon Jun 2 08:00:58 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297936697601 DIIS: error= 6.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297936697601 IErMin= 1 ErrMin= 6.12D-05 ErrMax= 6.12D-05 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.60D-04 OVMax= 2.60D-04 Cycle 2 Pass 1 IDiag 1: E= -309.297936925100 Delta-E= -0.000000227498 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297936925100 IErMin= 2 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D+00 0.743D+00 Coeff: 0.257D+00 0.743D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=3.12D-04 DE=-2.27D-07 OVMax= 2.94D-04 Cycle 3 Pass 1 IDiag 1: E= -309.297936852001 Delta-E= 0.000000073099 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297936925100 IErMin= 2 ErrMin= 3.50D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.645D+00 0.392D+00 Coeff: -0.370D-01 0.645D+00 0.392D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.39D-04 DE= 7.31D-08 OVMax= 2.51D-04 Cycle 4 Pass 1 IDiag 1: E= -309.297936957592 Delta-E= -0.000000105591 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297936957592 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.461D+00 0.289D+00 0.298D+00 Coeff: -0.479D-01 0.461D+00 0.289D+00 0.298D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=9.79D-05 DE=-1.06D-07 OVMax= 9.28D-05 Cycle 5 Pass 1 IDiag 1: E= -309.297936964983 Delta-E= -0.000000007392 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297936964983 IErMin= 5 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.837D-01 0.547D-01 0.279D+00 0.593D+00 Coeff: -0.108D-01 0.837D-01 0.547D-01 0.279D+00 0.593D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.19D-05 DE=-7.39D-09 OVMax= 3.59D-05 Cycle 6 Pass 1 IDiag 1: E= -309.297936966603 Delta-E= -0.000000001620 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297936966603 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.978D-02 0.857D-02 0.133D+00 0.364D+00 0.487D+00 Coeff: -0.212D-02 0.978D-02 0.857D-02 0.133D+00 0.364D+00 0.487D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=8.70D-06 DE=-1.62D-09 OVMax= 1.31D-05 Cycle 7 Pass 1 IDiag 1: E= -309.297936966623 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297936966623 IErMin= 7 ErrMin= 9.15D-07 ErrMax= 9.15D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.298D-01-0.168D-01-0.118D-01 0.915D-01 0.449D+00 Coeff-Com: 0.515D+00 Coeff: 0.265D-02-0.298D-01-0.168D-01-0.118D-01 0.915D-01 0.449D+00 Coeff: 0.515D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=1.77D-05 DE=-2.03D-11 OVMax= 1.63D-05 Cycle 8 Pass 1 IDiag 1: E= -309.297936966703 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297936966703 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-03-0.336D-02-0.319D-02-0.137D-01-0.569D-01-0.737D-01 Coeff-Com: -0.681D-01 0.122D+01 Coeff: 0.529D-03-0.336D-02-0.319D-02-0.137D-01-0.569D-01-0.737D-01 Coeff: -0.681D-01 0.122D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=1.56D-05 DE=-7.93D-11 OVMax= 1.31D-05 Cycle 9 Pass 1 IDiag 1: E= -309.297936966719 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297936966719 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 3.87D-12 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-03 0.607D-02 0.306D-02 0.156D-01 0.435D-02-0.147D+00 Coeff-Com: 0.594D-01-0.407D+00 0.147D+01 Coeff: -0.625D-03 0.607D-02 0.306D-02 0.156D-01 0.435D-02-0.147D+00 Coeff: 0.594D-01-0.407D+00 0.147D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=7.73D-06 DE=-1.65D-11 OVMax= 8.27D-06 Cycle 10 Pass 1 IDiag 1: E= -309.297936966729 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297936966729 IErMin=10 ErrMin= 5.59D-08 ErrMax= 5.59D-08 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.169D-04 0.418D-03 0.146D-02 0.142D-01 0.474D-01 Coeff-Com: -0.216D-01-0.216D+00-0.218D+00 0.139D+01 Coeff: -0.326D-04 0.169D-04 0.418D-03 0.146D-02 0.142D-01 0.474D-01 Coeff: -0.216D-01-0.216D+00-0.218D+00 0.139D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=4.85D-06 DE=-9.27D-12 OVMax= 4.89D-06 Cycle 11 Pass 1 IDiag 1: E= -309.297936966732 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297936966732 IErMin=11 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 3.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03-0.296D-02-0.214D-02-0.849D-02-0.214D-01-0.752D-02 Coeff-Com: 0.134D-01 0.521D+00-0.373D+00-0.202D+01 0.290D+01 Coeff: 0.327D-03-0.296D-02-0.214D-02-0.849D-02-0.214D-01-0.752D-02 Coeff: 0.134D-01 0.521D+00-0.373D+00-0.202D+01 0.290D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=3.05D-06 DE=-3.58D-12 OVMax= 7.60D-06 Cycle 12 Pass 1 IDiag 1: E= -309.297936966736 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297936966736 IErMin=12 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 9.28D-14 BMatP= 1.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.146D-02 0.750D-03 0.139D-02-0.177D-02-0.345D-01 Coeff-Com: 0.499D-02-0.483D-01 0.367D+00-0.376D+00-0.114D+01 0.222D+01 Coeff: -0.112D-03 0.146D-02 0.750D-03 0.139D-02-0.177D-02-0.345D-01 Coeff: 0.499D-02-0.483D-01 0.367D+00-0.376D+00-0.114D+01 0.222D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=3.51D-06 DE=-4.04D-12 OVMax= 8.68D-06 Cycle 13 Pass 1 IDiag 1: E= -309.297936966738 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297936966738 IErMin=13 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 9.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-04 0.938D-03 0.630D-03 0.224D-02 0.225D-02-0.277D-02 Coeff-Com: -0.712D-02-0.994D-01 0.169D+00 0.250D+00-0.797D+00 0.466D+00 Coeff-Com: 0.102D+01 Coeff: -0.974D-04 0.938D-03 0.630D-03 0.224D-02 0.225D-02-0.277D-02 Coeff: -0.712D-02-0.994D-01 0.169D+00 0.250D+00-0.797D+00 0.466D+00 Coeff: 0.102D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.32D-08 MaxDP=9.85D-07 DE=-2.16D-12 OVMax= 2.42D-06 Cycle 14 Pass 1 IDiag 1: E= -309.297936966739 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.55D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297936966739 IErMin=14 ErrMin= 2.55D-09 ErrMax= 2.55D-09 EMaxC= 1.00D-01 BMatC= 8.43D-16 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.222D-03-0.143D-03-0.367D-03-0.112D-03 0.283D-02 Coeff-Com: 0.801D-03 0.117D-01-0.452D-01-0.424D-02 0.211D+00-0.291D+00 Coeff-Com: -0.403D-01 0.116D+01 Coeff: 0.196D-04-0.222D-03-0.143D-03-0.367D-03-0.112D-03 0.283D-02 Coeff: 0.801D-03 0.117D-01-0.452D-01-0.424D-02 0.211D+00-0.291D+00 Coeff: -0.403D-01 0.116D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.57D-07 DE=-3.98D-13 OVMax= 3.73D-07 Cycle 15 Pass 1 IDiag 1: E= -309.297936966739 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.10D-10 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -309.297936966739 IErMin=15 ErrMin= 9.10D-10 ErrMax= 9.10D-10 EMaxC= 1.00D-01 BMatC= 7.43D-17 BMatP= 8.43D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-05-0.850D-04-0.531D-04-0.209D-03-0.170D-03-0.155D-04 Coeff-Com: 0.707D-03 0.113D-01-0.154D-01-0.298D-01 0.632D-01-0.946D-02 Coeff-Com: -0.128D+00-0.223D+00 0.133D+01 Coeff: 0.927D-05-0.850D-04-0.531D-04-0.209D-03-0.170D-03-0.155D-04 Coeff: 0.707D-03 0.113D-01-0.154D-01-0.298D-01 0.632D-01-0.946D-02 Coeff: -0.128D+00-0.223D+00 0.133D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=4.77D-08 DE= 1.71D-13 OVMax= 1.28D-07 SCF Done: E(UB+HF-LYP) = -309.297936967 A.U. after 15 cycles Convg = 0.3957D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400710984452D+02 PE=-9.122221245633D+02 EE= 2.857293618897D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:01:00 2008, MaxMem= 1468006400 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:01 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:03 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.78109958D-01-9.09067102D-13-2.30927928D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000000862 0.000000000 -0.000081643 2 6 -0.000004330 0.000000000 0.000037457 3 8 0.000005192 0.000000000 0.000044186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081643 RMS 0.000033446 Leave Link 716 at Mon Jun 2 08:01:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079921 RMS 0.000059070 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.41D+00 RLast= 1.12D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.07076 R2 0.07054 0.82618 A1 0.01690 0.00835 0.07726 Eigenvalues --- 0.05338 0.08799 0.83284 RFO step: Lambda=-4.55383517D-08. Quartic linear search produced a step of 0.69176. Iteration 1 RMS(Cart)= 0.00070023 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87268 0.00008 0.00045 0.00062 0.00107 3.87375 R2 2.31486 0.00004 -0.00016 0.00011 -0.00005 2.31481 A1 2.26361 0.00005 0.00061 -0.00016 0.00045 2.26406 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.000882 0.000006 NO RMS Displacement 0.000700 0.000004 NO Predicted change in Energy=-5.374120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.032817 0.000000 -0.033847 2 6 0 -0.085434 0.000000 2.012639 3 8 0 0.810025 0.000000 2.848486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049900 0.000000 3 O 2.985281 1.224944 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.6397097 3.7999038 3.6963516 Leave Link 202 at Mon Jun 2 08:01:04 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1087444425 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:04 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:05 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7530 Leave Link 401 at Mon Jun 2 08:01:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297936948021 DIIS: error= 2.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297936948021 IErMin= 1 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.22D-04 OVMax= 1.53D-04 Cycle 2 Pass 1 IDiag 1: E= -309.297937000387 Delta-E= -0.000000052366 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297937000387 IErMin= 1 ErrMin= 2.36D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D+00 0.540D+00 Coeff: 0.460D+00 0.540D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=1.66D-04 DE=-5.24D-08 OVMax= 1.66D-04 Cycle 3 Pass 1 IDiag 1: E= -309.297936996104 Delta-E= 0.000000004283 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297937000387 IErMin= 1 ErrMin= 2.36D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-02 0.506D+00 0.503D+00 Coeff: -0.926D-02 0.506D+00 0.503D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.48D-04 DE= 4.28D-09 OVMax= 1.66D-04 Cycle 4 Pass 1 IDiag 1: E= -309.297937021041 Delta-E= -0.000000024937 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297937021041 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.390D+00 0.415D+00 0.244D+00 Coeff: -0.489D-01 0.390D+00 0.415D+00 0.244D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=6.28D-05 DE=-2.49D-08 OVMax= 6.17D-05 Cycle 5 Pass 1 IDiag 1: E= -309.297937029483 Delta-E= -0.000000008443 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297937029483 IErMin= 5 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.416D-01 0.464D-01 0.905D-01 0.829D+00 Coeff: -0.712D-02 0.416D-01 0.464D-01 0.905D-01 0.829D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.37D-05 DE=-8.44D-09 OVMax= 1.44D-05 Cycle 6 Pass 1 IDiag 1: E= -309.297937029599 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297937029599 IErMin= 6 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.153D-01-0.116D-01 0.236D-02 0.333D+00 0.691D+00 Coeff: 0.323D-03-0.153D-01-0.116D-01 0.236D-02 0.333D+00 0.691D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=5.47D-06 DE=-1.15D-10 OVMax= 7.78D-06 Cycle 7 Pass 1 IDiag 1: E= -309.297937029614 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297937029614 IErMin= 7 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.291D-01-0.276D-01-0.215D-01 0.131D+00 0.559D+00 Coeff-Com: 0.386D+00 Coeff: 0.305D-02-0.291D-01-0.276D-01-0.215D-01 0.131D+00 0.559D+00 Coeff: 0.386D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=8.28D-06 DE=-1.54D-11 OVMax= 7.52D-06 Cycle 8 Pass 1 IDiag 1: E= -309.297937029630 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297937029630 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.395D-02 0.152D-02 0.541D-02-0.929D-01-0.225D+00 Coeff-Com: 0.110D+00 0.120D+01 Coeff: -0.180D-03 0.395D-02 0.152D-02 0.541D-02-0.929D-01-0.225D+00 Coeff: 0.110D+00 0.120D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=7.34D-06 DE=-1.65D-11 OVMax= 7.01D-06 Cycle 9 Pass 1 IDiag 1: E= -309.297937029640 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297937029640 IErMin= 9 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-03 0.320D-02 0.391D-02 0.517D-02 0.456D-01 0.130D-01 Coeff-Com: -0.101D+00-0.959D+00 0.199D+01 Coeff: -0.501D-03 0.320D-02 0.391D-02 0.517D-02 0.456D-01 0.130D-01 Coeff: -0.101D+00-0.959D+00 0.199D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=6.88D-06 DE=-9.61D-12 OVMax= 7.92D-06 Cycle 10 Pass 1 IDiag 1: E= -309.297937029647 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297937029647 IErMin=10 ErrMin= 4.81D-08 ErrMax= 4.81D-08 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 6.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-03-0.371D-02-0.332D-02-0.590D-02 0.361D-02 0.444D-01 Coeff-Com: 0.921D-01 0.251D+00-0.144D+01 0.206D+01 Coeff: 0.431D-03-0.371D-02-0.332D-02-0.590D-02 0.361D-02 0.444D-01 Coeff: 0.921D-01 0.251D+00-0.144D+01 0.206D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.00D-06 DE=-6.59D-12 OVMax= 7.10D-06 Cycle 11 Pass 1 IDiag 1: E= -309.297937029651 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297937029651 IErMin=11 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 2.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.113D-02-0.161D-02-0.184D-02-0.382D-01-0.351D-02 Coeff-Com: -0.312D-01 0.774D+00-0.102D+01-0.100D+01 0.232D+01 Coeff: 0.202D-03-0.113D-02-0.161D-02-0.184D-02-0.382D-01-0.351D-02 Coeff: -0.312D-01 0.774D+00-0.102D+01-0.100D+01 0.232D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=3.39D-06 DE=-4.38D-12 OVMax= 8.64D-06 Cycle 12 Pass 1 IDiag 1: E= -309.297937029654 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297937029654 IErMin=12 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 4.50D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.207D-02 0.174D-02 0.206D-02-0.809D-02-0.217D-01 Coeff-Com: -0.757D-01-0.649D-01 0.730D+00-0.131D+01 0.407D+00 0.134D+01 Coeff: -0.207D-03 0.207D-02 0.174D-02 0.206D-02-0.809D-02-0.217D-01 Coeff: -0.757D-01-0.649D-01 0.730D+00-0.131D+01 0.407D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.05D-06 DE=-3.35D-12 OVMax= 5.10D-06 Cycle 13 Pass 1 IDiag 1: E= -309.297937029655 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.79D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297937029655 IErMin=13 ErrMin= 7.79D-09 ErrMax= 7.79D-09 EMaxC= 1.00D-01 BMatC= 7.21D-15 BMatP= 4.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04 0.224D-03 0.221D-03 0.684D-03 0.308D-02 0.123D-02 Coeff-Com: 0.315D-02-0.767D-01 0.138D+00 0.112D-02-0.175D+00 0.253D-01 Coeff-Com: 0.108D+01 Coeff: -0.295D-04 0.224D-03 0.221D-03 0.684D-03 0.308D-02 0.123D-02 Coeff: 0.315D-02-0.767D-01 0.138D+00 0.112D-02-0.175D+00 0.253D-01 Coeff: 0.108D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=2.88D-07 DE=-7.39D-13 OVMax= 7.56D-07 Cycle 14 Pass 1 IDiag 1: E= -309.297937029655 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.88D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -309.297937029655 IErMin=14 ErrMin= 2.88D-09 ErrMax= 2.88D-09 EMaxC= 1.00D-01 BMatC= 1.26D-15 BMatP= 7.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.270D-03-0.213D-03-0.450D-03 0.642D-03 0.390D-02 Coeff-Com: 0.313D-02 0.174D-01-0.100D+00 0.153D+00-0.220D-01-0.173D+00 Coeff-Com: -0.122D+00 0.124D+01 Coeff: 0.258D-04-0.270D-03-0.213D-03-0.450D-03 0.642D-03 0.390D-02 Coeff: 0.313D-02 0.174D-01-0.100D+00 0.153D+00-0.220D-01-0.173D+00 Coeff: -0.122D+00 0.124D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=8.64D-08 DE= 0.00D+00 OVMax= 1.99D-07 SCF Done: E(UB+HF-LYP) = -309.297937030 A.U. after 14 cycles Convg = 0.6389D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400714042267D+02 PE=-9.121932578342D+02 EE= 2.857151721354D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:01:08 2008, MaxMem= 1468006400 cpu: 5.8 (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 Mon Jun 2 08:01:09 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:11 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.77650187D-01 4.22511176D-13-2.29335855D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000009503 0.000000000 -0.000021013 2 6 -0.000041348 0.000000000 -0.000016584 3 8 0.000031845 0.000000000 0.000037597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041348 RMS 0.000023438 Leave Link 716 at Mon Jun 2 08:01:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051525 RMS 0.000031911 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.17D+00 RLast= 1.17D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.05130 R2 0.02541 0.72538 A1 0.01369 -0.01007 0.08489 Eigenvalues --- 0.04533 0.08976 0.72648 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.20593. Iteration 1 RMS(Cart)= 0.00017413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87375 0.00002 0.00022 0.00016 0.00038 3.87413 R2 2.31481 0.00005 -0.00001 0.00007 0.00006 2.31487 A1 2.26406 0.00000 0.00009 -0.00016 -0.00007 2.26399 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-5.281734D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:11 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 0.032817 0.000000 -0.033971 2 6 0 -0.085468 0.000000 2.012715 3 8 0 0.810059 0.000000 2.848534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.050101 0.000000 3 O 2.985454 1.224974 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.6096189 3.7994003 3.6958529 Leave Link 202 at Mon Jun 2 08:01:12 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1037892412 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:12 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:12 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7530 Leave Link 401 at Mon Jun 2 08:01:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297937029836 DIIS: error= 9.02D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297937029836 IErMin= 1 ErrMin= 9.02D-06 ErrMax= 9.02D-06 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 9.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=2.95D-05 OVMax= 3.33D-05 Cycle 2 Pass 1 IDiag 1: E= -309.297937034570 Delta-E= -0.000000004734 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297937034570 IErMin= 2 ErrMin= 4.96D-06 ErrMax= 4.96D-06 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 9.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D+00 0.668D+00 Coeff: 0.332D+00 0.668D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.86D-05 DE=-4.73D-09 OVMax= 2.62D-05 Cycle 3 Pass 1 IDiag 1: E= -309.297937032735 Delta-E= 0.000000001834 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297937034570 IErMin= 2 ErrMin= 4.96D-06 ErrMax= 8.88D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.622D+00 0.382D+00 Coeff: -0.346D-02 0.622D+00 0.382D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.34D-05 DE= 1.83D-09 OVMax= 3.58D-05 Cycle 4 Pass 1 IDiag 1: E= -309.297937035260 Delta-E= -0.000000002524 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297937035260 IErMin= 4 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.464D+00 0.313D+00 0.234D+00 Coeff: -0.107D-01 0.464D+00 0.313D+00 0.234D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=9.86D-06 DE=-2.52D-09 OVMax= 1.13D-05 Cycle 5 Pass 1 IDiag 1: E= -309.297937035614 Delta-E= -0.000000000354 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297937035614 IErMin= 5 ErrMin= 4.53D-07 ErrMax= 4.53D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.739D-01 0.844D-01 0.515D-01 0.802D+00 Coeff: -0.121D-01 0.739D-01 0.844D-01 0.515D-01 0.802D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.66D-06 DE=-3.54D-10 OVMax= 1.84D-06 Cycle 6 Pass 1 IDiag 1: E= -309.297937035619 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297937035619 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02 0.137D-01 0.298D-01 0.105D-01 0.452D+00 0.498D+00 Coeff: -0.376D-02 0.137D-01 0.298D-01 0.105D-01 0.452D+00 0.498D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.54D-06 DE=-5.68D-12 OVMax= 2.39D-06 Cycle 7 Pass 1 IDiag 1: E= -309.297937035620 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297937035620 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-03-0.124D-01-0.718D-02-0.518D-02 0.450D-03 0.469D+00 Coeff-Com: 0.554D+00 Coeff: 0.684D-03-0.124D-01-0.718D-02-0.518D-02 0.450D-03 0.469D+00 Coeff: 0.554D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=1.86D-06 DE=-9.09D-13 OVMax= 1.52D-06 Cycle 8 Pass 1 IDiag 1: E= -309.297937035621 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297937035621 IErMin= 8 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.255D-02-0.208D-02-0.343D-02-0.293D-01-0.561D-02 Coeff-Com: 0.330D-01 0.101D+01 Coeff: 0.385D-03-0.255D-02-0.208D-02-0.343D-02-0.293D-01-0.561D-02 Coeff: 0.330D-01 0.101D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=7.22D-07 DE=-1.25D-12 OVMax= 8.54D-07 Cycle 9 Pass 1 IDiag 1: E= -309.297937035622 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297937035622 IErMin= 9 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 3.69D-14 BMatP= 5.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-03 0.446D-02 0.220D-02 0.200D-02 0.145D-01-0.214D+00 Coeff-Com: -0.126D+00-0.299D+00 0.162D+01 Coeff: -0.349D-03 0.446D-02 0.220D-02 0.200D-02 0.145D-01-0.214D+00 Coeff: -0.126D+00-0.299D+00 0.162D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=6.74D-07 DE=-2.27D-13 OVMax= 1.51D-06 Cycle 10 Pass 1 IDiag 1: E= -309.297937035622 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297937035622 IErMin=10 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 3.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.243D-03 0.623D-03 0.173D-02 0.847D-02 0.942D-01 Coeff-Com: 0.227D-02-0.459D+00-0.494D+00 0.185D+01 Coeff: -0.657D-04 0.243D-03 0.623D-03 0.173D-02 0.847D-02 0.942D-01 Coeff: 0.227D-02-0.459D+00-0.494D+00 0.185D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=6.68D-07 DE=-1.14D-13 OVMax= 1.57D-06 Cycle 11 Pass 1 IDiag 1: E= -309.297937035622 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.21D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297937035622 IErMin=11 ErrMin= 8.21D-09 ErrMax= 8.21D-09 EMaxC= 1.00D-01 BMatC= 6.44D-15 BMatP= 1.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.324D-02-0.231D-02-0.253D-02-0.266D-01 0.578D-01 Coeff-Com: 0.756D-01 0.542D+00-0.392D+00-0.194D+01 0.269D+01 Coeff: 0.301D-03-0.324D-02-0.231D-02-0.253D-02-0.266D-01 0.578D-01 Coeff: 0.756D-01 0.542D+00-0.392D+00-0.194D+01 0.269D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=7.96D-07 DE=-5.12D-13 OVMax= 2.00D-06 Cycle 12 Pass 1 IDiag 1: E= -309.297937035622 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.87D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297937035622 IErMin=12 ErrMin= 4.87D-09 ErrMax= 4.87D-09 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 6.44D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-04 0.154D-02 0.371D-03 0.900D-03 0.118D-02-0.632D-01 Coeff-Com: -0.401D-01 0.126D-01 0.426D+00-0.135D+00-0.110D+01 0.190D+01 Coeff: -0.764D-04 0.154D-02 0.371D-03 0.900D-03 0.118D-02-0.632D-01 Coeff: -0.401D-01 0.126D-01 0.426D+00-0.135D+00-0.110D+01 0.190D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=5.66D-07 DE=-1.71D-13 OVMax= 1.29D-06 Cycle 13 Pass 1 IDiag 1: E= -309.297937035622 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.85D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297937035622 IErMin=13 ErrMin= 8.85D-10 ErrMax= 8.85D-10 EMaxC= 1.00D-01 BMatC= 9.89D-17 BMatP= 2.42D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.140D-03 0.108D-03 0.129D-03 0.210D-02 0.334D-02 Coeff-Com: 0.286D-03-0.637D-01-0.295D-01 0.217D+00-0.885D-01-0.283D+00 Coeff-Com: 0.124D+01 Coeff: -0.188D-04 0.140D-03 0.108D-03 0.129D-03 0.210D-02 0.334D-02 Coeff: 0.286D-03-0.637D-01-0.295D-01 0.217D+00-0.885D-01-0.283D+00 Coeff: 0.124D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=8.26D-08 DE=-5.68D-14 OVMax= 1.60D-07 SCF Done: E(UB+HF-LYP) = -309.297937036 A.U. after 13 cycles Convg = 0.5471D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400713915992D+02 PE=-9.121838847490D+02 EE= 2.857107668730D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:01:15 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:16 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 Mon Jun 2 08:01:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:18 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.77567706D-01 2.50539257D-13-2.29349539D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000009041 0.000000000 -0.000002831 2 6 -0.000009845 0.000000000 -0.000004371 3 8 0.000000804 0.000000000 0.000007202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009845 RMS 0.000005357 Leave Link 716 at Mon Jun 2 08:01:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008085 RMS 0.000005157 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.13D+00 RLast= 3.89D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04953 R2 0.01322 0.68076 A1 0.02074 0.00396 0.08697 Eigenvalues --- 0.04015 0.09605 0.68107 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.14814. Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87413 0.00000 0.00006 0.00000 0.00006 3.87418 R2 2.31487 0.00001 0.00001 0.00000 0.00001 2.31488 A1 2.26399 0.00000 -0.00001 -0.00004 -0.00005 2.26394 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.818049D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:19 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 0.032827 0.000000 -0.033979 2 6 0 -0.085491 0.000000 2.012734 3 8 0 0.810071 0.000000 2.848524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.050130 0.000000 3 O 2.985453 1.224980 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.5932325 3.7993857 3.6958269 Leave Link 202 at Mon Jun 2 08:01:19 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1032787190 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:20 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7530 Leave Link 401 at Mon Jun 2 08:01:21 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297937034706 DIIS: error= 4.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297937034706 IErMin= 1 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.67D-05 OVMax= 1.55D-05 Cycle 2 Pass 1 IDiag 1: E= -309.297937035777 Delta-E= -0.000000001072 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297937035777 IErMin= 2 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.104D+01 Coeff: -0.427D-01 0.104D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=1.64D-05 DE=-1.07D-09 OVMax= 1.31D-05 Cycle 3 Pass 1 IDiag 1: E= -309.297937035721 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297937035777 IErMin= 2 ErrMin= 6.42D-07 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.763D+00 0.288D+00 Coeff: -0.503D-01 0.763D+00 0.288D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=7.19D-06 DE= 5.62D-11 OVMax= 6.65D-06 Cycle 4 Pass 1 IDiag 1: E= -309.297937035811 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297937035811 IErMin= 4 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.136D+00 0.104D+00 0.775D+00 Coeff: -0.145D-01 0.136D+00 0.104D+00 0.775D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=3.10D-06 DE=-9.02D-11 OVMax= 2.48D-06 Cycle 5 Pass 1 IDiag 1: E= -309.297937035814 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297937035814 IErMin= 5 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 3.52D-13 BMatP= 3.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-03-0.375D-02 0.124D-01 0.272D+00 0.720D+00 Coeff: -0.826D-03-0.375D-02 0.124D-01 0.272D+00 0.720D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=8.85D-07 DE=-2.10D-12 OVMax= 8.67D-07 Cycle 6 Pass 1 IDiag 1: E= -309.297937035814 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297937035814 IErMin= 5 ErrMin= 4.04D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 4.55D-13 BMatP= 3.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.278D-01-0.110D-01 0.616D-01 0.610D+00 0.366D+00 Coeff: 0.176D-02-0.278D-01-0.110D-01 0.616D-01 0.610D+00 0.366D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=9.91D-07 DE=-1.71D-13 OVMax= 8.70D-07 Cycle 7 Pass 1 IDiag 1: E= -309.297937035814 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -309.297937035814 IErMin= 7 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 7.97D-14 BMatP= 3.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.248D-01-0.963D-02-0.904D-02 0.240D+00 0.268D+00 Coeff-Com: 0.533D+00 Coeff: 0.213D-02-0.248D-01-0.963D-02-0.904D-02 0.240D+00 0.268D+00 Coeff: 0.533D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=5.22D-07 DE= 0.00D+00 OVMax= 4.07D-07 Cycle 8 Pass 1 IDiag 1: E= -309.297937035814 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -309.297937035814 IErMin= 7 ErrMin= 2.05D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 4.85D-14 BMatP= 7.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-03-0.665D-02-0.513D-02-0.644D-01-0.152D+00 0.765D-01 Coeff-Com: 0.564D+00 0.586D+00 Coeff: 0.867D-03-0.665D-02-0.513D-02-0.644D-01-0.152D+00 0.765D-01 Coeff: 0.564D+00 0.586D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.08D-06 DE= 0.00D+00 OVMax= 9.14D-07 Cycle 9 Pass 1 IDiag 1: E= -309.297937035814 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297937035814 IErMin= 9 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 2.41D-14 BMatP= 4.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-03 0.692D-02-0.115D-02 0.210D-01-0.115D+00-0.119D-01 Coeff-Com: -0.369D+00 0.287D+00 0.118D+01 Coeff: -0.600D-03 0.692D-02-0.115D-02 0.210D-01-0.115D+00-0.119D-01 Coeff: -0.369D+00 0.287D+00 0.118D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=5.45D-07 DE=-1.71D-13 OVMax= 4.59D-07 Cycle 10 Pass 1 IDiag 1: E= -309.297937035814 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.47D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297937035814 IErMin=10 ErrMin= 2.47D-09 ErrMax= 2.47D-09 EMaxC= 1.00D-01 BMatC= 6.10D-16 BMatP= 2.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-04 0.913D-03 0.151D-02 0.761D-02 0.233D-01-0.177D-01 Coeff-Com: -0.577D-01-0.929D-01-0.174D-02 0.114D+01 Coeff: -0.958D-04 0.913D-03 0.151D-02 0.761D-02 0.233D-01-0.177D-01 Coeff: -0.577D-01-0.929D-01-0.174D-02 0.114D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=1.92D-07 DE=-5.68D-14 OVMax= 1.61D-07 SCF Done: E(UB+HF-LYP) = -309.297937036 A.U. after 10 cycles Convg = 0.5887D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400713847618D+02 PE=-9.121829534076D+02 EE= 2.857103528910D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:01:22 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:23 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:25 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.77567187D-01-2.46889385D-14-2.29426995D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008176 0.000000000 -0.000000958 2 6 -0.000002398 0.000000000 -0.000001792 3 8 -0.000005777 0.000000000 0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008176 RMS 0.000003616 Leave Link 716 at Mon Jun 2 08:01:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000461 RMS 0.000000305 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.05D+00 RLast= 7.68D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04983 R2 0.01698 0.68346 A1 0.01967 0.01299 0.07892 Eigenvalues --- 0.03977 0.08822 0.68422 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.05971. Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87418 0.00000 0.00000 0.00000 0.00000 3.87418 R2 2.31488 0.00000 0.00000 0.00000 0.00000 2.31488 A1 2.26394 0.00000 0.00000 0.00000 -0.00001 2.26393 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.415088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:26 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 0.032828 0.000000 -0.033978 2 6 0 -0.085493 0.000000 2.012735 3 8 0 0.810072 0.000000 2.848521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.050130 0.000000 3 O 2.985450 1.224980 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.5915569 3.7993939 3.6958334 Leave Link 202 at Mon Jun 2 08:01:26 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 18 alpha electrons 17 beta electrons nuclear repulsion energy 77.1033081325 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:27 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7530 Leave Link 401 at Mon Jun 2 08:01:27 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.297937035804 DIIS: error= 4.04D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297937035804 IErMin= 1 ErrMin= 4.04D-07 ErrMax= 4.04D-07 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.80D-06 OVMax= 1.56D-06 Cycle 2 Pass 1 IDiag 1: E= -309.297937035815 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297937035815 IErMin= 2 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01 0.985D+00 Coeff: 0.147D-01 0.985D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.86D-08 MaxDP=2.63D-06 DE=-1.13D-11 OVMax= 2.40D-06 Cycle 3 Pass 1 IDiag 1: E= -309.297937035811 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297937035815 IErMin= 2 ErrMin= 1.21D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.778D+00 0.280D+00 Coeff: -0.587D-01 0.778D+00 0.280D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.67D-06 DE= 3.64D-12 OVMax= 1.77D-06 Cycle 4 Pass 1 IDiag 1: E= -309.297937035815 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297937035815 IErMin= 4 ErrMin= 6.20D-08 ErrMax= 6.20D-08 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.537D+00 0.202D+00 0.310D+00 Coeff: -0.496D-01 0.537D+00 0.202D+00 0.310D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=4.36D-07 DE=-4.21D-12 OVMax= 4.14D-07 Cycle 5 Pass 1 IDiag 1: E= -309.297937035816 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297937035816 IErMin= 5 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 7.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-02 0.825D-01 0.266D-01 0.281D+00 0.619D+00 Coeff: -0.893D-02 0.825D-01 0.266D-01 0.281D+00 0.619D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=1.84D-07 DE=-2.27D-13 OVMax= 2.09D-07 SCF Done: E(UB+HF-LYP) = -309.297937036 A.U. after 5 cycles Convg = 0.8827D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400713835287D+02 PE=-9.121830136650D+02 EE= 2.857103849680D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Mon Jun 2 08:01:28 2008, MaxMem= 1468006400 cpu: 2.8 (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 Mon Jun 2 08:01:29 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:31 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.77568612D-01-2.52154122D-16-2.29437177D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008059 0.000000000 -0.000001064 2 6 -0.000001955 0.000000000 -0.000001656 3 8 -0.000006104 0.000000000 0.000002719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008059 RMS 0.000003610 Leave Link 716 at Mon Jun 2 08:01:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000028 RMS 0.000000019 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 12 Trust test= 1.21D+00 RLast= 5.94D-06 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.04927 R2 0.01587 0.68158 A1 0.01870 0.01108 0.07772 Eigenvalues --- 0.03986 0.08651 0.68219 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87418 0.00000 0.00000 0.00000 0.00000 3.87418 R2 2.31488 0.00000 0.00000 0.00000 0.00000 2.31488 A1 2.26393 0.00000 0.00000 0.00000 0.00000 2.26393 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.661578D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0501 -DE/DX = 0.0 ! ! R2 R(2,3) 1.225 -DE/DX = 0.0 ! ! A1 A(1,2,3) 129.7139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.056 Angstoms. Leave Link 103 at Mon Jun 2 08:01:32 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.032828 0.000000 -0.033978 2 6 0 -0.085493 0.000000 2.012735 3 8 0 0.810072 0.000000 2.848521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.050130 0.000000 3 O 2.985450 1.224980 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.5915569 3.7993939 3.6958334 Leave Link 202 at Mon Jun 2 08:01:32 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.88427 -9.98105 -3.95064 -2.46401 -2.45443 Alpha occ. eigenvalues -- -2.45377 -0.78390 -0.23118 -0.11174 -0.10924 Alpha occ. eigenvalues -- -0.07034 0.06699 0.06743 0.07451 0.07452 Alpha occ. eigenvalues -- 0.07828 0.16733 0.19765 Alpha virt. eigenvalues -- 0.23594 0.25466 0.26347 0.27097 0.37496 Alpha virt. eigenvalues -- 0.39422 0.41246 0.50506 0.60395 0.63542 Alpha virt. eigenvalues -- 0.80822 0.93144 0.94422 1.00087 1.02577 Alpha virt. eigenvalues -- 1.15203 1.15279 1.21883 1.24440 1.35490 Alpha virt. eigenvalues -- 1.97271 2.27139 Beta occ. eigenvalues -- -18.88212 -9.98023 -3.95088 -2.46452 -2.45459 Beta occ. eigenvalues -- -2.45383 -0.77995 -0.22729 -0.11127 -0.09704 Beta occ. eigenvalues -- -0.06785 0.06669 0.06788 0.07454 0.07459 Beta occ. eigenvalues -- 0.07849 0.17063 Beta virt. eigenvalues -- 0.23856 0.23876 0.25569 0.27329 0.28076 Beta virt. eigenvalues -- 0.37646 0.40280 0.41661 0.50593 0.60369 Beta virt. eigenvalues -- 0.64164 0.81068 0.93209 0.94559 1.00732 Beta virt. eigenvalues -- 1.02814 1.15357 1.15421 1.22086 1.24452 Beta virt. eigenvalues -- 1.35604 1.97550 2.27301 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.88427 -9.98105 -3.95064 -2.46401 -2.45443 1 1 Cu 1S 0.00011 0.00080 1.00197 -0.00475 0.00000 2 2S 0.00015 0.00131 0.00835 -0.00430 0.00000 3 3S -0.00005 0.00091 -0.00251 0.00001 0.00000 4 4PX -0.00001 0.00000 -0.00102 0.07317 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99780 6 4PZ -0.00001 0.00011 0.00191 0.99473 0.00000 7 5PX -0.00023 0.00002 0.00013 0.00152 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01738 9 5PZ 0.00004 0.00197 -0.00118 0.01238 0.00000 10 6PX -0.00006 0.00002 -0.00005 -0.00077 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00608 12 6PZ -0.00013 -0.00018 0.00046 -0.00428 0.00000 13 7D 0 0.00001 0.00002 0.00208 0.00121 0.00000 14 7D+1 0.00001 0.00002 0.00022 -0.00047 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00075 16 7D+2 -0.00001 0.00000 -0.00013 -0.00006 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00047 18 8D 0 -0.00011 0.00027 -0.00020 -0.00079 0.00000 19 8D+1 -0.00011 -0.00009 0.00012 0.00010 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00055 21 8D+2 0.00003 0.00001 0.00006 0.00006 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00014 23 2 C 1S 0.00008 0.99775 -0.00020 -0.00120 0.00000 24 2S -0.00003 0.01354 -0.00066 -0.00057 0.00000 25 3S 0.00225 -0.00562 0.00186 0.00713 0.00000 26 4PX 0.00004 0.00266 0.00015 0.00130 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00038 28 4PZ 0.00001 0.00180 -0.00013 -0.00385 0.00000 29 5PX 0.00110 -0.00088 0.00027 0.00235 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00138 31 5PZ 0.00102 0.00144 -0.00223 -0.00572 0.00000 32 3 O 1S 0.99882 -0.00013 0.00000 0.00004 0.00000 33 2S 0.00667 0.00036 0.00000 0.00120 0.00000 34 3S -0.00482 -0.00175 0.00022 -0.00294 0.00000 35 4PX -0.00111 0.00027 0.00007 0.00006 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00004 37 4PZ -0.00105 0.00035 -0.00021 -0.00067 0.00000 38 5PX 0.00120 0.00152 -0.00037 -0.00097 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00011 40 5PZ 0.00108 0.00090 0.00115 0.00524 0.00000 6 7 8 9 10 O O O O O EIGENVALUES -- -2.45377 -0.78390 -0.23118 -0.11174 -0.10924 1 1 Cu 1S 0.00106 -0.00505 -0.01061 -0.01501 0.00000 2 2S -0.00024 0.00343 0.05435 0.07602 0.00000 3 3S -0.00010 -0.00815 -0.03076 0.00894 0.00000 4 4PX 0.99509 -0.00088 0.00074 -0.00319 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00765 6 4PZ -0.07323 -0.00442 -0.02655 -0.03413 0.00000 7 5PX 0.01743 0.00505 0.01661 0.00465 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00288 9 5PZ -0.00120 0.00240 0.02057 0.03020 0.00000 10 6PX -0.00616 0.00291 -0.00981 0.00941 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.01887 12 6PZ 0.00022 -0.00175 -0.02648 -0.00512 0.00000 13 7D 0 0.00016 0.00265 0.05505 0.11066 0.00000 14 7D+1 0.00076 0.00163 -0.00223 0.01931 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.04888 16 7D+2 -0.00045 -0.00006 -0.00023 0.00187 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00020 18 8D 0 0.00014 0.00929 0.02565 0.02738 0.00000 19 8D+1 0.00048 -0.00135 0.00319 0.01138 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01548 21 8D+2 -0.00012 0.00051 -0.00111 0.00148 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00162 23 2 C 1S 0.00014 -0.10909 -0.15858 -0.02043 0.00000 24 2S 0.00014 0.22614 0.37483 0.03376 0.00000 25 3S 0.00113 0.08523 0.25444 0.09699 0.00000 26 4PX 0.00055 0.16328 0.08483 0.14348 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.36418 28 4PZ 0.00086 0.14780 0.01869 -0.37550 0.00000 29 5PX -0.00105 -0.02364 -0.05264 0.05615 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.08525 31 5PZ -0.00018 -0.02312 -0.05219 -0.05609 0.00000 32 3 O 1S 0.00001 -0.21341 0.12268 -0.01172 0.00000 33 2S 0.00033 0.46733 -0.27086 0.02410 0.00000 34 3S -0.00096 0.33776 -0.37256 0.04138 0.00000 35 4PX 0.00007 -0.15021 -0.30587 0.49818 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.62352 37 4PZ -0.00004 -0.14158 -0.32510 -0.30129 0.00000 38 5PX 0.00051 0.01026 -0.09751 0.20351 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.27154 40 5PZ 0.00097 0.01209 -0.10624 -0.13947 0.00000 11 12 13 14 15 O O O O O EIGENVALUES -- -0.07034 0.06699 0.06743 0.07451 0.07452 1 1 Cu 1S -0.00566 0.00251 0.00000 0.00097 0.00000 2 2S 0.12458 0.02158 0.00000 -0.00270 0.00000 3 3S 0.06666 0.00281 0.00000 -0.00141 0.00000 4 4PX 0.01051 -0.00164 0.00000 0.00121 0.00000 5 4PY 0.00000 0.00000 -0.00427 0.00000 0.00175 6 4PZ -0.03894 -0.00285 0.00000 0.00150 0.00000 7 5PX -0.02863 -0.00857 0.00000 0.00046 0.00000 8 5PY 0.00000 0.00000 0.00461 0.00000 -0.00201 9 5PZ 0.07293 0.00493 0.00000 -0.00283 0.00000 10 6PX -0.00277 -0.01683 0.00000 0.00296 0.00000 11 6PY 0.00000 0.00000 -0.01917 0.00000 0.00316 12 6PZ 0.02362 -0.00352 0.00000 0.00008 0.00000 13 7D 0 0.16039 0.18388 0.00000 -0.01407 0.00000 14 7D+1 -0.07703 0.83608 0.00000 -0.09393 0.00000 15 7D-1 0.00000 0.00000 0.84823 0.00000 -0.10314 16 7D+2 0.00131 0.09879 0.00000 0.87037 0.00000 17 7D-2 0.00000 0.00000 0.10935 0.00000 0.86908 18 8D 0 0.06285 0.06302 0.00000 -0.00545 0.00000 19 8D+1 -0.02954 0.27230 0.00000 -0.02932 0.00000 20 8D-1 0.00000 0.00000 0.27975 0.00000 -0.03320 21 8D+2 -0.00060 0.03250 0.00000 0.28522 0.00000 22 8D-2 0.00000 0.00000 0.03599 0.00000 0.28485 23 2 C 1S -0.10423 -0.00175 0.00000 0.00059 0.00000 24 2S 0.20783 -0.00297 0.00000 0.00036 0.00000 25 3S 0.36251 0.03990 0.00000 -0.01437 0.00000 26 4PX -0.37692 0.02503 0.00000 -0.01006 0.00000 27 4PY 0.00000 0.00000 0.06659 0.00000 -0.01870 28 4PZ -0.25363 -0.03094 0.00000 0.00888 0.00000 29 5PX -0.03159 0.06834 0.00000 -0.02011 0.00000 30 5PY 0.00000 0.00000 0.07262 0.00000 -0.01978 31 5PZ 0.04259 0.01202 0.00000 -0.00089 0.00000 32 3 O 1S -0.00684 0.00400 0.00000 -0.00081 0.00000 33 2S 0.00473 -0.00647 0.00000 -0.00089 0.00000 34 3S 0.03404 -0.04768 0.00000 0.01725 0.00000 35 4PX 0.10554 -0.05154 0.00000 0.00487 0.00000 36 4PY 0.00000 0.00000 -0.11805 0.00000 0.01915 37 4PZ 0.42297 0.10358 0.00000 -0.01535 0.00000 38 5PX 0.01006 -0.03032 0.00000 0.00554 0.00000 39 5PY 0.00000 0.00000 -0.08188 0.00000 0.02011 40 5PZ 0.16399 0.05683 0.00000 -0.01481 0.00000 16 17 18 19 20 O O O V V EIGENVALUES -- 0.07828 0.16733 0.19765 0.23594 0.25466 1 1 Cu 1S 0.00243 0.00243 0.00000 0.00404 -0.00682 2 2S -0.11600 0.38348 0.00000 0.01446 0.16392 3 3S -0.18146 0.54407 0.00000 -0.17609 -0.14238 4 4PX -0.00490 -0.01002 0.00000 -0.02274 -0.01201 5 4PY 0.00000 0.00000 -0.03398 0.00000 0.00000 6 4PZ 0.01156 0.02156 0.00000 -0.02218 -0.01875 7 5PX 0.01716 0.00756 0.00000 -0.07588 0.12622 8 5PY 0.00000 0.00000 -0.02661 0.00000 0.00000 9 5PZ -0.07796 0.05429 0.00000 -0.03956 -0.32519 10 6PX 0.00860 0.05978 0.00000 0.99305 -0.42080 11 6PY 0.00000 0.00000 0.92043 0.00000 0.00000 12 6PZ -0.03889 -0.41666 0.00000 0.25809 0.98239 13 7D 0 0.79295 0.04350 0.00000 -0.06229 -0.02948 14 7D+1 -0.19174 -0.08239 0.00000 -0.00889 -0.07652 15 7D-1 0.00000 0.00000 -0.07413 0.00000 0.00000 16 7D+2 -0.00384 0.00648 0.00000 0.00593 0.01018 17 7D-2 0.00000 0.00000 0.00986 0.00000 0.00000 18 8D 0 0.25613 0.03073 0.00000 -0.02584 -0.03251 19 8D+1 -0.06052 -0.02373 0.00000 0.00117 -0.01814 20 8D-1 0.00000 0.00000 -0.01645 0.00000 0.00000 21 8D+2 -0.00249 0.00156 0.00000 0.00030 0.00145 22 8D-2 0.00000 0.00000 0.00135 0.00000 0.00000 23 2 C 1S 0.02982 0.04626 0.00000 -0.00998 0.03315 24 2S -0.07100 -0.08304 0.00000 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-0.00121 39 5PY 0.00000 0.00000 0.00051 0.00000 0.00000 40 5PZ -0.00017 0.00133 0.00000 -0.00493 -0.00048 11 12 13 14 15 11 6PY 0.84866 12 6PZ 0.00000 0.35345 13 7D 0 0.00000 0.00000 1.41304 14 7D+1 0.00000 0.00000 0.00000 1.51609 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47741 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 0.13743 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14680 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14461 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 -0.00142 0.00000 0.00000 0.00000 24 2S 0.00000 0.01437 -0.00003 0.00000 0.00000 25 3S 0.00000 0.10328 0.00121 -0.00018 0.00000 26 4PX 0.00000 -0.00076 0.00031 0.00018 0.00000 27 4PY 0.01859 0.00000 0.00000 0.00000 0.00092 28 4PZ 0.00000 0.00194 0.00474 -0.00005 0.00000 29 5PX 0.00000 -0.00132 0.00025 0.00194 0.00000 30 5PY 0.03625 0.00000 0.00000 0.00000 0.00256 31 5PZ 0.00000 -0.00117 0.00098 0.00007 0.00000 32 3 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00123 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00096 0.00002 -0.00004 0.00000 35 4PX 0.00000 -0.00190 0.00000 0.00000 0.00000 36 4PY -0.00456 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00072 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00531 0.00016 0.00000 0.00000 39 5PY -0.01953 0.00000 0.00000 0.00000 -0.00013 40 5PZ 0.00000 0.00278 -0.00058 -0.00014 0.00000 16 17 18 19 20 16 7D+2 1.53519 17 7D-2 0.00000 1.53518 18 8D 0 0.00000 0.00000 0.15189 19 8D+1 0.00000 0.00000 0.00000 0.16042 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15966 21 8D+2 0.14968 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14969 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00022 0.00001 0.00000 24 2S 0.00000 0.00000 0.00237 -0.00003 0.00000 25 3S 0.00000 0.00000 0.00523 -0.00060 0.00000 26 4PX 0.00000 0.00000 0.00130 0.00208 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00605 28 4PZ 0.00000 0.00000 0.01505 -0.00027 0.00000 29 5PX 0.00002 0.00000 0.00082 0.00762 0.00000 30 5PY 0.00000 0.00002 0.00000 0.00000 0.00983 31 5PZ 0.00000 0.00000 0.00148 0.00015 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 0.00032 -0.00075 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00010 37 4PZ 0.00000 0.00000 -0.00067 -0.00011 0.00000 38 5PX 0.00000 0.00000 0.00161 -0.00003 0.00000 39 5PY 0.00000 0.00001 0.00000 0.00000 -0.00146 40 5PZ 0.00001 0.00000 -0.00461 -0.00073 0.00000 21 22 23 24 25 21 8D+2 0.16456 22 8D-2 0.00000 0.16459 23 2 C 1S 0.00000 0.00000 2.09359 24 2S 0.00000 0.00000 -0.04957 0.49572 25 3S 0.00000 0.00000 -0.03946 0.35108 0.59390 26 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00009 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00008 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 -0.00014 0.00152 33 2S 0.00000 0.00000 -0.00014 0.00086 -0.01937 34 3S 0.00002 0.00000 0.00237 -0.04291 -0.06521 35 4PX 0.00000 0.00000 -0.00177 0.03123 -0.01496 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00188 0.03049 0.00108 38 5PX 0.00001 0.00000 -0.00084 0.01008 -0.02810 39 5PY 0.00000 0.00007 0.00000 0.00000 0.00000 40 5PZ 0.00006 0.00000 -0.00160 0.01518 0.00525 26 27 28 29 30 26 4PX 0.52575 27 4PY 0.00000 0.32462 28 4PZ 0.00000 0.00000 0.47596 29 5PX 0.04898 0.00000 0.00000 0.05769 30 5PY 0.00000 0.05176 0.00000 0.00000 0.03633 31 5PZ 0.00000 0.00000 0.00386 0.00000 0.00000 32 3 O 1S -0.00238 0.00000 -0.00191 -0.00022 0.00000 33 2S 0.03090 0.00000 0.02377 0.00478 0.00000 34 3S 0.01549 0.00000 0.01037 0.01261 0.00000 35 4PX 0.01494 0.00000 0.09747 0.00182 0.00000 36 4PY 0.00000 0.05494 0.00000 0.00000 0.01188 37 4PZ 0.09610 0.00000 0.00474 -0.00271 0.00000 38 5PX -0.00197 0.00000 0.03710 -0.00174 0.00000 39 5PY 0.00000 0.05554 0.00000 0.00000 0.01136 40 5PZ 0.03391 0.00000 -0.00007 -0.00456 0.00000 31 32 33 34 35 31 5PZ 0.02205 32 3 O 1S 0.00001 2.11696 33 2S 0.00104 -0.06918 0.58483 34 3S 0.00783 -0.04536 0.41253 0.51905 35 4PX 0.00072 0.00000 0.00000 0.00000 0.86109 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01007 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00306 0.00000 0.00000 0.00000 0.16468 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01593 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83912 37 4PZ 0.00000 0.84738 38 5PX 0.00000 0.00000 0.13923 39 5PY 0.19939 0.00000 0.00000 0.19086 40 5PZ 0.00000 0.16601 0.00000 0.00000 0.14399 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00397 1.00200 1.00197 0.00003 2 2S 0.70772 0.35207 0.35565 -0.00357 3 3S 0.81751 0.43222 0.38529 0.04693 4 4PX 1.99542 0.99771 0.99771 0.00000 5 4PY 1.99558 0.99786 0.99772 0.00014 6 4PZ 1.99581 0.99791 0.99790 0.00000 7 5PX 0.01691 0.00837 0.00854 -0.00017 8 5PY -0.00986 -0.01282 0.00295 -0.01577 9 5PZ 0.05781 0.02720 0.03061 -0.00341 10 6PX 0.01951 0.00890 0.01060 -0.00170 11 6PY 0.86266 0.86035 0.00231 0.85804 12 6PZ 0.44054 0.22048 0.22006 0.00043 13 7D 0 1.55754 0.77795 0.77958 -0.00163 14 7D+1 1.66466 0.83203 0.83264 -0.00061 15 7D-1 1.62536 0.81196 0.81340 -0.00144 16 7D+2 1.68490 0.84227 0.84263 -0.00035 17 7D-2 1.68490 0.84227 0.84263 -0.00036 18 8D 0 0.31227 0.15605 0.15622 -0.00017 19 8D+1 0.31453 0.15737 0.15716 0.00021 20 8D-1 0.31860 0.15948 0.15912 0.00036 21 8D+2 0.31444 0.15741 0.15703 0.00038 22 8D-2 0.31446 0.15743 0.15704 0.00039 23 2 C 1S 1.99843 0.99921 0.99922 0.00000 24 2S 0.87456 0.43763 0.43693 0.00069 25 3S 0.79310 0.39716 0.39594 0.00122 26 4PX 0.77387 0.38222 0.39165 -0.00943 27 4PY 0.51188 0.28315 0.22873 0.05441 28 4PZ 0.73058 0.36260 0.36798 -0.00537 29 5PX 0.13766 0.06611 0.07155 -0.00543 30 5PY 0.15897 0.10070 0.05827 0.04243 31 5PZ 0.03881 0.01383 0.02498 -0.01116 32 3 O 1S 1.99921 0.99960 0.99961 -0.00001 33 2S 0.97035 0.48630 0.48405 0.00225 34 3S 0.82915 0.41438 0.41477 -0.00039 35 4PX 1.15397 0.57552 0.57844 -0.00292 36 4PY 1.10082 0.58338 0.51744 0.06594 37 4PZ 1.13971 0.56856 0.57115 -0.00259 38 5PX 0.32271 0.16069 0.16202 -0.00133 39 5PY 0.43662 0.21624 0.22038 -0.00414 40 5PZ 0.33432 0.16621 0.16811 -0.00190 Condensed to atoms (all electrons): 1 2 3 1 Cu 20.571915 0.197050 -0.073710 2 C 0.197050 5.358875 0.461941 3 O -0.073710 0.461941 7.898648 Mulliken atomic charges: 1 1 Cu -1.695255 2 C -0.017866 3 O -0.286879 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -1.695255 2 C -0.017866 3 O -0.286879 Sum of Mulliken charges= -2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.881269 0.020691 -0.024228 2 C 0.020691 0.081406 -0.034748 3 O -0.024228 -0.034748 0.113896 Mulliken atomic spin densities: 1 1 Cu 0.877732 2 C 0.067349 3 O 0.054920 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 479.7630 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7222 Y= 0.0000 Z= -0.5832 Tot= 1.8183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2820 YY= -70.1199 ZZ= -71.7278 XY= 0.0000 XZ= -0.6024 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4279 YY= -6.4100 ZZ= -8.0179 XY= 0.0000 XZ= -0.6024 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9268 YYY= 0.0000 ZZZ= -93.2783 XYY= -7.0688 XXY= 0.0000 XXZ= -22.9609 XZZ= -16.8198 YZZ= 0.0000 YYZ= -15.8458 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.3068 YYYY= -618.9896 ZZZZ= -929.4952 XXXY= 0.0000 XXXZ= -20.6776 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -51.7996 ZZZY= 0.0000 XXYY= -141.9071 XXZZ= -190.0170 YYZZ= -235.8035 XXYZ= 0.0000 YYXZ= -5.0030 ZZXY= 0.0000 N-N= 7.710330813248D+01 E-N=-9.121830124121D+02 KE= 2.400713835287D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.88427 29.12427 2 O -9.98105 15.97270 3 O -3.95064 2.68843 4 O -2.46401 5.08915 5 O -2.45443 5.09286 6 O -2.45377 5.09268 7 O -0.78390 2.77565 8 O -0.23118 2.42849 9 O -0.11174 1.97291 10 O -0.10924 1.95768 11 O -0.07034 1.96940 12 O 0.06699 9.09192 13 O 0.06743 8.96896 14 O 0.07451 9.32015 15 O 0.07452 9.31354 16 O 0.07828 8.20919 17 O 0.16733 0.70861 18 O 0.19765 0.41752 19 V 0.23594 0.23322 20 V 0.25466 0.72193 21 V 0.26347 1.69034 22 V 0.27097 1.41616 23 V 0.37496 0.45173 24 V 0.39422 0.62052 25 V 0.41246 0.60937 26 V 0.50506 1.41895 27 V 0.60395 1.69839 28 V 0.63542 1.41354 29 V 0.80822 2.32313 30 V 0.93144 2.18078 31 V 0.94422 3.54691 32 V 1.00087 2.83733 33 V 1.02577 2.86783 34 V 1.15203 4.33540 35 V 1.15279 4.31518 36 V 1.21883 4.24576 37 V 1.24440 4.24327 38 V 1.35490 4.42604 39 V 1.97271 3.93022 40 V 2.27139 1.71358 Orbital energies and kinetic energies (beta): 1 2 1 O -18.88212 29.12602 2 O -9.98023 15.97342 3 O -3.95088 2.68846 4 O -2.46452 5.08926 5 O -2.45459 5.09291 6 O -2.45383 5.09267 7 O -0.77995 2.76671 8 O -0.22729 2.42897 9 O -0.11127 1.96958 10 O -0.09704 1.92281 11 O -0.06785 1.98627 12 O 0.06669 9.08998 13 O 0.06788 9.03516 14 O 0.07454 9.32041 15 O 0.07459 9.31914 16 O 0.07849 8.23743 17 O 0.17063 0.73809 18 V 0.23856 0.24692 19 V 0.23876 0.34231 20 V 0.25569 0.74926 21 V 0.27329 1.32200 22 V 0.28076 1.69589 23 V 0.37646 0.45086 24 V 0.40280 0.62412 25 V 0.41661 0.61058 26 V 0.50593 1.41467 27 V 0.60369 1.69069 28 V 0.64164 1.41906 29 V 0.81068 2.33174 30 V 0.93209 2.15920 31 V 0.94559 3.56678 32 V 1.00732 2.87612 33 V 1.02814 2.86733 34 V 1.15357 4.32986 35 V 1.15421 4.31139 36 V 1.22086 4.23605 37 V 1.24452 4.24289 38 V 1.35604 4.42255 39 V 1.97550 3.93746 40 V 2.27301 1.70863 Total kinetic energy from orbitals= 2.400713835287D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00292 -0.00104 -0.00097 2 C(13) 0.00661 7.42584 2.64972 2.47699 3 O(17) 0.02097 -12.71436 -4.53680 -4.24105 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.021142 0.012564 -0.033706 2 Atom -0.060530 0.108577 -0.048047 3 Atom -0.203256 0.401014 -0.197758 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.007041 0.000000 2 Atom 0.000000 0.021225 0.000000 3 Atom 0.000000 0.036714 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0346 -4.898 -1.748 -1.634 0.1253 0.0000 0.9921 1 Cu(63) Bbb 0.0126 1.779 0.635 0.593 0.0000 1.0000 0.0000 Bcc 0.0220 3.119 1.113 1.040 0.9921 0.0000 -0.1253 Baa -0.0764 -10.254 -3.659 -3.420 0.8007 0.0000 -0.5991 2 C(13) Bbb -0.0322 -4.316 -1.540 -1.440 0.5991 0.0000 0.8007 Bcc 0.1086 14.570 5.199 4.860 0.0000 1.0000 0.0000 Baa -0.2373 17.173 6.128 5.728 0.7330 0.0000 -0.6802 3 O(17) Bbb -0.1637 11.844 4.226 3.951 0.6802 0.0000 0.7330 Bcc 0.4010 -29.017 -10.354 -9.679 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:01:33 2008, MaxMem= 1468006400 cpu: 1.9 (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: Cu1CONBOTm2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99895 2 Cu 1 S Val( 4S) 1.38574 3 Cu 1 S Ryd( 5S) 0.00367 4 Cu 1 px Cor( 3p) 1.99987 5 Cu 1 px Val( 4p) 0.01874 6 Cu 1 px Ryd( 5p) 0.00070 7 Cu 1 py Cor( 3p) 1.99987 8 Cu 1 py Val( 4p) 0.81735 9 Cu 1 py Ryd( 5p) 0.00209 10 Cu 1 pz Cor( 3p) 1.99865 11 Cu 1 pz Val( 4p) 0.44625 12 Cu 1 pz Ryd( 5p) 0.00716 13 Cu 1 dxy Val( 3d) 1.99946 14 Cu 1 dxy Ryd( 4d) 0.00001 15 Cu 1 dxz Val( 3d) 1.98453 16 Cu 1 dxz Ryd( 4d) 0.00011 17 Cu 1 dyz Val( 3d) 1.95058 18 Cu 1 dyz Ryd( 4d) 0.00004 19 Cu 1 dx2y2 Val( 3d) 1.99950 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 21 Cu 1 dz2 Val( 3d) 1.89151 22 Cu 1 dz2 Ryd( 4d) 0.00055 23 C 2 S Cor( 1S) 1.99982 24 C 2 S Val( 2S) 1.56190 25 C 2 S Ryd( 3S) 0.01612 26 C 2 px Val( 2p) 0.84501 27 C 2 px Ryd( 3p) 0.01306 28 C 2 py Val( 2p) 0.65446 29 C 2 py Ryd( 3p) 0.00241 30 C 2 pz Val( 2p) 0.78431 31 C 2 pz Ryd( 3p) 0.01254 32 O 3 S Cor( 1S) 1.99987 33 O 3 S Val( 2S) 1.74696 34 O 3 S Ryd( 3S) 0.00191 35 O 3 px Val( 2p) 1.64525 36 O 3 px Ryd( 3p) 0.00186 37 O 3 py Val( 2p) 1.57285 38 O 3 py Ryd( 3p) 0.00086 39 O 3 pz Val( 2p) 1.63324 40 O 3 pz Ryd( 3p) 0.00222 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.50536 17.99734 12.49367 0.01436 30.50536 C 2 0.11038 1.99982 3.84567 0.04412 5.88962 O 3 -0.60503 1.99987 6.59830 0.00686 8.60503 ======================================================================= * Total * -2.00000 21.99702 22.93764 0.06534 45.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99702 ( 99.9752% of 12) Valence 22.93764 ( 99.7289% of 23) Natural Minimal Basis 44.93466 ( 99.8548% of 45) Natural Rydberg Basis 0.06534 ( 0.1452% of 45) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.39)3d( 9.83)4p( 1.28)5p( 0.01) C 2 [core]2S( 1.56)2p( 2.28)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.75)2p( 4.85) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.0421 0.2507 2. C 1.0421 0.0000 1.8471 3. O 0.2507 1.8471 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.2927 2. C 2.8891 3. O 2.0977 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7010 -0.0336 2. C 0.7010 0.0000 1.1958 3. O -0.0336 1.1958 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6674 2. C 1.8968 3. O 1.1622 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6981 0.2742 2. C 0.6981 0.0000 0.4322 3. O 0.2742 0.4322 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.9723 2. C 1.1304 3. O 0.7064 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99945 -3.92568 2 Cu 1 S Val( 4S) 0.70864 0.16334 3 Cu 1 S Ryd( 5S) 0.00196 1.23518 4 Cu 1 px Cor( 3p) 0.99993 -2.45351 5 Cu 1 px Val( 4p) 0.00851 0.24478 6 Cu 1 px Ryd( 5p) 0.00034 0.39369 7 Cu 1 py Cor( 3p) 0.99995 -2.45415 8 Cu 1 py Val( 4p) 0.81661 0.21410 9 Cu 1 py Ryd( 5p) 0.00198 0.38522 10 Cu 1 pz Cor( 3p) 0.99932 -2.46005 11 Cu 1 pz Val( 4p) 0.22443 0.25504 12 Cu 1 pz Ryd( 5p) 0.00364 0.57217 13 Cu 1 dxy Val( 3d) 0.99974 0.07447 14 Cu 1 dxy Ryd( 4d) 0.00001 1.15268 15 Cu 1 dxz Val( 3d) 0.99209 0.06890 16 Cu 1 dxz Ryd( 4d) 0.00005 1.26246 17 Cu 1 dyz Val( 3d) 0.97482 0.07239 18 Cu 1 dyz Ryd( 4d) 0.00004 1.20968 19 Cu 1 dx2y2 Val( 3d) 0.99976 0.07448 20 Cu 1 dx2y2 Ryd( 4d) 0.00000 1.15495 21 Cu 1 dz2 Val( 3d) 0.94519 0.07528 22 Cu 1 dz2 Ryd( 4d) 0.00029 1.51035 23 C 2 S Cor( 1S) 0.99991 -9.87808 24 C 2 S Val( 2S) 0.78192 -0.12552 25 C 2 S Ryd( 3S) 0.00805 1.12650 26 C 2 px Val( 2p) 0.41557 0.24807 27 C 2 px Ryd( 3p) 0.00632 0.65009 28 C 2 py Val( 2p) 0.38725 0.17800 29 C 2 py Ryd( 3p) 0.00154 0.62557 30 C 2 pz Val( 2p) 0.38659 0.22188 31 C 2 pz Ryd( 3p) 0.00584 0.90150 32 O 3 S Cor( 1S) 0.99993 -18.65600 33 O 3 S Val( 2S) 0.87415 -0.66583 34 O 3 S Ryd( 3S) 0.00096 1.93376 35 O 3 px Val( 2p) 0.82049 -0.04467 36 O 3 px Ryd( 3p) 0.00088 0.98024 37 O 3 py Val( 2p) 0.81738 -0.01516 38 O 3 py Ryd( 3p) 0.00069 0.99799 39 O 3 pz Val( 2p) 0.81477 -0.04146 40 O 3 pz Ryd( 3p) 0.00102 0.99820 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.17676 8.99866 6.66978 0.00831 15.67676 C 2 0.00702 0.99991 1.97132 0.02175 2.99298 O 3 -0.33027 0.99993 3.32679 0.00354 4.33027 ======================================================================= * Total * -1.50000 10.99850 11.96789 0.03360 23.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99850 ( 99.9751% of 6) Valence 11.96789 ( 99.7324% of 12) Natural Minimal Basis 22.96640 ( 99.8539% of 23) Natural Rydberg Basis 0.03360 ( 0.1461% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.71)3d( 4.91)4p( 1.05)5p( 0.01) C 2 [core]2S( 0.78)2p( 1.19)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.45) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3336 0.0870 2. C 0.3336 0.0000 0.4347 3. O 0.0870 0.4347 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4206 2. C 0.7682 3. O 0.5217 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3942 -0.0266 2. C 0.3942 0.0000 0.5813 3. O -0.0266 0.5813 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3676 2. C 0.9755 3. O 0.5546 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5067 0.0342 2. C 0.5067 0.0000 0.1598 3. O 0.0342 0.1598 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5409 2. C 0.6665 3. O 0.1941 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 22.47553 0.52447 6 3 0 9 2 2 0.33 2(2) 0.90 22.49642 0.50358 6 4 0 8 1 1 0.09 3(3) 0.90 21.99399 1.00601 6 5 0 7 4 3 0.33 4(4) 0.90 22.49642 0.50358 6 4 0 8 1 1 0.09 5(1) 0.80 22.52556 0.47444 6 3 0 9 0 2 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99850 ( 99.975% of 6) Valence Lewis 11.52706 ( 96.059% of 12) ================== ============================ Total Lewis 22.52556 ( 97.937% of 23) ----------------------------------------------------- Valence non-Lewis 0.45935 ( 1.997% of 23) Rydberg non-Lewis 0.01509 ( 0.066% of 23) ================== ============================ Total non-Lewis 0.47444 ( 2.063% of 23) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99935) BD ( 1)Cu 1 - C 2 ( 74.86%) 0.8652*Cu 1 s( 0.00%)p 1.00( 87.92%)d 0.14( 12.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9368 -0.0399 0.0000 0.0000 0.0000 -0.0339 -0.0011 0.0000 0.0000 0.3458 0.0071 0.0000 0.0000 0.0000 0.0000 ( 25.14%) 0.5014* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0479 0.0000 0.0000 2. (0.99904) BD ( 2)Cu 1 - C 2 ( 74.62%) 0.8638*Cu 1 s( 61.70%)p 0.27( 16.68%)d 0.35( 21.62%) 0.0000 0.7855 -0.0035 0.0000 0.0846 0.0154 0.0000 0.0000 0.0000 0.0000 -0.3989 -0.0158 0.0000 0.0000 0.1311 0.0044 0.0000 0.0000 -0.0286 -0.0006 0.4450 0.0116 ( 25.38%) 0.5038* C 2 s( 0.28%)p99.99( 99.72%) 0.0000 0.0508 -0.0136 0.6143 0.0788 0.0000 0.0000 -0.7821 -0.0453 3. (0.99813) BD ( 1) C 2 - O 3 ( 28.85%) 0.5371* C 2 s( 23.19%)p 3.31( 76.81%) 0.0002 0.4595 0.1441 0.6709 -0.0745 0.0000 0.0000 0.5519 -0.0890 ( 71.15%) 0.8435* O 3 s( 40.62%)p 1.46( 59.38%) 0.0000 0.6366 0.0298 -0.5374 0.0238 0.0000 0.0000 -0.5515 0.0198 4. (0.99945) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99995) CR ( 3)Cu 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99932) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0003 0.0000 0.0000 0.0000 0.9911 -0.0009 0.0000 0.0000 0.1323 0.0006 0.0000 0.0000 0.0000 0.0000 11. (0.99999) LP ( 2)Cu 1 s( 0.17%)p 0.04( 0.01%)d99.99( 99.82%) 0.0000 0.0410 0.0025 0.0000 0.0033 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0032 0.0000 0.0000 -0.1029 -0.0008 0.0000 0.0000 -0.9874 0.0011 -0.1123 0.0004 12. (0.99992) LP ( 3)Cu 1 s( 17.07%)p 0.03( 0.55%)d 4.83( 82.38%) 0.0000 0.4127 0.0180 0.0000 0.0052 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.0706 0.0223 0.0000 0.0000 0.2643 -0.0007 0.0000 0.0000 0.0885 0.0009 -0.8638 0.0021 13. (0.99953) LP ( 4)Cu 1 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3464 0.0256 0.0000 0.0000 0.0000 -0.1285 0.0008 0.0000 0.0000 0.9289 -0.0012 0.0000 0.0000 0.0000 0.0000 14. (0.99715) LP ( 5)Cu 1 s( 4.00%)p 0.34( 1.37%)d23.65( 94.63%) -0.0004 0.1999 0.0075 0.0002 0.0286 -0.0008 0.0000 0.0000 0.0000 -0.0002 -0.1135 -0.0037 0.0000 0.0000 -0.9489 0.0014 0.0000 0.0000 0.1277 -0.0003 -0.1722 0.0015 15. (0.09427) LP*( 6)Cu 1 s( 17.50%)p 4.63( 81.06%)d 0.08( 1.44%) 0.0000 0.4054 -0.1033 0.0000 -0.1153 -0.0118 0.0000 0.0000 0.0000 0.0000 0.8763 0.1710 0.0000 0.0000 -0.0441 -0.0074 0.0000 0.0000 0.0026 -0.0004 0.1106 0.0126 16. (0.00163) LP*( 7)Cu 1 s( 7.66%)p11.49( 87.98%)d 0.57( 4.36%) 0.0000 -0.0120 0.2765 0.0000 0.8866 0.2607 0.0000 0.0000 0.0000 0.0000 0.1606 0.0101 0.0000 0.0000 0.0081 0.0079 0.0000 0.0000 0.0021 0.0275 -0.0066 -0.2065 17. (0.91624) LP ( 1) C 2 s( 78.01%)p 0.28( 21.99%) -0.0004 0.8829 -0.0238 -0.3940 -0.0194 0.0000 0.0000 -0.2534 -0.0053 18. (0.98589) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7704 -0.0174 0.4647 0.0057 0.0000 0.0000 0.4361 0.0078 19. (0.81740) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0049 0.0000 0.0000 20. (0.81441) LP ( 3) O 3 s( 0.05%)p99.99( 99.95%) 0.0000 0.0219 0.0003 -0.7032 -0.0028 0.0000 0.0000 0.7106 0.0062 21. (0.00070) RY*( 1)Cu 1 s( 65.17%)p 0.40( 26.24%)d 0.13( 8.58%) 0.0000 0.0004 0.8073 0.0000 -0.1783 -0.0948 0.0000 0.0000 0.0000 0.0000 -0.0299 0.4699 0.0000 0.0000 -0.0026 -0.2258 0.0000 0.0000 0.0002 -0.0225 0.0308 0.1827 22. (0.00009) RY*( 2)Cu 1 s( 0.02%)p99.99( 74.16%)d99.99( 25.82%) 23. (0.00001) RY*( 3)Cu 1 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 24. (0.00002) RY*( 4)Cu 1 s( 21.44%)p 3.07( 65.79%)d 0.60( 12.77%) 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( 4.70%)p 0.60( 2.83%)d19.68( 92.47%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 1.20%)d82.30( 98.80%) 28. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 29. (0.00000) RY*( 9)Cu 1 s( 0.58%)p74.41( 42.84%)d98.28( 56.59%) 30. (0.00747) RY*( 1) C 2 s( 20.09%)p 3.98( 79.91%) 0.0000 -0.0811 0.4409 -0.0898 -0.6851 0.0000 0.0000 -0.1204 -0.5541 31. (0.00291) RY*( 2) C 2 s( 5.48%)p17.24( 94.52%) 0.0000 -0.0099 0.2340 -0.0855 0.6983 0.0000 0.0000 0.0373 -0.6700 32. (0.00207) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0479 0.9989 0.0000 0.0000 33. (0.00003) RY*( 4) C 2 s( 72.94%)p 0.37( 27.06%) 34. (0.00101) RY*( 1) O 3 s( 0.11%)p99.99( 99.89%) 0.0000 0.0022 0.0330 -0.0029 0.6254 0.0000 0.0000 0.0063 -0.7795 35. (0.00067) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 1.0000 0.0000 0.0000 36. (0.00007) RY*( 3) O 3 s( 2.93%)p33.10( 97.07%) 37. (0.00003) RY*( 4) O 3 s( 96.92%)p 0.03( 3.08%) 38. (0.18102) BD*( 1)Cu 1 - C 2 ( 25.14%) 0.5014*Cu 1 s( 0.00%)p 1.00( 87.92%)d 0.14( 12.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9368 0.0399 0.0000 0.0000 0.0000 0.0339 0.0011 0.0000 0.0000 -0.3458 -0.0071 0.0000 0.0000 0.0000 0.0000 ( 74.86%) -0.8652* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9989 -0.0479 0.0000 0.0000 39. (0.17997) BD*( 2)Cu 1 - C 2 ( 25.38%) 0.5038*Cu 1 s( 61.70%)p 0.27( 16.68%)d 0.35( 21.62%) 0.0000 -0.7855 0.0035 0.0000 -0.0846 -0.0154 0.0000 0.0000 0.0000 0.0000 0.3989 0.0158 0.0000 0.0000 -0.1311 -0.0044 0.0000 0.0000 0.0286 0.0006 -0.4450 -0.0116 ( 74.62%) -0.8638* C 2 s( 0.28%)p99.99( 99.72%) 0.0000 -0.0508 0.0136 -0.6143 -0.0788 0.0000 0.0000 0.7821 0.0453 40. (0.00246) BD*( 1) C 2 - O 3 ( 71.15%) 0.8435* C 2 s( 23.19%)p 3.31( 76.81%) 0.0002 0.4595 0.1441 0.6709 -0.0745 0.0000 0.0000 0.5519 -0.0890 ( 28.85%) -0.5371* O 3 s( 40.62%)p 1.46( 59.38%) 0.0000 0.6366 0.0298 -0.5374 0.0238 0.0000 0.0000 -0.5515 0.0198 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 3.3 180.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2)Cu 1 - C 2 3.3 180.0 -- -- -- 140.0 0.0 36.6 3. BD ( 1) C 2 - O 3 47.0 0.0 52.2 0.0 5.2 136.0 180.0 3.0 18. LP ( 1) O 3 -- -- 46.7 0.0 -- -- -- -- 19. LP ( 2) O 3 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 3) O 3 -- -- 44.6 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 3.3 180.0 90.0 90.0 90.0 90.0 90.0 90.0 39. BD*( 2)Cu 1 - C 2 3.3 180.0 -- -- -- 140.0 0.0 36.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 35. RY*( 2) O 3 0.35 0.84 0.022 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 8.61 0.06 0.032 2. BD ( 2)Cu 1 - C 2 / 15. LP*( 6)Cu 1 2.80 0.20 0.032 2. BD ( 2)Cu 1 - C 2 / 34. RY*( 1) O 3 0.58 0.97 0.030 2. BD ( 2)Cu 1 - C 2 / 39. BD*( 2)Cu 1 - C 2 4.75 0.14 0.036 3. BD ( 1) C 2 - O 3 / 15. LP*( 6)Cu 1 1.08 1.06 0.045 3. BD ( 1) C 2 - O 3 / 30. RY*( 1) C 2 0.68 1.45 0.040 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 0.89 4.21 0.081 4. CR ( 1)Cu 1 / 39. BD*( 2)Cu 1 - C 2 0.36 4.15 0.054 4. CR ( 1)Cu 1 / 40. BD*( 1) C 2 - O 3 0.47 4.75 0.059 7. CR ( 4)Cu 1 / 39. BD*( 2)Cu 1 - C 2 0.92 2.69 0.069 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 2.45 10.16 0.209 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.34 10.85 0.077 9. CR ( 1) O 3 / 15. LP*( 6)Cu 1 0.28 18.94 0.096 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.37 19.33 0.271 14. LP ( 5)Cu 1 / 40. BD*( 1) C 2 - O 3 0.78 0.75 0.030 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 0.79 0.16 0.045 15. LP*( 6)Cu 1 / 24. RY*( 4)Cu 1 1.50 0.92 0.153 17. LP ( 1) C 2 / 15. LP*( 6)Cu 1 26.30 0.42 0.133 17. LP ( 1) C 2 / 16. LP*( 7)Cu 1 0.52 0.58 0.023 17. LP ( 1) C 2 / 24. RY*( 4)Cu 1 1.10 1.34 0.051 17. LP ( 1) C 2 / 39. BD*( 2)Cu 1 - C 2 0.33 0.36 0.015 18. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.78 0.71 0.047 18. LP ( 1) O 3 / 30. RY*( 1) C 2 5.71 1.09 0.100 19. LP ( 2) O 3 / 32. RY*( 3) C 2 1.99 0.65 0.050 19. LP ( 2) O 3 / 35. RY*( 2) O 3 0.38 1.01 0.027 19. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 55.84 0.23 0.144 20. LP ( 3) O 3 / 31. RY*( 2) C 2 2.23 0.71 0.056 20. LP ( 3) O 3 / 34. RY*( 1) O 3 0.48 1.06 0.031 20. LP ( 3) O 3 / 39. BD*( 2)Cu 1 - C 2 53.51 0.23 0.142 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.41 0.18 0.025 38. BD*( 1)Cu 1 - C 2 / 32. RY*( 3) C 2 0.41 0.41 0.038 38. BD*( 1)Cu 1 - C 2 / 35. RY*( 2) O 3 0.52 0.78 0.060 39. BD*( 2)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.00 0.06 0.032 39. BD*( 2)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.34 0.46 0.037 39. BD*( 2)Cu 1 - C 2 / 24. RY*( 4)Cu 1 0.52 0.97 0.067 39. BD*( 2)Cu 1 - C 2 / 34. RY*( 1) O 3 0.46 0.83 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99935 0.15586 38(g),35(v) 2. BD ( 2)Cu 1 - C 2 0.99904 0.08307 39(g),15(g),34(v) 3. BD ( 1) C 2 - O 3 0.99813 -0.77767 15(v),30(g) 4. CR ( 1)Cu 1 0.99945 -3.92571 15(g),40(v),39(g) 5. CR ( 2)Cu 1 0.99993 -2.45352 6. CR ( 3)Cu 1 0.99995 -2.45415 7. CR ( 4)Cu 1 0.99932 -2.46005 39(g) 8. CR ( 1) C 2 0.99991 -9.87851 15(v),36(v) 9. CR ( 1) O 3 0.99993 -18.65689 30(v),15(r) 10. LP ( 1)Cu 1 1.00000 0.07407 11. LP ( 2)Cu 1 0.99999 0.07413 12. LP ( 3)Cu 1 0.99992 0.07880 13. LP ( 4)Cu 1 0.99953 0.08650 14. LP ( 5)Cu 1 0.99715 0.07450 40(v) 15. LP*( 6)Cu 1 0.09427 0.28497 16. LP*( 7)Cu 1 0.00163 0.44275 17. LP ( 1) C 2 0.91624 -0.13569 15(v),24(v),16(v),39(g) 18. LP ( 1) O 3 0.98589 -0.42476 30(v),15(r) 19. LP ( 2) O 3 0.81740 -0.01546 38(v),32(v),35(g) 20. LP ( 3) O 3 0.81441 -0.00808 39(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00070 0.68752 22. RY*( 2)Cu 1 0.00009 0.64341 23. RY*( 3)Cu 1 0.00001 0.39689 24. RY*( 4)Cu 1 0.00002 1.20032 25. RY*( 5)Cu 1 0.00000 1.15268 26. RY*( 6)Cu 1 0.00000 1.24563 27. RY*( 7)Cu 1 0.00000 1.19946 28. RY*( 8)Cu 1 0.00000 1.15071 29. RY*( 9)Cu 1 0.00000 0.97716 30. RY*( 1) C 2 0.00747 0.66973 31. RY*( 2) C 2 0.00291 0.70454 32. RY*( 3) C 2 0.00207 0.62973 33. RY*( 4) C 2 0.00003 1.27070 34. RY*( 1) O 3 0.00101 1.05445 35. RY*( 2) O 3 0.00067 0.99829 36. RY*( 3) O 3 0.00007 0.97134 37. RY*( 4) O 3 0.00003 1.88198 38. BD*( 1)Cu 1 - C 2 0.18102 0.21691 35(v),23(g),32(g) 39. BD*( 2)Cu 1 - C 2 0.17997 0.22550 15(g),24(g),34(v),21(g) 40. BD*( 1) C 2 - O 3 0.00246 0.81972 ------------------------------- Total Lewis 22.52556 ( 97.9372%) Valence non-Lewis 0.45935 ( 1.9972%) Rydberg non-Lewis 0.01509 ( 0.0656%) ------------------------------- Total unit 1 23.00000 (100.0000%) Charge unit 1 -1.50000 Sorting of NBOs: 9 8 4 7 6 5 3 18 17 19 Sorting of NBOs: 20 10 11 14 12 2 13 1 38 39 Sorting of NBOs: 15 23 16 32 22 30 21 31 40 36 Sorting of NBOs: 29 35 34 28 25 27 24 26 33 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 18 17 19 Reordering of NBOs for storage: 20 10 11 14 12 2 13 1 38 39 Reordering of NBOs for storage: 15 16 40 23 32 22 30 21 31 36 Reordering of NBOs for storage: 29 35 34 28 25 27 24 26 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP LP BD LP BD BD* BD* Labels of output orbitals: LP* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99950 -3.92591 2 Cu 1 S Val( 4S) 0.67710 0.17002 3 Cu 1 S Ryd( 5S) 0.00171 1.24260 4 Cu 1 px Cor( 3p) 0.99993 -2.45358 5 Cu 1 px Val( 4p) 0.01024 0.24732 6 Cu 1 px Ryd( 5p) 0.00036 0.39466 7 Cu 1 py Cor( 3p) 0.99992 -2.45430 8 Cu 1 py Val( 4p) 0.00075 0.24944 9 Cu 1 py Ryd( 5p) 0.00011 0.39356 10 Cu 1 pz Cor( 3p) 0.99933 -2.46055 11 Cu 1 pz Val( 4p) 0.22181 0.25760 12 Cu 1 pz Ryd( 5p) 0.00352 0.57372 13 Cu 1 dxy Val( 3d) 0.99972 0.07451 14 Cu 1 dxy Ryd( 4d) 0.00000 1.15420 15 Cu 1 dxz Val( 3d) 0.99244 0.06863 16 Cu 1 dxz Ryd( 4d) 0.00006 1.26237 17 Cu 1 dyz Val( 3d) 0.97576 0.07216 18 Cu 1 dyz Ryd( 4d) 0.00000 1.21147 19 Cu 1 dx2y2 Val( 3d) 0.99973 0.07451 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.15642 21 Cu 1 dz2 Val( 3d) 0.94633 0.07481 22 Cu 1 dz2 Ryd( 4d) 0.00027 1.51130 23 C 2 S Cor( 1S) 0.99991 -9.87732 24 C 2 S Val( 2S) 0.77998 -0.12140 25 C 2 S Ryd( 3S) 0.00807 1.12999 26 C 2 px Val( 2p) 0.42944 0.24704 27 C 2 px Ryd( 3p) 0.00674 0.64933 28 C 2 py Val( 2p) 0.26721 0.19550 29 C 2 py Ryd( 3p) 0.00087 0.63247 30 C 2 pz Val( 2p) 0.39772 0.22152 31 C 2 pz Ryd( 3p) 0.00669 0.90127 32 O 3 S Cor( 1S) 0.99994 -18.65407 33 O 3 S Val( 2S) 0.87281 -0.65900 34 O 3 S Ryd( 3S) 0.00095 1.93579 35 O 3 px Val( 2p) 0.82476 -0.04358 36 O 3 px Ryd( 3p) 0.00098 0.98058 37 O 3 py Val( 2p) 0.75547 0.00399 38 O 3 py Ryd( 3p) 0.00018 1.00354 39 O 3 pz Val( 2p) 0.81847 -0.04022 40 O 3 pz Ryd( 3p) 0.00120 0.99855 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.32860 8.99868 5.82388 0.00604 14.82860 C 2 0.10336 0.99991 1.87436 0.02237 2.89664 O 3 -0.27476 0.99994 3.27151 0.00332 4.27476 ======================================================================= * Total * -0.50000 10.99852 10.96975 0.03173 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99852 ( 99.9753% of 6) Valence 10.96975 ( 99.7250% of 11) Natural Minimal Basis 21.96827 ( 99.8558% of 22) Natural Rydberg Basis 0.03173 ( 0.1442% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.68)3d( 4.91)4p( 0.23) C 2 [core]2S( 0.78)2p( 1.09)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.40) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2390 0.0596 2. C 0.2390 0.0000 0.4929 3. O 0.0596 0.4929 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2986 2. C 0.7320 3. O 0.5525 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3067 -0.0069 2. C 0.3067 0.0000 0.6145 3. O -0.0069 0.6145 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2998 2. C 0.9213 3. O 0.6076 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1915 0.2399 2. C 0.1915 0.0000 0.2724 3. O 0.2399 0.2724 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4314 2. C 0.4639 3. O 0.5124 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 21.62490 0.37510 6 3 0 8 1 0 0.24 2(2) 0.90 21.64527 0.35473 6 4 0 7 1 0 0.06 3(3) 0.90 21.33929 0.66071 6 4 0 7 3 0 0.24 4(4) 0.90 21.64527 0.35473 6 4 0 7 1 0 0.06 5(1) 0.80 21.69163 0.30837 6 3 0 8 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99852 ( 99.975% of 6) Valence Lewis 10.69312 ( 97.210% of 11) ================== ============================ Total Lewis 21.69163 ( 98.598% of 22) ----------------------------------------------------- Valence non-Lewis 0.29390 ( 1.336% of 22) Rydberg non-Lewis 0.01446 ( 0.066% of 22) ================== ============================ Total non-Lewis 0.30837 ( 1.402% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99878) BD ( 1)Cu 1 - C 2 ( 71.08%) 0.8431*Cu 1 s( 63.97%)p 0.27( 17.47%)d 0.29( 18.56%) 0.0000 0.7996 -0.0171 0.0000 0.0970 0.0170 0.0000 0.0000 0.0000 0.0000 -0.4059 -0.0164 0.0000 0.0000 0.1165 0.0049 0.0000 0.0000 -0.0289 0.0010 0.4136 0.0107 ( 28.92%) 0.5378* C 2 s( 0.43%)p99.99( 99.57%) 0.0000 0.0628 -0.0186 0.6046 0.0795 0.0000 0.0000 -0.7874 -0.0627 2. (0.99926) BD ( 1) C 2 - O 3 ( 24.98%) 0.4998* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0231 0.0000 0.0000 ( 75.02%) 0.8661* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0046 0.0000 0.0000 3. (0.99824) BD ( 2) C 2 - O 3 ( 28.96%) 0.5382* C 2 s( 23.39%)p 3.28( 76.61%) 0.0002 0.4618 0.1434 0.6718 -0.0745 0.0000 0.0000 0.5489 -0.0891 ( 71.04%) 0.8428* O 3 s( 40.85%)p 1.45( 59.15%) 0.0000 0.6385 0.0294 -0.5330 0.0236 0.0000 0.0000 -0.5536 0.0197 4. (0.99950) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 5. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99992) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99933) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 10. (0.99999) 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 -0.0018 -0.0009 0.0000 0.0000 0.0000 0.9945 -0.0014 0.0000 0.0000 0.1043 0.0006 0.0000 0.0000 0.0000 0.0000 11. (0.99999) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0055 0.0008 0.0000 0.0029 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0014 0.0000 0.0000 -0.1226 -0.0007 0.0000 0.0000 -0.9913 0.0015 -0.0479 0.0004 12. (0.99990) LP ( 3)Cu 1 s( 14.95%)p 0.03( 0.45%)d 5.66( 84.60%) 0.0000 0.3865 0.0115 0.0000 0.0075 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0632 0.0202 0.0000 0.0000 0.2604 -0.0007 0.0000 0.0000 0.0128 0.0021 -0.8821 0.0015 13. (0.99717) LP ( 4)Cu 1 s( 3.39%)p 0.36( 1.21%)d28.18( 95.40%) -0.0004 0.1839 0.0040 0.0002 0.0293 -0.0009 0.0000 0.0000 0.0000 -0.0002 -0.1060 -0.0040 0.0000 0.0000 -0.9495 0.0016 0.0000 0.0000 0.1279 0.0001 -0.1901 0.0011 14. (0.97561) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0013 0.0107 0.0000 0.0000 0.0000 -0.1042 0.0003 0.0000 0.0000 0.9945 0.0006 0.0000 0.0000 0.0000 0.0000 15. (0.09469) LP*( 6)Cu 1 s( 17.88%)p 4.52( 80.77%)d 0.08( 1.35%) 0.0000 0.4114 -0.0976 0.0000 -0.1230 -0.0120 0.0000 0.0000 0.0000 0.0000 0.8738 0.1698 0.0000 0.0000 -0.0440 -0.0070 0.0000 0.0000 0.0009 0.0008 0.1064 0.0146 16. (0.00168) LP*( 7)Cu 1 s( 8.27%)p10.57( 87.42%)d 0.52( 4.31%) 0.0000 -0.0152 0.2871 0.0000 0.8860 0.2455 0.0000 0.0000 0.0000 0.0000 0.1697 0.0115 0.0000 0.0000 0.0076 0.0007 0.0000 0.0000 0.0021 0.0259 -0.0064 -0.2058 17. (0.00074) LP*( 8)Cu 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0263 0.0000 0.0000 0.0000 0.0018 0.0526 0.0000 0.0000 0.0012 -0.0102 0.0000 0.0000 0.0000 0.0000 18. (0.91616) LP ( 1) C 2 s( 77.66%)p 0.29( 22.34%) -0.0004 0.8809 -0.0233 -0.4053 -0.0210 0.0000 0.0000 -0.2423 -0.0024 19. (0.98553) LP ( 1) O 3 s( 59.13%)p 0.69( 40.87%) -0.0003 0.7688 -0.0178 0.4656 0.0067 0.0000 0.0000 0.4379 0.0085 20. (0.82246) LP ( 2) O 3 s( 0.06%)p99.99( 99.94%) 0.0000 0.0243 0.0002 -0.7059 -0.0043 0.0000 0.0000 0.7078 0.0082 21. (0.00067) RY*( 1)Cu 1 s( 63.63%)p 0.43( 27.13%)d 0.15( 9.25%) 0.0000 0.0129 0.7976 0.0000 -0.1811 -0.1073 0.0000 0.0000 0.0000 0.0000 -0.0447 0.4743 0.0000 0.0000 -0.0026 -0.2353 0.0000 0.0000 -0.0001 -0.0259 0.0287 0.1887 22. (0.00010) RY*( 2)Cu 1 s( 0.13%)p99.99( 74.59%)d99.99( 25.27%) 23. (0.00002) RY*( 3)Cu 1 s( 22.45%)p 2.92( 65.54%)d 0.53( 12.00%) 24. (0.00000) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 26. (0.00000) RY*( 6)Cu 1 s( 4.54%)p 0.65( 2.97%)d20.38( 92.49%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 28. (0.00000) RY*( 8)Cu 1 s( 0.02%)p17.61( 0.31%)d99.99( 99.67%) 29. (0.00000) RY*( 9)Cu 1 s( 0.78%)p54.32( 42.13%)d73.60( 57.09%) 30. (0.00755) RY*( 1) C 2 s( 21.35%)p 3.68( 78.65%) 0.0000 -0.0815 0.4549 -0.0986 -0.6528 0.0000 0.0000 -0.1126 -0.5813 31. (0.00367) RY*( 2) C 2 s( 1.57%)p62.67( 98.43%) 0.0000 -0.0046 0.1252 -0.0844 0.7052 0.0000 0.0000 0.0580 -0.6903 32. (0.00091) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 0.9997 0.0000 0.0000 33. (0.00002) RY*( 4) C 2 s( 75.60%)p 0.32( 24.40%) 34. (0.00126) RY*( 1) O 3 s( 0.27%)p99.99( 99.73%) 0.0000 0.0024 0.0522 -0.0044 0.6211 0.0000 0.0000 0.0084 -0.7819 35. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 1.0000 0.0000 0.0000 36. (0.00007) RY*( 3) O 3 s( 4.58%)p20.84( 95.42%) 37. (0.00003) RY*( 4) O 3 s( 95.11%)p 0.05( 4.89%) 38. (0.17101) BD*( 1)Cu 1 - C 2 ( 28.92%) 0.5378*Cu 1 s( 63.97%)p 0.27( 17.47%)d 0.29( 18.56%) 0.0000 -0.7996 0.0171 0.0000 -0.0970 -0.0170 0.0000 0.0000 0.0000 0.0000 0.4059 0.0164 0.0000 0.0000 -0.1165 -0.0049 0.0000 0.0000 0.0289 -0.0010 -0.4136 -0.0107 ( 71.08%) -0.8431* C 2 s( 0.43%)p99.99( 99.57%) 0.0000 -0.0628 0.0186 -0.6046 -0.0795 0.0000 0.0000 0.7874 0.0627 39. (0.02340) BD*( 1) C 2 - O 3 ( 75.02%) 0.8661* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0231 0.0000 0.0000 ( 24.98%) -0.4998* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0046 0.0000 0.0000 40. (0.00238) BD*( 2) C 2 - O 3 ( 71.04%) 0.8428* C 2 s( 23.39%)p 3.28( 76.61%) 0.0002 0.4618 0.1434 0.6718 -0.0745 0.0000 0.0000 0.5489 -0.0891 ( 28.96%) -0.5382* O 3 s( 40.85%)p 1.45( 59.15%) 0.0000 0.6385 0.0294 -0.5330 0.0236 0.0000 0.0000 -0.5536 0.0197 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 3.3 180.0 -- -- -- 141.2 0.0 35.5 2. BD ( 1) C 2 - O 3 47.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 47.0 0.0 52.4 0.0 5.4 136.3 180.0 3.3 19. LP ( 1) O 3 -- -- 46.6 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 44.8 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 3.3 180.0 -- -- -- 141.2 0.0 35.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 2.88 0.20 0.032 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.74 0.97 0.034 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 4.80 0.15 0.037 3. BD ( 2) C 2 - O 3 / 15. LP*( 6)Cu 1 1.11 1.06 0.045 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.69 1.45 0.040 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 0.93 4.21 0.083 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.45 4.75 0.059 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.93 2.69 0.069 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 2.46 10.16 0.210 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.34 10.87 0.077 9. CR ( 1) O 3 / 15. LP*( 6)Cu 1 0.28 18.94 0.096 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.38 19.33 0.272 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 0.75 0.75 0.030 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 2.94 0.23 0.033 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 0.71 0.16 0.044 15. LP*( 6)Cu 1 / 23. RY*( 3)Cu 1 1.42 0.92 0.148 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 26.17 0.42 0.133 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 0.51 0.58 0.023 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 1.06 1.34 0.050 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.38 0.36 0.015 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.81 0.70 0.047 19. LP ( 1) O 3 / 30. RY*( 1) C 2 5.85 1.09 0.101 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.41 0.73 0.058 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.42 1.07 0.029 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 49.27 0.24 0.137 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.25 0.06 0.033 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.46 0.46 0.044 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.71 0.97 0.081 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.37 0.83 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99878 0.08352 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 0.99926 -0.09584 3. BD ( 2) C 2 - O 3 0.99824 -0.77696 15(v),30(g) 4. CR ( 1)Cu 1 0.99950 -3.92593 15(g),40(v),38(g) 5. CR ( 2)Cu 1 0.99993 -2.45358 6. CR ( 3)Cu 1 0.99992 -2.45431 7. CR ( 4)Cu 1 0.99933 -2.46055 38(g) 8. CR ( 1) C 2 0.99991 -9.87777 15(v),36(v) 9. CR ( 1) O 3 0.99993 -18.65495 30(v),15(r) 10. LP ( 1)Cu 1 0.99999 0.07418 11. LP ( 2)Cu 1 0.99999 0.07409 12. LP ( 3)Cu 1 0.99990 0.07791 13. LP ( 4)Cu 1 0.99717 0.07372 40(v) 14. LP ( 5)Cu 1 0.97561 0.07253 39(v) 15. LP*( 6)Cu 1 0.09469 0.28645 16. LP*( 7)Cu 1 0.00168 0.44986 17. LP*( 8)Cu 1 0.00074 0.25331 18. LP ( 1) C 2 0.91616 -0.13050 15(v),23(v),16(v),38(g) 19. LP ( 1) O 3 0.98553 -0.41841 30(v),15(r) 20. LP ( 2) O 3 0.82246 -0.00824 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00067 0.68562 22. RY*( 2)Cu 1 0.00010 0.64608 23. RY*( 3)Cu 1 0.00002 1.20458 24. RY*( 4)Cu 1 0.00000 0.39235 25. RY*( 5)Cu 1 0.00000 1.15163 26. RY*( 6)Cu 1 0.00000 1.23973 27. RY*( 7)Cu 1 0.00000 1.21135 28. RY*( 8)Cu 1 0.00000 1.15390 29. RY*( 9)Cu 1 0.00000 0.98288 30. RY*( 1) C 2 0.00755 0.67319 31. RY*( 2) C 2 0.00367 0.72594 32. RY*( 3) C 2 0.00091 0.62974 33. RY*( 4) C 2 0.00002 1.24894 34. RY*( 1) O 3 0.00126 1.05711 35. RY*( 2) O 3 0.00015 1.00390 36. RY*( 3) O 3 0.00007 0.99243 37. RY*( 4) O 3 0.00003 1.86117 38. BD*( 1)Cu 1 - C 2 0.17101 0.22993 15(g),23(g),21(g),34(v) 39. BD*( 1) C 2 - O 3 0.02340 0.29770 40. BD*( 2) C 2 - O 3 0.00238 0.82225 ------------------------------- Total Lewis 21.69163 ( 98.5983%) Valence non-Lewis 0.29390 ( 1.3359%) Rydberg non-Lewis 0.01446 ( 0.0657%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 14 13 11 10 12 1 38 17 15 Sorting of NBOs: 39 24 16 32 22 30 21 31 40 29 Sorting of NBOs: 36 35 34 25 28 23 27 26 33 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 14 13 11 10 12 1 38 17 15 Reordering of NBOs for storage: 39 16 40 24 32 22 30 21 31 29 Reordering of NBOs for storage: 36 35 34 25 28 23 27 26 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* LP* LP* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 08:01:41 2008, MaxMem= 1468006400 cpu: 8.8 (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=2.05013021 R2=1.22498019 A1=129.71387014 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2-,2)\ZNAMESKI\02-Jun -2008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Full,NBOread,SaveNBOs)\\Cu1CONBOTm2\\-2,2\Cu,0.0328283827,0.,-0.0 339779158\C,-0.0854933813,0.,2.0127350228\O,0.8100723793,0.,2.84852114 1\\Version=IA64L-G03RevE.01\HF=-309.297937\S2=0.752995\S2-1=0.\S2A=0.7 50003\RMSD=8.827e-09\RMSF=3.610e-06\Thermal=0.\Dipole=0.0773321,0.,3.6 896256\PG=CS [SG(C1Cu1O1)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 29.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 08:01:42 2008.