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/344897/Gau-6900.inp -scrdir=/scratch/batch/344897/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 6901. 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 10-May-2008 ****************************************** %chk=Cu1CONBOm2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Sat May 10 07:36:17 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm2 ---------- Symbolic Z-matrix: Charge = -2 Multiplicity = 2 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 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 Sat May 10 07:36:18 2008, MaxMem= 1468006400 cpu: 0.4 (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 Sat May 10 07:36:18 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 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sat May 10 07:36:18 2008, MaxMem= 1468006400 cpu: 0.4 (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 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:36:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:36:19 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:36:19 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= -174.942114184703 of initial guess= 0.7500 Leave Link 401 at Sat May 10 07:36:20 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= -308.317800845348 DIIS: error= 1.48D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.317800845348 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=2.52D+00 OVMax= 9.72D-01 Cycle 2 Pass 1 IDiag 1: E= -308.467622994293 Delta-E= -0.149822148945 Rises=F Damp=T DIIS: error= 5.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.467622994293 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=5.35D-01 DE=-1.50D-01 OVMax= 9.50D-01 Cycle 3 Pass 1 IDiag 1: E= -304.680480913719 Delta-E= 3.787142080573 Rises=F Damp=F DIIS: error= 2.95D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.467622994293 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=5.95D-01 DE= 3.79D+00 OVMax= 8.64D-01 Cycle 4 Pass 1 IDiag 1: E= -300.782999007782 Delta-E= 3.897481905937 Rises=F Damp=F DIIS: error= 6.55D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -308.467622994293 IErMin= 2 ErrMin= 5.95D-02 ErrMax= 6.55D-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=1.17D+00 DE= 3.90D+00 OVMax= 9.98D-01 Cycle 5 Pass 1 IDiag 1: E= -309.052947265584 Delta-E= -8.269948257802 Rises=F Damp=F DIIS: error= 5.40D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.052947265584 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 0.311D-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=2.17D-01 DE=-8.27D+00 OVMax= 3.80D-01 Cycle 6 Pass 1 IDiag 1: E= -309.223522114082 Delta-E= -0.170574848499 Rises=F Damp=F DIIS: error= 2.62D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.223522114082 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=3.52D-01 DE=-1.71D-01 OVMax= 4.37D-01 Cycle 7 Pass 1 IDiag 1: E= -309.220590730959 Delta-E= 0.002931383124 Rises=F Damp=F DIIS: error= 4.13D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -309.223522114082 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=2.82D-01 DE= 2.93D-03 OVMax= 2.94D-01 Cycle 8 Pass 1 IDiag 1: E= -309.152654337008 Delta-E= 0.067936393951 Rises=F Damp=F DIIS: error= 7.11D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -309.223522114082 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=5.99D-02 DE= 6.79D-02 OVMax= 1.23D-01 Cycle 9 Pass 1 IDiag 1: E= -309.285967629432 Delta-E= -0.133313292424 Rises=F Damp=F DIIS: error= 1.19D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.285967629432 IErMin= 9 ErrMin= 1.19D-02 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 2.51D-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 0.164D+00 Coeff-En: 0.000D+00 0.000D+00 0.836D+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=3.04D-02 DE=-1.33D-01 OVMax= 6.91D-02 Cycle 10 Pass 1 IDiag 1: E= -309.292845141372 Delta-E= -0.006877511940 Rises=F Damp=F DIIS: error= 4.47D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.292845141372 IErMin=10 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: -0.772D-02 0.665D-02 0.384D-03-0.257D-03-0.178D-01 0.186D-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 0.920D-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=2.95D-02 DE=-6.88D-03 OVMax= 3.80D-02 Cycle 11 Pass 1 IDiag 1: E= -309.293991893578 Delta-E= -0.001146752206 Rises=F Damp=F DIIS: error= 8.54D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.293991893578 IErMin=11 ErrMin= 8.54D-04 ErrMax= 8.54D-04 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: -0.104D-02 0.328D-02-0.389D-04-0.755D-05 0.412D-02-0.225D-01 Coeff-Com: 0.287D-02 0.302D-02-0.996D-01 0.589D-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: -0.103D-02 0.325D-02-0.386D-04-0.749D-05 0.408D-02-0.223D-01 Coeff: 0.285D-02 0.299D-02-0.987D-01 0.584D-01 0.105D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.08D-04 MaxDP=1.21D-02 DE=-1.15D-03 OVMax= 1.65D-02 Cycle 12 Pass 1 IDiag 1: E= -309.294009427560 Delta-E= -0.000017533981 Rises=F Damp=F DIIS: error= 8.14D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.294009427560 IErMin=12 ErrMin= 8.14D-04 ErrMax= 8.14D-04 EMaxC= 1.00D-01 BMatC= 9.55D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 Coeff-Com: 0.688D-03-0.106D-02-0.688D-05 0.934D-04 0.382D-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-02-0.682D-05 0.926D-04 0.379D-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=4.07D-03 DE=-1.75D-05 OVMax= 7.00D-03 Cycle 13 Pass 1 IDiag 1: E= -309.294046790616 Delta-E= -0.000037363056 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.294046790616 IErMin=13 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 9.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.345D-03 0.963D-04-0.259D-07 0.112D-04 0.583D-04-0.886D-03 Coeff-Com: -0.403D-02 0.181D-02-0.471D-02-0.794D-02 0.722D-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 0.961D-04-0.258D-07 0.112D-04 0.582D-04-0.884D-03 Coeff: -0.402D-02 0.181D-02-0.470D-02-0.792D-02 0.721D-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=2.98D-03 DE=-3.74D-05 OVMax= 4.37D-03 Cycle 14 Pass 1 IDiag 1: E= -309.294051691772 Delta-E= -0.000004901156 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.294051691772 IErMin=14 ErrMin= 7.40D-05 ErrMax= 7.40D-05 EMaxC= 1.00D-01 BMatC= 6.41D-07 BMatP= 4.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.203D-03 0.625D-05-0.448D-06-0.561D-04-0.790D-03 Coeff-Com: 0.334D-03-0.107D-02 0.160D-01 0.225D-01-0.100D+00-0.158D+00 Coeff-Com: -0.409D+00 0.163D+01 Coeff: -0.552D-04 0.203D-03 0.625D-05-0.448D-06-0.561D-04-0.790D-03 Coeff: 0.334D-03-0.107D-02 0.160D-01 0.225D-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=3.30D-03 DE=-4.90D-06 OVMax= 5.82D-03 Cycle 15 Pass 1 IDiag 1: E= -309.294054961316 Delta-E= -0.000003269544 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.294054961316 IErMin=15 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 6.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.875D-04 0.298D-05-0.653D-05-0.356D-04 0.124D-03 Coeff-Com: 0.976D-03-0.952D-04-0.102D-02-0.450D-03-0.442D-03-0.116D-01 Coeff-Com: 0.678D-01-0.354D+00 0.130D+01 Coeff: -0.104D-03 0.875D-04 0.298D-05-0.653D-05-0.356D-04 0.124D-03 Coeff: 0.976D-03-0.952D-04-0.102D-02-0.450D-03-0.442D-03-0.116D-01 Coeff: 0.678D-01-0.354D+00 0.130D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.20D-03 DE=-3.27D-06 OVMax= 2.96D-03 Cycle 16 Pass 1 IDiag 1: E= -309.294056330180 Delta-E= -0.000001368864 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.294056330180 IErMin=16 ErrMin= 3.24D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 4.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-06-0.984D-04-0.220D-05-0.301D-05 0.481D-04 0.578D-03 Coeff-Com: -0.108D-03 0.119D-02-0.150D-01-0.230D-01 0.938D-01 0.131D+00 Coeff-Com: 0.453D+00-0.147D+01-0.475D+00 0.231D+01 Coeff: 0.232D-06-0.984D-04-0.220D-05-0.301D-05 0.481D-04 0.578D-03 Coeff: -0.108D-03 0.119D-02-0.150D-01-0.230D-01 0.938D-01 0.131D+00 Coeff: 0.453D+00-0.147D+01-0.475D+00 0.231D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=2.29D-03 DE=-1.37D-06 OVMax= 5.98D-03 Cycle 17 Pass 1 IDiag 1: E= -309.294058540463 Delta-E= -0.000002210283 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.294058540463 IErMin=16 ErrMin= 3.24D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-04-0.376D-04 0.142D-05 0.341D-05-0.547D-04-0.396D-03 Coeff-Com: -0.641D-03-0.407D-03 0.743D-02 0.104D-01-0.272D-01 0.432D-01 Coeff-Com: -0.441D+00 0.885D+00-0.944D+00-0.829D+00 0.230D+01 Coeff: 0.621D-04-0.376D-04 0.142D-05 0.341D-05-0.547D-04-0.396D-03 Coeff: -0.641D-03-0.407D-03 0.743D-02 0.104D-01-0.272D-01 0.432D-01 Coeff: -0.441D+00 0.885D+00-0.944D+00-0.829D+00 0.230D+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=-2.21D-06 OVMax= 8.22D-03 Cycle 18 Pass 1 IDiag 1: E= -309.294060444361 Delta-E= -0.000001903898 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -309.294060444361 IErMin=18 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-05 0.125D-04-0.218D-05 0.115D-05 0.456D-04-0.595D-05 Coeff-Com: 0.796D-04-0.159D-03 0.123D-02 0.202D-02-0.178D-01-0.569D-01 Coeff-Com: 0.435D-01 0.419D-01 0.633D+00-0.517D+00-0.912D+00 0.178D+01 Coeff: -0.882D-05 0.125D-04-0.218D-05 0.115D-05 0.456D-04-0.595D-05 Coeff: 0.796D-04-0.159D-03 0.123D-02 0.202D-02-0.178D-01-0.569D-01 Coeff: 0.435D-01 0.419D-01 0.633D+00-0.517D+00-0.912D+00 0.178D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.71D-03 DE=-1.90D-06 OVMax= 4.40D-03 Cycle 19 Pass 1 IDiag 1: E= -309.294060792414 Delta-E= -0.000000348054 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -309.294060792414 IErMin=18 ErrMin= 7.64D-06 ErrMax= 9.05D-06 EMaxC= 1.00D-01 BMatC= 8.92D-09 BMatP= 9.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-05 0.889D-05-0.216D-06-0.593D-06-0.631D-05 0.549D-04 Coeff-Com: 0.623D-04 0.811D-04-0.115D-02-0.265D-02 0.826D-02 0.151D-01 Coeff-Com: 0.561D-01-0.122D+00-0.203D+00 0.319D+00 0.127D+00-0.733D+00 Coeff-Com: 0.154D+01 Coeff: -0.313D-05 0.889D-05-0.216D-06-0.593D-06-0.631D-05 0.549D-04 Coeff: 0.623D-04 0.811D-04-0.115D-02-0.265D-02 0.826D-02 0.151D-01 Coeff: 0.561D-01-0.122D+00-0.203D+00 0.319D+00 0.127D+00-0.733D+00 Coeff: 0.154D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=3.62D-04 DE=-3.48D-07 OVMax= 9.46D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.294060814446 Delta-E= -0.000000022031 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294060814446 IErMin=20 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 8.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-05-0.145D-05 0.345D-06-0.129D-07-0.372D-05-0.233D-04 Coeff-Com: -0.279D-04 0.734D-05 0.140D-03 0.682D-03 0.397D-03 0.164D-02 Coeff-Com: -0.178D-01 0.244D-01-0.464D-01 0.393D-02 0.767D-01-0.411D-01 Coeff-Com: -0.386D+00 0.138D+01 Coeff: 0.189D-05-0.145D-05 0.345D-06-0.129D-07-0.372D-05-0.233D-04 Coeff: -0.279D-04 0.734D-05 0.140D-03 0.682D-03 0.397D-03 0.164D-02 Coeff: -0.178D-01 0.244D-01-0.464D-01 0.393D-02 0.767D-01-0.411D-01 Coeff: -0.386D+00 0.138D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=1.16D-04 DE=-2.20D-08 OVMax= 3.03D-04 Cycle 21 Pass 1 IDiag 1: E= -309.294060816204 Delta-E= -0.000000001758 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294060816204 IErMin=19 ErrMin= 1.04D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-06 0.185D-05 0.677D-08 0.234D-05-0.609D-05-0.164D-05 Coeff-Com: -0.358D-05 0.125D-04-0.620D-04-0.541D-03-0.164D-02 0.533D-02 Coeff-Com: -0.563D-02 0.336D-01-0.170D-01-0.483D-01 0.641D-01 0.838D-01 Coeff-Com: -0.706D+00 0.159D+01 Coeff: -0.769D-06 0.185D-05 0.677D-08 0.234D-05-0.609D-05-0.164D-05 Coeff: -0.358D-05 0.125D-04-0.620D-04-0.541D-03-0.164D-02 0.533D-02 Coeff: -0.563D-02 0.336D-01-0.170D-01-0.483D-01 0.641D-01 0.838D-01 Coeff: -0.706D+00 0.159D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.34D-05 DE=-1.76D-09 OVMax= 6.38D-05 Cycle 22 Pass 1 IDiag 1: E= -309.294060816324 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294060816324 IErMin=20 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-06-0.225D-06-0.565D-07 0.373D-05 0.974D-06-0.322D-06 Coeff-Com: -0.195D-04-0.774D-04-0.290D-04-0.142D-03 0.117D-02-0.618D-03 Coeff-Com: -0.361D-02 0.120D-02 0.358D-02-0.704D-03 0.176D-01-0.628D-01 Coeff-Com: -0.177D+00 0.122D+01 Coeff: 0.158D-06-0.225D-06-0.565D-07 0.373D-05 0.974D-06-0.322D-06 Coeff: -0.195D-04-0.774D-04-0.290D-04-0.142D-03 0.117D-02-0.618D-03 Coeff: -0.361D-02 0.120D-02 0.358D-02-0.704D-03 0.176D-01-0.628D-01 Coeff: -0.177D+00 0.122D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=7.41D-06 DE=-1.20D-10 OVMax= 1.23D-05 Cycle 23 Pass 1 IDiag 1: E= -309.294060816338 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294060816338 IErMin=20 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 9.40D-14 BMatP= 5.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-08-0.168D-06 0.333D-06 0.191D-06 0.351D-06-0.270D-05 Coeff-Com: 0.597D-05 0.498D-04 0.117D-03-0.563D-03 0.800D-03-0.174D-02 Coeff-Com: -0.177D-03 0.435D-02-0.549D-02-0.699D-02 0.656D-01-0.144D+00 Coeff-Com: 0.168D-01 0.107D+01 Coeff: 0.228D-08-0.168D-06 0.333D-06 0.191D-06 0.351D-06-0.270D-05 Coeff: 0.597D-05 0.498D-04 0.117D-03-0.563D-03 0.800D-03-0.174D-02 Coeff: -0.177D-03 0.435D-02-0.549D-02-0.699D-02 0.656D-01-0.144D+00 Coeff: 0.168D-01 0.107D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.15D-06 DE=-1.44D-11 OVMax= 2.05D-06 Cycle 24 Pass 1 IDiag 1: E= -309.294060816339 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294060816339 IErMin=20 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 9.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-07-0.399D-07-0.389D-07 0.850D-08 0.694D-06 0.179D-05 Coeff-Com: 0.600D-05 0.483D-05-0.270D-04-0.674D-04 0.167D-03-0.674D-04 Coeff-Com: 0.344D-04-0.138D-03-0.442D-03 0.261D-02 0.298D-02-0.329D-01 Coeff-Com: -0.439D-01 0.107D+01 Coeff: -0.204D-07-0.399D-07-0.389D-07 0.850D-08 0.694D-06 0.179D-05 Coeff: 0.600D-05 0.483D-05-0.270D-04-0.674D-04 0.167D-03-0.674D-04 Coeff: 0.344D-04-0.138D-03-0.442D-03 0.261D-02 0.298D-02-0.329D-01 Coeff: -0.439D-01 0.107D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=7.71D-07 DE=-2.27D-13 OVMax= 8.23D-07 Cycle 25 Pass 1 IDiag 1: E= -309.294060816339 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.294060816339 IErMin=20 ErrMin= 5.17D-09 ErrMax= 5.17D-09 EMaxC= 1.00D-01 BMatC= 2.23D-15 BMatP= 1.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.58D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.58D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.59D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.60D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.61D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.125D-05-0.195D-05 0.266D-04-0.824D-04 0.936D-04 0.221D-04 Coeff-Com: -0.141D-03 0.137D-03 0.126D-03-0.165D-02 0.571D-02-0.455D-02 Coeff-Com: -0.721D-01 0.146D+00 0.927D+00 Coeff: 0.125D-05-0.195D-05 0.266D-04-0.824D-04 0.936D-04 0.221D-04 Coeff: -0.141D-03 0.137D-03 0.126D-03-0.165D-02 0.571D-02-0.455D-02 Coeff: -0.721D-01 0.146D+00 0.927D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=5.46D-07 DE=-1.71D-13 OVMax= 6.43D-07 Cycle 26 Pass 1 IDiag 1: E= -309.294060816338 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.43D-09 at cycle 26 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.294060816339 IErMin=16 ErrMin= 4.43D-09 ErrMax= 4.43D-09 EMaxC= 1.00D-01 BMatC= 1.18D-15 BMatP= 2.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.77D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.135D-04-0.410D-04 0.112D-03-0.296D-03 0.783D-04 0.386D-03 Coeff-Com: -0.536D-03 0.268D-03 0.132D-02-0.552D-02 0.928D-02 0.597D-01 Coeff-Com: -0.504D+00-0.358D+00 0.180D+01 Coeff: 0.135D-04-0.410D-04 0.112D-03-0.296D-03 0.783D-04 0.386D-03 Coeff: -0.536D-03 0.268D-03 0.132D-02-0.552D-02 0.928D-02 0.597D-01 Coeff: -0.504D+00-0.358D+00 0.180D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.04D-06 DE= 2.84D-13 OVMax= 1.26D-06 Cycle 27 Pass 1 IDiag 1: E= -309.294060816338 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.25D-09 at cycle 27 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -309.294060816339 IErMin=16 ErrMin= 3.25D-09 ErrMax= 3.25D-09 EMaxC= 1.00D-01 BMatC= 7.31D-16 BMatP= 1.18D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.43D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.240D-04 0.610D-04-0.657D-04 0.421D-04 0.324D-04-0.931D-04 Coeff-Com: -0.249D-03 0.200D-02-0.545D-02 0.245D-03 0.829D-01-0.683D-01 Coeff-Com: -0.771D+00-0.789D+00 0.255D+01 Coeff: -0.240D-04 0.610D-04-0.657D-04 0.421D-04 0.324D-04-0.931D-04 Coeff: -0.249D-03 0.200D-02-0.545D-02 0.245D-03 0.829D-01-0.683D-01 Coeff: -0.771D+00-0.789D+00 0.255D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=2.02D-06 DE=-5.68D-14 OVMax= 2.48D-06 Cycle 28 Pass 1 IDiag 1: E= -309.294060816339 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.40D-10 at cycle 28 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -309.294060816339 IErMin=16 ErrMin= 8.40D-10 ErrMax= 8.40D-10 EMaxC= 1.00D-01 BMatC= 1.29D-16 BMatP= 7.31D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.49D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.580D-05 0.148D-04 0.239D-05-0.416D-04 0.852D-04-0.888D-05 Coeff-Com: -0.488D-03 0.124D-02-0.228D-02-0.140D-01 0.110D+00 0.190D+00 Coeff-Com: -0.200D+00-0.529D+00 0.144D+01 Coeff: -0.580D-05 0.148D-04 0.239D-05-0.416D-04 0.852D-04-0.888D-05 Coeff: -0.488D-03 0.124D-02-0.228D-02-0.140D-01 0.110D+00 0.190D+00 Coeff: -0.200D+00-0.529D+00 0.144D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=6.10D-07 DE=-5.68D-14 OVMax= 7.64D-07 Cycle 29 Pass 1 IDiag 1: E= -309.294060816339 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.33D-10 at cycle 29 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -309.294060816339 IErMin=16 ErrMin= 2.33D-10 ErrMax= 2.33D-10 EMaxC= 1.00D-01 BMatC= 8.72D-18 BMatP= 1.29D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.66D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.699D-06-0.442D-05 0.104D-04-0.125D-04 0.948D-05-0.390D-04 Coeff-Com: 0.222D-03 0.650D-03-0.624D-02-0.128D-01 0.317D-01 0.790D-01 Coeff-Com: -0.806D-01-0.303D+00 0.129D+01 Coeff: -0.699D-06-0.442D-05 0.104D-04-0.125D-04 0.948D-05-0.390D-04 Coeff: 0.222D-03 0.650D-03-0.624D-02-0.128D-01 0.317D-01 0.790D-01 Coeff: -0.806D-01-0.303D+00 0.129D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=7.18D-08 DE=-1.14D-13 OVMax= 8.95D-08 SCF Done: E(UB+HF-LYP) = -309.294060816 A.U. after 29 cycles Convg = 0.2484D-08 -V/T = 2.2878 S**2 = 0.7552 KE= 2.401749859399D+02 PE=-9.163528395872D+02 EE= 2.875067946668D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Sat May 10 07:36:23 2008, MaxMem= 1468006400 cpu: 9.7 (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 -- -18.89744 -9.98476 -3.96291 -2.47695 -2.46620 Alpha occ. eigenvalues -- -2.46550 -0.81988 -0.24176 -0.13544 -0.13382 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 -- 0.23351 0.25833 0.26372 0.27147 0.37080 Alpha virt. eigenvalues -- 0.39788 0.40742 0.50381 0.61409 0.62764 Alpha virt. eigenvalues -- 0.79685 0.92669 0.97126 0.99887 1.04025 Alpha virt. eigenvalues -- 1.14525 1.14608 1.23240 1.24786 1.38602 Alpha virt. eigenvalues -- 1.97012 2.83892 Beta occ. eigenvalues -- -18.89524 -9.98383 -3.96302 -2.47729 -2.46615 Beta occ. eigenvalues -- -2.46551 -0.81593 -0.23762 -0.13509 -0.12101 Beta occ. eigenvalues -- -0.09145 0.05490 0.05647 0.06388 0.06398 Beta occ. eigenvalues -- 0.07012 0.17713 Beta virt. eigenvalues -- 0.23634 0.23805 0.25941 0.27372 0.28196 Beta virt. eigenvalues -- 0.37331 0.40750 0.41106 0.50532 0.61349 Beta virt. eigenvalues -- 0.63453 0.79972 0.92752 0.97208 1.00578 Beta virt. eigenvalues -- 1.04298 1.14708 1.14779 1.23506 1.24808 Beta virt. eigenvalues -- 1.38754 1.97290 2.84052 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.89744 -9.98476 -3.96291 -2.47695 -2.46620 1 1 Cu 1S 0.00020 0.00099 1.00139 0.00629 0.00000 2 2S 0.00026 0.00156 0.00735 0.00540 0.00000 3 3S -0.00010 0.00089 -0.00246 0.00013 0.00000 4 4PX -0.00001 0.00005 0.00013 -0.42265 0.77274 5 4PY 0.00001 -0.00008 -0.00089 0.67247 0.61468 6 4PZ 0.00000 0.00010 0.00311 -0.60315 0.14383 7 5PX -0.00011 0.00078 -0.00060 -0.00512 0.01333 8 5PY 0.00009 -0.00133 0.00107 0.00783 0.01061 9 5PZ 0.00019 0.00147 -0.00136 -0.00594 0.00248 10 6PX -0.00009 -0.00007 0.00024 0.00186 -0.00465 11 6PY 0.00013 0.00013 -0.00042 -0.00278 -0.00370 12 6PZ -0.00009 -0.00019 0.00051 0.00189 -0.00086 13 7D 0 -0.00001 -0.00002 0.00010 -0.00098 0.00033 14 7D+1 0.00001 0.00001 0.00110 -0.00080 0.00101 15 7D-1 -0.00001 -0.00001 -0.00169 0.00149 0.00076 16 7D+2 0.00000 -0.00001 -0.00054 0.00031 0.00019 17 7D-2 -0.00001 -0.00002 -0.00102 0.00027 -0.00024 18 8D 0 0.00006 0.00019 -0.00018 0.00037 0.00016 19 8D+1 -0.00009 0.00011 -0.00016 0.00050 0.00051 20 8D-1 0.00011 -0.00023 0.00028 -0.00087 0.00034 21 8D+2 0.00004 -0.00005 0.00005 -0.00023 0.00033 22 8D-2 0.00009 -0.00005 0.00002 -0.00035 -0.00017 23 2 C 1S 0.00009 0.99769 -0.00031 0.00159 0.00000 24 2S -0.00004 0.01404 -0.00067 -0.00080 0.00000 25 3S 0.00235 -0.00563 0.00232 -0.00691 0.00000 26 4PX -0.00005 0.00223 -0.00015 0.00157 0.00050 27 4PY 0.00007 -0.00279 0.00030 -0.00310 0.00040 28 4PZ -0.00004 -0.00002 -0.00045 0.00483 0.00009 29 5PX 0.00097 0.00017 -0.00107 0.00159 -0.00114 30 5PY -0.00127 -0.00058 0.00189 -0.00338 -0.00090 31 5PZ 0.00020 0.00156 -0.00230 0.00593 -0.00021 32 3 O 1S 0.99880 -0.00020 -0.00001 -0.00002 0.00000 33 2S 0.00680 0.00045 -0.00020 -0.00081 0.00000 34 3S -0.00499 -0.00242 0.00111 0.00055 0.00000 35 4PX -0.00099 0.00027 -0.00008 0.00036 -0.00004 36 4PY 0.00130 -0.00037 0.00015 -0.00058 -0.00003 37 4PZ -0.00023 0.00013 -0.00022 0.00056 -0.00001 38 5PX 0.00098 0.00126 0.00008 -0.00085 0.00007 39 5PY -0.00127 -0.00155 -0.00039 0.00217 0.00006 40 5PZ 0.00019 -0.00013 0.00125 -0.00468 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.46550 -0.81988 -0.24176 -0.13544 -0.13382 1 1 Cu 1S -0.00218 -0.00443 0.01420 0.01644 -0.00001 2 2S -0.00007 0.00511 -0.05866 -0.07359 0.00004 3 3S 0.00005 -0.00846 0.03300 -0.00450 0.00000 4 4PX -0.46874 -0.00172 0.01091 0.01599 -0.00681 5 4PY 0.40641 0.00250 -0.01868 -0.02543 -0.00540 6 4PZ 0.78149 -0.00144 0.02121 0.02279 -0.00128 7 5PX -0.00830 0.00474 -0.01818 -0.01066 0.00172 8 5PY 0.00737 -0.00643 0.02428 0.01768 0.00136 9 5PZ 0.01312 0.00202 -0.00617 -0.01830 0.00033 10 6PX 0.00301 0.00016 0.01447 -0.00393 0.01329 11 6PY -0.00275 0.00073 -0.02137 0.00246 0.01058 12 6PZ -0.00445 -0.00398 0.01363 0.01061 0.00248 13 7D 0 0.00122 -0.00121 -0.01393 -0.00234 0.00917 14 7D+1 -0.00055 0.00107 -0.02738 -0.05231 0.03114 15 7D-1 0.00021 -0.00127 0.04657 0.08214 0.01771 16 7D+2 0.00009 -0.00063 0.01360 0.02824 0.03541 17 7D-2 0.00009 -0.00166 0.02426 0.05955 -0.01360 18 8D 0 0.00053 0.00596 -0.00295 0.00400 0.00225 19 8D+1 -0.00030 0.00574 -0.01384 -0.01148 0.00783 20 8D-1 0.00023 -0.01088 0.02203 0.01702 0.00411 21 8D+2 0.00012 -0.00284 0.00688 0.00689 0.01071 22 8D-2 0.00029 -0.00445 0.01307 0.01661 -0.00380 23 2 C 1S -0.00024 -0.11438 0.15512 0.02283 -0.00001 24 2S -0.00004 0.23491 -0.36702 -0.03816 0.00002 25 3S -0.00100 0.08156 -0.23153 -0.10547 0.00006 26 4PX -0.00092 0.14181 -0.04952 0.02994 0.28948 27 4PY 0.00125 -0.18426 0.05316 -0.12917 0.23062 28 4PZ -0.00040 0.02634 0.03839 0.39113 0.05396 29 5PX 0.00041 -0.02095 0.04604 -0.01895 0.06057 30 5PY -0.00023 0.02719 -0.05972 0.00783 0.04823 31 5PZ -0.00120 -0.00377 0.00815 0.06824 0.01129 32 3 O 1S -0.00001 -0.21252 -0.12349 0.01261 -0.00001 33 2S -0.00037 0.46683 0.27287 -0.02563 0.00001 34 3S 0.00149 0.31361 0.37792 -0.04778 0.00002 35 4PX -0.00008 -0.13143 0.27110 -0.20593 0.48298 36 4PY 0.00010 0.17180 -0.36092 0.13499 0.38447 37 4PZ -0.00002 -0.02878 0.08723 0.52841 0.09007 38 5PX -0.00063 0.01448 0.08468 -0.07442 0.20156 39 5PY 0.00080 -0.01910 -0.11339 0.04158 0.16046 40 5PZ -0.00004 0.00394 0.03001 0.22170 0.03759 11 12 13 14 15 O O O O O EIGENVALUES -- -0.09414 0.05526 0.05541 0.06377 0.06377 1 1 Cu 1S -0.00878 -0.00203 -0.00003 0.00020 -0.00059 2 2S 0.13837 -0.02351 -0.00041 -0.00026 0.00079 3 3S 0.05124 -0.00119 -0.00004 0.00074 -0.00223 4 4PX -0.01261 0.00319 -0.00450 -0.00154 -0.00231 5 4PY 0.02555 -0.00373 -0.00369 -0.00226 0.00124 6 4PZ -0.04135 -0.00051 -0.00086 -0.00069 0.00077 7 5PX 0.01552 -0.00034 0.00565 0.00287 0.00299 8 5PY -0.03524 0.00101 0.00453 0.00343 -0.00104 9 5PZ 0.06705 -0.00334 0.00099 0.00107 -0.00106 10 6PX 0.00387 0.00989 -0.01466 -0.00234 -0.00345 11 6PY -0.00791 -0.00946 -0.01196 -0.00336 0.00172 12 6PZ 0.01298 -0.01041 -0.00295 -0.00121 0.00163 13 7D 0 0.10276 0.61685 0.13089 0.31568 -0.38291 14 7D+1 0.07539 -0.08174 0.42531 0.32221 0.57405 15 7D-1 -0.14837 -0.02540 0.20989 0.53104 -0.06243 16 7D+2 -0.03349 0.12487 0.66189 -0.50543 -0.10851 17 7D-2 -0.03923 0.57630 -0.21369 -0.16348 0.52551 18 8D 0 0.03448 0.19991 0.04293 0.10198 -0.12318 19 8D+1 0.02782 -0.02766 0.13960 0.10421 0.18645 20 8D-1 -0.05326 -0.00641 0.06900 0.17241 -0.02109 21 8D+2 -0.01214 0.04113 0.21687 -0.16414 -0.03537 22 8D-2 -0.01427 0.18840 -0.07007 -0.05298 0.17060 23 2 C 1S -0.10278 0.00093 0.00002 -0.00006 0.00019 24 2S 0.20319 0.00420 0.00006 0.00060 -0.00180 25 3S 0.34041 -0.03496 -0.00060 -0.00374 0.01110 26 4PX -0.28907 -0.01164 0.05866 0.01444 0.01073 27 4PY 0.35701 0.00014 0.04686 0.01378 0.00174 28 4PZ 0.02542 0.05302 0.01189 0.00866 -0.01574 29 5PX -0.00279 -0.04141 0.05897 0.01229 0.01709 30 5PY -0.00720 0.03916 0.04817 0.01665 -0.00680 31 5PZ 0.04557 0.04593 0.01193 0.00787 -0.01339 32 3 O 1S -0.00796 -0.00340 -0.00006 -0.00022 0.00065 33 2S 0.00494 0.00559 0.00010 -0.00023 0.00067 34 3S 0.05414 0.04257 0.00072 0.00497 -0.01478 35 4PX 0.16368 0.00748 -0.10029 -0.01845 -0.00752 36 4PY -0.27306 0.02344 -0.07956 -0.01362 -0.00917 37 4PZ 0.28738 -0.12505 -0.02086 -0.01132 0.02207 38 5PX 0.03773 0.00800 -0.07036 -0.01736 -0.00700 39 5PY -0.07687 0.01051 -0.05596 -0.01291 -0.00827 40 5PZ 0.12554 -0.07718 -0.01447 -0.01008 0.01903 16 17 18 19 20 O O O V V EIGENVALUES -- 0.06949 0.17346 0.19651 0.23351 0.25833 1 1 Cu 1S -0.00272 0.00649 0.00000 -0.00231 -0.01589 2 2S 0.14192 0.36263 0.00003 -0.01132 0.17277 3 3S 0.18655 0.57058 0.00009 0.21024 0.03657 4 4PX -0.00302 0.00452 -0.02963 0.02341 -0.00862 5 4PY 0.00753 -0.01299 -0.02361 -0.02894 0.00693 6 4PZ -0.01587 0.03116 -0.00554 -0.00179 0.01676 7 5PX 0.02058 0.02723 -0.00390 0.04174 -0.05519 8 5PY -0.04326 -0.04087 -0.00313 -0.05089 0.15590 9 5PZ 0.07411 0.02835 -0.00075 -0.00665 -0.36971 10 6PX 0.00985 -0.12931 0.69032 -0.58495 0.16878 11 6PY -0.01957 0.24926 0.55014 0.61650 -0.45266 12 6PZ 0.03060 -0.37031 0.12934 0.50064 1.02669 13 7D 0 -0.30668 0.09907 -0.01760 -0.01401 0.09145 14 7D+1 -0.32675 0.02018 -0.05836 0.03761 0.00135 15 7D-1 0.60490 -0.06344 -0.03582 -0.05136 -0.03265 16 7D+2 0.15897 -0.00598 -0.05338 -0.01840 0.00279 17 7D-2 0.24942 0.01456 0.02267 -0.03862 0.02912 18 8D 0 -0.09639 0.03103 -0.00369 0.00245 0.01631 19 8D+1 -0.10525 0.01520 -0.01236 0.01366 -0.00572 20 8D-1 0.19375 -0.03347 -0.00737 -0.02170 0.00353 21 8D+2 0.05099 -0.00646 -0.01249 -0.00693 0.00381 22 8D-2 0.07998 -0.00482 0.00505 -0.01356 0.01241 23 2 C 1S -0.03049 0.04695 0.00001 0.01003 0.03991 24 2S 0.07139 -0.08284 -0.00001 -0.01188 -0.08652 25 3S 0.07221 -0.32373 -0.00003 -0.05976 -0.28369 26 4PX -0.06827 0.10140 0.17829 -0.02488 0.11729 27 4PY 0.07407 -0.08528 0.14197 -0.00344 -0.08369 28 4PZ 0.04974 -0.17918 0.03337 0.14694 -0.27233 29 5PX -0.00255 0.08715 0.09651 0.03290 0.00088 30 5PY -0.00658 -0.09907 0.07682 -0.07421 0.08064 31 5PZ 0.04175 -0.04419 0.01807 0.13961 -0.34925 32 3 O 1S 0.00951 -0.01050 0.00000 -0.01108 0.00805 33 2S -0.02530 0.03226 0.00001 0.03435 -0.02466 34 3S -0.04211 0.03159 0.00001 0.02494 0.00042 35 4PX 0.05602 -0.07439 -0.17733 0.02816 -0.07497 36 4PY -0.05626 0.04815 -0.14122 0.00173 0.05250 37 4PZ -0.06011 0.19285 -0.03320 -0.15724 0.17832 38 5PX 0.01955 -0.03983 -0.13494 0.03769 -0.08520 39 5PY -0.01446 0.01981 -0.10748 -0.01565 0.06416 40 5PZ -0.04308 0.12866 -0.02527 -0.13436 0.18322 21 22 23 24 25 V V V V V EIGENVALUES -- 0.26372 0.27147 0.37080 0.39788 0.40742 1 1 Cu 1S 0.00001 -0.02449 0.03392 0.00000 -0.04693 2 2S -0.00008 0.01031 0.27957 0.00003 -0.27651 3 3S -0.00018 0.68109 -0.80523 -0.00007 1.05931 4 4PX 0.04058 0.04041 0.07582 -0.11953 0.02453 5 4PY 0.03234 -0.06097 -0.07792 -0.09519 -0.00388 6 4PZ 0.00758 0.04362 -0.07355 -0.02236 -0.11465 7 5PX -0.26902 -0.15366 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-0.00595 40 5PZ -0.01908 -0.02855 -0.00551 0.00982 -0.01712 21 22 23 24 25 21 8D+2 0.07982 22 8D-2 -0.00044 0.07910 23 2 C 1S 0.00103 0.00210 1.04657 24 2S -0.00183 -0.00341 -0.09730 0.24389 25 3S -0.00243 -0.00714 -0.10333 0.20549 0.27867 26 4PX 0.00976 -0.00783 0.01568 -0.02220 -0.11496 27 4PY 0.00873 -0.00373 -0.01928 0.02695 0.13889 28 4PZ 0.01027 0.01698 -0.00175 0.00395 0.02326 29 5PX 0.00735 -0.00936 0.01372 -0.02982 -0.03485 30 5PY 0.00879 0.00143 -0.01612 0.03447 0.03663 31 5PZ 0.00584 0.00898 -0.00469 0.01263 0.03035 32 3 O 1S 0.00036 -0.00003 0.00542 -0.00541 0.01305 33 2S -0.00084 0.00018 -0.00942 0.00714 -0.03146 34 3S 0.00008 0.00388 0.01568 -0.05564 -0.05098 35 4PX -0.00977 0.00892 0.03065 -0.07889 0.03146 36 4PY -0.01061 0.00333 -0.04106 0.10454 -0.02935 37 4PZ -0.01068 -0.01749 0.01092 -0.02330 -0.04322 38 5PX -0.00810 0.00613 0.00484 -0.01264 0.01572 39 5PY -0.00737 0.00337 -0.00710 0.01805 -0.01228 40 5PZ -0.00749 -0.01144 0.00438 -0.00927 -0.03172 26 27 28 29 30 26 4PX 0.21138 27 4PY -0.08054 0.25006 28 4PZ -0.00356 -0.01000 0.20815 29 5PX 0.02594 0.01698 -0.02219 0.01864 30 5PY 0.01640 0.00897 0.02447 -0.00709 0.01816 31 5PZ -0.01969 0.02134 0.04972 -0.00840 0.00923 32 3 O 1S -0.02329 0.02998 -0.00312 -0.00153 0.00156 33 2S 0.05593 -0.07147 0.00528 0.00640 -0.00702 34 3S 0.01477 -0.01811 -0.00183 0.01339 -0.01654 35 4PX 0.03658 0.24072 -0.02542 0.03706 0.00368 36 4PY 0.24005 -0.08853 0.04523 0.00069 0.04264 37 4PZ -0.02256 0.04165 0.16686 0.02184 -0.02371 38 5PX 0.03573 0.07520 -0.00412 0.01070 0.00550 39 5PY 0.07431 -0.00184 0.01439 0.00286 0.01244 40 5PZ -0.00031 0.00961 0.05563 0.01452 -0.01554 31 32 33 34 35 31 5PZ 0.01704 32 3 O 1S 0.00153 1.05828 33 2S -0.00432 -0.12646 0.29263 34 3S -0.00115 -0.11971 0.25192 0.24959 35 4PX 0.00910 -0.00907 0.01478 0.07461 0.40335 36 4PY -0.00771 0.01210 -0.02002 -0.09814 -0.01217 37 4PZ 0.02589 -0.00303 0.00623 0.01897 -0.01102 38 5PX 0.00329 -0.01339 0.03056 0.04061 0.15180 39 5PY -0.00146 0.01784 -0.04086 -0.05395 0.03134 40 5PZ 0.00429 -0.00436 0.01059 0.01258 -0.01226 36 37 38 39 40 36 4PY 0.40648 37 4PZ 0.00169 0.44330 38 5PX 0.03147 -0.01281 0.06408 39 5PY 0.13297 0.00913 0.02049 0.05194 40 5PZ 0.00844 0.20406 -0.00786 0.00533 0.09820 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00685 2 2S -0.00335 0.36602 3 3S 0.00055 0.33460 0.66035 4 4PX 0.00000 0.00000 0.00000 1.99313 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99479 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00427 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00353 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00101 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00089 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00082 0.00169 0.00000 0.00000 24 2S -0.00015 0.01411 -0.01702 -0.00007 -0.00023 25 3S -0.00126 -0.02319 -0.13579 -0.00025 -0.00099 26 4PX -0.00006 0.00136 -0.00168 0.00000 -0.00026 27 4PY -0.00018 0.00779 -0.00119 -0.00020 -0.00020 28 4PZ -0.00024 0.02460 0.01284 -0.00008 -0.00025 29 5PX -0.00002 -0.00919 -0.01136 -0.00020 -0.00013 30 5PY 0.00009 -0.01808 -0.02271 -0.00008 0.00001 31 5PZ 0.00067 0.01093 0.01159 0.00012 0.00033 32 3 O 1S 0.00000 0.00001 -0.00018 0.00000 0.00000 33 2S 0.00000 -0.00014 0.00285 0.00000 0.00000 34 3S 0.00000 -0.00056 0.00848 0.00000 0.00000 35 4PX 0.00000 -0.00004 0.00036 0.00000 0.00000 36 4PY 0.00000 -0.00062 -0.00058 0.00000 0.00000 37 4PZ 0.00000 -0.00175 -0.00400 0.00000 0.00000 38 5PX 0.00001 0.00098 0.00219 0.00000 0.00002 39 5PY -0.00001 -0.00069 -0.00015 0.00000 -0.00001 40 5PZ -0.00005 -0.00807 -0.01363 -0.00003 -0.00007 6 7 8 9 10 6 4PZ 1.99815 7 5PX 0.00000 0.00445 8 5PY 0.00000 0.00000 0.01170 9 5PZ 0.00284 0.00000 0.00000 0.02139 10 6PX 0.00000 -0.00612 0.00000 0.00000 0.50906 11 6PY 0.00000 0.00000 -0.01277 0.00000 0.00000 12 6PZ -0.00105 0.00000 0.00000 -0.00799 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 -0.00021 -0.00065 -0.00094 -0.00011 24 2S -0.00039 0.00302 0.00898 0.01199 0.00101 25 3S -0.00227 0.00179 0.00815 0.02164 0.01066 26 4PX -0.00036 -0.00035 0.00099 0.00338 0.00815 27 4PY -0.00086 0.00060 -0.00115 0.00792 0.00149 28 4PZ 0.00006 0.00137 0.00348 0.00004 -0.00100 29 5PX -0.00014 0.00149 -0.00057 -0.00059 0.01635 30 5PY -0.00024 -0.00038 0.00148 -0.00165 0.00317 31 5PZ 0.00032 0.00035 0.00042 0.00091 -0.00149 32 3 O 1S 0.00000 0.00001 0.00003 0.00000 -0.00001 33 2S 0.00000 -0.00021 -0.00043 -0.00010 0.00001 34 3S 0.00001 -0.00093 -0.00171 0.00018 0.00054 35 4PX 0.00000 0.00000 -0.00007 -0.00070 -0.00136 36 4PY 0.00000 0.00013 -0.00015 -0.00150 -0.00142 37 4PZ 0.00000 -0.00008 -0.00031 -0.00014 0.00070 38 5PX 0.00002 -0.00003 0.00003 -0.00082 -0.00723 39 5PY 0.00002 0.00015 -0.00014 -0.00193 -0.00496 40 5PZ -0.00004 -0.00046 -0.00124 -0.00007 0.00252 11 12 13 14 15 11 6PY 0.42527 12 6PZ 0.00000 0.30919 13 7D 0 0.00000 0.00000 1.51881 14 7D+1 0.00000 0.00000 0.00000 1.48302 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.46620 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 0.14565 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14352 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14144 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 -0.00043 -0.00095 0.00000 0.00000 0.00000 24 2S 0.00409 0.00961 -0.00001 0.00002 0.00005 25 3S 0.03762 0.07266 -0.00055 0.00029 0.00025 26 4PX 0.00187 0.00093 -0.00004 0.00004 0.00037 27 4PY 0.00202 0.00234 0.00035 0.00079 -0.00017 28 4PZ -0.00189 0.00990 -0.00002 0.00098 0.00302 29 5PX 0.00397 0.00259 0.00022 0.00092 0.00022 30 5PY -0.00032 0.00692 0.00089 0.00035 -0.00003 31 5PZ -0.00206 0.01444 0.00054 0.00016 0.00048 32 3 O 1S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2S -0.00054 -0.00173 0.00000 0.00000 0.00000 34 3S -0.00006 -0.00345 -0.00001 0.00000 0.00002 35 4PX -0.00178 -0.00046 0.00000 0.00000 0.00000 36 4PY -0.00015 -0.00102 0.00000 0.00000 0.00000 37 4PZ 0.00119 -0.00216 0.00000 0.00000 0.00000 38 5PX -0.00603 -0.00083 0.00000 0.00008 -0.00006 39 5PY -0.00176 -0.00229 0.00000 -0.00015 0.00010 40 5PZ 0.00410 -0.00905 -0.00006 -0.00007 -0.00018 16 17 18 19 20 16 7D+2 1.50548 17 7D-2 0.00000 1.50048 18 8D 0 0.00000 0.00000 0.15765 19 8D+1 0.00000 0.00000 0.00000 0.15697 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15473 21 8D+2 0.14606 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14510 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00008 -0.00021 24 2S 0.00000 0.00002 0.00015 0.00081 0.00228 25 3S 0.00007 0.00039 -0.00182 0.00098 0.00080 26 4PX 0.00041 0.00002 -0.00022 0.00147 0.00079 27 4PY 0.00001 0.00019 0.00114 0.00229 -0.00088 28 4PZ 0.00045 0.00120 0.00049 0.00256 0.00771 29 5PX 0.00049 0.00051 0.00074 0.00384 0.00060 30 5PY 0.00048 0.00000 0.00298 0.00097 0.00042 31 5PZ 0.00021 0.00055 0.00240 0.00022 0.00067 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00015 0.00001 0.00044 35 4PX 0.00000 0.00000 0.00000 0.00009 0.00002 36 4PY 0.00000 0.00000 0.00000 -0.00009 0.00018 37 4PZ 0.00000 0.00000 -0.00003 -0.00010 -0.00025 38 5PX -0.00009 0.00005 0.00003 0.00043 -0.00034 39 5PY 0.00003 -0.00008 0.00000 -0.00103 0.00083 40 5PZ -0.00005 -0.00018 -0.00043 -0.00052 -0.00135 21 22 23 24 25 21 8D+2 0.15990 22 8D-2 0.00000 0.15854 23 2 C 1S -0.00002 -0.00007 2.09333 24 2S 0.00019 0.00059 -0.04888 0.48870 25 3S 0.00024 0.00122 -0.03766 0.33041 0.57740 26 4PX 0.00179 0.00069 0.00000 0.00000 0.00000 27 4PY 0.00072 0.00032 0.00000 0.00000 0.00000 28 4PZ 0.00153 0.00433 0.00000 0.00000 0.00000 29 5PX 0.00170 0.00218 0.00000 0.00000 0.00000 30 5PY 0.00203 0.00005 0.00000 0.00000 0.00000 31 5PZ 0.00062 0.00164 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 0.00000 -0.00021 0.00233 -0.04446 -0.05911 35 4PX -0.00007 0.00006 -0.00172 0.02580 -0.00679 36 4PY 0.00004 -0.00005 -0.00299 0.04448 -0.00830 37 4PZ -0.00006 -0.00022 -0.00012 0.00149 0.00187 38 5PX -0.00070 0.00028 -0.00093 0.00921 -0.01048 39 5PY 0.00006 -0.00042 -0.00175 0.01693 -0.01107 40 5PZ -0.00041 -0.00148 -0.00016 0.00123 0.00405 26 27 28 29 30 26 4PX 0.45284 27 4PY 0.00000 0.51948 28 4PZ 0.00000 0.00000 0.40585 29 5PX 0.03717 0.00000 0.00000 0.04779 30 5PY 0.00000 0.01600 0.00000 0.00000 0.04486 31 5PZ 0.00000 0.00000 0.04950 0.00000 0.00000 32 3 O 1S -0.00192 -0.00323 -0.00006 -0.00014 -0.00018 33 2S 0.02430 0.04054 0.00051 0.00303 0.00438 34 3S 0.00753 0.01220 -0.00008 0.00966 0.01570 35 4PX -0.00052 0.10059 0.00205 0.00623 -0.00060 36 4PY 0.10031 0.02589 0.00390 -0.00114 0.00489 37 4PZ 0.00186 0.00359 0.05121 -0.00052 -0.00089 38 5PX 0.00807 0.03324 0.00059 0.00287 -0.00004 39 5PY 0.03287 -0.00087 0.00129 -0.00118 0.00484 40 5PZ 0.00034 0.00088 0.04367 -0.00085 -0.00146 31 32 33 34 35 31 5PZ 0.03055 32 3 O 1S 0.00003 2.11672 33 2S -0.00038 -0.06921 0.58746 34 3S -0.00008 -0.04396 0.39946 0.50084 35 4PX -0.00016 0.00000 0.00000 0.00000 0.84722 36 4PY -0.00030 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01043 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00008 0.00000 0.00000 0.00000 0.16556 39 5PY -0.00021 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00832 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83943 37 4PZ 0.00000 0.88024 38 5PX 0.00000 0.00000 0.14459 39 5PY 0.14208 0.00000 0.00000 0.11419 40 5PZ 0.00000 0.20336 0.00000 0.00000 0.19114 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00284 1.00144 1.00141 0.00003 2 2S 0.69388 0.34605 0.34782 -0.00177 3 3S 0.82720 0.44264 0.38456 0.05807 4 4PX 1.99560 0.99785 0.99775 0.00010 5 4PY 1.99565 0.99786 0.99779 0.00007 6 4PZ 1.99606 0.99804 0.99803 0.00001 7 5PX 0.00886 0.00331 0.00555 -0.00225 8 5PY 0.01959 0.00871 0.01088 -0.00217 9 5PZ 0.05388 0.02581 0.02807 -0.00226 10 6PX 0.52893 0.51314 0.01579 0.49735 11 6PY 0.45144 0.38562 0.06582 0.31980 12 6PZ 0.39769 0.19867 0.19902 -0.00036 13 7D 0 1.66577 0.83245 0.83332 -0.00088 14 7D+1 1.62995 0.81508 0.81486 0.00022 15 7D-1 1.61171 0.80582 0.80588 -0.00006 16 7D+2 1.65357 0.82651 0.82706 -0.00055 17 7D-2 1.64824 0.82342 0.82481 -0.00139 18 8D 0 0.30858 0.15446 0.15412 0.00033 19 8D+1 0.31235 0.15621 0.15615 0.00006 20 8D-1 0.30793 0.15390 0.15403 -0.00013 21 8D+2 0.31363 0.15700 0.15663 0.00037 22 8D-2 0.31256 0.15651 0.15605 0.00046 23 2 C 1S 1.99841 0.99920 0.99921 0.00000 24 2S 0.86648 0.43383 0.43265 0.00117 25 3S 0.75262 0.37672 0.37590 0.00083 26 4PX 0.68213 0.35848 0.32365 0.03484 27 4PY 0.77143 0.39688 0.37456 0.02232 28 4PZ 0.62950 0.30844 0.32105 -0.01261 29 5PX 0.11656 0.07338 0.04318 0.03020 30 5PY 0.06384 0.04043 0.02341 0.01701 31 5PZ 0.14164 0.06413 0.07751 -0.01338 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 1.13372 0.58739 0.54633 0.04105 36 4PY 1.14301 0.58486 0.55816 0.02670 37 4PZ 1.14531 0.56932 0.57600 -0.00668 38 5PX 0.34058 0.16834 0.17224 -0.00391 39 5PY 0.28469 0.14073 0.14396 -0.00323 40 5PZ 0.41973 0.20916 0.21057 -0.00142 Condensed to atoms (all electrons): 1 2 3 1 Cu 20.630865 0.174387 -0.069327 2 C 0.174387 5.353865 0.494369 3 O -0.069327 0.494369 7.816412 Mulliken atomic charges: 1 1 Cu -1.735925 2 C -0.022621 3 O -0.241454 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -1.735925 2 C -0.022621 3 O -0.241454 Sum of Mulliken charges= -2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.870729 0.018666 -0.024318 2 C 0.018666 0.103272 -0.041565 3 O -0.024318 -0.041565 0.120433 Mulliken atomic spin densities: 1 1 Cu 0.865077 2 C 0.080373 3 O 0.054549 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 779.9558 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.4362 Y= -10.5979 Z= 10.3334 Tot= 25.2336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7901 YY= -77.3215 ZZ= -72.6749 XY= 17.7052 XZ= -30.2275 YZ= 19.8293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8612 YY= 8.6074 ZZ= 13.2539 XY= 17.7052 XZ= -30.2275 YZ= 19.8293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 486.7289 YYY= -187.7108 ZZZ= 150.2978 XYY= 138.6618 XXY= -81.4279 XXZ= 130.2658 XZZ= 160.6091 YZZ= -77.9503 YYZ= 74.2423 XYZ= -40.8595 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2342.2857 YYYY= -943.3219 ZZZZ= -747.3243 XXXY= 351.5376 XXXZ= -607.4188 YYYX= 333.9072 YYYZ= 283.2281 ZZZX= -418.1987 ZZZY= 262.7685 XXYY= -485.9387 XXZZ= -571.2470 YYZZ= -311.1770 XXYZ= 169.5284 YYXZ= -178.9434 ZZXY= 160.4206 N-N= 7.937699816420D+01 E-N=-9.163528395832D+02 KE= 2.401749859399D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.89744 29.12275 2 O -9.98476 15.97004 3 O -3.96291 2.68836 4 O -2.47695 5.08809 5 O -2.46620 5.09314 6 O -2.46550 5.09293 7 O -0.81988 2.82422 8 O -0.24176 2.47108 9 O -0.13544 2.01281 10 O -0.13382 1.97628 11 O -0.09414 2.07159 12 O 0.05526 9.02106 13 O 0.05541 8.91441 14 O 0.06377 9.33161 15 O 0.06377 9.33510 16 O 0.06949 8.06466 17 O 0.17346 0.71081 18 O 0.19651 0.47678 19 V 0.23351 0.29635 20 V 0.25833 0.65179 21 V 0.26372 1.70641 22 V 0.27147 1.55850 23 V 0.37080 0.46261 24 V 0.39788 0.69980 25 V 0.40742 0.63881 26 V 0.50381 1.43077 27 V 0.61409 1.62818 28 V 0.62764 1.38453 29 V 0.79685 2.19067 30 V 0.92669 2.20793 31 V 0.97126 3.34001 32 V 0.99887 2.87305 33 V 1.04025 3.43177 34 V 1.14525 4.31347 35 V 1.14608 4.29611 36 V 1.23240 4.19885 37 V 1.24786 4.34146 38 V 1.38602 4.42795 39 V 1.97012 3.99959 40 V 2.83892 1.65333 Orbital energies and kinetic energies (beta): 1 2 1 O -18.89524 29.12454 2 O -9.98383 15.97084 3 O -3.96302 2.68839 4 O -2.47729 5.08821 5 O -2.46615 5.09318 6 O -2.46551 5.09292 7 O -0.81593 2.81601 8 O -0.23762 2.47194 9 O -0.13509 2.00794 10 O -0.12101 1.94391 11 O -0.09145 2.09517 12 O 0.05490 9.01983 13 O 0.05647 8.99417 14 O 0.06388 9.33594 15 O 0.06398 9.33376 16 O 0.07012 8.09469 17 O 0.17713 0.73781 18 V 0.23634 0.30342 19 V 0.23805 0.35737 20 V 0.25941 0.72030 21 V 0.27372 1.42810 22 V 0.28196 1.73762 23 V 0.37331 0.46199 24 V 0.40750 0.70757 25 V 0.41106 0.63870 26 V 0.50532 1.42544 27 V 0.61349 1.62219 28 V 0.63453 1.39076 29 V 0.79972 2.19176 30 V 0.92752 2.20820 31 V 0.97208 3.33559 32 V 1.00578 2.91190 33 V 1.04298 3.43552 34 V 1.14708 4.30747 35 V 1.14779 4.29171 36 V 1.23506 4.19002 37 V 1.24808 4.34233 38 V 1.38754 4.42448 39 V 1.97290 4.00431 40 V 2.84052 1.65164 Total kinetic energy from orbitals= 2.401749859399D+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) 0.00910 10.23308 3.65142 3.41339 3 O(17) 0.02115 -12.82328 -4.57567 -4.27739 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005037 -0.009911 0.004874 2 Atom 0.054385 0.023511 -0.077896 3 Atom 0.184021 0.058297 -0.242318 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.020038 -0.010319 0.016281 2 Atom 0.076729 0.031885 0.006849 3 Atom 0.284795 0.087214 0.047986 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0335 -4.742 -1.692 -1.582 -0.5040 0.7380 -0.4487 1 Cu(63) Bbb 0.0144 2.043 0.729 0.681 -0.3829 0.2748 0.8820 Bcc 0.0191 2.700 0.963 0.900 0.7742 0.6163 0.1441 Baa -0.0867 -11.635 -4.152 -3.881 -0.2924 0.1448 0.9453 2 C(13) Bbb -0.0348 -4.664 -1.664 -1.556 -0.5617 0.7740 -0.2923 Bcc 0.1215 16.300 5.816 5.437 0.7740 0.6164 0.1450 Baa -0.2599 18.808 6.711 6.274 -0.2276 0.0571 0.9721 3 O(17) Bbb -0.1673 12.103 4.319 4.037 -0.5909 0.7854 -0.1845 Bcc 0.4272 -30.910 -11.030 -10.311 0.7740 0.6164 0.1450 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 07:36:23 2008, MaxMem= 1468006400 cpu: 1.8 (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: Cu1CONBOm2 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) 1.35302 3 Cu 1 S Ryd( 5S) 0.00480 4 Cu 1 px Cor( 3p) 1.99960 5 Cu 1 px Val( 4p) 0.51622 6 Cu 1 px Ryd( 5p) 0.00227 7 Cu 1 py Cor( 3p) 1.99923 8 Cu 1 py Val( 4p) 0.45094 9 Cu 1 py Ryd( 5p) 0.00318 10 Cu 1 pz Cor( 3p) 1.99923 11 Cu 1 pz Val( 4p) 0.42075 12 Cu 1 pz Ryd( 5p) 0.00507 13 Cu 1 dxy Val( 3d) 1.96672 14 Cu 1 dxy Ryd( 4d) 0.00017 15 Cu 1 dxz Val( 3d) 1.95092 16 Cu 1 dxz Ryd( 4d) 0.00019 17 Cu 1 dyz Val( 3d) 1.93441 18 Cu 1 dyz Ryd( 4d) 0.00040 19 Cu 1 dx2y2 Val( 3d) 1.97149 20 Cu 1 dx2y2 Ryd( 4d) 0.00006 21 Cu 1 dz2 Val( 3d) 1.98035 22 Cu 1 dz2 Ryd( 4d) 0.00009 23 C 2 S Cor( 1S) 1.99978 24 C 2 S Val( 2S) 1.50599 25 C 2 S Ryd( 3S) 0.01826 26 C 2 px Val( 2p) 0.74876 27 C 2 px Ryd( 3p) 0.00902 28 C 2 py Val( 2p) 0.78418 29 C 2 py Ryd( 3p) 0.01269 30 C 2 pz Val( 2p) 0.78184 31 C 2 pz Ryd( 3p) 0.00715 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) 1.60605 36 O 3 px Ryd( 3p) 0.00157 37 O 3 py Val( 2p) 1.62654 38 O 3 py Ryd( 3p) 0.00177 39 O 3 pz Val( 2p) 1.60938 40 O 3 pz Ryd( 3p) 0.00257 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.55772 17.99666 12.54483 0.01622 30.55772 C 2 0.13233 1.99978 3.82076 0.04713 5.86767 O 3 -0.57461 1.99985 6.56625 0.00851 8.57461 ======================================================================= * Total * -2.00000 21.99629 22.93185 0.07186 45.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99629 ( 99.9691% of 12) Valence 22.93185 ( 99.7037% of 23) Natural Minimal Basis 44.92814 ( 99.8403% of 45) Natural Rydberg Basis 0.07186 ( 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 1.0778 0.2491 2. C 1.0778 0.0000 1.8844 3. O 0.2491 1.8844 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.3269 2. C 2.9622 3. O 2.1335 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7557 -0.0320 2. C 0.7557 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 0.7237 2. C 2.0039 3. O 1.2163 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 2.2646 -0.8560 2. C 2.2646 0.0000 2.3071 3. O -0.8560 2.3071 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.4086 2. C 4.5716 3. O 1.4511 *************************************************** ******* 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) 0.69735 0.16334 3 Cu 1 S Ryd( 5S) 0.00260 1.40579 4 Cu 1 px Cor( 3p) 0.99982 -2.46698 5 Cu 1 px Val( 4p) 0.50021 0.22918 6 Cu 1 px Ryd( 5p) 0.00173 0.41020 7 Cu 1 py Cor( 3p) 0.99963 -2.46880 8 Cu 1 py Val( 4p) 0.38184 0.23894 9 Cu 1 py Ryd( 5p) 0.00199 0.46472 10 Cu 1 pz Cor( 3p) 0.99962 -2.46678 11 Cu 1 pz Val( 4p) 0.21080 0.24849 12 Cu 1 pz Ryd( 5p) 0.00261 0.52166 13 Cu 1 dxy Val( 3d) 0.98302 0.06148 14 Cu 1 dxy Ryd( 4d) 0.00008 1.21875 15 Cu 1 dxz Val( 3d) 0.97559 0.06443 16 Cu 1 dxz Ryd( 4d) 0.00012 1.26645 17 Cu 1 dyz Val( 3d) 0.96725 0.06300 18 Cu 1 dyz Ryd( 4d) 0.00022 1.41781 19 Cu 1 dx2y2 Val( 3d) 0.98569 0.06102 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 1.18849 21 Cu 1 dz2 Val( 3d) 0.98994 0.06042 22 Cu 1 dz2 Ryd( 4d) 0.00005 1.28630 23 C 2 S Cor( 1S) 0.99989 -9.87178 24 C 2 S Val( 2S) 0.75445 -0.11529 25 C 2 S Ryd( 3S) 0.00912 1.16715 26 C 2 px Val( 2p) 0.41208 0.22047 27 C 2 px Ryd( 3p) 0.00485 0.69244 28 C 2 py Val( 2p) 0.41615 0.25016 29 C 2 py Ryd( 3p) 0.00655 0.81177 30 C 2 pz Val( 2p) 0.37936 0.16503 31 C 2 pz Ryd( 3p) 0.00285 0.83120 32 O 3 S Cor( 1S) 0.99993 -18.65270 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) 0.82197 -0.05618 36 O 3 px Ryd( 3p) 0.00099 0.96333 37 O 3 py Val( 2p) 0.82542 -0.07534 38 O 3 py Ryd( 3p) 0.00101 0.94349 39 O 3 pz Val( 2p) 0.80069 -0.02224 40 O 3 pz Ryd( 3p) 0.00112 1.06006 [ 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 -1.19945 8.99834 6.69169 0.00942 15.69945 C 2 0.01470 0.99989 1.96204 0.02337 2.98530 O 3 -0.31525 0.99993 3.31090 0.00442 4.31525 ======================================================================= * Total * -1.50000 10.99816 11.96463 0.03722 23.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99816 ( 99.9693% of 6) Valence 11.96463 ( 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 0.4306 2. C 0.7871 3. O 0.5314 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4235 -0.0259 2. C 0.4235 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 0.3976 2. C 1.0298 3. O 0.5804 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.5136 -0.6719 2. C 1.5136 0.0000 1.0264 3. O -0.6719 1.0264 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.8417 2. C 2.5400 3. O 0.3545 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 22.41325 0.58675 6 5 0 7 3 3 0.09 2(2) 0.90 22.13356 0.86644 6 6 0 6 2 2 0.00 3(3) 0.90 22.41548 0.58452 6 3 0 9 3 3 0.34 4(4) 0.90 21.79371 1.20629 6 4 0 8 4 4 0.44 5(5) 0.90 22.24855 0.75145 6 3 0 9 3 3 0.44 6(6) 0.90 22.24855 0.75145 6 3 0 9 3 3 0.44 7(7) 0.90 22.24855 0.75145 6 3 0 9 3 3 0.44 8(8) 0.90 22.24855 0.75145 6 3 0 9 3 3 0.44 9(9) 0.90 22.24855 0.75145 6 3 0 9 3 3 0.44 10(1) 0.80 22.08497 0.91503 6 1 0 11 1 3 0.34 11(2) 0.80 21.79620 1.20380 6 0 0 12 2 4 0.44 12(3) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 13(4) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 14(5) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 15(6) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 16(7) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 17(8) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 18(9) 0.80 22.01932 0.98068 6 1 0 11 1 4 0.44 19(1) 0.70 21.79620 1.20380 6 0 0 12 0 4 0.44 20(2) 0.70 21.79620 1.20380 6 0 0 12 0 4 0.44 21(1) 0.60 21.79620 1.20380 6 0 0 12 0 4 0.44 22(2) 0.60 21.79620 1.20380 6 0 0 12 0 4 0.44 23(1) 0.50 21.79620 1.20380 6 0 0 12 0 4 0.44 24(2) 0.50 21.79620 1.20380 6 0 0 12 0 4 0.44 25(1) 0.90 22.41548 0.58452 6 3 0 9 3 3 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 5.00000 Core 5.99815 ( 99.969% of 6) Valence Lewis 11.41733 ( 95.144% of 12) ================== ============================ Total Lewis 22.41548 ( 97.459% of 23) ----------------------------------------------------- Valence non-Lewis 0.56649 ( 2.463% of 23) Rydberg non-Lewis 0.01803 ( 0.078% of 23) ================== ============================ Total non-Lewis 0.58452 ( 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 0.7732 -0.0331 0.6158 -0.0264 0.1449 -0.0062 ( 76.53%) 0.8748* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0020 0.6164 -0.0016 0.1450 -0.0004 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 -0.5196 0.0654 0.5739 -0.0836 0.3336 0.0063 ( 71.61%) 0.8462* O 3 s( 36.37%)p 1.75( 63.63%) 0.0000 -0.6023 -0.0304 0.3257 -0.0191 -0.5270 0.0246 0.5015 -0.0029 3. (0.99850) BD ( 3) C 2 - O 3 ( 26.64%) 0.5162* C 2 s( 16.09%)p 5.22( 83.91%) 0.0001 0.3959 0.0644 -0.0291 -0.0157 -0.1747 0.0268 0.8977 -0.0302 ( 73.36%) 0.8565* O 3 s( 7.96%)p11.57( 92.04%) 0.0000 0.2817 0.0136 -0.3649 0.0083 0.2585 -0.0104 0.8487 0.0003 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. (0.99982) 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. (0.99963) 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. (0.99962) 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 0.0000 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 -0.0002 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.02%)p 0.22( 0.00%)d99.99( 99.97%) 0.0000 0.0149 -0.0015 0.0000 0.0026 0.0019 0.0000 0.0028 -0.0020 0.0000 -0.0051 -0.0004 0.7928 -0.0010 0.5036 -0.0009 -0.1527 -0.0001 -0.0139 0.0000 -0.3067 0.0014 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0025 -0.0002 0.0000 -0.0138 -0.0005 0.0000 -0.0109 -0.0010 0.0000 -0.0035 -0.0002 0.0414 -0.0002 -0.3178 0.0010 -0.4903 0.0011 0.7836 -0.0008 -0.2063 0.0007 12. (0.99989) LP ( 3)Cu 1 s( 16.49%)p 0.03( 0.49%)d 5.04( 83.02%) 0.0000 0.4058 -0.0128 0.0000 -0.0201 0.0057 0.0000 0.0369 -0.0121 0.0000 -0.0500 0.0211 0.2266 -0.0009 -0.3781 0.0002 0.6888 -0.0011 0.1683 -0.0004 -0.3648 0.0013 13. (0.99965) LP ( 4)Cu 1 s( 0.00%)p 1.00( 13.04%)d 6.67( 86.96%) 0.0000 -0.0001 0.0000 0.0000 -0.2783 0.0241 0.0000 -0.2218 0.0192 0.0000 -0.0521 0.0045 -0.2296 0.0003 0.6026 -0.0013 0.3734 -0.0010 0.5301 -0.0001 0.1825 -0.0004 14. (0.99687) LP ( 5)Cu 1 s( 6.56%)p 0.44( 2.91%)d13.81( 90.54%) 0.0000 0.2558 -0.0109 0.0000 -0.0410 -0.0034 0.0000 0.0849 0.0039 0.0000 -0.1419 0.0011 0.4299 -0.0014 -0.1842 0.0016 -0.0032 -0.0021 0.1155 -0.0007 0.8205 -0.0006 15. (0.81486) LP ( 6)Cu 1 s( 54.36%)p 0.40( 21.52%)d 0.44( 24.12%) 0.0000 0.7372 -0.0082 0.0000 -0.1116 0.0056 0.0000 0.2319 -0.0017 0.0000 -0.3853 -0.0226 -0.2667 -0.0078 0.2254 0.0069 -0.3012 -0.0097 -0.1175 -0.0036 -0.1205 -0.0021 16. (0.77599) LP ( 7)Cu 1 s( 0.00%)p 1.00( 86.94%)d 0.15( 13.06%) 0.0000 0.0006 0.0000 0.0000 -0.7209 0.0311 0.0000 -0.5742 0.0248 0.0000 -0.1354 0.0058 0.0904 0.0022 -0.2253 -0.0060 -0.1359 -0.0038 -0.2203 -0.0048 -0.0677 -0.0018 17. (0.11155) LP*( 8)Cu 1 s( 23.21%)p 3.21( 74.54%)d 0.10( 2.25%) 0.0000 0.4666 0.1199 0.0000 0.2432 0.0501 0.0000 -0.4625 -0.0906 0.0000 0.6692 0.1177 -0.0364 -0.0004 0.0583 0.0030 -0.1114 -0.0056 -0.0269 -0.0010 0.0679 0.0040 18. (0.00156) LP*( 9)Cu 1 s( 17.77%)p 4.21( 74.82%)d 0.42( 7.41%) 0.0000 -0.0012 0.4215 0.0000 -0.4877 -0.1085 0.0000 0.5096 0.0885 0.0000 0.4356 0.2031 0.0020 -0.0994 0.0029 0.1305 -0.0039 -0.2057 -0.0003 -0.0592 0.0017 0.0369 19. (0.84686) LP ( 1) C 2 s( 57.69%)p 0.73( 42.31%) 0.0000 0.7575 -0.0557 -0.3465 -0.0045 0.4927 0.0036 -0.2453 0.0085 20. (0.98559) LP ( 1) O 3 s( 55.73%)p 0.79( 44.27%) -0.0003 0.7462 -0.0212 0.4013 0.0058 -0.5238 -0.0081 0.0845 0.0031 21. (0.00055) RY*( 1)Cu 1 s( 67.77%)p 0.40( 27.19%)d 0.07( 5.04%) 0.0000 -0.0142 0.8231 0.0000 0.1859 -0.1447 0.0000 -0.1793 0.2446 0.0000 -0.2294 -0.2680 0.0108 -0.0150 -0.0123 -0.0830 0.0210 0.1568 0.0061 0.0227 -0.0066 -0.1320 22. (0.00015) RY*( 2)Cu 1 s( 0.90%)p60.92( 54.97%)d48.91( 44.13%) 0.0000 -0.0375 0.0873 0.0000 0.2270 -0.2192 0.0000 -0.2171 0.1470 0.0000 -0.2879 0.5463 -0.0017 -0.1521 -0.0010 0.2258 0.0035 -0.4748 0.0001 -0.1118 -0.0066 0.3595 23. (0.00002) RY*( 3)Cu 1 s( 6.54%)p11.25( 73.59%)d 3.04( 19.87%) 24. (0.00002) RY*( 4)Cu 1 s( 3.69%)p17.52( 64.74%)d 8.54( 31.57%) 25. (0.00000) RY*( 5)Cu 1 s( 0.03%)p99.99( 46.54%)d99.99( 53.42%) 26. (0.00000) RY*( 6)Cu 1 s( 0.04%)p99.99( 34.52%)d99.99( 65.44%) 27. (0.00000) RY*( 7)Cu 1 s( 0.06%)p38.95( 2.18%)d99.99( 97.76%) 28. (0.00000) RY*( 8)Cu 1 s( 0.91%)p 4.58( 4.17%)d99.99( 94.91%) 29. (0.00000) RY*( 9)Cu 1 s( 1.65%)p10.77( 17.80%)d48.74( 80.55%) 30. (0.00773) RY*( 1) C 2 s( 24.30%)p 3.12( 75.70%) 0.0000 -0.0871 0.4852 -0.0888 -0.5322 0.1132 0.6728 -0.0073 -0.0197 31. (0.00401) RY*( 2) C 2 s( 6.09%)p15.41( 93.91%) 0.0000 -0.0091 0.2467 -0.0178 0.2127 0.0305 -0.0463 -0.0350 -0.9430 32. (0.00324) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0331 0.7734 0.0264 0.6158 0.0062 0.1442 33. (0.00005) RY*( 4) C 2 s( 68.01%)p 0.47( 31.99%) 34. (0.00114) RY*( 1) O 3 s( 1.01%)p97.78( 98.99%) 0.0000 0.0007 0.1006 0.0036 0.1703 -0.0045 0.0145 -0.0001 -0.9801 35. (0.00097) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0020 0.7742 0.0016 0.6164 0.0004 0.1436 36. (0.00012) RY*( 3) O 3 s( 22.61%)p 3.42( 77.39%) 0.0000 -0.0296 0.4746 0.0207 0.5265 -0.0273 -0.6917 0.0058 0.1302 37. (0.00003) RY*( 4) O 3 s( 76.31%)p 0.31( 23.69%) 38. (0.22020) 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 0.7732 -0.0331 0.6158 -0.0264 0.1449 -0.0062 ( 23.47%) -0.4845* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0020 0.6164 -0.0016 0.1450 -0.0004 39. (0.02754) 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 -0.5196 0.0654 0.5739 -0.0836 0.3336 0.0063 ( 28.39%) -0.5328* O 3 s( 36.37%)p 1.75( 63.63%) 0.0000 -0.6023 -0.0304 0.3257 -0.0191 -0.5270 0.0246 0.5015 -0.0029 40. (0.20563) BD*( 3) C 2 - O 3 ( 73.36%) 0.8565* C 2 s( 16.09%)p 5.22( 83.91%) 0.0001 0.3959 0.0644 -0.0291 -0.0157 -0.1747 0.0268 0.8977 -0.0302 ( 26.64%) -0.5162* O 3 s( 7.96%)p11.57( 92.04%) 0.0000 0.2817 0.0136 -0.3649 0.0083 0.2585 -0.0104 0.8487 0.0003 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 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 2. BD ( 2) C 2 - O 3 82.9 307.5 117.0 312.8 34.4 130.3 121.4 33.6 3. BD ( 3) C 2 - O 3 82.9 307.5 10.1 253.2 77.1 27.1 145.2 71.3 16. LP ( 7)Cu 1 -- -- 98.4 218.5 -- -- -- -- 17. LP*( 8)Cu 1 -- -- 38.5 297.9 -- -- -- -- 19. LP ( 1) C 2 -- -- 111.3 125.3 -- -- -- -- 20. LP ( 1) O 3 -- -- 82.5 307.4 -- -- -- -- 38. BD*( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 40. BD*( 3) C 2 - O 3 82.9 307.5 10.1 253.2 77.1 27.1 145.2 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 0.36 0.69 0.022 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 1.42 0.56 0.106 17. LP*( 8)Cu 1 / 24. RY*( 4)Cu 1 0.84 0.53 0.080 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 / 38. BD*( 1) C 2 - O 3 0.09 2.75 0.022 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.04 3.24 0.014 5. CR ( 2)Cu 1 / 40. BD*( 3) C 2 - O 3 0.08 2.83 0.022 6. CR ( 3)Cu 1 / 31. RY*( 2) C 2 0.03 3.16 0.012 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.05 2.75 0.017 6. CR ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.04 3.24 0.014 6. CR ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.19 2.83 0.033 7. CR ( 4)Cu 1 / 30. RY*( 1) C 2 0.04 3.17 0.015 7. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.05 3.24 0.016 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.10 2.83 0.024 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 8.01 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 18.33 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 0.03 1.58 0.009 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 / 25. RY*( 5)Cu 1 0.03 1.20 0.008 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 37.67 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 1.07 0.93 0.043 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.62 0.90 0.033 19. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.04 1.20 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 38. BD*( 1) C 2 - O 3 / 24. RY*( 4)Cu 1 0.03 0.53 0.011 38. BD*( 1) C 2 - O 3 / 26. RY*( 6)Cu 1 0.11 0.64 0.022 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 0.04 0.48 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 12.63 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 16.40 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 0.99982 -2.46698 38(r),40(r),39(r) 6. CR ( 3)Cu 1 0.99963 -2.46880 40(r),38(r),39(r),31(r) 7. CR ( 4)Cu 1 0.99962 -2.46678 40(r),39(r),30(r) 10. LP ( 1)Cu 1 1.00000 0.06319 11. LP ( 2)Cu 1 1.00000 0.06312 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 0.81486 0.14886 40(r),17(g),23(g),21(g) 30(r) 16. LP ( 7)Cu 1 0.77599 0.19747 38(r),32(r),35(r) 17. LP*( 8)Cu 1 0.11155 0.28238 23(g),18(g),24(g),22(g) 21(g),30(r),31(r),40(r) 39(r),33(r),34(r) 18. LP*( 9)Cu 1 0.00156 0.71624 21. RY*( 1)Cu 1 0.00055 0.73557 22. RY*( 2)Cu 1 0.00015 1.02496 23. RY*( 3)Cu 1 0.00002 0.84114 24. RY*( 4)Cu 1 0.00002 0.81221 25. RY*( 5)Cu 1 0.00000 0.92161 26. RY*( 6)Cu 1 0.00000 0.92326 27. RY*( 7)Cu 1 0.00000 1.15203 28. RY*( 8)Cu 1 0.00000 1.16131 29. RY*( 9)Cu 1 0.00000 1.11253 ------------------------------- Total Lewis 15.58560 ( 99.2748%) Valence non-Lewis 0.11311 ( 0.7205%) Rydberg non-Lewis 0.00074 ( 0.0047%) ------------------------------- Total unit 1 15.69945 (100.0000%) Charge unit 1 -1.19945 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99999 -0.13239 2. BD ( 2) C 2 - O 3 0.99913 -0.74382 17(r),40(g),30(g),22(r) 18(r),21(r),23(r) 3. BD ( 3) C 2 - O 3 0.99850 -0.27417 17(r),40(g),39(g),18(r) 22(r),25(r) 8. CR ( 1) C 2 0.99989 -9.87170 17(r),40(g),36(v) 9. CR ( 1) O 3 0.99993 -18.65366 30(v),17(r) 19. LP ( 1) C 2 0.84686 -0.09240 17(r),40(g),39(g),18(r) 23(r),22(r),24(r),36(v) 21(r),29(r) 20. LP ( 1) O 3 0.98559 -0.41988 30(v),17(r),22(r),18(r) 30. RY*( 1) C 2 0.00773 0.69886 31. RY*( 2) C 2 0.00401 0.69089 32. RY*( 3) C 2 0.00324 0.61329 33. RY*( 4) C 2 0.00005 1.44469 34. RY*( 1) O 3 0.00114 1.08190 35. RY*( 2) O 3 0.00097 0.99436 36. RY*( 3) O 3 0.00012 1.17728 37. RY*( 4) O 3 0.00003 1.68525 38. BD*( 1) C 2 - O 3 0.22020 0.28008 32(g),35(g),26(r),24(r) 39. BD*( 2) C 2 - O 3 0.02754 0.77152 40. BD*( 3) C 2 - O 3 0.20563 0.36377 39(g),31(g),30(g),34(g) 36(g),17(r),18(r),22(r) 23(r) ------------------------------- Total Lewis 6.82988 ( 93.5530%) Valence non-Lewis 0.45337 ( 6.2101%) Rydberg non-Lewis 0.01729 ( 0.2368%) ------------------------------- Total unit 2 7.30055 (100.0000%) Charge unit 2 -0.30055 Sorting of NBOs: 9 8 4 6 5 7 2 20 3 1 Sorting of NBOs: 19 11 10 12 14 13 15 16 38 17 Sorting of NBOs: 40 32 31 30 18 21 39 24 23 25 Sorting of NBOs: 26 35 22 34 29 27 28 36 33 37 Reordering of NBOs for storage: 9 8 4 6 5 7 2 20 3 1 Reordering of NBOs for storage: 19 11 10 12 14 13 15 16 38 17 Reordering of NBOs for storage: 40 18 39 32 31 30 21 24 23 25 Reordering of NBOs for storage: 26 35 22 34 29 27 28 36 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) 0.65568 0.17122 3 Cu 1 S Ryd( 5S) 0.00220 1.41311 4 Cu 1 px Cor( 3p) 0.99978 -2.46704 5 Cu 1 px Val( 4p) 0.01601 0.25139 6 Cu 1 px Ryd( 5p) 0.00054 0.41621 7 Cu 1 py Cor( 3p) 0.99960 -2.46898 8 Cu 1 py Val( 4p) 0.06911 0.25424 9 Cu 1 py Ryd( 5p) 0.00118 0.46926 10 Cu 1 pz Cor( 3p) 0.99961 -2.46685 11 Cu 1 pz Val( 4p) 0.20995 0.25127 12 Cu 1 pz Ryd( 5p) 0.00246 0.52324 13 Cu 1 dxy Val( 3d) 0.98370 0.06132 14 Cu 1 dxy Ryd( 4d) 0.00009 1.22035 15 Cu 1 dxz Val( 3d) 0.97533 0.06465 16 Cu 1 dxz Ryd( 4d) 0.00007 1.26813 17 Cu 1 dyz Val( 3d) 0.96717 0.06307 18 Cu 1 dyz Ryd( 4d) 0.00018 1.41921 19 Cu 1 dx2y2 Val( 3d) 0.98581 0.06112 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 1.19049 21 Cu 1 dz2 Val( 3d) 0.99040 0.06024 22 Cu 1 dz2 Ryd( 4d) 0.00004 1.28684 23 C 2 S Cor( 1S) 0.99989 -9.87092 24 C 2 S Val( 2S) 0.75153 -0.11057 25 C 2 S Ryd( 3S) 0.00914 1.17106 26 C 2 px Val( 2p) 0.33668 0.23233 27 C 2 px Ryd( 3p) 0.00417 0.69694 28 C 2 py Val( 2p) 0.36803 0.25821 29 C 2 py Ryd( 3p) 0.00614 0.81456 30 C 2 pz Val( 2p) 0.40248 0.16313 31 C 2 pz Ryd( 3p) 0.00431 0.83056 32 O 3 S Cor( 1S) 0.99993 -18.65074 33 O 3 S Val( 2S) 0.86145 -0.66817 34 O 3 S Ryd( 3S) 0.00130 1.97951 35 O 3 px Val( 2p) 0.78408 -0.04339 36 O 3 px Ryd( 3p) 0.00058 0.96704 37 O 3 py Val( 2p) 0.80112 -0.06631 38 O 3 py Ryd( 3p) 0.00076 0.94615 39 O 3 pz Val( 2p) 0.80869 -0.02211 40 O 3 pz Ryd( 3p) 0.00145 1.06004 [ 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 -0.35827 8.99832 5.85315 0.00680 14.85827 C 2 0.11763 0.99989 1.85873 0.02376 2.88237 O 3 -0.25936 0.99993 3.25534 0.00409 4.25936 ======================================================================= * 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 0.7509 -0.1840 2. C 0.7509 0.0000 1.2807 3. O -0.1840 1.2807 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5669 2. C 2.0316 3. O 1.0966 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 21.63334 0.36666 6 4 0 7 1 0 0.06 2(2) 0.90 21.50866 0.49134 6 5 0 6 1 0 0.00 3(3) 0.90 21.56833 0.43167 6 3 0 8 2 0 0.25 4(4) 0.90 20.89359 1.10641 6 2 0 9 4 0 0.50 5(5) 0.90 21.20055 0.79945 6 2 0 9 3 0 0.50 6(6) 0.90 21.20055 0.79945 6 2 0 9 3 0 0.50 7(7) 0.90 21.20055 0.79945 6 2 0 9 3 0 0.50 8(8) 0.90 21.20055 0.79945 6 2 0 9 3 0 0.50 9(9) 0.90 21.20055 0.79945 6 2 0 9 3 0 0.50 10(1) 0.80 21.65402 0.34598 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 10.65589 ( 96.872% of 11) ================== ============================ Total Lewis 21.65402 ( 98.427% of 22) ----------------------------------------------------- Valence non-Lewis 0.32940 ( 1.497% of 22) Rydberg non-Lewis 0.01658 ( 0.075% of 22) ================== ============================ Total non-Lewis 0.34598 ( 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( 57.45%)p 0.39( 22.59%)d 0.35( 19.96%) 0.0000 0.7579 0.0109 0.0000 -0.0938 0.0085 0.0000 0.2148 -0.0048 0.0000 -0.4126 -0.0252 -0.2387 -0.0085 0.2069 0.0044 -0.2786 -0.0064 -0.1069 -0.0031 -0.1028 -0.0032 ( 27.18%) 0.5213* C 2 s( 0.20%)p99.99( 99.80%) 0.0000 0.0413 -0.0170 0.1238 0.0266 0.0755 -0.0091 -0.9826 -0.1035 2. (0.99934) 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 0.7736 -0.0246 0.6161 -0.0196 0.1448 -0.0046 ( 74.61%) 0.8638* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.7740 0.0031 0.6163 0.0025 0.1449 0.0006 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 -0.4849 -0.1490 -0.5286 0.0637 0.6712 -0.0850 -0.0325 0.0212 ( 70.89%) 0.8419* O 3 s( 44.62%)p 1.24( 55.38%) 0.0000 -0.6671 -0.0332 0.4380 -0.0212 -0.5836 0.0271 0.1424 -0.0023 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 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 5. (0.99978) 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 -0.0002 0.0000 0.0004 0.0000 0.0003 0.0000 0.0004 0.0000 0.0001 0.0000 6. (0.99960) 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 -0.0002 0.0000 0.0004 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 7. (0.99961) 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 8. (0.99989) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0003 0.0001 0.0000 -0.0017 -0.0017 0.0000 -0.0013 -0.0011 0.0000 0.0000 -0.0002 -0.1400 0.0001 -0.4563 0.0015 -0.4530 0.0013 0.7407 -0.0012 -0.1353 0.0004 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 -0.0007 -0.0012 0.0000 0.0002 0.0015 0.0000 0.0043 0.0010 -0.7727 0.0015 -0.4227 0.0008 0.2909 -0.0002 -0.1675 0.0004 0.3339 -0.0017 12. (0.99984) LP ( 3)Cu 1 s( 14.03%)p 0.03( 0.38%)d 6.10( 85.59%) 0.0000 0.3745 -0.0057 0.0000 -0.0137 0.0056 0.0000 0.0284 -0.0114 0.0000 -0.0477 0.0186 0.2604 -0.0017 -0.3682 -0.0007 0.6908 -0.0002 0.1753 -0.0003 -0.3802 0.0017 13. (0.99696) LP ( 4)Cu 1 s( 5.16%)p 0.49( 2.52%)d17.89( 92.32%) -0.0005 0.2271 -0.0054 0.0000 -0.0330 -0.0032 0.0001 0.0736 0.0038 -0.0003 -0.1367 0.0008 0.4414 -0.0016 -0.1960 0.0010 0.0143 -0.0014 0.1214 -0.0006 0.8216 -0.0007 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 -0.0007 0.0020 0.0119 -0.0006 0.0016 0.0095 -0.0001 0.0004 0.0022 -0.2502 -0.0003 0.6268 0.0006 0.3785 0.0002 0.6047 0.0011 0.1881 0.0002 15. (0.11321) LP*( 6)Cu 1 s( 23.52%)p 3.17( 74.45%)d 0.09( 2.03%) 0.0000 0.4713 0.1140 0.0000 0.2315 0.0482 0.0000 -0.4508 -0.0876 0.0000 0.6815 0.1153 -0.0296 -0.0026 0.0547 0.0028 -0.1053 -0.0061 -0.0243 -0.0016 0.0684 0.0045 16. (0.00166) LP*( 7)Cu 1 s( 16.53%)p 4.61( 76.21%)d 0.44( 7.26%) 0.0000 0.0135 0.4064 0.0000 -0.5003 -0.1004 0.0000 0.5288 0.0811 0.0000 0.4230 0.1914 0.0000 -0.1017 0.0044 0.1289 -0.0062 -0.2025 -0.0012 -0.0592 0.0015 0.0329 17. (0.00067) LP*( 8)Cu 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0003 0.0000 -0.7705 0.0099 0.0000 -0.6138 0.0081 0.0000 -0.1443 0.0017 -0.0004 -0.0170 0.0024 0.0699 0.0019 0.0523 -0.0003 0.0156 0.0008 0.0225 18. (0.89634) LP ( 1) C 2 s( 75.63%)p 0.32( 24.37%) -0.0004 0.8693 -0.0264 -0.3097 -0.0151 0.3828 0.0169 0.0259 0.0085 19. (0.98524) LP ( 1) O 3 s( 55.34%)p 0.81( 44.66%) -0.0003 0.7436 -0.0217 0.4027 0.0066 -0.5261 -0.0090 0.0869 0.0032 20. (0.81074) LP ( 2) O 3 s( 0.10%)p99.99( 99.90%) 0.0000 0.0313 0.0007 -0.2150 -0.0007 0.0408 -0.0014 0.9752 0.0095 21. (0.00054) RY*( 1)Cu 1 s( 67.78%)p 0.39( 26.42%)d 0.09( 5.80%) 0.0000 -0.0348 0.8226 0.0000 0.1783 -0.1466 0.0000 -0.1778 0.2503 0.0000 -0.1933 -0.2815 0.0111 -0.0188 -0.0125 -0.0899 0.0209 0.1683 0.0062 0.0238 -0.0055 -0.1410 22. (0.00016) RY*( 2)Cu 1 s( 1.91%)p29.03( 55.56%)d22.22( 42.53%) 0.0000 -0.0479 0.1298 0.0000 0.2273 -0.2097 0.0000 -0.2194 0.1313 0.0000 -0.2811 0.5617 -0.0016 -0.1474 -0.0017 0.2281 0.0046 -0.4699 0.0003 -0.1104 -0.0067 0.3442 23. (0.00003) RY*( 3)Cu 1 s( 10.77%)p 7.86( 84.62%)d 0.43( 4.61%) 24. (0.00000) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 25. (0.00000) RY*( 5)Cu 1 s( 1.19%)p 1.77( 2.10%)d81.35( 96.71%) 26. (0.00000) RY*( 6)Cu 1 s( 0.02%)p99.99( 14.11%)d99.99( 85.88%) 27. (0.00000) RY*( 7)Cu 1 s( 0.04%)p99.99( 31.12%)d99.99( 68.84%) 28. (0.00000) RY*( 8)Cu 1 s( 0.06%)p17.38( 1.04%)d99.99( 98.90%) 29. (0.00000) RY*( 9)Cu 1 s( 1.53%)p 6.66( 10.21%)d57.55( 88.26%) 30. (0.00790) RY*( 1) C 2 s( 25.89%)p 2.86( 74.11%) 0.0000 -0.0868 0.5013 -0.0872 -0.5135 0.1152 0.6680 -0.0242 -0.0988 31. (0.00510) RY*( 2) C 2 s( 0.92%)p99.99( 99.08%) 0.0000 0.0004 0.0961 -0.0267 0.2186 0.0092 -0.0479 0.1036 -0.9639 32. (0.00101) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0246 0.7736 0.0196 0.6161 0.0046 0.1448 33. (0.00006) RY*( 4) C 2 s( 71.63%)p 0.40( 28.37%) 34. (0.00141) RY*( 1) O 3 s( 1.34%)p73.66( 98.66%) 0.0000 0.0010 0.1157 0.0018 0.1611 -0.0046 0.0279 0.0102 -0.9797 35. (0.00022) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0031 0.7740 -0.0025 0.6164 -0.0006 0.1448 36. (0.00012) RY*( 3) O 3 s( 24.02%)p 3.16( 75.98%) 0.0000 -0.0305 0.4892 0.0210 0.5227 -0.0274 -0.6855 0.0046 0.1244 37. (0.00002) RY*( 4) O 3 s( 74.58%)p 0.34( 25.42%) 38. (0.18218) BD*( 1)Cu 1 - C 2 ( 27.18%) 0.5213*Cu 1 s( 57.45%)p 0.39( 22.59%)d 0.35( 19.96%) 0.0000 -0.7579 -0.0109 0.0000 0.0938 -0.0085 0.0000 -0.2148 0.0048 0.0000 0.4126 0.0252 0.2387 0.0085 -0.2069 -0.0044 0.2786 0.0064 0.1069 0.0031 0.1028 0.0032 ( 72.82%) -0.8533* C 2 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0413 0.0170 -0.1238 -0.0266 -0.0755 0.0091 0.9826 0.1035 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 0.7736 -0.0246 0.6161 -0.0196 0.1448 -0.0046 ( 25.39%) -0.5039* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.7740 0.0031 0.6163 0.0025 0.1449 0.0006 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 -0.4849 -0.1490 -0.5286 0.0637 0.6712 -0.0850 -0.0325 0.0212 ( 29.11%) -0.5396* O 3 s( 44.62%)p 1.24( 55.38%) 0.0000 -0.6671 -0.0332 0.4380 -0.0212 -0.5836 0.0271 0.1424 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.4 23.8 45.2 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 89.1 308.4 6.3 101.4 126.8 4.4 15. LP*( 6)Cu 1 -- -- 37.3 297.5 -- -- -- -- 19. LP ( 1) O 3 -- -- 82.4 307.4 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.5 169.7 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.4 23.8 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 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.49 2.69 0.051 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.29 2.69 0.039 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 0.08797 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 0.99934 -0.11958 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 0.99978 -2.46704 38(g) 6. CR ( 3)Cu 1 0.99960 -2.46898 38(g) 7. CR ( 4)Cu 1 0.99961 -2.46685 38(g) 8. CR ( 1) C 2 0.99989 -9.87145 15(v),36(v) 9. CR ( 1) O 3 0.99993 -18.65169 30(v),15(r) 10. LP ( 1)Cu 1 1.00000 0.06337 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 0.11321 0.28327 23(g),16(g),38(g),22(g) 30(v),21(g) 16. LP*( 7)Cu 1 0.00166 0.69546 17. LP*( 8)Cu 1 0.00067 0.25829 18. LP ( 1) C 2 0.89634 -0.13553 15(v),23(v),16(v),22(v) 38(g),30(g) 19. LP ( 1) O 3 0.98524 -0.41274 30(v),15(r) 20. LP ( 2) O 3 0.81074 -0.02252 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00054 0.73517 22. RY*( 2)Cu 1 0.00016 1.06047 23. RY*( 3)Cu 1 0.00003 0.87148 24. RY*( 4)Cu 1 0.00000 0.39922 25. RY*( 5)Cu 1 0.00000 1.17856 26. RY*( 6)Cu 1 0.00000 1.12233 27. RY*( 7)Cu 1 0.00000 1.02093 28. RY*( 8)Cu 1 0.00000 1.16721 29. RY*( 9)Cu 1 0.00000 1.17051 30. RY*( 1) C 2 0.00790 0.70927 31. RY*( 2) C 2 0.00510 0.73574 32. RY*( 3) C 2 0.00101 0.62273 33. RY*( 4) C 2 0.00006 1.40361 34. RY*( 1) O 3 0.00141 1.08753 35. RY*( 2) O 3 0.00022 1.00063 36. RY*( 3) O 3 0.00012 1.19323 37. RY*( 4) O 3 0.00002 1.66705 38. BD*( 1)Cu 1 - C 2 0.18218 0.22401 15(g),23(g),21(g),34(v) 40(g) 39. BD*( 1) C 2 - O 3 0.02867 0.30466 40. BD*( 2) C 2 - O 3 0.00302 0.88486 ------------------------------- Total Lewis 21.65402 ( 98.4273%) Valence non-Lewis 0.32940 ( 1.4973%) 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 6 5 7 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 35 Sorting of NBOs: 27 22 34 26 28 29 25 36 33 37 Reordering of NBOs for storage: 9 8 4 6 5 7 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 35 Reordering of NBOs for storage: 27 22 34 26 28 29 25 36 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 Sat May 10 07:36:35 2008, MaxMem= 1468006400 cpu: 12.4 (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 Sat May 10 07:36:36 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 07:36:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 07:36:38 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.04020797D+00-4.16953650D+00 4.06548289D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001574730 0.003798198 -0.007582681 2 6 -0.037366355 0.046002393 0.003714707 3 8 0.038941085 -0.049800591 0.003867974 ------------------------------------------------------------------- Cartesian Forces: Max 0.049800591 RMS 0.029082517 Leave Link 716 at Sat May 10 07:36:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063199652 RMS 0.037154279 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15641 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15641 0.25000 1.13796 RFO step: Lambda=-4.23378487D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04069410 RMS(Int)= 0.00052212 Iteration 2 RMS(Cart)= 0.00069599 RMS(Int)= 0.00000023 Iteration 3 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 3.70228 0.00831 0.00000 0.05171 0.05171 3.75399 R2 2.23573 0.06320 0.00000 0.05533 0.05533 2.29106 A1 2.44685 -0.00884 0.00000 -0.03476 -0.03476 2.41208 Item Value Threshold Converged? Maximum Force 0.063200 0.000450 NO RMS Force 0.037154 0.000300 NO Maximum Displacement 0.037404 0.001800 NO RMS Displacement 0.040680 0.001200 NO Predicted change in Energy=-2.131592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 07:36:39 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 -2.204280 1.167091 -0.936839 2 6 0 -1.537285 -0.011809 0.516298 3 8 0 -0.800043 -0.966412 0.639042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.986528 0.000000 3 O 3.001187 1.212378 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): 196.3866530 3.7994045 3.7272942 Leave Link 202 at Sat May 10 07:36:39 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 78.1196869435 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:36:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:36:40 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:36:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 1.2828 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= -174.759091432941 Leave Link 401 at Sat May 10 07:36:41 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= -308.994776186342 DIIS: error= 8.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.994776186342 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=6.33D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.317875688683 Delta-E= 0.676900497659 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= -308.994776186342 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= -299.732160353395 Delta-E= 8.585715335288 Rises=F Damp=F DIIS: error= 6.29D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.994776186342 IErMin= 1 ErrMin= 8.54D-02 ErrMax= 6.29D-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 0.723D-01 Coeff: 0.613D+00 0.314D+00 0.723D-01 Gap= 0.016 Goal= None Shift= 0.000 Gap= -0.010 Goal= None Shift= 0.000 RMSDP=6.27D-02 MaxDP=1.20D+00 DE= 8.59D+00 OVMax= 9.85D-01 Cycle 4 Pass 1 IDiag 1: E= -309.013448174819 Delta-E= -9.281287821425 Rises=F Damp=F DIIS: error= 6.46D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.013448174819 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=2.75D-01 DE=-9.28D+00 OVMax= 4.09D-01 Cycle 5 Pass 1 IDiag 1: E= -309.140228469194 Delta-E= -0.126780294375 Rises=F Damp=F DIIS: error= 6.00D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.140228469194 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=2.05D-01 DE=-1.27D-01 OVMax= 2.63D-01 Cycle 6 Pass 1 IDiag 1: E= -309.289647571843 Delta-E= -0.149419102648 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.289647571843 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-02-0.129D-02-0.189D-01 0.962D+00 Coeff: 0.302D-02 0.601D-01-0.447D-02-0.129D-02-0.189D-01 0.962D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.88D-03 MaxDP=1.11D-01 DE=-1.49D-01 OVMax= 1.27D-01 Cycle 7 Pass 1 IDiag 1: E= -309.294940557955 Delta-E= -0.005292986112 Rises=F Damp=F DIIS: error= 6.07D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.294940557955 IErMin= 7 ErrMin= 6.07D-03 ErrMax= 6.07D-03 EMaxC= 1.00D+00 BMatC= 3.37D-03 BMatP= 2.00D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02 0.231D-01-0.320D-02-0.166D-01-0.266D-01 0.520D+00 Coeff-Com: 0.501D+00 Coeff: 0.268D-02 0.231D-01-0.320D-02-0.166D-01-0.266D-01 0.520D+00 Coeff: 0.501D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.20D-03 MaxDP=5.47D-02 DE=-5.29D-03 OVMax= 6.87D-02 Cycle 8 Pass 1 IDiag 1: E= -309.295945370646 Delta-E= -0.001004812691 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.295945370646 IErMin= 8 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D+00 BMatC= 1.90D-03 BMatP= 3.37D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.618D-02 0.168D-03-0.759D-02-0.897D-02 0.912D-01 Coeff-Com: 0.401D+00 0.518D+00 Coeff: -0.291D-03 0.618D-02 0.168D-03-0.759D-02-0.897D-02 0.912D-01 Coeff: 0.401D+00 0.518D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.69D-04 MaxDP=1.17D-02 DE=-1.00D-03 OVMax= 1.96D-02 Cycle 9 Pass 1 IDiag 1: E= -309.296810852526 Delta-E= -0.000865481880 Rises=F Damp=F DIIS: error= 7.75D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.296810852526 IErMin= 9 ErrMin= 7.75D-04 ErrMax= 7.75D-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: -0.354D-05-0.427D-03 0.841D-05 0.880D-03-0.193D-02-0.650D-01 Coeff-Com: 0.299D-01 0.369D-01 0.100D+01 Coeff: -0.354D-05-0.427D-03 0.841D-05 0.880D-03-0.193D-02-0.650D-01 Coeff: 0.299D-01 0.369D-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=3.76D-03 DE=-8.65D-04 OVMax= 4.95D-03 Cycle 10 Pass 1 IDiag 1: E= -309.296847656329 Delta-E= -0.000036803802 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.296847656329 IErMin=10 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D+00 BMatC= 9.05D-06 BMatP= 8.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.952D-05-0.723D-03 0.163D-04 0.241D-03 0.351D-02-0.101D-01 Coeff-Com: -0.405D-01-0.868D-01-0.397D-01 0.117D+01 Coeff: -0.952D-05-0.723D-03 0.163D-04 0.241D-03 0.351D-02-0.101D-01 Coeff: -0.405D-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=1.88D-04 MaxDP=2.51D-03 DE=-3.68D-05 OVMax= 5.36D-03 Cycle 11 Pass 1 IDiag 1: E= -309.296854039865 Delta-E= -0.000006383537 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.296854039865 IErMin=11 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D+00 BMatC= 3.55D-06 BMatP= 9.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-05-0.132D-03-0.106D-06 0.679D-04 0.871D-05 0.196D-01 Coeff-Com: -0.161D-01 0.598D-02-0.229D+00 0.618D-01 0.116D+01 Coeff: -0.611D-05-0.132D-03-0.106D-06 0.679D-04 0.871D-05 0.196D-01 Coeff: -0.161D-01 0.598D-02-0.229D+00 0.618D-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=1.70D-03 DE=-6.38D-06 OVMax= 4.03D-03 Cycle 12 Pass 1 IDiag 1: E= -309.296858140419 Delta-E= -0.000004100553 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.296858140419 IErMin=12 ErrMin= 5.16D-05 ErrMax= 5.16D-05 EMaxC= 1.00D+00 BMatC= 2.38D-07 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-06 0.514D-04 0.607D-06 0.124D-03-0.247D-03-0.393D-02 Coeff-Com: 0.228D-02 0.215D-02 0.464D-01-0.522D-01-0.324D+00 0.133D+01 Coeff: 0.807D-06 0.514D-04 0.607D-06 0.124D-03-0.247D-03-0.393D-02 Coeff: 0.228D-02 0.215D-02 0.464D-01-0.522D-01-0.324D+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= 3.17D-03 Cycle 13 Pass 1 IDiag 1: E= -309.296859896119 Delta-E= -0.000001755700 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.296859896119 IErMin=13 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D+00 BMatC= 1.27D-07 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-05 0.383D-04 0.966D-06 0.271D-04 0.356D-03-0.134D-01 Coeff-Com: 0.835D-02-0.886D-02 0.140D+00-0.473D-01-0.613D+00-0.764D+00 Coeff-Com: 0.230D+01 Coeff: 0.527D-05 0.383D-04 0.966D-06 0.271D-04 0.356D-03-0.134D-01 Coeff: 0.835D-02-0.886D-02 0.140D+00-0.473D-01-0.613D+00-0.764D+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=-1.76D-06 OVMax= 6.27D-03 Cycle 14 Pass 1 IDiag 1: E= -309.296863026614 Delta-E= -0.000003130495 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.296863026614 IErMin=14 ErrMin= 2.27D-05 ErrMax= 2.27D-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: -0.529D-05-0.995D-04-0.445D-05-0.583D-04 0.349D-03 0.693D-02 Coeff-Com: -0.232D-02-0.287D-03-0.661D-01 0.147D-01 0.577D+00-0.236D+01 Coeff-Com: 0.256D-01 0.281D+01 Coeff: -0.529D-05-0.995D-04-0.445D-05-0.583D-04 0.349D-03 0.693D-02 Coeff: -0.232D-02-0.287D-03-0.661D-01 0.147D-01 0.577D+00-0.236D+01 Coeff: 0.256D-01 0.281D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=6.31D-03 DE=-3.13D-06 OVMax= 1.57D-02 Cycle 15 Pass 1 IDiag 1: E= -309.296866821774 Delta-E= -0.000003795160 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.296866821774 IErMin=14 ErrMin= 2.27D-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: -0.250D-05-0.140D-04 0.175D-07 0.631D-04-0.141D-03 0.125D-02 Coeff-Com: -0.258D-02 0.283D-02-0.136D-01 0.317D-01-0.809D-01 0.537D+00 Coeff-Com: -0.292D+00-0.493D+00 0.131D+01 Coeff: -0.250D-05-0.140D-04 0.175D-07 0.631D-04-0.141D-03 0.125D-02 Coeff: -0.258D-02 0.283D-02-0.136D-01 0.317D-01-0.809D-01 0.537D+00 Coeff: -0.292D+00-0.493D+00 0.131D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.60D-05 MaxDP=1.11D-03 DE=-3.80D-06 OVMax= 2.70D-03 Cycle 16 Pass 1 IDiag 1: E= -309.296866988796 Delta-E= -0.000000167022 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.296866988796 IErMin=16 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D+00 BMatC= 1.69D-09 BMatP= 6.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-07 0.349D-05 0.631D-06 0.739D-05-0.268D-04-0.306D-03 Coeff-Com: -0.245D-03-0.748D-04 0.164D-02 0.509D-02-0.463D-01 0.183D+00 Coeff-Com: 0.621D-01-0.341D+00 0.506D-01 0.109D+01 Coeff: -0.919D-07 0.349D-05 0.631D-06 0.739D-05-0.268D-04-0.306D-03 Coeff: -0.245D-03-0.748D-04 0.164D-02 0.509D-02-0.463D-01 0.183D+00 Coeff: 0.621D-01-0.341D+00 0.506D-01 0.109D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.13D-04 DE=-1.67D-07 OVMax= 7.93D-04 Cycle 17 Pass 1 IDiag 1: E= -309.296866995701 Delta-E= -0.000000006905 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.296866995701 IErMin=17 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D+00 BMatC= 1.98D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-06-0.972D-07 0.135D-07-0.170D-05 0.396D-05 0.284D-04 Coeff-Com: 0.762D-04-0.158D-03-0.109D-03-0.134D-02 0.877D-02-0.179D-01 Coeff-Com: -0.153D-01 0.450D-01-0.693D-02-0.213D+00 0.120D+01 Coeff: -0.223D-06-0.972D-07 0.135D-07-0.170D-05 0.396D-05 0.284D-04 Coeff: 0.762D-04-0.158D-03-0.109D-03-0.134D-02 0.877D-02-0.179D-01 Coeff: -0.153D-01 0.450D-01-0.693D-02-0.213D+00 0.120D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=1.31D-05 DE=-6.91D-09 OVMax= 1.70D-05 Cycle 18 Pass 1 IDiag 1: E= -309.296866995856 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -309.296866995856 IErMin=18 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D+00 BMatC= 1.80D-12 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-06-0.203D-06-0.197D-07-0.829D-07 0.964D-06 0.165D-04 Coeff-Com: 0.273D-05 0.653D-04-0.125D-03-0.580D-04 0.168D-02-0.105D-01 Coeff-Com: 0.541D-03 0.151D-01-0.529D-02-0.183D-01-0.349D+00 0.137D+01 Coeff: 0.118D-06-0.203D-06-0.197D-07-0.829D-07 0.964D-06 0.165D-04 Coeff: 0.273D-05 0.653D-04-0.125D-03-0.580D-04 0.168D-02-0.105D-01 Coeff: 0.541D-03 0.151D-01-0.529D-02-0.183D-01-0.349D+00 0.137D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=1.14D-05 DE=-1.55D-10 OVMax= 2.57D-05 Cycle 19 Pass 1 IDiag 1: E= -309.296866995872 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -309.296866995872 IErMin=19 ErrMin= 7.96D-08 ErrMax= 7.96D-08 EMaxC= 1.00D+00 BMatC= 1.42D-12 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-07-0.317D-07-0.306D-08 0.120D-06-0.611D-06 0.263D-05 Coeff-Com: -0.131D-04 0.130D-04-0.635D-04 0.187D-03-0.803D-03 0.294D-02 Coeff-Com: 0.216D-02-0.784D-02-0.267D-03 0.300D-01-0.288D-01-0.385D+00 Coeff-Com: 0.139D+01 Coeff: -0.187D-07-0.317D-07-0.306D-08 0.120D-06-0.611D-06 0.263D-05 Coeff: -0.131D-04 0.130D-04-0.635D-04 0.187D-03-0.803D-03 0.294D-02 Coeff: 0.216D-02-0.784D-02-0.267D-03 0.300D-01-0.288D-01-0.385D+00 Coeff: 0.139D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=4.16D-06 DE=-1.59D-11 OVMax= 4.40D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.296866995875 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.296866995875 IErMin=20 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D+00 BMatC= 6.59D-14 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-08-0.160D-07 0.360D-08 0.387D-07-0.657D-07-0.941D-07 Coeff-Com: 0.190D-05-0.105D-04 0.263D-04-0.613D-04 0.144D-03-0.898D-04 Coeff-Com: -0.637D-03 0.929D-03 0.720D-03-0.660D-02 0.332D-01-0.322D-02 Coeff-Com: -0.409D+00 0.138D+01 Coeff: -0.202D-08-0.160D-07 0.360D-08 0.387D-07-0.657D-07-0.941D-07 Coeff: 0.190D-05-0.105D-04 0.263D-04-0.613D-04 0.144D-03-0.898D-04 Coeff: -0.637D-03 0.929D-03 0.720D-03-0.660D-02 0.332D-01-0.322D-02 Coeff: -0.409D+00 0.138D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.97D-06 DE=-2.96D-12 OVMax= 3.52D-06 Cycle 21 Pass 1 IDiag 1: E= -309.296866995876 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.296866995876 IErMin=20 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D+00 BMatC= 1.89D-14 BMatP= 6.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.61D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.10D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.15D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.20D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.169D-05 0.809D-05-0.208D-04 0.394D-04-0.690D-04 0.207D-03 Coeff-Com: 0.304D-03-0.527D-03-0.460D-03 0.404D-02-0.243D-01 0.483D-01 Coeff-Com: 0.105D+00-0.108D+01 0.195D+01 Coeff: -0.169D-05 0.809D-05-0.208D-04 0.394D-04-0.690D-04 0.207D-03 Coeff: 0.304D-03-0.527D-03-0.460D-03 0.404D-02-0.243D-01 0.483D-01 Coeff: 0.105D+00-0.108D+01 0.195D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.26D-06 DE=-5.68D-13 OVMax= 3.95D-06 Cycle 22 Pass 1 IDiag 1: E= -309.296866995876 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.46D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.296866995876 IErMin=16 ErrMin= 9.46D-09 ErrMax= 9.46D-09 EMaxC= 1.00D+00 BMatC= 1.17D-14 BMatP= 1.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.73D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.768D-06 0.224D-05-0.647D-05 0.974D-06 0.354D-04-0.123D-03 Coeff-Com: -0.983D-05 0.310D-03-0.514D-03-0.952D-03-0.136D-01 0.934D-01 Coeff-Com: -0.632D-01-0.841D+00 0.183D+01 Coeff: 0.768D-06 0.224D-05-0.647D-05 0.974D-06 0.354D-04-0.123D-03 Coeff: -0.983D-05 0.310D-03-0.514D-03-0.952D-03-0.136D-01 0.934D-01 Coeff: -0.632D-01-0.841D+00 0.183D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=2.88D-06 DE=-5.68D-13 OVMax= 3.78D-06 Cycle 23 Pass 1 IDiag 1: E= -309.296866995877 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.82D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.296866995877 IErMin=16 ErrMin= 5.82D-09 ErrMax= 5.82D-09 EMaxC= 1.00D+00 BMatC= 3.06D-15 BMatP= 1.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.76D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.732D-06 0.554D-05-0.356D-04 0.123D-04 0.766D-04-0.164D-03 Coeff-Com: 0.460D-04 0.490D-03-0.163D-02-0.120D-01 0.487D-01 0.119D+00 Coeff-Com: -0.555D+00 0.183D+00 0.122D+01 Coeff: 0.732D-06 0.554D-05-0.356D-04 0.123D-04 0.766D-04-0.164D-03 Coeff: 0.460D-04 0.490D-03-0.163D-02-0.120D-01 0.487D-01 0.119D+00 Coeff: -0.555D+00 0.183D+00 0.122D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-08 MaxDP=1.85D-06 DE=-3.41D-13 OVMax= 2.30D-06 Cycle 24 Pass 1 IDiag 1: E= -309.296866995877 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.36D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.296866995877 IErMin=16 ErrMin= 3.36D-09 ErrMax= 3.36D-09 EMaxC= 1.00D+00 BMatC= 1.26D-15 BMatP= 3.06D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.05D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.416D-05-0.325D-05-0.682D-04 0.412D-04 0.122D-03-0.925D-04 Coeff-Com: -0.213D-03-0.106D-02 0.183D-01-0.817D-01 0.696D-01 0.570D+00 Coeff-Com: -0.120D+01-0.277D+00 0.190D+01 Coeff: 0.416D-05-0.325D-05-0.682D-04 0.412D-04 0.122D-03-0.925D-04 Coeff: -0.213D-03-0.106D-02 0.183D-01-0.817D-01 0.696D-01 0.570D+00 Coeff: -0.120D+01-0.277D+00 0.190D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=2.01D-06 DE= 1.14D-13 OVMax= 2.48D-06 Cycle 25 Pass 1 IDiag 1: E= -309.296866995877 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -309.296866995877 IErMin=16 ErrMin= 2.05D-09 ErrMax= 2.05D-09 EMaxC= 1.00D+00 BMatC= 1.04D-15 BMatP= 1.26D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.01D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.366D-05 0.647D-04-0.656D-04 0.105D-04 0.831D-04-0.318D-03 Coeff-Com: 0.103D-02 0.537D-02-0.325D-01 0.142D-01 0.196D+00-0.322D+00 Coeff-Com: -0.186D+00 0.360D+00 0.964D+00 Coeff: -0.366D-05 0.647D-04-0.656D-04 0.105D-04 0.831D-04-0.318D-03 Coeff: 0.103D-02 0.537D-02-0.325D-01 0.142D-01 0.196D+00-0.322D+00 Coeff: -0.186D+00 0.360D+00 0.964D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=4.80D-07 DE= 0.00D+00 OVMax= 6.17D-07 Cycle 26 Pass 1 IDiag 1: E= -309.296866995877 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.05D-09 at cycle 26 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -309.296866995877 IErMin=16 ErrMin= 1.05D-09 ErrMax= 1.05D-09 EMaxC= 1.00D+00 BMatC= 2.78D-16 BMatP= 1.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.59D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.660D-05-0.474D-04 0.296D-04 0.924D-04-0.171D-03-0.604D-03 Coeff-Com: -0.188D-02 0.157D-01 0.547D-02-0.179D+00 0.303D+00 0.548D-01 Coeff-Com: -0.466D+00 0.236D+00 0.103D+01 Coeff: 0.660D-05-0.474D-04 0.296D-04 0.924D-04-0.171D-03-0.604D-03 Coeff: -0.188D-02 0.157D-01 0.547D-02-0.179D+00 0.303D+00 0.548D-01 Coeff: -0.466D+00 0.236D+00 0.103D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=1.79D-07 DE=-1.14D-13 OVMax= 2.26D-07 SCF Done: E(UB+HF-LYP) = -309.296866996 A.U. after 26 cycles Convg = 0.6057D-08 -V/T = 2.2883 S**2 = 0.7532 KE= 2.400883931182D+02 PE=-9.140117343548D+02 EE= 2.865067872971D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Leave Link 502 at Sat May 10 07:36:43 2008, MaxMem= 1468006400 cpu: 9.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 07:36:44 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 Sat May 10 07:36:45 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 Sat May 10 07:36:46 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.96554082D+00-4.04535217D+00 3.93679089D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000357519 0.001562625 -0.004680486 2 6 -0.010843966 0.012100576 0.006375312 3 8 0.011201485 -0.013663202 -0.001694826 ------------------------------------------------------------------- Cartesian Forces: Max 0.013663202 RMS 0.008460139 Leave Link 716 at Sat May 10 07:36:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017393499 RMS 0.011354667 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 0.14617 R2 -0.05754 0.95482 A1 0.01558 0.11650 0.23228 Eigenvalues --- 0.13513 0.22143 0.97671 RFO step: Lambda=-5.03110694D-04. Quartic linear search produced a step of 0.63493. Iteration 1 RMS(Cart)= 0.04719504 RMS(Int)= 0.00123621 Iteration 2 RMS(Cart)= 0.00147588 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75399 0.00447 0.03283 0.03097 0.06381 3.81780 R2 2.29106 0.01739 0.03513 -0.00332 0.03181 2.32288 A1 2.41208 -0.00801 -0.02207 -0.03864 -0.06071 2.35137 Item Value Threshold Converged? Maximum Force 0.017393 0.000450 NO RMS Force 0.011355 0.000300 NO Maximum Displacement 0.062303 0.001800 NO RMS Displacement 0.047511 0.001200 NO Predicted change in Energy=-5.187430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 07:36:47 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 -2.203851 1.170703 -0.954503 2 6 0 -1.546769 -0.007643 0.549267 3 8 0 -0.790986 -0.974190 0.623737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.020293 0.000000 3 O 3.014564 1.229213 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): 164.4988193 3.7541783 3.6704124 Leave Link 202 at Sat May 10 07:36:47 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 77.2062755242 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:36:47 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:36:48 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:36:48 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= -174.601730525626 Leave Link 401 at Sat May 10 07:36:49 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= -309.295996832057 DIIS: error= 5.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.295996832057 IErMin= 1 ErrMin= 5.51D-03 ErrMax= 5.51D-03 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-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=1.70D-03 MaxDP=1.48D-02 OVMax= 1.90D-02 Cycle 2 Pass 1 IDiag 1: E= -309.296385294750 Delta-E= -0.000388462693 Rises=F Damp=T DIIS: error= 4.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.296385294750 IErMin= 2 ErrMin= 4.14D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-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=1.36D-03 MaxDP=1.16D-02 DE=-3.88D-04 OVMax= 9.90D-03 Cycle 3 Pass 1 IDiag 1: E= -309.297342347927 Delta-E= -0.000957053177 Rises=F Damp=F DIIS: error= 3.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.297342347927 IErMin= 3 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 1.55D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: -0.219D+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=5.12D-04 MaxDP=4.28D-03 DE=-9.57D-04 OVMax= 5.52D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297619057518 Delta-E= -0.000276709591 Rises=F Damp=F DIIS: error= 8.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297619057518 IErMin= 4 ErrMin= 8.26D-04 ErrMax= 8.26D-04 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 1.54D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.26D-03 Coeff-Com: -0.675D+00 0.884D+00 0.221D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.966D-01 0.903D+00 Coeff: -0.670D+00 0.877D+00 0.220D+00 0.573D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=2.82D-03 DE=-2.77D-04 OVMax= 6.83D-03 Cycle 5 Pass 1 IDiag 1: E= -309.297614694191 Delta-E= 0.000004363326 Rises=F Damp=F DIIS: error= 6.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.297619057518 IErMin= 5 ErrMin= 6.29D-04 ErrMax= 6.29D-04 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.54D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-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 0.380D+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=2.17D-04 MaxDP=3.85D-03 DE= 4.36D-06 OVMax= 5.44D-03 Cycle 6 Pass 1 IDiag 1: E= -309.297643998193 Delta-E= -0.000029304001 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297643998193 IErMin= 6 ErrMin= 7.31D-05 ErrMax= 7.31D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 6.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-01 0.911D-01 0.675D-01 0.300D+00 0.166D+00 0.450D+00 Coeff: -0.731D-01 0.911D-01 0.675D-01 0.300D+00 0.166D+00 0.450D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=5.55D-04 DE=-2.93D-05 OVMax= 1.08D-03 Cycle 7 Pass 1 IDiag 1: E= -309.297644245438 Delta-E= -0.000000247245 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297644245438 IErMin= 6 ErrMin= 7.31D-05 ErrMax= 8.11D-05 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-01-0.819D-01-0.101D-01 0.206D-01-0.461D-02 0.426D+00 Coeff-Com: 0.588D+00 Coeff: 0.627D-01-0.819D-01-0.101D-01 0.206D-01-0.461D-02 0.426D+00 Coeff: 0.588D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=8.18D-04 DE=-2.47D-07 OVMax= 1.21D-03 Cycle 8 Pass 1 IDiag 1: E= -309.297644662070 Delta-E= -0.000000416632 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297644662070 IErMin= 8 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.225D-01-0.727D-02-0.365D-01-0.107D-01-0.355D-01 Coeff-Com: -0.351D-01 0.113D+01 Coeff: 0.177D-01-0.225D-01-0.727D-02-0.365D-01-0.107D-01-0.355D-01 Coeff: -0.351D-01 0.113D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=7.18D-04 DE=-4.17D-07 OVMax= 9.73D-04 Cycle 9 Pass 1 IDiag 1: E= -309.297644752344 Delta-E= -0.000000090274 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297644752344 IErMin= 8 ErrMin= 1.16D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.212D-01 0.325D-02 0.864D-02 0.220D-01-0.193D+00 Coeff-Com: -0.749D-01-0.137D+00 0.137D+01 Coeff: -0.164D-01 0.212D-01 0.325D-02 0.864D-02 0.220D-01-0.193D+00 Coeff: -0.749D-01-0.137D+00 0.137D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.97D-04 DE=-9.03D-08 OVMax= 5.62D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297644802658 Delta-E= -0.000000050314 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297644802658 IErMin=10 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 6.33D-10 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.244D-02 0.173D-02 0.719D-02 0.745D-03 0.279D-01 Coeff-Com: 0.121D-01-0.199D+00-0.187D+00 0.134D+01 Coeff: -0.193D-02 0.244D-02 0.173D-02 0.719D-02 0.745D-03 0.279D-01 Coeff: 0.121D-01-0.199D+00-0.187D+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=1.89D-04 DE=-5.03D-08 OVMax= 2.65D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297644808318 Delta-E= -0.000000005661 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297644808318 IErMin=11 ErrMin= 9.25D-07 ErrMax= 9.25D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 6.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.212D-02-0.665D-03-0.252D-02-0.127D-02 0.597D-02 Coeff-Com: 0.200D-02 0.486D-01-0.404D-01-0.268D+00 0.126D+01 Coeff: 0.164D-02-0.212D-02-0.665D-03-0.252D-02-0.127D-02 0.597D-02 Coeff: 0.200D-02 0.486D-01-0.404D-01-0.268D+00 0.126D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.89D-05 DE=-5.66D-09 OVMax= 7.35D-05 Cycle 12 Pass 1 IDiag 1: E= -309.297644809486 Delta-E= -0.000000001167 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297644809486 IErMin=12 ErrMin= 8.71D-07 ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 8.46D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.242D-02 0.318D-03 0.114D-02 0.744D-03-0.140D-01 Coeff-Com: -0.468D-02-0.173D-01 0.108D+00 0.317D-01-0.190D+01 0.280D+01 Coeff: -0.186D-02 0.242D-02 0.318D-03 0.114D-02 0.744D-03-0.140D-01 Coeff: -0.468D-02-0.173D-01 0.108D+00 0.317D-01-0.190D+01 0.280D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=6.14D-05 DE=-1.17D-09 OVMax= 1.54D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297644811434 Delta-E= -0.000000001948 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297644811434 IErMin=13 ErrMin= 6.04D-07 ErrMax= 6.04D-07 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 8.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.248D-02 0.844D-03 0.254D-02 0.136D-02-0.720D-02 Coeff-Com: -0.136D-02-0.680D-01 0.541D-01 0.350D+00-0.128D+01-0.856D+00 Coeff-Com: 0.280D+01 Coeff: -0.193D-02 0.248D-02 0.844D-03 0.254D-02 0.136D-02-0.720D-02 Coeff: -0.136D-02-0.680D-01 0.541D-01 0.350D+00-0.128D+01-0.856D+00 Coeff: 0.280D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.30D-04 DE=-1.95D-09 OVMax= 3.21D-04 Cycle 14 Pass 1 IDiag 1: E= -309.297644813627 Delta-E= -0.000000002193 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297644813627 IErMin=14 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.632D-03-0.684D-04-0.283D-04-0.269D-03 0.531D-02 Coeff-Com: 0.635D-03-0.287D-02-0.364D-01 0.225D-01 0.653D+00-0.115D+01 Coeff-Com: 0.350D+00 0.116D+01 Coeff: 0.484D-03-0.632D-03-0.684D-04-0.283D-04-0.269D-03 0.531D-02 Coeff: 0.635D-03-0.287D-02-0.364D-01 0.225D-01 0.653D+00-0.115D+01 Coeff: 0.350D+00 0.116D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=3.40D-05 DE=-2.19D-09 OVMax= 8.65D-05 Cycle 15 Pass 1 IDiag 1: E= -309.297644813784 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297644813784 IErMin=15 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.458D-03-0.155D-03-0.541D-03-0.210D-03 0.761D-03 Coeff-Com: -0.116D-03 0.167D-01-0.597D-02-0.794D-01 0.174D+00 0.338D+00 Coeff-Com: -0.630D+00-0.151D+00 0.134D+01 Coeff: 0.356D-03-0.458D-03-0.155D-03-0.541D-03-0.210D-03 0.761D-03 Coeff: -0.116D-03 0.167D-01-0.597D-02-0.794D-01 0.174D+00 0.338D+00 Coeff: -0.630D+00-0.151D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=7.77D-06 DE=-1.57D-10 OVMax= 1.98D-05 Cycle 16 Pass 1 IDiag 1: E= -309.297644813796 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297644813796 IErMin=16 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.194D-03 0.406D-04 0.114D-03 0.123D-03-0.113D-02 Coeff-Com: 0.193D-03-0.403D-02 0.692D-02 0.167D-01-0.161D+00 0.149D+00 Coeff-Com: 0.692D-01-0.171D+00-0.343D+00 0.144D+01 Coeff: -0.149D-03 0.194D-03 0.406D-04 0.114D-03 0.123D-03-0.113D-02 Coeff: 0.193D-03-0.403D-02 0.692D-02 0.167D-01-0.161D+00 0.149D+00 Coeff: 0.692D-01-0.171D+00-0.343D+00 0.144D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.72D-06 DE=-1.20D-11 OVMax= 3.62D-06 Cycle 17 Pass 1 IDiag 1: E= -309.297644813798 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.27D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297644813798 IErMin=17 ErrMin= 9.27D-09 ErrMax= 9.27D-09 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.97D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.454D-06 0.261D-05 0.238D-04-0.150D-04 0.198D-03-0.509D-04 Coeff-Com: -0.154D-03-0.115D-02 0.112D-02 0.336D-01-0.639D-01 0.148D-01 Coeff-Com: 0.871D-01-0.216D-02-0.482D+00 0.141D+01 Coeff: -0.454D-06 0.261D-05 0.238D-04-0.150D-04 0.198D-03-0.509D-04 Coeff: -0.154D-03-0.115D-02 0.112D-02 0.336D-01-0.639D-01 0.148D-01 Coeff: 0.871D-01-0.216D-02-0.482D+00 0.141D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=1.27D-06 DE=-1.42D-12 OVMax= 1.47D-06 Cycle 18 Pass 1 IDiag 1: E= -309.297644813798 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.68D-09 at cycle 18 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297644813798 IErMin=17 ErrMin= 5.68D-09 ErrMax= 5.68D-09 EMaxC= 1.00D-01 BMatC= 2.37D-15 BMatP= 1.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.51D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.41D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.689D-05 0.709D-05-0.720D-04 0.834D-05 0.839D-04 0.319D-03 Coeff-Com: -0.475D-03-0.100D-01 0.200D-01-0.444D-02-0.338D-01 0.133D-01 Coeff-Com: 0.156D+00-0.655D+00 0.151D+01 Coeff: -0.689D-05 0.709D-05-0.720D-04 0.834D-05 0.839D-04 0.319D-03 Coeff: -0.475D-03-0.100D-01 0.200D-01-0.444D-02-0.338D-01 0.133D-01 Coeff: 0.156D+00-0.655D+00 0.151D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=9.45D-07 DE=-2.84D-13 OVMax= 1.16D-06 Cycle 19 Pass 1 IDiag 1: E= -309.297644813798 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.39D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297644813798 IErMin=16 ErrMin= 4.39D-09 ErrMax= 4.39D-09 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 2.37D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.35D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.483D-05 0.359D-04-0.539D-05-0.126D-03 0.748D-04 0.495D-03 Coeff-Com: -0.454D-03-0.227D-02 0.190D-02 0.688D-02-0.141D-01-0.294D-02 Coeff-Com: 0.255D+00-0.208D+01 0.284D+01 Coeff: 0.483D-05 0.359D-04-0.539D-05-0.126D-03 0.748D-04 0.495D-03 Coeff: -0.454D-03-0.227D-02 0.190D-02 0.688D-02-0.141D-01-0.294D-02 Coeff: 0.255D+00-0.208D+01 0.284D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.79D-06 DE=-1.71D-13 OVMax= 2.10D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.297644813798 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.297644813798 IErMin=16 ErrMin= 2.08D-09 ErrMax= 2.08D-09 EMaxC= 1.00D-01 BMatC= 3.42D-16 BMatP= 1.41D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.25D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.238D-04 0.111D-04-0.153D-04 0.677D-04-0.335D-03 0.890D-03 Coeff-Com: -0.582D-03-0.171D-03 0.207D-02-0.493D-03-0.159D-01 0.772D-02 Coeff-Com: 0.683D+00-0.169D+01 0.202D+01 Coeff: -0.238D-04 0.111D-04-0.153D-04 0.677D-04-0.335D-03 0.890D-03 Coeff: -0.582D-03-0.171D-03 0.207D-02-0.493D-03-0.159D-01 0.772D-02 Coeff: 0.683D+00-0.169D+01 0.202D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=1.17D-06 DE= 2.27D-13 OVMax= 1.47D-06 Cycle 21 Pass 1 IDiag 1: E= -309.297644813798 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.43D-10 at cycle 21 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -309.297644813798 IErMin=16 ErrMin= 4.43D-10 ErrMax= 4.43D-10 EMaxC= 1.00D-01 BMatC= 4.76D-17 BMatP= 3.42D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.17D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.457D-05 0.146D-05-0.234D-04-0.605D-04 0.699D-03-0.437D-03 Coeff-Com: -0.538D-03 0.856D-03 0.104D-02-0.399D-02-0.335D-01 0.352D+00 Coeff-Com: -0.502D+00 0.794D-03 0.119D+01 Coeff: 0.457D-05 0.146D-05-0.234D-04-0.605D-04 0.699D-03-0.437D-03 Coeff: -0.538D-03 0.856D-03 0.104D-02-0.399D-02-0.335D-01 0.352D+00 Coeff: -0.502D+00 0.794D-03 0.119D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.67D-09 MaxDP=2.94D-07 DE= 1.14D-13 OVMax= 3.62D-07 SCF Done: E(UB+HF-LYP) = -309.297644814 A.U. after 21 cycles Convg = 0.9672D-08 -V/T = 2.2885 S**2 = 0.7526 KE= 2.400496908804D+02 PE=-9.123268559458D+02 EE= 2.857732447274D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7526, after 0.7500 Leave Link 502 at Sat May 10 07:36:51 2008, MaxMem= 1468006400 cpu: 7.8 (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 Sat May 10 07:36:52 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 Sat May 10 07:36:52 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 Sat May 10 07:36:54 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.90463131D+00-3.94329044D+00 3.82875383D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000335534 -0.000005188 -0.001900906 2 6 0.002465979 -0.004110878 0.004495761 3 8 -0.002801513 0.004116065 -0.002594855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004495761 RMS 0.002952250 Leave Link 716 at Sat May 10 07:36:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393133 RMS 0.004355787 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= 1.50D+00 RLast= 9.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.13027 R2 -0.08129 1.26450 A1 0.04205 0.20650 0.19559 Eigenvalues --- 0.08320 0.19972 1.30745 RFO step: Lambda=-1.58925888D-04. Quartic linear search produced a step of 0.24455. Iteration 1 RMS(Cart)= 0.02672635 RMS(Int)= 0.00047288 Iteration 2 RMS(Cart)= 0.00047647 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 3.81780 0.00130 0.01560 0.00971 0.02531 3.84311 R2 2.32288 -0.00511 0.00778 -0.00402 0.00376 2.32663 A1 2.35137 -0.00539 -0.01485 -0.02268 -0.03752 2.31385 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.004356 0.000300 NO Maximum Displacement 0.035691 0.001800 NO RMS Displacement 0.026888 0.001200 NO Predicted change in Energy=-1.045084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 07:36:54 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 -2.200179 1.167560 -0.960755 2 6 0 -1.551509 -0.006128 0.568154 3 8 0 -0.789919 -0.972562 0.611103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.033686 0.000000 3 O 3.006608 1.231201 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): 150.2302694 3.7642687 3.6722543 Leave Link 202 at Sat May 10 07:36:55 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 77.0468622334 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:36:55 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:36:56 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:36:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -174.570670649821 Leave Link 401 at Sat May 10 07:36:56 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= -309.297282105555 DIIS: error= 2.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297282105555 IErMin= 1 ErrMin= 2.77D-03 ErrMax= 2.77D-03 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.77D-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=9.12D-04 MaxDP=8.82D-03 OVMax= 1.03D-02 Cycle 2 Pass 1 IDiag 1: E= -309.297402448649 Delta-E= -0.000120343094 Rises=F Damp=T DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297402448649 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-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=8.42D-04 MaxDP=1.14D-02 DE=-1.20D-04 OVMax= 1.32D-02 Cycle 3 Pass 1 IDiag 1: E= -309.297744593400 Delta-E= -0.000342144751 Rises=F Damp=F DIIS: error= 7.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.297744593400 IErMin= 3 ErrMin= 7.68D-04 ErrMax= 7.68D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 4.51D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-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 0.313D+01 0.275D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=5.33D-03 DE=-3.42D-04 OVMax= 7.74D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297802319145 Delta-E= -0.000057725745 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297802319145 IErMin= 4 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 8.10D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.119D+01 0.154D+01 0.159D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.291D-01 0.971D+00 Coeff: -0.119D+01 0.154D+01 0.159D+00 0.490D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.36D-03 DE=-5.77D-05 OVMax= 3.42D-03 Cycle 5 Pass 1 IDiag 1: E= -309.297802054673 Delta-E= 0.000000264472 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.297802319145 IErMin= 4 ErrMin= 1.97D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 8.10D-06 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.251D+00 0.322D+00 0.524D-01 0.520D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.513D+00 0.487D+00 Coeff: -0.971D-01 0.125D+00 0.203D-01 0.516D+00 0.436D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=5.95D-04 DE= 2.64D-07 OVMax= 1.73D-03 Cycle 6 Pass 1 IDiag 1: E= -309.297805918519 Delta-E= -0.000003863846 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297805918519 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 8.10D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.645D-01-0.844D-01-0.327D-01 0.170D+00 0.288D+00 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.242D-01 0.976D+00 Coeff: 0.644D-01-0.843D-01-0.326D-01 0.170D+00 0.288D+00 0.595D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=5.30D-04 DE=-3.86D-06 OVMax= 8.36D-04 Cycle 7 Pass 1 IDiag 1: E= -309.297806381854 Delta-E= -0.000000463335 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297806381854 IErMin= 7 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D+00-0.171D+00-0.446D-01 0.139D-01 0.146D+00 0.502D+00 Coeff-Com: 0.422D+00 Coeff: 0.132D+00-0.171D+00-0.446D-01 0.139D-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=2.48D-05 MaxDP=4.99D-04 DE=-4.63D-07 OVMax= 7.09D-04 Cycle 8 Pass 1 IDiag 1: E= -309.297806526386 Delta-E= -0.000000144532 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297806526386 IErMin= 8 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.245D-01-0.481D-02-0.683D-01-0.122D+00-0.151D+00 Coeff-Com: 0.854D-01 0.127D+01 Coeff: 0.193D-01-0.245D-01-0.481D-02-0.683D-01-0.122D+00-0.151D+00 Coeff: 0.854D-01 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=9.26D-04 DE=-1.45D-07 OVMax= 1.29D-03 Cycle 9 Pass 1 IDiag 1: E= -309.297806647196 Delta-E= -0.000000120810 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297806647196 IErMin= 9 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.403D-01 0.258D-03 0.301D-01-0.276D-01-0.117D+00 Coeff-Com: -0.354D-01-0.206D+00 0.135D+01 Coeff: -0.311D-01 0.403D-01 0.258D-03 0.301D-01-0.276D-01-0.117D+00 Coeff: -0.354D-01-0.206D+00 0.135D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.37D-04 DE=-1.21D-07 OVMax= 5.65D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297806686117 Delta-E= -0.000000038921 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297806686117 IErMin=10 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.185D-03 0.239D-02 0.482D-02 0.195D-01 0.361D-01 Coeff-Com: -0.296D-01-0.134D+00-0.122D+00 0.122D+01 Coeff: 0.108D-03-0.185D-03 0.239D-02 0.482D-02 0.195D-01 0.361D-01 Coeff: -0.296D-01-0.134D+00-0.122D+00 0.122D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=1.28D-04 DE=-3.89D-08 OVMax= 2.26D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297806697651 Delta-E= -0.000000011534 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297806697651 IErMin=11 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01-0.218D-01-0.477D-02-0.198D-01-0.138D-01 0.120D-02 Coeff-Com: 0.693D-01 0.293D+00-0.526D+00-0.183D+01 0.304D+01 Coeff: 0.168D-01-0.218D-01-0.477D-02-0.198D-01-0.138D-01 0.120D-02 Coeff: 0.693D-01 0.293D+00-0.526D+00-0.183D+01 0.304D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.19D-04 DE=-1.15D-08 OVMax= 5.36D-04 Cycle 12 Pass 1 IDiag 1: E= -309.297806717395 Delta-E= -0.000000019743 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297806717395 IErMin=12 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.408D-02-0.537D-03-0.161D-02-0.167D-01-0.247D-01 Coeff-Com: 0.183D-01 0.941D-01 0.169D+00-0.896D+00-0.509D+00 0.217D+01 Coeff: -0.311D-02 0.408D-02-0.537D-03-0.161D-02-0.167D-01-0.247D-01 Coeff: 0.183D-01 0.941D-01 0.169D+00-0.896D+00-0.509D+00 0.217D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=2.78D-04 DE=-1.97D-08 OVMax= 7.04D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297806730854 Delta-E= -0.000000013459 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297806730854 IErMin=13 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.819D-02 0.139D-02 0.457D-02 0.239D-02-0.955D-02 Coeff-Com: -0.182D-01-0.846D-01 0.227D+00 0.339D+00-0.106D+01 0.565D+00 Coeff-Com: 0.103D+01 Coeff: -0.632D-02 0.819D-02 0.139D-02 0.457D-02 0.239D-02-0.955D-02 Coeff: -0.182D-01-0.846D-01 0.227D+00 0.339D+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=7.77D-06 MaxDP=9.35D-05 DE=-1.35D-08 OVMax= 2.26D-04 Cycle 14 Pass 1 IDiag 1: E= -309.297806732096 Delta-E= -0.000000001243 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297806732096 IErMin=14 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 7.01D-12 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.131D-02-0.200D-03-0.123D-03 0.734D-03 0.448D-02 Coeff-Com: -0.209D-03 0.118D-02-0.376D-01 0.337D-01 0.163D+00-0.239D+00 Coeff-Com: -0.199D+00 0.127D+01 Coeff: 0.101D-02-0.131D-02-0.200D-03-0.123D-03 0.734D-03 0.448D-02 Coeff: -0.209D-03 0.118D-02-0.376D-01 0.337D-01 0.163D+00-0.239D+00 Coeff: -0.199D+00 0.127D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.58D-05 DE=-1.24D-09 OVMax= 4.06D-05 Cycle 15 Pass 1 IDiag 1: E= -309.297806732156 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297806732156 IErMin=15 ErrMin= 9.91D-08 ErrMax= 9.91D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 7.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.132D-02-0.205D-03-0.871D-03-0.485D-03 0.566D-03 Coeff-Com: 0.369D-02 0.172D-01-0.372D-01-0.774D-01 0.162D+00-0.381D-01 Coeff-Com: -0.159D+00-0.420D+00 0.155D+01 Coeff: 0.102D-02-0.132D-02-0.205D-03-0.871D-03-0.485D-03 0.566D-03 Coeff: 0.369D-02 0.172D-01-0.372D-01-0.774D-01 0.162D+00-0.381D-01 Coeff: -0.159D+00-0.420D+00 0.155D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.54D-07 MaxDP=6.49D-06 DE=-5.95D-11 OVMax= 1.78D-05 Cycle 16 Pass 1 IDiag 1: E= -309.297806732167 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297806732167 IErMin=16 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.295D-03 0.378D-04 0.155D-03 0.142D-05-0.498D-03 Coeff-Com: -0.553D-03-0.284D-02 0.879D-02 0.108D-01-0.415D-01 0.234D-01 Coeff-Com: 0.584D-01-0.723D-01-0.231D+00 0.125D+01 Coeff: -0.227D-03 0.295D-03 0.378D-04 0.155D-03 0.142D-05-0.498D-03 Coeff: -0.553D-03-0.284D-02 0.879D-02 0.108D-01-0.415D-01 0.234D-01 Coeff: 0.584D-01-0.723D-01-0.231D+00 0.125D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=1.39D-06 DE=-1.06D-11 OVMax= 3.04D-06 Cycle 17 Pass 1 IDiag 1: E= -309.297806732167 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.09D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297806732167 IErMin=17 ErrMin= 4.09D-09 ErrMax= 4.09D-09 EMaxC= 1.00D-01 BMatC= 2.63D-15 BMatP= 1.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.90D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.92D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.289D-05-0.203D-05 0.101D-04 0.194D-04 0.372D-04 0.253D-04 Coeff-Com: -0.544D-03 0.291D-03 0.418D-02-0.561D-02-0.561D-02 0.324D-01 Coeff-Com: 0.325D-02-0.365D+00 0.134D+01 Coeff: 0.289D-05-0.203D-05 0.101D-04 0.194D-04 0.372D-04 0.253D-04 Coeff: -0.544D-03 0.291D-03 0.418D-02-0.561D-02-0.561D-02 0.324D-01 Coeff: 0.325D-02-0.365D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=5.79D-07 DE=-6.25D-13 OVMax= 6.53D-07 Cycle 18 Pass 1 IDiag 1: E= -309.297806732167 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.94D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.297806732167 IErMin=16 ErrMin= 2.94D-09 ErrMax= 2.94D-09 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 2.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.16D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.243D-05 0.527D-06 0.699D-05-0.464D-04-0.399D-04 0.215D-03 Coeff-Com: 0.381D-03-0.265D-02 0.308D-02 0.233D-02-0.165D-01 0.840D-03 Coeff-Com: 0.187D+00-0.871D+00 0.170D+01 Coeff: 0.243D-05 0.527D-06 0.699D-05-0.464D-04-0.399D-04 0.215D-03 Coeff: 0.381D-03-0.265D-02 0.308D-02 0.233D-02-0.165D-01 0.840D-03 Coeff: 0.187D+00-0.871D+00 0.170D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=5.49D-07 DE= 1.71D-13 OVMax= 6.52D-07 Cycle 19 Pass 1 IDiag 1: E= -309.297806732167 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.17D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297806732167 IErMin=16 ErrMin= 2.17D-09 ErrMax= 2.17D-09 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 5.48D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.66D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.740D-06-0.127D-04 0.336D-04 0.178D-04-0.180D-04-0.156D-03 Coeff-Com: 0.529D-03-0.706D-03-0.126D-03 0.475D-02-0.194D-02-0.616D-01 Coeff-Com: 0.478D+00-0.248D+01 0.306D+01 Coeff: -0.740D-06-0.127D-04 0.336D-04 0.178D-04-0.180D-04-0.156D-03 Coeff: 0.529D-03-0.706D-03-0.126D-03 0.475D-02-0.194D-02-0.616D-01 Coeff: 0.478D+00-0.248D+01 0.306D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=1.06D-06 DE=-3.41D-13 OVMax= 1.22D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.297806732167 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.43D-10 at cycle 20 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.297806732167 IErMin=16 ErrMin= 7.43D-10 ErrMax= 7.43D-10 EMaxC= 1.00D-01 BMatC= 5.65D-17 BMatP= 2.99D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.59D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.332D-06 0.683D-05-0.945D-05-0.655D-04-0.148D-03 0.110D-02 Coeff-Com: -0.123D-02-0.101D-02 0.549D-02 0.960D-03-0.636D-01 0.235D+00 Coeff-Com: -0.129D+00-0.545D+00 0.150D+01 Coeff: -0.332D-06 0.683D-05-0.945D-05-0.655D-04-0.148D-03 0.110D-02 Coeff: -0.123D-02-0.101D-02 0.549D-02 0.960D-03-0.636D-01 0.235D+00 Coeff: -0.129D+00-0.545D+00 0.150D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=4.18D-07 DE= 2.27D-13 OVMax= 5.21D-07 Cycle 21 Pass 1 IDiag 1: E= -309.297806732167 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.28D-10 at cycle 21 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -309.297806732167 IErMin=16 ErrMin= 2.28D-10 ErrMax= 2.28D-10 EMaxC= 1.00D-01 BMatC= 1.13D-17 BMatP= 5.65D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.60D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.525D-06-0.180D-05-0.556D-05-0.411D-05-0.605D-04 0.848D-04 Coeff-Com: 0.189D-03-0.820D-03-0.178D-03 0.996D-02-0.645D-01 0.367D+00 Coeff-Com: -0.509D+00 0.966D-01 0.110D+01 Coeff: 0.525D-06-0.180D-05-0.556D-05-0.411D-05-0.605D-04 0.848D-04 Coeff: 0.189D-03-0.820D-03-0.178D-03 0.996D-02-0.645D-01 0.367D+00 Coeff: -0.509D+00 0.966D-01 0.110D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.03D-07 DE= 1.14D-13 OVMax= 1.22D-07 SCF Done: E(UB+HF-LYP) = -309.297806732 A.U. after 21 cycles Convg = 0.3291D-08 -V/T = 2.2885 S**2 = 0.7527 KE= 2.400479927680D+02 PE=-9.120471437857D+02 EE= 2.856544820521D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 Leave Link 502 at Sat May 10 07:36:59 2008, MaxMem= 1468006400 cpu: 7.7 (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 Sat May 10 07:36:59 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 07:37:00 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 Sat May 10 07:37:01 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.88201789D+00-3.90552834D+00 3.78920922D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000274336 -0.000163504 -0.000968813 2 6 0.004296608 -0.005940782 0.002611660 3 8 -0.004570944 0.006104287 -0.001642846 ------------------------------------------------------------------- Cartesian Forces: Max 0.006104287 RMS 0.003688870 Leave Link 716 at Sat May 10 07:37:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007672158 RMS 0.004822112 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= 1.55D+00 RLast= 4.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12667 R2 -0.02059 1.35330 A1 0.06321 0.05341 0.10495 Eigenvalues --- 0.04942 0.17965 1.35584 RFO step: Lambda=-8.12544792D-05. Quartic linear search produced a step of 0.94925. Iteration 1 RMS(Cart)= 0.03187237 RMS(Int)= 0.00065886 Iteration 2 RMS(Cart)= 0.00059726 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 3.84311 0.00054 0.02403 0.00116 0.02518 3.86829 R2 2.32663 -0.00767 0.00357 -0.00713 -0.00356 2.32307 A1 2.31385 -0.00326 -0.03562 -0.00812 -0.04374 2.27012 Item Value Threshold Converged? Maximum Force 0.007672 0.000450 NO RMS Force 0.004822 0.000300 NO Maximum Displacement 0.040594 0.001800 NO RMS Displacement 0.032053 0.001200 NO Predicted change in Energy=-9.375270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 07:37:02 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 -2.194520 1.161732 -0.966193 2 6 0 -1.556133 -0.005368 0.589635 3 8 0 -0.790954 -0.967494 0.595059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.047013 0.000000 3 O 2.990169 1.229315 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): 136.7162884 3.7920034 3.6896658 Leave Link 202 at Sat May 10 07:37:02 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 77.0324744172 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:37:02 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:37:03 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:37:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -174.559907489895 Leave Link 401 at Sat May 10 07:37:04 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= -309.297199126631 DIIS: error= 2.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297199126631 IErMin= 1 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-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=1.05D-03 MaxDP=1.03D-02 OVMax= 1.23D-02 Cycle 2 Pass 1 IDiag 1: E= -309.297363499726 Delta-E= -0.000164373094 Rises=F Damp=T DIIS: error= 2.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297363499726 IErMin= 2 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-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=1.03D-03 MaxDP=1.48D-02 DE=-1.64D-04 OVMax= 1.65D-02 Cycle 3 Pass 1 IDiag 1: E= -309.297807867926 Delta-E= -0.000444368200 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.297807867926 IErMin= 3 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 6.16D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 Coeff-Com: -0.255D+01 0.331D+01 0.240D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.252D+01 0.327D+01 0.248D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.31D-04 MaxDP=5.78D-03 DE=-4.44D-04 OVMax= 9.70D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297913157651 Delta-E= -0.000105289726 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297913157651 IErMin= 4 ErrMin= 2.97D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.110D+01 0.143D+01 0.175D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.233D-01 0.977D+00 Coeff: -0.110D+01 0.143D+01 0.175D+00 0.499D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.98D-05 MaxDP=1.06D-03 DE=-1.05D-04 OVMax= 1.66D-03 Cycle 5 Pass 1 IDiag 1: E= -309.297916203250 Delta-E= -0.000003045598 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297916203250 IErMin= 5 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.226D+00 0.291D+00 0.833D-01 0.441D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.791D+00 Coeff: -0.226D+00 0.290D+00 0.831D-01 0.440D+00 0.413D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.52D-05 MaxDP=1.71D-03 DE=-3.05D-06 OVMax= 2.34D-03 Cycle 6 Pass 1 IDiag 1: E= -309.297918243410 Delta-E= -0.000002040160 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297918243410 IErMin= 6 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 7.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D+00-0.203D+00-0.342D-01 0.445D-01 0.129D+00 0.907D+00 Coeff: 0.156D+00-0.203D+00-0.342D-01 0.445D-01 0.129D+00 0.907D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.07D-03 DE=-2.04D-06 OVMax= 1.58D-03 Cycle 7 Pass 1 IDiag 1: E= -309.297918869066 Delta-E= -0.000000625656 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297918869066 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 3.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.147D+00-0.340D-01-0.247D-01 0.164D-01 0.407D+00 Coeff-Com: 0.669D+00 Coeff: 0.113D+00-0.147D+00-0.340D-01-0.247D-01 0.164D-01 0.407D+00 Coeff: 0.669D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=6.13D-04 DE=-6.26D-07 OVMax= 8.64D-04 Cycle 8 Pass 1 IDiag 1: E= -309.297919042050 Delta-E= -0.000000172985 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297919042050 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 9.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-02-0.109D-01-0.192D-01-0.705D-01-0.816D-01-0.234D+00 Coeff-Com: 0.731D+00 0.676D+00 Coeff: 0.882D-02-0.109D-01-0.192D-01-0.705D-01-0.816D-01-0.234D+00 Coeff: 0.731D+00 0.676D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=8.69D-04 DE=-1.73D-07 OVMax= 1.23D-03 Cycle 9 Pass 1 IDiag 1: E= -309.297919178196 Delta-E= -0.000000136146 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297919178196 IErMin= 9 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.371D-01 0.391D-02 0.232D-01 0.307D-01-0.879D-01 Coeff-Com: -0.265D+00-0.870D-01 0.137D+01 Coeff: -0.287D-01 0.371D-01 0.391D-02 0.232D-01 0.307D-01-0.879D-01 Coeff: -0.265D+00-0.870D-01 0.137D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=3.57D-04 DE=-1.36D-07 OVMax= 6.46D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297919227579 Delta-E= -0.000000049383 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297919227579 IErMin=10 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-02-0.977D-02 0.258D-02 0.385D-02-0.650D-02 0.660D-01 Coeff-Com: -0.292D-01-0.506D-01-0.401D+00 0.142D+01 Coeff: 0.750D-02-0.977D-02 0.258D-02 0.385D-02-0.650D-02 0.660D-01 Coeff: -0.292D-01-0.506D-01-0.401D+00 0.142D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.30D-04 DE=-4.94D-08 OVMax= 3.31D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297919250668 Delta-E= -0.000000023089 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297919250668 IErMin=11 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01-0.281D-01-0.658D-02-0.273D-01-0.130D-01 0.126D-01 Coeff-Com: 0.283D+00 0.107D+00-0.975D+00-0.120D+01 0.283D+01 Coeff: 0.217D-01-0.281D-01-0.658D-02-0.273D-01-0.130D-01 0.126D-01 Coeff: 0.283D+00 0.107D+00-0.975D+00-0.120D+01 0.283D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=3.45D-04 DE=-2.31D-08 OVMax= 8.43D-04 Cycle 12 Pass 1 IDiag 1: E= -309.297919289647 Delta-E= -0.000000038978 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297919289647 IErMin=12 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 6.95D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.275D-02-0.318D-02-0.459D-02-0.380D-02-0.274D-01 Coeff-Com: 0.808D-01 0.522D-01 0.739D-01-0.116D+01 0.408D+00 0.158D+01 Coeff: -0.207D-02 0.275D-02-0.318D-02-0.459D-02-0.380D-02-0.274D-01 Coeff: 0.808D-01 0.522D-01 0.739D-01-0.116D+01 0.408D+00 0.158D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=2.93D-04 DE=-3.90D-08 OVMax= 7.45D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297919304618 Delta-E= -0.000000014971 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297919304618 IErMin=13 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.607D-02 0.180D-02 0.298D-02 0.222D-02-0.559D-02 Coeff-Com: -0.576D-01-0.167D-01 0.220D+00 0.109D+00-0.528D+00 0.187D+00 Coeff-Com: 0.108D+01 Coeff: -0.468D-02 0.607D-02 0.180D-02 0.298D-02 0.222D-02-0.559D-02 Coeff: -0.576D-01-0.167D-01 0.220D+00 0.109D+00-0.528D+00 0.187D+00 Coeff: 0.108D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=7.03D-05 DE=-1.50D-08 OVMax= 1.71D-04 Cycle 14 Pass 1 IDiag 1: E= -309.297919305513 Delta-E= -0.000000000896 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297919305513 IErMin=14 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 7.24D-12 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.118D-02-0.314D-03-0.347D-04-0.130D-03 0.360D-02 Coeff-Com: 0.409D-02-0.502D-03-0.429D-01 0.607D-01 0.512D-01-0.116D+00 Coeff-Com: -0.240D+00 0.128D+01 Coeff: 0.904D-03-0.118D-02-0.314D-03-0.347D-04-0.130D-03 0.360D-02 Coeff: 0.409D-02-0.502D-03-0.429D-01 0.607D-01 0.512D-01-0.116D+00 Coeff: -0.240D+00 0.128D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=1.00D-05 DE=-8.96D-10 OVMax= 2.57D-05 Cycle 15 Pass 1 IDiag 1: E= -309.297919305547 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.67D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297919305547 IErMin=15 ErrMin= 8.67D-08 ErrMax= 8.67D-08 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 7.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-03-0.107D-02-0.239D-03-0.622D-03-0.475D-03 0.490D-03 Coeff-Com: 0.111D-01 0.372D-02-0.383D-01-0.350D-01 0.976D-01-0.119D-01 Coeff-Com: -0.179D+00-0.310D+00 0.146D+01 Coeff: 0.824D-03-0.107D-02-0.239D-03-0.622D-03-0.475D-03 0.490D-03 Coeff: 0.111D-01 0.372D-02-0.383D-01-0.350D-01 0.976D-01-0.119D-01 Coeff: -0.179D+00-0.310D+00 0.146D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=3.90D-06 DE=-3.41D-11 OVMax= 1.17D-05 Cycle 16 Pass 1 IDiag 1: E= -309.297919305554 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297919305554 IErMin=16 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.222D-03 0.472D-04 0.978D-04 0.107D-03-0.484D-03 Coeff-Com: -0.185D-02-0.311D-03 0.877D-02-0.107D-02-0.163D-01 0.835D-02 Coeff-Com: 0.541D-01-0.865D-01-0.185D+00 0.122D+01 Coeff: -0.171D-03 0.222D-03 0.472D-04 0.978D-04 0.107D-03-0.484D-03 Coeff: -0.185D-02-0.311D-03 0.877D-02-0.107D-02-0.163D-01 0.835D-02 Coeff: 0.541D-01-0.865D-01-0.185D+00 0.122D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=9.77D-07 DE=-6.65D-12 OVMax= 2.00D-06 Cycle 17 Pass 1 IDiag 1: E= -309.297919305555 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.70D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.297919305555 IErMin=17 ErrMin= 3.70D-09 ErrMax= 3.70D-09 EMaxC= 1.00D-01 BMatC= 2.27D-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=-2.55D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.724D-06-0.187D-05-0.166D-05 0.359D-04 0.116D-03-0.128D-03 Coeff-Com: -0.579D-03 0.134D-02 0.767D-03-0.243D-02-0.576D-02 0.346D-01 Coeff-Com: -0.536D-02-0.369D+00 0.135D+01 Coeff: 0.724D-06-0.187D-05-0.166D-05 0.359D-04 0.116D-03-0.128D-03 Coeff: -0.579D-03 0.134D-02 0.767D-03-0.243D-02-0.576D-02 0.346D-01 Coeff: -0.536D-02-0.369D+00 0.135D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=5.03D-07 DE=-4.55D-13 OVMax= 5.64D-07 Cycle 18 Pass 1 IDiag 1: E= -309.297919305554 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.52D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.297919305555 IErMin=16 ErrMin= 2.52D-09 ErrMax= 2.52D-09 EMaxC= 1.00D-01 BMatC= 4.08D-16 BMatP= 2.27D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.68D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.242D-05-0.745D-06-0.988D-05-0.905D-04 0.929D-04 0.307D-03 Coeff-Com: -0.613D-03-0.556D-03 0.141D-02 0.282D-02-0.189D-01 0.544D-02 Coeff-Com: 0.202D+00-0.927D+00 0.174D+01 Coeff: 0.242D-05-0.745D-06-0.988D-05-0.905D-04 0.929D-04 0.307D-03 Coeff: -0.613D-03-0.556D-03 0.141D-02 0.282D-02-0.189D-01 0.544D-02 Coeff: 0.202D+00-0.927D+00 0.174D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=5.03D-07 DE= 1.71D-13 OVMax= 5.65D-07 Cycle 19 Pass 1 IDiag 1: E= -309.297919305554 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.81D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -309.297919305555 IErMin=16 ErrMin= 1.81D-09 ErrMax= 1.81D-09 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 4.08D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.07D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.299D-05 0.785D-05 0.501D-04-0.103D-03-0.117D-03 0.413D-03 Coeff-Com: 0.175D-03-0.732D-03-0.153D-02 0.111D-01-0.460D-02-0.122D+00 Coeff-Com: 0.718D+00-0.249D+01 0.289D+01 Coeff: 0.299D-05 0.785D-05 0.501D-04-0.103D-03-0.117D-03 0.413D-03 Coeff: 0.175D-03-0.732D-03-0.153D-02 0.111D-01-0.460D-02-0.122D+00 Coeff: 0.718D+00-0.249D+01 0.289D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=7.88D-07 DE= 2.84D-13 OVMax= 9.00D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.297919305554 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.85D-10 at cycle 20 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -309.297919305555 IErMin=16 ErrMin= 6.85D-10 ErrMax= 6.85D-10 EMaxC= 1.00D-01 BMatC= 3.98D-17 BMatP= 1.92D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.45D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.210D-05-0.529D-06 0.256D-04-0.342D-04-0.468D-04 0.173D-03 Coeff-Com: -0.180D-03-0.175D-03 0.120D-02-0.587D-03-0.266D-02-0.765D-01 Coeff-Com: 0.699D+00-0.146D+01 0.184D+01 Coeff: -0.210D-05-0.529D-06 0.256D-04-0.342D-04-0.468D-04 0.173D-03 Coeff: -0.180D-03-0.175D-03 0.120D-02-0.587D-03-0.266D-02-0.765D-01 Coeff: 0.699D+00-0.146D+01 0.184D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.09D-07 DE=-1.71D-13 OVMax= 4.68D-07 Cycle 21 Pass 1 IDiag 1: E= -309.297919305554 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.42D-10 at cycle 21 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -309.297919305555 IErMin=16 ErrMin= 1.42D-10 ErrMax= 1.42D-10 EMaxC= 1.00D-01 BMatC= 6.47D-18 BMatP= 3.98D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.67D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.357D-05 0.834D-05-0.458D-05-0.163D-04 0.214D-04-0.155D-04 Coeff-Com: 0.538D-04-0.480D-04-0.341D-03 0.434D-02-0.548D-01 0.374D+00 Coeff-Com: -0.622D+00 0.356D+00 0.942D+00 Coeff: -0.357D-05 0.834D-05-0.458D-05-0.163D-04 0.214D-04-0.155D-04 Coeff: 0.538D-04-0.480D-04-0.341D-03 0.434D-02-0.548D-01 0.374D+00 Coeff: -0.622D+00 0.356D+00 0.942D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=7.39D-08 DE= 5.68D-14 OVMax= 8.76D-08 SCF Done: E(UB+HF-LYP) = -309.297919306 A.U. after 21 cycles Convg = 0.2397D-08 -V/T = 2.2884 S**2 = 0.7529 KE= 2.400575482622D+02 PE=-9.120464194142D+02 EE= 2.856584774292D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sat May 10 07:37:06 2008, MaxMem= 1468006400 cpu: 7.7 (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 Sat May 10 07:37:07 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 Sat May 10 07:37:07 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 Sat May 10 07:37:09 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.86527511D+00-3.87724664D+00 3.75862572D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000016572 -0.000048625 -0.000136610 2 6 0.003342498 -0.004190604 0.000346055 3 8 -0.003359070 0.004239229 -0.000209446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239229 RMS 0.002542370 Leave Link 716 at Sat May 10 07:37:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005407195 RMS 0.003132576 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= 5.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12519 R2 -0.02020 0.99382 A1 0.06288 -0.04084 0.10385 Eigenvalues --- 0.05038 0.17617 0.99631 RFO step: Lambda=-2.40719385D-05. Quartic linear search produced a step of 0.27302. Iteration 1 RMS(Cart)= 0.00730436 RMS(Int)= 0.00002877 Iteration 2 RMS(Cart)= 0.00002213 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 3.86829 0.00007 0.00688 -0.00301 0.00386 3.87216 R2 2.32307 -0.00541 -0.00097 -0.00474 -0.00571 2.31735 A1 2.27012 -0.00044 -0.01194 0.00331 -0.00863 2.26148 Item Value Threshold Converged? Maximum Force 0.005407 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.007703 0.001800 NO RMS Displacement 0.007307 0.001200 NO Predicted change in Energy=-1.762999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 07:37:09 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 -2.192902 1.159799 -0.966617 2 6 0 -1.556446 -0.005933 0.593712 3 8 0 -0.792259 -0.964997 0.591406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049057 0.000000 3 O 2.983956 1.226291 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): 134.7408123 3.8037398 3.6993081 Leave Link 202 at Sat May 10 07:37:10 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 77.1100406315 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:37:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:37:11 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:37:11 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= 0.7529 Leave Link 401 at Sat May 10 07:37:11 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= -309.297903587326 DIIS: error= 5.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297903587326 IErMin= 1 ErrMin= 5.08D-04 ErrMax= 5.08D-04 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-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=2.39D-04 MaxDP=2.11D-03 OVMax= 2.64D-03 Cycle 2 Pass 1 IDiag 1: E= -309.297937598149 Delta-E= -0.000034010823 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297937598149 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.173D+00 0.827D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.173D+00 0.827D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.33D-03 DE=-3.40D-05 OVMax= 3.61D-03 Cycle 3 Pass 1 IDiag 1: E= -309.297926444016 Delta-E= 0.000011154133 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297937598149 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 4.75D-04 EMaxC= 1.00D-01 BMatC= 5.60D-05 BMatP= 1.08D-05 IDIUse=3 WtCom= 3.14D-01 WtEn= 6.86D-01 Coeff-Com: -0.369D-01 0.721D+00 0.316D+00 Coeff-En: 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.116D-01 0.759D+00 0.253D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=9.97D-04 DE= 1.12D-05 OVMax= 2.36D-03 Cycle 4 Pass 1 IDiag 1: E= -309.297940275439 Delta-E= -0.000013831423 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297940275439 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.302D-01 0.432D+00 0.149D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.301D-01 0.431D+00 0.149D+00 0.450D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=4.39D-04 DE=-1.38D-05 OVMax= 6.41D-04 Cycle 5 Pass 1 IDiag 1: E= -309.297940573554 Delta-E= -0.000000298114 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297940573554 IErMin= 5 ErrMin= 5.61D-05 ErrMax= 5.61D-05 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.102D+00 0.297D-01 0.367D+00 0.514D+00 Coeff: -0.133D-01 0.102D+00 0.297D-01 0.367D+00 0.514D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.91D-04 DE=-2.98D-07 OVMax= 4.25D-04 Cycle 6 Pass 1 IDiag 1: E= -309.297940737764 Delta-E= -0.000000164210 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297940737764 IErMin= 6 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-02-0.511D-01-0.422D-01-0.258D-01-0.731D-01 0.119D+01 Coeff: 0.471D-02-0.511D-01-0.422D-01-0.258D-01-0.731D-01 0.119D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=4.65D-04 DE=-1.64D-07 OVMax= 6.64D-04 Cycle 7 Pass 1 IDiag 1: E= -309.297940795374 Delta-E= -0.000000057610 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.297940795374 IErMin= 7 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.242D-01-0.205D-01-0.720D-01-0.147D+00 0.443D+00 Coeff-Com: 0.818D+00 Coeff: 0.282D-02-0.242D-01-0.205D-01-0.720D-01-0.147D+00 0.443D+00 Coeff: 0.818D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.66D-04 DE=-5.76D-08 OVMax= 2.80D-04 Cycle 8 Pass 1 IDiag 1: E= -309.297940809010 Delta-E= -0.000000013635 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297940809010 IErMin= 7 ErrMin= 7.27D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.353D-02 0.378D-03-0.649D-01-0.113D+00-0.175D+00 Coeff-Com: 0.882D+00 0.473D+00 Coeff: 0.108D-02-0.353D-02 0.378D-03-0.649D-01-0.113D+00-0.175D+00 Coeff: 0.882D+00 0.473D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.92D-06 MaxDP=2.13D-04 DE=-1.36D-08 OVMax= 3.04D-04 Cycle 9 Pass 1 IDiag 1: E= -309.297940819674 Delta-E= -0.000000010664 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297940819674 IErMin= 9 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-03 0.615D-02 0.538D-02 0.937D-02 0.207D-01-0.118D+00 Coeff-Com: -0.111D+00-0.497D-01 0.124D+01 Coeff: -0.644D-03 0.615D-02 0.538D-02 0.937D-02 0.207D-01-0.118D+00 Coeff: -0.111D+00-0.497D-01 0.124D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=1.06D-04 DE=-1.07D-08 OVMax= 1.48D-04 Cycle 10 Pass 1 IDiag 1: E= -309.297940823462 Delta-E= -0.000000003789 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297940823462 IErMin= 9 ErrMin= 1.49D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-04-0.155D-02-0.383D-02 0.153D-01 0.135D-01 0.112D+00 Coeff-Com: -0.191D+00-0.231D-01-0.620D+00 0.170D+01 Coeff: 0.694D-04-0.155D-02-0.383D-02 0.153D-01 0.135D-01 0.112D+00 Coeff: -0.191D+00-0.231D-01-0.620D+00 0.170D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=6.03D-05 DE=-3.79D-09 OVMax= 1.49D-04 Cycle 11 Pass 1 IDiag 1: E= -309.297940826587 Delta-E= -0.000000003125 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297940826587 IErMin=11 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.689D-02-0.853D-03-0.375D-01-0.387D-01 0.622D-02 Coeff-Com: 0.383D+00 0.335D-01-0.834D+00-0.177D+01 0.327D+01 Coeff: 0.732D-03-0.689D-02-0.853D-03-0.375D-01-0.387D-01 0.622D-02 Coeff: 0.383D+00 0.335D-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=1.22D-05 MaxDP=1.45D-04 DE=-3.13D-09 OVMax= 3.57D-04 Cycle 12 Pass 1 IDiag 1: E= -309.297940831288 Delta-E= -0.000000004701 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297940831288 IErMin=12 ErrMin= 5.87D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.382D-03 0.726D-03-0.103D-01-0.116D-01-0.322D-01 Coeff-Com: 0.171D+00-0.562D-01 0.105D+00-0.100D+01 0.663D+00 0.117D+01 Coeff: 0.124D-03-0.382D-03 0.726D-03-0.103D-01-0.116D-01-0.322D-01 Coeff: 0.171D+00-0.562D-01 0.105D+00-0.100D+01 0.663D+00 0.117D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=6.17D-05 DE=-4.70D-09 OVMax= 1.49D-04 Cycle 13 Pass 1 IDiag 1: E= -309.297940831955 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297940831955 IErMin=13 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 8.10D-12 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.107D-02 0.589D-03 0.411D-02 0.450D-02-0.214D-02 Coeff-Com: -0.598D-01 0.789D-02 0.135D+00 0.217D+00-0.482D+00 0.691D-01 Coeff-Com: 0.110D+01 Coeff: -0.113D-03 0.107D-02 0.589D-03 0.411D-02 0.450D-02-0.214D-02 Coeff: -0.598D-01 0.789D-02 0.135D+00 0.217D+00-0.482D+00 0.691D-01 Coeff: 0.110D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.39D-05 DE=-6.66D-10 OVMax= 3.35D-05 Cycle 14 Pass 1 IDiag 1: E= -309.297940831987 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.73D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297940831987 IErMin=14 ErrMin= 5.73D-08 ErrMax= 5.73D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 8.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-04-0.414D-03-0.338D-03-0.750D-03-0.864D-03 0.430D-02 Coeff-Com: 0.984D-02-0.463D-02-0.575D-01-0.271D-02 0.140D+00-0.139D+00 Coeff-Com: -0.469D+00 0.152D+01 Coeff: 0.359D-04-0.414D-03-0.338D-03-0.750D-03-0.864D-03 0.430D-02 Coeff: 0.984D-02-0.463D-02-0.575D-01-0.271D-02 0.140D+00-0.139D+00 Coeff: -0.469D+00 0.152D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=2.27D-06 DE=-3.27D-11 OVMax= 6.49D-06 Cycle 15 Pass 1 IDiag 1: E= -309.297940831990 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297940831990 IErMin=15 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 7.35D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.982D-04-0.507D-04-0.463D-03-0.526D-03-0.158D-03 Coeff-Com: 0.699D-02 0.211D-02-0.161D-01-0.315D-01 0.505D-01 0.180D-01 Coeff-Com: -0.105D+00-0.265D+00 0.134D+01 Coeff: 0.124D-04-0.982D-04-0.507D-04-0.463D-03-0.526D-03-0.158D-03 Coeff: 0.699D-02 0.211D-02-0.161D-01-0.315D-01 0.505D-01 0.180D-01 Coeff: -0.105D+00-0.265D+00 0.134D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=7.64D-07 DE=-2.50D-12 OVMax= 2.29D-06 Cycle 16 Pass 1 IDiag 1: E= -309.297940831990 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.97D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.297940831990 IErMin=16 ErrMin= 4.97D-09 ErrMax= 4.97D-09 EMaxC= 1.00D-01 BMatC= 3.38D-15 BMatP= 7.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.670D-05 0.104D-04 0.430D-05-0.143D-04-0.326D-03 0.280D-03 Coeff-Com: 0.114D-03 0.216D-02-0.205D-02-0.385D-02 0.621D-02 0.258D-01 Coeff-Com: -0.912D-01 0.428D-02 0.106D+01 Coeff: 0.670D-05 0.104D-04 0.430D-05-0.143D-04-0.326D-03 0.280D-03 Coeff: 0.114D-03 0.216D-02-0.205D-02-0.385D-02 0.621D-02 0.258D-01 Coeff: -0.912D-01 0.428D-02 0.106D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.90D-07 DE=-2.27D-13 OVMax= 3.04D-07 SCF Done: E(UB+HF-LYP) = -309.297940832 A.U. after 16 cycles Convg = 0.9386D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400670224167D+02 PE=-9.121982727175D+02 EE= 2.857232688373D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Sat May 10 07:37:13 2008, MaxMem= 1468006400 cpu: 6.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 07:37:14 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 Sat May 10 07:37:14 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 Sat May 10 07:37:16 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.86763894D+00-3.88099879D+00 3.76201180D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000090371 0.000067039 -0.000064880 2 6 0.001121459 -0.001312491 -0.000025354 3 8 -0.001031088 0.001245452 0.000090234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312491 RMS 0.000790236 Leave Link 716 at Sat May 10 07:37:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001614792 RMS 0.000941690 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= 1.22D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12476 R2 -0.00630 0.69751 A1 0.06520 -0.02527 0.12034 Eigenvalues --- 0.05702 0.18684 0.69876 RFO step: Lambda=-1.63352205D-06. Quartic linear search produced a step of 0.28960. Iteration 1 RMS(Cart)= 0.00114745 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87216 0.00011 0.00112 -0.00095 0.00017 3.87232 R2 2.31735 -0.00161 -0.00166 -0.00061 -0.00226 2.31509 A1 2.26148 0.00020 -0.00250 0.00366 0.00116 2.26264 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.954415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 07:37:16 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 -2.193019 1.159917 -0.966496 2 6 0 -1.555969 -0.006423 0.593251 3 8 0 -0.792619 -0.964624 0.591746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049146 0.000000 3 O 2.983775 1.225093 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): 135.2508298 3.8037683 3.6997181 Leave Link 202 at Sat May 10 07:37:17 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 77.1306550389 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 07:37:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 07:37:17 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 07:37:18 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 Sat May 10 07:37:18 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= -309.297941412406 DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.297941412406 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 3.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-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=5.72D-05 MaxDP=4.91D-04 OVMax= 7.03D-04 Cycle 2 Pass 1 IDiag 1: E= -309.297942599269 Delta-E= -0.000001186863 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.297942599269 IErMin= 2 ErrMin= 9.83D-05 ErrMax= 9.83D-05 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D+00 0.618D+00 Coeff: 0.382D+00 0.618D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.52D-04 DE=-1.19D-06 OVMax= 4.21D-04 Cycle 3 Pass 1 IDiag 1: E= -309.297942387054 Delta-E= 0.000000212215 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.297942599269 IErMin= 2 ErrMin= 9.83D-05 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 1.89D-06 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: 0.218D-01 0.546D+00 0.432D+00 Coeff-En: 0.000D+00 0.579D+00 0.421D+00 Coeff: 0.103D-01 0.564D+00 0.426D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.28D-04 DE= 2.12D-07 OVMax= 2.94D-04 Cycle 4 Pass 1 IDiag 1: E= -309.297942932062 Delta-E= -0.000000545009 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.297942932062 IErMin= 4 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01 0.366D+00 0.313D+00 0.307D+00 Coeff: 0.143D-01 0.366D+00 0.313D+00 0.307D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.39D-04 DE=-5.45D-07 OVMax= 2.21D-04 Cycle 5 Pass 1 IDiag 1: E= -309.297942979449 Delta-E= -0.000000047387 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.297942979449 IErMin= 5 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.870D-01 0.112D+00 0.279D+00 0.534D+00 Coeff: -0.115D-01 0.870D-01 0.112D+00 0.279D+00 0.534D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=4.41D-05 DE=-4.74D-08 OVMax= 9.53D-05 Cycle 6 Pass 1 IDiag 1: E= -309.297942991621 Delta-E= -0.000000012172 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.297942991621 IErMin= 6 ErrMin= 3.14D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.249D-01 0.410D-01 0.150D+00 0.262D+00 0.526D+00 Coeff: -0.406D-02 0.249D-01 0.410D-01 0.150D+00 0.262D+00 0.526D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=5.14D-05 DE=-1.22D-08 OVMax= 7.14D-05 Cycle 7 Pass 1 IDiag 1: E= -309.297942991435 Delta-E= 0.000000000186 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -309.297942991621 IErMin= 6 ErrMin= 3.14D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.146D-01-0.190D-01 0.149D-02-0.969D-01 0.600D+00 Coeff-Com: 0.528D+00 Coeff: 0.119D-02-0.146D-01-0.190D-01 0.149D-02-0.969D-01 0.600D+00 Coeff: 0.528D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.98D-05 DE= 1.86D-10 OVMax= 4.36D-05 Cycle 8 Pass 1 IDiag 1: E= -309.297942992615 Delta-E= -0.000000001180 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.297942992615 IErMin= 8 ErrMin= 9.97D-07 ErrMax= 9.97D-07 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.664D-02-0.102D-01-0.491D-01-0.892D-01 0.983D-01 Coeff-Com: -0.233D+00 0.129D+01 Coeff: 0.135D-02-0.664D-02-0.102D-01-0.491D-01-0.892D-01 0.983D-01 Coeff: -0.233D+00 0.129D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.40D-05 DE=-1.18D-09 OVMax= 4.01D-05 Cycle 9 Pass 1 IDiag 1: E= -309.297942992917 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.297942992917 IErMin= 9 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.359D-02 0.293D-02-0.456D-03 0.147D-01-0.164D+00 Coeff-Com: -0.184D-01-0.192D+00 0.135D+01 Coeff: -0.176D-03 0.359D-02 0.293D-02-0.456D-03 0.147D-01-0.164D+00 Coeff: -0.184D-01-0.192D+00 0.135D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.18D-05 DE=-3.02D-10 OVMax= 3.04D-05 Cycle 10 Pass 1 IDiag 1: E= -309.297942993041 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.297942993041 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.937D-03 0.550D-03 0.872D-02 0.571D-02 0.985D-01 Coeff-Com: 0.690D-01-0.186D+00-0.886D+00 0.189D+01 Coeff: -0.110D-03-0.937D-03 0.550D-03 0.872D-02 0.571D-02 0.985D-01 Coeff: 0.690D-01-0.186D+00-0.886D+00 0.189D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=1.16D-05 DE=-1.24D-10 OVMax= 2.77D-05 Cycle 11 Pass 1 IDiag 1: E= -309.297942993126 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.297942993126 IErMin=11 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 5.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.190D-02-0.349D-02-0.980D-02-0.178D-01 0.593D-02 Coeff-Com: -0.607D-01 0.345D+00-0.213D-02-0.207D+01 0.282D+01 Coeff: 0.245D-03-0.190D-02-0.349D-02-0.980D-02-0.178D-01 0.593D-02 Coeff: -0.607D-01 0.345D+00-0.213D-02-0.207D+01 0.282D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.69D-05 DE=-8.55D-11 OVMax= 4.16D-05 Cycle 12 Pass 1 IDiag 1: E= -309.297942993217 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.297942993217 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 3.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03 0.175D-03-0.115D-02-0.690D-02-0.598D-02-0.606D-01 Coeff-Com: -0.569D-01 0.217D+00 0.474D+00-0.168D+01 0.767D+00 0.136D+01 Coeff: 0.142D-03 0.175D-03-0.115D-02-0.690D-02-0.598D-02-0.606D-01 Coeff: -0.569D-01 0.217D+00 0.474D+00-0.168D+01 0.767D+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=-9.01D-11 OVMax= 3.23D-05 Cycle 13 Pass 1 IDiag 1: E= -309.297942993245 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.297942993245 IErMin=13 ErrMin= 4.35D-08 ErrMax= 4.35D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-04 0.379D-03 0.786D-03 0.180D-02 0.378D-02-0.126D-01 Coeff-Com: 0.120D-01-0.464D-01 0.366D-01 0.298D+00-0.477D+00 0.115D-01 Coeff-Com: 0.117D+01 Coeff: -0.556D-04 0.379D-03 0.786D-03 0.180D-02 0.378D-02-0.126D-01 Coeff: 0.120D-01-0.464D-01 0.366D-01 0.298D+00-0.477D+00 0.115D-01 Coeff: 0.117D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.89D-06 DE=-2.84D-11 OVMax= 6.78D-06 Cycle 14 Pass 1 IDiag 1: E= -309.297942993246 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.95D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.297942993246 IErMin=14 ErrMin= 9.95D-09 ErrMax= 9.95D-09 EMaxC= 1.00D-01 BMatC= 9.58D-15 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-05-0.153D-03-0.187D-03-0.142D-03-0.568D-03 0.921D-02 Coeff-Com: -0.456D-03-0.933D-03-0.472D-01 0.105D-01 0.141D+00-0.137D+00 Coeff-Com: -0.460D+00 0.149D+01 Coeff: 0.673D-05-0.153D-03-0.187D-03-0.142D-03-0.568D-03 0.921D-02 Coeff: -0.456D-03-0.933D-03-0.472D-01 0.105D-01 0.141D+00-0.137D+00 Coeff: -0.460D+00 0.149D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=3.99D-07 DE=-1.19D-12 OVMax= 9.84D-07 Cycle 15 Pass 1 IDiag 1: E= -309.297942993246 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.38D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.297942993246 IErMin=15 ErrMin= 2.38D-09 ErrMax= 2.38D-09 EMaxC= 1.00D-01 BMatC= 9.35D-16 BMatP= 9.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05-0.213D-04-0.689D-04-0.147D-03-0.352D-03 0.828D-04 Coeff-Com: -0.124D-02 0.576D-02 0.699D-03-0.367D-01 0.308D-01 0.345D-01 Coeff-Com: -0.730D-01-0.289D+00 0.133D+01 Coeff: 0.558D-05-0.213D-04-0.689D-04-0.147D-03-0.352D-03 0.828D-04 Coeff: -0.124D-02 0.576D-02 0.699D-03-0.367D-01 0.308D-01 0.345D-01 Coeff: -0.730D-01-0.289D+00 0.133D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=7.96D-08 DE=-1.71D-13 OVMax= 2.25D-07 SCF Done: E(UB+HF-LYP) = -309.297942993 A.U. after 15 cycles Convg = 0.7245D-08 -V/T = 2.2884 S**2 = 0.7530 KE= 2.400706012105D+02 PE=-9.122360439822D+02 EE= 2.857368447396D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Leave Link 502 at Sat May 10 07:37:20 2008, MaxMem= 1468006400 cpu: 5.7 (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 Sat May 10 07:37:21 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 07:37:21 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 Sat May 10 07:37:22 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.87113347D+00-3.88667514D+00 3.76748146D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000082174 0.000060404 -0.000081069 2 6 0.000170599 -0.000130144 0.000024286 3 8 -0.000088425 0.000069741 0.000056783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170599 RMS 0.000093993 Leave Link 716 at Sat May 10 07:37:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127648 RMS 0.000118913 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= 2.55D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12301 R2 0.04399 0.68376 A1 0.06294 0.02883 0.10900 Eigenvalues --- 0.05257 0.17403 0.68916 RFO step: Lambda=-1.62162359D-07. Quartic linear search produced a step of 0.11737. Iteration 1 RMS(Cart)= 0.00080162 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 3.87232 0.00012 0.00002 0.00060 0.00061 3.87294 R2 2.31509 -0.00011 -0.00027 0.00003 -0.00023 2.31486 A1 2.26264 0.00013 0.00014 0.00074 0.00087 2.26352 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-1.056537D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.2251 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 129.6399 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.057 Angstoms. Leave Link 103 at Sat May 10 07:37:23 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 -2.193019 1.159917 -0.966496 2 6 0 -1.555969 -0.006423 0.593251 3 8 0 -0.792619 -0.964624 0.591746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049146 0.000000 3 O 2.983775 1.225093 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): 135.2508298 3.8037683 3.6997181 Leave Link 202 at Sat May 10 07:37:23 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 -- -18.88417 -9.98097 -3.95076 -2.46414 -2.45454 Alpha occ. eigenvalues -- -2.45388 -0.78375 -0.23113 -0.11168 -0.10913 Alpha occ. eigenvalues -- -0.07031 0.06688 0.06732 0.07441 0.07442 Alpha occ. eigenvalues -- 0.07819 0.16732 0.19766 Alpha virt. eigenvalues -- 0.23597 0.25465 0.26349 0.27098 0.37495 Alpha virt. eigenvalues -- 0.39423 0.41243 0.50521 0.60393 0.63548 Alpha virt. eigenvalues -- 0.80829 0.93139 0.94421 1.00092 1.02582 Alpha virt. eigenvalues -- 1.15199 1.15271 1.21875 1.24460 1.35526 Alpha virt. eigenvalues -- 1.97313 2.27368 Beta occ. eigenvalues -- -18.88202 -9.98015 -3.95100 -2.46465 -2.45470 Beta occ. eigenvalues -- -2.45394 -0.77980 -0.22725 -0.11123 -0.09694 Beta occ. eigenvalues -- -0.06783 0.06658 0.06777 0.07443 0.07449 Beta occ. eigenvalues -- 0.07840 0.17061 Beta virt. eigenvalues -- 0.23863 0.23874 0.25567 0.27331 0.28075 Beta virt. eigenvalues -- 0.37647 0.40280 0.41658 0.50608 0.60367 Beta virt. eigenvalues -- 0.64169 0.81075 0.93204 0.94558 1.00738 Beta virt. eigenvalues -- 1.02818 1.15353 1.15413 1.22078 1.24472 Beta virt. eigenvalues -- 1.35640 1.97591 2.27531 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.88417 -9.98097 -3.95076 -2.46414 -2.45454 1 1 Cu 1S 0.00011 0.00080 1.00197 -0.00476 0.00000 2 2S 0.00015 0.00131 0.00834 -0.00431 0.00000 3 3S -0.00005 0.00091 -0.00251 0.00001 0.00000 4 4PX -0.00001 0.00003 0.00011 0.37902 0.77223 5 4PY 0.00001 -0.00006 -0.00063 -0.63366 0.61507 6 4PZ -0.00001 0.00008 0.00207 0.67057 0.14474 7 5PX -0.00011 0.00069 -0.00033 0.00503 0.01345 8 5PY 0.00009 -0.00119 0.00064 -0.00819 0.01071 9 5PZ 0.00018 0.00141 -0.00094 0.00793 0.00252 10 6PX -0.00008 -0.00005 0.00013 -0.00187 -0.00471 11 6PY 0.00011 0.00010 -0.00025 0.00296 -0.00375 12 6PZ -0.00005 -0.00015 0.00037 -0.00257 -0.00088 13 7D 0 -0.00001 -0.00001 0.00036 0.00072 0.00022 14 7D+1 0.00001 0.00001 0.00099 0.00047 0.00067 15 7D-1 -0.00001 -0.00002 -0.00159 -0.00094 0.00050 16 7D+2 0.00000 -0.00001 -0.00045 -0.00019 0.00014 17 7D-2 -0.00001 -0.00002 -0.00075 -0.00016 -0.00016 18 8D 0 0.00007 0.00016 -0.00014 -0.00029 0.00012 19 8D+1 -0.00008 0.00010 -0.00009 -0.00035 0.00040 20 8D-1 0.00009 -0.00020 0.00017 0.00061 0.00027 21 8D+2 0.00003 -0.00005 0.00002 0.00015 0.00025 22 8D-2 0.00007 -0.00006 -0.00003 0.00019 -0.00013 23 2 C 1S 0.00008 0.99775 -0.00020 -0.00121 0.00000 24 2S -0.00003 0.01354 -0.00066 -0.00056 0.00000 25 3S 0.00225 -0.00562 0.00187 0.00716 0.00000 26 4PX 0.00002 0.00203 0.00003 -0.00063 0.00029 27 4PY -0.00002 -0.00243 0.00000 0.00166 0.00024 28 4PZ -0.00002 -0.00049 -0.00019 -0.00368 0.00005 29 5PX 0.00093 0.00002 -0.00062 -0.00070 -0.00107 30 5PY -0.00117 -0.00041 0.00120 0.00222 -0.00085 31 5PZ 0.00000 0.00164 -0.00180 -0.00573 -0.00020 32 3 O 1S 0.99882 -0.00013 0.00000 0.00004 0.00000 33 2S 0.00667 0.00036 0.00001 0.00120 0.00000 34 3S -0.00482 -0.00174 0.00022 -0.00296 0.00000 35 4PX -0.00095 0.00026 -0.00004 -0.00019 -0.00003 36 4PY 0.00119 -0.00034 0.00009 0.00036 -0.00003 37 4PZ 0.00000 0.00007 -0.00020 -0.00052 -0.00001 38 5PX 0.00101 0.00111 0.00019 0.00128 0.00009 39 5PY -0.00126 -0.00131 -0.00050 -0.00265 0.00007 40 5PZ -0.00003 -0.00038 0.00108 0.00445 0.00002 6 7 8 9 10 O O O O O EIGENVALUES -- -2.45388 -0.78375 -0.23113 -0.11168 -0.10913 1 1 Cu 1S -0.00105 -0.00506 -0.01062 0.01504 0.00000 2 2S 0.00025 0.00346 0.05452 -0.07632 0.00000 3 3S 0.00010 -0.00815 -0.03079 -0.00897 0.00000 4 4PX -0.50545 -0.00199 -0.00871 0.01342 -0.00594 5 4PY 0.46414 0.00311 0.01558 -0.02217 -0.00473 6 4PZ 0.72433 -0.00261 -0.01976 0.02262 -0.00111 7 5PX -0.00888 0.00353 0.01592 -0.01286 0.00226 8 5PY 0.00818 -0.00404 -0.02086 0.02057 0.00180 9 5PZ 0.01263 -0.00166 0.00372 -0.01881 0.00042 10 6PX 0.00321 0.00095 -0.01431 -0.00325 0.01461 11 6PY -0.00302 -0.00043 0.02091 0.00171 0.01164 12 6PZ -0.00432 -0.00323 -0.01254 0.01006 0.00273 13 7D 0 0.00077 -0.00064 0.01755 -0.01606 0.00887 14 7D+1 -0.00040 0.00143 0.02346 -0.04974 0.02981 15 7D-1 0.00021 -0.00197 -0.04166 0.08232 0.01752 16 7D+2 0.00008 -0.00076 -0.01130 0.02590 0.03129 17 7D-2 0.00009 -0.00171 -0.01836 0.05045 -0.01244 18 8D 0 0.00041 0.00398 0.00422 0.00123 0.00255 19 8D+1 -0.00019 0.00353 0.01205 -0.01287 0.00875 20 8D-1 0.00012 -0.00690 -0.01950 0.01991 0.00479 21 8D+2 0.00008 -0.00183 -0.00569 0.00734 0.01105 22 8D-2 0.00020 -0.00302 -0.00989 0.01653 -0.00404 23 2 C 1S -0.00014 -0.10908 -0.15862 0.02048 0.00000 24 2S -0.00013 0.22612 0.37491 -0.03385 0.00000 25 3S -0.00114 0.08523 0.25458 -0.09723 0.00000 26 4PX -0.00059 0.13757 0.05147 0.05272 0.28189 27 4PY 0.00079 -0.17190 -0.05430 -0.15275 0.22448 28 4PZ -0.00025 -0.00360 -0.04401 0.36830 0.05275 29 5PX 0.00062 -0.02050 -0.04589 -0.01070 0.06603 30 5PY -0.00065 0.02592 0.05813 -0.00500 0.05258 31 5PZ -0.00057 -0.00073 -0.00213 0.07843 0.01236 32 3 O 1S -0.00001 -0.21341 0.12268 0.01177 0.00000 33 2S -0.00033 0.46732 -0.27084 -0.02421 0.00000 34 3S 0.00097 0.33781 -0.37252 -0.04155 0.00000 35 4PX -0.00002 -0.12848 -0.27414 -0.16225 0.48256 36 4PY 0.00001 0.16151 0.35088 0.07354 0.38430 37 4PZ 0.00007 -0.00076 -0.02824 0.55400 0.09031 38 5PX -0.00061 0.00959 -0.08828 -0.06063 0.21017 39 5PY 0.00084 -0.01247 0.11341 0.02017 0.16737 40 5PZ -0.00036 0.00180 -0.01087 0.23813 0.03933 11 12 13 14 15 O O O O O EIGENVALUES -- -0.07031 0.06688 0.06732 0.07441 0.07442 1 1 Cu 1S -0.00566 -0.00251 -0.00002 -0.00096 0.00017 2 2S 0.12448 -0.02149 -0.00022 0.00277 -0.00054 3 3S 0.06661 -0.00266 -0.00010 0.00158 -0.00036 4 4PX -0.00770 0.00187 -0.00329 -0.00090 0.00153 5 4PY 0.01795 -0.00252 -0.00266 0.00169 0.00079 6 4PZ -0.03527 0.00096 -0.00061 -0.00024 0.00030 7 5PX 0.00963 0.00291 0.00358 0.00045 -0.00166 8 5PY -0.02902 -0.00152 0.00285 -0.00169 -0.00093 9 5PZ 0.07208 -0.00932 0.00057 0.00235 -0.00075 10 6PX 0.00663 0.01028 -0.01478 -0.00114 0.00267 11 6PY -0.01279 -0.01061 -0.01191 0.00183 0.00165 12 6PZ 0.01897 -0.00879 -0.00286 0.00202 0.00009 13 7D 0 0.11165 0.61640 0.14057 -0.42589 -0.09215 14 7D+1 0.05623 -0.16561 0.46715 0.34504 -0.51834 15 7D-1 -0.12295 0.08215 0.25175 -0.30640 -0.41554 16 7D+2 -0.02424 0.14719 0.61839 0.16992 0.54523 17 7D-2 -0.01978 0.55388 -0.21828 0.58599 -0.13732 18 8D 0 0.04279 0.19971 0.04634 -0.13807 -0.03036 19 8D+1 0.02266 -0.05513 0.15409 0.11326 -0.16953 20 8D-1 -0.04845 0.02901 0.08308 -0.10104 -0.13585 21 8D+2 -0.00947 0.04860 0.20389 0.05575 0.17906 22 8D-2 -0.00723 0.18174 -0.07199 0.19240 -0.04522 23 2 C 1S -0.10414 0.00174 0.00003 -0.00062 0.00012 24 2S 0.20763 0.00301 -0.00001 -0.00027 0.00002 25 3S 0.36212 -0.03994 -0.00034 0.01422 -0.00255 26 4PX -0.28750 -0.00310 0.05153 -0.00031 -0.01461 27 4PY 0.34413 -0.00612 0.04096 -0.00173 -0.01141 28 4PZ 0.07192 0.03914 0.00992 -0.01338 -0.00038 29 5PX -0.00224 -0.04093 0.05584 0.00816 -0.01699 30 5PY -0.00945 0.04173 0.04505 -0.01272 -0.01009 31 5PZ 0.05223 0.03734 0.01077 -0.01315 -0.00058 32 3 O 1S -0.00687 -0.00400 -0.00003 0.00080 -0.00015 33 2S 0.00479 0.00648 0.00006 0.00086 -0.00015 34 3S 0.03411 0.04767 0.00039 -0.01701 0.00305 35 4PX 0.20107 -0.00741 -0.09163 0.00524 0.01406 36 4PY -0.30770 0.03656 -0.07260 -0.00465 0.01280 37 4PZ 0.23505 -0.10982 -0.01793 0.01446 0.00026 38 5PX 0.06154 -0.00288 -0.06347 0.00482 0.01493 39 5PY -0.10360 0.01909 -0.05037 -0.00383 0.01327 40 5PZ 0.11208 -0.06156 -0.01232 0.01462 0.00036 16 17 18 19 20 O O O V V EIGENVALUES -- 0.07819 0.16732 0.19766 0.23597 0.25465 1 1 Cu 1S -0.00242 0.00245 0.00000 -0.00404 -0.00684 2 2S 0.11613 0.38346 0.00002 -0.01464 0.16411 3 3S 0.18147 0.54396 -0.00003 0.17618 -0.14292 4 4PX -0.00135 0.00204 -0.02632 0.01971 -0.01281 5 4PY 0.00444 -0.00782 -0.02096 -0.02491 0.01739 6 4PZ -0.01169 0.02238 -0.00492 0.00070 -0.00551 7 5PX 0.01754 0.02257 -0.02052 0.05396 -0.04426 8 5PY -0.03799 -0.03634 -0.01633 -0.06248 0.13084 9 5PZ 0.06799 0.03410 -0.00386 -0.02250 -0.32043 10 6PX 0.00870 -0.11084 0.71243 -0.61739 0.11218 11 6PY -0.01892 0.21940 0.56742 0.66158 -0.37451 12 6PZ 0.03395 -0.34176 0.13330 0.48380 0.99451 13 7D 0 -0.38690 0.08445 -0.01512 0.00808 0.06005 14 7D+1 -0.31244 0.00282 -0.04957 0.03087 -0.02933 15 7D-1 0.60359 -0.03387 -0.03145 -0.04801 0.02216 16 7D+2 0.14260 0.00045 -0.03984 -0.01358 0.01469 17 7D-2 0.18271 0.02041 0.01811 -0.02204 0.04067 18 8D 0 -0.12330 0.02940 -0.00321 0.00826 0.00659 19 8D+1 -0.10172 0.00876 -0.01063 0.01104 -0.01746 20 8D-1 0.19523 -0.02350 -0.00656 -0.01954 0.02421 21 8D+2 0.04612 -0.00366 -0.00945 -0.00525 0.00894 22 8D-2 0.05877 -0.00036 0.00407 -0.00837 0.01945 23 2 C 1S -0.02987 0.04627 0.00000 0.01000 0.03314 24 2S 0.07109 -0.08306 -0.00001 -0.01405 -0.07858 25 3S 0.05937 -0.29424 0.00003 -0.03665 -0.21158 26 4PX -0.06391 0.08736 0.17004 -0.01318 0.09204 27 4PY 0.06280 -0.06036 0.13540 -0.01214 -0.03487 28 4PZ 0.07449 -0.21002 0.03179 0.12199 -0.34355 29 5PX -0.00194 0.07378 0.08177 0.04468 -0.01275 30 5PY -0.01067 -0.08002 0.06513 -0.08328 0.11899 31 5PZ 0.05597 -0.05377 0.01527 0.11561 -0.43833 32 3 O 1S 0.00832 -0.00789 0.00000 -0.01308 0.00568 33 2S -0.02143 0.02409 0.00000 0.03860 -0.01669 34 3S -0.03721 0.02352 0.00001 0.03518 0.00155 35 4PX 0.04985 -0.06305 -0.17034 0.01357 -0.05986 36 4PY -0.04240 0.02611 -0.13565 0.01484 0.02136 37 4PZ -0.08634 0.22588 -0.03185 -0.13560 0.22905 38 5PX 0.01696 -0.03084 -0.12689 0.03142 -0.06895 39 5PY -0.00781 0.00484 -0.10105 -0.01096 0.03077 40 5PZ -0.05763 0.14430 -0.02372 -0.12123 0.23760 21 22 23 24 25 V V V V V EIGENVALUES -- 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0.00003 0.00364 0.00544 0.00088 -0.00314 34 3S 0.00295 0.01340 0.01822 -0.00312 -0.00243 35 4PX -0.03022 0.01055 -0.00655 -0.01290 -0.00301 36 4PY -0.01988 0.02153 0.00036 -0.01027 -0.00437 37 4PZ -0.02385 -0.03537 0.00352 0.01393 -0.02682 38 5PX -0.02195 0.00950 -0.00468 -0.00987 -0.00491 39 5PY -0.01458 0.01399 -0.00068 -0.00983 -0.00232 40 5PZ -0.01650 -0.01977 0.00184 0.00969 -0.01876 21 22 23 24 25 21 8D+2 0.08139 22 8D-2 -0.00036 0.08091 23 2 C 1S 0.00080 0.00151 1.04672 24 2S -0.00125 -0.00219 -0.09873 0.24761 25 3S -0.00367 -0.00763 -0.10852 0.21878 0.28910 26 4PX 0.00868 -0.00563 0.01592 -0.02329 -0.11303 27 4PY 0.00641 -0.00470 -0.01862 0.02673 0.13145 28 4PZ 0.00967 0.01385 -0.00586 0.01071 0.04461 29 5PX 0.00626 -0.00857 0.01299 -0.02886 -0.03086 30 5PY 0.00775 0.00132 -0.01460 0.03185 0.03048 31 5PZ 0.00580 0.00737 -0.00728 0.01869 0.03524 32 3 O 1S 0.00008 -0.00039 0.00415 -0.00305 0.01404 33 2S -0.00021 0.00104 -0.00685 0.00243 -0.03240 34 3S 0.00115 0.00496 0.01761 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0.02059 32 3 O 1S 0.00146 1.05840 33 2S -0.00447 -0.12641 0.29133 34 3S -0.00318 -0.12355 0.26022 0.25878 35 4PX 0.01125 -0.00947 0.01640 0.06799 0.39676 36 4PY -0.00954 0.01206 -0.02113 -0.08529 -0.00921 37 4PZ 0.02804 -0.00072 0.00227 -0.00036 -0.00996 38 5PX 0.00410 -0.01282 0.02943 0.03964 0.15537 39 5PY -0.00198 0.01639 -0.03775 -0.05021 0.03055 40 5PZ 0.00619 -0.00125 0.00336 0.00188 -0.00589 36 37 38 39 40 36 4PY 0.39952 37 4PZ -0.00169 0.44799 38 5PX 0.03037 -0.00511 0.06671 39 5PY 0.14062 -0.00162 0.02132 0.05667 40 5PZ -0.00065 0.21285 -0.00294 -0.00128 0.10429 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00870 2 2S -0.00365 0.37690 3 3S -0.00037 0.33469 0.61503 4 4PX 0.00000 0.00000 0.00000 1.99238 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99332 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00449 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00391 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00096 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00080 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00051 0.00138 0.00000 0.00000 24 2S -0.00007 0.00971 -0.01384 -0.00003 -0.00012 25 3S -0.00071 -0.02299 -0.10812 -0.00011 -0.00055 26 4PX -0.00003 0.00114 -0.00073 0.00000 -0.00013 27 4PY -0.00009 0.00732 0.00079 -0.00010 -0.00010 28 4PZ -0.00018 0.02680 0.01411 -0.00005 -0.00016 29 5PX -0.00002 -0.00732 -0.00849 -0.00014 -0.00009 30 5PY 0.00002 -0.01438 -0.01736 -0.00006 0.00000 31 5PZ 0.00041 0.01396 0.01231 0.00010 0.00028 32 3 O 1S 0.00000 0.00001 -0.00014 0.00000 0.00000 33 2S 0.00000 -0.00018 0.00213 0.00000 0.00000 34 3S 0.00000 -0.00100 0.00632 0.00000 0.00000 35 4PX 0.00000 -0.00008 0.00000 0.00000 0.00000 36 4PY 0.00000 -0.00073 -0.00130 0.00000 0.00000 37 4PZ 0.00000 -0.00178 -0.00406 0.00000 0.00000 38 5PX 0.00000 0.00034 0.00092 0.00000 0.00001 39 5PY -0.00001 -0.00202 -0.00261 -0.00001 -0.00002 40 5PZ -0.00004 -0.00834 -0.01364 -0.00003 -0.00006 6 7 8 9 10 6 4PZ 1.99606 7 5PX 0.00000 0.00364 8 5PY 0.00000 0.00000 0.00933 9 5PZ 0.00316 0.00000 0.00000 0.02224 10 6PX 0.00000 -0.01210 0.00000 0.00000 0.53302 11 6PY 0.00000 0.00000 -0.01433 0.00000 0.00000 12 6PZ -0.00082 0.00000 0.00000 -0.00914 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 -0.00014 -0.00048 -0.00086 -0.00009 24 2S -0.00026 0.00215 0.00691 0.01124 0.00084 25 3S -0.00169 0.00153 0.00747 0.02253 0.00796 26 4PX -0.00022 -0.00056 0.00071 0.00351 0.00831 27 4PY -0.00054 0.00031 -0.00112 0.00822 0.00128 28 4PZ 0.00006 0.00125 0.00303 0.00028 -0.00103 29 5PX -0.00011 0.00015 -0.00043 -0.00071 0.01515 30 5PY -0.00019 -0.00025 0.00065 -0.00223 0.00241 31 5PZ 0.00040 0.00035 0.00022 0.00047 -0.00144 32 3 O 1S 0.00000 0.00001 0.00003 0.00001 -0.00003 33 2S 0.00000 -0.00022 -0.00047 -0.00018 0.00024 34 3S 0.00000 -0.00089 -0.00175 -0.00018 0.00105 35 4PX 0.00000 0.00000 -0.00005 -0.00085 -0.00139 36 4PY 0.00000 0.00025 -0.00025 -0.00171 -0.00133 37 4PZ 0.00000 0.00007 0.00005 -0.00012 0.00070 38 5PX 0.00001 0.00003 0.00009 -0.00121 -0.00711 39 5PY 0.00001 0.00046 -0.00047 -0.00252 -0.00461 40 5PZ -0.00004 -0.00006 -0.00032 -0.00007 0.00242 11 12 13 14 15 11 6PY 0.41936 12 6PZ 0.00000 0.25918 13 7D 0 0.00000 0.00000 1.52019 14 7D+1 0.00000 0.00000 0.00000 1.48175 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.45501 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 0.14667 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14468 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14182 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 -0.00038 -0.00097 0.00000 0.00000 0.00000 24 2S 0.00370 0.01006 -0.00002 0.00000 -0.00002 25 3S 0.02996 0.06643 -0.00049 0.00041 0.00072 26 4PX 0.00159 0.00074 -0.00008 0.00007 0.00026 27 4PY 0.00285 0.00195 0.00029 0.00055 -0.00006 28 4PZ -0.00213 0.00911 0.00011 0.00082 0.00284 29 5PX 0.00300 0.00193 0.00023 0.00096 0.00021 30 5PY 0.00210 0.00538 0.00108 0.00032 -0.00001 31 5PZ -0.00238 0.01353 0.00012 0.00027 0.00092 32 3 O 1S -0.00004 0.00005 0.00000 0.00000 0.00000 33 2S 0.00010 -0.00110 0.00000 0.00000 0.00000 34 3S 0.00134 -0.00208 -0.00001 -0.00001 0.00001 35 4PX -0.00167 -0.00037 0.00000 0.00000 0.00000 36 4PY -0.00021 -0.00080 0.00000 0.00000 0.00000 37 4PZ 0.00124 -0.00230 0.00000 0.00000 0.00000 38 5PX -0.00554 -0.00049 0.00000 0.00006 -0.00009 39 5PY -0.00189 -0.00154 0.00000 -0.00016 0.00004 40 5PZ 0.00399 -0.00902 -0.00001 -0.00007 -0.00019 16 17 18 19 20 16 7D+2 1.51009 17 7D-2 0.00000 1.50979 18 8D 0 0.00000 0.00000 0.15979 19 8D+1 0.00000 0.00000 0.00000 0.15953 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15655 21 8D+2 0.14774 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14725 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00005 -0.00013 24 2S 0.00000 0.00000 0.00014 0.00046 0.00136 25 3S 0.00009 0.00031 -0.00155 0.00163 0.00313 26 4PX 0.00023 0.00002 -0.00022 0.00129 0.00105 27 4PY 0.00000 0.00013 0.00154 0.00218 -0.00019 28 4PZ 0.00031 0.00064 -0.00001 0.00276 0.00935 29 5PX 0.00035 0.00043 0.00074 0.00406 0.00058 30 5PY 0.00036 0.00000 0.00351 0.00093 0.00042 31 5PZ 0.00021 0.00040 0.00079 0.00054 0.00184 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00003 34 3S 0.00000 -0.00001 -0.00015 -0.00012 0.00015 35 4PX 0.00000 0.00000 0.00000 0.00007 -0.00003 36 4PY 0.00000 0.00000 0.00000 -0.00012 0.00006 37 4PZ 0.00000 0.00000 0.00002 -0.00009 -0.00026 38 5PX -0.00007 0.00003 0.00003 0.00034 -0.00058 39 5PY 0.00002 -0.00009 -0.00001 -0.00119 0.00030 40 5PZ -0.00004 -0.00012 0.00013 -0.00049 -0.00142 21 22 23 24 25 21 8D+2 0.16303 22 8D-2 0.00000 0.16210 23 2 C 1S -0.00001 -0.00003 2.09358 24 2S 0.00010 0.00028 -0.04957 0.49570 25 3S 0.00033 0.00109 -0.03945 0.35103 0.59376 26 4PX 0.00123 0.00045 0.00000 0.00000 0.00000 27 4PY 0.00041 0.00030 0.00000 0.00000 0.00000 28 4PZ 0.00130 0.00290 0.00000 0.00000 0.00000 29 5PX 0.00127 0.00185 0.00000 0.00000 0.00000 30 5PY 0.00159 0.00004 0.00000 0.00000 0.00000 31 5PZ 0.00063 0.00126 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00014 0.00152 33 2S 0.00000 -0.00001 -0.00014 0.00086 -0.01936 34 3S -0.00003 -0.00026 0.00237 -0.04290 -0.06522 35 4PX -0.00006 0.00004 -0.00139 0.02371 -0.00644 36 4PY 0.00002 -0.00007 -0.00226 0.03800 -0.00741 37 4PZ -0.00005 -0.00016 0.00000 0.00000 -0.00002 38 5PX -0.00058 0.00017 -0.00088 0.00933 -0.01110 39 5PY 0.00004 -0.00054 -0.00156 0.01594 -0.01170 40 5PZ -0.00034 -0.00096 0.00000 -0.00001 -0.00004 26 27 28 29 30 26 4PX 0.43291 27 4PY 0.00000 0.48759 28 4PZ 0.00000 0.00000 0.40594 29 5PX 0.03276 0.00000 0.00000 0.04104 30 5PY 0.00000 0.01270 0.00000 0.00000 0.03732 31 5PZ 0.00000 0.00000 0.05916 0.00000 0.00000 32 3 O 1S -0.00168 -0.00261 0.00000 -0.00010 -0.00012 33 2S 0.02145 0.03318 0.00000 0.00249 0.00332 34 3S 0.01027 0.01558 0.00000 0.00817 0.01226 35 4PX -0.00061 0.09926 0.00000 0.00663 -0.00005 36 4PY 0.09907 0.02428 0.00000 -0.00054 0.00479 37 4PZ 0.00001 0.00000 0.04610 0.00001 0.00001 38 5PX 0.00532 0.03954 0.00000 0.00664 0.00058 39 5PY 0.03909 -0.00060 0.00000 -0.00050 0.00706 40 5PZ 0.00001 0.00000 0.04113 0.00001 0.00001 31 32 33 34 35 31 5PZ 0.03761 32 3 O 1S 0.00000 2.11696 33 2S 0.00000 -0.06918 0.58481 34 3S 0.00000 -0.04536 0.41255 0.51910 35 4PX 0.00000 0.00000 0.00000 0.00000 0.83219 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01093 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00000 0.00000 0.00000 0.00000 0.16822 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01025 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82417 37 4PZ 0.00000 0.89118 38 5PX 0.00000 0.00000 0.14786 39 5PY 0.14916 0.00000 0.00000 0.12224 40 5PZ 0.00000 0.21277 0.00000 0.00000 0.20411 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00396 1.00200 1.00197 0.00003 2 2S 0.70789 0.35215 0.35574 -0.00360 3 3S 0.81702 0.43205 0.38498 0.04707 4 4PX 1.99548 0.99778 0.99770 0.00008 5 4PY 1.99548 0.99777 0.99772 0.00005 6 4PZ 1.99585 0.99793 0.99792 0.00001 7 5PX 0.00048 -0.00464 0.00512 -0.00977 8 5PY 0.01271 0.00282 0.00989 -0.00708 9 5PZ 0.05187 0.02471 0.02716 -0.00246 10 6PX 0.54329 0.52926 0.01403 0.51523 11 6PY 0.43986 0.38417 0.05569 0.32849 12 6PZ 0.33972 0.17650 0.16322 0.01327 13 7D 0 1.66810 0.83373 0.83437 -0.00063 14 7D+1 1.62965 0.81448 0.81516 -0.00068 15 7D-1 1.60145 0.80030 0.80114 -0.00084 16 7D+2 1.65928 0.82913 0.83015 -0.00103 17 7D-2 1.65879 0.82879 0.82999 -0.00120 18 8D 0 0.31142 0.15582 0.15560 0.00022 19 8D+1 0.31642 0.15830 0.15813 0.00017 20 8D-1 0.31403 0.15699 0.15704 -0.00004 21 8D+2 0.31664 0.15852 0.15812 0.00040 22 8D-2 0.31568 0.15805 0.15763 0.00042 23 2 C 1S 1.99843 0.99921 0.99921 0.00000 24 2S 0.87454 0.43761 0.43693 0.00069 25 3S 0.79295 0.39707 0.39587 0.00120 26 4PX 0.65721 0.34433 0.31288 0.03145 27 4PY 0.73484 0.37740 0.35744 0.01996 28 4PZ 0.62445 0.30623 0.31822 -0.01199 29 5PX 0.11020 0.06726 0.04294 0.02432 30 5PY 0.06220 0.03794 0.02426 0.01368 31 5PZ 0.16315 0.07542 0.08773 -0.01232 32 3 O 1S 1.99921 0.99960 0.99961 -0.00001 33 2S 0.97034 0.48629 0.48405 0.00225 34 3S 0.82922 0.41442 0.41480 -0.00039 35 4PX 1.11711 0.57845 0.53866 0.03979 36 4PY 1.12309 0.57442 0.54868 0.02574 37 4PZ 1.15424 0.57454 0.57970 -0.00516 38 5PX 0.35187 0.17436 0.17751 -0.00315 39 5PY 0.30235 0.14981 0.15253 -0.00272 40 5PZ 0.43952 0.21901 0.22050 -0.00149 Condensed to atoms (all electrons): 1 2 3 1 Cu 20.571483 0.197443 -0.073846 2 C 0.197443 5.358699 0.461831 3 O -0.073846 0.461831 7.898963 Mulliken atomic charges: 1 1 Cu -1.695080 2 C -0.017973 3 O -0.286948 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -1.695080 2 C -0.017973 3 O -0.286948 Sum of Mulliken charges= -2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.881811 0.020557 -0.024238 2 C 0.020557 0.081084 -0.034643 3 O -0.024238 -0.034643 0.113753 Mulliken atomic spin densities: 1 1 Cu 0.878130 2 C 0.066998 3 O 0.054873 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 782.3994 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.0064 Y= -9.8789 Z= 9.5760 Tot= 24.2806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1515 YY= -75.6421 ZZ= -70.3576 XY= 15.3919 XZ= -28.0107 YZ= 17.7903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1011 YY= 8.4082 ZZ= 13.6928 XY= 15.3919 XZ= -28.0107 YZ= 17.7903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 478.9341 YYY= -179.7921 ZZZ= 143.1809 XYY= 131.5448 XXY= -73.1150 XXZ= 124.2054 XZZ= 154.2849 YZZ= -72.0892 YYZ= 69.7563 XYZ= -34.5362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2310.1629 YYYY= -914.7089 ZZZZ= -719.2928 XXXY= 313.2397 XXXZ= -586.6550 YYYX= 302.5802 YYYZ= 264.5761 ZZZX= -398.0323 ZZZY= 242.7888 XXYY= -460.9410 XXZZ= -552.8703 YYZZ= -296.3897 XXYZ= 148.3272 YYXZ= -163.6420 ZZXY= 141.9121 N-N= 7.713065503891D+01 E-N=-9.122360438997D+02 KE= 2.400706012105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.88417 29.12427 2 O -9.98097 15.97270 3 O -3.95076 2.68843 4 O -2.46414 5.08914 5 O -2.45454 5.09286 6 O -2.45388 5.09268 7 O -0.78375 2.77550 8 O -0.23113 2.42828 9 O -0.11168 1.97350 10 O -0.10913 1.95767 11 O -0.07031 1.97071 12 O 0.06688 9.09189 13 O 0.06732 8.96865 14 O 0.07441 9.32025 15 O 0.07442 9.31399 16 O 0.07819 8.20698 17 O 0.16732 0.70868 18 O 0.19766 0.41730 19 V 0.23597 0.23310 20 V 0.25465 0.72213 21 V 0.26349 1.69081 22 V 0.27098 1.41622 23 V 0.37495 0.45177 24 V 0.39423 0.62078 25 V 0.41243 0.60931 26 V 0.50521 1.41940 27 V 0.60393 1.70002 28 V 0.63548 1.41344 29 V 0.80829 2.32403 30 V 0.93139 2.18722 31 V 0.94421 3.53989 32 V 1.00092 2.83721 33 V 1.02582 2.86868 34 V 1.15199 4.33504 35 V 1.15271 4.31482 36 V 1.21875 4.24596 37 V 1.24460 4.24250 38 V 1.35526 4.42688 39 V 1.97313 3.93620 40 V 2.27368 1.70629 Orbital energies and kinetic energies (beta): 1 2 1 O -18.88202 29.12602 2 O -9.98015 15.97341 3 O -3.95100 2.68846 4 O -2.46465 5.08924 5 O -2.45470 5.09292 6 O -2.45394 5.09267 7 O -0.77980 2.76656 8 O -0.22725 2.42877 9 O -0.11123 1.97016 10 O -0.09694 1.92281 11 O -0.06783 1.98764 12 O 0.06658 9.08992 13 O 0.06777 9.03478 14 O 0.07443 9.32083 15 O 0.07449 9.31939 16 O 0.07840 8.23498 17 O 0.17061 0.73855 18 V 0.23863 0.24743 19 V 0.23874 0.34173 20 V 0.25567 0.74916 21 V 0.27331 1.32163 22 V 0.28075 1.69676 23 V 0.37647 0.45088 24 V 0.40280 0.62439 25 V 0.41658 0.61050 26 V 0.50608 1.41509 27 V 0.60367 1.69227 28 V 0.64169 1.41893 29 V 0.81075 2.33270 30 V 0.93204 2.16490 31 V 0.94558 3.56046 32 V 1.00738 2.87600 33 V 1.02818 2.86812 34 V 1.15353 4.32951 35 V 1.15413 4.31106 36 V 1.22078 4.23626 37 V 1.24472 4.24213 38 V 1.35640 4.42339 39 V 1.97591 3.94343 40 V 2.27531 1.70138 Total kinetic energy from orbitals= 2.400706012105D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00293 -0.00105 -0.00098 2 C(13) 0.00658 7.39378 2.63829 2.46630 3 O(17) 0.02096 -12.70591 -4.53379 -4.23824 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007026 -0.006166 -0.000860 2 Atom 0.049994 0.021272 -0.071266 3 Atom 0.172969 0.050959 -0.223928 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010657 -0.015645 0.022810 2 Atom 0.067502 0.025313 0.010414 3 Atom 0.269021 0.074777 0.052914 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0346 -4.905 -1.750 -1.636 -0.4062 0.6590 -0.6330 1 Cu(63) Bbb 0.0126 1.781 0.636 0.594 0.7741 0.6163 0.1449 Bcc 0.0221 3.124 1.115 1.042 -0.4856 0.4311 0.7605 Baa -0.0765 -10.264 -3.662 -3.424 -0.2210 0.0488 0.9740 2 C(13) Bbb -0.0320 -4.293 -1.532 -1.432 -0.5933 0.7859 -0.1740 Bcc 0.1085 14.557 5.194 4.856 0.7740 0.6164 0.1447 Baa -0.2377 17.198 6.137 5.737 -0.1571 -0.0345 0.9870 3 O(17) Bbb -0.1635 11.832 4.222 3.947 -0.6134 0.7867 -0.0702 Bcc 0.4012 -29.030 -10.359 -9.683 0.7740 0.6164 0.1448 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 07:37:24 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm2 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) 1.38533 3 Cu 1 S Ryd( 5S) 0.00369 4 Cu 1 px Cor( 3p) 1.99972 5 Cu 1 px Val( 4p) 0.51731 6 Cu 1 px Ryd( 5p) 0.00196 7 Cu 1 py Cor( 3p) 1.99941 8 Cu 1 py Val( 4p) 0.42567 9 Cu 1 py Ryd( 5p) 0.00300 10 Cu 1 pz Cor( 3p) 1.99926 11 Cu 1 pz Val( 4p) 0.33969 12 Cu 1 pz Ryd( 5p) 0.00501 13 Cu 1 dxy Val( 3d) 1.97843 14 Cu 1 dxy Ryd( 4d) 0.00009 15 Cu 1 dxz Val( 3d) 1.95370 16 Cu 1 dxz Ryd( 4d) 0.00014 17 Cu 1 dyz Val( 3d) 1.92909 18 Cu 1 dyz Ryd( 4d) 0.00033 19 Cu 1 dx2y2 Val( 3d) 1.97890 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.98528 22 Cu 1 dz2 Ryd( 4d) 0.00013 23 C 2 S Cor( 1S) 1.99982 24 C 2 S Val( 2S) 1.56180 25 C 2 S Ryd( 3S) 0.01610 26 C 2 px Val( 2p) 0.72601 27 C 2 px Ryd( 3p) 0.00893 28 C 2 py Val( 2p) 0.75457 29 C 2 py Ryd( 3p) 0.01271 30 C 2 pz Val( 2p) 0.80359 31 C 2 pz Ryd( 3p) 0.00634 32 O 3 S Cor( 1S) 1.99987 33 O 3 S Val( 2S) 1.74698 34 O 3 S Ryd( 3S) 0.00191 35 O 3 px Val( 2p) 1.60125 36 O 3 px Ryd( 3p) 0.00119 37 O 3 py Val( 2p) 1.61480 38 O 3 py Ryd( 3p) 0.00142 39 O 3 pz Val( 2p) 1.63525 40 O 3 pz Ryd( 3p) 0.00233 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.50512 17.99733 12.49340 0.01439 30.50512 C 2 0.11012 1.99982 3.84598 0.04408 5.88988 O 3 -0.60500 1.99987 6.59828 0.00686 8.60500 ======================================================================= * Total * -2.00000 21.99702 22.93766 0.06533 45.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99702 ( 99.9751% of 12) Valence 22.93766 ( 99.7289% of 23) Natural Minimal Basis 44.93467 ( 99.8548% of 45) Natural Rydberg Basis 0.06533 ( 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 1.0427 0.2509 2. C 1.0427 0.0000 1.8469 3. O 0.2509 1.8469 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.2936 2. C 2.8896 3. O 2.0977 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7015 -0.0336 2. C 0.7015 0.0000 1.1957 3. O -0.0336 1.1957 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6679 2. C 1.8972 3. O 1.1620 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.9676 -0.6529 2. C 1.9676 0.0000 2.2843 3. O -0.6529 2.2843 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.3147 2. C 4.2519 3. O 1.6314 *************************************************** ******* 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 -3.92571 2 Cu 1 S Val( 4S) 0.70848 0.16330 3 Cu 1 S Ryd( 5S) 0.00197 1.23564 4 Cu 1 px Cor( 3p) 0.99987 -2.45511 5 Cu 1 px Val( 4p) 0.50373 0.22807 6 Cu 1 px Ryd( 5p) 0.00155 0.40224 7 Cu 1 py Cor( 3p) 0.99971 -2.45679 8 Cu 1 py Val( 4p) 0.36939 0.23759 9 Cu 1 py Ryd( 5p) 0.00187 0.44250 10 Cu 1 pz Cor( 3p) 0.99963 -2.45615 11 Cu 1 pz Val( 4p) 0.17673 0.24828 12 Cu 1 pz Ryd( 5p) 0.00255 0.50673 13 Cu 1 dxy Val( 3d) 0.98891 0.07219 14 Cu 1 dxy Ryd( 4d) 0.00004 1.20091 15 Cu 1 dxz Val( 3d) 0.97664 0.07506 16 Cu 1 dxz Ryd( 4d) 0.00008 1.25014 17 Cu 1 dyz Val( 3d) 0.96427 0.07524 18 Cu 1 dyz Ryd( 4d) 0.00018 1.37190 19 Cu 1 dx2y2 Val( 3d) 0.98920 0.07219 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 1.18059 21 Cu 1 dz2 Val( 3d) 0.99249 0.07030 22 Cu 1 dz2 Ryd( 4d) 0.00007 1.28682 23 C 2 S Cor( 1S) 0.99991 -9.87799 24 C 2 S Val( 2S) 0.78187 -0.12551 25 C 2 S Ryd( 3S) 0.00804 1.12738 26 C 2 px Val( 2p) 0.39829 0.22727 27 C 2 px Ryd( 3p) 0.00467 0.67163 28 C 2 py Val( 2p) 0.39961 0.25264 29 C 2 py Ryd( 3p) 0.00646 0.74266 30 C 2 pz Val( 2p) 0.39155 0.16801 31 C 2 pz Ryd( 3p) 0.00257 0.76388 32 O 3 S Cor( 1S) 0.99993 -18.65594 33 O 3 S Val( 2S) 0.87416 -0.66572 34 O 3 S Ryd( 3S) 0.00096 1.93366 35 O 3 px Val( 2p) 0.81908 -0.03956 36 O 3 px Ryd( 3p) 0.00075 0.97069 37 O 3 py Val( 2p) 0.81917 -0.05406 38 O 3 py Ryd( 3p) 0.00080 0.95605 39 O 3 pz Val( 2p) 0.81434 -0.00734 40 O 3 pz Ryd( 3p) 0.00104 1.05013 [ 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 -1.17682 8.99866 6.66983 0.00833 15.67682 C 2 0.00705 0.99991 1.97132 0.02173 2.99295 O 3 -0.33023 0.99993 3.32676 0.00354 4.33023 ======================================================================= * Total * -1.50000 10.99850 11.96790 0.03360 23.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99850 ( 99.9750% of 6) Valence 11.96790 ( 99.7325% 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 0.4207 2. C 0.7683 3. O 0.5217 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3945 -0.0267 2. C 0.3945 0.0000 0.5813 3. O -0.0267 0.5813 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3678 2. C 0.9757 3. O 0.5546 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.3550 -0.5662 2. C 1.3550 0.0000 1.0232 3. O -0.5662 1.0232 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7887 2. C 2.3782 3. O 0.4570 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 22.47539 0.52461 6 3 0 9 2 2 0.33 2(2) 0.90 22.49618 0.50382 6 4 0 8 1 1 0.09 3(3) 0.90 21.99388 1.00612 6 5 0 7 4 3 0.33 4(4) 0.90 22.49618 0.50382 6 4 0 8 1 1 0.09 5(1) 0.80 22.52546 0.47454 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 11.52696 ( 96.058% of 12) ================== ============================ Total Lewis 22.52546 ( 97.937% of 23) ----------------------------------------------------- Valence non-Lewis 0.45947 ( 1.998% of 23) Rydberg non-Lewis 0.01507 ( 0.066% of 23) ================== ============================ Total non-Lewis 0.47454 ( 2.063% of 23) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99935) BD ( 1)Cu 1 - C 2 ( 74.88%) 0.8653*Cu 1 s( 0.00%)p 1.00( 87.90%)d 0.14( 12.10%) 0.0000 -0.0003 0.0000 0.0000 0.7250 -0.0309 0.0000 0.5773 -0.0246 0.0000 0.1358 -0.0058 -0.0853 -0.0017 0.2260 0.0048 0.1410 0.0031 0.1950 0.0037 0.0685 0.0015 ( 25.12%) 0.5012* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7731 0.0370 0.6156 0.0295 0.1450 0.0069 2. (0.99904) BD ( 2)Cu 1 - C 2 ( 74.60%) 0.8637*Cu 1 s( 61.68%)p 0.27( 16.69%)d 0.35( 21.63%) 0.0000 0.7853 -0.0034 0.0000 -0.0913 0.0028 0.0000 0.1964 0.0016 0.0000 -0.3457 -0.0219 -0.2014 -0.0059 0.2247 0.0059 -0.3372 -0.0087 -0.1068 -0.0029 0.0056 -0.0006 ( 25.40%) 0.5040* C 2 s( 0.28%)p99.99( 99.72%) 0.0000 0.0509 -0.0136 0.0592 0.0265 0.1565 -0.0131 -0.9803 -0.0858 3. (0.99813) BD ( 1) C 2 - O 3 ( 28.86%) 0.5372* C 2 s( 23.19%)p 3.31( 76.81%) 0.0002 0.4595 0.1440 0.5463 -0.0702 -0.6732 0.0914 -0.0546 -0.0140 ( 71.14%) 0.8435* O 3 s( 40.61%)p 1.46( 59.39%) 0.0000 0.6366 0.0298 -0.4752 0.0195 0.6049 -0.0240 -0.0351 -0.0018 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 0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 5. (0.99987) 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. (0.99971) 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. (0.99963) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 8. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0002 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 -0.0001 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0029 0.0002 0.0000 0.0101 0.0003 0.0000 0.0082 0.0000 0.0000 0.0014 0.0002 0.1570 0.0001 0.3875 -0.0008 0.4251 -0.0007 -0.7934 0.0003 0.1214 -0.0002 11. (0.99999) LP ( 2)Cu 1 s( 0.17%)p 0.04( 0.01%)d99.99( 99.82%) 0.0000 0.0411 0.0025 0.0000 -0.0013 0.0016 0.0000 0.0020 -0.0024 0.0000 -0.0074 0.0017 0.8216 -0.0005 0.3754 -0.0004 -0.2009 0.0000 0.1885 -0.0001 -0.3261 0.0012 12. (0.99992) LP ( 3)Cu 1 s( 17.08%)p 0.03( 0.55%)d 4.82( 82.36%) 0.0000 0.4129 0.0181 0.0000 -0.0214 0.0052 0.0000 0.0398 -0.0110 0.0000 -0.0547 0.0192 0.1095 -0.0011 -0.3715 0.0004 0.6809 -0.0014 0.1398 -0.0004 -0.4364 0.0015 13. (0.99953) LP ( 4)Cu 1 s( 0.00%)p 1.00( 12.09%)d 7.27( 87.91%) 0.0000 0.0001 0.0000 0.0000 -0.2683 0.0198 0.0000 -0.2137 0.0158 0.0000 -0.0502 0.0037 -0.2265 0.0002 0.6234 -0.0011 0.3967 -0.0008 0.4956 -0.0001 0.1902 -0.0003 14. (0.99715) LP ( 5)Cu 1 s( 3.99%)p 0.34( 1.37%)d23.71( 94.64%) -0.0004 0.1996 0.0076 0.0000 -0.0236 -0.0017 0.0000 0.0534 0.0026 -0.0002 -0.1013 -0.0022 0.4344 -0.0010 -0.2808 0.0010 0.1286 -0.0012 0.1411 -0.0005 0.8015 -0.0008 15. (0.09437) LP*( 6)Cu 1 s( 17.52%)p 4.63( 81.05%)d 0.08( 1.44%) 0.0000 0.4055 -0.1035 0.0000 0.2385 0.0522 0.0000 -0.4666 -0.0965 0.0000 0.7116 0.1317 -0.0194 -0.0005 0.0394 0.0044 -0.0840 -0.0098 -0.0180 -0.0017 0.0698 0.0097 16. (0.00163) LP*( 7)Cu 1 s( 7.62%)p11.56( 88.03%)d 0.57( 4.35%) 0.0000 -0.0120 0.2758 0.0000 0.5273 0.1428 0.0000 -0.5487 -0.1397 0.0000 -0.4825 -0.1688 -0.0032 0.0486 -0.0026 -0.1002 0.0058 0.1623 0.0002 0.0396 -0.0079 -0.0554 17. (0.91616) LP ( 1) C 2 s( 78.01%)p 0.28( 21.99%) -0.0004 0.8829 -0.0238 -0.2966 -0.0122 0.3529 0.0131 0.0833 0.0093 18. (0.98588) LP ( 1) O 3 s( 59.39%)p 0.68( 40.61%) -0.0003 0.7704 -0.0174 0.3968 0.0057 -0.4986 -0.0076 0.0010 0.0018 19. (0.81737) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7741 0.0038 0.6164 0.0030 0.1441 0.0007 20. (0.81443) LP ( 3) O 3 s( 0.05%)p99.99( 99.95%) 0.0000 0.0218 0.0002 -0.1300 0.0007 -0.0679 -0.0023 0.9889 0.0064 21. (0.00070) RY*( 1)Cu 1 s( 65.21%)p 0.40( 26.22%)d 0.13( 8.57%) 0.0000 0.0004 0.8075 0.0000 -0.1049 0.1102 0.0000 0.1086 -0.2333 0.0000 0.0986 0.4039 -0.0098 0.0638 0.0128 0.0538 -0.0233 -0.1506 -0.0062 -0.0081 0.0111 0.2345 22. (0.00009) RY*( 2)Cu 1 s( 0.02%)p99.99( 74.27%)d99.99( 25.72%) 23. (0.00001) RY*( 3)Cu 1 s( 0.03%)p99.99( 85.01%)d99.99( 14.95%) 24. (0.00002) RY*( 4)Cu 1 s( 21.40%)p 3.07( 65.75%)d 0.60( 12.85%) 25. (0.00000) RY*( 5)Cu 1 s( 2.02%)p 1.41( 2.84%)d46.99( 95.13%) 26. (0.00000) RY*( 6)Cu 1 s( 0.64%)p18.01( 11.56%)d99.99( 87.80%) 27. (0.00000) RY*( 7)Cu 1 s( 0.25%)p99.99( 25.16%)d99.99( 74.59%) 28. (0.00000) RY*( 8)Cu 1 s( 0.31%)p15.91( 4.95%)d99.99( 94.74%) 29. (0.00000) RY*( 9)Cu 1 s( 2.06%)p 8.04( 16.53%)d39.59( 81.41%) 30. (0.00747) RY*( 1) C 2 s( 20.07%)p 3.98( 79.93%) 0.0000 -0.0811 0.4406 -0.0890 -0.5547 0.1180 0.6820 -0.0264 0.0621 31. (0.00290) RY*( 2) C 2 s( 5.49%)p17.20( 94.51%) 0.0000 -0.0098 0.2342 -0.0327 0.1426 0.0212 0.0460 0.0846 -0.9560 32. (0.00207) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0370 -0.7731 0.0295 -0.6157 0.0069 -0.1449 33. (0.00003) RY*( 4) C 2 s( 72.96%)p 0.37( 27.04%) 34. (0.00101) RY*( 1) O 3 s( 0.11%)p99.99( 99.89%) 0.0000 0.0022 0.0327 0.0006 0.0657 -0.0023 0.1496 0.0065 -0.9860 35. (0.00067) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0038 0.7740 -0.0030 0.6164 -0.0007 0.1450 36. (0.00007) RY*( 3) O 3 s( 2.88%)p33.74( 97.12%) 37. (0.00003) RY*( 4) O 3 s( 96.97%)p 0.03( 3.03%) 38. (0.18106) BD*( 1)Cu 1 - C 2 ( 25.12%) 0.5012*Cu 1 s( 0.00%)p 1.00( 87.90%)d 0.14( 12.10%) 0.0000 0.0003 0.0000 0.0000 -0.7250 0.0309 0.0000 -0.5773 0.0246 0.0000 -0.1358 0.0058 0.0853 0.0017 -0.2260 -0.0048 -0.1410 -0.0031 -0.1950 -0.0037 -0.0685 -0.0015 ( 74.88%) -0.8653* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.7731 -0.0370 -0.6156 -0.0295 -0.1450 -0.0069 39. (0.17995) BD*( 2)Cu 1 - C 2 ( 25.40%) 0.5040*Cu 1 s( 61.68%)p 0.27( 16.69%)d 0.35( 21.63%) 0.0000 -0.7853 0.0034 0.0000 0.0913 -0.0028 0.0000 -0.1964 -0.0016 0.0000 0.3457 0.0219 0.2014 0.0059 -0.2247 -0.0059 0.3372 0.0087 0.1068 0.0029 -0.0056 0.0006 ( 74.60%) -0.8637* C 2 s( 0.28%)p99.99( 99.72%) 0.0000 -0.0509 0.0136 -0.0592 -0.0265 -0.1565 0.0131 0.9803 0.0858 40. (0.00246) BD*( 1) C 2 - O 3 ( 71.14%) 0.8435* C 2 s( 23.19%)p 3.31( 76.81%) 0.0002 0.4595 0.1440 0.5463 -0.0702 -0.6732 0.0914 -0.0546 -0.0140 ( 28.86%) -0.5372* O 3 s( 40.61%)p 1.46( 59.39%) 0.0000 0.6366 0.0298 -0.4752 0.0195 0.6049 -0.0240 -0.0351 -0.0018 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 40.4 298.6 98.3 218.5 90.0 81.7 38.5 90.0 2. BD ( 2)Cu 1 - C 2 40.4 298.6 -- -- -- 171.1 59.2 36.6 3. BD ( 1) C 2 - O 3 90.1 308.5 95.2 309.3 5.2 92.9 128.1 3.0 18. LP ( 1) O 3 -- -- 89.8 308.5 -- -- -- -- 19. LP ( 2) O 3 -- -- 81.7 38.5 -- -- -- -- 20. LP ( 3) O 3 -- -- 8.4 208.5 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 40.4 298.6 98.3 218.5 90.0 81.7 38.5 90.0 39. BD*( 2)Cu 1 - C 2 40.4 298.6 -- -- -- 171.1 59.2 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 8.59 0.06 0.032 2. BD ( 2)Cu 1 - C 2 / 15. LP*( 6)Cu 1 2.81 0.20 0.032 2. BD ( 2)Cu 1 - C 2 / 34. RY*( 1) O 3 0.59 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 0.90 4.21 0.082 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 0.46 4.75 0.059 6. CR ( 3)Cu 1 / 39. BD*( 2)Cu 1 - C 2 0.40 2.68 0.046 7. CR ( 4)Cu 1 / 39. BD*( 2)Cu 1 - C 2 0.38 2.68 0.045 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 10.85 0.076 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 1.51 0.92 0.153 17. LP ( 1) C 2 / 15. LP*( 6)Cu 1 26.34 0.42 0.134 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 2.22 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 53.47 0.23 0.141 38. BD*( 1)Cu 1 - C 2 / 32. RY*( 3) C 2 0.41 0.41 0.039 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 3.02 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 0.98 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 0.15582 38(g),35(v) 2. BD ( 2)Cu 1 - C 2 0.99904 0.08289 39(g),15(g),34(v) 3. BD ( 1) C 2 - O 3 0.99813 -0.77743 15(v),30(g) 4. CR ( 1)Cu 1 0.99945 -3.92574 15(g),40(v),39(g) 5. CR ( 2)Cu 1 0.99987 -2.45511 6. CR ( 3)Cu 1 0.99971 -2.45679 39(g) 7. CR ( 4)Cu 1 0.99963 -2.45615 39(g) 8. CR ( 1) C 2 0.99991 -9.87843 15(v),36(v) 9. CR ( 1) O 3 0.99993 -18.65682 30(v),15(r) 10. LP ( 1)Cu 1 1.00000 0.07398 11. LP ( 2)Cu 1 0.99999 0.07403 12. LP ( 3)Cu 1 0.99992 0.07871 13. LP ( 4)Cu 1 0.99953 0.08643 14. LP ( 5)Cu 1 0.99715 0.07437 40(v) 15. LP*( 6)Cu 1 0.09437 0.28503 16. LP*( 7)Cu 1 0.00163 0.44226 17. LP ( 1) C 2 0.91616 -0.13567 15(v),24(v),16(v),39(g) 18. LP ( 1) O 3 0.98588 -0.42470 30(v),15(r) 19. LP ( 2) O 3 0.81737 -0.01536 38(v),32(v),35(g) 20. LP ( 3) O 3 0.81443 -0.00797 39(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00070 0.68761 22. RY*( 2)Cu 1 0.00009 0.64196 23. RY*( 3)Cu 1 0.00001 0.50392 24. RY*( 4)Cu 1 0.00002 1.20167 25. RY*( 5)Cu 1 0.00000 1.16778 26. RY*( 6)Cu 1 0.00000 1.12901 27. RY*( 7)Cu 1 0.00000 1.04386 28. RY*( 8)Cu 1 0.00000 1.13947 29. RY*( 9)Cu 1 0.00000 1.14003 30. RY*( 1) C 2 0.00747 0.66978 31. RY*( 2) C 2 0.00290 0.70489 32. RY*( 3) C 2 0.00207 0.62978 33. RY*( 4) C 2 0.00003 1.27218 34. RY*( 1) O 3 0.00101 1.05468 35. RY*( 2) O 3 0.00067 0.99834 36. RY*( 3) O 3 0.00007 0.97076 37. RY*( 4) O 3 0.00003 1.88262 38. BD*( 1)Cu 1 - C 2 0.18106 0.21695 35(v),32(g) 39. BD*( 2)Cu 1 - C 2 0.17995 0.22556 15(g),24(g),34(v),21(g) 40. BD*( 1) C 2 - O 3 0.00246 0.81959 ------------------------------- Total Lewis 22.52546 ( 97.9368%) Valence non-Lewis 0.45947 ( 1.9977%) Rydberg non-Lewis 0.01507 ( 0.0655%) ------------------------------- Total unit 1 23.00000 (100.0000%) Charge unit 1 -1.50000 Sorting of NBOs: 9 8 4 6 7 5 3 18 17 19 Sorting of NBOs: 20 10 11 14 12 2 13 1 38 39 Sorting of NBOs: 15 16 23 32 22 30 21 31 40 36 Sorting of NBOs: 35 27 34 26 28 29 25 24 33 37 Reordering of NBOs for storage: 9 8 4 6 7 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: 35 27 34 26 28 29 25 24 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 -3.92594 2 Cu 1 S Val( 4S) 0.67686 0.16999 3 Cu 1 S Ryd( 5S) 0.00172 1.24307 4 Cu 1 px Cor( 3p) 0.99985 -2.45530 5 Cu 1 px Val( 4p) 0.01358 0.25030 6 Cu 1 px Ryd( 5p) 0.00042 0.40771 7 Cu 1 py Cor( 3p) 0.99970 -2.45708 8 Cu 1 py Val( 4p) 0.05629 0.25269 9 Cu 1 py Ryd( 5p) 0.00113 0.44651 10 Cu 1 pz Cor( 3p) 0.99963 -2.45639 11 Cu 1 pz Val( 4p) 0.16296 0.25143 12 Cu 1 pz Ryd( 5p) 0.00246 0.50814 13 Cu 1 dxy Val( 3d) 0.98951 0.07199 14 Cu 1 dxy Ryd( 4d) 0.00005 1.20222 15 Cu 1 dxz Val( 3d) 0.97706 0.07493 16 Cu 1 dxz Ryd( 4d) 0.00005 1.25143 17 Cu 1 dyz Val( 3d) 0.96482 0.07501 18 Cu 1 dyz Ryd( 4d) 0.00015 1.37296 19 Cu 1 dx2y2 Val( 3d) 0.98970 0.07205 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.18215 21 Cu 1 dz2 Val( 3d) 0.99279 0.07012 22 Cu 1 dz2 Ryd( 4d) 0.00007 1.28723 23 C 2 S Cor( 1S) 0.99991 -9.87724 24 C 2 S Val( 2S) 0.77994 -0.12141 25 C 2 S Ryd( 3S) 0.00806 1.13088 26 C 2 px Val( 2p) 0.32772 0.23795 27 C 2 px Ryd( 3p) 0.00427 0.67560 28 C 2 py Val( 2p) 0.35496 0.25981 29 C 2 py Ryd( 3p) 0.00626 0.74513 30 C 2 pz Val( 2p) 0.41204 0.16619 31 C 2 pz Ryd( 3p) 0.00378 0.76334 32 O 3 S Cor( 1S) 0.99994 -18.65401 33 O 3 S Val( 2S) 0.87282 -0.65890 34 O 3 S Ryd( 3S) 0.00095 1.93568 35 O 3 px Val( 2p) 0.78217 -0.02724 36 O 3 px Ryd( 3p) 0.00045 0.97430 37 O 3 py Val( 2p) 0.79563 -0.04540 38 O 3 py Ryd( 3p) 0.00062 0.95861 39 O 3 pz Val( 2p) 0.82091 -0.00686 40 O 3 pz Ryd( 3p) 0.00129 1.05020 [ 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 -0.32830 8.99867 5.82357 0.00605 14.82830 C 2 0.10307 0.99991 1.87466 0.02236 2.89693 O 3 -0.27477 0.99994 3.27152 0.00332 4.27477 ======================================================================= * Total * -0.50000 10.99852 10.96976 0.03173 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99852 ( 99.9753% of 6) Valence 10.96976 ( 99.7251% 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 0.2392 0.0597 2. C 0.2392 0.0000 0.4929 3. O 0.0597 0.4929 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2989 2. C 0.7321 3. O 0.5525 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3071 -0.0069 2. C 0.3071 0.0000 0.6144 3. O -0.0069 0.6144 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3001 2. C 0.9215 3. O 0.6075 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6126 -0.0867 2. C 0.6126 0.0000 1.2611 3. O -0.0867 1.2611 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5259 2. C 1.8737 3. O 1.1744 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 21.62443 0.37557 6 3 0 8 1 0 0.24 2(2) 0.90 21.64499 0.35501 6 4 0 7 1 0 0.06 3(3) 0.90 21.33896 0.66104 6 4 0 7 3 0 0.24 4(4) 0.90 21.64499 0.35501 6 4 0 7 1 0 0.06 5(1) 0.80 21.69161 0.30839 6 3 0 8 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99851 ( 99.975% of 6) Valence Lewis 10.69310 ( 97.210% of 11) ================== ============================ Total Lewis 21.69161 ( 98.598% of 22) ----------------------------------------------------- Valence non-Lewis 0.29394 ( 1.336% of 22) Rydberg non-Lewis 0.01445 ( 0.066% of 22) ================== ============================ Total non-Lewis 0.30839 ( 1.402% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99878) BD ( 1)Cu 1 - C 2 ( 71.04%) 0.8428*Cu 1 s( 63.96%)p 0.27( 17.48%)d 0.29( 18.56%) 0.0000 0.7996 -0.0172 0.0000 -0.0872 0.0034 0.0000 0.1939 0.0012 0.0000 -0.3591 -0.0234 -0.1827 -0.0070 0.2090 0.0049 -0.3141 -0.0076 -0.0984 -0.0030 0.0088 -0.0007 ( 28.96%) 0.5382* C 2 s( 0.43%)p99.99( 99.57%) 0.0000 0.0630 -0.0186 0.0519 0.0208 0.1645 -0.0029 -0.9776 -0.0989 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 0.7738 -0.0179 0.6162 -0.0142 0.1448 -0.0033 ( 75.02%) 0.8661* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0035 0.6164 0.0028 0.1448 0.0007 3. (0.99824) BD ( 2) C 2 - O 3 ( 28.96%) 0.5382* C 2 s( 23.38%)p 3.28( 76.62%) -0.0002 -0.4618 -0.1434 -0.5458 0.0702 0.6719 -0.0915 0.0573 0.0141 ( 71.04%) 0.8428* O 3 s( 40.84%)p 1.45( 59.16%) 0.0000 -0.6384 -0.0294 0.4736 -0.0193 -0.6040 0.0238 0.0395 0.0017 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 0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 5. (0.99985) 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 -0.0002 0.0000 0.0004 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 6. (0.99970) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0002 0.0000 0.0001 0.0000 7. (0.99963) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 8. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0002 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 -0.0001 0.0000 0.0000 0.0000 10. (0.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 0.0014 0.0007 0.0000 0.0011 0.0005 0.0000 0.0001 0.0001 0.1247 0.0000 0.3957 -0.0010 0.4409 -0.0009 -0.7838 0.0007 0.1383 -0.0003 11. (0.99999) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0056 0.0008 0.0000 0.0009 0.0010 0.0000 -0.0005 -0.0014 0.0000 -0.0033 0.0003 0.8159 -0.0009 0.4128 -0.0006 -0.2386 0.0001 0.1530 -0.0002 -0.2888 0.0013 12. (0.99990) LP ( 3)Cu 1 s( 14.96%)p 0.03( 0.45%)d 5.65( 84.59%) 0.0000 0.3866 0.0115 0.0000 -0.0176 0.0048 0.0000 0.0341 -0.0101 0.0000 -0.0509 0.0172 0.1749 -0.0018 -0.3440 -0.0004 0.6752 -0.0006 0.1516 -0.0004 -0.4670 0.0018 13. (0.99717) LP ( 4)Cu 1 s( 3.38%)p 0.36( 1.21%)d28.27( 95.42%) -0.0004 0.1837 0.0040 0.0000 -0.0207 -0.0019 0.0000 0.0486 0.0029 -0.0002 -0.0964 -0.0023 0.4409 -0.0012 -0.2887 0.0007 0.1420 -0.0007 0.1449 -0.0004 0.7970 -0.0010 14. (0.97558) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 -0.0005 -0.0010 0.0083 -0.0004 -0.0008 0.0066 -0.0001 -0.0002 0.0016 -0.2448 -0.0002 0.6526 0.0003 0.4083 0.0001 0.5551 0.0006 0.1981 0.0001 15. (0.09476) LP*( 6)Cu 1 s( 17.89%)p 4.52( 80.76%)d 0.08( 1.35%) 0.0000 0.4115 -0.0978 0.0000 0.2335 0.0517 0.0000 -0.4612 -0.0957 0.0000 0.7152 0.1310 -0.0167 -0.0024 0.0384 0.0048 -0.0812 -0.0110 -0.0170 -0.0023 0.0679 0.0104 16. (0.00169) LP*( 7)Cu 1 s( 8.24%)p10.62( 87.46%)d 0.52( 4.30%) 0.0000 -0.0152 0.2866 0.0000 0.5301 0.1352 0.0000 -0.5539 -0.1328 0.0000 -0.4754 -0.1575 -0.0031 0.0531 -0.0025 -0.1002 0.0056 0.1611 0.0002 0.0405 -0.0075 -0.0497 17. (0.00075) LP*( 8)Cu 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0003 0.0000 0.7726 0.0210 0.0000 0.6153 0.0166 0.0000 0.1446 0.0041 -0.0004 -0.0009 -0.0001 -0.0296 -0.0005 -0.0295 0.0021 0.0319 -0.0001 -0.0107 18. (0.91610) LP ( 1) C 2 s( 77.66%)p 0.29( 22.34%) -0.0004 0.8809 -0.0233 -0.2988 -0.0120 0.3520 0.0122 0.0991 0.0125 19. (0.98553) LP ( 1) O 3 s( 59.14%)p 0.69( 40.86%) -0.0003 0.7688 -0.0178 0.3980 0.0065 -0.5001 -0.0085 0.0017 0.0016 20. (0.82255) LP ( 2) O 3 s( 0.06%)p99.99( 99.94%) 0.0000 0.0242 0.0001 -0.1330 0.0005 -0.0652 -0.0027 0.9886 0.0089 21. (0.00067) RY*( 1)Cu 1 s( 63.65%)p 0.43( 27.11%)d 0.15( 9.24%) 0.0000 0.0130 0.7977 0.0000 -0.1119 0.1050 0.0000 0.1188 -0.2295 0.0000 0.0898 0.4156 -0.0088 0.0689 0.0120 0.0566 -0.0217 -0.1564 -0.0057 -0.0079 0.0104 0.2430 22. (0.00010) RY*( 2)Cu 1 s( 0.13%)p99.99( 74.70%)d99.99( 25.17%) 23. (0.00002) RY*( 3)Cu 1 s( 22.47%)p 2.91( 65.46%)d 0.54( 12.07%) 24. (0.00000) RY*( 4)Cu 1 s( 0.01%)p 1.00( 82.60%)d 0.21( 17.39%) 25. (0.00000) RY*( 5)Cu 1 s( 2.16%)p 0.61( 1.32%)d44.59( 96.52%) 26. (0.00000) RY*( 6)Cu 1 s( 0.51%)p12.23( 6.24%)d99.99( 93.25%) 27. (0.00000) RY*( 7)Cu 1 s( 0.26%)p99.99( 43.44%)d99.99( 56.30%) 28. (0.00000) RY*( 8)Cu 1 s( 0.20%)p 4.03( 0.82%)d99.99( 98.97%) 29. (0.00000) RY*( 9)Cu 1 s( 2.19%)p 5.14( 11.22%)d39.63( 86.59%) 30. (0.00755) RY*( 1) C 2 s( 21.33%)p 3.69( 78.67%) 0.0000 -0.0815 0.4546 -0.0911 -0.5468 0.1178 0.6818 -0.0147 0.0207 31. (0.00366) RY*( 2) C 2 s( 1.57%)p62.75( 98.43%) 0.0000 -0.0046 0.1252 -0.0250 0.1391 0.0082 0.0545 0.0989 -0.9755 32. (0.00091) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0179 0.7738 0.0142 0.6162 0.0033 0.1448 33. (0.00002) RY*( 4) C 2 s( 75.63%)p 0.32( 24.37%) 34. (0.00126) RY*( 1) O 3 s( 0.27%)p99.99( 99.73%) 0.0000 0.0024 0.0520 0.0005 0.0624 -0.0028 0.1530 0.0090 -0.9848 35. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0035 0.7740 -0.0028 0.6164 -0.0007 0.1448 36. (0.00007) RY*( 3) O 3 s( 4.53%)p21.10( 95.47%) 37. (0.00003) RY*( 4) O 3 s( 95.17%)p 0.05( 4.83%) 38. (0.17093) BD*( 1)Cu 1 - C 2 ( 28.96%) 0.5382*Cu 1 s( 63.96%)p 0.27( 17.48%)d 0.29( 18.56%) 0.0000 -0.7996 0.0172 0.0000 0.0872 -0.0034 0.0000 -0.1939 -0.0012 0.0000 0.3591 0.0234 0.1827 0.0070 -0.2090 -0.0049 0.3141 0.0076 0.0984 0.0030 -0.0088 0.0007 ( 71.04%) -0.8428* C 2 s( 0.43%)p99.99( 99.57%) 0.0000 -0.0630 0.0186 -0.0519 -0.0208 -0.1645 0.0029 0.9776 0.0989 39. (0.02344) 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 0.7738 -0.0179 0.6162 -0.0142 0.1448 -0.0033 ( 24.98%) -0.4998* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0035 0.6164 0.0028 0.1448 0.0007 40. (0.00238) BD*( 2) C 2 - O 3 ( 71.04%) 0.8428* C 2 s( 23.38%)p 3.28( 76.62%) -0.0002 -0.4618 -0.1434 -0.5458 0.0702 0.6719 -0.0915 0.0573 0.0141 ( 28.96%) -0.5382* O 3 s( 40.84%)p 1.45( 59.16%) 0.0000 -0.6384 -0.0294 0.4736 -0.0193 -0.6040 0.0238 0.0395 0.0017 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 40.4 298.6 -- -- -- 170.7 65.8 35.4 2. BD ( 1) C 2 - O 3 90.1 308.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 90.1 308.5 95.4 309.3 5.4 93.2 128.1 3.3 19. LP ( 1) O 3 -- -- 89.7 308.5 -- -- -- -- 20. LP ( 2) O 3 -- -- 8.5 207.1 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 40.4 298.6 -- -- -- 170.7 65.8 35.4 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 2.89 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 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.40 2.69 0.046 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.39 2.69 0.045 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 2.47 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 2.95 0.23 0.033 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 0.72 0.16 0.044 15. LP*( 6)Cu 1 / 23. RY*( 3)Cu 1 1.43 0.92 0.149 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 26.20 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 1.07 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 2.40 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 49.21 0.24 0.137 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.27 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 0.72 0.98 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 0.08332 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 0.99926 -0.09573 3. BD ( 2) C 2 - O 3 0.99824 -0.77672 15(v),30(g) 4. CR ( 1)Cu 1 0.99950 -3.92596 15(g),40(v),38(g) 5. CR ( 2)Cu 1 0.99985 -2.45530 6. CR ( 3)Cu 1 0.99970 -2.45708 38(g) 7. CR ( 4)Cu 1 0.99963 -2.45639 38(g) 8. CR ( 1) C 2 0.99991 -9.87769 15(v),36(v) 9. CR ( 1) O 3 0.99993 -18.65489 30(v),15(r) 10. LP ( 1)Cu 1 0.99999 0.07408 11. LP ( 2)Cu 1 0.99999 0.07399 12. LP ( 3)Cu 1 0.99990 0.07781 13. LP ( 4)Cu 1 0.99717 0.07359 40(v) 14. LP ( 5)Cu 1 0.97558 0.07243 39(v) 15. LP*( 6)Cu 1 0.09476 0.28651 16. LP*( 7)Cu 1 0.00169 0.44946 17. LP*( 8)Cu 1 0.00075 0.25333 18. LP ( 1) C 2 0.91610 -0.13048 15(v),23(v),16(v),38(g) 19. LP ( 1) O 3 0.98553 -0.41836 30(v),15(r) 20. LP ( 2) O 3 0.82255 -0.00815 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00067 0.68563 22. RY*( 2)Cu 1 0.00010 0.64465 23. RY*( 3)Cu 1 0.00002 1.20715 24. RY*( 4)Cu 1 0.00000 0.56376 25. RY*( 5)Cu 1 0.00000 1.17503 26. RY*( 6)Cu 1 0.00000 1.16826 27. RY*( 7)Cu 1 0.00000 0.90537 28. RY*( 8)Cu 1 0.00000 1.16623 29. RY*( 9)Cu 1 0.00000 1.15349 30. RY*( 1) C 2 0.00755 0.67324 31. RY*( 2) C 2 0.00366 0.72647 32. RY*( 3) C 2 0.00091 0.62979 33. RY*( 4) C 2 0.00002 1.25022 34. RY*( 1) O 3 0.00126 1.05732 35. RY*( 2) O 3 0.00015 1.00395 36. RY*( 3) O 3 0.00007 0.99190 37. RY*( 4) O 3 0.00003 1.86178 38. BD*( 1)Cu 1 - C 2 0.17093 0.23002 15(g),23(g),21(g),34(v) 39. BD*( 1) C 2 - O 3 0.02344 0.29770 40. BD*( 2) C 2 - O 3 0.00238 0.82212 ------------------------------- Total Lewis 21.69161 ( 98.5982%) Valence non-Lewis 0.29394 ( 1.3361%) Rydberg non-Lewis 0.01445 ( 0.0657%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 6 7 5 3 19 18 2 Sorting of NBOs: 20 14 13 11 10 12 1 38 17 15 Sorting of NBOs: 39 16 24 32 22 30 21 31 40 27 Sorting of NBOs: 36 35 34 29 28 26 25 23 33 37 Reordering of NBOs for storage: 9 8 4 6 7 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 27 Reordering of NBOs for storage: 36 35 34 29 28 26 25 23 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 Sat May 10 07:37:32 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2-,2)\ZNAMESKI\10-May -2008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CO NBOm2\\-2,2\Cu,-2.1930188396,1.1599174979,-0.9664963914\C,-1.555968766 1,-0.0064233746,0.5932514946\O,-0.7926193942,-0.9646241233,0.591745896 8\\Version=IA64L-G03RevE.01\HF=-309.297943\S2=0.753018\S2-1=0.\S2A=0.7 50003\RMSD=7.245e-09\RMSF=9.399e-05\Thermal=0.\Dipole=1.3035763,-2.250 871,2.614181\PG=CS [SG(C1Cu1O1)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 07:37:33 2008.