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/356649/Gau-31186.inp -scrdir=/scratch/batch/356649/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 31187. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jun-2008 ****************************************** %chk=Cu1CONBOm5.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 Mon Jun 2 04:48:11 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm5 ---------- Symbolic Z-matrix: Charge = -5 Multiplicity = 1 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 2.0491 R2 1.2251 A1 129.6399 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 04:48:13 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 estimate D2E/DX2 ! ! R2 R(2,3) 1.2251 estimate D2E/DX2 ! ! A1 A(1,2,3) 129.6399 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:48:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.049100 3 8 0 0.943412 0.000000 2.830665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049100 0.000000 3 O 2.983738 1.225100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.2512733 3.8038819 3.6998260 Leave Link 202 at Mon Jun 2 04:48:14 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 77.1315303571 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 04:48:15 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 Mon Jun 2 04:48:15 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:48:15 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= -174.903474131555 Leave Link 401 at Mon Jun 2 04:48:16 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -305.359111353084 DIIS: error= 1.62D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -305.359111353084 IErMin= 1 ErrMin= 1.62D-01 ErrMax= 1.62D-01 EMaxC= 1.00D-01 BMatC= 1.44D+00 BMatP= 1.44D+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= -0.316 Goal= None Shift= 0.000 GapD= -0.316 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.82D-01 MaxDP=3.59D+00 OVMax= 7.88D-01 Cycle 2 Pass 1 IDiag 1: E= -306.212001758546 Delta-E= -0.852890405462 Rises=F Damp=T DIIS: error= 8.21D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -306.212001758546 IErMin= 2 ErrMin= 8.21D-02 ErrMax= 8.21D-02 EMaxC= 1.00D-01 BMatC= 3.87D-01 BMatP= 1.44D+00 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.673D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.120D+00 0.112D+01 Gap= -0.021 Goal= None Shift= 0.000 RMSDP=1.34D-01 MaxDP=1.67D+00 DE=-8.53D-01 OVMax= 8.96D-01 Cycle 3 Pass 1 IDiag 1: E= -294.113028631755 Delta-E= 12.098973126791 Rises=F Damp=F DIIS: error= 3.01D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -306.212001758546 IErMin= 2 ErrMin= 8.21D-02 ErrMax= 3.01D-01 EMaxC= 1.00D-01 BMatC= 4.69D+00 BMatP= 3.87D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 10 forward-backward iterations Coeff-En: 0.303D-01 0.818D+00 0.152D+00 Coeff: 0.303D-01 0.818D+00 0.152D+00 Gap= -0.168 Goal= None Shift= 0.000 RMSDP=1.01D-01 MaxDP=1.74D+00 DE= 1.21D+01 OVMax= 6.96D-01 Cycle 4 Pass 1 IDiag 1: E= -306.835193283845 Delta-E= -12.722164652090 Rises=F Damp=F DIIS: error= 9.48D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.835193283845 IErMin= 2 ErrMin= 8.21D-02 ErrMax= 9.48D-02 EMaxC= 1.00D-01 BMatC= 6.46D-01 BMatP= 3.87D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.365D+00 0.830D-02 0.000D+00 0.627D+00 Coeff: 0.365D+00 0.830D-02 0.000D+00 0.627D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.70D-02 MaxDP=8.63D-01 DE=-1.27D+01 OVMax= 3.93D-01 Cycle 5 Pass 1 IDiag 1: E= -306.245320863167 Delta-E= 0.589872420677 Rises=F Damp=F DIIS: error= 2.20D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -306.835193283845 IErMin= 2 ErrMin= 8.21D-02 ErrMax= 2.20D-01 EMaxC= 1.00D-01 BMatC= 1.87D+00 BMatP= 3.87D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.284D+00 0.366D-02 0.000D+00 0.500D+00 0.212D+00 Coeff: 0.284D+00 0.366D-02 0.000D+00 0.500D+00 0.212D+00 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.72D-02 MaxDP=3.66D-01 DE= 5.90D-01 OVMax= 3.76D-01 Cycle 6 Pass 1 IDiag 1: E= -308.147562736944 Delta-E= -1.902241873777 Rises=F Damp=F DIIS: error= 1.54D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.147562736944 IErMin= 6 ErrMin= 1.54D-02 ErrMax= 1.54D-02 EMaxC= 1.00D-01 BMatC= 9.00D-03 BMatP= 3.87D-01 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 Coeff-Com: 0.135D+00-0.209D+00 0.551D-02 0.189D-01 0.294D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.114D+00-0.177D+00 0.466D-02 0.160D-01 0.249D-01 0.102D+01 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.60D-03 MaxDP=8.07D-02 DE=-1.90D+00 OVMax= 6.00D-02 Cycle 7 Pass 1 IDiag 1: E= -308.153989938469 Delta-E= -0.006427201525 Rises=F Damp=F DIIS: error= 1.20D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.153989938469 IErMin= 7 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 9.00D-03 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.118D+00-0.194D+00 0.193D-02 0.203D-01 0.250D-01-0.292D+00 Coeff-Com: 0.132D+01 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: 0.104D+00-0.171D+00 0.170D-02 0.179D-01 0.220D-01-0.257D+00 Coeff: 0.128D+01 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.62D-03 MaxDP=5.62D-02 DE=-6.43D-03 OVMax= 2.65D-02 Cycle 8 Pass 1 IDiag 1: E= -308.135737961342 Delta-E= 0.018251977127 Rises=F Damp=F DIIS: error= 2.33D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -308.153989938469 IErMin= 7 ErrMin= 1.20D-02 ErrMax= 2.33D-02 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 5.22D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Rare condition: small coef for last iteration: 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: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.77D-02 MaxDP=1.25D-01 DE= 1.83D-02 OVMax= 2.02D-01 Cycle 9 Pass 1 IDiag 1: E= -308.014840187932 Delta-E= 0.120897773410 Rises=F Damp=F DIIS: error= 5.75D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -308.153989938469 IErMin= 7 ErrMin= 1.20D-02 ErrMax= 5.75D-02 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 5.22D-03 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 0.000D+00 Coeff-En: 0.000D+00 0.786D+00 0.214D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.786D+00 0.214D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=8.46D-03 MaxDP=6.86D-02 DE= 1.21D-01 OVMax= 1.48D-01 Cycle 10 Pass 1 IDiag 1: E= -308.142094074614 Delta-E= -0.127253886682 Rises=F Damp=F DIIS: error= 1.88D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -308.153989938469 IErMin= 7 ErrMin= 1.20D-02 ErrMax= 1.88D-02 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.22D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.701D+00 0.615D-02 0.000D+00 0.293D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.701D+00 0.615D-02 0.000D+00 0.293D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.08D-03 MaxDP=6.82D-02 DE=-1.27D-01 OVMax= 8.67D-02 Cycle 11 Pass 1 IDiag 1: E= -308.154641224150 Delta-E= -0.012547149536 Rises=F Damp=F DIIS: error= 9.67D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.154641224150 IErMin=11 ErrMin= 9.67D-03 ErrMax= 9.67D-03 EMaxC= 1.00D-01 BMatC= 5.44D-03 BMatP= 5.22D-03 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.67D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.182D-02 0.750D-03 0.257D-04 0.292D-03 0.739D-03 0.220D-02 Coeff-Com: 0.155D+00 0.185D+00-0.990D-01 0.529D+00 0.228D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.483D+00 0.326D-02 0.000D+00 0.709D-01 0.442D+00 Coeff: -0.165D-02 0.678D-03 0.232D-04 0.264D-03 0.667D-03 0.199D-02 Coeff: 0.186D+00 0.167D+00-0.894D-01 0.485D+00 0.249D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.13D-03 MaxDP=2.92D-02 DE=-1.25D-02 OVMax= 1.93D-02 Cycle 12 Pass 1 IDiag 1: E= -308.159061791900 Delta-E= -0.004420567750 Rises=F Damp=F DIIS: error= 8.20D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.159061791900 IErMin=12 ErrMin= 8.20D-04 ErrMax= 8.20D-04 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 5.22D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03 Coeff-Com: -0.385D-02 0.436D-02-0.449D-04 0.982D-03 0.166D-02-0.928D-02 Coeff-Com: 0.397D-01 0.665D-01-0.291D-01 0.148D+00 0.754D-01 0.706D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.381D-02 0.433D-02-0.446D-04 0.974D-03 0.165D-02-0.920D-02 Coeff: 0.394D-01 0.659D-01-0.289D-01 0.147D+00 0.747D-01 0.708D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=2.16D-03 DE=-4.42D-03 OVMax= 2.57D-03 Cycle 13 Pass 1 IDiag 1: E= -308.159063460909 Delta-E= -0.000001669009 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.159063460909 IErMin=12 ErrMin= 8.20D-04 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.10D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03 Coeff-Com: -0.795D-03 0.557D-03-0.121D-04 0.510D-03 0.342D-03 0.333D-03 Coeff-Com: -0.111D-01 0.410D-01-0.616D-02 0.320D-01-0.537D-01-0.567D+00 Coeff-Com: 0.156D+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 0.452D+00 Coeff-En: 0.548D+00 Coeff: -0.789D-03 0.552D-03-0.120D-04 0.506D-03 0.339D-03 0.330D-03 Coeff: -0.110D-01 0.407D-01-0.611D-02 0.317D-01-0.532D-01-0.559D+00 Coeff: 0.156D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=3.42D-03 DE=-1.67D-06 OVMax= 2.86D-03 Cycle 14 Pass 1 IDiag 1: E= -308.159087400616 Delta-E= -0.000023939707 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.159087400616 IErMin=14 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 7.77D-07 BMatP= 3.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.493D-04-0.564D-04-0.436D-05 0.343D-04 0.790D-04 0.212D-02 Coeff-Com: -0.238D-02 0.629D-02-0.285D-02 0.187D-01-0.201D-01-0.331D+00 Coeff-Com: 0.421D+00 0.908D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.262D-02 0.997D+00 Coeff: -0.493D-04-0.563D-04-0.435D-05 0.343D-04 0.789D-04 0.212D-02 Coeff: -0.238D-02 0.628D-02-0.285D-02 0.187D-01-0.201D-01-0.331D+00 Coeff: 0.421D+00 0.908D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=9.18D-04 DE=-2.39D-05 OVMax= 5.28D-04 Cycle 15 Pass 1 IDiag 1: E= -308.159088904353 Delta-E= -0.000001503737 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.159088904353 IErMin=15 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 7.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.464D-04-0.153D-05-0.190D-04 0.190D-04 0.107D-02 Coeff-Com: 0.421D-02-0.278D-02-0.105D-02 0.104D-01 0.411D-02-0.453D-01 Coeff-Com: -0.130D+00 0.215D+00 0.944D+00 Coeff: 0.188D-04-0.464D-04-0.153D-05-0.190D-04 0.190D-04 0.107D-02 Coeff: 0.421D-02-0.278D-02-0.105D-02 0.104D-01 0.411D-02-0.453D-01 Coeff: -0.130D+00 0.215D+00 0.944D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=9.51D-04 DE=-1.50D-06 OVMax= 6.26D-04 Cycle 16 Pass 1 IDiag 1: E= -308.159089233005 Delta-E= -0.000000328653 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.159089233005 IErMin=16 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05-0.231D-05 0.149D-07-0.301D-05-0.838D-06 0.593D-04 Coeff-Com: 0.579D-03-0.289D-03-0.421D-04 0.259D-03 0.680D-03 0.411D-02 Coeff-Com: -0.133D-02 0.832D-02 0.101D+00 0.887D+00 Coeff: 0.115D-05-0.231D-05 0.149D-07-0.301D-05-0.838D-06 0.593D-04 Coeff: 0.579D-03-0.289D-03-0.421D-04 0.259D-03 0.680D-03 0.411D-02 Coeff: -0.133D-02 0.832D-02 0.101D+00 0.887D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.01D-04 DE=-3.29D-07 OVMax= 8.85D-05 Cycle 17 Pass 1 IDiag 1: E= -308.159089240127 Delta-E= -0.000000007121 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.159089240127 IErMin=17 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-07 0.225D-06 0.287D-07 0.684D-07-0.240D-06-0.229D-04 Coeff-Com: -0.787D-04 0.108D-03 0.157D-04-0.251D-03-0.164D-03 0.763D-03 Coeff-Com: 0.580D-02-0.311D-02-0.107D-01 0.138D-01 0.994D+00 Coeff: -0.714D-07 0.225D-06 0.287D-07 0.684D-07-0.240D-06-0.229D-04 Coeff: -0.787D-04 0.108D-03 0.157D-04-0.251D-03-0.164D-03 0.763D-03 Coeff: 0.580D-02-0.311D-02-0.107D-01 0.138D-01 0.994D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.75D-05 DE=-7.12D-09 OVMax= 1.76D-05 Cycle 18 Pass 1 IDiag 1: E= -308.159089240344 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.159089240344 IErMin=18 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 8.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-06 0.132D-06-0.314D-08 0.429D-07 0.569D-08 0.859D-06 Coeff-Com: 0.754D-05-0.920D-05 0.444D-06 0.137D-04-0.382D-05-0.300D-03 Coeff-Com: -0.283D-03 0.914D-04 0.113D-02-0.181D-01-0.148D+00 0.117D+01 Coeff: -0.111D-06 0.132D-06-0.314D-08 0.429D-07 0.569D-08 0.859D-06 Coeff: 0.754D-05-0.920D-05 0.444D-06 0.137D-04-0.382D-05-0.300D-03 Coeff: -0.283D-03 0.914D-04 0.113D-02-0.181D-01-0.148D+00 0.117D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=3.32D-06 DE=-2.18D-10 OVMax= 3.27D-06 Cycle 19 Pass 1 IDiag 1: E= -308.159089240348 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.159089240348 IErMin=19 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 8.62D-14 BMatP= 8.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-07 0.167D-07 0.869D-09 0.255D-07 0.142D-07-0.456D-07 Coeff-Com: -0.638D-06 0.109D-05-0.103D-05 0.777D-05 0.250D-05 0.193D-06 Coeff-Com: -0.916D-04 0.606D-04-0.591D-03 0.211D-02-0.252D-02-0.150D+00 Coeff-Com: 0.115D+01 Coeff: -0.133D-07 0.167D-07 0.869D-09 0.255D-07 0.142D-07-0.456D-07 Coeff: -0.638D-06 0.109D-05-0.103D-05 0.777D-05 0.250D-05 0.193D-06 Coeff: -0.916D-04 0.606D-04-0.591D-03 0.211D-02-0.252D-02-0.150D+00 Coeff: 0.115D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=8.52D-07 DE=-3.52D-12 OVMax= 6.23D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.159089240348 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.50D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.159089240348 IErMin=20 ErrMin= 7.50D-09 ErrMax= 7.50D-09 EMaxC= 1.00D-01 BMatC= 2.83D-15 BMatP= 8.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.44D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.50D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.38D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.40D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.95D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.160D-06-0.114D-06 0.386D-06 0.232D-06-0.262D-05-0.482D-06 Coeff-Com: 0.219D-04 0.342D-04 0.238D-05-0.216D-03 0.108D-02 0.984D-02 Coeff-Com: -0.748D-01-0.151D+00 0.122D+01 Coeff: -0.160D-06-0.114D-06 0.386D-06 0.232D-06-0.262D-05-0.482D-06 Coeff: 0.219D-04 0.342D-04 0.238D-05-0.216D-03 0.108D-02 0.984D-02 Coeff: -0.748D-01-0.151D+00 0.122D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=4.22D-07 DE=-1.14D-13 OVMax= 3.62D-07 Cycle 21 Pass 1 IDiag 1: E= -308.159089240348 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.02D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.159089240348 IErMin=16 ErrMin= 1.02D-09 ErrMax= 1.02D-09 EMaxC= 1.00D-01 BMatC= 4.56D-17 BMatP= 2.83D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.43D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.236D-07 0.324D-07-0.345D-09 0.337D-07-0.298D-06-0.480D-05 Coeff-Com: 0.449D-05 0.282D-05 0.242D-04-0.231D-03-0.144D-02 0.188D-01 Coeff-Com: -0.197D-01-0.212D+00 0.121D+01 Coeff: -0.236D-07 0.324D-07-0.345D-09 0.337D-07-0.298D-06-0.480D-05 Coeff: 0.449D-05 0.282D-05 0.242D-04-0.231D-03-0.144D-02 0.188D-01 Coeff: -0.197D-01-0.212D+00 0.121D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=9.35D-08 DE=-2.27D-13 OVMax= 8.18D-08 SCF Done: E(RB+HF-LYP) = -308.159089240 A.U. after 21 cycles Convg = 0.4874D-08 -V/T = 2.2813 S**2 = 0.0000 KE= 2.405074334707D+02 PE=-9.231225523481D+02 EE= 2.973244992799D+02 Leave Link 502 at Mon Jun 2 04:48:18 2008, MaxMem= 1468006400 cpu: 6.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.55936 -9.66528 -3.62847 -2.14198 -2.13378 Alpha occ. eigenvalues -- -2.13206 -0.45758 0.09331 0.21436 0.22170 Alpha occ. eigenvalues -- 0.25473 0.38878 0.38905 0.39561 0.39567 Alpha occ. eigenvalues -- 0.40072 0.50297 0.52339 0.52881 Alpha virt. eigenvalues -- 0.56479 0.59600 0.59802 0.71951 0.74320 Alpha virt. eigenvalues -- 0.75114 0.84107 0.93387 0.96862 1.13170 Alpha virt. eigenvalues -- 1.25261 1.26228 1.32867 1.35643 1.48690 Alpha virt. eigenvalues -- 1.48755 1.54659 1.57470 1.68324 2.30121 Alpha virt. eigenvalues -- 2.59780 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.55936 -9.66528 -3.62847 -2.14198 -2.13378 1 1 Cu 1S 0.00011 0.00080 1.00228 -0.00093 0.00000 2 2S 0.00015 0.00131 0.00911 -0.00502 0.00000 3 3S -0.00005 0.00090 -0.00278 0.00016 0.00000 4 4PX -0.00001 0.00000 0.00025 0.10001 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99779 6 4PZ -0.00001 0.00011 -0.00234 0.99237 0.00000 7 5PX -0.00022 0.00013 0.00011 0.00167 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01741 9 5PZ 0.00005 0.00198 -0.00098 0.01201 0.00000 10 6PX -0.00007 0.00000 -0.00004 -0.00083 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00623 12 6PZ -0.00013 -0.00018 0.00042 -0.00428 0.00000 13 7D 0 0.00001 0.00001 0.00193 -0.00095 0.00000 14 7D+1 0.00002 0.00002 0.00030 -0.00001 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00121 16 7D+2 -0.00001 0.00000 -0.00028 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00008 18 8D 0 -0.00010 0.00032 -0.00006 -0.00119 0.00000 19 8D+1 -0.00012 -0.00006 0.00007 0.00004 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00038 21 8D+2 0.00002 0.00001 0.00003 0.00006 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00007 0.99777 -0.00019 -0.00122 0.00000 24 2S -0.00003 0.01340 -0.00061 -0.00070 0.00000 25 3S 0.00223 -0.00565 0.00151 0.00776 0.00000 26 4PX 0.00004 0.00256 0.00013 0.00104 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00039 28 4PZ 0.00001 0.00174 -0.00007 -0.00399 0.00000 29 5PX 0.00114 -0.00074 0.00010 0.00210 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00133 31 5PZ 0.00096 0.00142 -0.00202 -0.00623 0.00000 32 3 O 1S 0.99883 -0.00013 0.00000 0.00004 0.00000 33 2S 0.00660 0.00035 -0.00001 0.00121 0.00000 34 3S -0.00478 -0.00166 0.00028 -0.00298 0.00000 35 4PX -0.00119 0.00028 0.00005 0.00004 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00004 37 4PZ -0.00093 0.00031 -0.00022 -0.00070 0.00000 38 5PX 0.00127 0.00153 -0.00029 -0.00067 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 40 5PZ 0.00098 0.00077 0.00111 0.00542 0.00000 6 7 8 9 10 O O O O O EIGENVALUES -- -2.13206 -0.45758 0.09331 0.21436 0.22170 1 1 Cu 1S -0.00058 -0.00482 -0.00878 -0.01501 0.00000 2 2S -0.00010 0.00368 0.05307 0.06602 0.00000 3 3S -0.00016 -0.00845 -0.03354 -0.00566 0.00000 4 4PX 0.99275 -0.00110 -0.00090 -0.00498 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00675 6 4PZ -0.10009 -0.00417 -0.02514 -0.03150 0.00000 7 5PX 0.01732 0.00503 0.01909 0.00597 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00209 9 5PZ -0.00179 0.00211 0.01982 0.02067 0.00000 10 6PX -0.00628 0.00286 -0.01196 0.01072 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.02099 12 6PZ 0.00045 -0.00207 -0.02958 -0.00950 0.00000 13 7D 0 0.00008 0.00242 0.05435 0.10558 0.00000 14 7D+1 -0.00117 0.00187 0.00353 0.03268 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.05186 16 7D+2 0.00008 0.00004 -0.00015 0.00335 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00329 18 8D 0 0.00003 0.00972 0.02576 0.02432 0.00000 19 8D+1 0.00028 -0.00047 0.00597 0.01485 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01601 21 8D+2 0.00002 0.00048 -0.00087 0.00207 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00265 23 2 C 1S 0.00011 -0.10927 -0.15716 -0.01507 0.00000 24 2S 0.00013 0.22833 0.37401 0.02557 0.00000 25 3S 0.00131 0.08544 0.24084 0.07773 0.00000 26 4PX 0.00065 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5PY 0.00000 0.00000 0.00000 0.00000 -0.00140 40 5PZ 0.00001 0.00000 -0.00375 -0.00111 0.00000 21 22 23 24 25 21 8D+2 0.16154 22 8D-2 0.00000 0.16155 23 2 C 1S 0.00000 0.00000 2.09272 24 2S 0.00000 0.00000 -0.04975 0.50206 25 3S 0.00000 0.00000 -0.03743 0.33851 0.51526 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00013 0.00146 33 2S 0.00000 0.00000 -0.00013 0.00079 -0.01816 34 3S 0.00002 0.00000 0.00255 -0.04469 -0.06693 35 4PX 0.00000 0.00000 -0.00215 0.03635 -0.01186 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00157 0.02576 -0.00116 38 5PX 0.00001 0.00000 -0.00167 0.01611 -0.01753 39 5PY 0.00000 0.00005 0.00000 0.00000 0.00000 40 5PZ 0.00007 0.00000 -0.00121 0.01214 0.00045 26 27 28 29 30 26 4PX 0.52093 27 4PY 0.00000 0.29935 28 4PZ 0.00000 0.00000 0.49658 29 5PX 0.03223 0.00000 0.00000 0.04902 30 5PY 0.00000 0.03940 0.00000 0.00000 0.02236 31 5PZ 0.00000 0.00000 0.00326 0.00000 0.00000 32 3 O 1S -0.00280 0.00000 -0.00159 -0.00037 0.00000 33 2S 0.03584 0.00000 0.01956 0.00652 0.00000 34 3S 0.02320 0.00000 0.00673 0.01872 0.00000 35 4PX 0.02306 0.00000 0.09382 0.00227 0.00000 36 4PY 0.00000 0.05819 0.00000 0.00000 0.01383 37 4PZ 0.09199 0.00000 0.00163 -0.00394 0.00000 38 5PX -0.00094 0.00000 0.03610 0.00294 0.00000 39 5PY 0.00000 0.06205 0.00000 0.00000 0.01784 40 5PZ 0.03326 0.00000 -0.00029 -0.00598 0.00000 31 32 33 34 35 31 5PZ 0.03783 32 3 O 1S -0.00004 2.11730 33 2S 0.00167 -0.06952 0.58872 34 3S 0.00843 -0.04542 0.41444 0.51882 35 4PX 0.00190 0.00000 0.00000 0.00000 0.84567 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01276 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00259 0.00000 0.00000 0.00000 0.15461 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.02207 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82982 37 4PZ 0.00000 0.86672 38 5PX 0.00000 0.00000 0.12934 39 5PY 0.19638 0.00000 0.00000 0.18598 40 5PZ 0.00000 0.17976 0.00000 0.00000 0.16304 Gross orbital populations: 1 1 1 Cu 1S 2.00445 2 2S 0.53440 3 3S 0.52221 4 4PX 1.99541 5 4PY 1.99542 6 4PZ 1.99567 7 5PX -0.21233 8 5PY -0.21943 9 5PZ -0.10015 10 6PX 2.20538 11 6PY 2.14683 12 6PZ 1.13220 13 7D 0 1.58473 14 7D+1 1.66094 15 7D-1 1.62910 16 7D+2 1.68956 17 7D-2 1.68970 18 8D 0 0.31186 19 8D+1 0.31380 20 8D-1 0.31839 21 8D+2 0.31022 22 8D-2 0.31020 23 2 C 1S 1.99843 24 2S 0.87875 25 3S 0.79281 26 4PX 0.76872 27 4PY 0.47985 28 4PZ 0.75022 29 5PX 0.09239 30 5PY 0.12211 31 5PZ 0.02240 32 3 O 1S 1.99922 33 2S 0.97379 34 3S 0.82094 35 4PX 1.14048 36 4PY 1.09210 37 4PZ 1.15723 38 5PX 0.30470 39 5PY 0.43572 40 5PZ 0.35157 Condensed to atoms (all electrons): 1 2 3 1 Cu 23.750547 0.207660 -0.139631 2 C 0.207660 5.188537 0.509479 3 O -0.139631 0.509479 7.905901 Mulliken atomic charges: 1 1 Cu -4.818576 2 C 0.094324 3 O -0.275749 Sum of Mulliken charges= -5.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -4.818576 2 C 0.094324 3 O -0.275749 Sum of Mulliken charges= -5.00000 Electronic spatial extent (au): = 705.4939 Charge= -5.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3850 Y= 0.0000 Z= 1.8303 Tot= 1.8704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -172.6753 YY= -167.0575 ZZ= -146.0826 XY= 0.0000 XZ= -8.6453 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7369 YY= -5.1190 ZZ= 15.8559 XY= 0.0000 XZ= -8.6453 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8123 YYY= 0.0000 ZZZ= -67.5779 XYY= -1.8875 XXY= 0.0000 XXZ= -17.4241 XZZ= -8.6544 YZZ= 0.0000 YYZ= -11.8059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2044.0196 YYYY= -1940.5394 ZZZZ= -1861.5083 XXXY= 0.0000 XXXZ= -109.8565 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -132.1000 ZZZY= 0.0000 XXYY= -663.7170 XXZZ= -650.8912 YYZZ= -616.4265 XXYZ= 0.0000 YYXZ= -34.5138 ZZXY= 0.0000 N-N= 7.713153035706D+01 E-N=-9.231225521318D+02 KE= 2.405074334707D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.55936 29.12520 2 O -9.66528 15.97377 3 O -3.62847 2.68784 4 O -2.14198 5.08897 5 O -2.13378 5.09285 6 O -2.13206 5.09278 7 O -0.45758 2.77186 8 O 0.09331 2.43195 9 O 0.21436 1.98501 10 O 0.22170 1.94760 11 O 0.25473 2.02606 12 O 0.38878 9.03366 13 O 0.38905 9.10638 14 O 0.39561 9.34393 15 O 0.39567 9.35371 16 O 0.40072 8.35098 17 O 0.50297 0.58744 18 O 0.52339 0.16615 19 O 0.52881 0.08758 20 V 0.56479 0.82641 21 V 0.59600 1.91435 22 V 0.59802 1.42234 23 V 0.71951 0.50116 24 V 0.74320 0.59439 25 V 0.75114 0.60763 26 V 0.84107 1.37462 27 V 0.93387 1.67792 28 V 0.96862 1.39109 29 V 1.13170 2.25439 30 V 1.25261 2.18218 31 V 1.26228 3.58965 32 V 1.32867 2.84707 33 V 1.35643 2.84857 34 V 1.48690 4.30596 35 V 1.48755 4.28833 36 V 1.54659 4.24670 37 V 1.57470 4.24125 38 V 1.68324 4.42731 39 V 2.30121 3.95118 40 V 2.59780 1.68906 Total kinetic energy from orbitals= 2.405074334707D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 04:48:18 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm5 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99820 -3.61221 2 Cu 1 S Val( 4S) 0.86179 0.53688 3 Cu 1 S Ryd( 5S) 0.00359 1.55089 4 Cu 1 px Cor( 3p) 1.99987 -2.13176 5 Cu 1 px Val( 4p) 1.95239 0.52903 6 Cu 1 px Ryd( 5p) 0.00095 0.76449 7 Cu 1 py Cor( 3p) 1.99987 -2.13340 8 Cu 1 py Val( 4p) 1.90783 0.52674 9 Cu 1 py Ryd( 5p) 0.00013 0.75265 10 Cu 1 pz Cor( 3p) 1.99870 -2.13787 11 Cu 1 pz Val( 4p) 1.02349 0.52797 12 Cu 1 pz Ryd( 5p) 0.00470 1.15760 13 Cu 1 dxy Val( 3d) 1.99991 0.39558 14 Cu 1 dxy Ryd( 4d) 0.00001 1.48645 15 Cu 1 dxz Val( 3d) 1.97964 0.39139 16 Cu 1 dxz Ryd( 4d) 0.00009 1.58952 17 Cu 1 dyz Val( 3d) 1.95304 0.39304 18 Cu 1 dyz Ryd( 4d) 0.00003 1.53882 19 Cu 1 dx2y2 Val( 3d) 1.99982 0.39559 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 1.48838 21 Cu 1 dz2 Val( 3d) 1.91580 0.39384 22 Cu 1 dz2 Ryd( 4d) 0.00093 1.84119 23 C 2 S Cor( 1S) 1.99986 -9.56740 24 C 2 S Val( 2S) 1.53452 0.20111 25 C 2 S Ryd( 3S) 0.02131 1.36451 26 C 2 px Val( 2p) 0.80114 0.58641 27 C 2 px Ryd( 3p) 0.01652 0.97811 28 C 2 py Val( 2p) 0.56986 0.51539 29 C 2 py Ryd( 3p) 0.00182 0.94976 30 C 2 pz Val( 2p) 0.83925 0.53422 31 C 2 pz Ryd( 3p) 0.00999 1.11814 32 O 3 S Cor( 1S) 1.99986 -18.33139 33 O 3 S Val( 2S) 1.74615 -0.33567 34 O 3 S Ryd( 3S) 0.00198 2.25369 35 O 3 px Val( 2p) 1.62496 0.27695 36 O 3 px Ryd( 3p) 0.00270 1.29285 37 O 3 py Val( 2p) 1.56661 0.31898 38 O 3 py Ryd( 3p) 0.00087 1.32175 39 O 3 pz Val( 2p) 1.65812 0.28368 40 O 3 pz Ryd( 3p) 0.00369 1.31060 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -4.60080 17.99664 15.59371 0.01046 33.60080 C 2 0.20572 1.99986 3.74478 0.04965 5.79428 O 3 -0.60491 1.99986 6.59583 0.00923 8.60491 ======================================================================= * Total * -5.00000 21.99636 25.93431 0.06933 48.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99636 ( 99.9697% of 12) Valence 25.93431 ( 99.7474% of 26) Natural Minimal Basis 47.93067 ( 99.8556% of 48) Natural Rydberg Basis 0.06933 ( 0.1444% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.86)3d( 9.85)4p( 4.88)5p( 0.01) C 2 [core]2S( 1.53)2p( 2.21)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.75)2p( 4.85)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.1247 0.2810 2. C 1.1247 0.0000 1.8859 3. O 0.2810 1.8859 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.4056 2. C 3.0106 3. O 2.1669 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6648 -0.0529 2. C 0.6648 0.0000 1.2119 3. O -0.0529 1.2119 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6119 2. C 1.8767 3. O 1.1591 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7605 0.1198 2. C 0.7605 0.0000 0.4410 3. O 0.1198 0.4410 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.8803 2. C 1.2015 3. O 0.5608 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.03212 0.96788 6 5 0 8 4 5 0.28 2(2) 1.90 46.19957 1.80043 6 6 0 7 4 5 0.12 3(3) 1.90 46.73564 1.26436 6 5 0 8 4 5 0.28 4(4) 1.90 46.19957 1.80043 6 6 0 7 4 5 0.12 5(5) 1.90 46.73564 1.26436 6 5 0 8 4 5 0.28 6(6) 1.90 46.19957 1.80043 6 6 0 7 4 5 0.12 7(7) 1.90 46.73564 1.26436 6 5 0 8 4 5 0.28 8(8) 1.90 46.19957 1.80043 6 6 0 7 4 5 0.12 9(9) 1.90 46.73564 1.26436 6 5 0 8 4 5 0.28 10(1) 1.80 47.13345 0.86655 6 3 0 10 1 4 1.12 11(2) 1.80 47.13904 0.86096 6 4 0 9 1 5 0.28 12(3) 1.80 46.56293 1.43707 6 4 0 9 3 5 1.12 13(4) 1.80 47.13904 0.86096 6 4 0 9 1 5 0.28 14(1) 1.70 47.13904 0.86096 6 4 0 9 0 5 0.28 15(2) 1.70 46.56293 1.43707 6 4 0 9 3 5 1.12 16(3) 1.70 47.13904 0.86096 6 4 0 9 0 5 0.28 17(1) 1.60 47.24701 0.75299 6 3 0 10 0 3 0.28 18(2) 1.60 47.24701 0.75299 6 3 0 10 0 3 0.28 19(1) 1.50 46.34923 1.65077 6 1 0 12 0 3 1.12 20(2) 1.50 46.34923 1.65077 6 1 0 12 0 3 1.12 21(1) 1.60 47.24701 0.75299 6 3 0 10 0 3 0.28 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99635 ( 99.970% of 12) Valence Lewis 25.25066 ( 97.118% of 26) ================== ============================ Total Lewis 47.24701 ( 98.431% of 48) ----------------------------------------------------- Valence non-Lewis 0.71855 ( 1.497% of 48) Rydberg non-Lewis 0.03444 ( 0.072% of 48) ================== ============================ Total non-Lewis 0.75299 ( 1.569% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99685) BD ( 1)Cu 1 - C 2 ( 71.73%) 0.8469*Cu 1 s( 33.05%)p 1.62( 53.68%)d 0.40( 13.27%) 0.0000 -0.5749 -0.0081 0.0000 -0.2699 -0.0181 0.0000 0.0000 0.0000 0.0000 0.6809 -0.0036 0.0000 0.0000 -0.1760 -0.0040 0.0000 0.0000 0.0166 0.0010 -0.3181 -0.0153 ( 28.27%) 0.5317* C 2 s( 0.15%)p99.99( 99.85%) -0.0001 0.0196 0.0333 -0.6354 -0.0601 0.0000 0.0000 0.7678 0.0397 2. (1.99999) BD ( 1) C 2 - O 3 ( 23.26%) 0.4822* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0234 0.0000 0.0000 ( 76.74%) 0.8760* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0016 0.0000 0.0000 3. (1.99772) BD ( 2) C 2 - O 3 ( 28.67%) 0.5355* C 2 s( 23.94%)p 3.18( 76.06%) 0.0000 0.4635 0.1567 0.6780 -0.0745 0.0000 0.0000 0.5399 -0.0631 ( 71.33%) 0.8446* O 3 s( 40.04%)p 1.50( 59.96%) 0.0000 0.6321 0.0293 -0.6000 0.0265 0.0000 0.0000 -0.4884 0.0185 4. (1.99820) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99987) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) 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 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99869) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99986) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99986) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0024 0.0000 0.0000 0.0000 0.9995 -0.0023 0.0000 0.0000 0.0322 0.0005 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0054 -0.0008 0.0000 0.0122 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0005 0.0000 0.0000 0.0482 0.0006 0.0000 0.0000 0.9987 -0.0024 -0.0032 0.0002 12. (1.99917) LP ( 3)Cu 1 s( 8.72%)p 0.45( 3.90%)d10.02( 87.38%) 0.0000 0.2950 -0.0135 0.0000 0.1536 0.0041 0.0000 0.0000 0.0000 0.0000 -0.1216 0.0237 0.0000 0.0000 0.0184 -0.0005 0.0000 0.0000 -0.0079 0.0000 -0.9346 0.0016 13. (1.99865) LP ( 4)Cu 1 s( 0.00%)p 1.00( 33.47%)d 1.99( 66.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5785 -0.0008 0.0000 0.0000 0.0000 -0.0253 0.0002 0.0000 0.0000 0.8153 -0.0001 0.0000 0.0000 0.0000 0.0000 14. (1.99597) LP ( 5)Cu 1 s( 0.09%)p99.99( 11.70%)d99.99( 88.21%) -0.0003 0.0302 0.0033 0.0001 0.3369 0.0009 0.0000 0.0000 0.0000 -0.0001 -0.0590 -0.0063 0.0000 0.0000 -0.9368 0.0011 0.0000 0.0000 0.0409 -0.0002 0.0536 0.0004 15. (1.99148) LP ( 6)Cu 1 s( 3.61%)p24.15( 87.26%)d 2.53( 9.13%) -0.0001 0.1891 -0.0192 0.0001 -0.8867 0.0140 0.0000 0.0000 0.0000 -0.0001 -0.2936 0.0065 0.0000 0.0000 -0.2964 -0.0014 0.0000 0.0000 0.0227 -0.0001 -0.0534 0.0058 16. (1.86232) LP ( 7)Cu 1 s( 0.00%)p 1.00( 66.53%)d 0.50( 33.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.8156 0.0079 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 0.5781 0.0039 0.0000 0.0000 0.0000 0.0000 17. (0.22225) LP*( 8)Cu 1 s( 53.89%)p 0.82( 44.08%)d 0.04( 2.03%) 0.0000 0.7304 0.0730 0.0000 -0.0584 -0.0019 0.0000 0.0000 0.0000 0.0000 0.6515 0.1138 0.0000 0.0000 -0.0311 -0.0043 0.0000 0.0000 0.0013 -0.0018 0.1374 0.0206 18. (1.80237) LP ( 1) C 2 s( 77.82%)p 0.29( 22.18%) -0.0001 0.8817 -0.0271 -0.3517 -0.0128 0.0000 0.0000 -0.3121 -0.0241 19. (1.96219) LP ( 1) O 3 s( 59.59%)p 0.68( 40.41%) -0.0003 0.7718 -0.0175 0.4380 0.0063 0.0000 0.0000 0.4604 0.0132 20. (1.64395) LP ( 2) O 3 s( 0.39%)p99.99( 99.61%) 0.0002 0.0626 0.0025 0.6688 0.0013 0.0000 0.0000 -0.7408 -0.0083 21. (0.00176) RY*( 1)Cu 1 s( 71.39%)p 0.35( 24.88%)d 0.05( 3.73%) 0.0000 -0.0007 0.8449 0.0000 -0.0158 0.1974 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.4578 0.0000 0.0000 -0.0002 0.1804 0.0000 0.0000 0.0005 0.0139 -0.0252 -0.0625 22. (0.00038) RY*( 2)Cu 1 s( 0.84%)p35.32( 29.59%)d83.06( 69.57%) 0.0000 -0.0299 0.0865 0.0000 0.0034 0.2998 0.0000 0.0000 0.0000 0.0000 -0.0281 0.4530 0.0000 0.0000 -0.0004 0.1271 0.0000 0.0000 -0.0005 0.0536 0.0048 -0.8226 23. (0.00013) RY*( 3)Cu 1 s( 24.39%)p 2.72( 66.38%)d 0.38( 9.23%) 0.0000 -0.0910 0.4854 0.0000 -0.0025 -0.4425 0.0000 0.0000 0.0000 0.0000 -0.0792 0.6795 0.0000 0.0000 -0.0025 0.0334 0.0000 0.0000 0.0009 -0.1429 -0.0102 0.2658 24. (0.00001) RY*( 4)Cu 1 s( 0.32%)p99.99( 76.62%)d71.00( 23.06%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 3.38%)p 0.15( 0.52%)d28.39( 96.09%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.31%)p 4.46( 1.37%)d99.99( 98.32%) 29. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.02149) RY*( 1) C 2 s( 22.38%)p 3.47( 77.62%) 0.0000 -0.0825 0.4658 -0.0792 -0.7514 0.0000 0.0000 -0.1198 -0.4371 31. (0.00255) RY*( 2) C 2 s( 0.05%)p99.99( 99.95%) 0.0000 0.0193 0.0098 0.0469 -0.4969 0.0000 0.0000 -0.0457 0.8650 32. (0.00185) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 0.9997 0.0000 0.0000 33. (0.00096) RY*( 4) C 2 s( 75.67%)p 0.32( 24.33%) 0.0000 -0.0128 0.8698 -0.0670 0.4233 0.0000 0.0000 -0.0717 0.2334 34. (0.00322) RY*( 1) O 3 s( 1.86%)p52.69( 98.14%) 0.0000 0.0082 0.1362 -0.0007 0.4545 0.0000 0.0000 0.0111 -0.8801 35. (0.00116) RY*( 2) O 3 s( 3.51%)p27.51( 96.49%) 0.0000 0.0274 0.1853 -0.0111 -0.8842 0.0000 0.0000 -0.0039 -0.4277 36. (0.00085) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 1.0000 0.0000 0.0000 37. (0.00007) RY*( 4) O 3 s( 94.61%)p 0.06( 5.39%) 38. (0.35259) BD*( 1)Cu 1 - C 2 ( 28.27%) 0.5317*Cu 1 s( 33.05%)p 1.62( 53.68%)d 0.40( 13.27%) 0.0000 0.5749 0.0081 0.0000 0.2699 0.0181 0.0000 0.0000 0.0000 0.0000 -0.6809 0.0036 0.0000 0.0000 0.1760 0.0040 0.0000 0.0000 -0.0166 -0.0010 0.3181 0.0153 ( 71.73%) -0.8469* C 2 s( 0.15%)p99.99( 99.85%) 0.0001 -0.0196 -0.0333 0.6354 0.0601 0.0000 0.0000 -0.7678 -0.0397 39. (0.13647) BD*( 1) C 2 - O 3 ( 76.74%) 0.8760* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0234 0.0000 0.0000 ( 23.26%) -0.4822* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0016 0.0000 0.0000 40. (0.00724) BD*( 2) C 2 - O 3 ( 71.33%) 0.8446* C 2 s( 23.94%)p 3.18( 76.06%) 0.0000 0.4635 0.1567 0.6780 -0.0745 0.0000 0.0000 0.5399 -0.0631 ( 28.67%) -0.5355* O 3 s( 40.04%)p 1.50( 59.96%) 0.0000 0.6321 0.0293 -0.6000 0.0265 0.0000 0.0000 -0.4884 0.0185 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 157.0 0.0 157.0 40.7 180.0 139.3 2. BD ( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 50.4 0.0 51.7 0.0 1.3 -- -- -- 13. LP ( 4)Cu 1 -- -- 90.0 270.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 108.2 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 17. LP*( 8)Cu 1 -- -- 4.5 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 43.2 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 138.2 0.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 157.0 0.0 157.0 40.7 180.0 139.3 39. BD*( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 1.19 0.13 0.012 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.69 0.93 0.035 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 14.85 0.10 0.038 3. BD ( 2) C 2 - O 3 / 17. LP*( 8)Cu 1 5.31 1.02 0.070 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.34 1.44 0.039 4. CR ( 1)Cu 1 / 17. LP*( 8)Cu 1 1.86 4.18 0.084 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 2.25 4.16 0.095 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.18 4.76 0.067 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.65 2.69 0.065 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 4.76 10.14 0.208 9. CR ( 1) O 3 / 17. LP*( 8)Cu 1 1.23 18.90 0.144 9. CR ( 1) O 3 / 30. RY*( 1) C 2 4.92 19.32 0.277 12. LP ( 3)Cu 1 / 17. LP*( 8)Cu 1 0.68 0.17 0.010 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.51 0.51 0.014 13. LP ( 4)Cu 1 / 39. BD*( 1) C 2 - O 3 1.37 0.18 0.014 15. LP ( 6)Cu 1 / 30. RY*( 1) C 2 1.07 0.47 0.020 15. LP ( 6)Cu 1 / 40. BD*( 2) C 2 - O 3 3.05 0.63 0.039 16. LP ( 7)Cu 1 / 39. BD*( 1) C 2 - O 3 11.69 0.13 0.035 17. LP*( 8)Cu 1 / 21. RY*( 1)Cu 1 1.25 0.42 0.061 17. LP*( 8)Cu 1 / 23. RY*( 3)Cu 1 3.53 1.16 0.171 17. LP*( 8)Cu 1 / 24. RY*( 4)Cu 1 1.22 0.52 0.068 18. LP ( 1) C 2 / 17. LP*( 8)Cu 1 62.98 0.39 0.141 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.94 0.81 0.026 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 2.45 1.55 0.058 18. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.67 0.91 0.023 19. LP ( 1) O 3 / 17. LP*( 8)Cu 1 7.22 0.67 0.065 19. LP ( 1) O 3 / 30. RY*( 1) C 2 12.49 1.09 0.104 20. LP ( 2) O 3 / 31. RY*( 2) C 2 3.33 0.75 0.049 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.70 1.06 0.027 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 102.39 0.23 0.138 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 14.37 0.03 0.032 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.77 0.45 0.039 38. BD*( 1)Cu 1 - C 2 / 31. RY*( 2) C 2 0.62 0.52 0.038 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.84 0.83 0.056 39. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 1.48 0.33 0.075 39. BD*( 1) C 2 - O 3 / 36. RY*( 3) O 3 0.63 0.71 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99685 0.44516 38(g),34(v),17(g) 2. BD ( 1) C 2 - O 3 1.99999 0.22352 3. BD ( 2) C 2 - O 3 1.99772 -0.44714 17(v),30(g) 4. CR ( 1)Cu 1 1.99820 -3.61221 38(g),17(g),40(v) 5. CR ( 2)Cu 1 1.99987 -2.13176 6. CR ( 3)Cu 1 1.99986 -2.13342 7. CR ( 4)Cu 1 1.99869 -2.13787 38(g) 8. CR ( 1) C 2 1.99986 -9.56752 17(v) 9. CR ( 1) O 3 1.99986 -18.33226 30(v),17(r) 10. LP ( 1)Cu 1 1.99999 0.39549 11. LP ( 2)Cu 1 1.99999 0.39550 12. LP ( 3)Cu 1 1.99917 0.40236 17(g) 13. LP ( 4)Cu 1 1.99865 0.43549 39(v),32(v) 14. LP ( 5)Cu 1 1.99597 0.40602 15. LP ( 6)Cu 1 1.99148 0.51642 40(v),30(v) 16. LP ( 7)Cu 1 1.86232 0.48445 39(v) 17. LP*( 8)Cu 1 0.22225 0.57237 38(g),23(g),21(g),24(g) 18. LP ( 1) C 2 1.80237 0.18368 17(v),23(v),21(v),24(v) 19. LP ( 1) O 3 1.96219 -0.09696 30(v),17(r) 20. LP ( 2) O 3 1.64395 0.31495 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00176 0.99520 22. RY*( 2)Cu 1 0.00038 1.46825 23. RY*( 3)Cu 1 0.00013 1.73181 24. RY*( 4)Cu 1 0.00001 1.09584 25. RY*( 5)Cu 1 0.00000 1.48646 26. RY*( 6)Cu 1 0.00000 1.58563 27. RY*( 7)Cu 1 0.00000 1.53881 28. RY*( 8)Cu 1 0.00000 1.48891 29. RY*( 9)Cu 1 0.00000 0.75260 30. RY*( 1) C 2 0.02149 0.99049 31. RY*( 2) C 2 0.00255 1.06390 32. RY*( 3) C 2 0.00185 0.94690 33. RY*( 4) C 2 0.00096 1.37294 34. RY*( 1) O 3 0.00322 1.37751 35. RY*( 2) O 3 0.00116 1.25957 36. RY*( 3) O 3 0.00085 1.32186 37. RY*( 4) O 3 0.00007 2.21564 38. BD*( 1)Cu 1 - C 2 0.35259 0.54718 17(g),34(v),21(g),31(g) 39. BD*( 1) C 2 - O 3 0.13647 0.61360 32(g),36(g) 40. BD*( 2) C 2 - O 3 0.00724 1.14710 ------------------------------- Total Lewis 47.24701 ( 98.4313%) Valence non-Lewis 0.71855 ( 1.4970%) Rydberg non-Lewis 0.03444 ( 0.0718%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 -5.00000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 10 11 12 14 13 1 16 15 38 Sorting of NBOs: 17 39 29 32 30 21 31 24 40 35 Sorting of NBOs: 36 33 34 22 25 28 27 26 23 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 10 11 12 14 13 1 16 15 38 Reordering of NBOs for storage: 17 39 40 29 32 30 21 31 24 35 Reordering of NBOs for storage: 36 33 34 22 25 28 27 26 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD LP LP BD* Labels of output orbitals: LP* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 04:48:31 2008, MaxMem= 1468006400 cpu: 13.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:48:32 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:48:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 04:48:35 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.51489580D-01 2.48974868D-14 7.20108150D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.005199830 0.000000000 -0.000037655 2 6 0.015690464 0.000000000 -0.002783892 3 8 -0.010490634 0.000000000 0.002821547 ------------------------------------------------------------------- Cartesian Forces: Max 0.015690464 RMS 0.006658286 Leave Link 716 at Mon Jun 2 04:48:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020401576 RMS 0.012320243 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.12548 R2 0.00000 0.93159 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.12548 0.25000 0.93159 RFO step: Lambda=-1.69562449D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06278536 RMS(Int)= 0.00216971 Iteration 2 RMS(Cart)= 0.00195744 RMS(Int)= 0.00000017 Iteration 3 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 3.87224 0.00002 0.00000 0.00019 0.00019 3.87243 R2 2.31510 -0.00626 0.00000 -0.00670 -0.00670 2.30840 A1 2.26264 0.02040 0.00000 0.08106 0.08106 2.34370 Item Value Threshold Converged? Maximum Force 0.020402 0.000450 NO RMS Force 0.012320 0.000300 NO Maximum Displacement 0.063225 0.001800 NO RMS Displacement 0.062048 0.001200 NO Predicted change in Energy=-8.534204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:48:35 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.019913 0.000000 -0.015697 2 6 0 0.033457 0.000000 2.032809 3 8 0 0.929867 0.000000 2.862653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049201 0.000000 3 O 3.031003 1.221553 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 161.8317390 3.6995720 3.6168877 Leave Link 202 at Mon Jun 2 04:48:36 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 76.7699073197 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 Mon Jun 2 04:48:36 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 Mon Jun 2 04:48:37 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:48:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.791875174100 Leave Link 401 at Mon Jun 2 04:48:37 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -307.835694922478 DIIS: error= 6.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.835694922478 IErMin= 1 ErrMin= 6.39D-02 ErrMax= 6.39D-02 EMaxC= 1.00D-01 BMatC= 2.96D-01 BMatP= 2.96D-01 IDIUse=3 WtCom= 3.61D-01 WtEn= 6.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.64D-02 MaxDP=1.31D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -305.363175943877 Delta-E= 2.472518978601 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.64D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -307.835694922478 IErMin= 1 ErrMin= 6.39D-02 ErrMax= 1.64D-01 EMaxC= 1.00D+00 BMatC= 1.45D+00 BMatP= 2.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D+00 0.122D+00 Coeff: 0.878D+00 0.122D+00 Gap= -0.036 Goal= None Shift= 0.000 RMSDP=4.39D-02 MaxDP=6.68D-01 DE= 2.47D+00 OVMax= 5.84D-01 Cycle 3 Pass 1 IDiag 1: E= -307.278018182478 Delta-E= -1.914842238601 Rises=F Damp=F DIIS: error= 1.26D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -307.835694922478 IErMin= 1 ErrMin= 6.39D-02 ErrMax= 1.26D-01 EMaxC= 1.00D+00 BMatC= 9.22D-01 BMatP= 2.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D+00 0.166D+00 0.329D+00 Coeff: 0.506D+00 0.166D+00 0.329D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.14D-02 MaxDP=2.54D-01 DE=-1.91D+00 OVMax= 3.30D-01 Cycle 4 Pass 1 IDiag 1: E= -307.958609687150 Delta-E= -0.680591504672 Rises=F Damp=F DIIS: error= 5.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -307.958609687150 IErMin= 4 ErrMin= 5.16D-02 ErrMax= 5.16D-02 EMaxC= 1.00D+00 BMatC= 1.30D-01 BMatP= 2.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-01 0.155D+00 0.215D+00 0.534D+00 Coeff: 0.964D-01 0.155D+00 0.215D+00 0.534D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.73D-02 MaxDP=6.04D-01 DE=-6.81D-01 OVMax= 4.03D-01 Cycle 5 Pass 1 IDiag 1: E= -308.148357858027 Delta-E= -0.189748170877 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.148357858027 IErMin= 5 ErrMin= 1.56D-02 ErrMax= 1.56D-02 EMaxC= 1.00D+00 BMatC= 7.88D-03 BMatP= 1.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-02-0.258D-02 0.494D-02 0.189D+00 0.803D+00 Coeff: 0.515D-02-0.258D-02 0.494D-02 0.189D+00 0.803D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.62D-03 MaxDP=7.68D-02 DE=-1.90D-01 OVMax= 7.97D-02 Cycle 6 Pass 1 IDiag 1: E= -308.159554754122 Delta-E= -0.011196896095 Rises=F Damp=F DIIS: error= 4.15D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.159554754122 IErMin= 6 ErrMin= 4.15D-03 ErrMax= 4.15D-03 EMaxC= 1.00D+00 BMatC= 5.90D-04 BMatP= 7.88D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-02-0.418D-02-0.210D-02 0.900D-01 0.375D+00 0.536D+00 Coeff: 0.501D-02-0.418D-02-0.210D-02 0.900D-01 0.375D+00 0.536D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.17D-03 MaxDP=2.40D-02 DE=-1.12D-02 OVMax= 3.00D-02 Cycle 7 Pass 1 IDiag 1: E= -308.157974734268 Delta-E= 0.001580019853 Rises=F Damp=F DIIS: error= 4.85D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -308.159554754122 IErMin= 6 ErrMin= 4.15D-03 ErrMax= 4.85D-03 EMaxC= 1.00D+00 BMatC= 1.63D-03 BMatP= 5.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03-0.150D-02-0.727D-03 0.179D-01 0.189D-01 0.619D+00 Coeff-Com: 0.345D+00 Coeff: 0.612D-03-0.150D-02-0.727D-03 0.179D-01 0.189D-01 0.619D+00 Coeff: 0.345D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.14D-03 MaxDP=4.33D-02 DE= 1.58D-03 OVMax= 3.40D-02 Cycle 8 Pass 1 IDiag 1: E= -308.160454457293 Delta-E= -0.002479723025 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.160454457293 IErMin= 8 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D+00 BMatC= 5.67D-05 BMatP= 5.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04-0.139D-03-0.872D-03-0.135D-02-0.182D-01 0.258D+00 Coeff-Com: 0.134D-01 0.749D+00 Coeff: -0.534D-04-0.139D-03-0.872D-03-0.135D-02-0.182D-01 0.258D+00 Coeff: 0.134D-01 0.749D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.00D-04 MaxDP=9.84D-03 DE=-2.48D-03 OVMax= 3.31D-03 Cycle 9 Pass 1 IDiag 1: E= -308.160567144063 Delta-E= -0.000112686770 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.160567144063 IErMin= 9 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D+00 BMatC= 1.64D-06 BMatP= 5.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03-0.536D-04 0.462D-03-0.120D-02-0.137D-01 0.373D-01 Coeff-Com: -0.123D-01 0.192D+00 0.797D+00 Coeff: -0.148D-03-0.536D-04 0.462D-03-0.120D-02-0.137D-01 0.373D-01 Coeff: -0.123D-01 0.192D+00 0.797D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=4.76D-03 DE=-1.13D-04 OVMax= 2.79D-03 Cycle 10 Pass 1 IDiag 1: E= -308.160571346674 Delta-E= -0.000004202611 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.160571346674 IErMin=10 ErrMin= 5.25D-05 ErrMax= 5.25D-05 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-06 0.359D-04-0.496D-04-0.168D-03 0.229D-02-0.291D-01 Coeff-Com: -0.381D-02-0.603D-01 0.166D+00 0.925D+00 Coeff: 0.652D-06 0.359D-04-0.496D-04-0.168D-03 0.229D-02-0.291D-01 Coeff: -0.381D-02-0.603D-01 0.166D+00 0.925D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=9.67D-04 DE=-4.20D-06 OVMax= 8.29D-04 Cycle 11 Pass 1 IDiag 1: E= -308.160571773134 Delta-E= -0.000000426459 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.160571773134 IErMin=11 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D+00 BMatC= 2.67D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-06-0.269D-05 0.592D-05-0.159D-04 0.414D-03 0.192D-03 Coeff-Com: 0.284D-02-0.268D-02 0.144D-01-0.242D+00 0.123D+01 Coeff: -0.254D-06-0.269D-05 0.592D-05-0.159D-04 0.414D-03 0.192D-03 Coeff: 0.284D-02-0.268D-02 0.144D-01-0.242D+00 0.123D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=4.72D-04 DE=-4.26D-07 OVMax= 3.60D-04 Cycle 12 Pass 1 IDiag 1: E= -308.160571851409 Delta-E= -0.000000078275 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.160571851409 IErMin=12 ErrMin= 3.65D-06 ErrMax= 3.65D-06 EMaxC= 1.00D+00 BMatC= 8.91D-10 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-06-0.128D-05 0.654D-05 0.583D-05 0.948D-04 0.630D-03 Coeff-Com: 0.156D-03 0.390D-03-0.981D-02-0.373D-01 0.162D+00 0.883D+00 Coeff: -0.208D-06-0.128D-05 0.654D-05 0.583D-05 0.948D-04 0.630D-03 Coeff: 0.156D-03 0.390D-03-0.981D-02-0.373D-01 0.162D+00 0.883D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=8.30D-05 DE=-7.83D-08 OVMax= 8.79D-05 Cycle 13 Pass 1 IDiag 1: E= -308.160571854030 Delta-E= -0.000000002622 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.160571854030 IErMin=13 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D+00 BMatC= 9.05D-11 BMatP= 8.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-07 0.853D-07 0.158D-06 0.683D-05-0.923D-04 0.189D-03 Coeff-Com: -0.611D-03 0.103D-02-0.656D-02 0.521D-01-0.235D+00 0.115D-02 Coeff-Com: 0.119D+01 Coeff: -0.268D-07 0.853D-07 0.158D-06 0.683D-05-0.923D-04 0.189D-03 Coeff: -0.611D-03 0.103D-02-0.656D-02 0.521D-01-0.235D+00 0.115D-02 Coeff: 0.119D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=7.28D-05 DE=-2.62D-09 OVMax= 7.18D-05 Cycle 14 Pass 1 IDiag 1: E= -308.160571854537 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.160571854537 IErMin=14 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D+00 BMatC= 5.96D-12 BMatP= 9.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-08 0.695D-07-0.396D-06-0.163D-05-0.767D-05 0.196D-04 Coeff-Com: 0.902D-04 0.471D-04 0.196D-02-0.864D-02 0.204D-01-0.712D-01 Coeff-Com: -0.446D-01 0.110D+01 Coeff: -0.663D-08 0.695D-07-0.396D-06-0.163D-05-0.767D-05 0.196D-04 Coeff: 0.902D-04 0.471D-04 0.196D-02-0.864D-02 0.204D-01-0.712D-01 Coeff: -0.446D-01 0.110D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=1.33D-05 DE=-5.07D-10 OVMax= 1.19D-05 Cycle 15 Pass 1 IDiag 1: E= -308.160571854557 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.160571854557 IErMin=15 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D+00 BMatC= 3.95D-13 BMatP= 5.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-08-0.749D-08 0.334D-07-0.182D-06 0.257D-05-0.703D-05 Coeff-Com: 0.851D-06-0.276D-04 0.518D-05 0.594D-04-0.667D-03 0.835D-02 Coeff-Com: -0.136D-01-0.174D+00 0.118D+01 Coeff: -0.385D-08-0.749D-08 0.334D-07-0.182D-06 0.257D-05-0.703D-05 Coeff: 0.851D-06-0.276D-04 0.518D-05 0.594D-04-0.667D-03 0.835D-02 Coeff: -0.136D-01-0.174D+00 0.118D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.64D-06 DE=-2.01D-11 OVMax= 2.09D-06 Cycle 16 Pass 1 IDiag 1: E= -308.160571854558 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.62D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.160571854558 IErMin=16 ErrMin= 6.62D-09 ErrMax= 6.62D-09 EMaxC= 1.00D+00 BMatC= 2.86D-15 BMatP= 3.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.17D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.682D-09 0.288D-08 0.468D-07-0.396D-06 0.131D-05-0.210D-05 Coeff-Com: 0.656D-05-0.396D-04 0.147D-03-0.123D-03-0.412D-03 0.326D-02 Coeff-Com: 0.985D-02-0.166D+00 0.115D+01 Coeff: 0.682D-09 0.288D-08 0.468D-07-0.396D-06 0.131D-05-0.210D-05 Coeff: 0.656D-05-0.396D-04 0.147D-03-0.123D-03-0.412D-03 0.326D-02 Coeff: 0.985D-02-0.166D+00 0.115D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.62D-09 MaxDP=1.71D-07 DE=-9.66D-13 OVMax= 1.69D-07 SCF Done: E(RB+HF-LYP) = -308.160571855 A.U. after 16 cycles Convg = 0.8618D-08 -V/T = 2.2812 S**2 = 0.0000 KE= 2.405175463439D+02 PE=-9.223317465436D+02 EE= 2.968837210254D+02 Leave Link 502 at Mon Jun 2 04:48:39 2008, MaxMem= 1468006400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:48:40 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 Mon Jun 2 04:48:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 04:48:42 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.89559604D-01 2.84751062D-14 9.51443071D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.003911625 0.000000000 0.001497973 2 6 0.010258480 0.000000000 -0.004844297 3 8 -0.006346854 0.000000000 0.003346324 ------------------------------------------------------------------- Cartesian Forces: Max 0.010258480 RMS 0.004687202 Leave Link 716 at Mon Jun 2 04:48:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015517197 RMS 0.009098770 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= 1.74D+00 RLast= 8.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.13032 R2 -0.01308 0.94426 A1 0.01625 0.03014 0.06271 Eigenvalues --- 0.05783 0.13398 0.94548 RFO step: Lambda=-1.83290166D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12938375 RMS(Int)= 0.01031234 Iteration 2 RMS(Cart)= 0.00937303 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 4 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 3.87243 -0.00141 0.00038 -0.03401 -0.03363 3.83880 R2 2.30840 -0.00237 -0.01341 0.00527 -0.00814 2.30026 A1 2.34370 0.01552 0.16211 0.01411 0.17623 2.51993 Item Value Threshold Converged? Maximum Force 0.015517 0.000450 NO RMS Force 0.009099 0.000300 NO Maximum Displacement 0.139991 0.001800 NO RMS Displacement 0.126597 0.001200 NO Predicted change in Energy=-1.865448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:48:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.059576 0.000000 -0.032370 2 6 0 0.107538 0.000000 1.992149 3 8 0 0.895450 0.000000 2.919986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.031404 0.000000 3 O 3.102979 1.217246 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 260.5812276 3.5577463 3.5098262 Leave Link 202 at Mon Jun 2 04:48:43 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 76.4858382311 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 Mon Jun 2 04:48:43 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 Mon Jun 2 04:48:44 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:48:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.697152736041 Leave Link 401 at Mon Jun 2 04:48:44 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.151622425974 DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.151622425974 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.07D-02 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 3.98D-03 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.73D-02 MaxDP=1.31D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -305.375793702296 Delta-E= 2.775828723678 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.65D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.151622425974 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.65D-01 EMaxC= 1.00D+00 BMatC= 1.45D+00 BMatP= 3.98D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D+00 0.294D-02 Coeff: 0.997D+00 0.294D-02 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=5.38D-03 MaxDP=8.38D-02 DE= 2.78D+00 OVMax= 7.81D-01 Cycle 3 Pass 1 IDiag 1: E= -308.161039247312 Delta-E= -2.785245545016 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.161039247312 IErMin= 3 ErrMin= 2.83D-03 ErrMax= 2.83D-03 EMaxC= 1.00D+00 BMatC= 6.69D-04 BMatP= 3.98D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.146D-01 0.987D+00 Coeff: -0.125D-02 0.146D-01 0.987D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.53D-03 MaxDP=6.66D-02 DE=-2.79D+00 OVMax= 5.53D-02 Cycle 4 Pass 1 IDiag 1: E= -308.160286748952 Delta-E= 0.000752498360 Rises=F Damp=F DIIS: error= 4.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -308.161039247312 IErMin= 3 ErrMin= 2.83D-03 ErrMax= 4.27D-03 EMaxC= 1.00D+00 BMatC= 1.02D-03 BMatP= 6.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.564D-02 0.656D+00 0.384D+00 Coeff: -0.460D-01 0.564D-02 0.656D+00 0.384D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.13D-03 MaxDP=4.61D-02 DE= 7.52D-04 OVMax= 4.46D-02 Cycle 5 Pass 1 IDiag 1: E= -308.162137243717 Delta-E= -0.001850494765 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.162137243717 IErMin= 5 ErrMin= 2.70D-03 ErrMax= 2.70D-03 EMaxC= 1.00D+00 BMatC= 3.43D-04 BMatP= 6.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.671D-03 0.331D+00 0.346D+00 0.353D+00 Coeff: -0.315D-01 0.671D-03 0.331D+00 0.346D+00 0.353D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.42D-04 MaxDP=9.21D-03 DE=-1.85D-03 OVMax= 1.01D-02 Cycle 6 Pass 1 IDiag 1: E= -308.162541947621 Delta-E= -0.000404703905 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.162541947621 IErMin= 6 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D+00 BMatC= 2.69D-05 BMatP= 3.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01-0.347D-03 0.184D+00 0.232D+00 0.264D+00 0.340D+00 Coeff: -0.190D-01-0.347D-03 0.184D+00 0.232D+00 0.264D+00 0.340D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.31D-03 DE=-4.05D-04 OVMax= 1.70D-03 Cycle 7 Pass 1 IDiag 1: E= -308.162563197509 Delta-E= -0.000021249887 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.162563197509 IErMin= 7 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D+00 BMatC= 6.86D-07 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03-0.110D-03-0.713D-03-0.130D-01 0.948D-02 0.796D-01 Coeff-Com: 0.925D+00 Coeff: -0.287D-03-0.110D-03-0.713D-03-0.130D-01 0.948D-02 0.796D-01 Coeff: 0.925D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=3.91D-03 DE=-2.12D-05 OVMax= 1.98D-03 Cycle 8 Pass 1 IDiag 1: E= -308.162564833404 Delta-E= -0.000001635895 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.162564833404 IErMin= 8 ErrMin= 8.21D-05 ErrMax= 8.21D-05 EMaxC= 1.00D+00 BMatC= 2.48D-07 BMatP= 6.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02 0.271D-05-0.113D-01-0.189D-01 0.278D-02-0.988D-02 Coeff-Com: 0.322D+00 0.714D+00 Coeff: 0.100D-02 0.271D-05-0.113D-01-0.189D-01 0.278D-02-0.988D-02 Coeff: 0.322D+00 0.714D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=4.40D-04 DE=-1.64D-06 OVMax= 3.28D-04 Cycle 9 Pass 1 IDiag 1: E= -308.162565351593 Delta-E= -0.000000518189 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.162565351593 IErMin= 9 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D+00 BMatC= 7.77D-09 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03 0.731D-05-0.151D-02-0.289D-02-0.691D-02-0.181D-01 Coeff-Com: -0.748D-01 0.788D-01 0.103D+01 Coeff: 0.166D-03 0.731D-05-0.151D-02-0.289D-02-0.691D-02-0.181D-01 Coeff: -0.748D-01 0.788D-01 0.103D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=7.88D-04 DE=-5.18D-07 OVMax= 4.00D-04 Cycle 10 Pass 1 IDiag 1: E= -308.162565387176 Delta-E= -0.000000035583 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.162565387176 IErMin=10 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D+00 BMatC= 2.86D-09 BMatP= 7.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-04 0.597D-06 0.516D-03 0.298D-02 0.701D-03 0.469D-02 Coeff-Com: -0.155D-01-0.634D-01 0.554D-01 0.101D+01 Coeff: -0.625D-04 0.597D-06 0.516D-03 0.298D-02 0.701D-03 0.469D-02 Coeff: -0.155D-01-0.634D-01 0.554D-01 0.101D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=1.35D-04 DE=-3.56D-08 OVMax= 1.28D-04 Cycle 11 Pass 1 IDiag 1: E= -308.162565395647 Delta-E= -0.000000008471 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.162565395647 IErMin=11 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D+00 BMatC= 1.30D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-04-0.802D-06 0.238D-03 0.350D-03 0.606D-03 0.441D-03 Coeff-Com: 0.279D-02-0.164D-01-0.735D-01 0.830D-01 0.100D+01 Coeff: -0.213D-04-0.802D-06 0.238D-03 0.350D-03 0.606D-03 0.441D-03 Coeff: 0.279D-02-0.164D-01-0.735D-01 0.830D-01 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.51D-05 DE=-8.47D-09 OVMax= 2.55D-05 Cycle 12 Pass 1 IDiag 1: E= -308.162565395994 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.162565395994 IErMin=12 ErrMin= 4.94D-07 ErrMax= 4.94D-07 EMaxC= 1.00D+00 BMatC= 2.24D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-05-0.141D-06 0.621D-04-0.161D-03 0.924D-04-0.131D-03 Coeff-Com: 0.216D-02 0.249D-02-0.272D-01-0.159D-01 0.146D+00 0.892D+00 Coeff: -0.439D-05-0.141D-06 0.621D-04-0.161D-03 0.924D-04-0.131D-03 Coeff: 0.216D-02 0.249D-02-0.272D-01-0.159D-01 0.146D+00 0.892D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.60D-05 DE=-3.47D-10 OVMax= 8.54D-06 Cycle 13 Pass 1 IDiag 1: E= -308.162565396054 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.162565396054 IErMin=13 ErrMin= 6.99D-08 ErrMax= 6.99D-08 EMaxC= 1.00D+00 BMatC= 3.58D-13 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-06 0.526D-07-0.741D-05-0.216D-04-0.584D-05 0.935D-05 Coeff-Com: 0.580D-04 0.126D-02 0.144D-02 0.200D-02-0.841D-01 0.949D-01 Coeff-Com: 0.984D+00 Coeff: 0.573D-06 0.526D-07-0.741D-05-0.216D-04-0.584D-05 0.935D-05 Coeff: 0.580D-04 0.126D-02 0.144D-02 0.200D-02-0.841D-01 0.949D-01 Coeff: 0.984D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.22D-06 DE=-6.07D-11 OVMax= 1.48D-06 Cycle 14 Pass 1 IDiag 1: E= -308.162565396055 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.162565396055 IErMin=14 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D+00 BMatC= 1.09D-13 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-06 0.114D-09-0.484D-05 0.895D-05-0.281D-05 0.124D-04 Coeff-Com: -0.915D-04-0.175D-03 0.117D-02-0.169D-02-0.224D-02-0.228D-01 Coeff-Com: 0.222D-01 0.100D+01 Coeff: 0.329D-06 0.114D-09-0.484D-05 0.895D-05-0.281D-05 0.124D-04 Coeff: -0.915D-04-0.175D-03 0.117D-02-0.169D-02-0.224D-02-0.228D-01 Coeff: 0.222D-01 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=5.75D-07 DE=-9.09D-13 OVMax= 5.41D-07 Cycle 15 Pass 1 IDiag 1: E= -308.162565396056 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.78D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.162565396056 IErMin=15 ErrMin= 2.78D-09 ErrMax= 2.78D-09 EMaxC= 1.00D+00 BMatC= 6.04D-16 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-09-0.482D-09 0.493D-07 0.347D-06-0.276D-06-0.139D-05 Coeff-Com: -0.222D-05-0.149D-04 0.325D-04 0.176D-03 0.555D-03-0.241D-02 Coeff-Com: -0.208D-01 0.135D-01 0.101D+01 Coeff: 0.669D-09-0.482D-09 0.493D-07 0.347D-06-0.276D-06-0.139D-05 Coeff: -0.222D-05-0.149D-04 0.325D-04 0.176D-03 0.555D-03-0.241D-02 Coeff: -0.208D-01 0.135D-01 0.101D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=3.84D-08 DE=-2.84D-13 OVMax= 2.98D-08 SCF Done: E(RB+HF-LYP) = -308.162565396 A.U. after 15 cycles Convg = 0.2546D-08 -V/T = 2.2812 S**2 = 0.0000 KE= 2.405252640124D+02 PE=-9.215765287275D+02 EE= 2.964028610879D+02 Leave Link 502 at Mon Jun 2 04:48:46 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:48:47 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:48:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 04:48:49 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.73683803D-01-8.17340866D-15 1.33426921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001506853 0.000000000 0.002758750 2 6 0.002458240 0.000000000 -0.006067133 3 8 -0.000951387 0.000000000 0.003308384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067133 RMS 0.002678824 Leave Link 716 at Mon Jun 2 04:48:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006607815 RMS 0.004249582 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= 1.07D+00 RLast= 1.80D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.13315 R2 -0.02167 0.95874 A1 0.03132 0.01591 0.05727 Eigenvalues --- 0.04546 0.14414 0.95956 RFO step: Lambda=-1.57797460D-04. Quartic linear search produced a step of 0.96982. Iteration 1 RMS(Cart)= 0.12399463 RMS(Int)= 0.01037941 Iteration 2 RMS(Cart)= 0.00966279 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 4 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 3.83880 -0.00262 -0.03262 -0.03147 -0.06409 3.77471 R2 2.30026 0.00190 -0.00789 0.00541 -0.00249 2.29778 A1 2.51993 0.00661 0.17091 0.00686 0.17776 2.69769 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.004250 0.000300 NO Maximum Displacement 0.144407 0.001800 NO RMS Displacement 0.122147 0.001200 NO Predicted change in Energy=-5.241825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:48:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.094864 0.000000 -0.030183 2 6 0 0.183955 0.000000 1.947753 3 8 0 0.854321 0.000000 2.962196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.997491 0.000000 3 O 3.139313 1.215930 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 504.7446204 3.5008782 3.4767635 Leave Link 202 at Mon Jun 2 04:48:50 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 76.7125850581 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 Mon Jun 2 04:48:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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 Mon Jun 2 04:48:50 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:48:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.750649049498 Leave Link 401 at Mon Jun 2 04:48:51 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.152094519822 DIIS: error= 9.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.152094519822 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 9.93D-03 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 4.08D-03 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 GapD= 0.050 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.96D-03 MaxDP=6.38D-02 OVMax= 4.39D-02 Cycle 2 Pass 1 IDiag 1: E= -308.157283894127 Delta-E= -0.005189374304 Rises=F Damp=T DIIS: error= 5.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.157283894127 IErMin= 2 ErrMin= 5.55D-03 ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 4.08D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.55D-02 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.203D+01 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.16D-03 MaxDP=7.77D-02 DE=-5.19D-03 OVMax= 6.48D-02 Cycle 3 Pass 1 IDiag 1: E= -308.158483314012 Delta-E= -0.001199419885 Rises=F Damp=F DIIS: error= 6.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.158483314012 IErMin= 2 ErrMin= 5.55D-03 ErrMax= 6.15D-03 EMaxC= 1.00D-01 BMatC= 2.51D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 1.13D-01 WtEn= 8.87D-01 Coeff-Com: -0.941D+00 0.174D+01 0.199D+00 Coeff-En: 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.106D+00 0.510D+00 0.597D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.08D-02 MaxDP=1.64D-01 DE=-1.20D-03 OVMax= 1.52D-01 Cycle 4 Pass 1 IDiag 1: E= -308.147508823680 Delta-E= 0.010974490332 Rises=F Damp=F DIIS: error= 1.08D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -308.158483314012 IErMin= 2 ErrMin= 5.55D-03 ErrMax= 1.08D-02 EMaxC= 1.00D-01 BMatC= 7.78D-03 BMatP= 1.24D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.683D+00 0.317D+00 Coeff: 0.000D+00 0.000D+00 0.683D+00 0.317D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.23D-03 MaxDP=7.04D-02 DE= 1.10D-02 OVMax= 7.81D-02 Cycle 5 Pass 1 IDiag 1: E= -308.162179270728 Delta-E= -0.014670447049 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.162179270728 IErMin= 5 ErrMin= 2.98D-03 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.98D-02 Coeff-Com: -0.232D+00 0.417D+00 0.394D+00 0.120D+00 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.281D+00 0.000D+00 0.719D+00 Coeff: -0.225D+00 0.405D+00 0.391D+00 0.116D+00 0.313D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.03D-03 MaxDP=3.54D-02 DE=-1.47D-02 OVMax= 2.70D-02 Cycle 6 Pass 1 IDiag 1: E= -308.163267393523 Delta-E= -0.001088122795 Rises=F Damp=F DIIS: error= 8.96D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.163267393523 IErMin= 6 ErrMin= 8.96D-04 ErrMax= 8.96D-04 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 5.85D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 Coeff-Com: -0.214D-01 0.374D-01 0.821D-01-0.337D-01 0.333D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.370D-01 0.813D-01-0.334D-01 0.330D+00 0.606D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=5.48D-03 DE=-1.09D-03 OVMax= 2.48D-03 Cycle 7 Pass 1 IDiag 1: E= -308.163284302490 Delta-E= -0.000016908967 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.163284302490 IErMin= 7 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 2.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.147D-01-0.276D-01 0.364D-01-0.224D-01 0.206D+00 0.421D+00 Coeff-Com: 0.372D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.103D-01 Coeff-En: 0.990D+00 Coeff: 0.147D-01-0.276D-01 0.363D-01-0.223D-01 0.205D+00 0.420D+00 Coeff: 0.373D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=1.48D-03 DE=-1.69D-05 OVMax= 1.36D-03 Cycle 8 Pass 1 IDiag 1: E= -308.163287696358 Delta-E= -0.000003393868 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.163287696358 IErMin= 8 ErrMin= 4.94D-05 ErrMax= 4.94D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-02-0.178D-01-0.783D-02 0.227D-04 0.790D-03 0.615D-01 Coeff-Com: 0.209D+00 0.745D+00 Coeff: 0.967D-02-0.178D-01-0.783D-02 0.227D-04 0.790D-03 0.615D-01 Coeff: 0.209D+00 0.745D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=5.16D-04 DE=-3.39D-06 OVMax= 4.94D-04 Cycle 9 Pass 1 IDiag 1: E= -308.163287899893 Delta-E= -0.000000203535 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.163287899893 IErMin= 9 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.298D-02-0.399D-02 0.257D-02-0.240D-01-0.550D-01 Coeff-Com: 0.954D-02 0.521D-01 0.102D+01 Coeff: 0.163D-02-0.298D-02-0.399D-02 0.257D-02-0.240D-01-0.550D-01 Coeff: 0.954D-02 0.521D-01 0.102D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=5.29D-04 DE=-2.04D-07 OVMax= 3.94D-04 Cycle 10 Pass 1 IDiag 1: E= -308.163287953198 Delta-E= -0.000000053305 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.163287953198 IErMin=10 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-03 0.134D-02 0.801D-03 0.244D-03-0.241D-02-0.993D-02 Coeff-Com: -0.194D-01-0.860D-01 0.243D+00 0.874D+00 Coeff: -0.718D-03 0.134D-02 0.801D-03 0.244D-03-0.241D-02-0.993D-02 Coeff: -0.194D-01-0.860D-01 0.243D+00 0.874D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.51D-04 DE=-5.33D-08 OVMax= 1.27D-04 Cycle 11 Pass 1 IDiag 1: E= -308.163287955646 Delta-E= -0.000000002447 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.163287955646 IErMin=11 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 8.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.442D-03 0.505D-03-0.274D-03 0.289D-02 0.453D-02 Coeff-Com: -0.632D-02-0.228D-01-0.512D-01 0.184D+00 0.889D+00 Coeff: -0.240D-03 0.442D-03 0.505D-03-0.274D-03 0.289D-02 0.453D-02 Coeff: -0.632D-02-0.228D-01-0.512D-01 0.184D+00 0.889D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=6.52D-05 DE=-2.45D-09 OVMax= 5.00D-05 Cycle 12 Pass 1 IDiag 1: E= -308.163287957055 Delta-E= -0.000000001409 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.163287957055 IErMin=12 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-04 0.108D-03 0.119D-04-0.544D-04 0.587D-03 0.155D-02 Coeff-Com: 0.378D-04 0.154D-02-0.318D-01-0.508D-01 0.134D+00 0.945D+00 Coeff: -0.590D-04 0.108D-03 0.119D-04-0.544D-04 0.587D-03 0.155D-02 Coeff: 0.378D-04 0.154D-02-0.318D-01-0.508D-01 0.134D+00 0.945D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=1.43D-05 DE=-1.41D-09 OVMax= 1.22D-05 Cycle 13 Pass 1 IDiag 1: E= -308.163287957092 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.163287957092 IErMin=13 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 9.73D-13 BMatP= 3.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04-0.857D-04-0.262D-04 0.221D-04-0.214D-03-0.312D-03 Coeff-Com: 0.737D-03 0.181D-02 0.216D-02-0.192D-01-0.725D-01 0.166D-01 Coeff-Com: 0.107D+01 Coeff: 0.464D-04-0.857D-04-0.262D-04 0.221D-04-0.214D-03-0.312D-03 Coeff: 0.737D-03 0.181D-02 0.216D-02-0.192D-01-0.725D-01 0.166D-01 Coeff: 0.107D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.87D-06 DE=-3.71D-11 OVMax= 5.20D-06 Cycle 14 Pass 1 IDiag 1: E= -308.163287957097 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.163287957097 IErMin=14 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 9.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-06 0.172D-05-0.185D-06 0.182D-05-0.265D-04-0.836D-04 Coeff-Com: -0.921D-04 0.442D-04 0.201D-02 0.666D-02-0.501D-02-0.732D-01 Coeff-Com: -0.453D-01 0.111D+01 Coeff: -0.878D-06 0.172D-05-0.185D-06 0.182D-05-0.265D-04-0.836D-04 Coeff: -0.921D-04 0.442D-04 0.201D-02 0.666D-02-0.501D-02-0.732D-01 Coeff: -0.453D-01 0.111D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=1.40D-06 DE=-5.17D-12 OVMax= 1.50D-06 Cycle 15 Pass 1 IDiag 1: E= -308.163287957098 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.27D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.163287957098 IErMin=15 ErrMin= 8.27D-09 ErrMax= 8.27D-09 EMaxC= 1.00D-01 BMatC= 2.44D-15 BMatP= 2.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-05 0.507D-05 0.127D-05-0.115D-05 0.130D-04 0.252D-04 Coeff-Com: -0.212D-04-0.723D-04-0.832D-03 0.351D-03 0.583D-02 0.554D-02 Coeff-Com: -0.245D-01-0.306D+00 0.132D+01 Coeff: -0.274D-05 0.507D-05 0.127D-05-0.115D-05 0.130D-04 0.252D-04 Coeff: -0.212D-04-0.723D-04-0.832D-03 0.351D-03 0.583D-02 0.554D-02 Coeff: -0.245D-01-0.306D+00 0.132D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=3.44D-07 DE=-5.68D-13 OVMax= 4.16D-07 Cycle 16 Pass 1 IDiag 1: E= -308.163287957097 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.50D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.163287957098 IErMin=16 ErrMin= 1.50D-09 ErrMax= 1.50D-09 EMaxC= 1.00D-01 BMatC= 5.71D-17 BMatP= 2.44D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.70D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.710D-07-0.136D-06-0.152D-06 0.730D-07 0.170D-05 0.524D-05 Coeff-Com: 0.193D-04-0.692D-04-0.164D-03-0.197D-03 0.157D-02 0.352D-02 Coeff-Com: -0.191D-01-0.886D-01 0.110D+01 Coeff: 0.710D-07-0.136D-06-0.152D-06 0.730D-07 0.170D-05 0.524D-05 Coeff: 0.193D-04-0.692D-04-0.164D-03-0.197D-03 0.157D-02 0.352D-02 Coeff: -0.191D-01-0.886D-01 0.110D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=4.29D-08 DE= 2.27D-13 OVMax= 4.96D-08 SCF Done: E(RB+HF-LYP) = -308.163287957 A.U. after 16 cycles Convg = 0.2941D-08 -V/T = 2.2812 S**2 = 0.0000 KE= 2.405183223517D+02 PE=-9.218151952332D+02 EE= 2.964209998662D+02 Leave Link 502 at Mon Jun 2 04:48:53 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:48:54 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:48:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 04:48:56 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31295383D+00-2.39257272D-14 1.58116116D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000030863 0.000000000 0.001642126 2 6 -0.001045175 0.000000000 -0.003536525 3 8 0.001076039 0.000000000 0.001894399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536525 RMS 0.001529108 Leave Link 716 at Mon Jun 2 04:48:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002154663 RMS 0.001585487 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= 1.38D+00 RLast= 1.89D-01 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 A1 R1 0.13119 R2 -0.02187 0.96256 A1 0.04128 0.00417 0.04900 Eigenvalues --- 0.03168 0.14792 0.96314 RFO step: Lambda=-2.13114592D-05. Quartic linear search produced a step of 0.23630. Iteration 1 RMS(Cart)= 0.02802144 RMS(Int)= 0.00052846 Iteration 2 RMS(Cart)= 0.00050064 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77471 -0.00161 -0.01514 -0.01058 -0.02572 3.74899 R2 2.29778 0.00215 -0.00059 0.00206 0.00147 2.29925 A1 2.69769 0.00055 0.04201 -0.00169 0.04032 2.73801 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.032301 0.001800 NO RMS Displacement 0.028005 0.001200 NO Predicted change in Energy=-2.436879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:48:56 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.101635 0.000000 -0.024833 2 6 0 0.201047 0.000000 1.935821 3 8 0 0.844000 0.000000 2.968777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.983880 0.000000 3 O 3.139414 1.216710 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 610.0269016 3.5073461 3.4872959 Leave Link 202 at Mon Jun 2 04:48:56 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 76.9055641050 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 Mon Jun 2 04:48:57 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 04:48:57 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:48:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -174.804970729996 Leave Link 401 at Mon Jun 2 04:48:58 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.162728773345 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.162728773345 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.14D-03 MaxDP=1.29D-02 OVMax= 9.01D-03 Cycle 2 Pass 1 IDiag 1: E= -308.162864264667 Delta-E= -0.000135491322 Rises=F Damp=T DIIS: error= 1.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.162864264667 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.316D+01 0.416D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.310D+01 0.410D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.18D-02 DE=-1.35D-04 OVMax= 6.30D-03 Cycle 3 Pass 1 IDiag 1: E= -308.163272014042 Delta-E= -0.000407749375 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.163272014042 IErMin= 3 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.239D+01 0.311D+01 0.287D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.237D+01 0.307D+01 0.295D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=5.77D-03 DE=-4.08D-04 OVMax= 5.25D-03 Cycle 4 Pass 1 IDiag 1: E= -308.163318027887 Delta-E= -0.000046013845 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.163318027887 IErMin= 4 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 5.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.131D+01 0.169D+01 0.202D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.122D+00 0.878D+00 Coeff: -0.130D+01 0.169D+01 0.202D+00 0.414D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=3.51D-03 DE=-4.60D-05 OVMax= 3.31D-03 Cycle 5 Pass 1 IDiag 1: E= -308.163319456593 Delta-E= -0.000001428705 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.163319456593 IErMin= 5 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.79D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.142D+00 0.181D+00 0.570D-01 0.465D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.455D+00 0.545D+00 Coeff: -0.142D+00 0.181D+00 0.569D-01 0.465D+00 0.438D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.21D-03 DE=-1.43D-06 OVMax= 1.91D-03 Cycle 6 Pass 1 IDiag 1: E= -308.163324148631 Delta-E= -0.000004692038 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.163324148631 IErMin= 6 ErrMin= 3.74D-05 ErrMax= 3.74D-05 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01-0.583D-01 0.130D-01 0.221D+00 0.256D+00 0.523D+00 Coeff: 0.444D-01-0.583D-01 0.130D-01 0.221D+00 0.256D+00 0.523D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=5.58D-04 DE=-4.69D-06 OVMax= 3.45D-04 Cycle 7 Pass 1 IDiag 1: E= -308.163324203908 Delta-E= -0.000000055277 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.163324203908 IErMin= 7 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 5.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-01-0.121D+00-0.915D-02 0.268D-01 0.830D-01 0.487D+00 Coeff-Com: 0.441D+00 Coeff: 0.934D-01-0.121D+00-0.915D-02 0.268D-01 0.830D-01 0.487D+00 Coeff: 0.441D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=3.40D-04 DE=-5.53D-08 OVMax= 2.89D-04 Cycle 8 Pass 1 IDiag 1: E= -308.163324268576 Delta-E= -0.000000064668 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.163324268576 IErMin= 8 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01-0.198D-01-0.644D-02-0.369D-01-0.329D-01-0.280D-01 Coeff-Com: 0.127D+00 0.982D+00 Coeff: 0.154D-01-0.198D-01-0.644D-02-0.369D-01-0.329D-01-0.280D-01 Coeff: 0.127D+00 0.982D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=2.61D-04 DE=-6.47D-08 OVMax= 1.63D-04 Cycle 9 Pass 1 IDiag 1: E= -308.163324276968 Delta-E= -0.000000008392 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.163324276968 IErMin= 9 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-02 0.967D-02 0.194D-03 0.294D-02-0.657D-02-0.335D-01 Coeff-Com: -0.435D-01 0.172D-01 0.106D+01 Coeff: -0.744D-02 0.967D-02 0.194D-03 0.294D-02-0.657D-02-0.335D-01 Coeff: -0.435D-01 0.172D-01 0.106D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=5.05D-05 DE=-8.39D-09 OVMax= 4.64D-05 Cycle 10 Pass 1 IDiag 1: E= -308.163324277681 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.163324277681 IErMin=10 ErrMin= 7.99D-07 ErrMax= 7.99D-07 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.334D-02 0.745D-03 0.281D-02 0.315D-02-0.858D-02 Coeff-Com: -0.140D-01-0.784D-01 0.173D+00 0.920D+00 Coeff: -0.258D-02 0.334D-02 0.745D-03 0.281D-02 0.315D-02-0.858D-02 Coeff: -0.140D-01-0.784D-01 0.173D+00 0.920D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.12D-05 DE=-7.13D-10 OVMax= 1.92D-05 Cycle 11 Pass 1 IDiag 1: E= -308.163324277783 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.163324277783 IErMin=11 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.244D-03 0.129D-03 0.843D-05 0.710D-03 0.239D-02 Coeff-Com: -0.220D-02-0.114D-01-0.793D-01 0.168D+00 0.922D+00 Coeff: 0.186D-03-0.244D-03 0.129D-03 0.843D-05 0.710D-03 0.239D-02 Coeff: -0.220D-02-0.114D-01-0.793D-01 0.168D+00 0.922D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=7.67D-06 DE=-1.02D-10 OVMax= 6.32D-06 Cycle 12 Pass 1 IDiag 1: E= -308.163324277790 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.163324277790 IErMin=12 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.557D-03-0.994D-04-0.232D-03-0.360D-03 0.166D-02 Coeff-Com: 0.261D-02 0.711D-02-0.381D-01-0.929D-01 0.254D+00 0.866D+00 Coeff: 0.429D-03-0.557D-03-0.994D-04-0.232D-03-0.360D-03 0.166D-02 Coeff: 0.261D-02 0.711D-02-0.381D-01-0.929D-01 0.254D+00 0.866D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.72D-06 DE=-7.22D-12 OVMax= 1.87D-06 Cycle 13 Pass 1 IDiag 1: E= -308.163324277792 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.163324277792 IErMin=13 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 4.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.293D-04-0.152D-06-0.400D-04-0.391D-05-0.467D-04 Coeff-Com: 0.649D-04 0.252D-03 0.101D-01-0.178D-01-0.921D-01-0.696D-01 Coeff-Com: 0.117D+01 Coeff: -0.223D-04 0.293D-04-0.152D-06-0.400D-04-0.391D-05-0.467D-04 Coeff: 0.649D-04 0.252D-03 0.101D-01-0.178D-01-0.921D-01-0.696D-01 Coeff: 0.117D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=7.41D-07 DE=-1.88D-12 OVMax= 8.65D-07 Cycle 14 Pass 1 IDiag 1: E= -308.163324277792 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.48D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.163324277792 IErMin=14 ErrMin= 3.48D-09 ErrMax= 3.48D-09 EMaxC= 1.00D-01 BMatC= 4.64D-16 BMatP= 2.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04 0.333D-04 0.592D-05 0.169D-04 0.153D-04-0.615D-04 Coeff-Com: -0.129D-03-0.102D-02 0.262D-02 0.626D-02-0.505D-02-0.421D-01 Coeff-Com: -0.113D+00 0.115D+01 Coeff: -0.257D-04 0.333D-04 0.592D-05 0.169D-04 0.153D-04-0.615D-04 Coeff: -0.129D-03-0.102D-02 0.262D-02 0.626D-02-0.505D-02-0.421D-01 Coeff: -0.113D+00 0.115D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.55D-07 DE=-1.14D-13 OVMax= 1.65D-07 Cycle 15 Pass 1 IDiag 1: E= -308.163324277793 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.00D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.163324277793 IErMin=15 ErrMin= 1.00D-09 ErrMax= 1.00D-09 EMaxC= 1.00D-01 BMatC= 3.85D-17 BMatP= 4.64D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-05-0.494D-05-0.689D-06-0.114D-05-0.926D-06 0.186D-04 Coeff-Com: 0.228D-04 0.715D-04-0.517D-03-0.689D-03 0.461D-02 0.815D-02 Coeff-Com: -0.332D-01-0.156D+00 0.118D+01 Coeff: 0.380D-05-0.494D-05-0.689D-06-0.114D-05-0.926D-06 0.186D-04 Coeff: 0.228D-04 0.715D-04-0.517D-03-0.689D-03 0.461D-02 0.815D-02 Coeff: -0.332D-01-0.156D+00 0.118D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=2.35D-08 DE=-1.71D-13 OVMax= 3.03D-08 SCF Done: E(RB+HF-LYP) = -308.163324278 A.U. after 15 cycles Convg = 0.1849D-08 -V/T = 2.2813 S**2 = 0.0000 KE= 2.405095568258D+02 PE=-9.221414359919D+02 EE= 2.965629907833D+02 Leave Link 502 at Mon Jun 2 04:49:00 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:49:00 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:49:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 04:49:02 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.39874462D+00-2.51720035D-14 1.59160874D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000024220 0.000000000 0.000478193 2 6 -0.000483868 0.000000000 -0.000945691 3 8 0.000508088 0.000000000 0.000467498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945691 RMS 0.000451469 Leave Link 716 at Mon Jun 2 04:49:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000644138 RMS 0.000464512 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= 1.49D+00 RLast= 4.78D-02 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 A1 R1 0.11784 R2 -0.00672 0.94534 A1 0.04679 -0.00138 0.04752 Eigenvalues --- 0.02414 0.14116 0.94540 RFO step: Lambda=-1.50106023D-06. Quartic linear search produced a step of 0.10855. Iteration 1 RMS(Cart)= 0.00185834 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74899 -0.00046 -0.00279 -0.00145 -0.00424 3.74475 R2 2.29925 0.00064 0.00016 0.00049 0.00065 2.29990 A1 2.73801 -0.00016 0.00438 -0.00340 0.00098 2.73898 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-1.092961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:49:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.101533 0.000000 -0.023560 2 6 0 0.201284 0.000000 1.934803 3 8 0 0.843661 0.000000 2.968522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.981637 0.000000 3 O 3.137826 1.217056 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 613.1048857 3.5116924 3.4916930 Leave Link 202 at Mon Jun 2 04:49:03 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 76.9470348471 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 Mon Jun 2 04:49:03 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 Mon Jun 2 04:49:04 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:49:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 04:49:05 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.163324694120 DIIS: error= 9.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.163324694120 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 9.03D-05 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 4.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=6.43D-04 OVMax= 5.11D-04 Cycle 2 Pass 1 IDiag 1: E= -308.163325225439 Delta-E= -0.000000531319 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.163325225439 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 4.96D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.481D+00 0.519D+00 Coeff-En: 0.369D-01 0.963D+00 Coeff: 0.480D+00 0.520D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=8.91D-04 DE=-5.31D-07 OVMax= 7.45D-04 Cycle 3 Pass 1 IDiag 1: E= -308.163325177147 Delta-E= 0.000000048291 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.163325225439 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 4.47D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.948D-02 0.470D+00 0.520D+00 Coeff-En: 0.000D+00 0.517D+00 0.483D+00 Coeff: 0.947D-02 0.471D+00 0.520D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=8.53D-04 DE= 4.83D-08 OVMax= 7.51D-04 Cycle 4 Pass 1 IDiag 1: E= -308.163325439515 Delta-E= -0.000000262368 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.163325439515 IErMin= 4 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-01 0.365D+00 0.434D+00 0.233D+00 Coeff: -0.322D-01 0.365D+00 0.434D+00 0.233D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=4.32D-04 DE=-2.62D-07 OVMax= 4.09D-04 Cycle 5 Pass 1 IDiag 1: E= -308.163325709057 Delta-E= -0.000000269542 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.163325709057 IErMin= 5 ErrMin= 6.32D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-02 0.105D+00 0.131D+00 0.136D+00 0.637D+00 Coeff: -0.841D-02 0.105D+00 0.131D+00 0.136D+00 0.637D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=7.18D-05 DE=-2.70D-07 OVMax= 4.93D-05 Cycle 6 Pass 1 IDiag 1: E= -308.163325711536 Delta-E= -0.000000002480 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.163325711536 IErMin= 5 ErrMin= 6.32D-06 ErrMax= 9.31D-06 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.237D-01 0.342D-01 0.827D-01 0.601D+00 0.263D+00 Coeff: -0.458D-02 0.237D-01 0.342D-01 0.827D-01 0.601D+00 0.263D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.56D-05 DE=-2.48D-09 OVMax= 1.24D-05 Cycle 7 Pass 1 IDiag 1: E= -308.163325713448 Delta-E= -0.000000001912 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.163325713448 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 9.71D-11 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.131D-01-0.169D-01 0.488D-02 0.209D+00-0.445D-01 Coeff-Com: 0.859D+00 Coeff: 0.844D-03-0.131D-01-0.169D-01 0.488D-02 0.209D+00-0.445D-01 Coeff: 0.859D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.24D-05 DE=-1.91D-09 OVMax= 8.65D-06 Cycle 8 Pass 1 IDiag 1: E= -308.163325713644 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.163325713644 IErMin= 8 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 9.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.436D-02-0.578D-02-0.109D-01-0.203D-01-0.182D-02 Coeff-Com: 0.272D-01 0.102D+01 Coeff: 0.481D-03-0.436D-02-0.578D-02-0.109D-01-0.203D-01-0.182D-02 Coeff: 0.272D-01 0.102D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=1.63D-05 DE=-1.96D-10 OVMax= 9.76D-06 Cycle 9 Pass 1 IDiag 1: E= -308.163325713666 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.163325713666 IErMin= 9 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04 0.903D-03 0.786D-03-0.119D-02-0.266D-01 0.268D-02 Coeff-Com: -0.117D+00 0.211D+00 0.929D+00 Coeff: 0.163D-04 0.903D-03 0.786D-03-0.119D-02-0.266D-01 0.268D-02 Coeff: -0.117D+00 0.211D+00 0.929D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.87D-06 DE=-2.22D-11 OVMax= 3.21D-06 Cycle 10 Pass 1 IDiag 1: E= -308.163325713670 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.163325713670 IErMin=10 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 3.11D-14 BMatP= 5.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04 0.578D-03 0.701D-03 0.104D-02-0.117D-02 0.485D-02 Coeff-Com: -0.298D-01-0.674D-01 0.174D+00 0.917D+00 Coeff: -0.482D-04 0.578D-03 0.701D-03 0.104D-02-0.117D-02 0.485D-02 Coeff: -0.298D-01-0.674D-01 0.174D+00 0.917D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=9.20D-07 DE=-3.41D-12 OVMax= 7.24D-07 Cycle 11 Pass 1 IDiag 1: E= -308.163325713670 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -308.163325713670 IErMin=11 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 7.02D-15 BMatP= 3.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-05 0.221D-04 0.729D-04 0.355D-04 0.175D-02 0.557D-03 Coeff-Com: 0.261D-02-0.191D-01-0.387D-01 0.956D-01 0.957D+00 Coeff: -0.802D-05 0.221D-04 0.729D-04 0.355D-04 0.175D-02 0.557D-03 Coeff: 0.261D-02-0.191D-01-0.387D-01 0.956D-01 0.957D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.14D-07 DE= 0.00D+00 OVMax= 2.12D-07 Cycle 12 Pass 1 IDiag 1: E= -308.163325713670 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.33D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -308.163325713670 IErMin=12 ErrMin= 3.33D-09 ErrMax= 3.33D-09 EMaxC= 1.00D-01 BMatC= 4.84D-16 BMatP= 7.02D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-05-0.450D-04-0.586D-04-0.353D-04-0.247D-04-0.504D-03 Coeff-Com: 0.208D-02 0.478D-02-0.153D-01-0.695D-01 0.953D-03 0.108D+01 Coeff: 0.364D-05-0.450D-04-0.586D-04-0.353D-04-0.247D-04-0.504D-03 Coeff: 0.208D-02 0.478D-02-0.153D-01-0.695D-01 0.953D-03 0.108D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=1.26D-07 DE= 1.14D-13 OVMax= 1.09D-07 SCF Done: E(RB+HF-LYP) = -308.163325714 A.U. after 12 cycles Convg = 0.6017D-08 -V/T = 2.2813 S**2 = 0.0000 KE= 2.405070339258D+02 PE=-9.222184719284D+02 EE= 2.966010774418D+02 Leave Link 502 at Mon Jun 2 04:49:06 2008, MaxMem= 1468006400 cpu: 4.2 (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= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:49:07 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:49:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 04:49:09 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.39833952D+00-2.78296697D-15 1.58073103D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000078122 0.000000000 0.000194157 2 6 -0.000145790 0.000000000 -0.000229527 3 8 0.000223912 0.000000000 0.000035370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229527 RMS 0.000137083 Leave Link 716 at Mon Jun 2 04:49:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166793 RMS 0.000140727 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= 1.31D+00 RLast= 4.40D-03 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 A1 R1 0.07767 R2 0.02908 0.93212 A1 0.02174 0.03287 0.03942 Eigenvalues --- 0.02922 0.08562 0.93437 RFO step: Lambda=-3.18374327D-07. Quartic linear search produced a step of 0.43257. Iteration 1 RMS(Cart)= 0.00199814 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000190 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 3.74475 -0.00017 -0.00183 0.00032 -0.00152 3.74323 R2 2.29990 0.00013 0.00028 -0.00001 0.00027 2.30018 A1 2.73898 -0.00012 0.00042 -0.00298 -0.00256 2.73642 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.002315 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-3.037333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 04:49:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.100871 0.000000 -0.022898 2 6 0 0.200059 0.000000 1.934943 3 8 0 0.844224 0.000000 2.967720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.980834 0.000000 3 O 3.136400 1.217201 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 605.5910585 3.5149887 3.4947047 Leave Link 202 at Mon Jun 2 04:49:10 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 19 alpha electrons 19 beta electrons nuclear repulsion energy 76.9685520577 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 Mon Jun 2 04:49:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 04:49:11 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 04:49:11 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. Leave Link 401 at Mon Jun 2 04:49:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.163323857303 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.163323857303 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 8.33D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=1.04D-03 OVMax= 7.61D-04 Cycle 2 Pass 1 IDiag 1: E= -308.163325803995 Delta-E= -0.000001946692 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.163325803995 IErMin= 2 ErrMin= 7.80D-05 ErrMax= 7.80D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 8.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D+00 0.843D+00 Coeff: 0.157D+00 0.843D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.06D-05 MaxDP=1.16D-03 DE=-1.95D-06 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: E= -308.163324470911 Delta-E= 0.000001333084 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.163325803995 IErMin= 2 ErrMin= 7.80D-05 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 1.75D-07 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 Coeff-Com: -0.453D-01 0.730D+00 0.315D+00 Coeff-En: 0.000D+00 0.789D+00 0.211D+00 Coeff: -0.197D-01 0.763D+00 0.256D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.67D-05 MaxDP=1.08D-03 DE= 1.33D-06 OVMax= 9.34D-04 Cycle 4 Pass 1 IDiag 1: E= -308.163326002239 Delta-E= -0.000001531328 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.163326002239 IErMin= 4 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.552D+00 0.190D+00 0.311D+00 Coeff: -0.535D-01 0.552D+00 0.190D+00 0.311D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.52D-04 DE=-1.53D-06 OVMax= 1.47D-04 Cycle 5 Pass 1 IDiag 1: E= -308.163326072357 Delta-E= -0.000000070118 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.163326072357 IErMin= 5 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 8.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.120D+00 0.146D-01 0.197D+00 0.681D+00 Coeff: -0.120D-01 0.120D+00 0.146D-01 0.197D+00 0.681D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=5.22D-05 DE=-7.01D-08 OVMax= 5.96D-05 Cycle 6 Pass 1 IDiag 1: E= -308.163326077385 Delta-E= -0.000000005028 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.163326077385 IErMin= 5 ErrMin= 6.91D-06 ErrMax= 9.57D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.763D-02-0.207D-01 0.119D+00 0.607D+00 0.289D+00 Coeff: -0.163D-02 0.763D-02-0.207D-01 0.119D+00 0.607D+00 0.289D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=5.23D-05 DE=-5.03D-09 OVMax= 2.86D-05 Cycle 7 Pass 1 IDiag 1: E= -308.163326079450 Delta-E= -0.000000002064 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.163326079450 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 7.02D-11 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.316D-01-0.899D-02-0.129D-01 0.120D+00 0.371D-01 Coeff-Com: 0.894D+00 Coeff: 0.263D-02-0.316D-01-0.899D-02-0.129D-01 0.120D+00 0.371D-01 Coeff: 0.894D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.18D-05 DE=-2.06D-09 OVMax= 2.36D-05 Cycle 8 Pass 1 IDiag 1: E= -308.163326079755 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.163326079755 IErMin= 8 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 7.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.779D-02 0.154D-02-0.173D-01-0.575D-01 0.718D-02 Coeff-Com: 0.149D+00 0.924D+00 Coeff: 0.732D-03-0.779D-02 0.154D-02-0.173D-01-0.575D-01 0.718D-02 Coeff: 0.149D+00 0.924D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=1.43D-05 DE=-3.05D-10 OVMax= 1.18D-05 Cycle 9 Pass 1 IDiag 1: E= -308.163326079785 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.163326079785 IErMin= 9 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 6.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.149D-02-0.999D-04 0.152D-02-0.197D-01-0.134D-01 Coeff-Com: -0.344D-01 0.159D+00 0.905D+00 Coeff: -0.100D-03 0.149D-02-0.999D-04 0.152D-02-0.197D-01-0.134D-01 Coeff: -0.344D-01 0.159D+00 0.905D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=7.41D-06 DE=-2.99D-11 OVMax= 5.09D-06 Cycle 10 Pass 1 IDiag 1: E= -308.163326079793 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.163326079793 IErMin=10 ErrMin= 4.78D-08 ErrMax= 4.78D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.117D-02 0.430D-04 0.192D-02 0.436D-02 0.142D-02 Coeff-Com: -0.272D-01-0.111D+00 0.129D+00 0.100D+01 Coeff: -0.105D-03 0.117D-02 0.430D-04 0.192D-02 0.436D-02 0.142D-02 Coeff: -0.272D-01-0.111D+00 0.129D+00 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=2.07D-06 DE=-8.19D-12 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: E= -308.163326079793 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.163326079793 IErMin=11 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.138D-03 0.731D-04 0.539D-04 0.263D-02 0.811D-03 Coeff-Com: -0.305D-02-0.372D-01-0.437D-01 0.210D+00 0.871D+00 Coeff: -0.143D-04 0.138D-03 0.731D-04 0.539D-04 0.263D-02 0.811D-03 Coeff: -0.305D-02-0.372D-01-0.437D-01 0.210D+00 0.871D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=5.67D-07 DE=-5.68D-13 OVMax= 5.04D-07 Cycle 12 Pass 1 IDiag 1: E= -308.163326079794 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.79D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.163326079794 IErMin=12 ErrMin= 4.79D-09 ErrMax= 4.79D-09 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 1.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.142D-03-0.347D-04-0.135D-03-0.456D-03-0.835D-05 Coeff-Com: 0.282D-02 0.122D-01-0.218D-01-0.949D-01-0.950D-02 0.111D+01 Coeff: 0.122D-04-0.142D-03-0.347D-04-0.135D-03-0.456D-03-0.835D-05 Coeff: 0.282D-02 0.122D-01-0.218D-01-0.949D-01-0.950D-02 0.111D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.93D-07 DE=-2.27D-13 OVMax= 1.55D-07 Cycle 13 Pass 1 IDiag 1: E= -308.163326079793 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.41D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -308.163326079794 IErMin=13 ErrMin= 9.41D-10 ErrMax= 9.41D-10 EMaxC= 1.00D-01 BMatC= 3.81D-17 BMatP= 1.25D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.181D-04 0.702D-05 0.785D-05 0.360D-05-0.120D-05 Coeff-Com: -0.319D-03-0.522D-03 0.470D-02 0.164D-01-0.715D-01-0.198D+00 Coeff-Com: 0.125D+01 Coeff: -0.132D-05 0.181D-04 0.702D-05 0.785D-05 0.360D-05-0.120D-05 Coeff: -0.319D-03-0.522D-03 0.470D-02 0.164D-01-0.715D-01-0.198D+00 Coeff: 0.125D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=4.78D-08 DE= 5.68D-13 OVMax= 5.07D-08 SCF Done: E(RB+HF-LYP) = -308.163326080 A.U. after 13 cycles Convg = 0.3145D-08 -V/T = 2.2813 S**2 = 0.0000 KE= 2.405058716596D+02 PE=-9.222610379802D+02 EE= 2.966232881830D+02 Leave Link 502 at Mon Jun 2 04:49:13 2008, MaxMem= 1468006400 cpu: 4.2 (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= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 04:49:13 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 04:49:14 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 Mon Jun 2 04:49:15 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.39082910D+00-1.74410303D-15 1.57091561D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000120772 0.000000000 0.000054610 2 6 0.000035137 0.000000000 0.000064830 3 8 0.000085634 0.000000000 -0.000119440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120772 RMS 0.000070399 Leave Link 716 at Mon Jun 2 04:49:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077450 RMS 0.000053026 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= 1.21D+00 RLast= 2.99D-03 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 A1 R1 0.07384 R2 0.00509 1.00226 A1 0.01317 0.02424 0.02629 Eigenvalues --- 0.02238 0.07711 1.00290 RFO step: Lambda=-4.19645346D-08. Quartic linear search produced a step of 0.25918. Iteration 1 RMS(Cart)= 0.00112684 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74323 -0.00002 -0.00039 0.00038 -0.00001 3.74322 R2 2.30018 -0.00008 0.00007 -0.00011 -0.00004 2.30014 A1 2.73642 -0.00004 -0.00066 -0.00096 -0.00162 2.73480 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-3.745204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9808 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2172 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 156.7856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.169 Angstoms. Leave Link 103 at Mon Jun 2 04:49:16 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 -0.100871 0.000000 -0.022898 2 6 0 0.200059 0.000000 1.934943 3 8 0 0.844224 0.000000 2.967720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.980834 0.000000 3 O 3.136400 1.217201 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(5-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 605.5910585 3.5149887 3.4947047 Leave Link 202 at Mon Jun 2 04:49:16 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.57318 -9.67989 -3.64685 -2.16009 -2.15182 Alpha occ. eigenvalues -- -2.15101 -0.47397 0.07889 0.20259 0.20653 Alpha occ. eigenvalues -- 0.22217 0.37166 0.37172 0.37785 0.37786 Alpha occ. eigenvalues -- 0.38682 0.51053 0.52053 0.52524 Alpha virt. eigenvalues -- 0.57104 0.58388 0.58970 0.70579 0.74365 Alpha virt. eigenvalues -- 0.74453 0.82189 0.95730 0.96319 1.09700 Alpha virt. eigenvalues -- 1.24978 1.29083 1.32148 1.33777 1.47435 Alpha 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0.00000 -0.00027 31 5PZ -0.00103 -0.03652 -0.05309 0.00005 0.00000 32 3 O 1S 0.00000 0.00000 -0.00022 0.00000 0.00000 33 2S 0.00000 0.00007 0.00355 0.00000 0.00000 34 3S 0.00000 0.00006 0.00852 0.00000 0.00000 35 4PX 0.00000 0.00013 0.00068 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00181 -0.00319 0.00000 0.00000 38 5PX 0.00001 0.00089 0.00176 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00003 -0.00698 -0.01006 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99975 7 5PX 0.00000 0.11809 8 5PY 0.00000 0.00000 0.08555 9 5PZ 0.00225 0.00000 0.00000 0.20758 10 6PX 0.00000 -0.32143 0.00000 0.00000 2.42441 11 6PY 0.00000 0.00000 -0.27189 0.00000 0.00000 12 6PZ -0.00105 0.00000 0.00000 -0.34461 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 -0.00002 0.00000 -0.00069 -0.00004 24 2S -0.00060 0.00052 0.00000 0.01385 0.00039 25 3S -0.00299 -0.00139 0.00000 -0.02151 0.00189 26 4PX -0.00018 -0.00421 0.00000 -0.00262 0.01997 27 4PY 0.00000 0.00000 -0.01097 0.00000 0.00000 28 4PZ -0.00190 -0.00090 0.00000 0.01426 0.00114 29 5PX -0.00006 0.00250 0.00000 -0.00699 0.01307 30 5PY 0.00000 0.00000 -0.01373 0.00000 0.00000 31 5PZ 0.00080 -0.00646 0.00000 -0.01634 0.00745 32 3 O 1S 0.00000 -0.00002 0.00000 -0.00012 0.00013 33 2S 0.00000 0.00030 0.00000 0.00216 -0.00227 34 3S 0.00001 0.00034 0.00000 0.00428 -0.00388 35 4PX 0.00000 0.00021 0.00000 0.00132 -0.00463 36 4PY 0.00000 0.00000 0.00093 0.00000 0.00000 37 4PZ 0.00000 0.00074 0.00000 -0.00381 -0.00154 38 5PX 0.00002 0.00199 0.00000 0.00324 -0.02447 39 5PY 0.00000 0.00000 0.00447 0.00000 0.00000 40 5PZ -0.00002 0.00172 0.00000 -0.01132 -0.00505 11 12 13 14 15 11 6PY 2.26226 12 6PZ 0.00000 1.70750 13 7D 0 0.00000 0.00000 1.48041 14 7D+1 0.00000 0.00000 0.00000 1.47375 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47548 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 0.14197 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14225 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14297 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 -0.00177 0.00000 0.00000 0.00000 24 2S 0.00000 0.01775 0.00005 0.00000 0.00000 25 3S 0.00000 0.14979 -0.00066 0.00026 0.00000 26 4PX 0.00000 0.00278 -0.00023 0.00090 0.00000 27 4PY 0.03182 0.00000 0.00000 0.00000 0.00134 28 4PZ 0.00000 0.00267 0.00249 0.00075 0.00000 29 5PX 0.00000 0.00710 -0.00004 0.00225 0.00000 30 5PY 0.05565 0.00000 0.00000 0.00000 0.00255 31 5PZ 0.00000 -0.04721 0.00007 0.00020 0.00000 32 3 O 1S 0.00000 0.00063 0.00000 0.00000 0.00000 33 2S 0.00000 -0.01151 0.00000 0.00000 0.00000 34 3S 0.00000 -0.02155 0.00003 -0.00001 0.00000 35 4PX 0.00000 -0.00305 0.00000 0.00000 0.00000 36 4PY -0.00813 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00072 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00740 0.00004 0.00001 0.00000 39 5PY -0.03469 0.00000 0.00000 0.00000 -0.00008 40 5PZ 0.00000 0.00409 0.00003 -0.00015 0.00000 16 17 18 19 20 16 7D+2 1.54560 17 7D-2 0.00000 1.54544 18 8D 0 0.00000 0.00000 0.15591 19 8D+1 0.00000 0.00000 0.00000 0.15522 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15632 21 8D+2 0.14733 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14732 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00029 -0.00004 0.00000 24 2S 0.00000 0.00000 0.00379 0.00041 0.00000 25 3S 0.00000 0.00000 -0.00292 0.00088 0.00000 26 4PX 0.00002 0.00000 -0.00154 0.00605 0.00000 27 4PY 0.00000 0.00003 0.00000 0.00000 0.00753 28 4PZ 0.00001 0.00000 0.00429 0.00229 0.00000 29 5PX 0.00004 0.00000 -0.00038 0.00876 0.00000 30 5PY 0.00000 0.00005 0.00000 0.00000 0.00941 31 5PZ 0.00000 0.00000 -0.00021 0.00039 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00006 0.00000 0.00000 34 3S 0.00000 0.00000 0.00088 -0.00021 0.00000 35 4PX 0.00000 0.00000 0.00011 0.00002 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 37 4PZ 0.00000 0.00000 0.00006 -0.00011 0.00000 38 5PX 0.00000 0.00000 0.00073 -0.00017 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00109 40 5PZ 0.00000 0.00000 0.00003 -0.00132 0.00000 21 22 23 24 25 21 8D+2 0.15834 22 8D-2 0.00000 0.15835 23 2 C 1S 0.00000 0.00000 2.09159 24 2S 0.00000 0.00000 -0.04934 0.50100 25 3S 0.00001 0.00000 -0.03465 0.31206 0.46448 26 4PX 0.00013 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00017 0.00000 0.00000 0.00000 28 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00015 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00017 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00022 0.00145 33 2S 0.00000 0.00000 -0.00016 0.00189 -0.01935 34 3S 0.00000 0.00000 0.00182 -0.03687 -0.05087 35 4PX 0.00000 0.00000 -0.00111 0.01826 -0.00671 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00296 0.04780 -0.00523 38 5PX -0.00002 0.00000 -0.00093 0.00873 -0.00930 39 5PY 0.00000 -0.00004 0.00000 0.00000 0.00000 40 5PZ -0.00002 0.00000 -0.00248 0.02423 -0.00368 26 27 28 29 30 26 4PX 0.44960 27 4PY 0.00000 0.33841 28 4PZ 0.00000 0.00000 0.56289 29 5PX 0.05005 0.00000 0.00000 0.05463 30 5PY 0.00000 0.04910 0.00000 0.00000 0.03084 31 5PZ 0.00000 0.00000 -0.00765 0.00000 0.00000 32 3 O 1S -0.00140 0.00000 -0.00314 -0.00027 0.00000 33 2S 0.01832 0.00000 0.03943 0.00463 0.00000 34 3S 0.00860 0.00000 0.01274 0.01016 0.00000 35 4PX 0.00189 0.00000 0.08054 0.00440 0.00000 36 4PY 0.00000 0.05552 0.00000 0.00000 0.01040 37 4PZ 0.07995 0.00000 0.05265 -0.00215 0.00000 38 5PX 0.01141 0.00000 0.02889 0.00144 0.00000 39 5PY 0.00000 0.05377 0.00000 0.00000 0.00865 40 5PZ 0.02898 0.00000 0.00232 -0.00339 0.00000 31 32 33 34 35 31 5PZ 0.07554 32 3 O 1S -0.00048 2.11694 33 2S 0.00920 -0.06932 0.58806 34 3S 0.02285 -0.04475 0.40734 0.50109 35 4PX 0.00236 0.00000 0.00000 0.00000 0.86190 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00416 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00237 0.00000 0.00000 0.00000 0.18525 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01031 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.85683 37 4PZ 0.00000 0.82421 38 5PX 0.00000 0.00000 0.17205 39 5PY 0.20501 0.00000 0.00000 0.19881 40 5PZ 0.00000 0.14630 0.00000 0.00000 0.11987 Gross orbital populations: 1 1 1 Cu 1S 2.00342 2 2S 0.47232 3 3S 0.52851 4 4PX 1.99552 5 4PY 1.99552 6 4PZ 1.99605 7 5PX -0.20310 8 5PY -0.20034 9 5PZ -0.15907 10 6PX 2.10424 11 6PY 2.03389 12 6PZ 1.45489 13 7D 0 1.62416 14 7D+1 1.62020 15 7D-1 1.62225 16 7D+2 1.69300 17 7D-2 1.69284 18 8D 0 0.30251 19 8D+1 0.31442 20 8D-1 0.31508 21 8D+2 0.30594 22 8D-2 0.30598 23 2 C 1S 1.99841 24 2S 0.87568 25 3S 0.73071 26 4PX 0.66659 27 4PY 0.52665 28 4PZ 0.83379 29 5PX 0.13556 30 5PY 0.15282 31 5PZ -0.03323 32 3 O 1S 1.99921 33 2S 0.97239 34 3S 0.82059 35 4PX 1.14157 36 4PY 1.12050 37 4PZ 1.13577 38 5PX 0.37656 39 5PY 0.43482 40 5PZ 0.29338 Condensed to atoms (all electrons): 1 2 3 1 Cu 23.782831 0.159429 -0.124033 2 C 0.159429 5.208152 0.519402 3 O -0.124033 0.519402 7.899422 Mulliken atomic charges: 1 1 Cu -4.818227 2 C 0.113018 3 O -0.294791 Sum of Mulliken charges= -5.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -4.818227 2 C 0.113018 3 O -0.294791 Sum of Mulliken charges= -5.00000 Electronic spatial extent (au): = 716.8587 Charge= -5.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5351 Y= 0.0000 Z= 3.9929 Tot= 5.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.3152 YY= -163.3886 ZZ= -156.6514 XY= 0.0000 XZ= -8.5841 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5302 YY= -0.6035 ZZ= 6.1337 XY= 0.0000 XZ= -8.5841 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.4090 YYY= 0.0000 ZZZ= -47.7503 XYY= 15.5221 XXY= 0.0000 XXZ= -7.1373 XZZ= 6.5734 YZZ= 0.0000 YYZ= -5.1758 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1959.1054 YYYY= -1851.7126 ZZZZ= -2077.1141 XXXY= 0.0000 XXXZ= -113.4154 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -142.1106 ZZZY= 0.0000 XXYY= -634.8530 XXZZ= -666.3115 YYZZ= -635.8478 XXYZ= 0.0000 YYXZ= -36.2205 ZZXY= 0.0000 N-N= 7.696855205770D+01 E-N=-9.222610379396D+02 KE= 2.405058716596D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.57318 29.12493 2 O -9.67989 15.97317 3 O -3.64685 2.68772 4 O -2.16009 5.08854 5 O -2.15182 5.09310 6 O -2.15101 5.09306 7 O -0.47397 2.78389 8 O 0.07889 2.42495 9 O 0.20259 2.02269 10 O 0.20653 1.95842 11 O 0.22217 2.13401 12 O 0.37166 8.97075 13 O 0.37172 8.99043 14 O 0.37785 9.38264 15 O 0.37786 9.38321 16 O 0.38682 8.30771 17 O 0.51053 0.44844 18 O 0.52053 0.26277 19 O 0.52524 0.12251 20 V 0.57104 1.10634 21 V 0.58388 1.90722 22 V 0.58970 1.42087 23 V 0.70579 0.54609 24 V 0.74365 0.66687 25 V 0.74453 0.64784 26 V 0.82189 1.28996 27 V 0.95730 1.46038 28 V 0.96319 1.36445 29 V 1.09700 2.40666 30 V 1.24978 3.07824 31 V 1.29083 2.95401 32 V 1.32148 2.94245 33 V 1.33777 2.75773 34 V 1.47435 4.28161 35 V 1.47444 4.28004 36 V 1.56477 4.21919 37 V 1.57024 4.14158 38 V 1.69300 4.35414 39 V 2.21600 3.78847 40 V 3.31659 1.97758 Total kinetic energy from orbitals= 2.405058716596D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 04:49:17 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm5 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99770 -3.62744 2 Cu 1 S Val( 4S) 0.75049 0.53853 3 Cu 1 S Ryd( 5S) 0.00568 1.74446 4 Cu 1 px Cor( 3p) 1.99991 -2.14983 5 Cu 1 px Val( 4p) 1.87937 0.52605 6 Cu 1 px Ryd( 5p) 0.00227 0.76115 7 Cu 1 py Cor( 3p) 1.99995 -2.15018 8 Cu 1 py Val( 4p) 1.82670 0.52531 9 Cu 1 py Ryd( 5p) 0.00022 0.75014 10 Cu 1 pz Cor( 3p) 1.99886 -2.15352 11 Cu 1 pz Val( 4p) 1.31793 0.52570 12 Cu 1 pz Ryd( 5p) 0.00371 1.22517 13 Cu 1 dxy Val( 3d) 1.99887 0.37750 14 Cu 1 dxy Ryd( 4d) 0.00002 1.47514 15 Cu 1 dxz Val( 3d) 1.94229 0.37778 16 Cu 1 dxz Ryd( 4d) 0.00023 1.59264 17 Cu 1 dyz Val( 3d) 1.94369 0.37758 18 Cu 1 dyz Ryd( 4d) 0.00008 1.55282 19 Cu 1 dx2y2 Val( 3d) 1.99900 0.37748 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 1.47554 21 Cu 1 dz2 Val( 3d) 1.94504 0.37295 22 Cu 1 dz2 Ryd( 4d) 0.00103 1.92027 23 C 2 S Cor( 1S) 1.99984 -9.58360 24 C 2 S Val( 2S) 1.48426 0.19820 25 C 2 S Ryd( 3S) 0.02336 1.38118 26 C 2 px Val( 2p) 0.74444 0.53220 27 C 2 px Ryd( 3p) 0.00972 0.97261 28 C 2 py Val( 2p) 0.63408 0.49929 29 C 2 py Ryd( 3p) 0.00192 0.94904 30 C 2 pz Val( 2p) 0.86455 0.55369 31 C 2 pz Ryd( 3p) 0.01479 1.26082 32 O 3 S Cor( 1S) 1.99985 -18.34184 33 O 3 S Val( 2S) 1.74121 -0.34683 34 O 3 S Ryd( 3S) 0.00239 2.38188 35 O 3 px Val( 2p) 1.62302 0.28372 36 O 3 px Ryd( 3p) 0.00220 1.30928 37 O 3 py Val( 2p) 1.59313 0.30455 38 O 3 py Ryd( 3p) 0.00134 1.32037 39 O 3 pz Val( 2p) 1.64369 0.24599 40 O 3 pz Ryd( 3p) 0.00316 1.26705 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -4.61305 17.99642 15.60337 0.01327 33.61305 C 2 0.22305 1.99984 3.72732 0.04979 5.77695 O 3 -0.60999 1.99985 6.60105 0.00909 8.60999 ======================================================================= * Total * -5.00000 21.99611 25.93174 0.07215 48.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99611 ( 99.9676% of 12) Valence 25.93174 ( 99.7375% of 26) Natural Minimal Basis 47.92785 ( 99.8497% of 48) Natural Rydberg Basis 0.07215 ( 0.1503% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.75)3d( 9.83)4p( 5.02)5S( 0.01)5p( 0.01) C 2 [core]2S( 1.48)2p( 2.24)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.74)2p( 4.86)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.1799 0.2813 2. C 1.1799 0.0000 1.8771 3. O 0.2813 1.8771 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.4611 2. C 3.0569 3. O 2.1583 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7290 -0.0553 2. C 0.7290 0.0000 1.2220 3. O -0.0553 1.2220 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6737 2. C 1.9510 3. O 1.1667 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.1852 -0.2048 2. C 1.1852 0.0000 0.4837 3. O -0.2048 0.4837 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.9804 2. C 1.6689 3. O 0.2789 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 46.69280 1.30720 6 4 0 9 2 3 0.28 2(2) 1.90 46.36450 1.63550 6 6 0 7 3 3 0.88 3(3) 1.90 46.69280 1.30720 6 4 0 9 2 3 0.28 4(1) 1.80 46.69280 1.30720 6 4 0 9 2 3 0.28 5(2) 1.80 46.36450 1.63550 6 6 0 7 2 3 0.88 6(3) 1.80 46.69280 1.30720 6 4 0 9 2 3 0.28 7(1) 1.70 47.13121 0.86879 6 3 0 10 1 3 1.18 8(2) 1.70 47.09953 0.90047 6 3 0 10 1 3 0.28 9(3) 1.70 46.74704 1.25296 6 4 0 9 1 3 1.18 10(4) 1.70 47.09953 0.90047 6 3 0 10 1 3 0.28 11(5) 1.70 46.74704 1.25296 6 4 0 9 1 3 1.18 12(6) 1.70 47.09953 0.90047 6 3 0 10 1 3 0.28 13(7) 1.70 46.74704 1.25296 6 4 0 9 1 3 1.18 14(8) 1.70 47.09953 0.90047 6 3 0 10 1 3 0.28 15(9) 1.70 46.74704 1.25296 6 4 0 9 1 3 1.18 16(1) 1.60 46.75665 1.24335 6 2 0 11 0 3 1.18 17(2) 1.60 46.75665 1.24335 6 2 0 11 0 3 1.18 18(1) 1.50 46.34984 1.65016 6 1 0 12 0 3 1.18 19(2) 1.50 46.34984 1.65016 6 1 0 12 0 3 1.18 20(1) 1.70 47.13121 0.86879 6 3 0 10 1 3 1.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99610 ( 99.968% of 12) Valence Lewis 25.13511 ( 96.673% of 26) ================== ============================ Total Lewis 47.13121 ( 98.190% of 48) ----------------------------------------------------- Valence non-Lewis 0.83445 ( 1.738% of 48) Rydberg non-Lewis 0.03434 ( 0.072% of 48) ================== ============================ Total non-Lewis 0.86879 ( 1.810% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99998) BD ( 1) C 2 - O 3 ( 22.95%) 0.4790* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0328 0.0000 0.0000 ( 77.05%) 0.8778* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 2. (1.99953) BD ( 2) C 2 - O 3 ( 23.18%) 0.4814* C 2 s( 0.78%)p99.99( 99.22%) 0.0000 -0.0825 -0.0322 -0.9334 0.0412 0.0000 0.0000 0.3452 0.0115 ( 76.82%) 0.8765* O 3 s( 3.03%)p31.98( 96.97%) 0.0000 -0.1740 -0.0059 -0.7507 -0.0038 0.0000 0.0000 0.6372 -0.0077 3. (1.99837) BD ( 3) C 2 - O 3 ( 28.88%) 0.5374* C 2 s( 26.29%)p 2.80( 73.71%) -0.0001 -0.4893 -0.1532 -0.2510 0.0407 0.0000 0.0000 -0.8171 0.0691 ( 71.12%) 0.8433* O 3 s( 38.04%)p 1.63( 61.96%) 0.0000 -0.6160 -0.0298 0.5873 -0.0195 0.0000 0.0000 0.5230 -0.0269 4. (1.99770) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 5. (1.99991) 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. (1.99995) 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 0.0007 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99886) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 8. (1.99984) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (1.99985) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (2.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0008 0.0000 0.0000 0.0000 0.9913 -0.0032 0.0000 0.0000 -0.1317 0.0007 0.0000 0.0000 0.0000 0.0000 11. (2.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0015 -0.0002 0.0000 -0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0001 0.0000 0.0000 -0.1346 0.0007 0.0000 0.0000 0.9908 -0.0032 0.0113 -0.0001 12. (1.99898) LP ( 3)Cu 1 s( 0.00%)p 1.00( 24.64%)d 3.06( 75.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4964 0.0030 0.0000 0.0000 0.0000 0.1123 -0.0001 0.0000 0.0000 0.8608 -0.0006 0.0000 0.0000 0.0000 0.0000 13. (1.99874) LP ( 4)Cu 1 s( 5.72%)p 0.54( 3.08%)d15.95( 91.20%) -0.0001 0.2391 0.0015 0.0000 0.1575 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0740 0.0218 0.0000 0.0000 -0.3738 -0.0004 0.0000 0.0000 -0.0411 0.0000 -0.8778 0.0000 14. (1.99757) LP ( 5)Cu 1 s( 0.08%)p99.99( 19.63%)d99.99( 80.29%) 0.0003 0.0272 -0.0075 0.0000 -0.4397 0.0060 0.0000 0.0000 0.0000 0.0002 0.0535 0.0091 0.0000 0.0000 0.7860 -0.0008 0.0000 0.0000 0.1113 -0.0001 -0.4156 0.0008 15. (1.98845) LP ( 6)Cu 1 s( 12.66%)p 6.10( 77.23%)d 0.80( 10.11%) -0.0006 0.3546 -0.0295 0.0000 -0.6903 0.0223 0.0000 0.0000 0.0000 -0.0003 -0.5434 0.0111 0.0000 0.0000 -0.2818 0.0025 0.0000 0.0000 -0.0411 -0.0001 0.1408 0.0138 16. (1.77059) LP ( 7)Cu 1 s( 0.00%)p 1.00( 75.36%)d 0.33( 24.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.8681 0.0105 0.0000 0.0000 0.0000 0.0688 0.0010 0.0000 0.0000 0.4915 0.0059 0.0000 0.0000 0.0000 0.0000 17. (1.62929) LP ( 8)Cu 1 s( 14.29%)p 4.91( 70.20%)d 1.09( 15.51%) 0.0000 0.3780 0.0015 0.0000 0.5518 0.0249 0.0000 0.0000 0.0000 0.0000 -0.6300 -0.0005 0.0000 0.0000 0.3796 0.0095 0.0000 0.0000 0.0498 0.0011 0.0912 0.0109 18. (0.23101) LP*( 9)Cu 1 s( 66.89%)p 0.45( 30.19%)d 0.04( 2.92%) 0.0000 0.8111 0.1047 0.0000 0.0115 0.0228 0.0000 0.0000 0.0000 0.0000 0.5402 0.0971 0.0000 0.0000 0.0296 0.0047 0.0000 0.0000 0.0012 -0.0004 0.1675 0.0137 19. (1.78866) LP ( 1) C 2 s( 74.58%)p 0.34( 25.42%) -0.0003 0.8631 -0.0304 -0.2396 -0.0139 0.0000 0.0000 -0.4416 -0.0397 20. (1.96495) LP ( 1) O 3 s( 58.94%)p 0.70( 41.06%) -0.0003 0.7675 -0.0180 0.3017 0.0041 0.0000 0.0000 0.5651 0.0142 21. (0.00157) RY*( 1)Cu 1 s( 81.30%)p 0.13( 10.71%)d 0.10( 7.99%) 0.0000 -0.0444 0.9006 0.0000 -0.0256 -0.0851 0.0000 0.0000 0.0000 0.0000 -0.0496 -0.3110 0.0000 0.0000 -0.0057 0.1366 0.0000 0.0000 -0.0003 0.0181 -0.0169 0.2462 22. (0.00036) RY*( 2)Cu 1 s( 6.72%)p 0.15( 0.99%)d13.74( 92.29%) 0.0000 0.0080 0.2591 0.0000 -0.0099 0.0307 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0919 0.0000 0.0000 0.0000 -0.2194 0.0000 0.0000 0.0001 0.0010 0.0007 -0.9353 23. (0.00002) RY*( 3)Cu 1 s( 0.00%)p 1.00( 22.70%)d 3.40( 77.30%) 24. (0.00003) RY*( 4)Cu 1 s( 8.01%)p 9.20( 73.63%)d 2.29( 18.37%) 25. (0.00001) RY*( 5)Cu 1 s( 4.29%)p 3.40( 14.59%)d18.89( 81.11%) 26. (0.00000) RY*( 6)Cu 1 s( 0.00%)p 1.00( 77.26%)d 0.29( 22.74%) 27. (0.00000) RY*( 7)Cu 1 s( 0.04%)p99.99( 99.67%)d 8.13( 0.29%) 28. (0.00000) RY*( 8)Cu 1 s( 0.02%)p 3.07( 0.06%)d99.99( 99.92%) 29. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 30. (0.01945) RY*( 1) C 2 s( 31.11%)p 2.21( 68.89%) 0.0000 -0.0911 0.5503 -0.0813 -0.5802 0.0000 0.0000 -0.1015 -0.5791 31. (0.00461) RY*( 2) C 2 s( 1.40%)p70.28( 98.60%) 0.0000 0.0235 0.1161 -0.0240 -0.6444 0.0000 0.0000 0.0033 0.7550 32. (0.00216) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.9995 0.0000 0.0000 33. (0.00105) RY*( 4) C 2 s( 65.83%)p 0.52( 34.17%) 0.0000 -0.0049 0.8113 -0.0349 0.4945 0.0000 0.0000 -0.0887 0.2968 34. (0.00287) RY*( 1) O 3 s( 9.87%)p 9.13( 90.13%) 0.0000 0.0074 0.3141 0.0068 0.6621 0.0000 0.0000 0.0087 -0.6803 35. (0.00134) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 0.0000 0.0000 36. (0.00065) RY*( 3) O 3 s( 9.89%)p 9.12( 90.11%) 0.0000 0.0269 0.3133 -0.0031 -0.7486 0.0000 0.0000 -0.0049 -0.5837 37. (0.00020) RY*( 4) O 3 s( 80.23%)p 0.25( 19.77%) 0.0000 -0.0183 0.8955 0.0193 0.0290 0.0000 0.0000 0.0316 0.4421 38. (0.22699) BD*( 1) C 2 - O 3 ( 77.05%) 0.8778* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0328 0.0000 0.0000 ( 22.95%) -0.4790* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 39. (0.33417) BD*( 2) C 2 - O 3 ( 76.82%) 0.8765* C 2 s( 0.78%)p99.99( 99.22%) 0.0000 -0.0825 -0.0322 -0.9334 0.0412 0.0000 0.0000 0.3452 0.0115 ( 23.18%) -0.4814* O 3 s( 3.03%)p31.98( 96.97%) 0.0000 -0.1740 -0.0059 -0.7507 -0.0038 0.0000 0.0000 0.6372 -0.0077 40. (0.04228) BD*( 3) C 2 - O 3 ( 71.12%) 0.8433* C 2 s( 26.29%)p 2.80( 73.71%) -0.0001 -0.4893 -0.1532 -0.2510 0.0407 0.0000 0.0000 -0.8171 0.0691 ( 28.88%) -0.5374* O 3 s( 38.04%)p 1.63( 61.96%) 0.0000 -0.6160 -0.0298 0.5873 -0.0195 0.0000 0.0000 0.5230 -0.0269 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 32.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2) C 2 - O 3 32.0 0.0 111.8 0.0 79.8 129.8 0.0 82.1 3. BD ( 3) C 2 - O 3 32.0 0.0 15.7 0.0 16.2 131.1 180.0 16.9 15. LP ( 6)Cu 1 -- -- 128.6 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 8)Cu 1 -- -- 137.6 0.0 -- -- -- -- 18. LP*( 9)Cu 1 -- -- 3.1 0.0 -- -- -- -- 19. LP ( 1) C 2 -- -- 152.2 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 27.8 0.0 -- -- -- -- 38. BD*( 1) C 2 - O 3 32.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 39. BD*( 2) C 2 - O 3 32.0 0.0 111.8 0.0 79.8 129.8 0.0 82.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 18. LP*( 9)Cu 1 1.70 4.20 0.080 13. LP ( 4)Cu 1 / 18. LP*( 9)Cu 1 1.36 0.19 0.015 17. LP ( 8)Cu 1 / 21. RY*( 1)Cu 1 0.52 0.99 0.022 18. LP*( 9)Cu 1 / 21. RY*( 1)Cu 1 2.51 0.92 0.126 18. LP*( 9)Cu 1 / 24. RY*( 4)Cu 1 2.87 1.03 0.143 18. LP*( 9)Cu 1 / 25. RY*( 5)Cu 1 0.90 1.10 0.083 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.89 4.67 0.058 4. CR ( 1)Cu 1 / 31. RY*( 2) C 2 0.46 4.73 0.042 4. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.53 4.25 0.046 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 5.28 4.74 0.143 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.37 2.77 0.031 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.33 2.75 0.029 7. CR ( 4)Cu 1 / 30. RY*( 1) C 2 0.16 3.19 0.020 7. CR ( 4)Cu 1 / 31. RY*( 2) C 2 0.08 3.25 0.014 7. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.10 2.77 0.016 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.92 3.26 0.049 12. LP ( 3)Cu 1 / 32. RY*( 3) C 2 0.44 0.53 0.014 12. LP ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 2.33 0.19 0.020 13. LP ( 4)Cu 1 / 31. RY*( 2) C 2 0.25 0.72 0.012 13. LP ( 4)Cu 1 / 33. RY*( 4) C 2 0.77 1.06 0.025 13. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.73 0.24 0.013 14. LP ( 5)Cu 1 / 30. RY*( 1) C 2 0.25 0.64 0.011 14. LP ( 5)Cu 1 / 31. RY*( 2) C 2 0.23 0.70 0.011 14. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 1.55 0.22 0.018 15. LP ( 6)Cu 1 / 30. RY*( 1) C 2 1.32 0.53 0.024 15. LP ( 6)Cu 1 / 33. RY*( 4) C 2 0.06 0.93 0.007 15. LP ( 6)Cu 1 / 36. RY*( 3) O 3 0.33 0.79 0.015 15. LP ( 6)Cu 1 / 39. BD*( 2) C 2 - O 3 2.68 0.11 0.017 15. LP ( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 4.24 0.60 0.045 16. LP ( 7)Cu 1 / 32. RY*( 3) C 2 0.39 0.45 0.013 16. LP ( 7)Cu 1 / 38. BD*( 1) C 2 - O 3 18.24 0.11 0.040 17. LP ( 8)Cu 1 / 30. RY*( 1) C 2 0.05 0.54 0.005 17. LP ( 8)Cu 1 / 31. RY*( 2) C 2 0.07 0.60 0.006 17. LP ( 8)Cu 1 / 33. RY*( 4) C 2 0.27 0.93 0.016 17. LP ( 8)Cu 1 / 36. RY*( 3) O 3 0.20 0.80 0.012 17. LP ( 8)Cu 1 / 37. RY*( 4) O 3 0.05 1.67 0.009 17. LP ( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 15.91 0.12 0.039 17. LP ( 8)Cu 1 / 40. BD*( 3) C 2 - O 3 1.65 0.61 0.031 18. LP*( 9)Cu 1 / 30. RY*( 1) C 2 0.62 0.47 0.043 18. LP*( 9)Cu 1 / 31. RY*( 2) C 2 0.17 0.53 0.025 18. LP*( 9)Cu 1 / 34. RY*( 1) O 3 0.10 0.91 0.025 18. LP*( 9)Cu 1 / 39. BD*( 2) C 2 - O 3 0.72 0.05 0.010 18. LP*( 9)Cu 1 / 40. BD*( 3) C 2 - O 3 0.18 0.54 0.024 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 18. LP*( 9)Cu 1 1.33 0.40 0.022 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Cu 1 0.06 1.32 0.008 3. BD ( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 5.30 1.01 0.070 3. BD ( 3) C 2 - O 3 / 21. RY*( 1)Cu 1 0.25 1.94 0.020 3. BD ( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.49 2.14 0.029 8. CR ( 1) C 2 / 18. LP*( 9)Cu 1 5.45 10.15 0.223 9. CR ( 1) O 3 / 18. LP*( 9)Cu 1 1.10 18.91 0.137 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 74.89 0.40 0.156 19. LP ( 1) C 2 / 21. RY*( 1)Cu 1 2.13 1.33 0.050 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.29 1.53 0.020 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 1.96 1.44 0.050 19. LP ( 1) C 2 / 25. RY*( 5)Cu 1 0.56 1.50 0.027 20. LP ( 1) O 3 / 18. LP*( 9)Cu 1 6.54 0.68 0.063 20. LP ( 1) O 3 / 24. RY*( 4)Cu 1 0.11 1.71 0.012 20. LP ( 1) O 3 / 25. RY*( 5)Cu 1 0.10 1.78 0.012 38. BD*( 1) C 2 - O 3 / 23. RY*( 3)Cu 1 0.05 0.77 0.017 39. BD*( 2) C 2 - O 3 / 27. RY*( 7)Cu 1 0.42 0.14 0.017 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 1.34 1.48 0.040 9. CR ( 1) O 3 / 30. RY*( 1) C 2 4.96 19.38 0.278 20. LP ( 1) O 3 / 30. RY*( 1) C 2 12.76 1.15 0.108 38. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 2.34 0.35 0.075 38. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.15 0.72 0.076 39. BD*( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.33 0.42 0.050 39. BD*( 2) C 2 - O 3 / 31. RY*( 2) C 2 2.08 0.48 0.069 39. BD*( 2) C 2 - O 3 / 34. RY*( 1) O 3 1.08 0.86 0.066 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 7.38 0.49 0.124 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 1.99770 -3.62749 40(r),18(g),30(r),39(r) 31(r) 5. CR ( 2)Cu 1 1.99991 -2.14983 39(r) 6. CR ( 3)Cu 1 1.99995 -2.15025 38(r) 7. CR ( 4)Cu 1 1.99886 -2.15349 40(r),30(r),39(r),31(r) 10. LP ( 1)Cu 1 2.00000 0.37773 11. LP ( 2)Cu 1 2.00000 0.37773 12. LP ( 3)Cu 1 1.99898 0.41128 38(r),32(r) 13. LP ( 4)Cu 1 1.99874 0.38001 18(g),39(r),33(r),31(r) 14. LP ( 5)Cu 1 1.99757 0.40333 39(r),30(r),31(r) 15. LP ( 6)Cu 1 1.98845 0.50791 40(r),39(r),30(r),36(r) 33(r) 16. LP ( 7)Cu 1 1.77059 0.49161 38(r),32(r) 17. LP ( 8)Cu 1 1.62929 0.50361 39(r),40(r),21(g),33(r) 36(r),31(r),37(r),30(r) 18. LP*( 9)Cu 1 0.23101 0.56894 24(g),21(g),25(g),30(r) 39(r),31(r),40(r),34(r) 21. RY*( 1)Cu 1 0.00157 1.49384 22. RY*( 2)Cu 1 0.00036 1.69641 23. RY*( 3)Cu 1 0.00002 1.37340 24. RY*( 4)Cu 1 0.00003 1.60197 25. RY*( 5)Cu 1 0.00001 1.67040 26. RY*( 6)Cu 1 0.00000 0.92900 27. RY*( 7)Cu 1 0.00000 0.75747 28. RY*( 8)Cu 1 0.00000 1.47609 29. RY*( 9)Cu 1 0.00000 1.47554 ------------------------------- Total Lewis 33.38003 ( 99.3068%) Valence non-Lewis 0.23101 ( 0.6873%) Rydberg non-Lewis 0.00201 ( 0.0060%) ------------------------------- Total unit 1 33.61305 (100.0000%) Charge unit 1 -4.61305 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 1.99998 0.20858 2. BD ( 2) C 2 - O 3 1.99953 0.17097 18(r),21(r) 3. BD ( 3) C 2 - O 3 1.99837 -0.44477 18(r),30(g),22(r),21(r) 8. CR ( 1) C 2 1.99984 -9.58396 18(r) 9. CR ( 1) O 3 1.99985 -18.34279 30(v),18(r) 19. LP ( 1) C 2 1.78866 0.16582 18(r),21(r),24(r),25(r) 22(r) 20. LP ( 1) O 3 1.96495 -0.10802 30(v),18(r),24(r),25(r) 30. RY*( 1) C 2 0.01945 1.03962 31. RY*( 2) C 2 0.00461 1.10027 32. RY*( 3) C 2 0.00216 0.94518 33. RY*( 4) C 2 0.00105 1.43502 34. RY*( 1) O 3 0.00287 1.47510 35. RY*( 2) O 3 0.00134 1.32038 36. RY*( 3) O 3 0.00065 1.30114 37. RY*( 4) O 3 0.00020 2.17624 38. BD*( 1) C 2 - O 3 0.22699 0.59911 32(g),35(g),23(r) 39. BD*( 2) C 2 - O 3 0.33417 0.61974 40(g),31(g),30(g),34(g) 18(r),27(r) 40. BD*( 3) C 2 - O 3 0.04228 1.10996 ------------------------------- Total Lewis 13.75118 ( 95.5809%) Valence non-Lewis 0.60344 ( 4.1944%) Rydberg non-Lewis 0.03233 ( 0.2247%) ------------------------------- Total unit 2 14.38695 (100.0000%) Charge unit 2 -0.38695 Sorting of NBOs: 9 8 4 7 6 5 3 20 19 2 Sorting of NBOs: 1 10 11 13 14 12 16 17 15 18 Sorting of NBOs: 38 39 27 26 32 30 31 40 36 35 Sorting of NBOs: 23 33 34 29 28 21 24 25 22 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 20 19 2 Reordering of NBOs for storage: 1 10 11 13 14 12 16 17 15 18 Reordering of NBOs for storage: 38 39 40 27 26 32 30 31 36 35 Reordering of NBOs for storage: 23 33 34 29 28 21 24 25 22 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD BD LP LP LP LP LP LP LP LP LP* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 04:49:30 2008, MaxMem= 1468006400 cpu: 13.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=1.98083363 R2=1.21720059 A1=156.78559952 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(5-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CONB Om5\\-5,1\Cu,-0.1008711595,0.,-0.0228982254\C,0.2000589364,0.,1.934943 1741\O,0.8442239542,0.,2.9677203497\\Version=IA64L-G03RevE.01\HF=-308. 1633261\RMSD=3.145e-09\RMSF=7.040e-05\Thermal=0.\Dipole=3.1195257,0.,1 1.5682413\PG=CS [SG(C1Cu1O1)]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 5.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 04:49:31 2008.