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/356669/Gau-17762.inp -scrdir=/scratch/batch/356669/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 17763. 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=Cu1CONBOTp1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Full ,NBOread,SaveNBOs) ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 07:58:05 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTp1 ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 1.9592 R2 1.1831 A1 140.1941 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 07:58:06 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) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:07 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5931585 3.8876227 3.8214744 Leave Link 202 at Mon Jun 2 07:58:08 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.3760138333 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:09 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:58:10 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= -174.499156876170 Leave Link 401 at Mon Jun 2 07:58:10 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= -308.800054145528 DIIS: error= 1.32D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.800054145528 IErMin= 1 ErrMin= 1.32D-01 ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 4.45D-01 BMatP= 4.45D-01 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= -0.039 Goal= None Shift= 0.000 GapD= -0.039 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=6.61D-02 MaxDP=8.70D-01 OVMax= 9.43D-01 Cycle 2 Pass 1 IDiag 1: E= -308.651367163546 Delta-E= 0.148686981982 Rises=F Damp=T DIIS: error= 2.93D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.800054145528 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 4.45D-01 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.134D+00 0.113D+01 Coeff-En: 0.690D+00 0.310D+00 Coeff: 0.107D+00 0.893D+00 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=1.67D-02 MaxDP=2.21D-01 DE= 1.49D-01 OVMax= 9.49D-01 Cycle 3 Pass 1 IDiag 1: E= -308.707638184242 Delta-E= -0.056271020696 Rises=F Damp=F DIIS: error= 1.09D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.800054145528 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 1.09D-01 EMaxC= 1.00D-01 BMatC= 5.19D-01 BMatP= 6.26D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.425D+00 0.210D+00 0.365D+00 Coeff: 0.425D+00 0.210D+00 0.365D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=3.81D-02 MaxDP=5.45D-01 DE=-5.63D-02 OVMax= 6.74D-01 Cycle 4 Pass 1 IDiag 1: E= -305.123848870755 Delta-E= 3.583789313488 Rises=F Damp=F DIIS: error= 5.36D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -308.800054145528 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 5.36D-01 EMaxC= 1.00D-01 BMatC= 6.90D+00 BMatP= 6.26D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.531D+00 0.655D-02 0.347D+00 0.116D+00 Coeff: 0.531D+00 0.655D-02 0.347D+00 0.116D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.68D-02 MaxDP=4.28D-01 DE= 3.58D+00 OVMax= 5.19D-01 Cycle 5 Pass 1 IDiag 1: E= -308.969025513710 Delta-E= -3.845176642956 Rises=F Damp=F DIIS: error= 9.61D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.969025513710 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 9.61D-02 EMaxC= 1.00D-01 BMatC= 2.87D-01 BMatP= 6.26D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.173D+00 0.000D+00 0.243D+00 0.000D+00 0.584D+00 Coeff: 0.173D+00 0.000D+00 0.243D+00 0.000D+00 0.584D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=1.04D-01 DE=-3.85D+00 OVMax= 1.28D-01 Cycle 6 Pass 1 IDiag 1: E= -309.132310444352 Delta-E= -0.163284930642 Rises=F Damp=F DIIS: error= 3.58D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.132310444352 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 3.58D-02 EMaxC= 1.00D-01 BMatC= 3.45D-02 BMatP= 6.26D-02 IDIUse=3 WtCom= 6.42D-01 WtEn= 3.58D-01 Coeff-Com: -0.490D-01 0.239D-01 0.102D-01-0.125D-01 0.273D+00 0.754D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: -0.315D-01 0.153D-01 0.658D-02-0.804D-02 0.238D+00 0.780D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.50D-03 MaxDP=3.86D-02 DE=-1.63D-01 OVMax= 3.92D-02 Cycle 7 Pass 1 IDiag 1: E= -309.154523020761 Delta-E= -0.022212576409 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.154523020761 IErMin= 7 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.45D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.118D-01-0.106D-01-0.199D-02-0.936D-03-0.119D-01 0.180D+00 Coeff-Com: 0.833D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.109D+00 Coeff-En: 0.891D+00 Coeff: 0.105D-01-0.940D-02-0.177D-02-0.834D-03-0.106D-01 0.172D+00 Coeff: 0.840D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.20D-04 MaxDP=8.78D-03 DE=-2.22D-02 OVMax= 1.05D-02 Cycle 8 Pass 1 IDiag 1: E= -309.156655110661 Delta-E= -0.002132089900 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.156655110661 IErMin= 8 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.598D-02-0.406D-02-0.366D-03-0.284D-03 0.448D-02-0.206D-01 Coeff-Com: -0.491D-01 0.106D+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 0.100D+01 Coeff: 0.596D-02-0.404D-02-0.365D-03-0.283D-03 0.446D-02-0.205D-01 Coeff: -0.489D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=5.95D-04 DE=-2.13D-03 OVMax= 7.25D-04 Cycle 9 Pass 1 IDiag 1: E= -309.156653521271 Delta-E= 0.000001589390 Rises=F Damp=F DIIS: error= 6.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -309.156655110661 IErMin= 8 ErrMin= 3.84D-04 ErrMax= 6.21D-04 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 5.83D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.248D-02-0.223D-02 0.569D-03-0.109D-04-0.104D-03-0.751D-02 Coeff-Com: -0.635D-01-0.175D+00 0.125D+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 0.635D+00 0.365D+00 Coeff: 0.247D-02-0.222D-02 0.567D-03-0.108D-04-0.103D-03-0.749D-02 Coeff: -0.632D-01-0.172D+00 0.124D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.60D-04 DE= 1.59D-06 OVMax= 4.44D-04 Cycle 10 Pass 1 IDiag 1: E= -309.156658691428 Delta-E= -0.000005170157 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.156658691428 IErMin=10 ErrMin= 3.27D-04 ErrMax= 3.27D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.83D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: 0.481D-03-0.655D-03 0.189D-03-0.113D-04-0.840D-03 0.731D-02 Coeff-Com: 0.172D-01-0.108D+00-0.413D+00 0.150D+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 0.293D-01 0.000D+00 0.971D+00 Coeff: 0.479D-03-0.653D-03 0.188D-03-0.113D-04-0.838D-03 0.728D-02 Coeff: 0.171D-01-0.107D+00-0.412D+00 0.150D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-5.17D-06 OVMax= 2.86D-04 Cycle 11 Pass 1 IDiag 1: E= -309.156660485167 Delta-E= -0.000001793739 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.156660485167 IErMin=11 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 2.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.928D-04-0.423D-04-0.429D-04-0.391D-05 0.174D-03-0.174D-03 Coeff-Com: 0.547D-03 0.175D-01-0.138D+00-0.230D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.927D-04-0.423D-04-0.428D-04-0.391D-05 0.174D-03-0.173D-03 Coeff: 0.547D-03 0.174D-01-0.138D+00-0.229D+00 0.135D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=8.12D-05 DE=-1.79D-06 OVMax= 1.19D-04 Cycle 12 Pass 1 IDiag 1: E= -309.156660677020 Delta-E= -0.000000191853 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.156660677020 IErMin=12 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-05-0.227D-05 0.153D-05 0.129D-06 0.112D-06-0.769D-04 Coeff-Com: -0.500D-03 0.598D-03 0.381D-01-0.348D-02-0.306D+00 0.127D+01 Coeff: 0.342D-05-0.227D-05 0.153D-05 0.129D-06 0.112D-06-0.769D-04 Coeff: -0.500D-03 0.598D-03 0.381D-01-0.348D-02-0.306D+00 0.127D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=8.48D-06 DE=-1.92D-07 OVMax= 1.42D-05 Cycle 13 Pass 1 IDiag 1: E= -309.156660678701 Delta-E= -0.000000001682 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.156660678701 IErMin=13 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-06 0.150D-06 0.391D-06 0.428D-07-0.185D-05 0.542D-06 Coeff-Com: 0.179D-04-0.120D-03-0.164D-02 0.200D-02 0.944D-02-0.845D-01 Coeff-Com: 0.107D+01 Coeff: -0.822D-06 0.150D-06 0.391D-06 0.428D-07-0.185D-05 0.542D-06 Coeff: 0.179D-04-0.120D-03-0.164D-02 0.200D-02 0.944D-02-0.845D-01 Coeff: 0.107D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.89D-07 DE=-1.68D-09 OVMax= 5.66D-07 Cycle 14 Pass 1 IDiag 1: E= -309.156660678702 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.156660678702 IErMin=14 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 4.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-06 0.109D-06-0.437D-07-0.418D-08 0.280D-06-0.426D-07 Coeff-Com: 0.142D-05 0.123D-04-0.502D-03-0.155D-03 0.506D-02-0.149D-01 Coeff-Com: -0.674D-01 0.108D+01 Coeff: -0.118D-06 0.109D-06-0.437D-07-0.418D-08 0.280D-06-0.426D-07 Coeff: 0.142D-05 0.123D-04-0.502D-03-0.155D-03 0.506D-02-0.149D-01 Coeff: -0.674D-01 0.108D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=5.12D-08 DE=-2.27D-13 OVMax= 8.48D-08 SCF Done: E(RB+HF-LYP) = -309.156660679 A.U. after 14 cycles Convg = 0.4695D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405093966017D+02 PE=-8.965575923393D+02 EE= 2.675155212257D+02 Leave Link 502 at Mon Jun 2 07:58:12 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 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0.00000 18 8D 0 0.00000 0.00000 0.14629 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14735 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14716 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 0.00024 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00365 0.00000 0.00000 0.00000 25 3S 0.00000 -0.00390 -0.00214 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00076 0.00000 27 4PY 0.00002 0.00000 0.00000 0.00000 0.00111 28 4PZ 0.00000 0.00001 0.00298 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00156 0.00000 30 5PY -0.00011 0.00000 0.00000 0.00000 0.00154 31 5PZ 0.00000 0.00039 -0.00044 0.00000 0.00000 32 3 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2S 0.00000 0.00106 0.00000 0.00000 0.00000 34 3S 0.00000 0.00375 0.00003 -0.00002 0.00000 35 4PX 0.00000 -0.00009 0.00000 0.00000 0.00000 36 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00009 0.00010 -0.00001 0.00000 39 5PY 0.00016 0.00000 0.00000 0.00000 -0.00011 40 5PZ 0.00000 -0.00012 -0.00005 -0.00018 0.00000 16 17 18 19 20 16 7D+2 1.54271 17 7D-2 0.00000 1.54274 18 8D 0 0.00000 0.00000 0.16380 19 8D+1 0.00000 0.00000 0.00000 0.16295 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16368 21 8D+2 0.14825 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14826 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00033 0.00000 0.00000 24 2S 0.00000 0.00000 0.00462 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00542 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00479 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00624 28 4PZ 0.00000 0.00000 0.00480 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00585 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00569 31 5PZ 0.00000 0.00000 -0.00047 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00008 -0.00002 0.00000 34 3S 0.00000 0.00000 0.00060 -0.00042 0.00000 35 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00010 37 4PZ 0.00000 0.00000 -0.00022 -0.00021 0.00000 38 5PX 0.00000 0.00000 0.00105 -0.00027 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 40 5PZ 0.00000 0.00000 -0.00079 -0.00108 0.00000 21 22 23 24 25 21 8D+2 0.16065 22 8D-2 0.00000 0.16066 23 2 C 1S 0.00000 0.00000 2.09181 24 2S 0.00000 0.00000 -0.05057 0.52784 25 3S 0.00000 0.00000 -0.03417 0.31649 0.40460 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00022 0.00176 33 2S 0.00000 0.00000 -0.00027 0.00135 -0.02239 34 3S 0.00001 0.00000 0.00190 -0.04606 -0.05187 35 4PX 0.00000 0.00000 -0.00247 0.03997 0.00113 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00266 0.04190 -0.00199 38 5PX 0.00001 0.00000 -0.00184 0.01754 0.00420 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00006 0.00189 -0.00922 26 27 28 29 30 26 4PX 0.46103 27 4PY 0.00000 0.35536 28 4PZ 0.00000 0.00000 0.58106 29 5PX 0.01599 0.00000 0.00000 0.01223 30 5PY 0.00000 0.03053 0.00000 0.00000 0.01065 31 5PZ 0.00000 0.00000 0.01341 0.00000 0.00000 32 3 O 1S -0.00174 0.00000 -0.00276 0.00026 0.00000 33 2S 0.02258 0.00000 0.03516 -0.00153 0.00000 34 3S -0.00704 0.00000 -0.00509 0.00260 0.00000 35 4PX -0.00323 0.00000 0.11992 0.00767 0.00000 36 4PY 0.00000 0.08180 0.00000 0.00000 0.01329 37 4PZ 0.12613 0.00000 0.01934 0.00072 0.00000 38 5PX 0.01405 0.00000 0.03038 0.00831 0.00000 39 5PY 0.00000 0.06932 0.00000 0.00000 0.01512 40 5PZ 0.03758 0.00000 0.00026 0.00211 0.00000 31 32 33 34 35 31 5PZ 0.01438 32 3 O 1S 0.00019 2.12023 33 2S 0.00000 -0.07299 0.63054 34 3S 0.00929 -0.04532 0.42185 0.53306 35 4PX 0.00060 0.00000 0.00000 0.00000 0.80641 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00480 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00192 0.00000 0.00000 0.00000 0.11307 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00438 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82343 37 4PZ 0.00000 0.86552 38 5PX 0.00000 0.00000 0.07425 39 5PY 0.14984 0.00000 0.00000 0.10734 40 5PZ 0.00000 0.10664 0.00000 0.00000 0.06253 Gross orbital populations: 1 1 1 Cu 1S 2.00466 2 2S 0.23673 3 3S 0.00467 4 4PX 1.99543 5 4PY 1.99544 6 4PZ 1.99583 7 5PX 0.01247 8 5PY 0.00878 9 5PZ 0.08044 10 6PX -0.00027 11 6PY -0.00021 12 6PZ -0.00195 13 7D 0 1.62970 14 7D+1 1.65248 15 7D-1 1.64144 16 7D+2 1.69097 17 7D-2 1.69101 18 8D 0 0.31425 19 8D+1 0.31893 20 8D-1 0.32151 21 8D+2 0.30895 22 8D-2 0.30895 23 2 C 1S 1.99842 24 2S 0.89294 25 3S 0.70069 26 4PX 0.67452 27 4PY 0.54601 28 4PZ 0.83869 29 5PX 0.05591 30 5PY 0.07732 31 5PZ 0.06089 32 3 O 1S 1.99924 33 2S 1.01583 34 3S 0.82238 35 4PX 1.08183 36 4PY 1.06862 37 4PZ 1.15553 38 5PX 0.26179 39 5PY 0.34113 40 5PZ 0.19804 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.990150 0.224137 -0.004054 2 C 0.224137 5.042291 0.578952 3 O -0.004054 0.578952 7.369489 Mulliken atomic charges: 1 1 Cu 0.789767 2 C 0.154620 3 O 0.055613 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.789767 2 C 0.154620 3 O 0.055613 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 372.9350 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1693 Y= 0.0000 Z= 1.3955 Tot= 1.4057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7404 YY= -19.2062 ZZ= -13.9144 XY= 0.0000 XZ= -0.5543 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1201 YY= -1.5859 ZZ= 3.7060 XY= 0.0000 XZ= -0.5543 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8219 YYY= 0.0000 ZZZ= -62.5768 XYY= -3.5037 XXY= 0.0000 XXZ= -25.2243 XZZ= -6.5905 YZZ= 0.0000 YYZ= -23.7507 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.8623 YYYY= -14.7817 ZZZZ= -353.1611 XXXY= 0.0000 XXXZ= -31.9714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -42.8783 ZZZY= 0.0000 XXYY= -7.7354 XXZZ= -69.2735 YYZZ= -62.2348 XXYZ= 0.0000 YYXZ= -10.3399 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-8.965575892278D+02 KE= 2.405093966017D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.51138 29.12639 2 O -10.59548 15.97080 3 O -4.59119 2.68662 4 O -3.10404 5.08726 5 O -3.09804 5.09302 6 O -3.09712 5.09289 7 O -1.40912 2.85336 8 O -0.81013 2.52747 9 O -0.71684 2.28936 10 O -0.70103 2.08644 11 O -0.68035 2.41755 12 O -0.57490 9.07298 13 O -0.57441 9.10005 14 O -0.57019 9.35395 15 O -0.57015 9.35057 16 O -0.55560 8.14598 17 V -0.35085 1.24118 18 V -0.31060 2.03157 19 V -0.28760 1.56971 20 V -0.19103 0.47109 21 V -0.17484 0.62641 22 V -0.12287 0.57993 23 V -0.06044 0.24753 24 V -0.05831 0.23363 25 V -0.04573 0.29737 26 V -0.02451 1.36893 27 V 0.09250 1.44929 28 V 0.11601 1.27250 29 V 0.27131 2.50448 30 V 0.42318 2.62486 31 V 0.43308 2.88087 32 V 0.46936 3.04230 33 V 0.49095 2.84670 34 V 0.53298 4.27786 35 V 0.53576 4.15013 36 V 0.63821 3.87707 37 V 0.64280 4.19338 38 V 0.77374 4.41871 39 V 1.42917 3.92179 40 V 2.34178 1.61550 Total kinetic energy from orbitals= 2.405093966017D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 07:58:13 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOTp1 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) 1.99861 -4.58010 2 Cu 1 S Val( 4S) 0.15558 -0.27136 3 Cu 1 S Ryd( 5S) 0.00106 0.66100 4 Cu 1 px Cor( 3p) 1.99985 -3.09709 5 Cu 1 px Val( 4p) 0.00136 -0.17671 6 Cu 1 px Ryd( 5p) 0.00007 -0.04964 7 Cu 1 py Cor( 3p) 1.99984 -3.09776 8 Cu 1 py Val( 4p) 0.00006 -0.18080 9 Cu 1 py Ryd( 5p) 0.00006 -0.05214 10 Cu 1 pz Cor( 3p) 1.99899 -3.09942 11 Cu 1 pz Val( 4p) 0.01751 -0.08610 12 Cu 1 pz Ryd( 5p) 0.00033 0.20833 13 Cu 1 dxy Val( 3d) 1.99993 -0.57040 14 Cu 1 dxy Ryd( 4d) 0.00004 0.53178 15 Cu 1 dxz Val( 3d) 1.97602 -0.57255 16 Cu 1 dxz Ryd( 4d) 0.00006 0.65714 17 Cu 1 dyz Val( 3d) 1.96787 -0.57213 18 Cu 1 dyz Ryd( 4d) 0.00002 0.60911 19 Cu 1 dx2y2 Val( 3d) 1.99991 -0.57040 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 0.53277 21 Cu 1 dz2 Val( 3d) 1.95743 -0.57432 22 Cu 1 dz2 Ryd( 4d) 0.00050 0.96973 23 C 2 S Cor( 1S) 1.99965 -10.50214 24 C 2 S Val( 2S) 1.52995 -0.71177 25 C 2 S Ryd( 3S) 0.02218 0.69554 26 C 2 px Val( 2p) 0.65311 -0.34145 27 C 2 px Ryd( 3p) 0.00352 0.11328 28 C 2 py Val( 2p) 0.55923 -0.39612 29 C 2 py Ryd( 3p) 0.00081 0.10724 30 C 2 pz Val( 2p) 0.84535 -0.34520 31 C 2 pz Ryd( 3p) 0.01018 0.71639 32 O 3 S Cor( 1S) 1.99988 -19.27392 33 O 3 S Val( 2S) 1.76451 -1.25906 34 O 3 S Ryd( 3S) 0.00348 1.40424 35 O 3 px Val( 2p) 1.49573 -0.60982 36 O 3 px Ryd( 3p) 0.00120 0.44491 37 O 3 py Val( 2p) 1.47199 -0.58469 38 O 3 py Ryd( 3p) 0.00015 0.47455 39 O 3 pz Val( 2p) 1.56356 -0.62273 40 O 3 pz Ryd( 3p) 0.00037 0.47588 [ 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 0.92487 17.99729 10.07566 0.00218 28.07513 C 2 0.37602 1.99965 3.58764 0.03670 5.62398 O 3 -0.30088 1.99988 6.29580 0.00520 8.30088 ======================================================================= * Total * 1.00000 21.99682 19.95910 0.04408 42.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99682 ( 99.9735% of 12) Valence 19.95910 ( 99.7955% of 20) Natural Minimal Basis 41.95592 ( 99.8951% of 42) Natural Rydberg Basis 0.04408 ( 0.1049% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.16)3d( 9.90)4p( 0.02) C 2 [core]2S( 1.53)2p( 2.06)3S( 0.02)3p( 0.01) O 3 [core]2S( 1.76)2p( 4.53) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3594 0.0524 2. C 0.3594 0.0000 2.3951 3. O 0.0524 2.3951 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4118 2. C 2.7545 3. O 2.4475 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3837 -0.0087 2. C 0.3837 0.0000 1.3354 3. O -0.0087 1.3354 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3750 2. C 1.7192 3. O 1.3267 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2582 0.1266 2. C 0.2582 0.0000 0.2776 3. O 0.1266 0.2776 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.3848 2. C 0.5358 3. O 0.4042 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 41.88280 0.11720 6 4 0 6 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99680 ( 99.973% of 12) Valence Lewis 19.88600 ( 99.430% of 20) ================== ============================ Total Lewis 41.88280 ( 99.721% of 42) ----------------------------------------------------- Valence non-Lewis 0.10578 ( 0.252% of 42) Rydberg non-Lewis 0.01142 ( 0.027% of 42) ================== ============================ Total non-Lewis 0.11720 ( 0.279% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96913) BD ( 1)Cu 1 - C 2 ( 7.10%) 0.2665*Cu 1 s( 88.38%)p 0.11( 10.02%)d 0.02( 1.60%) 0.0000 0.9394 -0.0359 0.0000 0.0096 -0.0003 0.0000 0.0000 0.0000 0.0000 0.3158 -0.0188 0.0000 0.0000 -0.0261 -0.0002 0.0000 0.0000 0.0007 -0.0018 0.1211 0.0254 ( 92.90%) 0.9638* C 2 s( 59.93%)p 0.67( 40.07%) 0.0000 0.7721 -0.0562 -0.2511 0.0008 0.0000 0.0000 -0.5795 -0.0426 2. (1.99999) BD ( 1) C 2 - O 3 ( 26.82%) 0.5179* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0190 0.0000 0.0000 ( 73.18%) 0.8555* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 3. (1.99946) BD ( 2) C 2 - O 3 ( 27.67%) 0.5261* C 2 s( 0.07%)p99.99( 99.93%) -0.0001 0.0265 -0.0054 -0.9037 0.0172 0.0000 0.0000 0.4268 0.0091 ( 72.33%) 0.8504* O 3 s( 1.54%)p64.09( 98.46%) 0.0000 -0.1237 -0.0085 -0.6710 -0.0046 0.0000 0.0000 0.7310 -0.0031 4. (1.99739) BD ( 3) C 2 - O 3 ( 31.26%) 0.5591* C 2 s( 41.85%)p 1.39( 58.15%) -0.0001 -0.6273 -0.1582 -0.3367 0.0479 0.0000 0.0000 -0.6793 0.0661 ( 68.74%) 0.8291* O 3 s( 35.82%)p 1.79( 64.18%) 0.0000 -0.5972 -0.0391 0.6381 -0.0084 0.0000 0.0000 0.4842 -0.0089 5. (1.99860) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 6. (1.99985) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 7. (1.99984) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99898) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 9. (1.99965) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 10. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 11. (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 0.0029 -0.0008 0.0000 0.0000 0.0000 0.9998 -0.0044 0.0000 0.0000 0.0208 0.0006 0.0000 0.0000 0.0000 0.0000 12. (1.99999) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0005 -0.0001 0.0000 -0.0028 0.0008 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0332 -0.0006 0.0000 0.0000 -0.9994 0.0044 -0.0056 -0.0001 13. (1.99825) LP ( 3)Cu 1 s( 1.20%)p 0.07( 0.09%)d81.95( 98.71%) 0.0002 0.1090 0.0128 -0.0001 0.0007 -0.0027 0.0000 0.0000 0.0000 0.0001 0.0291 0.0054 0.0000 0.0000 0.6091 -0.0004 0.0000 0.0000 -0.0158 0.0002 -0.7848 -0.0029 14. (1.96796) LP ( 4)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 -0.0006 0.0045 -0.0051 0.0000 0.0000 0.0000 -0.0209 0.0003 0.0000 0.0000 0.9998 0.0028 0.0000 0.0000 0.0000 0.0000 15. (1.96494) LP ( 5)Cu 1 s( 0.27%)p 0.11( 0.03%)d99.99( 99.70%) 0.0012 0.0515 0.0091 0.0005 -0.0026 0.0037 0.0000 0.0000 0.0000 0.0009 0.0158 0.0042 0.0000 0.0000 -0.7920 -0.0024 0.0000 0.0000 0.0297 -0.0002 -0.6074 -0.0031 16. (0.00217) LP*( 6)Cu 1 s( 17.58%)p 4.16( 73.03%)d 0.53( 9.39%) 0.0000 -0.0914 0.4092 0.0000 0.7386 0.0042 0.0000 0.0000 0.0000 0.0000 0.3330 0.2719 0.0000 0.0000 -0.0013 -0.0268 0.0000 0.0000 -0.0020 -0.0026 0.0090 -0.3051 17. (0.00070) LP*( 7)Cu 1 s( 16.14%)p 2.92( 47.14%)d 2.28( 36.73%) 0.0000 -0.1788 0.3597 0.0000 -0.3254 0.1452 0.0000 0.0000 0.0000 0.0000 0.5493 0.2066 0.0000 0.0000 0.0031 -0.2384 0.0000 0.0000 0.0008 -0.0451 0.0024 0.5553 18. (0.00010) LP*( 8)Cu 1 s( 23.07%)p 3.22( 74.17%)d 0.12( 2.76%) 0.0000 0.2263 0.4236 0.0000 -0.1411 0.3342 0.0000 0.0000 0.0000 0.0000 -0.5951 0.5060 0.0000 0.0000 -0.0008 -0.1383 0.0000 0.0000 0.0011 0.0871 0.0180 -0.0235 19. (1.98889) LP ( 1) O 3 s( 62.82%)p 0.59( 37.18%) -0.0002 0.7923 -0.0221 0.3765 0.0078 0.0000 0.0000 0.4795 0.0077 20. (0.00004) RY*( 1)Cu 1 s( 1.30%)p34.25( 44.45%)d41.81( 54.25%) 21. (0.00001) RY*( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 3)Cu 1 s( 21.88%)p 3.44( 75.34%)d 0.13( 2.78%) 23. (0.00000) RY*( 4)Cu 1 s( 28.92%)p 2.30( 66.54%)d 0.16( 4.53%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 6)Cu 1 s( 0.19%)p35.23( 6.73%)d99.99( 93.08%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 8)Cu 1 s( 1.07%)p 2.30( 2.46%)d90.39( 96.48%) 28. (0.00001) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00825) RY*( 1) C 2 s( 46.22%)p 1.16( 53.78%) 0.0000 -0.0951 0.6732 -0.0764 -0.4365 0.0000 0.0000 -0.1176 -0.5723 30. (0.00077) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9998 0.0000 0.0000 31. (0.00061) RY*( 3) C 2 s( 8.74%)p10.45( 91.26%) 0.0000 -0.0153 0.2952 0.0004 0.8965 0.0000 0.0000 -0.0237 -0.3293 32. (0.00038) RY*( 4) C 2 s( 43.19%)p 1.32( 56.81%) 0.0000 0.0196 0.6569 -0.0319 0.0563 0.0000 0.0000 -0.0786 0.7468 33. (0.00103) RY*( 1) O 3 s( 13.53%)p 6.39( 86.47%) 0.0000 -0.0117 0.3676 0.0095 0.9188 0.0000 0.0000 0.0162 -0.1417 34. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 1.0000 0.0000 0.0000 35. (0.00013) RY*( 3) O 3 s( 5.84%)p16.12( 94.16%) 0.0000 -0.0137 0.2413 0.0073 0.0524 0.0000 0.0000 0.0116 0.9688 36. (0.00002) RY*( 4) O 3 s( 80.45%)p 0.24( 19.55%) 37. (0.00407) BD*( 1)Cu 1 - C 2 ( 92.90%) 0.9638*Cu 1 s( 88.38%)p 0.11( 10.02%)d 0.02( 1.60%) 0.0000 0.9394 -0.0359 0.0000 0.0096 -0.0003 0.0000 0.0000 0.0000 0.0000 0.3158 -0.0188 0.0000 0.0000 -0.0261 -0.0002 0.0000 0.0000 0.0007 -0.0018 0.1211 0.0254 ( 7.10%) -0.2665* C 2 s( 59.93%)p 0.67( 40.07%) 0.0000 0.7721 -0.0562 -0.2511 0.0008 0.0000 0.0000 -0.5795 -0.0426 38. (0.03127) BD*( 1) C 2 - O 3 ( 73.18%) 0.8555* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0190 0.0000 0.0000 ( 26.82%) -0.5179* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 39. (0.03901) BD*( 2) C 2 - O 3 ( 72.33%) 0.8504* C 2 s( 0.07%)p99.99( 99.93%) -0.0001 0.0265 -0.0054 -0.9037 0.0172 0.0000 0.0000 0.4268 0.0091 ( 27.67%) -0.5261* O 3 s( 1.54%)p64.09( 98.46%) 0.0000 -0.1237 -0.0085 -0.6710 -0.0046 0.0000 0.0000 0.7310 -0.0031 40. (0.02845) BD*( 3) C 2 - O 3 ( 68.74%) 0.8291* C 2 s( 41.85%)p 1.39( 58.15%) -0.0001 -0.6273 -0.1582 -0.3367 0.0479 0.0000 0.0000 -0.6793 0.0661 ( 31.26%) -0.5591* O 3 s( 35.82%)p 1.79( 64.18%) 0.0000 -0.5972 -0.0391 0.6381 -0.0084 0.0000 0.0000 0.4842 -0.0089 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 -- -- -- 158.1 180.0 21.9 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 63.8 180.0 103.6 137.1 0.0 82.7 4. BD ( 3) C 2 - O 3 39.8 0.0 25.2 0.0 14.6 127.0 180.0 13.1 19. LP ( 1) O 3 -- -- 38.3 0.0 -- -- -- -- 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 / 33. RY*( 1) O 3 1.68 1.34 0.043 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 15.01 1.03 0.111 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.78 1.72 0.033 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.91 1.58 0.034 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 1.26 4.31 0.066 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.90 4.86 0.059 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.85 2.98 0.045 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.65 11.01 0.075 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.86 10.24 0.084 10. CR ( 1) O 3 / 29. RY*( 1) C 2 3.71 19.44 0.240 14. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 5.25 0.29 0.035 15. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 5.41 0.31 0.036 19. LP ( 1) O 3 / 29. RY*( 1) C 2 7.55 1.18 0.085 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.90 0.89 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.96913 -0.75470 40(g),33(v) 2. BD ( 1) C 2 - O 3 1.99999 -0.69918 3. BD ( 2) C 2 - O 3 1.99946 -0.72339 4. BD ( 3) C 2 - O 3 1.99739 -1.41177 29(g),16(v) 5. CR ( 1)Cu 1 1.99860 -4.58008 39(v),40(v) 6. CR ( 2)Cu 1 1.99985 -3.09708 7. CR ( 3)Cu 1 1.99984 -3.09775 8. CR ( 4)Cu 1 1.99898 -3.09941 37(g) 9. CR ( 1) C 2 1.99965 -10.50213 39(g),35(v) 10. CR ( 1) O 3 1.99988 -19.27459 29(v) 11. LP ( 1)Cu 1 1.99999 -0.57048 12. LP ( 2)Cu 1 1.99999 -0.57052 13. LP ( 3)Cu 1 1.99825 -0.57551 14. LP ( 4)Cu 1 1.96796 -0.57204 38(v) 15. LP ( 5)Cu 1 1.96494 -0.57328 39(v) 16. LP*( 6)Cu 1 0.00217 0.30608 17. LP*( 7)Cu 1 0.00070 0.24081 18. LP*( 8)Cu 1 0.00010 0.29682 19. LP ( 1) O 3 1.98889 -1.01816 29(v),37(v) 20. RY*( 1)Cu 1 0.00004 0.46121 21. RY*( 2)Cu 1 0.00001 -0.05214 22. RY*( 3)Cu 1 0.00000 0.15657 23. RY*( 4)Cu 1 0.00000 -0.01786 24. RY*( 5)Cu 1 0.00000 0.53180 25. RY*( 6)Cu 1 0.00000 0.63674 26. RY*( 7)Cu 1 0.00000 0.60911 27. RY*( 8)Cu 1 0.00000 0.53674 28. RY*( 9)Cu 1 0.00001 -0.18083 29. RY*( 1) C 2 0.00825 0.16650 30. RY*( 2) C 2 0.00077 0.10466 31. RY*( 3) C 2 0.00061 0.12020 32. RY*( 4) C 2 0.00038 1.20386 33. RY*( 1) O 3 0.00103 0.58977 34. RY*( 2) O 3 0.00015 0.47458 35. RY*( 3) O 3 0.00013 0.51251 36. RY*( 4) O 3 0.00002 1.21871 37. BD*( 1)Cu 1 - C 2 0.00407 -0.12382 38. BD*( 1) C 2 - O 3 0.03127 -0.27907 39. BD*( 2) C 2 - O 3 0.03901 -0.26589 40. BD*( 3) C 2 - O 3 0.02845 0.27710 ------------------------------- Total Lewis 41.88280 ( 99.7210%) Valence non-Lewis 0.10578 ( 0.2519%) Rydberg non-Lewis 0.01142 ( 0.0272%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 10 9 5 8 7 6 4 19 1 3 Sorting of NBOs: 2 13 15 14 12 11 38 39 28 37 Sorting of NBOs: 21 23 30 31 22 29 17 40 18 16 Sorting of NBOs: 20 34 35 24 27 33 26 25 32 36 Reordering of NBOs for storage: 10 9 5 8 7 6 4 19 1 3 Reordering of NBOs for storage: 2 13 15 14 12 11 38 39 37 17 Reordering of NBOs for storage: 40 18 16 28 21 23 30 31 22 29 Reordering of NBOs for storage: 20 34 35 24 27 33 26 25 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 07:58:21 2008, MaxMem= 1468006400 cpu: 8.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:58:22 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 07:58:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 07:58:24 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 6.66183556D-02 3.46703568D-13 5.49032445D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.008513299 0.000000000 0.001407558 2 6 0.057375370 0.000000000 0.035188686 3 8 -0.048862070 0.000000000 -0.036596244 ------------------------------------------------------------------- Cartesian Forces: Max 0.057375370 RMS 0.030425540 Leave Link 716 at Mon Jun 2 07:58:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059393744 RMS 0.038833134 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15639 R2 0.00000 1.13795 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15639 0.25000 1.13795 RFO step: Lambda=-6.96321950D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08450931 RMS(Int)= 0.00479362 Iteration 2 RMS(Cart)= 0.00484078 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000346 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 3.70235 -0.00141 0.00000 -0.00862 -0.00862 3.69373 R2 2.23573 -0.05939 0.00000 -0.05188 -0.05188 2.18386 A1 2.44685 0.03153 0.00000 0.12272 0.12272 2.56957 Item Value Threshold Converged? Maximum Force 0.059394 0.000002 NO RMS Force 0.038833 0.000001 NO Maximum Displacement 0.109346 0.000006 NO RMS Displacement 0.083058 0.000004 NO Predicted change in Energy=-3.543673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:25 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.024114 0.000000 -0.007715 2 6 0 0.057864 0.000000 1.945204 3 8 0 0.723657 0.000000 2.889789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.954638 0.000000 3 O 2.992439 1.155648 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 336.2978832 3.8234700 3.7804885 Leave Link 202 at Mon Jun 2 07:58:25 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.7219376081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:26 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:58:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.458112522451 Leave Link 401 at Mon Jun 2 07:58:27 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= -309.078159994629 DIIS: error= 4.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.078159994629 IErMin= 1 ErrMin= 4.00D-02 ErrMax= 4.00D-02 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 IDIUse=3 WtCom= 6.00D-01 WtEn= 4.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.42D-02 MaxDP=1.12D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.805337192042 Delta-E= 0.272822802587 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.33D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.078159994629 IErMin= 1 ErrMin= 4.00D-02 ErrMax= 1.33D-01 EMaxC= 1.00D+00 BMatC= 4.47D-01 BMatP= 1.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D+00 0.189D+00 Coeff: 0.811D+00 0.189D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.77D-02 MaxDP=1.68D-01 DE= 2.73D-01 OVMax= 2.41D-01 Cycle 3 Pass 1 IDiag 1: E= -308.817022462598 Delta-E= -0.011685270556 Rises=F Damp=F DIIS: error= 1.43D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.078159994629 IErMin= 1 ErrMin= 4.00D-02 ErrMax= 1.43D-01 EMaxC= 1.00D+00 BMatC= 5.62D-01 BMatP= 1.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D+00 0.414D+00 0.387D+00 Coeff: 0.199D+00 0.414D+00 0.387D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.17D-02 MaxDP=1.25D-01 DE=-1.17D-02 OVMax= 1.64D-01 Cycle 4 Pass 1 IDiag 1: E= -309.133726794087 Delta-E= -0.316704331488 Rises=F Damp=F DIIS: error= 3.00D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.133726794087 IErMin= 4 ErrMin= 3.00D-02 ErrMax= 3.00D-02 EMaxC= 1.00D+00 BMatC= 3.53D-02 BMatP= 1.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-01 0.275D+00 0.232D+00 0.437D+00 Coeff: 0.558D-01 0.275D+00 0.232D+00 0.437D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.24D-03 MaxDP=7.50D-02 DE=-3.17D-01 OVMax= 8.30D-02 Cycle 5 Pass 1 IDiag 1: E= -309.151741625486 Delta-E= -0.018014831400 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.151741625486 IErMin= 5 ErrMin= 1.65D-02 ErrMax= 1.65D-02 EMaxC= 1.00D+00 BMatC= 1.33D-02 BMatP= 3.53D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.692D-01 0.275D-01 0.365D+00 0.539D+00 Coeff: -0.331D-03 0.692D-01 0.275D-01 0.365D+00 0.539D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.96D-03 MaxDP=2.63D-02 DE=-1.80D-02 OVMax= 3.30D-02 Cycle 6 Pass 1 IDiag 1: E= -309.161762964716 Delta-E= -0.010021339229 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.161762964716 IErMin= 6 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D+00 BMatC= 3.47D-04 BMatP= 1.33D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04 0.197D-01-0.734D-02 0.128D+00 0.226D+00 0.634D+00 Coeff: -0.135D-04 0.197D-01-0.734D-02 0.128D+00 0.226D+00 0.634D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=5.04D-03 DE=-1.00D-02 OVMax= 5.19D-03 Cycle 7 Pass 1 IDiag 1: E= -309.162142269798 Delta-E= -0.000379305082 Rises=F Damp=F DIIS: error= 4.51D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.162142269798 IErMin= 7 ErrMin= 4.51D-04 ErrMax= 4.51D-04 EMaxC= 1.00D+00 BMatC= 6.04D-06 BMatP= 3.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-04 0.171D-02-0.213D-02 0.707D-02 0.333D-02 0.190D-01 Coeff-Com: 0.971D+00 Coeff: 0.555D-04 0.171D-02-0.213D-02 0.707D-02 0.333D-02 0.190D-01 Coeff: 0.971D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=5.10D-04 DE=-3.79D-04 OVMax= 1.00D-03 Cycle 8 Pass 1 IDiag 1: E= -309.162147479505 Delta-E= -0.000005209707 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.162147479505 IErMin= 8 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04-0.185D-03-0.622D-04-0.121D-02-0.262D-04-0.221D-02 Coeff-Com: 0.791D-01 0.925D+00 Coeff: -0.115D-04-0.185D-03-0.622D-04-0.121D-02-0.262D-04-0.221D-02 Coeff: 0.791D-01 0.925D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=6.99D-05 DE=-5.21D-06 OVMax= 1.21D-04 Cycle 9 Pass 1 IDiag 1: E= -309.162147600913 Delta-E= -0.000000121408 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.162147600913 IErMin= 9 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D+00 BMatC= 4.38D-09 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-05-0.635D-04 0.321D-04 0.199D-05 0.623D-04-0.207D-04 Coeff-Com: -0.110D-01-0.120D+00 0.113D+01 Coeff: 0.158D-05-0.635D-04 0.321D-04 0.199D-05 0.623D-04-0.207D-04 Coeff: -0.110D-01-0.120D+00 0.113D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.21D-05 DE=-1.21D-07 OVMax= 3.70D-05 Cycle 10 Pass 1 IDiag 1: E= -309.162147605243 Delta-E= -0.000000004330 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.162147605243 IErMin=10 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D+00 BMatC= 5.96D-11 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-07 0.113D-05 0.409D-05 0.955D-04-0.414D-05 0.813D-04 Coeff-Com: -0.364D-02-0.690D-01 0.994D-01 0.973D+00 Coeff: -0.116D-07 0.113D-05 0.409D-05 0.955D-04-0.414D-05 0.813D-04 Coeff: -0.364D-02-0.690D-01 0.994D-01 0.973D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=4.63D-06 DE=-4.33D-09 OVMax= 8.47D-06 Cycle 11 Pass 1 IDiag 1: E= -309.162147605345 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.162147605345 IErMin=11 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D+00 BMatC= 2.22D-12 BMatP= 5.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-07 0.549D-06 0.756D-07-0.108D-04 0.139D-05-0.342D-04 Coeff-Com: -0.111D-03 0.795D-02-0.133D-01-0.849D-01 0.109D+01 Coeff: -0.233D-07 0.549D-06 0.756D-07-0.108D-04 0.139D-05-0.342D-04 Coeff: -0.111D-03 0.795D-02-0.133D-01-0.849D-01 0.109D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.47D-07 DE=-1.01D-10 OVMax= 4.16D-07 Cycle 12 Pass 1 IDiag 1: E= -309.162147605346 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.162147605346 IErMin=12 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D+00 BMatC= 4.20D-14 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-08-0.251D-07-0.924D-08-0.324D-06-0.773D-06 0.127D-05 Coeff-Com: 0.881D-05 0.386D-03-0.140D-03-0.656D-02-0.863D-01 0.109D+01 Coeff: 0.339D-08-0.251D-07-0.924D-08-0.324D-06-0.773D-06 0.127D-05 Coeff: 0.881D-05 0.386D-03-0.140D-03-0.656D-02-0.863D-01 0.109D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=3.65D-08 DE=-1.76D-12 OVMax= 5.41D-08 SCF Done: E(RB+HF-LYP) = -309.162147605 A.U. after 12 cycles Convg = 0.3973D-08 -V/T = 2.2850 S**2 = 0.0000 KE= 2.405896515214D+02 PE=-8.973051852181D+02 EE= 2.678314484833D+02 Leave Link 502 at Mon Jun 2 07:58:28 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:58:29 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 07:58:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 07:58:31 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.33495261D-02 2.34921966D-12 5.64513588D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.007465479 0.000000000 0.002943085 2 6 0.022799182 0.000000000 -0.003374255 3 8 -0.015333703 0.000000000 0.000431169 ------------------------------------------------------------------- Cartesian Forces: Max 0.022799182 RMS 0.009608398 Leave Link 716 at Mon Jun 2 07:58:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027943668 RMS 0.016928692 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= 1.55D+00 RLast= 1.34D-01 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 A1 R1 0.15661 R2 -0.03181 1.47228 A1 0.00747 0.20529 0.11657 Eigenvalues --- 0.08414 0.15795 1.50337 RFO step: Lambda=-3.26685640D-03. Quartic linear search produced a step of 1.01616. Iteration 1 RMS(Cart)= 0.13183099 RMS(Int)= 0.03924401 Iteration 2 RMS(Cart)= 0.04160176 RMS(Int)= 0.00128270 Iteration 3 RMS(Cart)= 0.00126050 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69373 -0.00263 -0.00876 -0.02637 -0.03513 3.65860 R2 2.18386 -0.00849 -0.05271 0.01049 -0.04222 2.14164 A1 2.56957 0.02794 0.12470 0.14209 0.26680 2.83637 Item Value Threshold Converged? Maximum Force 0.027944 0.000002 NO RMS Force 0.016929 0.000001 NO Maximum Displacement 0.224637 0.000006 NO RMS Displacement 0.172209 0.000004 NO Predicted change in Energy=-4.777925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:31 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 -0.073471 0.000000 -0.013395 2 6 0 0.176736 0.000000 1.906415 3 8 0 0.654142 0.000000 2.934259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.936046 0.000000 3 O 3.036130 1.133305 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 1185.3832145 3.7307907 3.7190856 Leave Link 202 at Mon Jun 2 07:58:32 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.0648500388 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:32 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= 1090. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:33 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:58:33 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= -174.434445726437 Leave Link 401 at Mon Jun 2 07:58:33 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= -309.139362113665 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.139362113665 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.23D-02 MaxDP=1.18D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.810015030775 Delta-E= 0.329347082890 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.35D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.139362113665 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.35D-01 EMaxC= 1.00D+00 BMatC= 4.49D-01 BMatP= 1.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D+00 0.241D-01 Coeff: 0.976D+00 0.241D-01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.74D-03 MaxDP=7.47D-02 DE= 3.29D-01 OVMax= 8.37D-02 Cycle 3 Pass 1 IDiag 1: E= -309.165608484270 Delta-E= -0.355593453495 Rises=F Damp=F DIIS: error= 9.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.165608484270 IErMin= 3 ErrMin= 9.53D-03 ErrMax= 9.53D-03 EMaxC= 1.00D+00 BMatC= 2.53D-03 BMatP= 1.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.694D-01 0.978D+00 Coeff: -0.469D-01 0.694D-01 0.978D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.09D-02 DE=-3.56D-01 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: E= -309.167469122667 Delta-E= -0.001860638397 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.167469122667 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D+00 BMatC= 9.02D-05 BMatP= 2.53D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.239D-01 0.341D+00 0.665D+00 Coeff: -0.304D-01 0.239D-01 0.341D+00 0.665D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=5.28D-03 DE=-1.86D-03 OVMax= 4.51D-03 Cycle 5 Pass 1 IDiag 1: E= -309.167531950508 Delta-E= -0.000062827841 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.167531950508 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.36D-03 EMaxC= 1.00D+00 BMatC= 6.80D-05 BMatP= 9.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.116D-01 0.149D+00 0.457D+00 0.397D+00 Coeff: -0.150D-01 0.116D-01 0.149D+00 0.457D+00 0.397D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.67D-03 DE=-6.28D-05 OVMax= 3.06D-03 Cycle 6 Pass 1 IDiag 1: E= -309.167578011576 Delta-E= -0.000046061067 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.167578011576 IErMin= 6 ErrMin= 4.94D-04 ErrMax= 4.94D-04 EMaxC= 1.00D+00 BMatC= 1.21D-05 BMatP= 6.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-03 0.948D-03-0.172D-01 0.113D+00 0.299D+00 0.604D+00 Coeff: 0.776D-03 0.948D-03-0.172D-01 0.113D+00 0.299D+00 0.604D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=8.16D-04 DE=-4.61D-05 OVMax= 8.03D-04 Cycle 7 Pass 1 IDiag 1: E= -309.167587603181 Delta-E= -0.000009591606 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.167587603181 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D+00 BMatC= 1.66D-08 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.206D-03-0.507D-02-0.511D-02 0.130D-01 0.116D-01 Coeff-Com: 0.985D+00 Coeff: 0.353D-03-0.206D-03-0.507D-02-0.511D-02 0.130D-01 0.116D-01 Coeff: 0.985D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=6.06D-05 DE=-9.59D-06 OVMax= 9.82D-05 Cycle 8 Pass 1 IDiag 1: E= -309.167587628288 Delta-E= -0.000000025107 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.167587628288 IErMin= 8 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D+00 BMatC= 5.98D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04-0.223D-04 0.321D-03-0.132D-02-0.379D-02-0.210D-02 Coeff-Com: -0.312D-01 0.104D+01 Coeff: -0.186D-04-0.223D-04 0.321D-03-0.132D-02-0.379D-02-0.210D-02 Coeff: -0.312D-01 0.104D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.62D-07 MaxDP=1.38D-05 DE=-2.51D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: E= -309.167587629139 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.167587629139 IErMin= 9 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D+00 BMatC= 8.37D-12 BMatP= 5.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.268D-05 0.215D-03-0.690D-04-0.990D-03-0.537D-03 Coeff-Com: -0.407D-01 0.113D+00 0.929D+00 Coeff: -0.153D-04 0.268D-05 0.215D-03-0.690D-04-0.990D-03-0.537D-03 Coeff: -0.407D-01 0.113D+00 0.929D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.89D-06 DE=-8.51D-10 OVMax= 4.64D-06 Cycle 10 Pass 1 IDiag 1: E= -309.167587629164 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.167587629164 IErMin=10 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D+00 BMatC= 6.00D-13 BMatP= 8.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-05 0.290D-06-0.518D-04 0.683D-05 0.234D-03-0.146D-04 Coeff-Com: 0.965D-02-0.374D-01-0.156D+00 0.118D+01 Coeff: 0.376D-05 0.290D-06-0.518D-04 0.683D-05 0.234D-03-0.146D-04 Coeff: 0.965D-02-0.374D-01-0.156D+00 0.118D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=5.36D-07 DE=-2.54D-11 OVMax= 9.61D-07 Cycle 11 Pass 1 IDiag 1: E= -309.167587629165 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.167587629165 IErMin=11 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D+00 BMatC= 1.22D-14 BMatP= 6.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-06 0.123D-07-0.224D-05 0.267D-05 0.127D-04 0.250D-04 Coeff-Com: 0.480D-03-0.344D-02-0.121D-01 0.783D-02 0.101D+01 Coeff: 0.171D-06 0.123D-07-0.224D-05 0.267D-05 0.127D-04 0.250D-04 Coeff: 0.480D-03-0.344D-02-0.121D-01 0.783D-02 0.101D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=5.51D-08 DE=-6.82D-13 OVMax= 8.89D-08 SCF Done: E(RB+HF-LYP) = -309.167587629 A.U. after 11 cycles Convg = 0.4113D-08 -V/T = 2.2848 S**2 = 0.0000 KE= 2.406312745318D+02 PE=-8.979838605494D+02 EE= 2.681201483497D+02 Leave Link 502 at Mon Jun 2 07:58:35 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:58:36 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 07:58:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 07:58:38 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.33158108D-02-1.15364642D-12 5.66520737D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004023028 0.000000000 0.003425691 2 6 -0.005754431 0.000000000 -0.042469511 3 8 0.009777459 0.000000000 0.039043821 ------------------------------------------------------------------- Cartesian Forces: Max 0.042469511 RMS 0.019677149 Leave Link 716 at Mon Jun 2 07:58:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039529713 RMS 0.024726449 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= 1.14D+00 RLast= 2.72D-01 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 A1 R1 0.15658 R2 -0.05121 2.22710 A1 0.01346 0.16575 0.07192 Eigenvalues --- 0.05622 0.15840 2.24097 RFO step: Lambda=-2.11609322D-03. Quartic linear search produced a step of 0.45206. Iteration 1 RMS(Cart)= 0.12683842 RMS(Int)= 0.01227583 Iteration 2 RMS(Cart)= 0.01155888 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00001865 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 3.65860 -0.00288 -0.01588 -0.01777 -0.03365 3.62494 R2 2.14164 0.03953 -0.01909 0.02103 0.00194 2.14358 A1 2.83637 0.01623 0.12061 0.08263 0.20323 3.03960 Item Value Threshold Converged? Maximum Force 0.039530 0.000002 NO RMS Force 0.024726 0.000001 NO Maximum Displacement 0.168840 0.000006 NO RMS Displacement 0.128306 0.000004 NO Predicted change in Energy=-1.916617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:38 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 -0.108220 0.000000 -0.006554 2 6 0 0.266082 0.000000 1.874811 3 8 0 0.599545 0.000000 2.959021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.918238 0.000000 3 O 3.048863 1.134332 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 10551.8928461 3.7124001 3.7110945 Leave Link 202 at Mon Jun 2 07:58:38 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.2231778097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1090. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:39 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 07:58:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -174.480827355947 Leave Link 401 at Mon Jun 2 07:58:40 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= -309.153827652003 DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.153827652003 IErMin= 1 ErrMin= 1.41D-02 ErrMax= 1.41D-02 EMaxC= 1.00D-01 BMatC= 7.32D-03 BMatP= 7.32D-03 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.17D-02 MaxDP=1.17D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.812884929837 Delta-E= 0.340942722166 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.35D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.153827652003 IErMin= 1 ErrMin= 1.41D-02 ErrMax= 1.35D-01 EMaxC= 1.00D+00 BMatC= 4.49D-01 BMatP= 7.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D+00 0.129D-01 Coeff: 0.987D+00 0.129D-01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.24D-03 MaxDP=5.30D-02 DE= 3.41D-01 OVMax= 8.46D-02 Cycle 3 Pass 1 IDiag 1: E= -309.169134740330 Delta-E= -0.356249810492 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.169134740330 IErMin= 3 ErrMin= 5.25D-03 ErrMax= 5.25D-03 EMaxC= 1.00D+00 BMatC= 9.91D-04 BMatP= 7.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.426D-01 0.101D+01 Coeff: -0.511D-01 0.426D-01 0.101D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=7.86D-04 MaxDP=1.07D-02 DE=-3.56D-01 OVMax= 1.25D-02 Cycle 4 Pass 1 IDiag 1: E= -309.169420655905 Delta-E= -0.000285915575 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.169420655905 IErMin= 4 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D+00 BMatC= 6.90D-04 BMatP= 9.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.300D-01 0.705D+00 0.320D+00 Coeff: -0.549D-01 0.300D-01 0.705D+00 0.320D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=7.36D-03 DE=-2.86D-04 OVMax= 8.50D-03 Cycle 5 Pass 1 IDiag 1: E= -309.169938920280 Delta-E= -0.000518264376 Rises=F Damp=F DIIS: error= 6.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.169938920280 IErMin= 5 ErrMin= 6.88D-04 ErrMax= 6.88D-04 EMaxC= 1.00D+00 BMatC= 2.33D-05 BMatP= 6.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02 0.380D-02 0.775D-01 0.162D+00 0.765D+00 Coeff: -0.815D-02 0.380D-02 0.775D-01 0.162D+00 0.765D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.44D-03 DE=-5.18D-04 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: E= -309.169957578438 Delta-E= -0.000018658158 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.169957578438 IErMin= 6 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03 0.491D-03-0.107D-01 0.452D-01 0.309D+00 0.655D+00 Coeff: 0.252D-03 0.491D-03-0.107D-01 0.452D-01 0.309D+00 0.655D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=3.21D-04 DE=-1.87D-05 OVMax= 3.89D-04 Cycle 7 Pass 1 IDiag 1: E= -309.169959161893 Delta-E= -0.000001583454 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.169959161893 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D+00 BMatC= 1.66D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.160D-03-0.564D-02-0.749D-02-0.699D-02 0.173D-01 Coeff-Com: 0.100D+01 Coeff: 0.424D-03-0.160D-03-0.564D-02-0.749D-02-0.699D-02 0.173D-01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=4.92D-05 DE=-1.58D-06 OVMax= 9.10D-05 Cycle 8 Pass 1 IDiag 1: E= -309.169959183288 Delta-E= -0.000000021395 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.169959183288 IErMin= 8 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D+00 BMatC= 6.29D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04-0.147D-04 0.496D-03 0.364D-03-0.384D-02-0.166D-02 Coeff-Com: -0.552D-01 0.106D+01 Coeff: -0.343D-04-0.147D-04 0.496D-03 0.364D-03-0.384D-02-0.166D-02 Coeff: -0.552D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=9.88D-06 DE=-2.14D-08 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: E= -309.169959183935 Delta-E= -0.000000000647 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.169959183935 IErMin= 9 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D+00 BMatC= 2.44D-12 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.194D-05 0.216D-03 0.203D-03-0.447D-03-0.107D-02 Coeff-Com: -0.361D-01 0.116D+00 0.921D+00 Coeff: -0.164D-04 0.194D-05 0.216D-03 0.203D-03-0.447D-03-0.107D-02 Coeff: -0.361D-01 0.116D+00 0.921D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.79D-06 DE=-6.47D-10 OVMax= 3.33D-06 Cycle 10 Pass 1 IDiag 1: E= -309.169959183944 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.169959183944 IErMin=10 ErrMin= 8.98D-08 ErrMax= 8.98D-08 EMaxC= 1.00D+00 BMatC= 2.50D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05 0.341D-06-0.402D-04-0.491D-04 0.111D-03 0.405D-04 Coeff-Com: 0.663D-02-0.324D-01-0.939D-01 0.112D+01 Coeff: 0.315D-05 0.341D-06-0.402D-04-0.491D-04 0.111D-03 0.405D-04 Coeff: 0.663D-02-0.324D-01-0.939D-01 0.112D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=3.27D-07 DE=-9.44D-12 OVMax= 6.52D-07 Cycle 11 Pass 1 IDiag 1: E= -309.169959183944 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.169959183944 IErMin=11 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D+00 BMatC= 1.05D-14 BMatP= 2.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-06 0.106D-07-0.623D-05-0.428D-05 0.184D-04 0.396D-04 Coeff-Com: 0.102D-02-0.646D-02-0.279D-01 0.703D-01 0.963D+00 Coeff: 0.465D-06 0.106D-07-0.623D-05-0.428D-05 0.184D-04 0.396D-04 Coeff: 0.102D-02-0.646D-02-0.279D-01 0.703D-01 0.963D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=5.38D-08 DE=-2.27D-13 OVMax= 1.03D-07 SCF Done: E(RB+HF-LYP) = -309.169959184 A.U. after 11 cycles Convg = 0.4095D-08 -V/T = 2.2850 S**2 = 0.0000 KE= 2.405948091434D+02 PE=-8.982288991185D+02 EE= 2.682409529814D+02 Leave Link 502 at Mon Jun 2 07:58:41 2008, MaxMem= 1468006400 cpu: 3.8 (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= 1090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:58:42 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 07:58:43 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 07:58:44 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.74617341D-02-2.15802071D-12 5.62038884D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001371057 0.000000000 0.001094510 2 6 -0.006558690 0.000000000 -0.035738563 3 8 0.007929747 0.000000000 0.034644052 ------------------------------------------------------------------- Cartesian Forces: Max 0.035738563 RMS 0.016952320 Leave Link 716 at Mon Jun 2 07:58:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035443926 RMS 0.020723120 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 2 3 4 Trust test= 1.24D+00 RLast= 2.06D-01 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15621 R2 -0.02499 2.08733 A1 0.01591 -0.00398 0.05494 Eigenvalues --- 0.05249 0.15832 2.08767 RFO step: Lambda=-5.37198426D-04. Quartic linear search produced a step of 0.51365. Iteration 1 RMS(Cart)= 0.06280379 RMS(Int)= 0.00293820 Iteration 2 RMS(Cart)= 0.00281059 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62494 -0.00081 -0.01729 0.00516 -0.01213 3.61282 R2 2.14358 0.03544 0.00100 0.01602 0.01702 2.16060 A1 3.03960 0.00561 0.10439 -0.00510 0.09929 3.13889 Item Value Threshold Converged? Maximum Force 0.035444 0.000002 NO RMS Force 0.020723 0.000001 NO Maximum Displacement 0.082492 0.000006 NO RMS Displacement 0.062969 0.000004 NO Predicted change in Energy=-6.057197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:45 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 -0.125137 0.000000 -0.002930 2 6 0 0.309735 0.000000 1.858774 3 8 0 0.572809 0.000000 2.971435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.911820 0.000000 3 O 3.055156 1.143338 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.7039060 3.7039050 Leave Link 202 at Mon Jun 2 07:58:45 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.0980317104 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:45 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:46 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:58:46 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= -174.494550584306 Leave Link 401 at Mon Jun 2 07:58:47 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= -309.166830899583 DIIS: error= 6.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.166830899583 IErMin= 1 ErrMin= 6.74D-03 ErrMax= 6.74D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.233 Goal= None Shift= 0.000 GapD= 0.233 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.05D-03 MaxDP=2.96D-02 OVMax= 2.46D-02 Cycle 2 Pass 1 IDiag 1: E= -309.170561480953 Delta-E= -0.003730581370 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170561480953 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 9.10D-05 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.113D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.101D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=8.03D-03 DE=-3.73D-03 OVMax= 8.49D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170285861698 Delta-E= 0.000275619255 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170561480953 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 3.50D-03 EMaxC= 1.00D-01 BMatC= 4.87D-04 BMatP= 9.10D-05 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.610D-01 0.755D+00 0.306D+00 Coeff-En: 0.000D+00 0.774D+00 0.226D+00 Coeff: -0.882D-02 0.771D+00 0.237D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=5.01D-03 DE= 2.76D-04 OVMax= 5.67D-03 Cycle 4 Pass 1 IDiag 1: E= -309.170655358301 Delta-E= -0.000369496603 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170655358301 IErMin= 4 ErrMin= 3.89D-04 ErrMax= 3.89D-04 EMaxC= 1.00D-01 BMatC= 7.20D-06 BMatP= 9.10D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: -0.193D-01 0.173D+00-0.277D-01 0.875D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.172D+00-0.276D-01 0.875D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=7.80D-04 DE=-3.69D-04 OVMax= 7.77D-04 Cycle 5 Pass 1 IDiag 1: E= -309.170659992743 Delta-E= -0.000004634442 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170659992743 IErMin= 5 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 7.20D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.571D-02 0.256D-01-0.561D-01 0.604D+00 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.726D-01 0.927D+00 Coeff: -0.570D-02 0.255D-01-0.559D-01 0.602D+00 0.434D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.83D-04 DE=-4.63D-06 OVMax= 3.51D-04 Cycle 6 Pass 1 IDiag 1: E= -309.170661196057 Delta-E= -0.000001203314 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170661196057 IErMin= 6 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.168D-01-0.281D-01 0.182D+00 0.257D+00 0.606D+00 Coeff: 0.416D-03-0.168D-01-0.281D-01 0.182D+00 0.257D+00 0.606D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=9.69D-05 DE=-1.20D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -309.170661336490 Delta-E= -0.000000140433 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170661336490 IErMin= 7 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.398D-02 0.474D-03-0.246D-01-0.167D-01 0.588D-01 Coeff-Com: 0.986D+00 Coeff: 0.422D-03-0.398D-02 0.474D-03-0.246D-01-0.167D-01 0.588D-01 Coeff: 0.986D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.76D-05 DE=-1.40D-07 OVMax= 3.39D-05 Cycle 8 Pass 1 IDiag 1: E= -309.170661338701 Delta-E= -0.000000002211 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170661338701 IErMin= 8 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-05 0.180D-03 0.171D-03-0.419D-03-0.743D-03-0.499D-02 Coeff-Com: -0.148D-01 0.102D+01 Coeff: -0.896D-05 0.180D-03 0.171D-03-0.419D-03-0.743D-03-0.499D-02 Coeff: -0.148D-01 0.102D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.34D-06 DE=-2.21D-09 OVMax= 4.45D-06 Cycle 9 Pass 1 IDiag 1: E= -309.170661338717 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170661338717 IErMin= 9 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 3.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.172D-03 0.215D-04 0.698D-03 0.328D-03-0.304D-02 Coeff-Com: -0.383D-01 0.777D-01 0.962D+00 Coeff: -0.167D-04 0.172D-03 0.215D-04 0.698D-03 0.328D-03-0.304D-02 Coeff: -0.383D-01 0.777D-01 0.962D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=5.70D-07 DE=-1.61D-11 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: E= -309.170661338718 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.170661338718 IErMin=10 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-05-0.168D-04-0.549D-05-0.562D-04-0.236D-04 0.432D-03 Coeff-Com: 0.411D-02-0.433D-01-0.598D-01 0.110D+01 Coeff: 0.145D-05-0.168D-04-0.549D-05-0.562D-04-0.236D-04 0.432D-03 Coeff: 0.411D-02-0.433D-01-0.598D-01 0.110D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=9.12D-08 DE=-8.53D-13 OVMax= 1.84D-07 SCF Done: E(RB+HF-LYP) = -309.170661339 A.U. after 10 cycles Convg = 0.6427D-08 -V/T = 2.2853 S**2 = 0.0000 KE= 2.405458092185D+02 PE=-8.979287807748D+02 EE= 2.681142785072D+02 Leave Link 502 at Mon Jun 2 07:58:48 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:58:49 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 07:58:49 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 07:58:51 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.06103596D-01-1.01987178D-13 5.51234922D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000135984 0.000000000 -0.000347800 2 6 -0.002869694 0.000000000 -0.012672370 3 8 0.003005677 0.000000000 0.013020170 ------------------------------------------------------------------- Cartesian Forces: Max 0.013020170 RMS 0.006213985 Leave Link 716 at Mon Jun 2 07:58:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013362399 RMS 0.007718333 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= 1.16D+00 RLast= 1.01D-01 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15752 R2 -0.02459 1.46797 A1 0.01162 -0.03222 0.06172 Eigenvalues --- 0.05973 0.15830 1.46918 RFO step: Lambda=-6.34585698D-05. Quartic linear search produced a step of 0.26242. Iteration 1 RMS(Cart)= 0.00559038 RMS(Int)= 0.00494163 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00494163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61282 0.00037 -0.00318 0.00638 0.00249 3.61530 R2 2.16060 0.01336 0.00447 0.00486 0.00725 2.16785 A1 3.13889 0.00017 0.02606 -0.01835 -0.00057 3.13833 Item Value Threshold Converged? Maximum Force 0.013362 0.000002 NO RMS Force 0.007718 0.000001 NO Maximum Displacement 0.006267 0.000006 NO RMS Displacement 0.005590 0.000004 NO Predicted change in Energy=-5.896283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:51 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 -0.126646 0.000000 -0.004791 2 6 0 0.312259 0.000000 1.857318 3 8 0 0.571794 0.000000 2.974751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913136 0.000000 3 O 3.060309 1.147176 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6928304 3.6928290 Leave Link 202 at Mon Jun 2 07:58:51 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.9576575625 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:52 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:52 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:58:53 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 07:58:53 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= -309.170701392818 DIIS: error= 4.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170701392818 IErMin= 1 ErrMin= 4.72D-04 ErrMax= 4.72D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.02D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: E= -309.170722278861 Delta-E= -0.000020886044 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170722278861 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.300D+00 0.700D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.299D+00 0.701D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=1.41D-03 DE=-2.09D-05 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170718616680 Delta-E= 0.000003662181 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170722278861 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 5.00D-06 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: 0.399D-01 0.577D+00 0.383D+00 Coeff-En: 0.000D+00 0.621D+00 0.379D+00 Coeff: 0.129D-01 0.607D+00 0.380D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=7.83D-04 DE= 3.66D-06 OVMax= 9.13D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170726211313 Delta-E= -0.000007594633 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170726211313 IErMin= 4 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.210D+00 0.177D+00 0.632D+00 Coeff: -0.194D-01 0.210D+00 0.177D+00 0.632D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.44D-04 DE=-7.59D-06 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: E= -309.170726415764 Delta-E= -0.000000204451 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170726415764 IErMin= 5 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.379D-01 0.433D-01 0.149D+00 0.774D+00 Coeff: -0.467D-02 0.379D-01 0.433D-01 0.149D+00 0.774D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.97D-05 DE=-2.04D-07 OVMax= 3.27D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170726415888 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170726415888 IErMin= 5 ErrMin= 9.74D-06 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-03-0.497D-02 0.559D-02 0.198D-01 0.606D+00 0.374D+00 Coeff: -0.620D-03-0.497D-02 0.559D-02 0.198D-01 0.606D+00 0.374D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=1.05D-05 DE=-1.24D-10 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: E= -309.170726419086 Delta-E= -0.000000003198 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170726419086 IErMin= 7 ErrMin= 6.76D-07 ErrMax= 6.76D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.235D-02-0.405D-02-0.107D-01-0.282D-01-0.101D-01 Coeff-Com: 0.106D+01 Coeff: 0.297D-03-0.235D-02-0.405D-02-0.107D-01-0.282D-01-0.101D-01 Coeff: 0.106D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.67D-06 DE=-3.20D-09 OVMax= 2.58D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170726419114 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170726419114 IErMin= 8 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-05 0.109D-03 0.205D-03-0.678D-04-0.537D-02-0.225D-02 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.155D-05 0.109D-03 0.205D-03-0.678D-04-0.537D-02-0.225D-02 Coeff: -0.467D-01 0.105D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.31D-07 DE=-2.81D-11 OVMax= 3.96D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170726419115 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.93D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170726419115 IErMin= 9 ErrMin= 4.93D-09 ErrMax= 4.93D-09 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-05 0.400D-04 0.637D-04 0.141D-03 0.324D-03 0.262D-03 Coeff-Com: -0.181D-01-0.152D-01 0.103D+01 Coeff: -0.466D-05 0.400D-04 0.637D-04 0.141D-03 0.324D-03 0.262D-03 Coeff: -0.181D-01-0.152D-01 0.103D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=4.15D-08 DE=-3.41D-13 OVMax= 6.57D-08 SCF Done: E(RB+HF-LYP) = -309.170726419 A.U. after 9 cycles Convg = 0.2966D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405300380207D+02 PE=-8.976428919963D+02 EE= 2.679844699940D+02 Leave Link 502 at Mon Jun 2 07:58:54 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:58:55 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 07:58:55 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 07:58:57 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09372711D-01 1.87792520D-13 5.43965063D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007743 0.000000000 -0.000121504 2 6 -0.001090496 0.000000000 -0.004193406 3 8 0.001082753 0.000000000 0.004314911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314911 RMS 0.002070412 Leave Link 716 at Mon Jun 2 07:58:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004448003 RMS 0.002570514 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= 1.10D+00 RLast= 7.69D-03 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15741 R2 -0.01803 1.23529 A1 0.01344 0.00159 0.06119 Eigenvalues --- 0.05934 0.15896 1.23560 RFO step: Lambda=-3.75353565D-07. Quartic linear search produced a step of 0.49910. Iteration 1 RMS(Cart)= 0.00243229 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000221 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 3.61530 0.00012 0.00124 -0.00024 0.00100 3.61630 R2 2.16785 0.00445 0.00362 0.00000 0.00362 2.17147 A1 3.13833 0.00016 -0.00028 0.00250 0.00222 3.14055 Item Value Threshold Converged? Maximum Force 0.004448 0.000002 NO RMS Force 0.002571 0.000001 NO Maximum Displacement 0.002400 0.000006 NO RMS Displacement 0.002433 0.000004 NO Predicted change in Energy=-8.263759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:58:58 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 -0.126494 0.000000 -0.005847 2 6 0 0.311143 0.000000 1.857104 3 8 0 0.572758 0.000000 2.976021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913664 0.000000 3 O 3.062758 1.149094 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6876533 3.6876532 Leave Link 202 at Mon Jun 2 07:58:58 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.8909880634 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:58:58 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:58:59 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 07:58:59 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 07:58:59 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= -309.170730169408 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170730169408 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.17D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=6.83D-04 OVMax= 6.10D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170733854834 Delta-E= -0.000003685426 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170733854834 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.17D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.342D+00 0.658D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.341D+00 0.659D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=6.78D-04 DE=-3.69D-06 OVMax= 6.20D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170733213376 Delta-E= 0.000000641459 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170733854834 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.27D-06 IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01 Coeff-Com: 0.588D-01 0.550D+00 0.391D+00 Coeff-En: 0.000D+00 0.592D+00 0.408D+00 Coeff: 0.241D-01 0.575D+00 0.401D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=3.68D-04 DE= 6.41D-07 OVMax= 4.40D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170734834545 Delta-E= -0.000001621169 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734834545 IErMin= 4 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.196D+00 0.195D+00 0.626D+00 Coeff: -0.167D-01 0.196D+00 0.195D+00 0.626D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=7.59D-05 DE=-1.62D-06 OVMax= 6.38D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170734886009 Delta-E= -0.000000051464 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734886009 IErMin= 5 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.169D-01 0.310D-01 0.921D-01 0.863D+00 Coeff: -0.272D-02 0.169D-01 0.310D-01 0.921D-01 0.863D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=7.70D-06 DE=-5.15D-08 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170734886118 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170734886118 IErMin= 5 ErrMin= 3.89D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03-0.420D-02 0.671D-02 0.197D-01 0.641D+00 0.337D+00 Coeff: -0.778D-03-0.420D-02 0.671D-02 0.197D-01 0.641D+00 0.337D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=4.09D-06 DE=-1.09D-10 OVMax= 4.34D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170734886576 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170734886576 IErMin= 7 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 4.85D-12 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.193D-02-0.410D-02-0.993D-02-0.302D-01-0.139D-02 Coeff-Com: 0.105D+01 Coeff: 0.258D-03-0.193D-02-0.410D-02-0.993D-02-0.302D-01-0.139D-02 Coeff: 0.105D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=7.03D-07 DE=-4.58D-10 OVMax= 1.14D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170734886581 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170734886581 IErMin= 8 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 3.87D-14 BMatP= 4.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-06 0.112D-03 0.221D-03-0.150D-04-0.613D-02-0.225D-02 Coeff-Com: -0.637D-01 0.107D+01 Coeff: -0.525D-06 0.112D-03 0.221D-03-0.150D-04-0.613D-02-0.225D-02 Coeff: -0.637D-01 0.107D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.15D-07 DE=-5.63D-12 OVMax= 1.68D-07 SCF Done: E(RB+HF-LYP) = -309.170734887 A.U. after 8 cycles Convg = 0.8597D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405221365770D+02 PE=-8.975065079250D+02 EE= 2.679226483980D+02 Leave Link 502 at Mon Jun 2 07:59:00 2008, MaxMem= 1468006400 cpu: 3.2 (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= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:01 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 07:59:02 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 07:59:03 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09699460D-01 4.00487678D-13 5.40087733D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001505 0.000000000 -0.000013272 2 6 -0.000039349 0.000000000 -0.000061780 3 8 0.000040854 0.000000000 0.000075052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075052 RMS 0.000037779 Leave Link 716 at Mon Jun 2 07:59:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082386 RMS 0.000052152 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= 1.02D+00 RLast= 4.36D-03 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15785 R2 -0.02257 1.21392 A1 0.01243 -0.00513 0.05753 Eigenvalues --- 0.05601 0.15887 1.21442 RFO step: Lambda=-1.81678587D-08. Quartic linear search produced a step of 0.02416. Iteration 1 RMS(Cart)= 0.00038468 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61630 0.00001 0.00002 0.00002 0.00005 3.61635 R2 2.17147 0.00008 0.00009 -0.00002 0.00007 2.17155 A1 3.14055 0.00003 0.00005 0.00055 0.00060 3.14115 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000385 0.000004 NO Predicted change in Energy=-1.357737D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126397 0.000000 -0.005900 2 6 0 0.310867 0.000000 1.857164 3 8 0 0.572938 0.000000 2.976014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913689 0.000000 3 O 3.062821 1.149132 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group C1[X(CCuO)] Deg. of freedom 3 Full point group C1 Rotational constants (GHZ):*************** 3.6875108 3.6875108 Leave Link 202 at Mon Jun 2 07:59:04 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.8892975298 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:59:04 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:59:05 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 07:59:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 07:59:06 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= -309.170734763933 DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734763933 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.77D-04 OVMax= 1.46D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170734898826 Delta-E= -0.000000134894 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170734898826 IErMin= 2 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-01 0.107D+01 Coeff: -0.699D-01 0.107D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.17D-05 DE=-1.35D-07 OVMax= 2.20D-05 Cycle 3 Pass 1 IDiag 1: E= -309.170734898713 Delta-E= 0.000000000114 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170734898826 IErMin= 3 ErrMin= 6.64D-06 ErrMax= 6.64D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.713D+00 0.345D+00 Coeff: -0.575D-01 0.713D+00 0.345D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.65D-05 DE= 1.14D-10 OVMax= 1.69D-05 Cycle 4 Pass 1 IDiag 1: E= -309.170734900699 Delta-E= -0.000000001987 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734900699 IErMin= 4 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.137D+00 0.238D+00 0.639D+00 Coeff: -0.136D-01 0.137D+00 0.238D+00 0.639D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.44D-06 DE=-1.99D-09 OVMax= 5.12D-06 Cycle 5 Pass 1 IDiag 1: E= -309.170734900918 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734900918 IErMin= 5 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 8.96D-12 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.129D-01 0.800D-01 0.279D+00 0.630D+00 Coeff: -0.192D-02 0.129D-01 0.800D-01 0.279D+00 0.630D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.18D-10 OVMax= 1.21D-06 Cycle 6 Pass 1 IDiag 1: E= -309.170734900924 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170734900924 IErMin= 5 ErrMin= 3.44D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 8.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.903D-02 0.319D-01 0.137D+00 0.465D+00 0.374D+00 Coeff: 0.388D-03-0.903D-02 0.319D-01 0.137D+00 0.465D+00 0.374D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=4.11D-07 DE=-6.48D-12 OVMax= 4.55D-07 Cycle 7 Pass 1 IDiag 1: E= -309.170734900929 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170734900929 IErMin= 7 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 6.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.522D-02-0.830D-02-0.185D-01 0.237D-02 0.590D-01 Coeff-Com: 0.970D+00 Coeff: 0.433D-03-0.522D-02-0.830D-02-0.185D-01 0.237D-02 0.590D-01 Coeff: 0.970D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.08D-07 DE=-4.60D-12 OVMax= 1.95D-07 Cycle 8 Pass 1 IDiag 1: E= -309.170734900929 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -309.170734900929 IErMin= 8 ErrMin= 2.08D-09 ErrMax= 2.08D-09 EMaxC= 1.00D-01 BMatC= 1.14D-16 BMatP= 4.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.194D-03 0.145D-03-0.270D-03-0.208D-02-0.278D-02 Coeff-Com: -0.219D-01 0.103D+01 Coeff: -0.111D-04 0.194D-03 0.145D-03-0.270D-03-0.208D-02-0.278D-02 Coeff: -0.219D-01 0.103D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.94D-10 MaxDP=1.40D-08 DE= 0.00D+00 OVMax= 2.60D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 8 cycles Convg = 0.8938D-09 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405219947141D+02 PE=-8.975031239472D+02 EE= 2.679210968024D+02 Leave Link 502 at Mon Jun 2 07:59:07 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:08 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 07:59:08 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 07:59:10 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09568638D-01-1.77865009D-12 5.39971726D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000009106 0.000000000 -0.000006062 2 6 0.000002411 0.000000000 0.000011190 3 8 0.000006694 0.000000000 -0.000005128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011190 RMS 0.000005980 Leave Link 716 at Mon Jun 2 07:59:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007981 RMS 0.000005148 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.06D+00 RLast= 6.09D-04 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15250 R2 -0.04687 1.24955 A1 0.00227 -0.00255 0.05427 Eigenvalues --- 0.05422 0.15055 1.25155 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.05023. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61635 0.00001 0.00000 0.00005 0.00005 3.61640 R2 2.17155 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14115 0.00000 0.00003 0.00000 0.00003 3.14118 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.402377D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:10 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 -0.126396 0.000000 -0.005919 2 6 0 0.310853 0.000000 1.857177 3 8 0 0.572950 0.000000 2.976020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913717 0.000000 3 O 3.062848 1.149132 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6874384 3.6874384 Leave Link 202 at Mon Jun 2 07:59:11 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.8886249110 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:59:11 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:59:11 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 07:59:12 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 07:59:12 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= -309.170734900734 DIIS: error= 2.24D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734900734 IErMin= 1 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=9.91D-06 OVMax= 8.42D-06 Cycle 2 Pass 1 IDiag 1: E= -309.170734901188 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170734901188 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=4.32D-06 DE=-4.54D-10 OVMax= 5.69D-06 Cycle 3 Pass 1 IDiag 1: E= -309.170734901089 Delta-E= 0.000000000099 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170734901188 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.677D+00 0.373D+00 Coeff: -0.502D-01 0.677D+00 0.373D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.23D-06 DE= 9.89D-11 OVMax= 4.01D-06 Cycle 4 Pass 1 IDiag 1: E= -309.170734901236 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734901236 IErMin= 4 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.385D+00 0.219D+00 0.427D+00 Coeff: -0.313D-01 0.385D+00 0.219D+00 0.427D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.45D-07 DE=-1.47D-10 OVMax= 5.98D-07 Cycle 5 Pass 1 IDiag 1: E= -309.170734901238 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734901238 IErMin= 5 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.120D+00 0.711D-01 0.331D+00 0.492D+00 Coeff: -0.131D-01 0.120D+00 0.711D-01 0.331D+00 0.492D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.47D-07 DE=-1.82D-12 OVMax= 1.57D-07 Cycle 6 Pass 1 IDiag 1: E= -309.170734901239 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170734901239 IErMin= 6 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 1.02D-14 BMatP= 7.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.980D-02-0.195D-02 0.578D-01 0.135D+00 0.819D+00 Coeff: 0.353D-03-0.980D-02-0.195D-02 0.578D-01 0.135D+00 0.819D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=3.81D-08 DE=-6.82D-13 OVMax= 6.55D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 6 cycles Convg = 0.3771D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405220226002D+02 PE=-8.975018866388D+02 EE= 2.679205042264D+02 Leave Link 502 at Mon Jun 2 07:59:13 2008, MaxMem= 1468006400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:14 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 07:59:14 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 07:59:16 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09562880D-01-1.21165423D-12 5.39958535D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000008392 0.000000000 -0.000000691 2 6 0.000002303 0.000000000 0.000004705 3 8 0.000006088 0.000000000 -0.000004013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008392 RMS 0.000004103 Leave Link 716 at Mon Jun 2 07:59:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002590 RMS 0.000002086 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.29D+00 RLast= 6.17D-05 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.10572 R2 -0.00428 1.21223 A1 -0.00197 0.00607 0.05827 Eigenvalues --- 0.05816 0.10578 1.21228 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.39782. Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61640 0.00000 0.00002 0.00000 0.00002 3.61642 R2 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14118 0.00000 0.00001 -0.00001 0.00000 3.14118 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.430269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:17 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 -0.126397 0.000000 -0.005927 2 6 0 0.310853 0.000000 1.857182 3 8 0 0.572951 0.000000 2.976023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913729 0.000000 3 O 3.062860 1.149131 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group C1[X(CCuO)] Deg. of freedom 3 Full point group C1 Rotational constants (GHZ):*************** 3.6874062 3.6874062 Leave Link 202 at Mon Jun 2 07:59:17 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.8883346229 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 07:59:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 07:59:18 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:59:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 07:59:18 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= -309.170734901254 DIIS: error= 6.40D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734901254 IErMin= 1 ErrMin= 6.40D-07 ErrMax= 6.40D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=1.65D-06 OVMax= 2.06D-06 Cycle 2 Pass 1 IDiag 1: E= -309.170734901262 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170734901262 IErMin= 2 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D+00 0.468D+00 Coeff: 0.532D+00 0.468D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=1.39D-06 DE=-8.01D-12 OVMax= 1.78D-06 Cycle 3 Pass 1 IDiag 1: E= -309.170734901268 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.170734901268 IErMin= 3 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.413D+00 0.607D+00 Coeff: -0.200D-01 0.413D+00 0.607D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=7.51D-07 DE=-5.74D-12 OVMax= 8.65D-07 Cycle 4 Pass 1 IDiag 1: E= -309.170734901273 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734901273 IErMin= 4 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 7.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.273D+00 0.413D+00 0.329D+00 Coeff: -0.139D-01 0.273D+00 0.413D+00 0.329D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.34D-07 DE=-5.23D-12 OVMax= 2.13D-07 Cycle 5 Pass 1 IDiag 1: E= -309.170734901273 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734901273 IErMin= 5 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 2.61D-14 BMatP= 5.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.101D+00 0.160D+00 0.202D+00 0.548D+00 Coeff: -0.108D-01 0.101D+00 0.160D+00 0.202D+00 0.548D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=3.53D-08 DE=-2.84D-13 OVMax= 2.23D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 5 cycles Convg = 0.3102D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405220393974D+02 PE=-8.975013622976D+02 EE= 2.679202533760D+02 Leave Link 502 at Mon Jun 2 07:59:20 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:20 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 07:59:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 07:59:22 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09563212D-01-1.44679640D-12 5.39954707D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000007859 0.000000000 0.000001767 2 6 0.000001274 0.000000000 -0.000000107 3 8 0.000006585 0.000000000 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007859 RMS 0.000003538 Leave Link 716 at Mon Jun 2 07:59:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000114 RMS 0.000000082 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.01D+00 RLast= 2.43D-05 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.10427 R2 0.00031 1.20299 A1 0.00031 -0.00138 0.05474 Eigenvalues --- 0.05474 0.10427 1.20299 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61642 0.00000 0.00000 0.00000 0.00000 3.61643 R2 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.605223D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9137 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1491 -DE/DX = 0.0 ! ! A1 A(1,2,3) 179.9766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.214 Angstoms. Leave Link 103 at Mon Jun 2 07:59:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126397 0.000000 -0.005927 2 6 0 0.310853 0.000000 1.857182 3 8 0 0.572951 0.000000 2.976023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913729 0.000000 3 O 3.062860 1.149131 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group C1[X(CCuO)] Deg. of freedom 3 Full point group C1 Rotational constants (GHZ):*************** 3.6874062 3.6874062 Leave Link 202 at Mon Jun 2 07:59:23 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.51263 -10.59125 -4.59192 -3.10446 -3.09803 Alpha occ. eigenvalues -- -3.09803 -1.42979 -0.80831 -0.71310 -0.71310 Alpha occ. eigenvalues -- -0.71101 -0.57453 -0.57453 -0.57008 -0.57008 Alpha occ. eigenvalues -- -0.55304 Alpha virt. eigenvalues -- -0.32164 -0.30475 -0.30474 -0.16818 -0.16818 Alpha virt. eigenvalues -- -0.12443 -0.06076 -0.05665 -0.05664 -0.03957 Alpha virt. eigenvalues -- 0.11377 0.11377 0.27260 0.43258 0.47050 Alpha virt. eigenvalues -- 0.47050 0.50945 0.53293 0.53294 0.68462 Alpha virt. eigenvalues -- 0.68462 0.77941 1.34678 3.06376 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.51263 -10.59125 -4.59192 -3.10446 -3.09803 1 1 Cu 1S 0.00035 0.00121 1.00171 0.00235 0.00000 2 2S 0.00045 0.00190 0.00864 -0.00870 0.00000 3 3S -0.00020 0.00092 -0.00298 0.00035 0.00000 4 4PX 0.00000 0.00004 -0.00182 0.22768 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99782 6 4PZ 0.00000 0.00017 -0.00773 0.97077 0.00000 7 5PX 0.00001 0.00055 -0.00038 0.00207 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01728 9 5PZ 0.00003 0.00236 -0.00164 0.00884 0.00000 10 6PX -0.00005 -0.00006 0.00018 -0.00069 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00596 12 6PZ -0.00023 -0.00026 0.00076 -0.00293 0.00000 13 7D 0 0.00003 -0.00002 0.00141 -0.00315 0.00000 14 7D+1 0.00001 -0.00001 0.00059 -0.00132 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00362 16 7D+2 0.00000 0.00000 0.00007 -0.00015 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00085 18 8D 0 -0.00023 0.00046 -0.00002 -0.00225 0.00000 19 8D+1 -0.00009 0.00019 -0.00001 -0.00094 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00029 21 8D+2 -0.00001 0.00002 0.00000 -0.00011 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00007 23 2 C 1S 0.00009 0.99766 -0.00033 -0.00178 0.00000 24 2S -0.00007 0.01435 -0.00069 0.00130 0.00000 25 3S 0.00236 -0.00594 0.00065 0.00484 0.00000 26 4PX -0.00007 0.00079 -0.00021 -0.00189 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00079 28 4PZ -0.00031 0.00339 -0.00088 -0.00805 0.00000 29 5PX 0.00038 0.00037 -0.00086 -0.00235 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00158 31 5PZ 0.00162 0.00160 -0.00365 -0.01003 0.00000 32 3 O 1S 0.99883 -0.00029 -0.00004 -0.00004 0.00000 33 2S 0.00665 0.00055 -0.00081 -0.00067 0.00000 34 3S -0.00489 -0.00296 0.00347 0.00713 0.00000 35 4PX -0.00047 0.00010 -0.00009 -0.00040 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00009 37 4PZ -0.00199 0.00042 -0.00037 -0.00171 0.00000 38 5PX 0.00038 0.00044 0.00003 0.00054 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00024 40 5PZ 0.00161 0.00186 0.00011 0.00229 0.00000 6 7 8 9 10 O O O O O EIGENVALUES -- -3.09803 -1.42979 -0.80831 -0.71310 -0.71310 1 1 Cu 1S 0.00000 -0.00367 -0.01924 0.00007 0.00000 2 2S 0.00000 0.00569 0.08875 -0.00086 0.00000 3 3S 0.00000 -0.00939 -0.03942 0.00001 0.00000 4 4PX 0.97146 0.00020 -0.00957 -0.00882 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00914 6 4PZ -0.22784 0.00084 -0.04079 0.00242 0.00000 7 5PX 0.01682 0.00271 0.00701 0.00670 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00695 9 5PZ -0.00395 0.01156 0.02992 -0.00189 0.00000 10 6PX -0.00581 -0.00087 -0.00454 0.00183 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00188 12 6PZ 0.00136 -0.00371 -0.01936 -0.00042 0.00000 13 7D 0 0.00143 -0.00055 0.10557 -0.03431 0.00000 14 7D+1 -0.00333 -0.00023 0.04412 0.07581 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.08307 16 7D+2 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0.00172 31 5PZ 0.00000 0.00044 -0.00043 -0.00005 0.00000 32 3 O 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 33 2S 0.00000 0.00098 0.00000 0.00000 0.00000 34 3S 0.00000 0.00338 0.00002 0.00000 0.00000 35 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00010 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00002 -0.00005 -0.00003 0.00000 39 5PY 0.00024 0.00000 0.00000 0.00000 -0.00009 40 5PZ 0.00000 -0.00017 0.00020 -0.00002 0.00000 16 17 18 19 20 16 7D+2 1.54284 17 7D-2 0.00000 1.54280 18 8D 0 0.00000 0.00000 0.16300 19 8D+1 0.00000 0.00000 0.00000 0.16208 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16191 21 8D+2 0.14753 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14752 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00046 -0.00008 0.00000 24 2S 0.00000 0.00000 0.00599 0.00105 0.00000 25 3S -0.00001 0.00000 -0.00610 -0.00107 0.00000 26 4PX 0.00006 0.00000 0.00171 0.00442 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00648 28 4PZ 0.00002 0.00000 -0.00159 0.00091 0.00000 29 5PX 0.00009 0.00000 0.00063 0.00517 0.00000 30 5PY 0.00000 0.00009 0.00000 0.00000 0.00613 31 5PZ 0.00000 0.00000 -0.00004 -0.00005 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00009 0.00001 0.00000 34 3S 0.00000 0.00000 0.00054 0.00009 0.00000 35 4PX 0.00000 0.00000 -0.00004 -0.00002 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 37 4PZ 0.00000 0.00000 0.00039 0.00002 0.00000 38 5PX 0.00000 0.00000 -0.00039 -0.00056 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00108 40 5PZ 0.00000 0.00000 0.00166 -0.00010 0.00000 21 22 23 24 25 21 8D+2 0.15906 22 8D-2 0.00000 0.15906 23 2 C 1S 0.00000 0.00000 2.09144 24 2S 0.00001 0.00000 -0.04979 0.51872 25 3S -0.00001 0.00000 -0.03154 0.28896 0.35309 26 4PX 0.00030 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00036 0.00000 0.00000 0.00000 28 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00031 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00034 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 -0.00042 0.00171 33 2S 0.00000 0.00000 -0.00042 0.00365 -0.02216 34 3S 0.00000 0.00000 0.00128 -0.04267 -0.03722 35 4PX 0.00000 0.00000 -0.00034 0.00483 0.00009 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00614 0.08802 0.00170 38 5PX -0.00004 0.00000 -0.00012 0.00112 0.00000 39 5PY 0.00000 -0.00006 0.00000 0.00000 0.00000 40 5PZ -0.00001 0.00000 -0.00214 0.02041 0.00000 26 27 28 29 30 26 4PX 0.39035 27 4PY 0.00000 0.37306 28 4PZ 0.00000 0.00000 0.68796 29 5PX 0.02998 0.00000 0.00000 0.01162 30 5PY 0.00000 0.03147 0.00000 0.00000 0.01125 31 5PZ 0.00000 0.00000 0.00425 0.00000 0.00000 32 3 O 1S -0.00028 0.00000 -0.00503 0.00002 0.00000 33 2S 0.00349 0.00000 0.06355 -0.00003 0.00000 34 3S -0.00149 0.00000 -0.02724 0.00069 0.00000 35 4PX 0.06881 0.00000 0.02653 0.01252 0.00000 36 4PY 0.00000 0.09057 0.00000 0.00000 0.01328 37 4PZ 0.02653 0.00000 0.15095 0.00010 0.00000 38 5PX 0.05989 0.00000 0.00634 0.01272 0.00000 39 5PY 0.00000 0.06937 0.00000 0.00000 0.01374 40 5PZ 0.00634 0.00000 0.00586 0.00036 0.00000 31 32 33 34 35 31 5PZ 0.01791 32 3 O 1S 0.00038 2.11986 33 2S -0.00049 -0.07268 0.62822 34 3S 0.01253 -0.04418 0.40906 0.53010 35 4PX 0.00010 0.00000 0.00000 0.00000 0.82254 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00113 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00036 0.00000 0.00000 0.00000 0.13844 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00131 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82001 37 4PZ 0.00000 0.86593 38 5PX 0.00000 0.00000 0.09441 39 5PY 0.14245 0.00000 0.00000 0.09804 40 5PZ 0.00000 0.06933 0.00000 0.00000 0.03206 Gross orbital populations: 1 1 1 Cu 1S 2.00352 2 2S 0.27391 3 3S 0.00069 4 4PX 1.99549 5 4PY 1.99547 6 4PZ 1.99598 7 5PX 0.01124 8 5PY 0.00713 9 5PZ 0.08163 10 6PX -0.00010 11 6PY 0.00005 12 6PZ -0.00265 13 7D 0 1.63339 14 7D+1 1.63811 15 7D-1 1.63868 16 7D+2 1.69052 17 7D-2 1.69049 18 8D 0 0.31143 19 8D+1 0.31808 20 8D-1 0.31960 21 8D+2 0.30719 22 8D-2 0.30722 23 2 C 1S 1.99841 24 2S 0.88267 25 3S 0.64436 26 4PX 0.59498 27 4PY 0.57381 28 4PZ 0.95923 29 5PX 0.07684 30 5PY 0.07821 31 5PZ 0.05316 32 3 O 1S 1.99922 33 2S 1.01394 34 3S 0.81186 35 4PX 1.07338 36 4PY 1.06647 37 4PZ 1.19223 38 5PX 0.31223 39 5PY 0.32288 40 5PZ 0.12905 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.980409 0.235525 0.001151 2 C 0.235525 5.002043 0.624097 3 O 0.001151 0.624097 7.296003 Mulliken atomic charges: 1 1 Cu 0.782915 2 C 0.138335 3 O 0.078750 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.782915 2 C 0.138335 3 O 0.078750 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 378.4943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= 0.0000 Z= 1.3724 Tot= 1.4004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9328 YY= -19.1929 ZZ= -14.3761 XY= 0.0000 XZ= 0.9593 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4322 YY= -1.6923 ZZ= 3.1245 XY= 0.0000 XZ= 0.9593 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2779 YYY= 0.0000 ZZZ= -65.2622 XYY= -3.0823 XXY= 0.0000 XXZ= -23.3597 XZZ= -2.5473 YZZ= 0.0000 YYZ= -23.3658 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3389 YYYY= -14.7344 ZZZZ= -370.6985 XXXY= 0.0000 XXXZ= -31.8987 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -34.8611 ZZZY= 0.0000 XXYY= -7.0055 XXZZ= -65.3222 YYZZ= -62.4235 XXYZ= 0.0000 YYXZ= -10.5698 ZZXY= 0.0000 N-N= 7.988833462294D+01 E-N=-8.975013602044D+02 KE= 2.405220393974D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.51263 29.12511 2 O -10.59125 15.96848 3 O -4.59192 2.68664 4 O -3.10446 5.08636 5 O -3.09803 5.09320 6 O -3.09803 5.09320 7 O -1.42979 2.90296 8 O -0.80831 2.52722 9 O -0.71310 2.08544 10 O -0.71310 2.08542 11 O -0.71101 2.63575 12 O -0.57453 9.03438 13 O -0.57453 9.03438 14 O -0.57008 9.38646 15 O -0.57008 9.38649 16 O -0.55304 8.12954 17 V -0.32164 0.78280 18 V -0.30475 2.01992 19 V -0.30474 2.01992 20 V -0.16818 0.71793 21 V -0.16818 0.71800 22 V -0.12443 0.55351 23 V -0.06076 0.61742 24 V -0.05665 0.25827 25 V -0.05664 0.25820 26 V -0.03957 0.86605 27 V 0.11377 1.25932 28 V 0.11377 1.25933 29 V 0.27260 2.42072 30 V 0.43258 2.16644 31 V 0.47050 3.15953 32 V 0.47050 3.15952 33 V 0.50945 3.88592 34 V 0.53293 4.28698 35 V 0.53294 4.28696 36 V 0.68462 3.76033 37 V 0.68462 3.76035 38 V 0.77941 4.31033 39 V 1.34678 3.83053 40 V 3.06376 1.91276 Total kinetic energy from orbitals= 2.405220393974D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 07:59:24 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOTp1 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) 1.99885 -4.57860 2 Cu 1 S Val( 4S) 0.18629 -0.25769 3 Cu 1 S Ryd( 5S) 0.00109 0.62108 4 Cu 1 px Cor( 3p) 1.99976 -3.09776 5 Cu 1 px Val( 4p) 0.00099 -0.16871 6 Cu 1 px Ryd( 5p) 0.00009 -0.03399 7 Cu 1 py Cor( 3p) 1.99980 -3.09768 8 Cu 1 py Val( 4p) 0.00010 -0.17421 9 Cu 1 py Ryd( 5p) 0.00007 -0.05287 10 Cu 1 pz Cor( 3p) 1.99903 -3.09915 11 Cu 1 pz Val( 4p) 0.01629 -0.07453 12 Cu 1 pz Ryd( 5p) 0.00031 0.29002 13 Cu 1 dxy Val( 3d) 1.99800 -0.57010 14 Cu 1 dxy Ryd( 4d) 0.00006 0.53840 15 Cu 1 dxz Val( 3d) 1.96396 -0.57167 16 Cu 1 dxz Ryd( 4d) 0.00013 0.69708 17 Cu 1 dyz Val( 3d) 1.96473 -0.57111 18 Cu 1 dyz Ryd( 4d) 0.00003 0.63253 19 Cu 1 dx2y2 Val( 3d) 1.99802 -0.57011 20 Cu 1 dx2y2 Ryd( 4d) 0.00006 0.53920 21 Cu 1 dz2 Val( 3d) 1.95900 -0.57435 22 Cu 1 dz2 Ryd( 4d) 0.00060 1.00552 23 C 2 S Cor( 1S) 1.99969 -10.49069 24 C 2 S Val( 2S) 1.47322 -0.69402 25 C 2 S Ryd( 3S) 0.03020 0.71877 26 C 2 px Val( 2p) 0.60101 -0.39034 27 C 2 px Ryd( 3p) 0.00159 0.16022 28 C 2 py Val( 2p) 0.58162 -0.39606 29 C 2 py Ryd( 3p) 0.00106 0.10778 30 C 2 pz Val( 2p) 0.93453 -0.29171 31 C 2 pz Ryd( 3p) 0.01074 1.05979 32 O 3 S Cor( 1S) 1.99987 -19.25857 33 O 3 S Val( 2S) 1.74233 -1.25470 34 O 3 S Ryd( 3S) 0.00443 1.49168 35 O 3 px Val( 2p) 1.46304 -0.58912 36 O 3 px Ryd( 3p) 0.00027 0.48356 37 O 3 py Val( 2p) 1.45429 -0.58546 38 O 3 py Ryd( 3p) 0.00024 0.48531 39 O 3 pz Val( 2p) 1.61372 -0.65213 40 O 3 pz Ryd( 3p) 0.00089 0.45319 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.91275 17.99743 10.08739 0.00243 28.08725 C 2 0.36634 1.99969 3.59039 0.04358 5.63366 O 3 -0.27909 1.99987 6.27339 0.00583 8.27909 ======================================================================= * Total * 1.00000 21.99700 19.95117 0.05184 42.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99700 ( 99.9750% of 12) Valence 19.95117 ( 99.7558% of 20) Natural Minimal Basis 41.94816 ( 99.8766% of 42) Natural Rydberg Basis 0.05184 ( 0.1234% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.19)3d( 9.88)4p( 0.02) C 2 [core]2S( 1.47)2p( 2.12)3S( 0.03)3p( 0.01) O 3 [core]2S( 1.74)2p( 4.53) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4061 0.0489 2. C 0.4061 0.0000 2.4196 3. O 0.0489 2.4196 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4549 2. C 2.8257 3. O 2.4684 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4262 -0.0023 2. C 0.4262 0.0000 1.3834 3. O -0.0023 1.3834 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4239 2. C 1.8096 3. O 1.3810 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3937 -0.1509 2. C 0.3937 0.0000 1.0074 3. O -0.1509 1.0074 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2428 2. C 1.4011 3. O 0.8566 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 41.90167 0.09833 6 4 0 6 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99699 ( 99.975% of 12) Valence Lewis 19.90468 ( 99.523% of 20) ================== ============================ Total Lewis 41.90167 ( 99.766% of 42) ----------------------------------------------------- Valence non-Lewis 0.08454 ( 0.201% of 42) Rydberg non-Lewis 0.01379 ( 0.033% of 42) ================== ============================ Total non-Lewis 0.09833 ( 0.234% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99305) BD ( 1)Cu 1 - C 2 ( 8.09%) 0.2845*Cu 1 s( 89.13%)p 0.10( 8.73%)d 0.02( 2.14%) 0.0000 0.9434 -0.0364 0.0000 0.0674 -0.0031 0.0000 0.0000 0.0000 0.0000 0.2874 -0.0133 0.0000 0.0000 0.0560 0.0058 0.0000 0.0000 0.0066 0.0007 0.1340 0.0138 ( 91.91%) 0.9587* C 2 s( 63.79%)p 0.57( 36.21%) -0.0001 0.7969 -0.0536 -0.1369 -0.0108 0.0000 0.0000 -0.5841 -0.0461 2. (1.99994) BD ( 1) C 2 - O 3 ( 27.79%) 0.5271* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9733 -0.0265 0.0000 0.0000 -0.2281 0.0062 ( 72.21%) 0.8498* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.9737 -0.0013 0.0000 0.0000 -0.2280 0.0003 3. (1.99994) BD ( 2) C 2 - O 3 ( 27.79%) 0.5271* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0272 0.0000 0.0000 ( 72.21%) 0.8498* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 4. (1.99896) BD ( 3) C 2 - O 3 ( 31.05%) 0.5572* C 2 s( 38.79%)p 1.58( 61.21%) 0.0000 0.5954 0.1828 0.1779 -0.0149 0.0000 0.0000 0.7591 -0.0634 ( 68.95%) 0.8304* O 3 s( 40.54%)p 1.47( 59.46%) 0.0000 0.6353 0.0418 -0.1758 0.0032 0.0000 0.0000 -0.7507 0.0136 5. (1.99885) 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 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 6. (1.99975) 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 0.0006 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 7. (1.99980) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99903) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 9. (1.99969) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 10. (1.99987) 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 0.0002 0.0000 11. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0052 0.0000 0.0000 -0.2285 0.0012 0.0000 0.0000 0.0000 0.0000 12. (2.00000) LP ( 2)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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2224 0.0012 0.0000 0.0000 0.9739 -0.0052 0.0452 -0.0002 13. (1.99855) LP ( 3)Cu 1 s( 2.05%)p 0.06( 0.13%)d47.62( 97.82%) 0.0002 0.1424 0.0166 0.0000 0.0079 0.0017 0.0000 0.0000 0.0000 0.0001 0.0337 0.0071 0.0000 0.0000 -0.3814 -0.0018 0.0000 0.0000 -0.0448 -0.0002 -0.9114 -0.0042 14. (1.96293) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0007 0.0056 -0.0050 0.0000 0.0000 0.0000 0.0002 -0.0013 0.0012 0.0000 0.0000 0.8954 0.0027 0.0000 0.0000 0.2224 0.0007 -0.3856 -0.0012 15. (1.96293) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0058 -0.0052 0.0000 0.0000 0.0000 0.2285 0.0007 0.0000 0.0000 0.9735 0.0030 0.0000 0.0000 0.0000 0.0000 16. (0.00107) LP*( 6)Cu 1 s( 31.84%)p 0.72( 22.81%)d 1.42( 45.35%) 0.0000 -0.0608 0.5610 0.0000 0.0692 0.0838 0.0000 0.0000 0.0000 0.0000 0.2981 0.3570 0.0000 0.0000 0.0067 -0.2594 0.0000 0.0000 0.0008 -0.0304 0.0159 -0.6205 17. (0.00030) LP*( 7)Cu 1 s( 14.92%)p 2.34( 34.97%)d 3.36( 50.11%) 0.0000 -0.1507 0.3557 0.0000 0.1153 0.0709 0.0000 0.0000 0.0000 0.0000 0.4900 0.3021 0.0000 0.0000 0.0004 0.2728 0.0000 0.0000 0.0000 0.0320 0.0009 0.6524 18. (0.00012) LP*( 8)Cu 1 s( 18.45%)p 4.21( 77.75%)d 0.21( 3.80%) 0.0000 0.2466 0.3517 0.0000 -0.1691 0.1086 0.0000 0.0000 0.0000 0.0000 -0.7221 0.4644 0.0000 0.0000 0.0070 0.0751 0.0000 0.0000 0.0008 0.0089 0.0166 0.1788 19. (1.98838) LP ( 1) O 3 s( 59.65%)p 0.68( 40.35%) -0.0003 0.7720 -0.0247 0.1449 0.0029 0.0000 0.0000 0.6183 0.0125 20. (0.00007) RY*( 1)Cu 1 s( 0.00%)p 1.00( 77.64%)d 0.29( 22.36%) 21. (0.00007) RY*( 2)Cu 1 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 22. (0.00000) RY*( 3)Cu 1 s( 1.14%)p86.35( 98.62%)d 0.21( 0.24%) 23. (0.00000) RY*( 4)Cu 1 s( 41.52%)p 1.35( 56.21%)d 0.05( 2.26%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 25. (0.00000) RY*( 6)Cu 1 s( 0.92%)p24.20( 22.23%)d83.68( 76.85%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 21.43%)d 3.67( 78.57%) 27. (0.00000) RY*( 8)Cu 1 s( 0.01%)p69.05( 0.91%)d99.99( 99.08%) 28. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00981) RY*( 1) C 2 s( 62.14%)p 0.61( 37.86%) 0.0000 -0.1005 0.7819 -0.0357 -0.1357 0.0000 0.0000 -0.1522 -0.5794 30. (0.00089) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 -0.0265 -0.9732 0.0000 0.0000 0.0062 0.2282 31. (0.00089) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 0.9996 0.0000 0.0000 32. (0.00064) RY*( 4) C 2 s( 35.29%)p 1.83( 64.71%) 0.0000 0.0210 0.5936 -0.0202 0.1827 0.0000 0.0000 -0.0860 0.7784 33. (0.00088) RY*( 1) O 3 s( 71.96%)p 0.39( 28.04%) 0.0000 -0.0164 0.8481 0.0096 0.1196 0.0000 0.0000 0.0410 0.5141 34. (0.00024) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0006 0.0013 0.9738 0.0000 0.0000 -0.0003 -0.2275 35. (0.00024) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 1.0000 0.0000 0.0000 36. (0.00008) RY*( 4) O 3 s( 27.85%)p 2.59( 72.15%) 37. (0.00273) BD*( 1)Cu 1 - C 2 ( 91.91%) 0.9587*Cu 1 s( 89.13%)p 0.10( 8.73%)d 0.02( 2.14%) 0.0000 0.9434 -0.0364 0.0000 0.0674 -0.0031 0.0000 0.0000 0.0000 0.0000 0.2874 -0.0133 0.0000 0.0000 0.0560 0.0058 0.0000 0.0000 0.0066 0.0007 0.1340 0.0138 ( 8.09%) -0.2845* C 2 s( 63.79%)p 0.57( 36.21%) -0.0001 0.7969 -0.0536 -0.1369 -0.0108 0.0000 0.0000 -0.5841 -0.0461 38. (0.03614) BD*( 1) C 2 - O 3 ( 72.21%) 0.8498* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9733 -0.0265 0.0000 0.0000 -0.2281 0.0062 ( 27.79%) -0.5271* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.9737 -0.0013 0.0000 0.0000 -0.2280 0.0003 39. (0.03614) BD*( 2) C 2 - O 3 ( 72.21%) 0.8498* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0272 0.0000 0.0000 ( 27.79%) -0.5271* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 40. (0.00805) BD*( 3) C 2 - O 3 ( 68.95%) 0.8304* C 2 s( 38.79%)p 1.58( 61.21%) 0.0000 0.5954 0.1828 0.1779 -0.0149 0.0000 0.0000 0.7591 -0.0634 ( 31.05%) -0.5572* O 3 s( 40.54%)p 1.47( 59.46%) 0.0000 0.6353 0.0418 -0.1758 0.0032 0.0000 0.0000 -0.7507 0.0136 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 ======================================================================================== 2. BD ( 1) C 2 - O 3 13.2 0.0 103.2 0.0 90.0 103.2 0.0 90.0 3. BD ( 2) C 2 - O 3 13.2 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. LP ( 1) O 3 -- -- 13.2 0.0 -- -- -- -- 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 / 33. RY*( 1) O 3 1.63 1.92 0.050 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.08 1.17 0.062 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.79 2.79 0.042 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 1.13 1.68 0.039 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 2.11 4.96 0.092 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 1.17 3.00 0.053 8. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.54 3.48 0.039 9. CR ( 1) C 2 / 33. RY*( 1) O 3 0.65 11.63 0.077 10. CR ( 1) O 3 / 29. RY*( 1) C 2 4.24 19.44 0.257 13. LP ( 3)Cu 1 / 32. RY*( 4) C 2 0.66 2.18 0.034 14. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 6.27 0.30 0.039 15. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 6.27 0.30 0.039 19. LP ( 1) O 3 / 29. RY*( 1) C 2 8.95 1.19 0.092 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.83 0.90 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99305 -0.78400 40(g),33(v) 2. BD ( 1) C 2 - O 3 1.99994 -0.71123 3. BD ( 2) C 2 - O 3 1.99994 -0.71123 4. BD ( 3) C 2 - O 3 1.99896 -1.49034 29(g),16(v) 5. CR ( 1)Cu 1 1.99885 -4.57859 40(v) 6. CR ( 2)Cu 1 1.99975 -3.09774 7. CR ( 3)Cu 1 1.99980 -3.09767 8. CR ( 4)Cu 1 1.99903 -3.09915 37(g),40(v) 9. CR ( 1) C 2 1.99969 -10.49072 33(v) 10. CR ( 1) O 3 1.99987 -19.25934 29(v) 11. LP ( 1)Cu 1 2.00000 -0.57008 12. LP ( 2)Cu 1 2.00000 -0.57008 13. LP ( 3)Cu 1 1.99855 -0.57673 32(v) 14. LP ( 4)Cu 1 1.96293 -0.57110 38(v) 15. LP ( 5)Cu 1 1.96293 -0.57110 39(v) 16. LP*( 6)Cu 1 0.00107 1.30053 17. LP*( 7)Cu 1 0.00030 0.39690 18. LP*( 8)Cu 1 0.00012 0.17656 19. LP ( 1) O 3 1.98838 -1.00250 29(v),37(v) 20. RY*( 1)Cu 1 0.00007 0.05982 21. RY*( 2)Cu 1 0.00007 0.05978 22. RY*( 3)Cu 1 0.00000 -0.11522 23. RY*( 4)Cu 1 0.00000 -0.03743 24. RY*( 5)Cu 1 0.00000 0.53056 25. RY*( 6)Cu 1 0.00000 0.46329 26. RY*( 7)Cu 1 0.00000 0.47769 27. RY*( 8)Cu 1 0.00000 0.53045 28. RY*( 9)Cu 1 0.00000 -0.12422 29. RY*( 1) C 2 0.00981 0.18467 30. RY*( 2) C 2 0.00089 0.10401 31. RY*( 3) C 2 0.00089 0.10400 32. RY*( 4) C 2 0.00064 1.60148 33. RY*( 1) O 3 0.00088 1.13630 34. RY*( 2) O 3 0.00024 0.48520 35. RY*( 3) O 3 0.00024 0.48520 36. RY*( 4) O 3 0.00008 0.80318 37. BD*( 1)Cu 1 - C 2 0.00273 -0.10063 38. BD*( 1) C 2 - O 3 0.03614 -0.26640 39. BD*( 2) C 2 - O 3 0.03614 -0.26640 40. BD*( 3) C 2 - O 3 0.00805 0.38107 ------------------------------- Total Lewis 41.90167 ( 99.7659%) Valence non-Lewis 0.08454 ( 0.2013%) Rydberg non-Lewis 0.01379 ( 0.0328%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 10 9 5 8 6 7 4 19 1 2 Sorting of NBOs: 3 13 14 15 12 11 38 39 28 22 Sorting of NBOs: 37 23 21 20 31 30 18 29 40 17 Sorting of NBOs: 25 26 34 35 27 24 36 33 16 32 Reordering of NBOs for storage: 10 9 5 8 6 7 4 19 1 2 Reordering of NBOs for storage: 3 13 14 15 12 11 38 39 37 18 Reordering of NBOs for storage: 40 17 16 28 22 23 21 20 31 30 Reordering of NBOs for storage: 29 25 26 34 35 27 24 36 33 32 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 07:59:32 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=1.91372935 R2=1.14913076 A1=179.97660762 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(1+)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm P op(Full,NBOread,SaveNBOs)\\Cu1CONBOTp1\\1,1\Cu,-0.1263970442,0.,-0.005 9265411\C,0.3108534243,0.,1.8571816307\O,0.5729510006,0.,2.9760231585\ \Version=IA64L-G03RevE.01\HF=-309.1707349\RMSD=3.102e-09\RMSF=3.538e-0 6\Thermal=0.\Dipole=-0.3413229,0.,-1.4550619\PG=C01 [X(C1Cu1O1)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 1 minutes 6.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 07:59:33 2008.