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/353048/Gau-8492.inp -scrdir=/scratch/batch/353048/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 8493. 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 26-May-2008 ****************************************** %chk=CuCO2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------- #p opt b3lyp/lanl2dz nosymm pop=(nboread,savenbos) -------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon May 26 17:42:43 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----- CuCO2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Cu 0 x4 y4 z4 C 0 x5 y5 z5 O 0 x6 y6 z6 Variables: x1 0.34535 y1 4.84525 z1 -3.44163 x2 -0.5089 y2 3.51454 z2 -2.27062 x3 -0.41933 y3 2.49388 z3 -1.59928 x4 2.25155 y4 5.93684 z4 -4.10154 x5 4.34623 y5 5.7528 z5 -3.97187 x6 5.11354 y6 5.04757 z6 -3.43618 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 63 12 16 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon May 26 17:42:45 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9677 estimate D2E/DX2 ! ! R2 R(1,4) 2.2936 estimate D2E/DX2 ! ! R3 R(2,3) 1.2249 estimate D2E/DX2 ! ! R4 R(4,5) 2.1067 estimate D2E/DX2 ! ! R5 R(5,6) 1.1718 estimate D2E/DX2 ! ! A1 A(2,1,4) 148.6381 estimate D2E/DX2 ! ! A2 A(1,2,3) 149.0838 estimate D2E/DX2 ! ! A3 A(1,4,5) 140.0891 estimate D2E/DX2 ! ! A4 A(4,5,6) 137.037 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -26.5984 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 17.1682 estimate D2E/DX2 ! ! D3 D(1,4,5,6) -5.7534 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:42:46 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 0.345354 4.845252 -3.441628 2 6 0 -0.508895 3.514543 -2.270620 3 8 0 -0.419330 2.493883 -1.599284 4 29 0 2.251549 5.936842 -4.101544 5 6 0 4.346227 5.752798 -3.971865 6 8 0 5.113544 5.047570 -3.436179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.967686 0.000000 3 O 3.083490 1.224933 0.000000 4 Cu 2.293608 4.103641 5.024825 0.000000 5 C 4.136638 5.610368 6.241811 2.106743 0.000000 6 O 4.772483 5.943107 6.364605 3.069940 1.171786 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 3.4640510 0.7448101 0.6135994 Leave Link 202 at Mon May 26 17:42:47 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 316.4876309341 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:42:48 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= 666 NPrTT= 4804 LenC2= 644 LenP2D= 3275. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:42:49 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:42:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -408.394468310218 Leave Link 401 at Mon May 26 17:42:50 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.093570278413 DIIS: error= 1.18D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.093570278413 IErMin= 1 ErrMin= 1.18D-01 ErrMax= 1.18D-01 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.02D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.032 Goal= None Shift= 0.000 GapD= 0.032 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.43D-01 MaxDP=3.48D+00 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -617.649633400138 Delta-E= 0.443936878275 Rises=F Damp=T DIIS: error= 3.22D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -618.093570278413 IErMin= 2 ErrMin= 3.22D-02 ErrMax= 3.22D-02 EMaxC= 1.00D-01 BMatC= 1.51D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 6.78D-01 WtEn= 3.22D-01 Coeff-Com: -0.413D-01 0.104D+01 Coeff-En: 0.673D+00 0.327D+00 Coeff: 0.189D+00 0.811D+00 Gap= -0.100 Goal= None Shift= 0.000 RMSDP=2.18D-02 MaxDP=4.29D-01 DE= 4.44D-01 OVMax= 9.45D-01 Cycle 3 Pass 1 IDiag 1: E= -617.789552282467 Delta-E= -0.139918882329 Rises=F Damp=F DIIS: error= 9.68D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -618.093570278413 IErMin= 2 ErrMin= 3.22D-02 ErrMax= 9.68D-02 EMaxC= 1.00D-01 BMatC= 1.17D+00 BMatP= 1.51D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.395D+00 0.282D+00 0.323D+00 Coeff: 0.395D+00 0.282D+00 0.323D+00 Gap= 0.438 Goal= None Shift= 0.000 RMSDP=3.53D-02 MaxDP=4.93D-01 DE=-1.40D-01 OVMax= 7.44D-01 Cycle 4 Pass 1 IDiag 1: E= -604.372809978183 Delta-E= 13.416742304284 Rises=F Damp=F DIIS: error= 4.12D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -618.093570278413 IErMin= 2 ErrMin= 3.22D-02 ErrMax= 4.12D-01 EMaxC= 1.00D-01 BMatC= 2.16D+01 BMatP= 1.51D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.573D+00 0.998D-02 0.310D+00 0.106D+00 Coeff: 0.573D+00 0.998D-02 0.310D+00 0.106D+00 Gap= -0.064 Goal= None Shift= 0.000 RMSDP=2.40D-02 MaxDP=4.10D-01 DE= 1.34D+01 OVMax= 8.07D-01 Cycle 5 Pass 1 IDiag 1: E= -614.879818401239 Delta-E= -10.507008423056 Rises=F Damp=F DIIS: error= 2.48D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -618.093570278413 IErMin= 2 ErrMin= 3.22D-02 ErrMax= 2.48D-01 EMaxC= 1.00D-01 BMatC= 8.04D+00 BMatP= 1.51D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.515D+00 0.510D-02 0.291D+00 0.504D-01 0.138D+00 Coeff: 0.515D+00 0.510D-02 0.291D+00 0.504D-01 0.138D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.96D-02 MaxDP=3.15D-01 DE=-1.05D+01 OVMax= 4.97D-01 Cycle 6 Pass 1 IDiag 1: E= -617.244689312198 Delta-E= -2.364870910959 Rises=F Damp=F DIIS: error= 1.61D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -618.093570278413 IErMin= 2 ErrMin= 3.22D-02 ErrMax= 1.61D-01 EMaxC= 1.00D-01 BMatC= 3.11D+00 BMatP= 1.51D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.412D+00 0.000D+00 0.234D+00 0.000D+00 0.119D+00 0.235D+00 Coeff: 0.412D+00 0.000D+00 0.234D+00 0.000D+00 0.119D+00 0.235D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.45D-02 MaxDP=2.65D-01 DE=-2.36D+00 OVMax= 3.47D-01 Cycle 7 Pass 1 IDiag 1: E= -618.845665579137 Delta-E= -1.600976266939 Rises=F Damp=F DIIS: error= 3.35D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.845665579137 IErMin= 2 ErrMin= 3.22D-02 ErrMax= 3.35D-02 EMaxC= 1.00D-01 BMatC= 9.83D-02 BMatP= 1.51D-01 IDIUse=3 WtCom= 6.65D-01 WtEn= 3.35D-01 Coeff-Com: -0.315D-02 0.266D+00 0.117D+00-0.270D-01-0.189D-01 0.108D+00 Coeff-Com: 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.182D-01 Coeff-En: 0.982D+00 Coeff: -0.210D-02 0.177D+00 0.779D-01-0.179D-01-0.126D-01 0.776D-01 Coeff: 0.700D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.97D-03 MaxDP=9.82D-02 DE=-1.60D+00 OVMax= 1.57D-01 Cycle 8 Pass 1 IDiag 1: E= -618.800288820113 Delta-E= 0.045376759024 Rises=F Damp=F DIIS: error= 3.15D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -618.845665579137 IErMin= 8 ErrMin= 3.15D-02 ErrMax= 3.15D-02 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 9.83D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.592D+00 0.408D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.592D+00 0.408D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=6.05D-03 MaxDP=6.30D-02 DE= 4.54D-02 OVMax= 1.52D-01 Cycle 9 Pass 1 IDiag 1: E= -618.811219765469 Delta-E= -0.010930945355 Rises=F Damp=F DIIS: error= 3.07D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -618.845665579137 IErMin= 9 ErrMin= 3.07D-02 ErrMax= 3.07D-02 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 9.83D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.489D+00 0.312D+00 0.199D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.489D+00 0.312D+00 0.199D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.05D-03 MaxDP=6.46D-02 DE=-1.09D-02 OVMax= 9.50D-02 Cycle 10 Pass 1 IDiag 1: E= -618.911139888392 Delta-E= -0.099920122924 Rises=F Damp=F DIIS: error= 6.39D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.911139888392 IErMin=10 ErrMin= 6.39D-03 ErrMax= 6.39D-03 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 9.83D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 Coeff-Com: -0.389D-01 0.341D-01-0.152D-01-0.855D-03-0.291D-02 0.429D-02 Coeff-Com: 0.225D+00 0.147D+00 0.240D-01 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.565D-02 0.000D+00 0.000D+00 0.994D+00 Coeff: -0.364D-01 0.320D-01-0.143D-01-0.801D-03-0.273D-02 0.401D-02 Coeff: 0.211D+00 0.137D+00 0.225D-01 0.648D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.06D-04 MaxDP=7.74D-03 DE=-9.99D-02 OVMax= 1.68D-02 Cycle 11 Pass 1 IDiag 1: E= -618.912577522148 Delta-E= -0.001437633756 Rises=F Damp=F DIIS: error= 4.18D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.912577522148 IErMin=11 ErrMin= 4.18D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: -0.260D-01 0.192D-01-0.658D-02-0.471D-03-0.373D-03 0.152D-02 Coeff-Com: 0.838D-01 0.355D-01 0.416D-01 0.325D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D-01 0.184D-01-0.630D-02-0.451D-03-0.357D-03 0.146D-02 Coeff: 0.803D-01 0.340D-01 0.398D-01 0.312D+00 0.546D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=2.52D-03 DE=-1.44D-03 OVMax= 6.85D-03 Cycle 12 Pass 1 IDiag 1: E= -618.913398246222 Delta-E= -0.000820724074 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.913398246222 IErMin=12 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 6.11D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: -0.197D-01 0.184D-01-0.152D-02-0.540D-04 0.325D-03-0.189D-03 Coeff-Com: 0.338D-01 0.118D-01 0.332D-01 0.570D-01 0.281D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.179D-01-0.148D-02-0.525D-04 0.316D-03-0.184D-03 Coeff: 0.329D-01 0.114D-01 0.323D-01 0.555D-01 0.273D+00 0.598D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.44D-05 MaxDP=8.52D-04 DE=-8.21D-04 OVMax= 2.58D-03 Cycle 13 Pass 1 IDiag 1: E= -618.913338812987 Delta-E= 0.000059433235 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -618.913398246222 IErMin=12 ErrMin= 2.72D-03 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 7.11D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.133D-01 0.141D-01-0.262D-03 0.228D-04 0.221D-03-0.509D-04 Coeff-Com: 0.275D-01 0.119D-01 0.210D-01-0.129D+00-0.386D+00-0.309D+00 Coeff-Com: 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.133D-01 0.141D-01-0.262D-03 0.228D-04 0.221D-03-0.509D-04 Coeff: 0.275D-01 0.119D-01 0.210D-01-0.129D+00-0.386D+00-0.309D+00 Coeff: 0.176D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=8.08D-04 DE= 5.94D-05 OVMax= 2.79D-03 Cycle 14 Pass 1 IDiag 1: E= -618.913548531973 Delta-E= -0.000209718986 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.913548531973 IErMin=14 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: -0.178D-02 0.107D-02-0.495D-03-0.663D-04 0.559D-05 0.369D-03 Coeff-Com: 0.184D-01 0.648D-02 0.788D-02-0.215D+00-0.885D+00-0.114D+01 Coeff-Com: 0.163D+01 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D-02 0.104D-02-0.483D-03-0.647D-04 0.546D-05 0.360D-03 Coeff: 0.180D-01 0.632D-02 0.769D-02-0.210D+00-0.864D+00-0.111D+01 Coeff: 0.159D+01 0.156D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=2.80D-03 DE=-2.10D-04 OVMax= 5.87D-03 Cycle 15 Pass 1 IDiag 1: E= -618.913919939613 Delta-E= -0.000371407641 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -618.913919939613 IErMin=15 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 4.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.534D-05 0.786D-04 0.200D-04-0.919D-05-0.139D-04 0.130D-03 Coeff-Com: 0.156D-03 0.126D-02-0.102D-02 0.130D-01 0.182D-01 0.104D+00 Coeff-Com: -0.153D+00 0.623D-01 0.955D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.533D-05 0.785D-04 0.200D-04-0.917D-05-0.139D-04 0.129D-03 Coeff: 0.155D-03 0.126D-02-0.101D-02 0.130D-01 0.182D-01 0.104D+00 Coeff: -0.153D+00 0.621D-01 0.955D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=2.44D-04 DE=-3.71D-04 OVMax= 8.96D-04 Cycle 16 Pass 1 IDiag 1: E= -618.913922617512 Delta-E= -0.000002677899 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -618.913922617512 IErMin=16 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-04-0.265D-04 0.156D-05 0.459D-06 0.131D-05-0.857D-05 Coeff-Com: -0.318D-03 0.465D-04 0.204D-04 0.108D-01 0.313D-01 0.492D-01 Coeff-Com: -0.676D-01-0.381D-01 0.166D+00 0.848D+00 Coeff: 0.301D-04-0.265D-04 0.156D-05 0.459D-06 0.131D-05-0.857D-05 Coeff: -0.318D-03 0.465D-04 0.204D-04 0.108D-01 0.313D-01 0.492D-01 Coeff: -0.676D-01-0.381D-01 0.166D+00 0.848D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=2.82D-05 DE=-2.68D-06 OVMax= 1.27D-04 Cycle 17 Pass 1 IDiag 1: E= -618.913922647806 Delta-E= -0.000000030294 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -618.913922647806 IErMin=17 ErrMin= 9.46D-06 ErrMax= 9.46D-06 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-05 0.569D-05 0.174D-05-0.588D-06-0.345D-06-0.126D-05 Coeff-Com: -0.147D-03-0.560D-05-0.141D-04 0.208D-02 0.855D-02 0.745D-02 Coeff-Com: -0.681D-02-0.184D-01-0.247D-01 0.186D+00 0.846D+00 Coeff: -0.372D-05 0.569D-05 0.174D-05-0.588D-06-0.345D-06-0.126D-05 Coeff: -0.147D-03-0.560D-05-0.141D-04 0.208D-02 0.855D-02 0.745D-02 Coeff: -0.681D-02-0.184D-01-0.247D-01 0.186D+00 0.846D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.09D-05 DE=-3.03D-08 OVMax= 5.74D-05 Cycle 18 Pass 1 IDiag 1: E= -618.913922655596 Delta-E= -0.000000007790 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -618.913922655596 IErMin=18 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 8.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-06-0.361D-06-0.156D-06-0.579D-07-0.134D-06-0.454D-07 Coeff-Com: 0.108D-04-0.636D-05 0.399D-05-0.366D-03-0.951D-03-0.176D-02 Coeff-Com: 0.165D-02 0.159D-02-0.584D-02-0.250D-01 0.596D-01 0.971D+00 Coeff: -0.178D-06-0.361D-06-0.156D-06-0.579D-07-0.134D-06-0.454D-07 Coeff: 0.108D-04-0.636D-05 0.399D-05-0.366D-03-0.951D-03-0.176D-02 Coeff: 0.165D-02 0.159D-02-0.584D-02-0.250D-01 0.596D-01 0.971D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=2.37D-06 DE=-7.79D-09 OVMax= 4.84D-06 Cycle 19 Pass 1 IDiag 1: E= -618.913922655820 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -618.913922655820 IErMin=19 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-07-0.200D-06-0.392D-07-0.103D-08-0.266D-07-0.322D-07 Coeff-Com: 0.928D-05-0.147D-05 0.311D-06-0.106D-03-0.419D-03-0.568D-03 Coeff-Com: 0.434D-03 0.892D-03-0.141D-03-0.950D-02-0.108D-01 0.147D+00 Coeff-Com: 0.873D+00 Coeff: -0.428D-07-0.200D-06-0.392D-07-0.103D-08-0.266D-07-0.322D-07 Coeff: 0.928D-05-0.147D-05 0.311D-06-0.106D-03-0.419D-03-0.568D-03 Coeff: 0.434D-03 0.892D-03-0.141D-03-0.950D-02-0.108D-01 0.147D+00 Coeff: 0.873D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=3.83D-07 DE=-2.23D-10 OVMax= 8.39D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -618.913922655823 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -618.913922655823 IErMin=20 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 3.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-07 0.329D-07-0.264D-07-0.148D-08-0.642D-09 0.143D-07 Coeff-Com: 0.606D-06 0.230D-06-0.325D-06 0.877D-05 0.456D-05 0.393D-04 Coeff-Com: -0.112D-03 0.731D-04 0.329D-03-0.463D-03-0.573D-02-0.259D-01 Coeff-Com: 0.149D+00 0.883D+00 Coeff: -0.302D-07 0.329D-07-0.264D-07-0.148D-08-0.642D-09 0.143D-07 Coeff: 0.606D-06 0.230D-06-0.325D-06 0.877D-05 0.456D-05 0.393D-04 Coeff: -0.112D-03 0.731D-04 0.329D-03-0.463D-03-0.573D-02-0.259D-01 Coeff: 0.149D+00 0.883D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=6.64D-08 DE=-3.41D-12 OVMax= 2.44D-07 SCF Done: E(RB+HF-LYP) = -618.913922656 A.U. after 20 cycles Convg = 0.6294D-08 -V/T = 2.2903 S**2 = 0.0000 KE= 4.796830406526D+02 PE=-2.124408632566D+03 EE= 7.093240383236D+02 Leave Link 502 at Mon May 26 17:42:56 2008, MaxMem= 1468006400 cpu: 21.5 (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 -- -19.27051 -19.26950 -10.36107 -10.35214 -4.32571 Alpha occ. eigenvalues -- -4.30332 -2.83887 -2.82939 -2.82839 -2.81481 Alpha occ. eigenvalues -- -2.80825 -2.80720 -1.18670 -1.15448 -0.59032 Alpha occ. eigenvalues -- -0.58204 -0.48585 -0.48056 -0.47485 -0.46530 Alpha occ. eigenvalues -- -0.45099 -0.43449 -0.31630 -0.31011 -0.30186 Alpha occ. eigenvalues -- -0.30007 -0.29833 -0.28086 -0.27989 -0.27474 Alpha occ. eigenvalues -- -0.27372 -0.26800 -0.20317 Alpha virt. eigenvalues -- -0.10109 -0.09772 -0.08098 -0.07785 -0.01554 Alpha virt. eigenvalues -- -0.00638 -0.00567 0.02563 0.03957 0.04279 Alpha virt. eigenvalues -- 0.06393 0.07869 0.07996 0.08707 0.14095 Alpha virt. eigenvalues -- 0.16388 0.16888 0.23091 0.28778 0.31359 Alpha virt. eigenvalues -- 0.34742 0.35146 0.37243 0.47015 0.54726 Alpha virt. eigenvalues -- 0.62271 0.63813 0.64447 0.65719 0.66710 Alpha virt. eigenvalues -- 0.69816 0.70072 0.74474 0.74979 0.81908 Alpha virt. eigenvalues -- 0.84009 0.84850 0.88088 0.91793 0.92550 Alpha virt. eigenvalues -- 1.03317 1.07788 1.23764 1.63629 1.71648 Alpha virt. eigenvalues -- 2.77327 3.73189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.528945 0.183942 -0.006663 0.280114 0.001239 -0.004593 2 C 0.183942 5.192558 0.525186 0.003800 -0.000107 -0.000013 3 O -0.006663 0.525186 7.604558 -0.002457 -0.000004 0.000000 4 Cu 0.280114 0.003800 -0.002457 18.556733 0.166827 -0.010371 5 C 0.001239 -0.000107 -0.000004 0.166827 5.189932 0.564852 6 O -0.004593 -0.000013 0.000000 -0.010371 0.564852 7.523769 Mulliken atomic charges: 1 1 Cu 0.017016 2 C 0.094634 3 O -0.120620 4 Cu 0.005354 5 C 0.077261 6 O -0.073644 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.017016 2 C 0.094634 3 O -0.120620 4 Cu 0.005354 5 C 0.077261 6 O -0.073644 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 10284.1719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3860 Y= 0.7433 Z= -0.4736 Tot= 0.9622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4969 YY= -42.9747 ZZ= -45.9534 XY= 1.2874 XZ= -0.6843 YZ= -2.7803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6886 YY= 2.8337 ZZ= -0.1451 XY= 1.2874 XZ= -0.6843 YZ= -2.7803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -255.0513 YYY= -670.6704 ZZZ= 476.3721 XYY= -53.9014 XXY= -221.5166 XXZ= 152.0341 XZZ= -68.6174 YZZ= -223.7931 YYZ= 144.6058 XYZ= -15.4738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2050.2496 YYYY= -7041.7938 ZZZZ= -3472.4454 XXXY= -1373.1050 XXXZ= 943.1317 YYYX= -1120.9325 YYYZ= 2374.7930 ZZZX= 865.6650 ZZZY= 2448.2450 XXYY= -1379.7076 XXZZ= -822.3855 YYZZ= -1727.5654 XXYZ= 734.0727 YYXZ= 168.3724 ZZXY= -355.4884 N-N= 3.164876309341D+02 E-N=-2.124408633434D+03 KE= 4.796830406526D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 26 17:42:57 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: CuCO2 Storage needed: 19574 in NPA, 25898 in NBO (1468006184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99701 -4.28313 2 Cu 1 S Val( 4S) 0.91141 0.00352 3 Cu 1 S Ryd( 5S) 0.00182 0.94522 4 Cu 1 px Cor( 3p) 1.99932 -2.82804 5 Cu 1 px Val( 4p) 0.09798 0.28971 6 Cu 1 px Ryd( 5p) 0.00045 0.28991 7 Cu 1 py Cor( 3p) 1.99917 -2.83103 8 Cu 1 py Val( 4p) 0.07131 0.15085 9 Cu 1 py Ryd( 5p) 0.00044 0.38272 10 Cu 1 pz Cor( 3p) 1.99938 -2.82982 11 Cu 1 pz Val( 4p) 0.04969 0.09765 12 Cu 1 pz Ryd( 5p) 0.00035 0.35101 13 Cu 1 dxy Val( 3d) 1.97152 -0.30225 14 Cu 1 dxy Ryd( 4d) 0.00032 1.09120 15 Cu 1 dxz Val( 3d) 1.98007 -0.30085 16 Cu 1 dxz Ryd( 4d) 0.00021 0.98998 17 Cu 1 dyz Val( 3d) 1.94947 -0.30013 18 Cu 1 dyz Ryd( 4d) 0.00030 1.05464 19 Cu 1 dx2y2 Val( 3d) 1.94806 -0.29854 20 Cu 1 dx2y2 Ryd( 4d) 0.00009 1.04248 21 Cu 1 dz2 Val( 3d) 1.95292 -0.29839 22 Cu 1 dz2 Ryd( 4d) 0.00010 0.92960 23 C 2 S Cor( 1S) 1.99965 -10.26068 24 C 2 S Val( 2S) 1.53317 -0.48776 25 C 2 S Ryd( 3S) 0.02328 0.89455 26 C 2 px Val( 2p) 0.63027 -0.17758 27 C 2 px Ryd( 3p) 0.00334 0.54784 28 C 2 py Val( 2p) 0.75368 -0.09016 29 C 2 py Ryd( 3p) 0.01010 0.57171 30 C 2 pz Val( 2p) 0.64624 -0.13924 31 C 2 pz Ryd( 3p) 0.00608 0.49465 32 O 3 S Cor( 1S) 1.99989 -19.04878 33 O 3 S Val( 2S) 1.77367 -1.03171 34 O 3 S Ryd( 3S) 0.00241 1.68671 35 O 3 px Val( 2p) 1.54971 -0.36421 36 O 3 px Ryd( 3p) 0.00121 0.72743 37 O 3 py Val( 2p) 1.57665 -0.40470 38 O 3 py Ryd( 3p) 0.00070 0.64136 39 O 3 pz Val( 2p) 1.54526 -0.38116 40 O 3 pz Ryd( 3p) 0.00047 0.67367 41 Cu 4 S Cor( 3S) 1.99730 -4.26576 42 Cu 4 S Val( 4S) 0.95402 -0.00925 43 Cu 4 S Ryd( 5S) 0.00214 0.59215 44 Cu 4 px Cor( 3p) 1.99876 -2.81061 45 Cu 4 px Val( 4p) 0.14128 0.37827 46 Cu 4 px Ryd( 5p) 0.00065 0.51568 47 Cu 4 py Cor( 3p) 1.99963 -2.80710 48 Cu 4 py Val( 4p) 0.01768 0.13572 49 Cu 4 py Ryd( 5p) 0.00055 0.23703 50 Cu 4 pz Cor( 3p) 1.99974 -2.80691 51 Cu 4 pz Val( 4p) 0.01028 0.07690 52 Cu 4 pz Ryd( 5p) 0.00034 0.15457 53 Cu 4 dxy Val( 3d) 1.95127 -0.28072 54 Cu 4 dxy Ryd( 4d) 0.00013 1.11273 55 Cu 4 dxz Val( 3d) 1.95465 -0.27992 56 Cu 4 dxz Ryd( 4d) 0.00005 0.99498 57 Cu 4 dyz Val( 3d) 1.99711 -0.27910 58 Cu 4 dyz Ryd( 4d) 0.00008 0.88954 59 Cu 4 dx2y2 Val( 3d) 1.95929 -0.28150 60 Cu 4 dx2y2 Ryd( 4d) 0.00038 1.10203 61 Cu 4 dz2 Val( 3d) 1.98477 -0.27968 62 Cu 4 dz2 Ryd( 4d) 0.00019 0.95464 63 C 5 S Cor( 1S) 1.99971 -10.24082 64 C 5 S Val( 2S) 1.54502 -0.46650 65 C 5 S Ryd( 3S) 0.02339 0.78001 66 C 5 px Val( 2p) 0.71700 -0.10162 67 C 5 px Ryd( 3p) 0.01119 0.60972 68 C 5 py Val( 2p) 0.68223 -0.10493 69 C 5 py Ryd( 3p) 0.00594 0.41730 70 C 5 pz Val( 2p) 0.61526 -0.12706 71 C 5 pz Ryd( 3p) 0.00393 0.35790 72 O 6 S Cor( 1S) 1.99987 -19.02631 73 O 6 S Val( 2S) 1.74821 -1.03329 74 O 6 S Ryd( 3S) 0.00318 1.64121 75 O 6 px Val( 2p) 1.58574 -0.39962 76 O 6 px Ryd( 3p) 0.00099 0.68138 77 O 6 py Val( 2p) 1.56300 -0.39450 78 O 6 py Ryd( 3p) 0.00122 0.65485 79 O 6 pz Val( 2p) 1.53586 -0.38327 80 O 6 pz Ryd( 3p) 0.00079 0.66061 [ 20 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 2 low occupancy (<1.9990e) core orbitals found on Cu 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.06859 17.99489 10.93243 0.00409 28.93141 C 2 0.39420 1.99965 3.56336 0.04280 5.60580 O 3 -0.44997 1.99989 6.44529 0.00479 8.44997 Cu 4 0.02973 17.99543 10.97034 0.00450 28.97027 C 5 0.39632 1.99971 3.55951 0.04445 5.60368 O 6 -0.43886 1.99987 6.43280 0.00619 8.43886 ======================================================================= * Total * 0.00000 43.98945 41.90374 0.10681 86.00000 Natural Population -------------------------------------------------------- Effective Core 20.00000 Core 23.98945 ( 99.9560% of 24) Valence 41.90374 ( 99.7708% of 42) Natural Minimal Basis 85.89319 ( 99.8758% of 86) Natural Rydberg Basis 0.10681 ( 0.1242% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.91)3d( 9.80)4p( 0.22) C 2 [core]2S( 1.53)2p( 2.03)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.77)2p( 4.67) Cu 4 [core]4S( 0.95)3d( 9.85)4p( 0.17) C 5 [core]2S( 1.55)2p( 2.01)3S( 0.02)3p( 0.02) O 6 [core]2S( 1.75)2p( 4.68) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cu 0.0000 0.5787 0.1013 0.7699 0.1043 0.0298 2. C 0.5787 0.0000 2.1684 0.1134 0.0151 0.0047 3. O 0.1013 2.1684 0.0000 0.0323 0.0043 0.0013 4. Cu 0.7699 0.1134 0.0323 0.0000 0.4602 0.0787 5. C 0.1043 0.0151 0.0043 0.4602 0.0000 2.2080 6. O 0.0298 0.0047 0.0013 0.0787 2.2080 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.5840 2. C 2.8803 3. O 2.3076 4. Cu 1.4544 5. C 2.7920 6. O 2.3225 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cu 0.0000 0.5478 -0.0088 0.7649 0.0158 -0.0017 2. C 0.5478 0.0000 1.2507 0.0131 0.0002 0.0000 3. O -0.0088 1.2507 0.0000 -0.0006 0.0000 0.0000 4. Cu 0.7649 0.0131 -0.0006 0.0000 0.4580 -0.0083 5. C 0.0158 0.0002 0.0000 0.4580 0.0000 1.3206 6. O -0.0017 0.0000 0.0000 -0.0083 1.3206 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 1.3181 2. C 1.8118 3. O 1.2414 4. Cu 1.2271 5. C 1.7946 6. O 1.3106 MO bond order: Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cu 0.0000 0.3253 -0.0094 0.6334 -0.4166 0.1857 2. C 0.3253 0.0000 2.6236 -0.1002 -0.0185 0.0046 3. O -0.0094 2.6236 0.0000 0.0275 0.0655 -0.0315 4. Cu 0.6334 -0.1002 0.0275 0.0000 0.7110 -0.0680 5. C -0.4166 -0.0185 0.0655 0.7110 0.0000 2.5112 6. O 0.1857 0.0046 -0.0315 -0.0680 2.5112 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7184 2. C 2.8348 3. O 2.6758 4. Cu 1.2037 5. C 2.8527 6. O 2.6020 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 84.11502 1.88498 12 8 0 13 1 6 0.77 2(2) 1.90 84.11502 1.88498 12 8 0 13 1 6 0.77 3(1) 1.80 84.29797 1.70203 12 6 0 15 1 3 0.77 4(2) 1.80 84.29797 1.70203 12 6 0 15 1 3 0.77 5(1) 1.70 85.10802 0.89198 12 7 0 14 0 3 0.58 6(2) 1.70 85.10802 0.89198 12 7 0 14 0 3 0.58 7(1) 1.60 85.10802 0.89198 12 7 0 14 0 3 0.58 8(2) 1.60 85.10802 0.89198 12 7 0 14 0 3 0.58 9(1) 1.50 83.22889 2.77111 12 3 0 18 0 7 1.21 10(2) 1.50 83.22889 2.77111 12 3 0 18 0 7 1.21 11(1) 1.70 85.10802 0.89198 12 7 0 14 0 3 0.58 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 2 low occupancy (<1.9990e) core orbitals found on Cu 4 -------------------------------------------------------- Effective Core 20.00000 Core 23.98945 ( 99.956% of 24) Valence Lewis 41.11857 ( 97.901% of 42) ================== ============================ Total Lewis 85.10802 ( 98.963% of 86) ----------------------------------------------------- Valence non-Lewis 0.84738 ( 0.985% of 86) Rydberg non-Lewis 0.04460 ( 0.052% of 86) ================== ============================ Total non-Lewis 0.89198 ( 1.037% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.78865) BD ( 1)Cu 1 -Cu 4 ( 48.79%) 0.6985*Cu 1 s( 85.20%)p 0.15( 12.66%)d 0.03( 2.14%) 0.0014 0.9230 -0.0133 0.0016 0.2766 -0.0101 0.0036 0.1780 0.0048 -0.0028 -0.1348 -0.0064 0.0913 0.0048 -0.0705 -0.0015 -0.0881 -0.0066 -0.0042 -0.0012 -0.0149 -0.0021 ( 51.21%) 0.7156*Cu 4 s( 89.02%)p 0.10( 8.91%)d 0.02( 2.07%) 0.0021 0.9434 -0.0135 -0.0042 -0.2676 -0.0042 0.0002 -0.1128 0.0134 -0.0002 0.0669 -0.0083 0.0454 0.0017 -0.0223 -0.0008 -0.0164 -0.0029 0.1092 0.0052 -0.0767 -0.0045 2. (1.99892) BD ( 1) C 2 - O 3 ( 25.29%) 0.5028* C 2 s( 1.92%)p51.16( 98.08%) 0.0000 0.1331 0.0383 0.5678 -0.0071 0.2885 0.0152 0.7578 -0.0260 ( 74.71%) 0.8644* O 3 s( 2.37%)p41.24( 97.63%) 0.0000 0.1536 0.0088 0.5370 0.0002 0.6422 -0.0043 0.5248 0.0026 3. (1.99800) BD ( 2) C 2 - O 3 ( 26.31%) 0.5130* C 2 s( 7.38%)p12.55( 92.62%) -0.0001 -0.2604 -0.0774 -0.6247 0.0083 0.6817 -0.0519 0.2602 0.0249 ( 73.69%) 0.8584* O 3 s( 10.86%)p 8.21( 89.14%) 0.0000 -0.3290 -0.0184 -0.5593 -0.0013 -0.0720 0.0094 0.7571 -0.0059 4. (1.99213) BD ( 3) C 2 - O 3 ( 28.24%) 0.5314* C 2 s( 16.31%)p 5.13( 83.69%) 0.0003 0.3736 0.1533 -0.5336 0.0069 -0.5233 0.0533 0.5234 -0.0380 ( 71.76%) 0.8471* O 3 s( 23.00%)p 3.35( 77.00%) 0.0000 0.4788 0.0268 -0.6300 0.0033 0.5765 -0.0115 -0.2016 0.0066 5. (1.99966) BD ( 1) C 5 - O 6 ( 25.25%) 0.5025* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0020 0.0011 0.0112 -0.0005 0.6027 -0.0125 0.7976 -0.0175 ( 74.75%) 0.8646* O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0060 0.0003 0.0011 0.0001 0.6121 0.0010 0.7907 0.0018 6. (1.99787) BD ( 2) C 5 - O 6 ( 26.92%) 0.5189* C 5 s( 11.87%)p 7.43( 88.13%) -0.0001 -0.3314 -0.0942 0.1764 0.0495 0.7326 -0.0428 -0.5551 0.0323 ( 73.08%) 0.8549* O 6 s( 18.79%)p 4.32( 81.21%) 0.0000 -0.4327 -0.0260 0.8965 -0.0101 0.0723 0.0123 -0.0539 -0.0094 7. (1.99314) BD ( 3) C 5 - O 6 ( 27.56%) 0.5250* C 5 s( 14.55%)p 5.87( 85.45%) 0.0001 0.3522 0.1466 0.9220 -0.0480 -0.0312 0.0241 0.0095 -0.0185 ( 72.44%) 0.8511* O 6 s( 22.21%)p 3.50( 77.79%) 0.0000 0.4704 0.0279 0.1407 0.0102 0.6865 -0.0108 -0.5353 0.0083 8. (1.99704) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0014 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 9. (1.99936) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0015 0.0000 -1.0000 0.0005 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0005 0.0000 -0.0004 0.0000 0.0000 0.0000 10. (1.99913) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0032 -0.0001 0.0000 0.0010 0.0000 -1.0000 0.0006 0.0000 0.0000 -0.0005 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0012 0.0000 -0.0012 0.0000 -0.0001 0.0000 11. (1.99934) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0025 0.0000 0.0000 0.0008 0.0000 0.0000 0.0005 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0010 0.0000 -0.0006 0.0000 0.0006 0.0000 12. (1.99964) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 -0.0001 0.0001 0.0000 0.0005 0.0000 -0.0003 0.0000 13. (1.99989) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 14. (1.99733) CR ( 1)Cu 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0020 0.0000 0.0000 0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 15. (1.99878) CR ( 2)Cu 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0039 -0.0001 1.0000 -0.0012 0.0000 0.0000 -0.0005 0.0001 0.0000 0.0003 0.0000 -0.0010 0.0000 0.0007 0.0000 -0.0001 0.0000 0.0012 0.0000 -0.0007 0.0000 16. (1.99962) CR ( 3)Cu 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 17. (1.99974) CR ( 4)Cu 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 18. (1.99971) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 19. (1.99987) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 20. (1.99947) LP ( 1)Cu 1 s( 0.48%)p 0.05( 0.02%)d99.99( 99.49%) 0.0000 0.0687 0.0100 0.0000 -0.0056 0.0070 -0.0001 -0.0095 0.0010 0.0001 0.0078 0.0022 -0.2675 -0.0014 -0.3538 0.0046 0.6832 -0.0025 -0.5658 0.0026 0.1060 0.0004 21. (1.99868) LP ( 2)Cu 1 s( 0.02%)p 0.24( 0.00%)d99.99( 99.98%) 0.0000 0.0125 0.0017 0.0000 -0.0025 -0.0018 0.0001 -0.0014 0.0033 0.0000 0.0030 0.0025 -0.7040 0.0038 -0.3125 0.0022 -0.2714 0.0021 0.0955 -0.0002 -0.5690 0.0042 22. (1.99562) LP ( 3)Cu 1 s( 2.31%)p 0.07( 0.15%)d42.19( 97.53%) 0.0001 0.1507 0.0202 -0.0002 -0.0210 0.0023 -0.0001 -0.0260 0.0007 0.0000 0.0205 -0.0009 -0.4912 -0.0032 0.8154 0.0004 0.2515 0.0040 0.0556 -0.0008 0.0528 0.0007 23. (1.93299) LP ( 4)Cu 1 s( 0.07%)p 0.61( 0.04%)d99.99( 99.89%) 0.0002 0.0251 0.0053 -0.0002 0.0006 0.0016 -0.0006 0.0128 -0.0019 -0.0003 0.0149 -0.0029 -0.3809 -0.0023 -0.3039 -0.0004 -0.0319 0.0004 0.4721 0.0010 0.7332 0.0018 24. (1.91921) LP ( 5)Cu 1 s( 0.14%)p 0.41( 0.06%)d99.99( 99.81%) 0.0001 0.0370 0.0002 -0.0005 -0.0217 -0.0032 -0.0013 -0.0027 -0.0059 0.0011 0.0019 0.0050 0.1857 0.0025 -0.1092 -0.0012 0.6190 0.0011 0.6666 0.0037 -0.3523 -0.0023 25. (0.13735) LP*( 6)Cu 1 s( 11.08%)p 7.93( 87.90%)d 0.09( 1.02%) 0.0000 0.3314 0.0321 0.0000 -0.5385 -0.0113 0.0000 -0.5860 -0.0158 0.0000 0.4951 0.0107 0.0579 0.0090 -0.0524 -0.0078 -0.0622 -0.0062 -0.0073 -0.0012 -0.0006 0.0002 26. (0.00957) LP*( 7)Cu 1 s( 0.81%)p99.99( 98.61%)d 0.71( 0.58%) 0.0000 0.0877 -0.0211 0.0000 -0.7832 0.0319 0.0000 0.5490 -0.0201 0.0000 -0.2643 0.0077 0.0050 0.0436 -0.0030 -0.0319 -0.0155 -0.0335 -0.0134 -0.0350 0.0030 0.0092 27. (0.00776) LP*( 8)Cu 1 s( 0.08%)p99.99( 99.64%)d 3.37( 0.28%) 0.0000 0.0253 0.0133 0.0000 -0.1181 -0.0031 0.0000 -0.5629 0.0158 0.0000 -0.8140 0.0527 -0.0058 -0.0328 -0.0088 -0.0338 -0.0054 0.0008 0.0072 0.0083 0.0140 0.0087 28. (1.80842) LP ( 1) C 2 s( 76.75%)p 0.30( 23.25%) -0.0007 0.8755 -0.0320 -0.0450 -0.0046 0.3954 0.0259 -0.2702 -0.0202 29. (1.98523) LP ( 1) O 3 s( 63.88%)p 0.57( 36.12%) -0.0002 0.7990 -0.0178 0.0440 0.0007 -0.4990 -0.0089 0.3320 0.0059 30. (1.99939) LP ( 1)Cu 4 s( 0.82%)p 0.03( 0.02%)d99.99( 99.15%) -0.0001 0.0891 0.0164 0.0001 0.0114 -0.0043 0.0000 -0.0015 -0.0087 0.0000 0.0018 0.0045 -0.1443 -0.0012 0.0953 0.0006 0.7391 -0.0027 -0.1039 -0.0024 0.6361 -0.0007 31. (1.99691) LP ( 2)Cu 4 s( 0.01%)p 0.39( 0.00%)d99.99( 99.99%) 0.0000 0.0100 0.0012 0.0000 0.0020 0.0000 -0.0001 -0.0004 -0.0021 -0.0001 0.0002 -0.0055 -0.0158 -0.0003 0.0478 -0.0006 -0.5855 0.0025 0.3564 -0.0019 0.7263 -0.0029 32. (1.99369) LP ( 3)Cu 4 s( 1.68%)p 0.05( 0.08%)d58.55( 98.24%) 0.0001 0.1279 0.0208 -0.0001 0.0275 -0.0041 0.0001 -0.0009 -0.0004 0.0000 0.0008 0.0012 -0.3898 -0.0005 0.2864 0.0002 -0.3259 0.0020 -0.7953 -0.0020 0.0984 0.0030 33. (1.95578) LP ( 4)Cu 4 s( 0.01%)p 1.00( 0.02%)d99.99( 99.97%) 0.0000 0.0094 0.0017 0.0001 -0.0015 0.0001 0.0002 -0.0088 0.0012 0.0002 -0.0123 0.0022 -0.5545 -0.0005 -0.8311 -0.0006 -0.0268 -0.0002 -0.0117 0.0000 0.0267 0.0006 34. (1.93624) LP ( 5)Cu 4 s( 0.11%)p 0.76( 0.09%)d99.99( 99.80%) 0.0003 0.0336 0.0010 0.0016 0.0255 0.0092 0.0000 0.0095 0.0010 0.0000 -0.0060 -0.0006 0.7191 0.0031 -0.4639 -0.0020 -0.0607 -0.0013 -0.4608 -0.0004 0.2228 -0.0005 35. (0.10447) LP*( 6)Cu 4 s( 7.39%)p12.44( 91.91%)d 0.09( 0.70%) 0.0000 0.2687 0.0409 0.0000 0.9564 0.0244 0.0000 0.0555 -0.0046 0.0000 -0.0255 0.0032 0.0054 -0.0014 -0.0047 0.0010 -0.0014 0.0035 0.0683 0.0214 -0.0407 -0.0107 36. (0.00731) LP*( 7)Cu 4 s( 1.51%)p65.03( 98.13%)d 0.24( 0.36%) 0.0000 0.1043 -0.0649 0.0000 -0.0880 0.0077 0.0000 0.6861 0.0056 0.0000 -0.7088 0.0171 -0.0026 -0.0017 0.0057 0.0073 0.0001 0.0136 0.0128 0.0477 -0.0071 -0.0283 37. (0.00492) LP*( 8)Cu 4 s( 0.09%)p99.99( 99.74%)d 1.78( 0.16%) 0.0000 0.0267 -0.0145 0.0000 -0.0306 0.0194 0.0000 0.7106 -0.0544 0.0000 0.6954 -0.0681 -0.0091 -0.0096 -0.0117 -0.0126 -0.0008 -0.0099 0.0028 0.0227 -0.0020 0.0232 38. (1.84433) LP ( 1) C 5 s( 75.87%)p 0.32( 24.13%) -0.0002 0.8705 -0.0310 -0.3169 -0.0182 0.2995 0.0211 -0.2240 -0.0148 39. (1.98424) LP ( 1) O 6 s( 59.13%)p 0.69( 40.87%) -0.0003 0.7686 -0.0225 0.4191 0.0072 -0.3847 -0.0066 0.2914 0.0050 40. (0.00079) RY*( 1)Cu 1 s( 57.16%)p 0.64( 36.56%)d 0.11( 6.28%) 0.0000 0.0006 0.7561 0.0000 0.0054 -0.1774 0.0000 0.0489 -0.4829 0.0000 -0.0098 0.3138 0.0102 -0.0749 -0.0070 0.0801 -0.0109 0.2034 -0.0030 0.0949 -0.0024 -0.0084 41. (0.00047) RY*( 2)Cu 1 s( 0.96%)p16.12( 15.44%)d87.30( 83.60%) 0.0000 -0.0185 0.0961 0.0000 0.0428 -0.3823 0.0000 -0.0134 -0.0548 0.0000 0.0023 0.0568 -0.0057 0.5833 0.0034 -0.4555 0.0037 -0.5275 -0.0025 0.0263 0.0033 -0.0965 42. (0.00022) RY*( 3)Cu 1 s( 20.19%)p 3.63( 73.35%)d 0.32( 6.46%) 0.0000 0.0003 0.4493 0.0000 -0.0406 -0.3358 0.0000 0.0201 0.6058 0.0000 -0.0252 -0.5011 0.0082 0.0049 -0.0063 0.1160 -0.0012 0.1402 0.0017 0.1127 -0.0021 -0.1365 43. (0.00011) RY*( 4)Cu 1 s( 0.01%)p99.99( 95.15%)d99.99( 4.84%) 0.0000 0.0017 0.0099 0.0000 -0.0026 -0.0269 0.0000 0.0295 0.5673 0.0000 0.0319 0.7919 0.0022 0.0729 0.0017 0.1530 -0.0016 0.0206 0.0018 -0.0010 0.0046 -0.1388 44. (0.00008) RY*( 5)Cu 1 s( 2.14%)p20.23( 43.24%)d25.56( 54.62%) 45. (0.00002) RY*( 6)Cu 1 s( 3.92%)p 1.01( 3.97%)d23.51( 92.11%) 46. (0.00002) RY*( 7)Cu 1 s( 11.29%)p 1.53( 17.28%)d 6.33( 71.43%) 47. (0.00002) RY*( 8)Cu 1 s( 4.12%)p 2.81( 11.57%)d20.48( 84.32%) 48. (0.00000) RY*( 9)Cu 1 s( 0.02%)p99.99( 4.37%)d99.99( 95.61%) 49. (0.01244) RY*( 1) C 2 s( 28.75%)p 2.48( 71.25%) 0.0000 -0.0882 0.5289 -0.0036 0.2097 0.1179 0.6369 -0.0811 -0.4924 50. (0.00341) RY*( 2) C 2 s( 1.57%)p62.80( 98.43%) 0.0000 -0.0237 0.1229 -0.0134 -0.9674 0.0261 0.2171 -0.0149 0.0139 51. (0.00127) RY*( 3) C 2 s( 0.17%)p99.99( 99.83%) 0.0000 0.0005 0.0411 0.0034 0.1412 0.0153 0.5520 0.0079 0.8206 52. (0.00038) RY*( 4) C 2 s( 67.16%)p 0.49( 32.84%) 0.0000 -0.0060 0.8195 0.0166 0.0023 0.0835 -0.4859 -0.0651 0.2844 53. (0.00135) RY*( 1) O 3 s( 8.99%)p10.12( 91.01%) 0.0000 -0.0063 0.2998 0.0018 0.9356 -0.0118 -0.1697 0.0079 -0.0755 54. (0.00035) RY*( 2) O 3 s( 1.37%)p72.06( 98.63%) 0.0000 -0.0007 0.1170 0.0004 -0.2003 -0.0039 -0.5362 0.0024 -0.8116 55. (0.00015) RY*( 3) O 3 s( 38.93%)p 1.57( 61.07%) 0.0000 -0.0170 0.6237 0.0006 -0.2565 -0.0237 -0.5356 0.0160 0.5072 56. (0.00006) RY*( 4) O 3 s( 50.61%)p 0.98( 49.39%) 57. (0.00077) RY*( 1)Cu 4 s( 47.64%)p 0.89( 42.17%)d 0.21( 10.19%) 0.0000 -0.0024 0.6902 0.0000 -0.0532 0.6437 0.0000 0.0139 -0.0364 0.0000 -0.0193 0.0510 0.0011 0.1929 0.0006 -0.1167 -0.0020 -0.0048 0.0110 0.1857 -0.0077 -0.1278 58. (0.00041) RY*( 2)Cu 4 s( 7.17%)p 4.01( 28.77%)d 8.94( 64.07%) 0.0000 0.0216 0.2668 0.0000 -0.0073 0.0128 0.0000 0.0393 -0.4388 0.0000 -0.0339 0.3037 0.0070 -0.2114 -0.0036 0.1163 -0.0057 0.0891 0.0107 -0.6282 -0.0093 0.4238 59. (0.00018) RY*( 3)Cu 4 s( 10.97%)p 4.65( 51.01%)d 3.47( 38.02%) 0.0000 0.0032 0.3312 0.0000 0.0040 -0.2424 0.0000 0.0550 0.5472 0.0000 -0.0278 -0.3848 0.0029 0.3015 -0.0018 -0.1209 0.0028 -0.1725 0.0072 -0.4689 -0.0030 0.1581 60. (0.00009) RY*( 4)Cu 4 s( 0.01%)p99.99( 97.06%)d99.99( 2.93%) 61. (0.00009) RY*( 5)Cu 4 s( 2.09%)p23.44( 48.89%)d23.50( 49.02%) 62. (0.00004) RY*( 6)Cu 4 s( 27.31%)p 1.04( 28.49%)d 1.62( 44.20%) 63. (0.00001) RY*( 7)Cu 4 s( 3.77%)p 0.28( 1.05%)d25.27( 95.18%) 64. (0.00000) RY*( 8)Cu 4 s( 0.02%)p16.48( 0.26%)d99.99( 99.72%) 65. (0.00001) RY*( 9)Cu 4 s( 0.38%)p 8.89( 3.38%)d99.99( 96.24%) 66. (0.01317) RY*( 1) C 5 s( 34.83%)p 1.87( 65.17%) 0.0000 -0.0881 0.5836 -0.1041 -0.7139 0.0851 0.2736 -0.0643 -0.2122 67. (0.00490) RY*( 2) C 5 s( 0.07%)p99.99( 99.93%) 0.0000 0.0245 -0.0109 -0.0022 -0.4476 -0.0161 -0.7298 0.0117 0.5156 68. (0.00158) RY*( 3) C 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0004 0.0134 -0.0010 -0.0086 0.0132 0.5801 0.0170 0.8141 69. (0.00021) RY*( 4) C 5 s( 62.79%)p 0.59( 37.21%) 0.0000 -0.0053 0.7924 -0.0853 0.5338 0.0406 -0.2301 -0.0304 0.1564 70. (0.00150) RY*( 1) O 6 s( 4.00%)p24.01( 96.00%) 0.0000 -0.0092 0.1997 0.0102 -0.5465 -0.0075 -0.6539 0.0056 0.4833 71. (0.00024) RY*( 2) O 6 s( 18.87%)p 4.30( 81.13%) 0.0000 -0.0219 0.4338 0.0194 0.7483 -0.0165 -0.1361 0.0117 0.4816 72. (0.00021) RY*( 3) O 6 s( 1.11%)p89.30( 98.89%) 0.0000 -0.0069 0.1050 0.0053 0.2522 -0.0031 -0.6807 0.0048 -0.6796 73. (0.00004) RY*( 4) O 6 s( 75.89%)p 0.32( 24.11%) 74. (0.12002) BD*( 1)Cu 1 -Cu 4 ( 51.21%) 0.7156*Cu 1 s( 85.20%)p 0.15( 12.66%)d 0.03( 2.14%) 0.0014 0.9230 -0.0133 0.0016 0.2766 -0.0101 0.0036 0.1780 0.0048 -0.0028 -0.1348 -0.0064 0.0913 0.0048 -0.0705 -0.0015 -0.0881 -0.0066 -0.0042 -0.0012 -0.0149 -0.0021 ( 48.79%) -0.6985*Cu 4 s( 89.02%)p 0.10( 8.91%)d 0.02( 2.07%) 0.0021 0.9434 -0.0135 -0.0042 -0.2676 -0.0042 0.0002 -0.1128 0.0134 -0.0002 0.0669 -0.0083 0.0454 0.0017 -0.0223 -0.0008 -0.0164 -0.0029 0.1092 0.0052 -0.0767 -0.0045 75. (0.08361) BD*( 1) C 2 - O 3 ( 74.71%) 0.8644* C 2 s( 1.92%)p51.16( 98.08%) 0.0000 0.1331 0.0383 0.5678 -0.0071 0.2885 0.0152 0.7578 -0.0260 ( 25.29%) -0.5028* O 3 s( 2.37%)p41.24( 97.63%) 0.0000 0.1536 0.0088 0.5370 0.0002 0.6422 -0.0043 0.5248 0.0026 76. (0.08972) BD*( 2) C 2 - O 3 ( 73.69%) 0.8584* C 2 s( 7.38%)p12.55( 92.62%) -0.0001 -0.2604 -0.0774 -0.6247 0.0083 0.6817 -0.0519 0.2602 0.0249 ( 26.31%) -0.5130* O 3 s( 10.86%)p 8.21( 89.14%) 0.0000 -0.3290 -0.0184 -0.5593 -0.0013 -0.0720 0.0094 0.7571 -0.0059 77. (0.08079) BD*( 3) C 2 - O 3 ( 71.76%) 0.8471* C 2 s( 16.31%)p 5.13( 83.69%) 0.0003 0.3736 0.1533 -0.5336 0.0069 -0.5233 0.0533 0.5234 -0.0380 ( 28.24%) -0.5314* O 3 s( 23.00%)p 3.35( 77.00%) 0.0000 0.4788 0.0268 -0.6300 0.0033 0.5765 -0.0115 -0.2016 0.0066 78. (0.03774) BD*( 1) C 5 - O 6 ( 74.75%) 0.8646* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0020 0.0011 0.0112 -0.0005 0.6027 -0.0125 0.7976 -0.0175 ( 25.25%) -0.5025* O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0060 0.0003 0.0011 0.0001 0.6121 0.0010 0.7907 0.0018 79. (0.08510) BD*( 2) C 5 - O 6 ( 73.08%) 0.8549* C 5 s( 11.87%)p 7.43( 88.13%) -0.0001 -0.3314 -0.0942 0.1764 0.0495 0.7326 -0.0428 -0.5551 0.0323 ( 26.92%) -0.5189* O 6 s( 18.79%)p 4.32( 81.21%) 0.0000 -0.4327 -0.0260 0.8965 -0.0101 0.0723 0.0123 -0.0539 -0.0094 80. (0.07902) BD*( 3) C 5 - O 6 ( 72.44%) 0.8511* C 5 s( 14.55%)p 5.87( 85.45%) 0.0001 0.3522 0.1466 0.9220 -0.0480 -0.0312 0.0241 0.0095 -0.0185 ( 27.56%) -0.5250* O 6 s( 22.21%)p 3.50( 77.79%) 0.0000 0.4704 0.0279 0.1407 0.0102 0.6865 -0.0108 -0.5353 0.0083 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 56.8 275.0 41.1 28.4 78.8 57.7 49.9 78.1 3. BD ( 2) C 2 - O 3 56.8 275.0 107.9 314.4 63.5 143.1 6.4 63.2 4. BD ( 3) C 2 - O 3 56.8 275.0 55.5 221.7 43.7 103.0 138.0 44.0 5. BD ( 1) C 5 - O 6 62.8 317.4 37.1 89.0 89.5 37.7 89.9 89.7 6. BD ( 2) C 5 - O 6 62.8 317.4 54.2 251.9 55.5 85.9 185.4 55.9 7. BD ( 3) C 5 - O 6 62.8 317.4 90.6 359.5 49.1 127.3 77.4 50.9 25. LP*( 6)Cu 1 -- -- 58.2 227.6 -- -- -- -- 29. LP ( 1) O 3 -- -- 56.5 275.0 -- -- -- -- 35. LP*( 6)Cu 4 -- -- 91.3 3.0 -- -- -- -- 39. LP ( 1) O 6 -- -- 62.9 317.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 -Cu 4 / 40. RY*( 1)Cu 1 1.48 1.94 0.051 1. BD ( 1)Cu 1 -Cu 4 / 57. RY*( 1)Cu 4 1.19 1.12 0.035 8. CR ( 1)Cu 1 / 25. LP*( 6)Cu 1 2.39 4.55 0.096 8. CR ( 1)Cu 1 / 35. LP*( 6)Cu 4 2.87 4.57 0.105 8. CR ( 1)Cu 1 / 36. LP*( 7)Cu 4 1.34 4.40 0.069 9. CR ( 2)Cu 1 / 74. BD*( 1)Cu 1 -Cu 4 0.65 3.39 0.043 14. CR ( 1)Cu 4 / 25. LP*( 6)Cu 1 3.18 4.53 0.111 14. CR ( 1)Cu 4 / 26. LP*( 7)Cu 1 0.63 4.34 0.047 14. CR ( 1)Cu 4 / 35. LP*( 6)Cu 4 1.90 4.55 0.085 14. CR ( 1)Cu 4 / 36. LP*( 7)Cu 4 0.60 4.38 0.046 15. CR ( 2)Cu 4 / 74. BD*( 1)Cu 1 -Cu 4 0.54 3.38 0.039 22. LP ( 3)Cu 1 / 36. LP*( 7)Cu 4 0.70 0.42 0.015 23. LP ( 4)Cu 1 / 37. LP*( 8)Cu 4 0.62 0.35 0.013 24. LP ( 5)Cu 1 / 36. LP*( 7)Cu 4 0.56 0.41 0.014 25. LP*( 6)Cu 1 / 35. LP*( 6)Cu 4 106.97 0.03 0.137 25. LP*( 6)Cu 1 / 40. RY*( 1)Cu 1 0.60 1.41 0.099 25. LP*( 6)Cu 1 / 41. RY*( 2)Cu 1 2.34 0.92 0.158 25. LP*( 6)Cu 1 / 46. RY*( 7)Cu 1 1.54 0.53 0.097 25. LP*( 6)Cu 1 / 57. RY*( 1)Cu 4 0.92 0.59 0.079 25. LP*( 6)Cu 1 / 58. RY*( 2)Cu 4 5.37 0.97 0.246 25. LP*( 6)Cu 1 / 62. RY*( 6)Cu 4 1.33 0.42 0.081 25. LP*( 6)Cu 1 / 74. BD*( 1)Cu 1 -Cu 4 52.61 0.30 0.315 32. LP ( 3)Cu 4 / 26. LP*( 7)Cu 1 0.76 0.36 0.015 33. LP ( 4)Cu 4 / 27. LP*( 8)Cu 1 0.85 0.33 0.015 34. LP ( 5)Cu 4 / 26. LP*( 7)Cu 1 0.76 0.36 0.015 35. LP*( 6)Cu 4 / 40. RY*( 1)Cu 1 2.70 1.38 0.238 35. LP*( 6)Cu 4 / 41. RY*( 2)Cu 1 2.66 0.90 0.190 35. LP*( 6)Cu 4 / 46. RY*( 7)Cu 1 0.77 0.50 0.077 35. LP*( 6)Cu 4 / 57. RY*( 1)Cu 4 2.42 0.56 0.143 35. LP*( 6)Cu 4 / 58. RY*( 2)Cu 4 2.43 0.95 0.187 35. LP*( 6)Cu 4 / 59. RY*( 3)Cu 4 3.03 0.24 0.106 35. LP*( 6)Cu 4 / 62. RY*( 6)Cu 4 3.01 0.39 0.134 35. LP*( 6)Cu 4 / 74. BD*( 1)Cu 1 -Cu 4 59.34 0.28 0.342 74. BD*( 1)Cu 1 -Cu 4 / 40. RY*( 1)Cu 1 3.39 1.11 0.222 74. BD*( 1)Cu 1 -Cu 4 / 41. RY*( 2)Cu 1 18.27 0.62 0.387 74. BD*( 1)Cu 1 -Cu 4 / 44. RY*( 5)Cu 1 1.79 0.05 0.033 74. BD*( 1)Cu 1 -Cu 4 / 45. RY*( 6)Cu 1 2.44 0.26 0.092 74. BD*( 1)Cu 1 -Cu 4 / 46. RY*( 7)Cu 1 10.95 0.22 0.181 74. BD*( 1)Cu 1 -Cu 4 / 47. RY*( 8)Cu 1 3.10 0.20 0.090 74. BD*( 1)Cu 1 -Cu 4 / 57. RY*( 1)Cu 4 1.13 0.28 0.065 74. BD*( 1)Cu 1 -Cu 4 / 58. RY*( 2)Cu 4 26.34 0.67 0.483 74. BD*( 1)Cu 1 -Cu 4 / 62. RY*( 6)Cu 4 33.36 0.12 0.226 74. BD*( 1)Cu 1 -Cu 4 / 63. RY*( 7)Cu 4 0.87 0.28 0.057 from unit 1 to unit 2 1. BD ( 1)Cu 1 -Cu 4 / 49. RY*( 1) C 2 0.64 0.77 0.021 1. BD ( 1)Cu 1 -Cu 4 / 52. RY*( 4) C 2 0.41 1.42 0.023 1. BD ( 1)Cu 1 -Cu 4 / 56. RY*( 4) O 3 0.05 1.42 0.008 1. BD ( 1)Cu 1 -Cu 4 / 75. BD*( 1) C 2 - O 3 0.47 0.23 0.010 1. BD ( 1)Cu 1 -Cu 4 / 76. BD*( 2) C 2 - O 3 0.40 0.36 0.011 1. BD ( 1)Cu 1 -Cu 4 / 77. BD*( 3) C 2 - O 3 3.96 0.53 0.042 8. CR ( 1)Cu 1 / 49. RY*( 1) C 2 0.89 4.78 0.058 8. CR ( 1)Cu 1 / 50. RY*( 2) C 2 0.10 4.77 0.019 8. CR ( 1)Cu 1 / 77. BD*( 3) C 2 - O 3 4.34 4.55 0.128 9. CR ( 2)Cu 1 / 75. BD*( 1) C 2 - O 3 0.06 2.79 0.012 9. CR ( 2)Cu 1 / 76. BD*( 2) C 2 - O 3 0.06 2.92 0.012 9. CR ( 2)Cu 1 / 77. BD*( 3) C 2 - O 3 0.19 3.09 0.022 10. CR ( 3)Cu 1 / 49. RY*( 1) C 2 0.06 3.33 0.012 10. CR ( 3)Cu 1 / 76. BD*( 2) C 2 - O 3 0.23 2.92 0.024 10. CR ( 3)Cu 1 / 77. BD*( 3) C 2 - O 3 0.54 3.10 0.037 11. CR ( 4)Cu 1 / 49. RY*( 1) C 2 0.05 3.33 0.012 11. CR ( 4)Cu 1 / 75. BD*( 1) C 2 - O 3 0.21 2.79 0.022 11. CR ( 4)Cu 1 / 77. BD*( 3) C 2 - O 3 0.40 3.09 0.032 20. LP ( 1)Cu 1 / 77. BD*( 3) C 2 - O 3 0.06 0.56 0.005 22. LP ( 3)Cu 1 / 49. RY*( 1) C 2 0.07 0.80 0.007 22. LP ( 3)Cu 1 / 50. RY*( 2) C 2 0.23 0.80 0.012 22. LP ( 3)Cu 1 / 52. RY*( 4) C 2 0.23 1.45 0.016 22. LP ( 3)Cu 1 / 76. BD*( 2) C 2 - O 3 0.10 0.39 0.006 22. LP ( 3)Cu 1 / 77. BD*( 3) C 2 - O 3 0.41 0.57 0.014 23. LP ( 4)Cu 1 / 75. BD*( 1) C 2 - O 3 3.80 0.26 0.028 23. LP ( 4)Cu 1 / 76. BD*( 2) C 2 - O 3 2.30 0.39 0.027 24. LP ( 5)Cu 1 / 49. RY*( 1) C 2 0.06 0.79 0.006 24. LP ( 5)Cu 1 / 52. RY*( 4) C 2 0.06 1.45 0.009 24. LP ( 5)Cu 1 / 55. RY*( 3) O 3 0.06 1.34 0.008 24. LP ( 5)Cu 1 / 75. BD*( 1) C 2 - O 3 3.71 0.26 0.028 24. LP ( 5)Cu 1 / 76. BD*( 2) C 2 - O 3 2.99 0.39 0.030 24. LP ( 5)Cu 1 / 77. BD*( 3) C 2 - O 3 0.44 0.56 0.014 25. LP*( 6)Cu 1 / 49. RY*( 1) C 2 4.01 0.23 0.100 25. LP*( 6)Cu 1 / 50. RY*( 2) C 2 10.08 0.23 0.162 25. LP*( 6)Cu 1 / 51. RY*( 3) C 2 1.09 0.07 0.031 25. LP*( 6)Cu 1 / 52. RY*( 4) C 2 1.04 0.89 0.103 25. LP*( 6)Cu 1 / 53. RY*( 1) O 3 0.94 0.57 0.078 32. LP ( 3)Cu 4 / 50. RY*( 2) C 2 0.06 0.78 0.006 35. LP*( 6)Cu 4 / 49. RY*( 1) C 2 9.93 0.21 0.168 35. LP*( 6)Cu 4 / 50. RY*( 2) C 2 8.07 0.20 0.155 35. LP*( 6)Cu 4 / 51. RY*( 3) C 2 0.65 0.05 0.022 35. LP*( 6)Cu 4 / 52. RY*( 4) C 2 1.34 0.86 0.133 35. LP*( 6)Cu 4 / 53. RY*( 1) O 3 1.09 0.54 0.094 35. LP*( 6)Cu 4 / 56. RY*( 4) O 3 0.25 0.86 0.057 74. BD*( 1)Cu 1 -Cu 4 / 52. RY*( 4) C 2 1.41 0.58 0.104 74. BD*( 1)Cu 1 -Cu 4 / 53. RY*( 1) O 3 6.97 0.27 0.156 74. BD*( 1)Cu 1 -Cu 4 / 56. RY*( 4) O 3 0.53 0.59 0.064 from unit 1 to unit 3 1. BD ( 1)Cu 1 -Cu 4 / 66. RY*( 1) C 5 0.41 0.66 0.015 1. BD ( 1)Cu 1 -Cu 4 / 69. RY*( 4) C 5 0.08 1.18 0.009 1. BD ( 1)Cu 1 -Cu 4 / 79. BD*( 2) C 5 - O 6 1.04 0.50 0.021 1. BD ( 1)Cu 1 -Cu 4 / 80. BD*( 3) C 5 - O 6 2.99 0.55 0.038 14. CR ( 1)Cu 4 / 66. RY*( 1) C 5 0.38 4.66 0.038 14. CR ( 1)Cu 4 / 67. RY*( 2) C 5 0.13 4.78 0.023 14. CR ( 1)Cu 4 / 79. BD*( 2) C 5 - O 6 0.20 4.50 0.028 14. CR ( 1)Cu 4 / 80. BD*( 3) C 5 - O 6 2.81 4.55 0.103 15. CR ( 2)Cu 4 / 66. RY*( 1) C 5 0.06 3.20 0.013 15. CR ( 2)Cu 4 / 79. BD*( 2) C 5 - O 6 0.10 3.05 0.016 15. CR ( 2)Cu 4 / 80. BD*( 3) C 5 - O 6 0.79 3.09 0.045 16. CR ( 3)Cu 4 / 79. BD*( 2) C 5 - O 6 0.09 3.04 0.015 17. CR ( 4)Cu 4 / 78. BD*( 1) C 5 - O 6 0.09 2.76 0.014 17. CR ( 4)Cu 4 / 79. BD*( 2) C 5 - O 6 0.05 3.04 0.011 22. LP ( 3)Cu 1 / 67. RY*( 2) C 5 0.08 0.82 0.007 25. LP*( 6)Cu 1 / 66. RY*( 1) C 5 5.44 0.13 0.086 25. LP*( 6)Cu 1 / 67. RY*( 2) C 5 8.58 0.25 0.154 25. LP*( 6)Cu 1 / 68. RY*( 3) C 5 0.12 0.05 0.008 25. LP*( 6)Cu 1 / 69. RY*( 4) C 5 1.24 0.65 0.096 25. LP*( 6)Cu 1 / 70. RY*( 1) O 6 0.71 0.49 0.063 25. LP*( 6)Cu 1 / 71. RY*( 2) O 6 0.09 0.56 0.024 30. LP ( 1)Cu 4 / 67. RY*( 2) C 5 0.07 0.79 0.007 30. LP ( 1)Cu 4 / 80. BD*( 3) C 5 - O 6 0.07 0.56 0.006 31. LP ( 2)Cu 4 / 78. BD*( 1) C 5 - O 6 0.05 0.24 0.003 32. LP ( 3)Cu 4 / 67. RY*( 2) C 5 0.19 0.79 0.011 32. LP ( 3)Cu 4 / 69. RY*( 4) C 5 0.08 1.19 0.009 32. LP ( 3)Cu 4 / 79. BD*( 2) C 5 - O 6 0.19 0.52 0.009 32. LP ( 3)Cu 4 / 80. BD*( 3) C 5 - O 6 0.29 0.57 0.012 33. LP ( 4)Cu 4 / 68. RY*( 3) C 5 0.06 0.59 0.005 33. LP ( 4)Cu 4 / 78. BD*( 1) C 5 - O 6 4.60 0.24 0.030 34. LP ( 5)Cu 4 / 71. RY*( 2) O 6 0.05 1.10 0.007 34. LP ( 5)Cu 4 / 79. BD*( 2) C 5 - O 6 2.85 0.52 0.034 34. LP ( 5)Cu 4 / 80. BD*( 3) C 5 - O 6 0.48 0.56 0.015 35. LP*( 6)Cu 4 / 66. RY*( 1) C 5 1.50 0.10 0.046 35. LP*( 6)Cu 4 / 67. RY*( 2) C 5 11.38 0.22 0.191 35. LP*( 6)Cu 4 / 68. RY*( 3) C 5 0.16 0.02 0.007 35. LP*( 6)Cu 4 / 69. RY*( 4) C 5 1.36 0.62 0.113 35. LP*( 6)Cu 4 / 70. RY*( 1) O 6 0.54 0.46 0.061 74. BD*( 1)Cu 1 -Cu 4 / 69. RY*( 4) C 5 0.85 0.34 0.062 74. BD*( 1)Cu 1 -Cu 4 / 70. RY*( 1) O 6 4.64 0.18 0.105 74. BD*( 1)Cu 1 -Cu 4 / 71. RY*( 2) O 6 0.42 0.26 0.038 from unit 2 to unit 1 2. BD ( 1) C 2 - O 3 / 25. LP*( 6)Cu 1 0.37 0.77 0.016 2. BD ( 1) C 2 - O 3 / 27. LP*( 8)Cu 1 0.07 0.56 0.006 2. BD ( 1) C 2 - O 3 / 40. RY*( 1)Cu 1 0.12 2.18 0.015 2. BD ( 1) C 2 - O 3 / 57. RY*( 1)Cu 4 0.07 1.36 0.009 3. BD ( 2) C 2 - O 3 / 25. LP*( 6)Cu 1 0.78 0.92 0.025 3. BD ( 2) C 2 - O 3 / 35. LP*( 6)Cu 4 0.17 0.95 0.012 3. BD ( 2) C 2 - O 3 / 40. RY*( 1)Cu 1 0.39 2.33 0.027 3. BD ( 2) C 2 - O 3 / 57. RY*( 1)Cu 4 0.28 1.51 0.019 3. BD ( 2) C 2 - O 3 / 59. RY*( 3)Cu 4 0.06 1.19 0.007 3. BD ( 2) C 2 - O 3 / 74. BD*( 1)Cu 1 -Cu 4 0.69 1.23 0.027 4. BD ( 3) C 2 - O 3 / 26. LP*( 7)Cu 1 0.35 0.96 0.016 4. BD ( 3) C 2 - O 3 / 35. LP*( 6)Cu 4 0.18 1.17 0.013 4. BD ( 3) C 2 - O 3 / 40. RY*( 1)Cu 1 0.20 2.56 0.020 4. BD ( 3) C 2 - O 3 / 41. RY*( 2)Cu 1 0.40 2.07 0.026 4. BD ( 3) C 2 - O 3 / 57. RY*( 1)Cu 4 0.07 1.73 0.010 4. BD ( 3) C 2 - O 3 / 74. BD*( 1)Cu 1 -Cu 4 0.24 1.45 0.017 12. CR ( 1) C 2 / 25. LP*( 6)Cu 1 6.47 10.52 0.241 12. CR ( 1) C 2 / 74. BD*( 1)Cu 1 -Cu 4 0.69 10.83 0.080 13. CR ( 1) O 3 / 25. LP*( 6)Cu 1 0.20 19.31 0.058 28. LP ( 1) C 2 / 25. LP*( 6)Cu 1 44.11 0.76 0.166 28. LP ( 1) C 2 / 27. LP*( 8)Cu 1 0.13 0.55 0.008 28. LP ( 1) C 2 / 35. LP*( 6)Cu 4 0.65 0.79 0.021 28. LP ( 1) C 2 / 36. LP*( 7)Cu 4 0.51 0.61 0.017 28. LP ( 1) C 2 / 40. RY*( 1)Cu 1 3.59 2.17 0.083 28. LP ( 1) C 2 / 41. RY*( 2)Cu 1 0.71 1.69 0.032 28. LP ( 1) C 2 / 43. RY*( 4)Cu 1 0.17 0.64 0.010 28. LP ( 1) C 2 / 57. RY*( 1)Cu 4 2.23 1.35 0.051 28. LP ( 1) C 2 / 58. RY*( 2)Cu 4 0.37 1.73 0.024 28. LP ( 1) C 2 / 59. RY*( 3)Cu 4 0.38 1.03 0.018 28. LP ( 1) C 2 / 62. RY*( 6)Cu 4 0.54 1.18 0.024 28. LP ( 1) C 2 / 74. BD*( 1)Cu 1 -Cu 4 15.43 1.06 0.117 29. LP ( 1) O 3 / 25. LP*( 6)Cu 1 0.89 1.07 0.028 29. LP ( 1) O 3 / 74. BD*( 1)Cu 1 -Cu 4 0.13 1.37 0.012 within unit 2 3. BD ( 2) C 2 - O 3 / 49. RY*( 1) C 2 0.54 1.16 0.022 3. BD ( 2) C 2 - O 3 / 77. BD*( 3) C 2 - O 3 0.57 0.92 0.021 4. BD ( 3) C 2 - O 3 / 49. RY*( 1) C 2 0.90 1.38 0.032 4. BD ( 3) C 2 - O 3 / 76. BD*( 2) C 2 - O 3 0.79 0.97 0.025 12. CR ( 1) C 2 / 55. RY*( 3) O 3 0.56 11.30 0.071 13. CR ( 1) O 3 / 49. RY*( 1) C 2 3.50 19.55 0.234 28. LP ( 1) C 2 / 49. RY*( 1) C 2 0.60 0.99 0.023 29. LP ( 1) O 3 / 49. RY*( 1) C 2 7.24 1.30 0.087 from unit 2 to unit 3 3. BD ( 2) C 2 - O 3 / 69. RY*( 4) C 5 0.10 1.57 0.011 28. LP ( 1) C 2 / 67. RY*( 2) C 5 0.34 1.01 0.017 28. LP ( 1) C 2 / 69. RY*( 4) C 5 0.39 1.41 0.022 28. LP ( 1) C 2 / 73. RY*( 4) O 6 0.06 1.88 0.010 from unit 3 to unit 1 6. BD ( 2) C 5 - O 6 / 26. LP*( 7)Cu 1 0.11 0.90 0.009 6. BD ( 2) C 5 - O 6 / 35. LP*( 6)Cu 4 1.51 1.10 0.037 6. BD ( 2) C 5 - O 6 / 36. LP*( 7)Cu 4 0.35 0.93 0.016 6. BD ( 2) C 5 - O 6 / 40. RY*( 1)Cu 1 0.34 2.49 0.026 6. BD ( 2) C 5 - O 6 / 57. RY*( 1)Cu 4 0.27 1.67 0.019 6. BD ( 2) C 5 - O 6 / 74. BD*( 1)Cu 1 -Cu 4 0.13 1.38 0.012 7. BD ( 3) C 5 - O 6 / 35. LP*( 6)Cu 4 0.07 1.17 0.008 7. BD ( 3) C 5 - O 6 / 36. LP*( 7)Cu 4 0.54 0.99 0.021 7. BD ( 3) C 5 - O 6 / 58. RY*( 2)Cu 4 0.12 2.11 0.014 7. BD ( 3) C 5 - O 6 / 59. RY*( 3)Cu 4 0.12 1.41 0.011 18. CR ( 1) C 5 / 35. LP*( 6)Cu 4 4.14 10.53 0.191 18. CR ( 1) C 5 / 74. BD*( 1)Cu 1 -Cu 4 0.62 10.81 0.075 19. CR ( 1) O 6 / 35. LP*( 6)Cu 4 0.17 19.32 0.053 38. LP ( 1) C 5 / 25. LP*( 6)Cu 1 0.45 0.75 0.016 38. LP ( 1) C 5 / 26. LP*( 7)Cu 1 0.20 0.56 0.010 38. LP ( 1) C 5 / 35. LP*( 6)Cu 4 27.43 0.77 0.132 38. LP ( 1) C 5 / 40. RY*( 1)Cu 1 0.61 2.16 0.034 38. LP ( 1) C 5 / 41. RY*( 2)Cu 1 0.53 1.67 0.028 38. LP ( 1) C 5 / 46. RY*( 7)Cu 1 0.20 1.28 0.015 38. LP ( 1) C 5 / 47. RY*( 8)Cu 1 0.08 1.25 0.009 38. LP ( 1) C 5 / 57. RY*( 1)Cu 4 0.74 1.34 0.029 38. LP ( 1) C 5 / 58. RY*( 2)Cu 4 1.31 1.72 0.044 38. LP ( 1) C 5 / 59. RY*( 3)Cu 4 0.17 1.02 0.012 38. LP ( 1) C 5 / 74. BD*( 1)Cu 1 -Cu 4 12.65 1.05 0.104 39. LP ( 1) O 6 / 35. LP*( 6)Cu 4 0.80 1.07 0.027 39. LP ( 1) O 6 / 74. BD*( 1)Cu 1 -Cu 4 0.12 1.35 0.012 from unit 3 to unit 2 6. BD ( 2) C 5 - O 6 / 52. RY*( 4) C 2 0.14 1.97 0.015 38. LP ( 1) C 5 / 50. RY*( 2) C 2 0.17 0.98 0.012 38. LP ( 1) C 5 / 51. RY*( 3) C 2 0.06 0.82 0.007 38. LP ( 1) C 5 / 52. RY*( 4) C 2 0.34 1.63 0.022 within unit 3 6. BD ( 2) C 5 - O 6 / 66. RY*( 1) C 5 0.56 1.21 0.023 6. BD ( 2) C 5 - O 6 / 79. BD*( 2) C 5 - O 6 0.52 1.05 0.021 6. BD ( 2) C 5 - O 6 / 80. BD*( 3) C 5 - O 6 0.61 1.10 0.024 7. BD ( 3) C 5 - O 6 / 66. RY*( 1) C 5 0.65 1.27 0.026 7. BD ( 3) C 5 - O 6 / 79. BD*( 2) C 5 - O 6 0.85 1.11 0.028 18. CR ( 1) C 5 / 71. RY*( 2) O 6 0.78 11.07 0.083 19. CR ( 1) O 6 / 66. RY*( 1) C 5 4.02 19.42 0.250 39. LP ( 1) O 6 / 66. RY*( 1) C 5 8.84 1.17 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu2) 1. BD ( 1)Cu 1 -Cu 4 1.78865 -0.26910 77(r),80(r),40(g),57(g) 79(r),49(r),75(r),52(r) 66(r),76(r),69(r),56(r) 8. CR ( 1)Cu 1 1.99704 -4.28253 77(r),35(v),25(g),36(v) 49(r),50(r) 9. CR ( 2)Cu 1 1.99936 -2.82805 74(g),77(r),76(r),75(r) 10. CR ( 3)Cu 1 1.99913 -2.83099 77(r),76(r),49(r) 11. CR ( 4)Cu 1 1.99934 -2.82978 77(r),75(r),49(r) 14. CR ( 1)Cu 4 1.99733 -4.26491 25(v),80(r),35(g),26(v) 36(g),66(r),79(r),67(r) 15. CR ( 2)Cu 4 1.99878 -2.81060 80(r),74(g),79(r),66(r) 16. CR ( 3)Cu 4 1.99962 -2.80710 79(r) 17. CR ( 4)Cu 4 1.99974 -2.80690 78(r),79(r) 20. LP ( 1)Cu 1 1.99947 -0.29925 77(r) 21. LP ( 2)Cu 1 1.99868 -0.29858 22. LP ( 3)Cu 1 1.99562 -0.30512 36(v),74(g),77(r),50(r) 52(r),76(r),67(r),49(r) 23. LP ( 4)Cu 1 1.93299 -0.29827 75(r),76(r),37(v) 24. LP ( 5)Cu 1 1.91921 -0.29837 75(r),76(r),36(v),77(r) 52(r),55(r),49(r) 25. LP*( 6)Cu 1 0.13735 0.26250 77(r),35(v),74(g),50(r) 67(r),58(v),66(r),49(r) 41(g),42(g),46(g),62(v) 69(r),51(r),52(r),53(r) 26(g),57(v),36(v),70(r) 40(g),79(r),76(r),68(r) 71(r),75(r) 26. LP*( 7)Cu 1 0.00957 0.07991 27. LP*( 8)Cu 1 0.00776 0.05515 30. LP ( 1)Cu 4 1.99939 -0.27975 80(r),67(r) 31. LP ( 2)Cu 4 1.99691 -0.27904 78(r) 32. LP ( 3)Cu 4 1.99369 -0.28333 26(v),80(r),79(r),67(r) 69(r),50(r) 33. LP ( 4)Cu 4 1.95578 -0.27929 78(r),27(v),68(r) 34. LP ( 5)Cu 4 1.93624 -0.27941 79(r),26(v),80(r),71(r) 35. LP*( 6)Cu 4 0.10447 0.28901 25(v),74(g),80(r),67(r) 49(r),50(r),59(g),62(g) 36(g),40(v),41(v),58(g) 57(g),69(r),52(r),66(r) 53(r),79(r),46(v),51(r) 70(r),43(v),56(r),68(r) 36. LP*( 7)Cu 4 0.00731 0.11398 37. LP*( 8)Cu 4 0.00492 0.05370 40. RY*( 1)Cu 1 0.00079 1.67354 41. RY*( 2)Cu 1 0.00047 1.18735 42. RY*( 3)Cu 1 0.00022 0.16855 43. RY*( 4)Cu 1 0.00011 0.14172 44. RY*( 5)Cu 1 0.00008 0.61314 45. RY*( 6)Cu 1 0.00002 0.82942 46. RY*( 7)Cu 1 0.00002 0.79118 47. RY*( 8)Cu 1 0.00002 0.76339 48. RY*( 9)Cu 1 0.00000 0.89173 57. RY*( 1)Cu 4 0.00077 0.85103 58. RY*( 2)Cu 4 0.00041 1.23497 59. RY*( 3)Cu 4 0.00018 0.53175 60. RY*( 4)Cu 4 0.00009 0.10535 61. RY*( 5)Cu 4 0.00009 0.56378 62. RY*( 6)Cu 4 0.00004 0.68225 63. RY*( 7)Cu 4 0.00001 0.85039 64. RY*( 8)Cu 4 0.00000 0.90706 65. RY*( 9)Cu 4 0.00001 0.81264 74. BD*( 1)Cu 1 -Cu 4 0.12002 0.56685 67(r),50(r),49(r),62(g) 35(g),58(g),25(g),59(g) 41(g),46(g),53(r),36(g) 66(r),70(r),40(g),61(g) 47(g),45(g),26(g),44(g) 52(r),57(g),51(r),63(g) 69(r),27(g),56(r),71(r) 77(r),80(r) ------------------------------- Total Lewis 57.50695 ( 99.3183%) Valence non-Lewis 0.39140 ( 0.6760%) Rydberg non-Lewis 0.00333 ( 0.0058%) ------------------------------- Total unit 1 57.90169 (100.0000%) Charge unit 1 0.09831 Molecular unit 2 (CO) 2. BD ( 1) C 2 - O 3 1.99892 -0.50804 25(r),40(r),57(r),27(r) 74(r) 3. BD ( 2) C 2 - O 3 1.99800 -0.66079 25(r),74(r),77(g),49(g) 76(g),40(r),57(r),35(r) 69(r),59(r) 4. BD ( 3) C 2 - O 3 1.99213 -0.88335 49(g),76(g),41(r),26(r) 74(r),40(r),35(r),57(r) 12. CR ( 1) C 2 1.99964 -10.26145 25(r),74(r),55(v) 13. CR ( 1) O 3 1.99989 -19.04950 49(v),25(r) 28. LP ( 1) C 2 1.80842 -0.49808 25(r),74(r),40(r),57(r) 41(r),35(r),49(g),62(r) 36(r),69(r),59(r),58(r) 67(r),43(r),27(r),73(r) 29. LP ( 1) O 3 1.98523 -0.80297 49(v),25(r),74(r) 49. RY*( 1) C 2 0.01244 0.49648 50. RY*( 2) C 2 0.00341 0.49190 51. RY*( 3) C 2 0.00127 0.33748 52. RY*( 4) C 2 0.00038 1.14955 53. RY*( 1) O 3 0.00135 0.83260 54. RY*( 2) O 3 0.00035 0.69666 55. RY*( 3) O 3 0.00015 1.04200 56. RY*( 4) O 3 0.00006 1.15331 75. BD*( 1) C 2 - O 3 0.08361 -0.03558 76. BD*( 2) C 2 - O 3 0.08972 0.08758 77. BD*( 3) C 2 - O 3 0.08079 0.26410 ------------------------------- Total Lewis 13.78224 ( 98.0539%) Valence non-Lewis 0.25412 ( 1.8079%) Rydberg non-Lewis 0.01942 ( 0.1382%) ------------------------------- Total unit 2 14.05577 (100.0000%) Charge unit 2 -0.05577 Molecular unit 3 (CO) 5. BD ( 1) C 5 - O 6 1.99966 -0.47993 6. BD ( 2) C 5 - O 6 1.99787 -0.81591 35(r),80(g),66(g),79(g) 36(r),40(r),57(r),52(r) 74(r),26(r) 7. BD ( 3) C 5 - O 6 1.99314 -0.87678 79(g),66(g),36(r),58(r) 59(r),35(r) 18. CR ( 1) C 5 1.99971 -10.24101 35(r),71(v),74(r) 19. CR ( 1) O 6 1.99987 -19.02713 66(v),35(r) 38. LP ( 1) C 5 1.84433 -0.48497 35(r),74(r),58(r),57(r) 40(r),41(r),25(r),52(r) 46(r),26(r),50(r),59(r) 47(r),51(r) 39. LP ( 1) O 6 1.98424 -0.78265 66(v),35(r),74(r) 66. RY*( 1) C 5 0.01317 0.39162 67. RY*( 2) C 5 0.00490 0.51014 68. RY*( 3) C 5 0.00158 0.31211 69. RY*( 4) C 5 0.00021 0.90857 70. RY*( 1) O 6 0.00150 0.74941 71. RY*( 2) O 6 0.00024 0.82412 72. RY*( 3) O 6 0.00021 0.67989 73. RY*( 4) O 6 0.00004 1.37987 78. BD*( 1) C 5 - O 6 0.03774 -0.04226 79. BD*( 2) C 5 - O 6 0.08510 0.23563 80. BD*( 3) C 5 - O 6 0.07902 0.28435 ------------------------------- Total Lewis 13.81883 ( 98.4069%) Valence non-Lewis 0.20186 ( 1.4375%) Rydberg non-Lewis 0.02185 ( 0.1556%) ------------------------------- Total unit 3 14.04254 (100.0000%) Charge unit 3 -0.04254 Sorting of NBOs: 13 19 12 18 8 14 10 11 9 15 Sorting of NBOs: 16 17 4 7 6 29 39 3 2 28 Sorting of NBOs: 38 5 22 20 21 24 23 32 30 34 Sorting of NBOs: 33 31 1 78 75 37 27 26 76 60 Sorting of NBOs: 36 43 42 79 25 77 80 35 68 51 Sorting of NBOs: 66 50 49 67 59 61 74 44 72 62 Sorting of NBOs: 54 70 47 46 65 71 45 53 63 57 Sorting of NBOs: 48 64 69 55 52 56 41 58 73 40 Reordering of NBOs for storage: 13 19 12 18 8 14 10 11 9 15 Reordering of NBOs for storage: 16 17 4 7 6 29 39 3 2 28 Reordering of NBOs for storage: 38 5 22 20 21 24 23 32 30 34 Reordering of NBOs for storage: 33 31 1 78 75 37 27 26 76 36 Reordering of NBOs for storage: 79 25 77 80 35 74 60 43 42 68 Reordering of NBOs for storage: 51 66 50 49 67 59 61 44 72 62 Reordering of NBOs for storage: 54 70 47 46 65 71 45 53 63 57 Reordering of NBOs for storage: 48 64 69 55 52 56 41 58 73 40 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD LP LP BD BD LP Labels of output orbitals: LP BD LP LP LP LP LP LP LP LP LP LP BD BD* BD* LP* LP* LP* BD* LP* Labels of output orbitals: BD* LP* BD* BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon May 26 17:43:11 2008, MaxMem= 1468006400 cpu: 15.0 (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= 666 NPrTT= 4804 LenC2= 644 LenP2D= 3275. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:43:13 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:43:13 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 May 26 17:43:16 2008, MaxMem= 1468006400 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.51846034D-01 2.92434644D-01-1.86333966D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.003499553 -0.001652893 0.005757355 2 6 0.007884007 -0.071185310 0.041707552 3 8 -0.006479131 0.073062162 -0.045989208 4 29 0.012570522 -0.000705331 -0.001808872 5 6 -0.014125672 -0.000644399 0.001693821 6 8 0.003649827 0.001125771 -0.001360646 ------------------------------------------------------------------- Cartesian Forces: Max 0.073062162 RMS 0.028667892 Leave Link 716 at Mon May 26 17:43:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086559696 RMS 0.025399188 Search for a local minimum. Step number 1 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15307 R2 0.00000 0.13995 R3 0.00000 0.00000 0.93231 R4 0.00000 0.00000 0.00000 0.10983 R5 0.00000 0.00000 0.00000 0.00000 1.20381 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 D1 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.02916 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D2 0.06941 D3 0.00000 0.01076 Eigenvalues --- 0.01076 0.02916 0.06941 0.10983 0.13995 Eigenvalues --- 0.15307 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.93231 1.20381 RFO step: Lambda=-9.55576165D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05053108 RMS(Int)= 0.00118789 Iteration 2 RMS(Cart)= 0.00105678 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71839 -0.00443 0.00000 -0.02727 -0.02727 3.69112 R2 4.33429 0.00206 0.00000 0.01377 0.01377 4.34807 R3 2.31479 -0.08656 0.00000 -0.09190 -0.09190 2.22289 R4 3.98117 -0.01043 0.00000 -0.08739 -0.08739 3.89378 R5 2.21435 0.00110 0.00000 0.00090 0.00090 2.21526 A1 2.59422 0.00329 0.00000 0.01267 0.01267 2.60690 A2 2.60200 0.00131 0.00000 0.00505 0.00505 2.60705 A3 2.44502 0.00494 0.00000 0.01902 0.01902 2.46404 A4 2.39175 0.00860 0.00000 0.03313 0.03313 2.42488 D1 -0.46423 0.00192 0.00000 0.04949 0.04949 -0.41474 D2 0.29964 -0.00018 0.00000 -0.00226 -0.00226 0.29738 D3 -0.10042 0.00058 0.00000 0.02842 0.02842 -0.07200 Item Value Threshold Converged? Maximum Force 0.086560 0.000450 NO RMS Force 0.025399 0.000300 NO Maximum Displacement 0.070387 0.001800 NO RMS Displacement 0.050536 0.001200 NO Predicted change in Energy=-4.882631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:43:17 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.357877 4.816979 -3.422369 2 6 0 -0.516907 3.498810 -2.276770 3 8 0 -0.447729 2.531130 -1.611568 4 29 0 2.273694 5.910293 -4.076920 5 6 0 4.325661 5.760317 -3.964678 6 8 0 5.135852 5.073359 -3.468815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.953258 0.000000 3 O 3.025410 1.176300 0.000000 4 Cu 2.300897 4.104052 4.990275 0.000000 5 C 4.114279 5.604812 6.224952 2.060499 0.000000 6 O 4.785074 5.987810 6.410045 3.043386 1.172263 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 3.6989227 0.7392556 0.6167450 Leave Link 202 at Mon May 26 17:43:17 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.7597594218 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:43:17 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= 666 NPrTT= 4804 LenC2= 644 LenP2D= 3285. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:43:18 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:43:18 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= -408.713736228449 Leave Link 401 at Mon May 26 17:43:19 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.475196365363 DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.475196365363 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 5.71D-02 EMaxC= 1.00D-01 BMatC= 5.30D-01 BMatP= 5.30D-01 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.76D-02 MaxDP=2.65D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -618.104093910326 Delta-E= 0.371102455038 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.16D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -618.475196365363 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 1.16D-01 EMaxC= 1.00D+00 BMatC= 1.02D+00 BMatP= 5.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D+00 0.307D+00 Coeff: 0.693D+00 0.307D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.68D-02 MaxDP=6.06D-01 DE= 3.71D-01 OVMax= 8.28D-01 Cycle 3 Pass 1 IDiag 1: E= -599.034573555017 Delta-E= 19.069520355309 Rises=F Damp=F DIIS: error= 4.75D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -618.475196365363 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 4.75D-01 EMaxC= 1.00D+00 BMatC= 2.56D+01 BMatP= 5.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D+00 0.407D+00 0.670D-01 Coeff: 0.526D+00 0.407D+00 0.670D-01 Gap= -0.096 Goal= None Shift= 0.000 RMSDP=3.13D-02 MaxDP=5.84D-01 DE= 1.91D+01 OVMax= 8.55D-01 Cycle 4 Pass 1 IDiag 1: E= -618.580578131516 Delta-E= -19.546004576499 Rises=F Damp=F DIIS: error= 6.39D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.580578131516 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 6.39D-02 EMaxC= 1.00D+00 BMatC= 5.48D-01 BMatP= 5.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D+00 0.364D+00 0.151D-01 0.486D+00 Coeff: 0.135D+00 0.364D+00 0.151D-01 0.486D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.30D-02 MaxDP=1.78D-01 DE=-1.95D+01 OVMax= 3.50D-01 Cycle 5 Pass 1 IDiag 1: E= -618.068942420001 Delta-E= 0.511635711515 Rises=F Damp=F DIIS: error= 1.13D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -618.580578131516 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 1.13D-01 EMaxC= 1.00D+00 BMatC= 1.45D+00 BMatP= 5.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-01 0.311D+00-0.221D-01 0.463D+00 0.209D+00 Coeff: 0.393D-01 0.311D+00-0.221D-01 0.463D+00 0.209D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.63D-03 MaxDP=1.39D-01 DE= 5.12D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: E= -618.829501471438 Delta-E= -0.760559051437 Rises=F Damp=F DIIS: error= 3.38D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.829501471438 IErMin= 6 ErrMin= 3.38D-02 ErrMax= 3.38D-02 EMaxC= 1.00D+00 BMatC= 1.22D-01 BMatP= 5.30D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01 0.235D+00-0.185D-01 0.246D+00 0.481D-01 0.462D+00 Coeff: 0.271D-01 0.235D+00-0.185D-01 0.246D+00 0.481D-01 0.462D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.84D-03 MaxDP=4.79D-02 DE=-7.61D-01 OVMax= 9.98D-02 Cycle 7 Pass 1 IDiag 1: E= -618.896839913958 Delta-E= -0.067338442519 Rises=F Damp=F DIIS: error= 1.52D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.896839913958 IErMin= 7 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D+00 BMatC= 3.36D-02 BMatP= 1.22D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02 0.134D+00-0.172D-02 0.402D-01-0.875D-01 0.315D+00 Coeff-Com: 0.598D+00 Coeff: 0.230D-02 0.134D+00-0.172D-02 0.402D-01-0.875D-01 0.315D+00 Coeff: 0.598D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=2.50D-02 DE=-6.73D-02 OVMax= 2.69D-02 Cycle 8 Pass 1 IDiag 1: E= -618.918182225421 Delta-E= -0.021342311463 Rises=F Damp=F DIIS: error= 3.33D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.918182225421 IErMin= 8 ErrMin= 3.33D-03 ErrMax= 3.33D-03 EMaxC= 1.00D+00 BMatC= 2.18D-03 BMatP= 3.36D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02 0.553D-01 0.492D-03 0.490D-02-0.429D-01 0.641D-01 Coeff-Com: 0.352D+00 0.564D+00 Coeff: 0.248D-02 0.553D-01 0.492D-03 0.490D-02-0.429D-01 0.641D-01 Coeff: 0.352D+00 0.564D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.80D-04 MaxDP=1.47D-02 DE=-2.13D-02 OVMax= 2.99D-02 Cycle 9 Pass 1 IDiag 1: E= -618.919608096497 Delta-E= -0.001425871076 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.919608096497 IErMin= 9 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D+00 BMatC= 3.99D-04 BMatP= 2.18D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03 0.667D-02-0.513D-04-0.102D-01-0.272D-03-0.403D-01 Coeff-Com: 0.776D-01 0.295D+00 0.672D+00 Coeff: 0.145D-03 0.667D-02-0.513D-04-0.102D-01-0.272D-03-0.403D-01 Coeff: 0.776D-01 0.295D+00 0.672D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=5.89D-03 DE=-1.43D-03 OVMax= 1.29D-02 Cycle 10 Pass 1 IDiag 1: E= -618.920049115515 Delta-E= -0.000441019017 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.920049115515 IErMin=10 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D+00 BMatC= 1.49D-05 BMatP= 3.99D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03 0.389D-02-0.239D-04-0.711D-02 0.272D-03-0.277D-01 Coeff-Com: 0.489D-01 0.192D+00 0.447D+00 0.342D+00 Coeff: 0.136D-03 0.389D-02-0.239D-04-0.711D-02 0.272D-03-0.277D-01 Coeff: 0.489D-01 0.192D+00 0.447D+00 0.342D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=8.37D-04 DE=-4.41D-04 OVMax= 9.96D-04 Cycle 11 Pass 1 IDiag 1: E= -618.920061137527 Delta-E= -0.000012022013 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.920061137527 IErMin=11 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D+00 BMatC= 9.48D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-04 0.501D-03 0.473D-05-0.149D-02 0.265D-03-0.565D-02 Coeff-Com: 0.818D-02 0.362D-01 0.869D-01 0.203D+00 0.672D+00 Coeff: 0.506D-04 0.501D-03 0.473D-05-0.149D-02 0.265D-03-0.565D-02 Coeff: 0.818D-02 0.362D-01 0.869D-01 0.203D+00 0.672D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.25D-04 DE=-1.20D-05 OVMax= 6.89D-04 Cycle 12 Pass 1 IDiag 1: E= -618.920061934745 Delta-E= -0.000000797218 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.920061934745 IErMin=12 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D+00 BMatC= 8.55D-08 BMatP= 9.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-05-0.295D-04 0.319D-06-0.342D-03 0.334D-04-0.104D-02 Coeff-Com: 0.118D-02 0.785D-02 0.190D-01 0.702D-01 0.293D+00 0.610D+00 Coeff: 0.401D-05-0.295D-04 0.319D-06-0.342D-03 0.334D-04-0.104D-02 Coeff: 0.118D-02 0.785D-02 0.190D-01 0.702D-01 0.293D+00 0.610D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=9.48D-05 DE=-7.97D-07 OVMax= 3.49D-04 Cycle 13 Pass 1 IDiag 1: E= -618.920062034246 Delta-E= -0.000000099501 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.920062034246 IErMin=13 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D+00 BMatC= 3.76D-08 BMatP= 8.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-05-0.495D-04 0.713D-06 0.893D-06-0.809D-05 0.460D-04 Coeff-Com: -0.755D-04 0.175D-02 0.404D-02 0.213D-01 0.921D-01 0.324D+00 Coeff-Com: 0.557D+00 Coeff: 0.218D-05-0.495D-04 0.713D-06 0.893D-06-0.809D-05 0.460D-04 Coeff: -0.755D-04 0.175D-02 0.404D-02 0.213D-01 0.921D-01 0.324D+00 Coeff: 0.557D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=3.01D-05 DE=-9.95D-08 OVMax= 1.05D-04 Cycle 14 Pass 1 IDiag 1: E= -618.920062068659 Delta-E= -0.000000034413 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.920062068659 IErMin=14 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D+00 BMatC= 1.98D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-06-0.144D-04-0.874D-07 0.136D-04-0.953D-05 0.133D-03 Coeff-Com: -0.512D-04 0.435D-04 0.149D-03-0.117D-02-0.850D-02 0.102D-01 Coeff-Com: 0.850D-01 0.914D+00 Coeff: -0.130D-06-0.144D-04-0.874D-07 0.136D-04-0.953D-05 0.133D-03 Coeff: -0.512D-04 0.435D-04 0.149D-03-0.117D-02-0.850D-02 0.102D-01 Coeff: 0.850D-01 0.914D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=5.27D-06 DE=-3.44D-08 OVMax= 2.06D-05 Cycle 15 Pass 1 IDiag 1: E= -618.920062070299 Delta-E= -0.000000001640 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -618.920062070299 IErMin=15 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D+00 BMatC= 4.81D-11 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-07 0.419D-07 0.490D-07-0.170D-05-0.268D-05 0.210D-04 Coeff-Com: 0.316D-04-0.857D-04-0.259D-03-0.175D-02-0.706D-02-0.207D-01 Coeff-Com: -0.154D-01 0.129D+00 0.916D+00 Coeff: -0.765D-07 0.419D-07 0.490D-07-0.170D-05-0.268D-05 0.210D-04 Coeff: 0.316D-04-0.857D-04-0.259D-03-0.175D-02-0.706D-02-0.207D-01 Coeff: -0.154D-01 0.129D+00 0.916D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.68D-06 DE=-1.64D-09 OVMax= 3.66D-06 Cycle 16 Pass 1 IDiag 1: E= -618.920062070350 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -618.920062070350 IErMin=16 ErrMin= 5.53D-08 ErrMax= 5.53D-08 EMaxC= 1.00D+00 BMatC= 5.09D-13 BMatP= 4.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-07 0.305D-06 0.919D-08-0.168D-06 0.164D-07-0.441D-06 Coeff-Com: 0.201D-05-0.390D-05-0.474D-04-0.150D-03-0.194D-03-0.737D-03 Coeff-Com: -0.510D-02-0.284D-02 0.515D-01 0.958D+00 Coeff: -0.166D-07 0.305D-06 0.919D-08-0.168D-06 0.164D-07-0.441D-06 Coeff: 0.201D-05-0.390D-05-0.474D-04-0.150D-03-0.194D-03-0.737D-03 Coeff: -0.510D-02-0.284D-02 0.515D-01 0.958D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.34D-07 DE=-5.15D-11 OVMax= 1.24D-06 Cycle 17 Pass 1 IDiag 1: E= -618.920062070351 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -618.920062070351 IErMin=17 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D+00 BMatC= 8.39D-14 BMatP= 5.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.56D-14 Inversion failed. Reducing to 16 matrices. Coeff-Com: 0.174D-08 0.177D-07 0.499D-07 0.103D-06-0.123D-05-0.907D-06 Coeff-Com: 0.244D-05 0.771D-05 0.698D-04 0.218D-03 0.585D-03 0.109D-02 Coeff-Com: -0.475D-02-0.301D-01 0.624D-01 0.970D+00 Coeff: 0.174D-08 0.177D-07 0.499D-07 0.103D-06-0.123D-05-0.907D-06 Coeff: 0.244D-05 0.771D-05 0.698D-04 0.218D-03 0.585D-03 0.109D-02 Coeff: -0.475D-02-0.301D-01 0.624D-01 0.970D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=4.84D-08 DE=-1.25D-12 OVMax= 1.81D-07 SCF Done: E(RB+HF-LYP) = -618.920062070 A.U. after 17 cycles Convg = 0.5336D-08 -V/T = 2.2899 S**2 = 0.0000 KE= 4.798046371960D+02 PE=-2.128966800414D+03 EE= 7.114823417262D+02 Leave Link 502 at Mon May 26 17:43:24 2008, MaxMem= 1468006400 cpu: 17.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 644 LenP2D= 3285. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:43:25 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:43:25 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 May 26 17:43:29 2008, MaxMem= 1468006400 cpu: 8.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.51417712D-01 1.57008436D-01-8.70102282D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001962252 0.000797258 0.003581189 2 6 0.002525991 -0.010086710 0.002149900 3 8 -0.001937387 0.009735604 -0.004493333 4 29 0.009819016 -0.000677388 -0.001599204 5 6 -0.012021392 -0.000751297 0.001463949 6 8 0.003576024 0.000982533 -0.001102500 ------------------------------------------------------------------- Cartesian Forces: Max 0.012021392 RMS 0.005324996 Leave Link 716 at Mon May 26 17:43:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010665745 RMS 0.005064834 Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.26D+00 RLast= 1.48D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15247 R2 0.00054 0.13963 R3 -0.00661 0.00958 0.93981 R4 -0.00344 0.00176 -0.06680 0.10054 R5 0.00063 -0.00026 0.01348 0.00121 1.20370 A1 0.00163 -0.00071 0.03433 0.00339 -0.00035 A2 0.00154 -0.00051 0.03608 0.00195 -0.00004 A3 0.00211 -0.00098 0.04321 0.00487 -0.00055 A4 0.00342 -0.00164 0.06891 0.00832 -0.00099 D1 0.00055 -0.00027 0.01094 0.00142 -0.00018 D2 -0.00007 0.00003 -0.00140 -0.00016 0.00002 D3 0.00009 -0.00005 0.00173 0.00029 -0.00004 A1 A2 A3 A4 D1 A1 0.24896 A2 -0.00026 0.25059 A3 -0.00161 -0.00065 0.24758 A4 -0.00285 -0.00134 -0.00421 0.24272 D1 -0.00050 -0.00027 -0.00073 -0.00126 0.02894 D2 0.00005 0.00002 0.00008 0.00014 0.00002 D3 -0.00011 -0.00007 -0.00016 -0.00026 -0.00004 D2 D3 D2 0.06941 D3 0.00001 0.01076 Eigenvalues --- 0.01075 0.02867 0.06940 0.09250 0.13960 Eigenvalues --- 0.15251 0.22982 0.25000 0.25000 0.25039 Eigenvalues --- 0.95706 1.20441 RFO step: Lambda=-8.87937910D-04. Quartic linear search produced a step of 0.25584. Iteration 1 RMS(Cart)= 0.06246234 RMS(Int)= 0.00144420 Iteration 2 RMS(Cart)= 0.00143041 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69112 -0.00141 -0.00698 -0.00341 -0.01039 3.68074 R2 4.34807 0.00128 0.00352 0.00720 0.01072 4.35879 R3 2.22289 -0.01067 -0.02351 0.00175 -0.02176 2.20113 R4 3.89378 -0.00840 -0.02236 -0.06458 -0.08694 3.80684 R5 2.21526 0.00143 0.00023 0.00134 0.00157 2.21683 A1 2.60690 0.00379 0.00324 0.01594 0.01919 2.62608 A2 2.60705 0.00366 0.00129 0.01708 0.01837 2.62542 A3 2.46404 0.00490 0.00487 0.01995 0.02482 2.48886 A4 2.42488 0.00793 0.00848 0.03171 0.04019 2.46506 D1 -0.41474 0.00170 0.01266 0.02696 0.03962 -0.37512 D2 0.29738 -0.00017 -0.00058 -0.00207 -0.00264 0.29474 D3 -0.07200 0.00047 0.00727 -0.00707 0.00020 -0.07180 Item Value Threshold Converged? Maximum Force 0.010666 0.000450 NO RMS Force 0.005065 0.000300 NO Maximum Displacement 0.116469 0.001800 NO RMS Displacement 0.062165 0.001200 NO Predicted change in Energy=-9.646677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:43:30 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 0.378079 4.795311 -3.401667 2 6 0 -0.534052 3.488306 -2.282053 3 8 0 -0.509362 2.538071 -1.608874 4 29 0 2.304859 5.882923 -4.053498 5 6 0 4.314284 5.767449 -3.969478 6 8 0 5.174640 5.118829 -3.505550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.947762 0.000000 3 O 3.016088 1.164786 0.000000 4 Cu 2.306570 4.114805 5.008399 0.000000 5 C 4.094042 5.616783 6.266490 2.014493 0.000000 6 O 4.808582 6.061742 6.524230 3.019889 1.173094 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 3.9688714 0.7249924 0.6136038 Leave Link 202 at Mon May 26 17:43:30 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 319.5122959708 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:43:30 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= 666 NPrTT= 4804 LenC2= 644 LenP2D= 3285. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:43:31 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:43:31 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= -408.848669623433 Leave Link 401 at Mon May 26 17:43:32 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.916704586725 DIIS: error= 5.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.916704586725 IErMin= 1 ErrMin= 5.97D-03 ErrMax= 5.97D-03 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.19D-03 MaxDP=2.78D-02 OVMax= 2.83D-02 Cycle 2 Pass 1 IDiag 1: E= -618.921150497409 Delta-E= -0.004445910684 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.921150497409 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.356D-01 0.964D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.351D-01 0.965D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=7.94D-03 DE=-4.45D-03 OVMax= 1.11D-02 Cycle 3 Pass 1 IDiag 1: E= -618.920701380256 Delta-E= 0.000449117153 Rises=F Damp=F DIIS: error= 3.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.921150497409 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 3.26D-03 EMaxC= 1.00D-01 BMatC= 7.77D-04 BMatP= 1.61D-04 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.541D-01 0.733D+00 0.321D+00 Coeff-En: 0.000D+00 0.756D+00 0.244D+00 Coeff: -0.805D-02 0.753D+00 0.255D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=5.46D-03 DE= 4.49D-04 OVMax= 6.95D-03 Cycle 4 Pass 1 IDiag 1: E= -618.921308107203 Delta-E= -0.000606726947 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.921308107203 IErMin= 4 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: -0.228D-01 0.235D+00 0.154D-01 0.772D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-01 0.234D+00 0.154D-01 0.773D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=9.82D-04 DE=-6.07D-04 OVMax= 1.57D-03 Cycle 5 Pass 1 IDiag 1: E= -618.921313065560 Delta-E= -0.000004958357 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.921313065560 IErMin= 4 ErrMin= 3.90D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.103D-01 0.738D-01-0.385D-01 0.644D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.371D+00 0.629D+00 Coeff: -0.103D-01 0.736D-01-0.383D-01 0.643D+00 0.332D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=4.76D-04 DE=-4.96D-06 OVMax= 5.79D-04 Cycle 6 Pass 1 IDiag 1: E= -618.921320340800 Delta-E= -0.000007275240 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.921320340800 IErMin= 6 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02-0.643D-03-0.216D-01 0.207D+00 0.164D+00 0.653D+00 Coeff: -0.108D-02-0.643D-03-0.216D-01 0.207D+00 0.164D+00 0.653D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=1.09D-04 DE=-7.28D-06 OVMax= 4.82D-04 Cycle 7 Pass 1 IDiag 1: E= -618.921320565574 Delta-E= -0.000000224774 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.921320565574 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.826D-02-0.666D-02 0.335D-01 0.457D-01 0.324D+00 Coeff-Com: 0.611D+00 Coeff: 0.425D-03-0.826D-02-0.666D-02 0.335D-01 0.457D-01 0.324D+00 Coeff: 0.611D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=3.31D-05 DE=-2.25D-07 OVMax= 1.38D-04 Cycle 8 Pass 1 IDiag 1: E= -618.921320593331 Delta-E= -0.000000027757 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.921320593331 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.495D-02-0.295D-02 0.867D-02 0.164D-01 0.144D+00 Coeff-Com: 0.277D+00 0.562D+00 Coeff: 0.336D-03-0.495D-02-0.295D-02 0.867D-02 0.164D-01 0.144D+00 Coeff: 0.277D+00 0.562D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=1.85D-05 DE=-2.78D-08 OVMax= 2.51D-05 Cycle 9 Pass 1 IDiag 1: E= -618.921320593229 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -618.921320593331 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 4.48D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.165D-02-0.737D-04-0.700D-02-0.303D-02 0.206D-01 Coeff-Com: 0.732D-01 0.521D+00 0.396D+00 Coeff: 0.169D-03-0.165D-02-0.737D-04-0.700D-02-0.303D-02 0.206D-01 Coeff: 0.732D-01 0.521D+00 0.396D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=9.60D-06 DE= 1.02D-10 OVMax= 1.62D-05 Cycle 10 Pass 1 IDiag 1: E= -618.921320595065 Delta-E= -0.000000001836 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.921320595065 IErMin=10 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-04-0.784D-03 0.223D-04-0.419D-02-0.259D-02 0.547D-02 Coeff-Com: 0.214D-01 0.292D+00 0.280D+00 0.409D+00 Coeff: 0.866D-04-0.784D-03 0.223D-04-0.419D-02-0.259D-02 0.547D-02 Coeff: 0.214D-01 0.292D+00 0.280D+00 0.409D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.08D-06 DE=-1.84D-09 OVMax= 7.69D-06 Cycle 11 Pass 1 IDiag 1: E= -618.921320595187 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.921320595187 IErMin=11 ErrMin= 4.69D-07 ErrMax= 4.69D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.823D-04 0.522D-04-0.116D-02-0.119D-02-0.236D-02 Coeff-Com: -0.323D-02 0.562D-01 0.962D-01 0.336D+00 0.520D+00 Coeff: 0.129D-04-0.823D-04 0.522D-04-0.116D-02-0.119D-02-0.236D-02 Coeff: -0.323D-02 0.562D-01 0.962D-01 0.336D+00 0.520D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.17D-06 DE=-1.22D-10 OVMax= 2.43D-06 Cycle 12 Pass 1 IDiag 1: E= -618.921320595210 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.921320595210 IErMin=12 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-05 0.460D-04 0.291D-04-0.925D-04-0.180D-03-0.156D-02 Coeff-Com: -0.434D-02-0.720D-02 0.426D-02 0.111D+00 0.199D+00 0.699D+00 Coeff: -0.292D-05 0.460D-04 0.291D-04-0.925D-04-0.180D-03-0.156D-02 Coeff: -0.434D-02-0.720D-02 0.426D-02 0.111D+00 0.199D+00 0.699D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=3.30D-07 DE=-2.32D-11 OVMax= 1.64D-06 Cycle 13 Pass 1 IDiag 1: E= -618.921320595212 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.921320595212 IErMin=13 ErrMin= 3.70D-08 ErrMax= 3.70D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-05 0.528D-04 0.853D-05 0.214D-03 0.149D-03-0.471D-03 Coeff-Com: -0.240D-02-0.159D-01-0.155D-01 0.173D-02 0.261D-01 0.373D+00 Coeff-Com: 0.633D+00 Coeff: -0.517D-05 0.528D-04 0.853D-05 0.214D-03 0.149D-03-0.471D-03 Coeff: -0.240D-02-0.159D-01-0.155D-01 0.173D-02 0.261D-01 0.373D+00 Coeff: 0.633D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.39D-07 DE=-1.82D-12 OVMax= 5.64D-07 Cycle 14 Pass 1 IDiag 1: E= -618.921320595212 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.50D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -618.921320595212 IErMin=14 ErrMin= 3.50D-09 ErrMax= 3.50D-09 EMaxC= 1.00D-01 BMatC= 1.71D-15 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-06 0.306D-05-0.582D-06 0.219D-04 0.223D-04 0.102D-04 Coeff-Com: 0.592D-05-0.131D-02-0.147D-02-0.634D-02-0.583D-02-0.105D-03 Coeff-Com: 0.342D-01 0.981D+00 Coeff: -0.396D-06 0.306D-05-0.582D-06 0.219D-04 0.223D-04 0.102D-04 Coeff: 0.592D-05-0.131D-02-0.147D-02-0.634D-02-0.583D-02-0.105D-03 Coeff: 0.342D-01 0.981D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=1.90D-08 DE= 0.00D+00 OVMax= 6.68D-08 SCF Done: E(RB+HF-LYP) = -618.921320595 A.U. after 14 cycles Convg = 0.1758D-08 -V/T = 2.2900 S**2 = 0.0000 KE= 4.797996271807D+02 PE=-2.130370633426D+03 EE= 7.121373896789D+02 Leave Link 502 at Mon May 26 17:43:37 2008, MaxMem= 1468006400 cpu: 14.7 (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= 666 NPrTT= 4804 LenC2= 644 LenP2D= 3285. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:43:38 2008, MaxMem= 1468006400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:43:38 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 May 26 17:43:41 2008, MaxMem= 1468006400 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.75608462D-01 1.25519920D-01-6.73969560D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001124118 0.001559980 0.002696510 2 6 0.001242268 0.007298967 -0.009492716 3 8 -0.001082860 -0.008213810 0.007828647 4 29 0.006542265 -0.000726527 -0.001555536 5 6 -0.007879131 -0.001544534 0.002116906 6 8 0.002301576 0.001625925 -0.001593812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492716 RMS 0.004778439 Leave Link 716 at Mon May 26 17:43:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011205067 RMS 0.004646196 Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.30D+00 RLast= 1.13D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15333 R2 0.00061 0.13920 R3 0.02093 0.00405 1.68648 R4 -0.00456 0.00479 -0.04746 0.07976 R5 -0.00006 -0.00053 -0.01229 0.00362 1.20411 A1 0.00427 -0.00309 0.07332 0.01840 -0.00367 A2 0.00419 -0.00285 0.07584 0.01668 -0.00337 A3 0.00561 -0.00408 0.09562 0.02440 -0.00492 A4 0.00806 -0.00625 0.12942 0.03778 -0.00703 D1 0.00084 -0.00066 0.01288 0.00394 -0.00060 D2 -0.00015 0.00011 -0.00246 -0.00068 0.00012 D3 0.00004 0.00000 0.00095 -0.00003 0.00003 A1 A2 A3 A4 D1 A1 0.24174 A2 -0.00723 0.24387 A3 -0.01091 -0.00960 0.23561 A4 -0.01815 -0.01613 -0.02395 0.21084 D1 -0.00203 -0.00176 -0.00271 -0.00435 0.02866 D2 0.00032 0.00028 0.00043 0.00070 0.00008 D3 0.00004 0.00008 0.00004 0.00006 -0.00001 D2 D3 D2 0.06940 D3 0.00000 0.01075 Eigenvalues --- 0.01075 0.02600 0.04994 0.06946 0.13929 Eigenvalues --- 0.15262 0.18906 0.25000 0.25008 0.25021 Eigenvalues --- 1.20382 1.71249 RFO step: Lambda=-9.87526098D-04. Quartic linear search produced a step of 0.91337. Iteration 1 RMS(Cart)= 0.12256169 RMS(Int)= 0.00565505 Iteration 2 RMS(Cart)= 0.00541015 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00001597 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 3.68074 -0.00042 -0.00949 -0.00363 -0.01311 3.66762 R2 4.35879 0.00079 0.00979 0.00693 0.01672 4.37551 R3 2.20113 0.01121 -0.01987 0.01041 -0.00946 2.19166 R4 3.80684 -0.00555 -0.07941 -0.05710 -0.13650 3.67034 R5 2.21683 0.00016 0.00143 -0.00010 0.00134 2.21816 A1 2.62608 0.00365 0.01752 0.02011 0.03763 2.66371 A2 2.62542 0.00345 0.01678 0.01796 0.03473 2.66015 A3 2.48886 0.00482 0.02267 0.02706 0.04973 2.53859 A4 2.46506 0.00713 0.03671 0.03953 0.07624 2.54130 D1 -0.37512 0.00151 0.03619 0.04582 0.08201 -0.29311 D2 0.29474 -0.00016 -0.00242 -0.00268 -0.00509 0.28965 D3 -0.07180 0.00049 0.00018 0.04056 0.04075 -0.03105 Item Value Threshold Converged? Maximum Force 0.011205 0.000450 NO RMS Force 0.004646 0.000300 NO Maximum Displacement 0.233977 0.001800 NO RMS Displacement 0.122909 0.001200 NO Predicted change in Energy=-1.046377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:43:42 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 0.415881 4.752197 -3.366424 2 6 0 -0.570600 3.469962 -2.294265 3 8 0 -0.633177 2.546189 -1.595829 4 29 0 2.361941 5.829720 -4.009047 5 6 0 4.303270 5.785140 -3.968764 6 8 0 5.251135 5.207681 -3.586791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.940823 0.000000 3 O 3.016952 1.159778 0.000000 4 Cu 2.315420 4.136270 5.057265 0.000000 5 C 4.067135 5.649655 6.363186 1.942259 0.000000 6 O 4.861657 6.211512 6.758151 2.985411 1.173802 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 4.5667825 0.6965773 0.6049910 Leave Link 202 at Mon May 26 17:43:42 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 320.1228400793 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:43:42 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 643 LenP2D= 3282. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:43:43 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:43:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -408.991227413592 Leave Link 401 at Mon May 26 17:43:44 2008, MaxMem= 1468006400 cpu: 1.5 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.904917330350 DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.904917330350 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 7.46D-03 BMatP= 7.46D-03 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.73D-03 MaxDP=1.25D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -618.113481670148 Delta-E= 0.791435660201 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.12D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -618.904917330350 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 1.12D-01 EMaxC= 1.00D+00 BMatC= 1.01D+00 BMatP= 7.46D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.773D-02 Coeff: 0.992D+00 0.773D-02 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.31D-03 MaxDP=5.27D-02 DE= 7.91D-01 OVMax= 1.31D-01 Cycle 3 Pass 1 IDiag 1: E= -618.921480414875 Delta-E= -0.807998744726 Rises=F Damp=F DIIS: error= 3.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -618.921480414875 IErMin= 3 ErrMin= 3.12D-03 ErrMax= 3.12D-03 EMaxC= 1.00D+00 BMatC= 1.25D-03 BMatP= 7.46D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-01 0.260D-01 0.957D+00 Coeff: 0.171D-01 0.260D-01 0.957D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.20D-04 MaxDP=1.57D-02 DE=-8.08D-01 OVMax= 2.20D-02 Cycle 4 Pass 1 IDiag 1: E= -618.920451271196 Delta-E= 0.001029143678 Rises=F Damp=F DIIS: error= 4.08D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -618.921480414875 IErMin= 3 ErrMin= 3.12D-03 ErrMax= 4.08D-03 EMaxC= 1.00D+00 BMatC= 2.62D-03 BMatP= 1.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.213D-01 0.722D+00 0.308D+00 Coeff: -0.517D-01 0.213D-01 0.722D+00 0.308D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=1.25D-02 DE= 1.03D-03 OVMax= 1.53D-02 Cycle 5 Pass 1 IDiag 1: E= -618.922499129751 Delta-E= -0.002047858555 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.922499129751 IErMin= 5 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D+00 BMatC= 2.99D-05 BMatP= 1.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.654D-02 0.208D+00 0.129D+00 0.676D+00 Coeff: -0.188D-01 0.654D-02 0.208D+00 0.129D+00 0.676D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=1.71D-03 DE=-2.05D-03 OVMax= 7.29D-03 Cycle 6 Pass 1 IDiag 1: E= -618.922500197785 Delta-E= -0.000001068034 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.922500197785 IErMin= 5 ErrMin= 3.67D-04 ErrMax= 4.63D-04 EMaxC= 1.00D+00 BMatC= 3.86D-05 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.271D-02 0.399D-01 0.432D-01 0.530D+00 0.389D+00 Coeff: -0.498D-02 0.271D-02 0.399D-01 0.432D-01 0.530D+00 0.389D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.20D-05 MaxDP=9.39D-04 DE=-1.07D-06 OVMax= 2.49D-03 Cycle 7 Pass 1 IDiag 1: E= -618.922536076257 Delta-E= -0.000035878472 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.922536076257 IErMin= 7 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D+00 BMatC= 2.92D-06 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03 0.942D-03-0.117D-01 0.616D-02 0.282D+00 0.263D+00 Coeff-Com: 0.459D+00 Coeff: 0.329D-03 0.942D-03-0.117D-01 0.616D-02 0.282D+00 0.263D+00 Coeff: 0.459D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=3.94D-04 DE=-3.59D-05 OVMax= 1.17D-03 Cycle 8 Pass 1 IDiag 1: E= -618.922538758325 Delta-E= -0.000002682068 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.922538758325 IErMin= 8 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D+00 BMatC= 3.17D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03 0.168D-03-0.913D-02-0.608D-03 0.981D-01 0.102D+00 Coeff-Com: 0.283D+00 0.526D+00 Coeff: 0.480D-03 0.168D-03-0.913D-02-0.608D-03 0.981D-01 0.102D+00 Coeff: 0.283D+00 0.526D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.00D-04 DE=-2.68D-06 OVMax= 3.15D-04 Cycle 9 Pass 1 IDiag 1: E= -618.922539027832 Delta-E= -0.000000269507 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.922539027832 IErMin= 9 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D+00 BMatC= 1.28D-07 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03 0.119D-04-0.663D-02-0.157D-02 0.457D-01 0.517D-01 Coeff-Com: 0.176D+00 0.416D+00 0.319D+00 Coeff: 0.416D-03 0.119D-04-0.663D-02-0.157D-02 0.457D-01 0.517D-01 Coeff: 0.176D+00 0.416D+00 0.319D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=7.39D-05 DE=-2.70D-07 OVMax= 8.36D-05 Cycle 10 Pass 1 IDiag 1: E= -618.922539123698 Delta-E= -0.000000095866 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.922539123698 IErMin=10 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D+00 BMatC= 2.58D-09 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.228D-04-0.157D-02-0.909D-03 0.150D-02 0.344D-02 Coeff-Com: 0.278D-01 0.867D-01 0.139D+00 0.744D+00 Coeff: 0.120D-03-0.228D-04-0.157D-02-0.909D-03 0.150D-02 0.344D-02 Coeff: 0.278D-01 0.867D-01 0.139D+00 0.744D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.10D-05 DE=-9.59D-08 OVMax= 5.35D-05 Cycle 11 Pass 1 IDiag 1: E= -618.922539127318 Delta-E= -0.000000003619 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.922539127318 IErMin=11 ErrMin= 9.15D-07 ErrMax= 9.15D-07 EMaxC= 1.00D+00 BMatC= 1.08D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-04-0.103D-04-0.275D-03-0.275D-03-0.155D-02-0.894D-03 Coeff-Com: 0.104D-02 0.600D-02 0.306D-01 0.247D+00 0.718D+00 Coeff: 0.239D-04-0.103D-04-0.275D-03-0.275D-03-0.155D-02-0.894D-03 Coeff: 0.104D-02 0.600D-02 0.306D-01 0.247D+00 0.718D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=3.34D-06 DE=-3.62D-09 OVMax= 1.78D-05 Cycle 12 Pass 1 IDiag 1: E= -618.922539127490 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.922539127490 IErMin=12 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D+00 BMatC= 5.65D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-05-0.148D-05 0.132D-03 0.497D-04-0.768D-03-0.546D-03 Coeff-Com: -0.344D-02-0.133D-01-0.698D-02-0.295D-02 0.349D+00 0.678D+00 Coeff: -0.973D-05-0.148D-05 0.132D-03 0.497D-04-0.768D-03-0.546D-03 Coeff: -0.344D-02-0.133D-01-0.698D-02-0.295D-02 0.349D+00 0.678D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.63D-06 DE=-1.73D-10 OVMax= 7.12D-06 Cycle 13 Pass 1 IDiag 1: E= -618.922539127568 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.922539127568 IErMin=13 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D+00 BMatC= 3.30D-12 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-05 0.514D-06 0.631D-04 0.474D-04-0.108D-03 0.617D-04 Coeff-Com: -0.104D-02-0.483D-02-0.459D-02-0.235D-01 0.286D-01 0.178D+00 Coeff-Com: 0.828D+00 Coeff: -0.488D-05 0.514D-06 0.631D-04 0.474D-04-0.108D-03 0.617D-04 Coeff: -0.104D-02-0.483D-02-0.459D-02-0.235D-01 0.286D-01 0.178D+00 Coeff: 0.828D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=3.91D-07 DE=-7.80D-11 OVMax= 2.13D-06 Cycle 14 Pass 1 IDiag 1: E= -618.922539127573 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.922539127573 IErMin=14 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D+00 BMatC= 2.79D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-06 0.148D-06-0.444D-05-0.373D-05 0.115D-04-0.289D-04 Coeff-Com: 0.515D-04 0.507D-03-0.556D-04-0.532D-03-0.107D-01-0.134D-01 Coeff-Com: 0.256D-01 0.999D+00 Coeff: 0.401D-06 0.148D-06-0.444D-05-0.373D-05 0.115D-04-0.289D-04 Coeff: 0.515D-04 0.507D-03-0.556D-04-0.532D-03-0.107D-01-0.134D-01 Coeff: 0.256D-01 0.999D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=7.44D-08 DE=-4.55D-12 OVMax= 3.37D-07 SCF Done: E(RB+HF-LYP) = -618.922539128 A.U. after 14 cycles Convg = 0.8520D-08 -V/T = 2.2901 S**2 = 0.0000 KE= 4.797346635712D+02 PE=-2.131361809703D+03 EE= 7.125817669246D+02 Leave Link 502 at Mon May 26 17:43:48 2008, MaxMem= 1468006400 cpu: 14.6 (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= 666 NPrTT= 4804 LenC2= 643 LenP2D= 3282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:43:49 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:43:49 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 May 26 17:43:53 2008, MaxMem= 1468006400 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.77356334D-01 1.14827833D-01-6.27511601D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000074636 0.002132133 0.001375694 2 6 0.001565529 0.014481164 -0.014228930 3 8 -0.002040331 -0.015756983 0.013425999 4 29 -0.001428694 -0.000792760 -0.000978960 5 6 0.001612637 -0.002284161 0.002120842 6 8 0.000216222 0.002220606 -0.001714645 ------------------------------------------------------------------- Cartesian Forces: Max 0.015756983 RMS 0.006982622 Leave Link 716 at Mon May 26 17:43:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020753636 RMS 0.006465889 Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 1.96D-01 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15376 R2 0.00026 0.13926 R3 0.02269 -0.00401 1.48902 R4 0.00145 0.00278 0.07141 0.10849 R5 -0.00169 0.00032 -0.03611 -0.00648 1.20706 A1 0.00463 -0.00426 0.05211 0.02738 -0.00446 A2 0.00353 -0.00353 0.03758 0.02134 -0.00292 A3 0.00681 -0.00596 0.07965 0.03960 -0.00694 A4 0.00832 -0.00820 0.08458 0.05084 -0.00743 D1 0.00104 -0.00096 0.01122 0.00547 -0.00058 D2 -0.00013 0.00014 -0.00130 -0.00081 0.00010 D3 0.00019 -0.00012 0.00247 0.00043 0.00004 A1 A2 A3 A4 D1 A1 0.23595 A2 -0.01310 0.23817 A3 -0.01832 -0.01741 0.22639 A4 -0.02940 -0.02695 -0.03882 0.18931 D1 -0.00354 -0.00304 -0.00479 -0.00730 0.02819 D2 0.00054 0.00048 0.00073 0.00110 0.00013 D3 -0.00042 -0.00026 -0.00063 -0.00088 -0.00019 D2 D3 D2 0.06939 D3 0.00002 0.01067 Eigenvalues --- 0.01060 0.02302 0.05193 0.06951 0.13919 Eigenvalues --- 0.15194 0.18450 0.25000 0.25007 0.25087 Eigenvalues --- 1.20255 1.51148 RFO step: Lambda=-6.08103077D-04. Quartic linear search produced a step of 0.26291. Iteration 1 RMS(Cart)= 0.08917910 RMS(Int)= 0.00252845 Iteration 2 RMS(Cart)= 0.00280007 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000466 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 3.66762 0.00065 -0.00345 0.00086 -0.00259 3.66503 R2 4.37551 0.00010 0.00440 0.00322 0.00762 4.38313 R3 2.19166 0.02075 -0.00249 0.01148 0.00900 2.20066 R4 3.67034 0.00183 -0.03589 -0.00042 -0.03631 3.63403 R5 2.21816 -0.00148 0.00035 -0.00082 -0.00047 2.21769 A1 2.66371 0.00306 0.00989 0.01618 0.02607 2.68978 A2 2.66015 0.00223 0.00913 0.01233 0.02146 2.68162 A3 2.53859 0.00460 0.01308 0.02363 0.03671 2.57530 A4 2.54130 0.00531 0.02004 0.02993 0.04998 2.59128 D1 -0.29311 0.00113 0.02156 0.03790 0.05946 -0.23365 D2 0.28965 -0.00010 -0.00134 -0.00183 -0.00317 0.28648 D3 -0.03105 0.00028 0.01071 0.01169 0.02241 -0.00864 Item Value Threshold Converged? Maximum Force 0.020754 0.000450 NO RMS Force 0.006466 0.000300 NO Maximum Displacement 0.173291 0.001800 NO RMS Displacement 0.090386 0.001200 NO Predicted change in Energy=-4.058628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:43:53 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 0.434569 4.722728 -3.341041 2 6 0 -0.602935 3.456732 -2.300697 3 8 0 -0.724879 2.546338 -1.584832 4 29 0 2.391767 5.792025 -3.978098 5 6 0 4.314794 5.796528 -3.971138 6 8 0 5.315133 5.276538 -3.645314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.939452 0.000000 3 O 3.027419 1.164539 0.000000 4 Cu 2.319453 4.151566 5.096635 0.000000 5 C 4.075073 5.696409 6.454185 1.923045 0.000000 6 O 4.921300 6.335867 6.941277 2.987062 1.173554 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 5.0330143 0.6744334 0.5953383 Leave Link 202 at Mon May 26 17:43:54 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 319.4172384422 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:43:54 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= 666 NPrTT= 4804 LenC2= 643 LenP2D= 3277. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:43:55 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:43:56 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= -408.865843809634 Leave Link 401 at Mon May 26 17:43:56 2008, MaxMem= 1468006400 cpu: 1.8 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.915139369073 DIIS: error= 7.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.915139369073 IErMin= 1 ErrMin= 7.58D-03 ErrMax= 7.58D-03 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.52D-03 MaxDP=3.41D-02 OVMax= 3.38D-02 Cycle 2 Pass 1 IDiag 1: E= -618.922897803267 Delta-E= -0.007758434194 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.922897803267 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.188D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.186D-01 0.102D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=7.76D-03 DE=-7.76D-03 OVMax= 1.15D-02 Cycle 3 Pass 1 IDiag 1: E= -618.921969755952 Delta-E= 0.000928047315 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.922897803267 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 3.37D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.79D-04 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.617D-01 0.804D+00 0.257D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.907D-02 0.810D+00 0.199D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=4.94D-03 DE= 9.28D-04 OVMax= 7.59D-03 Cycle 4 Pass 1 IDiag 1: E= -618.923088767128 Delta-E= -0.001119011176 Rises=F Damp=F DIIS: error= 6.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.923088767128 IErMin= 4 ErrMin= 6.23D-04 ErrMax= 6.23D-04 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03 Coeff-Com: -0.360D-01 0.385D+00 0.432D-01 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.358D-01 0.383D+00 0.429D-01 0.610D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=1.74D-03 DE=-1.12D-03 OVMax= 2.11D-03 Cycle 5 Pass 1 IDiag 1: E= -618.923111142988 Delta-E= -0.000022375861 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.923111142988 IErMin= 5 ErrMin= 3.89D-04 ErrMax= 3.89D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: -0.932D-02 0.718D-01-0.434D-01 0.515D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.257D+00 0.743D+00 Coeff: -0.929D-02 0.715D-01-0.432D-01 0.514D+00 0.467D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=7.03D-04 DE=-2.24D-05 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: E= -618.923123124566 Delta-E= -0.000011981578 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.923123124566 IErMin= 6 ErrMin= 4.26D-05 ErrMax= 4.26D-05 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03-0.443D-02-0.170D-01 0.153D+00 0.220D+00 0.649D+00 Coeff: -0.743D-03-0.443D-02-0.170D-01 0.153D+00 0.220D+00 0.649D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.42D-04 DE=-1.20D-05 OVMax= 4.97D-04 Cycle 7 Pass 1 IDiag 1: E= -618.923123740053 Delta-E= -0.000000615487 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.923123740053 IErMin= 7 ErrMin= 9.49D-06 ErrMax= 9.49D-06 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.841D-02-0.573D-02 0.287D-01 0.472D-01 0.254D+00 Coeff-Com: 0.683D+00 Coeff: 0.472D-03-0.841D-02-0.573D-02 0.287D-01 0.472D-01 0.254D+00 Coeff: 0.683D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=4.40D-05 DE=-6.15D-07 OVMax= 2.05D-04 Cycle 8 Pass 1 IDiag 1: E= -618.923123776289 Delta-E= -0.000000036236 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.923123776289 IErMin= 8 ErrMin= 4.53D-06 ErrMax= 4.53D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.405D-02-0.149D-02 0.743D-03 0.293D-02 0.604D-01 Coeff-Com: 0.356D+00 0.585D+00 Coeff: 0.317D-03-0.405D-02-0.149D-02 0.743D-03 0.293D-02 0.604D-01 Coeff: 0.356D+00 0.585D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.24D-05 DE=-3.62D-08 OVMax= 3.61D-05 Cycle 9 Pass 1 IDiag 1: E= -618.923123778414 Delta-E= -0.000000002125 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.923123778414 IErMin= 8 ErrMin= 4.53D-06 ErrMax= 5.61D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.184D-02-0.104D-03-0.573D-02-0.781D-02-0.139D-02 Coeff-Com: 0.166D+00 0.495D+00 0.356D+00 Coeff: 0.182D-03-0.184D-02-0.104D-03-0.573D-02-0.781D-02-0.139D-02 Coeff: 0.166D+00 0.495D+00 0.356D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=6.08D-06 DE=-2.13D-09 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: E= -618.923123780293 Delta-E= -0.000000001879 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.923123780293 IErMin=10 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 8.88D-11 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-04-0.744D-03-0.504D-04-0.288D-02-0.440D-02-0.408D-02 Coeff-Com: 0.670D-01 0.238D+00 0.201D+00 0.506D+00 Coeff: 0.789D-04-0.744D-03-0.504D-04-0.288D-02-0.440D-02-0.408D-02 Coeff: 0.670D-01 0.238D+00 0.201D+00 0.506D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.64D-06 DE=-1.88D-09 OVMax= 4.79D-06 Cycle 11 Pass 1 IDiag 1: E= -618.923123780348 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.923123780348 IErMin=10 ErrMin= 6.57D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 8.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-06 0.367D-04-0.487D-04-0.133D-03-0.724D-03-0.230D-02 Coeff-Com: -0.458D-02 0.138D-01 0.352D-01 0.465D+00 0.494D+00 Coeff: -0.304D-06 0.367D-04-0.487D-04-0.133D-03-0.724D-03-0.230D-02 Coeff: -0.458D-02 0.138D-01 0.352D-01 0.465D+00 0.494D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=1.27D-06 DE=-5.45D-11 OVMax= 4.26D-06 Cycle 12 Pass 1 IDiag 1: E= -618.923123780390 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.923123780390 IErMin=12 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-05 0.105D-03 0.114D-04 0.148D-03 0.481D-04-0.106D-02 Coeff-Com: -0.885D-02-0.213D-01-0.598D-02 0.145D+00 0.205D+00 0.687D+00 Coeff: -0.899D-05 0.105D-03 0.114D-04 0.148D-03 0.481D-04-0.106D-02 Coeff: -0.885D-02-0.213D-01-0.598D-02 0.145D+00 0.205D+00 0.687D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=3.75D-07 DE=-4.27D-11 OVMax= 1.84D-06 Cycle 13 Pass 1 IDiag 1: E= -618.923123780394 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.923123780394 IErMin=13 ErrMin= 4.81D-08 ErrMax= 4.81D-08 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-05 0.546D-04 0.125D-04 0.141D-03 0.193D-03-0.109D-03 Coeff-Com: -0.448D-02-0.158D-01-0.110D-01 0.605D-02 0.380D-01 0.352D+00 Coeff-Com: 0.635D+00 Coeff: -0.520D-05 0.546D-04 0.125D-04 0.141D-03 0.193D-03-0.109D-03 Coeff: -0.448D-02-0.158D-01-0.110D-01 0.605D-02 0.380D-01 0.352D+00 Coeff: 0.635D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.03D-07 DE=-3.30D-12 OVMax= 6.09D-07 Cycle 14 Pass 1 IDiag 1: E= -618.923123780395 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.70D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.923123780395 IErMin=14 ErrMin= 7.70D-09 ErrMax= 7.70D-09 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 2.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-06 0.297D-05-0.141D-06 0.114D-04 0.177D-04 0.517D-04 Coeff-Com: -0.192D-03-0.910D-03-0.819D-03-0.707D-02-0.437D-02 0.126D-01 Coeff-Com: 0.841D-01 0.917D+00 Coeff: -0.333D-06 0.297D-05-0.141D-06 0.114D-04 0.177D-04 0.517D-04 Coeff: -0.192D-03-0.910D-03-0.819D-03-0.707D-02-0.437D-02 0.126D-01 Coeff: 0.841D-01 0.917D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.33D-09 MaxDP=2.42D-08 DE=-1.36D-12 OVMax= 8.87D-08 SCF Done: E(RB+HF-LYP) = -618.923123780 A.U. after 14 cycles Convg = 0.2328D-08 -V/T = 2.2903 S**2 = 0.0000 KE= 4.796786663198D+02 PE=-2.129847240796D+03 EE= 7.118282122535D+02 Leave Link 502 at Mon May 26 17:44:01 2008, MaxMem= 1468006400 cpu: 16.0 (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= 666 NPrTT= 4804 LenC2= 643 LenP2D= 3277. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:44:02 2008, MaxMem= 1468006400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:44:02 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 May 26 17:44:05 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.45207001D-01 1.25181647D-01-7.44050217D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000528471 0.001942038 0.000860731 2 6 0.000998020 0.006628445 -0.007750960 3 8 -0.001589215 -0.007621343 0.007156429 4 29 -0.004152261 -0.001223474 -0.000309969 5 6 0.005291499 -0.001758920 0.001471260 6 8 -0.001076513 0.002033255 -0.001427491 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750960 RMS 0.003951439 Leave Link 716 at Mon May 26 17:44:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010530280 RMS 0.003791189 Search for a local minimum. Step number 5 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.44D+00 RLast= 1.02D-01 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15329 R2 -0.00010 0.14001 R3 0.00022 0.00479 1.07489 R4 0.00228 -0.00289 -0.05289 0.14700 R5 -0.00156 0.00235 0.02035 -0.01816 1.20974 A1 0.00252 -0.00425 -0.00917 0.01969 0.00103 A2 0.00135 -0.00231 0.00657 0.00628 0.00423 A3 0.00422 -0.00710 -0.02518 0.03664 -0.00153 A4 0.00395 -0.00674 -0.00485 0.02713 0.00554 D1 0.00046 -0.00083 -0.00246 0.00221 0.00144 D2 -0.00005 0.00008 -0.00028 -0.00014 -0.00021 D3 -0.00001 0.00005 0.00074 -0.00121 0.00074 A1 A2 A3 A4 D1 A1 0.22563 A2 -0.02023 0.23521 A3 -0.03431 -0.03024 0.20329 A4 -0.04657 -0.03660 -0.06752 0.16356 D1 -0.00657 -0.00483 -0.00974 -0.01205 0.02729 D2 0.00082 0.00058 0.00125 0.00146 0.00020 D3 -0.00089 -0.00033 -0.00159 -0.00135 -0.00030 D2 D3 D2 0.06939 D3 0.00002 0.01068 Eigenvalues --- 0.01047 0.01787 0.05687 0.06962 0.13892 Eigenvalues --- 0.15207 0.16832 0.25000 0.25017 0.25663 Eigenvalues --- 1.07555 1.21348 RFO step: Lambda=-4.15925893D-04. Quartic linear search produced a step of 1.16080. Iteration 1 RMS(Cart)= 0.15192554 RMS(Int)= 0.00662202 Iteration 2 RMS(Cart)= 0.00961895 RMS(Int)= 0.00003323 Iteration 3 RMS(Cart)= 0.00005553 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 3.66503 0.00065 -0.00301 0.00215 -0.00085 3.66418 R2 4.38313 -0.00031 0.00885 -0.00199 0.00685 4.38998 R3 2.20066 0.01053 0.01044 0.00135 0.01180 2.21246 R4 3.63403 0.00421 -0.04215 0.03539 -0.00676 3.62727 R5 2.21769 -0.00222 -0.00054 -0.00217 -0.00272 2.21498 A1 2.68978 0.00245 0.03026 0.01397 0.04424 2.73402 A2 2.68162 0.00114 0.02491 0.00656 0.03148 2.71309 A3 2.57530 0.00429 0.04261 0.02454 0.06715 2.64245 A4 2.59128 0.00346 0.05801 0.01998 0.07800 2.66927 D1 -0.23365 0.00086 0.06902 0.03603 0.10505 -0.12860 D2 0.28648 -0.00005 -0.00368 -0.00093 -0.00461 0.28186 D3 -0.00864 0.00016 0.02601 0.01175 0.03776 0.02911 Item Value Threshold Converged? Maximum Force 0.010530 0.000450 NO RMS Force 0.003791 0.000300 NO Maximum Displacement 0.296967 0.001800 NO RMS Displacement 0.158268 0.001200 NO Predicted change in Energy=-4.608621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:44:06 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 0.461544 4.669072 -3.294314 2 6 0 -0.661355 3.433342 -2.308517 3 8 0 -0.882027 2.550689 -1.571661 4 29 0 2.435078 5.721751 -3.921794 5 6 0 4.351479 5.815124 -3.977047 6 8 0 5.423729 5.400910 -3.747787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.939001 0.000000 3 O 3.043068 1.170782 0.000000 4 Cu 2.323080 4.174610 5.155768 0.000000 5 C 4.112317 5.795289 6.620574 1.919470 0.000000 6 O 5.036319 6.555232 7.254092 3.010856 1.172115 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 6.0561251 0.6379909 0.5777828 Leave Link 202 at Mon May 26 17:44:06 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 317.6460598745 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:44:06 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= 666 NPrTT= 4804 LenC2= 643 LenP2D= 3257. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:44:07 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:44:07 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= -408.521290822772 Leave Link 401 at Mon May 26 17:44:08 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.901615181602 DIIS: error= 1.25D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.901615181602 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.25D-02 EMaxC= 1.00D-01 BMatC= 9.23D-03 BMatP= 9.23D-03 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.81D-03 MaxDP=1.27D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -618.110196268260 Delta-E= 0.791418913342 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.18D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -618.901615181602 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.18D-01 EMaxC= 1.00D+00 BMatC= 1.02D+00 BMatP= 9.23D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.833D-02 Coeff: 0.992D+00 0.833D-02 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.54D-03 MaxDP=5.05D-02 DE= 7.91D-01 OVMax= 1.32D-01 Cycle 3 Pass 1 IDiag 1: E= -618.922951032697 Delta-E= -0.812754764437 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -618.922951032697 IErMin= 3 ErrMin= 2.55D-03 ErrMax= 2.55D-03 EMaxC= 1.00D+00 BMatC= 8.02D-04 BMatP= 9.23D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.219D-01 0.102D+01 Coeff: -0.415D-01 0.219D-01 0.102D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.96D-04 MaxDP=1.07D-02 DE=-8.13D-01 OVMax= 1.29D-02 Cycle 4 Pass 1 IDiag 1: E= -618.921979006376 Delta-E= 0.000972026321 Rises=F Damp=F DIIS: error= 4.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -618.922951032697 IErMin= 3 ErrMin= 2.55D-03 ErrMax= 4.13D-03 EMaxC= 1.00D+00 BMatC= 2.15D-03 BMatP= 8.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.201D-01 0.767D+00 0.273D+00 Coeff: -0.601D-01 0.201D-01 0.767D+00 0.273D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=8.25D-03 DE= 9.72D-04 OVMax= 9.80D-03 Cycle 5 Pass 1 IDiag 1: E= -618.923703892775 Delta-E= -0.001724886399 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.923703892775 IErMin= 5 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D+00 BMatC= 1.54D-05 BMatP= 8.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-02 0.491D-02 0.863D-01 0.666D-01 0.851D+00 Coeff: -0.861D-02 0.491D-02 0.863D-01 0.666D-01 0.851D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.60D-05 MaxDP=9.50D-04 DE=-1.72D-03 OVMax= 3.99D-03 Cycle 6 Pass 1 IDiag 1: E= -618.923720455332 Delta-E= -0.000016562556 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.923720455332 IErMin= 6 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D+00 BMatC= 2.31D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-03 0.995D-03 0.198D-03 0.784D-02 0.366D+00 0.625D+00 Coeff: -0.717D-03 0.995D-03 0.198D-03 0.784D-02 0.366D+00 0.625D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=3.89D-04 DE=-1.66D-05 OVMax= 1.37D-03 Cycle 7 Pass 1 IDiag 1: E= -618.923722651044 Delta-E= -0.000002195712 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.923722651044 IErMin= 6 ErrMin= 1.19D-04 ErrMax= 1.57D-04 EMaxC= 1.00D+00 BMatC= 1.83D-06 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03 0.320D-03-0.951D-02-0.198D-02 0.202D+00 0.487D+00 Coeff-Com: 0.321D+00 Coeff: 0.397D-03 0.320D-03-0.951D-02-0.198D-02 0.202D+00 0.487D+00 Coeff: 0.321D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.93D-04 DE=-2.20D-06 OVMax= 2.99D-04 Cycle 8 Pass 1 IDiag 1: E= -618.923723887719 Delta-E= -0.000001236675 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.923723887719 IErMin= 8 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03 0.204D-04-0.804D-02-0.412D-02 0.606D-01 0.199D+00 Coeff-Com: 0.216D+00 0.536D+00 Coeff: 0.565D-03 0.204D-04-0.804D-02-0.412D-02 0.606D-01 0.199D+00 Coeff: 0.216D+00 0.536D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=7.63D-05 DE=-1.24D-06 OVMax= 2.46D-04 Cycle 9 Pass 1 IDiag 1: E= -618.923723986662 Delta-E= -0.000000098943 Rises=F Damp=F DIIS: error= 9.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.923723986662 IErMin= 9 ErrMin= 9.58D-06 ErrMax= 9.58D-06 EMaxC= 1.00D+00 BMatC= 1.25D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.330D-04-0.299D-02-0.190D-02 0.732D-02 0.457D-01 Coeff-Com: 0.795D-01 0.333D+00 0.539D+00 Coeff: 0.227D-03-0.330D-04-0.299D-02-0.190D-02 0.732D-02 0.457D-01 Coeff: 0.795D-01 0.333D+00 0.539D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.53D-05 DE=-9.89D-08 OVMax= 7.63D-05 Cycle 10 Pass 1 IDiag 1: E= -618.923724000042 Delta-E= -0.000000013380 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.923724000042 IErMin=10 ErrMin= 7.09D-06 ErrMax= 7.09D-06 EMaxC= 1.00D+00 BMatC= 2.89D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-04-0.271D-04-0.124D-02-0.866D-03-0.127D-02 0.107D-01 Coeff-Com: 0.327D-01 0.179D+00 0.388D+00 0.393D+00 Coeff: 0.951D-04-0.271D-04-0.124D-02-0.866D-03-0.127D-02 0.107D-01 Coeff: 0.327D-01 0.179D+00 0.388D+00 0.393D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=1.34D-05 DE=-1.34D-08 OVMax= 2.41D-05 Cycle 11 Pass 1 IDiag 1: E= -618.923724002791 Delta-E= -0.000000002749 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.923724002791 IErMin=11 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D+00 BMatC= 1.02D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-05-0.584D-05-0.230D-04 0.372D-04-0.174D-02-0.482D-02 Coeff-Com: -0.186D-02 0.208D-02 0.303D-01 0.158D+00 0.818D+00 Coeff: 0.322D-05-0.584D-05-0.230D-04 0.372D-04-0.174D-02-0.482D-02 Coeff: -0.186D-02 0.208D-02 0.303D-01 0.158D+00 0.818D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=3.21D-06 DE=-2.75D-09 OVMax= 1.84D-05 Cycle 12 Pass 1 IDiag 1: E= -618.923724002918 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.923724002918 IErMin=12 ErrMin= 7.54D-07 ErrMax= 7.54D-07 EMaxC= 1.00D+00 BMatC= 6.32D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04-0.371D-06 0.177D-03 0.180D-03-0.595D-03-0.389D-02 Coeff-Com: -0.436D-02-0.189D-01-0.287D-01 0.459D-01 0.471D+00 0.540D+00 Coeff: -0.138D-04-0.371D-06 0.177D-03 0.180D-03-0.595D-03-0.389D-02 Coeff: -0.436D-02-0.189D-01-0.287D-01 0.459D-01 0.471D+00 0.540D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.47D-06 DE=-1.27D-10 OVMax= 5.92D-06 Cycle 13 Pass 1 IDiag 1: E= -618.923724003005 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 6.67D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.923724003005 IErMin=13 ErrMin= 6.67D-08 ErrMax= 6.67D-08 EMaxC= 1.00D+00 BMatC= 9.47D-13 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-05 0.695D-06 0.534D-04 0.556D-04-0.500D-04-0.725D-03 Coeff-Com: -0.117D-02-0.635D-02-0.149D-01-0.809D-02 0.531D-01 0.162D+00 Coeff-Com: 0.817D+00 Coeff: -0.419D-05 0.695D-06 0.534D-04 0.556D-04-0.500D-04-0.725D-03 Coeff: -0.117D-02-0.635D-02-0.149D-01-0.809D-02 0.531D-01 0.162D+00 Coeff: 0.817D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.90D-07 DE=-8.64D-11 OVMax= 1.45D-06 Cycle 14 Pass 1 IDiag 1: E= -618.923724003006 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.923724003006 IErMin=13 ErrMin= 6.67D-08 ErrMax= 6.69D-08 EMaxC= 1.00D+00 BMatC= 4.09D-13 BMatP= 9.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-06 0.140D-06-0.784D-05-0.138D-04 0.234D-05 0.153D-03 Coeff-Com: 0.115D-03 0.637D-03 0.156D-02-0.113D-02-0.210D-01 0.916D-02 Coeff-Com: -0.563D-03 0.101D+01 Coeff: 0.709D-06 0.140D-06-0.784D-05-0.138D-04 0.234D-05 0.153D-03 Coeff: 0.115D-03 0.637D-03 0.156D-02-0.113D-02-0.210D-01 0.916D-02 Coeff: -0.563D-03 0.101D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=9.25D-08 DE=-1.25D-12 OVMax= 3.79D-07 Cycle 15 Pass 1 IDiag 1: E= -618.923724003007 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.81D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -618.923724003007 IErMin=15 ErrMin= 1.81D-09 ErrMax= 1.81D-09 EMaxC= 1.00D+00 BMatC= 8.15D-16 BMatP= 4.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-06 0.255D-08-0.269D-05-0.373D-05 0.490D-05 0.582D-04 Coeff-Com: 0.675D-04 0.333D-03 0.843D-03 0.496D-05-0.605D-02-0.535D-02 Coeff-Com: -0.339D-01 0.128D+00 0.916D+00 Coeff: 0.221D-06 0.255D-08-0.269D-05-0.373D-05 0.490D-05 0.582D-04 Coeff: 0.675D-04 0.333D-03 0.843D-03 0.496D-05-0.605D-02-0.535D-02 Coeff: -0.339D-01 0.128D+00 0.916D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.16D-09 MaxDP=1.09D-08 DE=-6.82D-13 OVMax= 4.43D-08 SCF Done: E(RB+HF-LYP) = -618.923724003 A.U. after 15 cycles Convg = 0.1163D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796155582100D+02 PE=-2.126226522410D+03 EE= 7.100411803228D+02 Leave Link 502 at Mon May 26 17:44:12 2008, MaxMem= 1468006400 cpu: 15.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 643 LenP2D= 3257. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:44:13 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:44:13 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 May 26 17:44:17 2008, MaxMem= 1468006400 cpu: 8.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.75246954D-01 1.33143638D-01-8.79641447D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000984835 0.001424373 0.000174294 2 6 -0.001145139 -0.002629779 0.000802494 3 8 0.000557211 0.002186494 -0.001165118 4 29 -0.004326148 -0.001900918 0.000794374 5 6 0.005785014 0.000023372 -0.000155379 6 8 -0.001855772 0.000896458 -0.000450665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785014 RMS 0.002098289 Leave Link 716 at Mon May 26 17:44:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003981170 RMS 0.001889728 Search for a local minimum. Step number 6 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 1.30D+00 RLast= 1.62D-01 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15294 R2 0.00008 0.14099 R3 -0.00348 0.02413 1.32620 R4 -0.00110 -0.00336 -0.12932 0.12304 R5 -0.00007 0.00259 0.05722 -0.00874 1.20560 A1 0.00123 -0.00295 -0.02113 0.01066 0.00589 A2 0.00087 -0.00010 0.02880 0.00010 0.00763 A3 0.00190 -0.00665 -0.07627 0.02378 0.00550 A4 0.00204 -0.00197 0.02331 0.00857 0.01502 D1 0.00006 -0.00024 -0.00335 -0.00079 0.00308 D2 -0.00003 0.00000 -0.00111 0.00007 -0.00034 D3 -0.00006 0.00035 0.00424 -0.00198 0.00116 A1 A2 A3 A4 D1 A1 0.22113 A2 -0.02134 0.23761 A3 -0.04334 -0.03553 0.18861 A4 -0.05105 -0.03280 -0.08201 0.16777 D1 -0.00787 -0.00485 -0.01270 -0.01278 0.02694 D2 0.00088 0.00050 0.00147 0.00133 0.00021 D3 -0.00096 0.00005 -0.00219 -0.00070 -0.00028 D2 D3 D2 0.06939 D3 0.00000 0.01073 Eigenvalues --- 0.01031 0.01443 0.05568 0.06960 0.11600 Eigenvalues --- 0.14099 0.15304 0.25000 0.25021 0.25712 Eigenvalues --- 1.18539 1.36821 RFO step: Lambda=-2.08259386D-04. Quartic linear search produced a step of 0.60429. Iteration 1 RMS(Cart)= 0.12316258 RMS(Int)= 0.00402399 Iteration 2 RMS(Cart)= 0.00596956 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00002006 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 3.66418 0.00044 -0.00052 0.00171 0.00119 3.66537 R2 4.38998 -0.00083 0.00414 -0.00556 -0.00142 4.38857 R3 2.21246 -0.00248 0.00713 -0.00432 0.00281 2.21527 R4 3.62727 0.00398 -0.00408 0.02166 0.01758 3.64485 R5 2.21498 -0.00211 -0.00164 -0.00160 -0.00324 2.21174 A1 2.73402 0.00145 0.02673 0.00877 0.03550 2.76952 A2 2.71309 -0.00026 0.01902 0.00109 0.02011 2.73320 A3 2.64245 0.00360 0.04058 0.01924 0.05982 2.70227 A4 2.66927 0.00038 0.04713 0.00570 0.05283 2.72211 D1 -0.12860 0.00043 0.06348 0.02647 0.08995 -0.03865 D2 0.28186 0.00000 -0.00279 -0.00041 -0.00320 0.27867 D3 0.02911 -0.00004 0.02282 0.00213 0.02495 0.05406 Item Value Threshold Converged? Maximum Force 0.003981 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.231017 0.001800 NO RMS Displacement 0.126855 0.001200 NO Predicted change in Energy=-1.822972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:44:17 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 0.484098 4.623325 -3.253457 2 6 0 -0.707348 3.415362 -2.313534 3 8 0 -1.004276 2.560728 -1.568117 4 29 0 2.469007 5.658127 -3.871954 5 6 0 4.386832 5.829847 -3.984309 6 8 0 5.500136 5.503498 -3.829748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.939632 0.000000 3 O 3.051218 1.172268 0.000000 4 Cu 2.322330 4.189020 5.192806 0.000000 5 C 4.149840 5.879787 6.751975 1.928773 0.000000 6 O 5.125178 6.722504 7.488808 3.035364 1.170400 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 7.2275448 0.6121272 0.5649162 Leave Link 202 at Mon May 26 17:44:18 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 316.2936754803 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:44:18 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= 666 NPrTT= 4804 LenC2= 642 LenP2D= 3240. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:44:19 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:44:19 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= -408.268741308427 Leave Link 401 at Mon May 26 17:44:20 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.910742457835 DIIS: error= 9.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.910742457835 IErMin= 1 ErrMin= 9.85D-03 ErrMax= 9.85D-03 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 5.52D-03 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.99D-03 MaxDP=3.13D-02 OVMax= 4.34D-02 Cycle 2 Pass 1 IDiag 1: E= -618.923668056012 Delta-E= -0.012925598177 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.923668056012 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 5.52D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.507D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=7.48D-03 DE=-1.29D-02 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 1: E= -618.922523141300 Delta-E= 0.001144914712 Rises=F Damp=F DIIS: error= 4.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.923668056012 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 4.25D-03 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 2.00D-04 IDIUse=3 WtCom= 1.33D-01 WtEn= 8.67D-01 Coeff-Com: -0.634D-01 0.833D+00 0.231D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.844D-02 0.815D+00 0.193D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=4.64D-03 DE= 1.14D-03 OVMax= 1.00D-02 Cycle 4 Pass 1 IDiag 1: E= -618.923960855871 Delta-E= -0.001437714571 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.923960855871 IErMin= 4 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.292D-01 0.290D+00 0.377D-01 0.701D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.291D-01 0.289D+00 0.375D-01 0.702D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.65D-05 MaxDP=1.40D-03 DE=-1.44D-03 OVMax= 4.01D-03 Cycle 5 Pass 1 IDiag 1: E= -618.923977769903 Delta-E= -0.000016914032 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.923977769903 IErMin= 4 ErrMin= 3.48D-04 ErrMax= 3.95D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: -0.101D-01 0.787D-01-0.411D-02 0.503D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.257D+00 0.743D+00 Coeff: -0.100D-01 0.784D-01-0.409D-02 0.502D+00 0.433D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=7.18D-04 DE=-1.69D-05 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: E= -618.923986575754 Delta-E= -0.000008805850 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.923986575754 IErMin= 6 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.147D-02 0.279D-03-0.275D-02 0.184D+00 0.288D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.147D-02 0.278D-03-0.275D-02 0.183D+00 0.287D+00 0.533D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.87D-04 DE=-8.81D-06 OVMax= 7.08D-04 Cycle 7 Pass 1 IDiag 1: E= -618.923988442099 Delta-E= -0.000001866345 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.923988442099 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.936D-02-0.207D-02 0.313D-01 0.691D-01 0.205D+00 Coeff-Com: 0.706D+00 Coeff: 0.510D-03-0.936D-02-0.207D-02 0.313D-01 0.691D-01 0.205D+00 Coeff: 0.706D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=6.06D-05 DE=-1.87D-06 OVMax= 2.93D-04 Cycle 8 Pass 1 IDiag 1: E= -618.923988510033 Delta-E= -0.000000067934 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.923988510033 IErMin= 8 ErrMin= 3.51D-06 ErrMax= 3.51D-06 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.329D-02-0.669D-03-0.572D-02-0.720D-02 0.962D-02 Coeff-Com: 0.231D+00 0.776D+00 Coeff: 0.300D-03-0.329D-02-0.669D-03-0.572D-02-0.720D-02 0.962D-02 Coeff: 0.231D+00 0.776D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.24D-05 DE=-6.79D-08 OVMax= 6.42D-05 Cycle 9 Pass 1 IDiag 1: E= -618.923988514724 Delta-E= -0.000000004691 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.923988514724 IErMin= 9 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.158D-02-0.394D-03-0.519D-02-0.821D-02-0.491D-02 Coeff-Com: 0.107D+00 0.496D+00 0.417D+00 Coeff: 0.160D-03-0.158D-02-0.394D-03-0.519D-02-0.821D-02-0.491D-02 Coeff: 0.107D+00 0.496D+00 0.417D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=5.31D-06 DE=-4.69D-09 OVMax= 8.63D-06 Cycle 10 Pass 1 IDiag 1: E= -618.923988515290 Delta-E= -0.000000000565 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.923988515290 IErMin=10 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 8.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-04-0.326D-03-0.198D-03-0.192D-02-0.369D-02-0.498D-02 Coeff-Com: 0.194D-01 0.145D+00 0.313D+00 0.534D+00 Coeff: 0.406D-04-0.326D-03-0.198D-03-0.192D-02-0.369D-02-0.498D-02 Coeff: 0.194D-01 0.145D+00 0.313D+00 0.534D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.55D-06 DE=-5.65D-10 OVMax= 8.77D-06 Cycle 11 Pass 1 IDiag 1: E= -618.923988515457 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.923988515457 IErMin=11 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-05 0.238D-04-0.879D-04-0.453D-03-0.131D-02-0.251D-02 Coeff-Com: -0.249D-02 0.236D-01 0.148D+00 0.374D+00 0.461D+00 Coeff: 0.251D-05 0.238D-04-0.879D-04-0.453D-03-0.131D-02-0.251D-02 Coeff: -0.249D-02 0.236D-01 0.148D+00 0.374D+00 0.461D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=1.43D-06 DE=-1.67D-10 OVMax= 3.54D-06 Cycle 12 Pass 1 IDiag 1: E= -618.923988515483 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.923988515483 IErMin=12 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 3.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.121D-03-0.862D-05 0.216D-03 0.324D-04-0.526D-03 Coeff-Com: -0.797D-02-0.269D-01 0.288D-01 0.159D+00 0.400D+00 0.448D+00 Coeff: -0.104D-04 0.121D-03-0.862D-05 0.216D-03 0.324D-04-0.526D-03 Coeff: -0.797D-02-0.269D-01 0.288D-01 0.159D+00 0.400D+00 0.448D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=6.34D-07 DE=-2.55D-11 OVMax= 1.88D-06 Cycle 13 Pass 1 IDiag 1: E= -618.923988515495 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.923988515495 IErMin=13 ErrMin= 8.27D-08 ErrMax= 8.27D-08 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-05 0.597D-04 0.237D-04 0.149D-03 0.200D-03 0.308D-04 Coeff-Com: -0.350D-02-0.182D-01-0.139D-01 0.528D-02 0.113D+00 0.219D+00 Coeff-Com: 0.698D+00 Coeff: -0.567D-05 0.597D-04 0.237D-04 0.149D-03 0.200D-03 0.308D-04 Coeff: -0.350D-02-0.182D-01-0.139D-01 0.528D-02 0.113D+00 0.219D+00 Coeff: 0.698D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.78D-07 DE=-1.21D-11 OVMax= 1.03D-06 Cycle 14 Pass 1 IDiag 1: E= -618.923988515496 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.923988515496 IErMin=14 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 2.29D-14 BMatP= 8.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-06 0.297D-05 0.317D-06 0.982D-05 0.202D-04 0.428D-04 Coeff-Com: -0.105D-03-0.917D-03-0.234D-02-0.457D-02-0.578D-02 0.802D-02 Coeff-Com: 0.862D-01 0.919D+00 Coeff: -0.332D-06 0.297D-05 0.317D-06 0.982D-05 0.202D-04 0.428D-04 Coeff: -0.105D-03-0.917D-03-0.234D-02-0.457D-02-0.578D-02 0.802D-02 Coeff: 0.862D-01 0.919D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=3.46D-08 DE=-1.82D-12 OVMax= 1.33D-07 SCF Done: E(RB+HF-LYP) = -618.923988515 A.U. after 14 cycles Convg = 0.3482D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.795919281730D+02 PE=-2.123513469432D+03 EE= 7.087038772631D+02 Leave Link 502 at Mon May 26 17:44:24 2008, MaxMem= 1468006400 cpu: 14.6 (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= 666 NPrTT= 4804 LenC2= 642 LenP2D= 3240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:44:25 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:44:25 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 May 26 17:44:28 2008, MaxMem= 1468006400 cpu: 8.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.20302399D-01 1.29963977D-01-9.31265026D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001021662 0.000895066 -0.000202279 2 6 -0.002353889 -0.004436816 0.003275356 3 8 0.001844716 0.004346356 -0.003493095 4 29 -0.002451293 -0.001881571 0.001251778 5 6 0.003000629 0.001275173 -0.001109661 6 8 -0.001061826 -0.000198207 0.000277901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436816 RMS 0.002316088 Leave Link 716 at Mon May 26 17:44:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005853218 RMS 0.002072968 Search for a local minimum. Step number 7 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 1.45D+00 RLast= 1.31D-01 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15261 R2 0.00093 0.14045 R3 0.00186 0.03169 1.50488 R4 -0.00436 0.00449 -0.08200 0.09136 R5 0.00157 -0.00164 0.03200 0.00601 1.19907 A1 0.00014 -0.00021 -0.00864 0.00228 0.00992 A2 0.00146 0.00106 0.05090 0.00639 0.00385 A3 -0.00123 -0.00177 -0.07377 -0.00222 0.01890 A4 0.00250 0.00216 0.07780 0.01480 0.01036 D1 -0.00026 0.00074 0.00156 -0.00293 0.00418 D2 -0.00005 -0.00006 -0.00202 -0.00014 -0.00021 D3 0.00002 0.00050 0.00682 -0.00106 0.00068 A1 A2 A3 A4 D1 A1 0.21756 A2 -0.01945 0.24094 A3 -0.05367 -0.03512 0.16461 A4 -0.04919 -0.02463 -0.08723 0.18584 D1 -0.00916 -0.00416 -0.01648 -0.01195 0.02644 D2 0.00083 0.00036 0.00153 0.00101 0.00019 D3 -0.00083 0.00041 -0.00233 0.00021 -0.00025 D2 D3 D2 0.06940 D3 -0.00001 0.01076 Eigenvalues --- 0.00940 0.01175 0.05545 0.06958 0.08669 Eigenvalues --- 0.14042 0.15287 0.25000 0.25004 0.25656 Eigenvalues --- 1.19672 1.52443 RFO step: Lambda=-9.04278332D-05. Quartic linear search produced a step of 0.64407. Iteration 1 RMS(Cart)= 0.08787845 RMS(Int)= 0.00190460 Iteration 2 RMS(Cart)= 0.00279523 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000387 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 3.66537 0.00027 0.00077 0.00157 0.00233 3.66771 R2 4.38857 -0.00091 -0.00091 -0.00598 -0.00690 4.38167 R3 2.21527 -0.00585 0.00181 -0.00377 -0.00196 2.21331 R4 3.64485 0.00207 0.01132 0.00795 0.01927 3.66413 R5 2.21174 -0.00092 -0.00209 -0.00022 -0.00231 2.20943 A1 2.76952 0.00079 0.02287 0.00262 0.02548 2.79500 A2 2.73320 -0.00089 0.01295 -0.00352 0.00943 2.74263 A3 2.70227 0.00283 0.03853 0.01016 0.04869 2.75096 A4 2.72211 -0.00135 0.03403 -0.00649 0.02754 2.74964 D1 -0.03865 0.00015 0.05793 0.00719 0.06513 0.02647 D2 0.27867 0.00003 -0.00206 0.00045 -0.00161 0.27705 D3 0.05406 -0.00013 0.01607 -0.00901 0.00706 0.06112 Item Value Threshold Converged? Maximum Force 0.005853 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.156487 0.001800 NO RMS Displacement 0.089293 0.001200 NO Predicted change in Energy=-8.470520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:44:29 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 0.502280 4.589677 -3.222373 2 6 0 -0.739552 3.404280 -2.317027 3 8 0 -1.087085 2.571764 -1.570084 4 29 0 2.494334 5.607142 -3.832913 5 6 0 4.412420 5.841790 -3.992600 6 8 0 5.546053 5.576235 -3.886124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.940867 0.000000 3 O 3.054196 1.171232 0.000000 4 Cu 2.318680 4.196253 5.211572 0.000000 5 C 4.177347 5.940691 6.841506 1.938972 0.000000 6 O 5.182037 6.832883 7.641296 3.052339 1.169180 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 8.3727806 0.5960636 0.5570131 Leave Link 202 at Mon May 26 17:44:29 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.5253554533 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:44:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 639 LenP2D= 3232. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:44:30 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:44:31 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= -408.152395820207 Leave Link 401 at Mon May 26 17:44:31 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.918147504166 DIIS: error= 6.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.918147504166 IErMin= 1 ErrMin= 6.69D-03 ErrMax= 6.69D-03 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.36D-03 MaxDP=2.19D-02 OVMax= 2.88D-02 Cycle 2 Pass 1 IDiag 1: E= -618.923977388626 Delta-E= -0.005829884460 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.923977388626 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: -0.629D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.624D-01 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=3.83D-03 DE=-5.83D-03 OVMax= 9.99D-03 Cycle 3 Pass 1 IDiag 1: E= -618.923676988432 Delta-E= 0.000300400193 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.923977388626 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 7.04D-05 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.620D-01 0.829D+00 0.233D+00 Coeff-En: 0.000D+00 0.778D+00 0.222D+00 Coeff: -0.106D-01 0.787D+00 0.224D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=3.06D-03 DE= 3.00D-04 OVMax= 6.41D-03 Cycle 4 Pass 1 IDiag 1: E= -618.924098648409 Delta-E= -0.000421659977 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924098648409 IErMin= 4 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 7.04D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: -0.245D-01 0.238D+00 0.127D+00 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.237D+00 0.127D+00 0.661D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=7.95D-04 DE=-4.22D-04 OVMax= 2.57D-03 Cycle 5 Pass 1 IDiag 1: E= -618.924107501504 Delta-E= -0.000008853095 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924107501504 IErMin= 5 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.736D-02 0.549D-01 0.588D-01 0.357D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.735D-02 0.548D-01 0.587D-01 0.356D+00 0.538D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=3.87D-04 DE=-8.85D-06 OVMax= 5.67D-04 Cycle 6 Pass 1 IDiag 1: E= -618.924108926208 Delta-E= -0.000001424704 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924108926208 IErMin= 6 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.229D-02 0.262D-01 0.158D+00 0.406D+00 0.409D+00 Coeff: -0.154D-02 0.229D-02 0.262D-01 0.158D+00 0.406D+00 0.409D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.77D-04 DE=-1.42D-06 OVMax= 2.33D-04 Cycle 7 Pass 1 IDiag 1: E= -618.924109587868 Delta-E= -0.000000661660 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924109587868 IErMin= 7 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 7.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.900D-02 0.363D-02 0.268D-01 0.113D+00 0.198D+00 Coeff-Com: 0.667D+00 Coeff: 0.481D-03-0.900D-02 0.363D-02 0.268D-01 0.113D+00 0.198D+00 Coeff: 0.667D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.35D-05 DE=-6.62D-07 OVMax= 1.82D-04 Cycle 8 Pass 1 IDiag 1: E= -618.924109619070 Delta-E= -0.000000031202 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924109619070 IErMin= 8 ErrMin= 8.16D-06 ErrMax= 8.16D-06 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.609D-02 0.163D-03 0.543D-02 0.377D-01 0.930D-01 Coeff-Com: 0.420D+00 0.449D+00 Coeff: 0.432D-03-0.609D-02 0.163D-03 0.543D-02 0.377D-01 0.930D-01 Coeff: 0.420D+00 0.449D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.40D-05 DE=-3.12D-08 OVMax= 2.43D-05 Cycle 9 Pass 1 IDiag 1: E= -618.924109621828 Delta-E= -0.000000002758 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924109621828 IErMin= 9 ErrMin= 5.80D-06 ErrMax= 5.80D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 5.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.217D-02-0.144D-02-0.563D-02-0.115D-01 0.826D-02 Coeff-Com: 0.131D+00 0.429D+00 0.452D+00 Coeff: 0.211D-03-0.217D-02-0.144D-02-0.563D-02-0.115D-01 0.826D-02 Coeff: 0.131D+00 0.429D+00 0.452D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=7.70D-06 DE=-2.76D-09 OVMax= 2.34D-05 Cycle 10 Pass 1 IDiag 1: E= -618.924109624696 Delta-E= -0.000000002868 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924109624696 IErMin=10 ErrMin= 6.15D-07 ErrMax= 6.15D-07 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.282D-03-0.615D-03-0.194D-02-0.605D-02-0.387D-02 Coeff-Com: 0.142D-01 0.979D-01 0.151D+00 0.750D+00 Coeff: 0.378D-04-0.282D-03-0.615D-03-0.194D-02-0.605D-02-0.387D-02 Coeff: 0.142D-01 0.979D-01 0.151D+00 0.750D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.89D-06 DE=-2.87D-09 OVMax= 7.98D-06 Cycle 11 Pass 1 IDiag 1: E= -618.924109624771 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.924109624771 IErMin=11 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 7.39D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-05 0.985D-04-0.137D-03-0.200D-03-0.138D-02-0.202D-02 Coeff-Com: -0.639D-02-0.115D-02 0.217D-01 0.363D+00 0.626D+00 Coeff: -0.532D-05 0.985D-04-0.137D-03-0.200D-03-0.138D-02-0.202D-02 Coeff: -0.639D-02-0.115D-02 0.217D-01 0.363D+00 0.626D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=8.69D-07 DE=-7.54D-11 OVMax= 3.07D-06 Cycle 12 Pass 1 IDiag 1: E= -618.924109624778 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.924109624778 IErMin=12 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 7.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.130D-03 0.199D-04 0.190D-03-0.360D-04-0.893D-03 Coeff-Com: -0.721D-02-0.197D-01-0.131D-01 0.125D+00 0.480D+00 0.435D+00 Coeff: -0.109D-04 0.130D-03 0.199D-04 0.190D-03-0.360D-04-0.893D-03 Coeff: -0.721D-02-0.197D-01-0.131D-01 0.125D+00 0.480D+00 0.435D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=5.45D-07 DE=-7.05D-12 OVMax= 7.06D-07 Cycle 13 Pass 1 IDiag 1: E= -618.924109624782 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.924109624782 IErMin=13 ErrMin= 4.97D-08 ErrMax= 4.97D-08 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 4.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05 0.628D-04 0.506D-04 0.127D-03 0.237D-03-0.192D-03 Coeff-Com: -0.307D-02-0.121D-01-0.131D-01-0.666D-02 0.160D+00 0.258D+00 Coeff-Com: 0.617D+00 Coeff: -0.576D-05 0.628D-04 0.506D-04 0.127D-03 0.237D-03-0.192D-03 Coeff: -0.307D-02-0.121D-01-0.131D-01-0.666D-02 0.160D+00 0.258D+00 Coeff: 0.617D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.17D-07 DE=-3.64D-12 OVMax= 6.98D-07 Cycle 14 Pass 1 IDiag 1: E= -618.924109624783 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -618.924109624783 IErMin=14 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 4.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-06 0.334D-05 0.194D-05 0.931D-05 0.328D-04 0.243D-04 Coeff-Com: -0.999D-04-0.584D-03-0.112D-02-0.495D-02-0.284D-02 0.147D-01 Coeff-Com: 0.882D-01 0.907D+00 Coeff: -0.359D-06 0.334D-05 0.194D-05 0.931D-05 0.328D-04 0.243D-04 Coeff: -0.999D-04-0.584D-03-0.112D-02-0.495D-02-0.284D-02 0.147D-01 Coeff: 0.882D-01 0.907D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=2.29D-08 DE=-1.02D-12 OVMax= 8.52D-08 SCF Done: E(RB+HF-LYP) = -618.924109625 A.U. after 14 cycles Convg = 0.2363D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.795886542056D+02 PE=-2.121993069545D+03 EE= 7.079549502615D+02 Leave Link 502 at Mon May 26 17:44:36 2008, MaxMem= 1468006400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 639 LenP2D= 3232. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:44:37 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:44:37 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 May 26 17:44:41 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.93913202D-02 1.24360118D-01-9.53894758D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000701897 0.000356060 -0.000327513 2 6 -0.002048689 -0.002781834 0.002451536 3 8 0.001669289 0.002903349 -0.002562481 4 29 -0.000538176 -0.001328904 0.001169919 5 6 0.000319451 0.001549390 -0.001277679 6 8 -0.000103772 -0.000698061 0.000546218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903349 RMS 0.001577808 Leave Link 716 at Mon May 26 17:44:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004188787 RMS 0.001497349 Search for a local minimum. Step number 8 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 1.43D+00 RLast= 9.27D-02 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15242 R2 0.00173 0.13728 R3 0.00691 0.00763 1.28747 R4 -0.00513 0.01106 -0.03010 0.09400 R5 0.00162 -0.00447 0.00662 0.00076 1.20420 A1 -0.00051 0.00232 0.00701 -0.00090 0.01045 A2 0.00263 -0.00241 0.02605 0.01904 -0.00323 A3 -0.00404 0.00798 -0.00947 -0.02380 0.02808 A4 0.00464 -0.00337 0.03842 0.04026 -0.00469 D1 -0.00039 0.00148 0.00665 -0.00302 0.00374 D2 -0.00009 0.00006 -0.00121 -0.00065 0.00009 D3 0.00017 0.00011 0.00438 0.00059 -0.00027 A1 A2 A3 A4 D1 A1 0.21539 A2 -0.01584 0.23935 A3 -0.06270 -0.02496 0.13243 A4 -0.04277 -0.02523 -0.07166 0.18973 D1 -0.00961 -0.00276 -0.01907 -0.00923 0.02641 D2 0.00069 0.00038 0.00118 0.00095 0.00014 D3 -0.00036 0.00033 -0.00115 0.00039 -0.00006 D2 D3 D2 0.06940 D3 -0.00001 0.01077 Eigenvalues --- 0.00892 0.01090 0.05533 0.06956 0.07557 Eigenvalues --- 0.14016 0.15279 0.24774 0.25000 0.25237 Eigenvalues --- 1.20468 1.29082 RFO step: Lambda=-4.61118092D-05. Quartic linear search produced a step of 0.57029. Iteration 1 RMS(Cart)= 0.04694554 RMS(Int)= 0.00055182 Iteration 2 RMS(Cart)= 0.00082226 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66771 0.00012 0.00133 0.00091 0.00224 3.66995 R2 4.38167 -0.00060 -0.00393 -0.00358 -0.00751 4.37416 R3 2.21331 -0.00419 -0.00112 -0.00197 -0.00309 2.21022 R4 3.66413 0.00037 0.01099 0.00027 0.01126 3.67539 R5 2.20943 0.00010 -0.00132 0.00043 -0.00088 2.20854 A1 2.79500 0.00039 0.01453 -0.00066 0.01387 2.80887 A2 2.74263 -0.00100 0.00538 -0.00506 0.00032 2.74295 A3 2.75096 0.00201 0.02777 0.00409 0.03186 2.78282 A4 2.74964 -0.00190 0.01570 -0.01079 0.00492 2.75456 D1 0.02647 -0.00002 0.03714 -0.00418 0.03296 0.05944 D2 0.27705 0.00004 -0.00092 0.00076 -0.00016 0.27689 D3 0.06112 -0.00015 0.00403 -0.01342 -0.00939 0.05173 Item Value Threshold Converged? Maximum Force 0.004189 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.077700 0.001800 NO RMS Displacement 0.047320 0.001200 NO Predicted change in Energy=-3.976556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:44:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.513420 4.571525 -3.204608 2 6 0 -0.757564 3.400024 -2.319310 3 8 0 -1.128202 2.579062 -1.573247 4 29 0 2.509235 5.575824 -3.809555 5 6 0 4.425174 5.850589 -4.000456 6 8 0 5.566386 5.613864 -3.913944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.942052 0.000000 3 O 3.053878 1.169599 0.000000 4 Cu 2.314704 4.198441 5.216570 0.000000 5 C 4.191801 5.974302 6.887250 1.944932 0.000000 6 O 5.207888 6.887400 7.714039 3.059169 1.168712 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.1552173 0.5885881 0.5535732 Leave Link 202 at Mon May 26 17:44:41 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.2723915995 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:44:42 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 639 LenP2D= 3229. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:44:43 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:44:43 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= -408.143308577267 Leave Link 401 at Mon May 26 17:44:44 2008, MaxMem= 1468006400 cpu: 1.6 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.922842736224 DIIS: error= 3.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.922842736224 IErMin= 1 ErrMin= 3.07D-03 ErrMax= 3.07D-03 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.70D-04 MaxDP=1.09D-02 OVMax= 1.34D-02 Cycle 2 Pass 1 IDiag 1: E= -618.923469511555 Delta-E= -0.000626775332 Rises=F Damp=T DIIS: error= 1.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.923469511555 IErMin= 2 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.90D-04 MaxDP=6.11D-03 DE=-6.27D-04 OVMax= 4.45D-03 Cycle 3 Pass 1 IDiag 1: E= -618.924098333996 Delta-E= -0.000628822441 Rises=F Damp=F DIIS: error= 9.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -618.924098333996 IErMin= 3 ErrMin= 9.22D-04 ErrMax= 9.22D-04 EMaxC= 1.00D-01 BMatC= 7.27D-05 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.22D-03 Coeff-Com: -0.862D+00 0.161D+01 0.252D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.854D+00 0.160D+01 0.259D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.43D-03 DE=-6.29D-04 OVMax= 2.68D-03 Cycle 4 Pass 1 IDiag 1: E= -618.924162238691 Delta-E= -0.000063904695 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924162238691 IErMin= 4 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 7.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.288D+00 0.527D+00 0.179D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.218D-01 0.978D+00 Coeff: -0.287D+00 0.526D+00 0.179D+00 0.583D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=4.52D-04 DE=-6.39D-05 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: E= -618.924165811270 Delta-E= -0.000003572578 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924165811270 IErMin= 5 ErrMin= 4.72D-05 ErrMax= 4.72D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 4.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-01 0.144D+00 0.845D-01 0.292D+00 0.559D+00 Coeff: -0.796D-01 0.144D+00 0.845D-01 0.292D+00 0.559D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.37D-04 DE=-3.57D-06 OVMax= 3.07D-04 Cycle 6 Pass 1 IDiag 1: E= -618.924166105390 Delta-E= -0.000000294120 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924166105390 IErMin= 6 ErrMin= 3.84D-05 ErrMax= 3.84D-05 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.217D-01 0.396D-01 0.133D+00 0.438D+00 0.381D+00 Coeff: -0.126D-01 0.217D-01 0.396D-01 0.133D+00 0.438D+00 0.381D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=9.20D-05 DE=-2.94D-07 OVMax= 1.01D-04 Cycle 7 Pass 1 IDiag 1: E= -618.924166271176 Delta-E= -0.000000165786 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924166271176 IErMin= 7 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-02-0.138D-01 0.893D-02 0.289D-01 0.163D+00 0.207D+00 Coeff-Com: 0.599D+00 Coeff: 0.719D-02-0.138D-01 0.893D-02 0.289D-01 0.163D+00 0.207D+00 Coeff: 0.599D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=2.12D-05 DE=-1.66D-07 OVMax= 8.03D-05 Cycle 8 Pass 1 IDiag 1: E= -618.924166277386 Delta-E= -0.000000006210 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924166277386 IErMin= 8 ErrMin= 8.77D-06 ErrMax= 8.77D-06 EMaxC= 1.00D-01 BMatC= 7.36D-09 BMatP= 9.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-02-0.148D-01 0.111D-02 0.344D-02 0.663D-01 0.108D+00 Coeff-Com: 0.486D+00 0.342D+00 Coeff: 0.790D-02-0.148D-01 0.111D-02 0.344D-02 0.663D-01 0.108D+00 Coeff: 0.486D+00 0.342D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=1.60D-05 DE=-6.21D-09 OVMax= 1.74D-05 Cycle 9 Pass 1 IDiag 1: E= -618.924166282554 Delta-E= -0.000000005168 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924166282554 IErMin= 9 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 7.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.491D-02-0.229D-02-0.641D-02-0.118D-01 0.152D-02 Coeff-Com: 0.119D+00 0.208D+00 0.695D+00 Coeff: 0.268D-02-0.491D-02-0.229D-02-0.641D-02-0.118D-01 0.152D-02 Coeff: 0.119D+00 0.208D+00 0.695D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=4.46D-06 DE=-5.17D-09 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 1: E= -618.924166283075 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924166283075 IErMin=10 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.302D-03-0.903D-03-0.185D-02-0.755D-02-0.600D-02 Coeff-Com: 0.233D-02 0.303D-01 0.196D+00 0.788D+00 Coeff: 0.174D-03-0.302D-03-0.903D-03-0.185D-02-0.755D-02-0.600D-02 Coeff: 0.233D-02 0.303D-01 0.196D+00 0.788D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.21D-06 DE=-5.22D-10 OVMax= 3.81D-06 Cycle 11 Pass 1 IDiag 1: E= -618.924166283099 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.924166283099 IErMin=11 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.345D-03-0.200D-03-0.176D-03-0.213D-02-0.266D-02 Coeff-Com: -0.893D-02-0.453D-02 0.231D-01 0.352D+00 0.643D+00 Coeff: -0.183D-03 0.345D-03-0.200D-03-0.176D-03-0.213D-02-0.266D-02 Coeff: -0.893D-02-0.453D-02 0.231D-01 0.352D+00 0.643D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=6.45D-07 DE=-2.39D-11 OVMax= 1.51D-06 Cycle 12 Pass 1 IDiag 1: E= -618.924166283101 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.924166283101 IErMin=11 ErrMin= 1.05D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.337D-03 0.323D-04 0.202D-03-0.200D-03-0.945D-03 Coeff-Com: -0.722D-02-0.961D-02-0.217D-01 0.127D+00 0.495D+00 0.417D+00 Coeff: -0.182D-03 0.337D-03 0.323D-04 0.202D-03-0.200D-03-0.945D-03 Coeff: -0.722D-02-0.961D-02-0.217D-01 0.127D+00 0.495D+00 0.417D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=3.05D-07 DE=-2.05D-12 OVMax= 3.52D-07 Cycle 13 Pass 1 IDiag 1: E= -618.924166283102 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -618.924166283102 IErMin=13 ErrMin= 3.48D-08 ErrMax= 3.48D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-04 0.138D-03 0.631D-04 0.106D-03 0.184D-03-0.186D-03 Coeff-Com: -0.251D-02-0.454D-02-0.162D-01 0.305D-02 0.181D+00 0.246D+00 Coeff-Com: 0.593D+00 Coeff: -0.748D-04 0.138D-03 0.631D-04 0.106D-03 0.184D-03-0.186D-03 Coeff: -0.251D-02-0.454D-02-0.162D-01 0.305D-02 0.181D+00 0.246D+00 Coeff: 0.593D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=8.78D-08 DE=-4.55D-13 OVMax= 3.77D-07 SCF Done: E(RB+HF-LYP) = -618.924166283 A.U. after 13 cycles Convg = 0.8102D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.795936282550D+02 PE=-2.121504061312D+03 EE= 7.077138751746D+02 Leave Link 502 at Mon May 26 17:44:48 2008, MaxMem= 1468006400 cpu: 13.8 (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= 666 NPrTT= 4804 LenC2= 639 LenP2D= 3229. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:44:49 2008, MaxMem= 1468006400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:44:50 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 May 26 17:44:52 2008, MaxMem= 1468006400 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.15804507D-02 1.20912547D-01-9.70721735D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000280428 -0.000060207 -0.000309155 2 6 -0.000977405 -0.000458716 0.000693072 3 8 0.000725891 0.000668786 -0.000713061 4 29 0.000579947 -0.000669093 0.000839162 5 6 -0.000910550 0.001221100 -0.001010085 6 8 0.000301688 -0.000701871 0.000500068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221100 RMS 0.000705886 Leave Link 716 at Mon May 26 17:44:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001681330 RMS 0.000762365 Search for a local minimum. Step number 9 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 1.42D+00 RLast= 5.10D-02 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15239 R2 0.00178 0.13614 R3 0.00639 -0.00225 1.18919 R4 -0.00414 0.00614 -0.07758 0.11536 R5 0.00081 -0.00015 0.04610 -0.01173 1.21067 A1 -0.00078 0.00309 0.01014 -0.00030 0.00930 A2 0.00368 -0.00864 -0.02384 0.02352 -0.00275 A3 -0.00577 0.01645 0.05199 -0.02664 0.02446 A4 0.00685 -0.01653 -0.06893 0.05259 -0.00577 D1 -0.00027 0.00080 0.00124 -0.00128 0.00282 D2 -0.00016 0.00041 0.00147 -0.00115 0.00023 D3 0.00034 -0.00080 -0.00263 0.00138 -0.00029 A1 A2 A3 A4 D1 A1 0.21417 A2 -0.01264 0.22951 A3 -0.06890 -0.00654 0.09794 A4 -0.03647 -0.04390 -0.03602 0.15490 D1 -0.00940 -0.00261 -0.01867 -0.00863 0.02662 D2 0.00050 0.00077 0.00029 0.00162 0.00010 D3 0.00016 -0.00104 0.00160 -0.00219 -0.00002 D2 D3 D2 0.06939 D3 0.00004 0.01057 Eigenvalues --- 0.00925 0.01040 0.05471 0.06431 0.06988 Eigenvalues --- 0.13696 0.15260 0.19381 0.25001 0.25033 Eigenvalues --- 1.15868 1.25591 RFO step: Lambda=-2.90797459D-05. Quartic linear search produced a step of 0.61662. Iteration 1 RMS(Cart)= 0.01551362 RMS(Int)= 0.00012012 Iteration 2 RMS(Cart)= 0.00013755 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66995 0.00003 0.00138 0.00047 0.00185 3.67180 R2 4.37416 -0.00018 -0.00463 -0.00094 -0.00557 4.36859 R3 2.21022 -0.00115 -0.00190 -0.00033 -0.00223 2.20799 R4 3.67539 -0.00048 0.00695 -0.00183 0.00511 3.68050 R5 2.20854 0.00047 -0.00055 0.00061 0.00007 2.20861 A1 2.80887 0.00017 0.00855 -0.00412 0.00443 2.81331 A2 2.74295 -0.00081 0.00020 -0.00614 -0.00594 2.73702 A3 2.78282 0.00127 0.01964 -0.00293 0.01672 2.79953 A4 2.75456 -0.00168 0.00303 -0.01400 -0.01097 2.74359 D1 0.05944 -0.00011 0.02033 -0.01458 0.00575 0.06518 D2 0.27689 0.00005 -0.00010 0.00117 0.00107 0.27796 D3 0.05173 -0.00013 -0.00579 -0.01343 -0.01922 0.03251 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.025532 0.001800 NO RMS Displacement 0.015485 0.001200 NO Predicted change in Energy=-2.416145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:44:53 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 0.517380 4.566280 -3.198254 2 6 0 -0.765479 3.400477 -2.320448 3 8 0 -1.137885 2.581184 -1.575280 4 29 0 2.514877 5.562313 -3.800042 5 6 0 4.428869 5.856986 -4.007625 6 8 0 5.570688 5.623648 -3.919471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943031 0.000000 3 O 3.051976 1.168419 0.000000 4 Cu 2.311757 4.198031 5.213383 0.000000 5 C 4.197708 5.988510 6.901879 1.947637 0.000000 6 O 5.212878 6.902635 7.730250 3.058759 1.168746 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.4495501 0.5868119 0.5530176 Leave Link 202 at Mon May 26 17:44:53 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.3031762584 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:44:54 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3228. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:44:54 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:44:55 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= -408.182258632110 Leave Link 401 at Mon May 26 17:44:55 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924143102241 DIIS: error= 4.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924143102241 IErMin= 1 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=1.70D-03 OVMax= 3.25D-03 Cycle 2 Pass 1 IDiag 1: E= -618.924197646714 Delta-E= -0.000054544474 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924197646714 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 5.41D-05 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.101D+01 Coeff: -0.102D-01 0.101D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=5.70D-04 DE=-5.45D-05 OVMax= 1.35D-03 Cycle 3 Pass 1 IDiag 1: E= -618.924197540561 Delta-E= 0.000000106153 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924197646714 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 6.94D-07 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: -0.308D-01 0.722D+00 0.309D+00 Coeff-En: 0.000D+00 0.517D+00 0.483D+00 Coeff: -0.145D-01 0.613D+00 0.401D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=4.23D-04 DE= 1.06D-07 OVMax= 5.56D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924198963197 Delta-E= -0.000001422636 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924198963197 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 6.94D-07 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: -0.268D-01 0.284D+00 0.359D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D+00 0.652D+00 Coeff: -0.132D-01 0.140D+00 0.354D+00 0.519D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.54D-04 DE=-1.42D-06 OVMax= 3.47D-04 Cycle 5 Pass 1 IDiag 1: E= -618.924199847494 Delta-E= -0.000000884297 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924199847494 IErMin= 5 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.730D-01 0.221D+00 0.377D+00 0.341D+00 Coeff: -0.117D-01 0.730D-01 0.221D+00 0.377D+00 0.341D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=9.54D-05 DE=-8.84D-07 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: E= -618.924200051587 Delta-E= -0.000000204093 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924200051587 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 2.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02-0.282D-01 0.544D-01 0.158D+00 0.284D+00 0.532D+00 Coeff: -0.113D-02-0.282D-01 0.544D-01 0.158D+00 0.284D+00 0.532D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.70D-05 DE=-2.04D-07 OVMax= 6.87D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924200069401 Delta-E= -0.000000017814 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924200069401 IErMin= 7 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-03-0.324D-01 0.893D-02 0.638D-01 0.168D+00 0.388D+00 Coeff-Com: 0.403D+00 Coeff: 0.994D-03-0.324D-01 0.893D-02 0.638D-01 0.168D+00 0.388D+00 Coeff: 0.403D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=1.51D-05 DE=-1.78D-08 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: E= -618.924200072100 Delta-E= -0.000000002699 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924200072100 IErMin= 8 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-03-0.168D-01-0.872D-02 0.554D-02 0.569D-01 0.164D+00 Coeff-Com: 0.340D+00 0.458D+00 Coeff: 0.960D-03-0.168D-01-0.872D-02 0.554D-02 0.569D-01 0.164D+00 Coeff: 0.340D+00 0.458D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=5.11D-06 DE=-2.70D-09 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: E= -618.924200073012 Delta-E= -0.000000000912 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924200073012 IErMin= 9 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.159D-02-0.520D-02-0.697D-02-0.266D-02 0.362D-02 Coeff-Com: 0.607D-01 0.180D+00 0.771D+00 Coeff: 0.218D-03-0.159D-02-0.520D-02-0.697D-02-0.266D-02 0.362D-02 Coeff: 0.607D-01 0.180D+00 0.771D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.50D-06 DE=-9.12D-10 OVMax= 6.04D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924200073060 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924200073060 IErMin=10 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04 0.851D-03-0.901D-03-0.244D-02-0.565D-02-0.847D-02 Coeff-Com: -0.584D-02 0.186D-01 0.208D+00 0.796D+00 Coeff: -0.136D-04 0.851D-03-0.901D-03-0.244D-02-0.565D-02-0.847D-02 Coeff: -0.584D-02 0.186D-01 0.208D+00 0.796D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=3.10D-07 DE=-4.77D-11 OVMax= 6.03D-07 Cycle 11 Pass 1 IDiag 1: E= -618.924200073062 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.924200073062 IErMin=11 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.652D-03-0.320D-03-0.129D-02-0.371D-02-0.594D-02 Coeff-Com: -0.665D-02 0.493D-02 0.997D-01 0.520D+00 0.393D+00 Coeff: -0.207D-04 0.652D-03-0.320D-03-0.129D-02-0.371D-02-0.594D-02 Coeff: -0.665D-02 0.493D-02 0.997D-01 0.520D+00 0.393D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.87D-09 MaxDP=1.81D-07 DE=-1.93D-12 OVMax= 2.43D-07 SCF Done: E(RB+HF-LYP) = -618.924200073 A.U. after 11 cycles Convg = 0.7867D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796015033367D+02 PE=-2.121579830267D+03 EE= 7.077509505991D+02 Leave Link 502 at Mon May 26 17:44:59 2008, MaxMem= 1468006400 cpu: 12.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:45:01 2008, MaxMem= 1468006400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:45:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 17:45:04 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.79860188D-02 1.20489250D-01-9.90189807D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000079117 -0.000303758 -0.000206161 2 6 0.000017505 0.001182933 -0.000686410 3 8 -0.000150539 -0.000969454 0.000717802 4 29 0.001040282 -0.000116814 0.000441848 5 6 -0.001142774 0.000672299 -0.000583884 6 8 0.000314641 -0.000465206 0.000316804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182933 RMS 0.000636625 Leave Link 716 at Mon May 26 17:45:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001188905 RMS 0.000577808 Search for a local minimum. Step number 10 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Trust test= 1.40D+00 RLast= 3.04D-02 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15248 R2 0.00107 0.14121 R3 0.00168 0.03517 1.50231 R4 -0.00319 -0.00290 -0.15399 0.12208 R5 0.00064 0.00297 0.07672 -0.01024 1.20745 A1 -0.00080 0.00301 0.01297 -0.00025 0.00943 A2 0.00364 -0.00864 -0.02519 0.01384 0.00421 A3 -0.00559 0.01524 0.05274 -0.01463 0.01687 A4 0.00680 -0.01730 -0.07859 0.03316 0.00876 D1 -0.00012 -0.00018 -0.00473 -0.00153 0.00369 D2 -0.00021 0.00074 0.00391 -0.00108 -0.00004 D3 0.00034 -0.00083 -0.00305 -0.00007 0.00077 A1 A2 A3 A4 D1 A1 0.21384 A2 -0.01109 0.21983 A3 -0.07113 0.00703 0.07928 A4 -0.03357 -0.06436 -0.00803 0.11166 D1 -0.00901 -0.00427 -0.01583 -0.01205 0.02657 D2 0.00035 0.00146 -0.00083 0.00302 0.00015 D3 0.00040 -0.00255 0.00371 -0.00537 -0.00028 D2 D3 D2 0.06936 D3 0.00015 0.01033 Eigenvalues --- 0.00928 0.00984 0.05422 0.05581 0.07020 Eigenvalues --- 0.11909 0.14804 0.15420 0.25003 0.25023 Eigenvalues --- 1.19015 1.54531 RFO step: Lambda=-1.51773626D-05. Quartic linear search produced a step of 0.66501. Iteration 1 RMS(Cart)= 0.00790212 RMS(Int)= 0.00021178 Iteration 2 RMS(Cart)= 0.00013095 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67180 -0.00002 0.00123 -0.00020 0.00103 3.67282 R2 4.36859 0.00018 -0.00370 0.00176 -0.00194 4.36665 R3 2.20799 0.00119 -0.00148 0.00092 -0.00056 2.20743 R4 3.68050 -0.00076 0.00340 -0.00430 -0.00090 3.67960 R5 2.20861 0.00042 0.00004 0.00045 0.00049 2.20910 A1 2.81331 0.00009 0.00295 -0.00384 -0.00089 2.81241 A2 2.73702 -0.00049 -0.00395 -0.00392 -0.00787 2.72915 A3 2.79953 0.00067 0.01112 -0.00496 0.00615 2.80569 A4 2.74359 -0.00105 -0.00729 -0.00918 -0.01647 2.72712 D1 0.06518 -0.00012 0.00382 -0.01420 -0.01038 0.05481 D2 0.27796 0.00005 0.00071 0.00105 0.00176 0.27972 D3 0.03251 -0.00008 -0.01278 -0.00833 -0.02111 0.01140 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.013180 0.001800 NO RMS Displacement 0.007941 0.001200 NO Predicted change in Energy=-1.392732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:45:05 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 0.516968 4.568346 -3.198543 2 6 0 -0.767316 3.403346 -2.320550 3 8 0 -1.130911 2.579734 -1.576261 4 29 0 2.515602 5.560292 -3.799354 5 6 0 4.427475 5.860802 -4.013523 6 8 0 5.566632 5.618368 -3.912888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943574 0.000000 3 O 3.049899 1.168120 0.000000 4 Cu 2.310729 4.197240 5.207967 0.000000 5 C 4.198417 5.990918 6.899370 1.947160 0.000000 6 O 5.206913 6.896430 7.716878 3.053694 1.169008 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.4129258 0.5879225 0.5538524 Leave Link 202 at Mon May 26 17:45:05 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.4460742229 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:45:05 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3228. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:45:06 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:45:06 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 May 26 17:45:07 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924012465647 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924012465647 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 8.62D-05 BMatP= 8.62D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.55D-04 MaxDP=5.06D-03 OVMax= 4.54D-03 Cycle 2 Pass 1 IDiag 1: E= -618.924109494619 Delta-E= -0.000097028972 Rises=F Damp=T DIIS: error= 6.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924109494619 IErMin= 2 ErrMin= 6.50D-04 ErrMax= 6.50D-04 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 8.62D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.50D-03 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=2.84D-03 DE=-9.70D-05 OVMax= 1.28D-03 Cycle 3 Pass 1 IDiag 1: E= -618.924209903392 Delta-E= -0.000100408773 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -618.924209903392 IErMin= 3 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.856D+00 0.158D+01 0.274D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.854D+00 0.158D+01 0.276D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=4.91D-04 DE=-1.00D-04 OVMax= 8.47D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924217866210 Delta-E= -0.000007962819 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924217866210 IErMin= 4 ErrMin= 8.76D-05 ErrMax= 8.76D-05 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 9.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D+00 0.616D+00 0.174D+00 0.545D+00 Coeff: -0.335D+00 0.616D+00 0.174D+00 0.545D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.55D-04 DE=-7.96D-06 OVMax= 2.06D-04 Cycle 5 Pass 1 IDiag 1: E= -618.924218015154 Delta-E= -0.000000148944 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924218015154 IErMin= 5 ErrMin= 4.80D-05 ErrMax= 4.80D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 5.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.122D+00 0.845D-01 0.450D+00 0.410D+00 Coeff: -0.672D-01 0.122D+00 0.845D-01 0.450D+00 0.410D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=1.45D-04 DE=-1.49D-07 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: E= -618.924218236434 Delta-E= -0.000000221279 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924218236434 IErMin= 6 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-02-0.122D-01 0.369D-01 0.189D+00 0.279D+00 0.501D+00 Coeff: 0.598D-02-0.122D-01 0.369D-01 0.189D+00 0.279D+00 0.501D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=3.85D-05 DE=-2.21D-07 OVMax= 1.13D-04 Cycle 7 Pass 1 IDiag 1: E= -618.924218274438 Delta-E= -0.000000038004 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924218274438 IErMin= 7 ErrMin= 3.33D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.236D-01 0.110D-01 0.666D-01 0.113D+00 0.234D+00 Coeff-Com: 0.586D+00 Coeff: 0.125D-01-0.236D-01 0.110D-01 0.666D-01 0.113D+00 0.234D+00 Coeff: 0.586D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=1.15D-05 DE=-3.80D-08 OVMax= 2.13D-05 Cycle 8 Pass 1 IDiag 1: E= -618.924218274454 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924218274454 IErMin= 7 ErrMin= 3.33D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.192D-01-0.330D-02-0.428D-02 0.653D-02 0.441D-01 Coeff-Com: 0.577D+00 0.389D+00 Coeff: 0.103D-01-0.192D-01-0.330D-02-0.428D-02 0.653D-02 0.441D-01 Coeff: 0.577D+00 0.389D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=7.77D-06 DE=-1.61D-11 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: E= -618.924218275874 Delta-E= -0.000000001420 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924218275874 IErMin= 9 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.380D-02-0.271D-02-0.746D-02-0.126D-01-0.120D-01 Coeff-Com: 0.132D+00 0.134D+00 0.771D+00 Coeff: 0.207D-02-0.380D-02-0.271D-02-0.746D-02-0.126D-01-0.120D-01 Coeff: 0.132D+00 0.134D+00 0.771D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.60D-06 DE=-1.42D-09 OVMax= 5.29D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924218275921 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924218275921 IErMin=10 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.355D-03-0.787D-03-0.214D-02-0.461D-02-0.490D-02 Coeff-Com: 0.152D-01 0.284D-01 0.284D+00 0.685D+00 Coeff: 0.201D-03-0.355D-03-0.787D-03-0.214D-02-0.461D-02-0.490D-02 Coeff: 0.152D-01 0.284D-01 0.284D+00 0.685D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=6.38D-07 DE=-4.66D-11 OVMax= 1.52D-06 Cycle 11 Pass 1 IDiag 1: E= -618.924218275922 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.924218275922 IErMin=10 ErrMin= 8.90D-08 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.424D-03-0.107D-03-0.254D-03-0.125D-02-0.178D-02 Coeff-Com: -0.126D-01-0.256D-02 0.785D-01 0.528D+00 0.412D+00 Coeff: -0.225D-03 0.424D-03-0.107D-03-0.254D-03-0.125D-02-0.178D-02 Coeff: -0.126D-01-0.256D-02 0.785D-01 0.528D+00 0.412D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=3.01D-07 DE=-1.71D-12 OVMax= 4.31D-07 Cycle 12 Pass 1 IDiag 1: E= -618.924218275924 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -618.924218275924 IErMin=12 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03 0.387D-03 0.125D-03 0.266D-03 0.250D-03-0.264D-03 Coeff-Com: -0.117D-01-0.868D-02-0.177D-01 0.183D+00 0.242D+00 0.613D+00 Coeff: -0.209D-03 0.387D-03 0.125D-03 0.266D-03 0.250D-03-0.264D-03 Coeff: -0.117D-01-0.868D-02-0.177D-01 0.183D+00 0.242D+00 0.613D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=1.01D-07 DE=-1.59D-12 OVMax= 3.16D-07 SCF Done: E(RB+HF-LYP) = -618.924218276 A.U. after 12 cycles Convg = 0.7163D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796070276851D+02 PE=-2.121870922799D+03 EE= 7.078936026152D+02 Leave Link 502 at Mon May 26 17:45:11 2008, MaxMem= 1468006400 cpu: 12.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:45:12 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:45:12 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 May 26 17:45:15 2008, MaxMem= 1468006400 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.88049655D-02 1.22650154D-01-1.01547460D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000238936 -0.000346767 -0.000101527 2 6 0.000445529 0.001586749 -0.001085337 3 8 -0.000495931 -0.001427685 0.001133962 4 29 0.000858094 0.000184942 0.000127357 5 6 -0.000748506 0.000169218 -0.000168070 6 8 0.000179750 -0.000166457 0.000093615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586749 RMS 0.000711986 Leave Link 716 at Mon May 26 17:45:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001886542 RMS 0.000593002 Search for a local minimum. Step number 11 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Trust test= 1.31D+00 RLast= 3.06D-02 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15249 R2 0.00099 0.14374 R3 0.00236 0.05001 1.61024 R4 -0.00405 0.00168 -0.11986 0.10202 R5 0.00123 -0.00135 0.04584 0.00102 1.20205 A1 -0.00073 0.00347 0.02112 0.00014 0.00874 A2 0.00305 -0.00366 0.00475 0.00440 0.00810 A3 -0.00476 0.01026 0.03480 -0.00470 0.01223 A4 0.00531 -0.00510 -0.00378 0.01153 0.01722 D1 -0.00019 0.00039 0.00021 -0.00436 0.00528 D2 -0.00020 0.00076 0.00396 -0.00018 -0.00066 D3 0.00023 0.00008 0.00238 -0.00167 0.00141 A1 A2 A3 A4 D1 A1 0.21422 A2 -0.00983 0.21622 A3 -0.07164 0.01230 0.07418 A4 -0.03111 -0.07093 0.00118 0.09995 D1 -0.00870 -0.00588 -0.01355 -0.01563 0.02618 D2 0.00026 0.00225 -0.00186 0.00475 0.00029 D3 0.00057 -0.00304 0.00437 -0.00623 -0.00055 D2 D3 D2 0.06931 D3 0.00028 0.01027 Eigenvalues --- 0.00841 0.01027 0.05032 0.05965 0.07123 Eigenvalues --- 0.09830 0.14390 0.15330 0.25001 0.25040 Eigenvalues --- 1.19763 1.62746 RFO step: Lambda=-5.29040142D-06. Quartic linear search produced a step of 0.42687. Iteration 1 RMS(Cart)= 0.00646301 RMS(Int)= 0.00006173 Iteration 2 RMS(Cart)= 0.00003959 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 3.67282 -0.00004 0.00044 -0.00044 -0.00001 3.67282 R2 4.36665 0.00032 -0.00083 0.00242 0.00159 4.36824 R3 2.20743 0.00189 -0.00024 0.00107 0.00083 2.20826 R4 3.67960 -0.00055 -0.00038 -0.00356 -0.00395 3.67565 R5 2.20910 0.00022 0.00021 0.00015 0.00036 2.20946 A1 2.81241 0.00007 -0.00038 -0.00099 -0.00138 2.81104 A2 2.72915 -0.00018 -0.00336 -0.00059 -0.00395 2.72520 A3 2.80569 0.00025 0.00263 -0.00203 0.00060 2.80629 A4 2.72712 -0.00031 -0.00703 -0.00111 -0.00814 2.71898 D1 0.05481 -0.00010 -0.00443 -0.00607 -0.01050 0.04431 D2 0.27972 0.00005 0.00075 0.00063 0.00138 0.28111 D3 0.01140 -0.00002 -0.00901 -0.00057 -0.00958 0.00182 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.011816 0.001800 NO RMS Displacement 0.006470 0.001200 NO Predicted change in Energy=-4.462721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:45:15 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 0.515927 4.570568 -3.199961 2 6 0 -0.767032 3.405489 -2.320145 3 8 0 -1.124658 2.578009 -1.576566 4 29 0 2.515802 5.561805 -3.801056 5 6 0 4.425552 5.861814 -4.015900 6 8 0 5.562857 5.613202 -3.907493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943571 0.000000 3 O 3.049134 1.168558 0.000000 4 Cu 2.311573 4.197594 5.206184 0.000000 5 C 4.197409 5.989328 6.894821 1.945073 0.000000 6 O 5.201845 6.889207 7.705095 3.049347 1.169197 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.3340198 0.5889121 0.5544409 Leave Link 202 at Mon May 26 17:45:16 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.5181087824 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:45:16 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= 666 NPrTT= 4804 LenC2= 638 LenP2D= 3231. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:45:17 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:45:17 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. Leave Link 401 at Mon May 26 17:45:17 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924133531444 DIIS: error= 8.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924133531444 IErMin= 1 ErrMin= 8.21D-04 ErrMax= 8.21D-04 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.11D-03 OVMax= 3.17D-03 Cycle 2 Pass 1 IDiag 1: E= -618.924221828818 Delta-E= -0.000088297374 Rises=F Damp=F DIIS: error= 9.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924221828818 IErMin= 2 ErrMin= 9.10D-05 ErrMax= 9.10D-05 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 3.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.106D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=6.95D-04 DE=-8.83D-05 OVMax= 1.12D-03 Cycle 3 Pass 1 IDiag 1: E= -618.924218506844 Delta-E= 0.000003321975 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924221828818 IErMin= 2 ErrMin= 9.10D-05 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 1.30D-06 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: -0.603D-01 0.770D+00 0.290D+00 Coeff-En: 0.000D+00 0.731D+00 0.269D+00 Coeff: -0.238D-01 0.747D+00 0.277D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=4.80D-04 DE= 3.32D-06 OVMax= 6.16D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924223769323 Delta-E= -0.000005262479 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924223769323 IErMin= 4 ErrMin= 6.39D-05 ErrMax= 6.39D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-01 0.333D+00 0.170D+00 0.529D+00 Coeff: -0.318D-01 0.333D+00 0.170D+00 0.529D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.13D-06 MaxDP=1.06D-04 DE=-5.26D-06 OVMax= 1.87D-04 Cycle 5 Pass 1 IDiag 1: E= -618.924223843486 Delta-E= -0.000000074163 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924223843486 IErMin= 5 ErrMin= 4.30D-05 ErrMax= 4.30D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-02 0.884D-01 0.746D-01 0.442D+00 0.405D+00 Coeff: -0.992D-02 0.884D-01 0.746D-01 0.442D+00 0.405D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=9.35D-05 DE=-7.42D-08 OVMax= 1.45D-04 Cycle 6 Pass 1 IDiag 1: E= -618.924223951291 Delta-E= -0.000000107805 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924223951291 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.573D-03 0.253D-01 0.180D+00 0.307D+00 0.489D+00 Coeff: -0.121D-02 0.573D-03 0.253D-01 0.180D+00 0.307D+00 0.489D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=2.83D-05 DE=-1.08D-07 OVMax= 8.97D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924223976960 Delta-E= -0.000000025668 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924223976960 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.981D-02 0.485D-02 0.486D-01 0.113D+00 0.184D+00 Coeff-Com: 0.658D+00 Coeff: 0.444D-03-0.981D-02 0.485D-02 0.486D-01 0.113D+00 0.184D+00 Coeff: 0.658D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=5.64D-06 DE=-2.57D-08 OVMax= 1.65D-05 Cycle 8 Pass 1 IDiag 1: E= -618.924223977059 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924223977059 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.909D-02-0.132D-02 0.549D-02 0.348D-01 0.561D-01 Coeff-Com: 0.575D+00 0.338D+00 Coeff: 0.676D-03-0.909D-02-0.132D-02 0.549D-02 0.348D-01 0.561D-01 Coeff: 0.575D+00 0.338D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=3.67D-06 DE=-9.91D-11 OVMax= 5.69D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924223977515 Delta-E= -0.000000000456 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924223977515 IErMin= 9 ErrMin= 3.47D-07 ErrMax= 3.47D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.250D-02-0.171D-02-0.474D-02-0.715D-02-0.870D-02 Coeff-Com: 0.126D+00 0.165D+00 0.734D+00 Coeff: 0.232D-03-0.250D-02-0.171D-02-0.474D-02-0.715D-02-0.870D-02 Coeff: 0.126D+00 0.165D+00 0.734D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.01D-07 DE=-4.56D-10 OVMax= 4.23D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924223977542 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924223977542 IErMin=10 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-04-0.493D-03-0.667D-03-0.227D-02-0.561D-02-0.665D-02 Coeff-Com: 0.156D-01 0.449D-01 0.311D+00 0.644D+00 Coeff: 0.550D-04-0.493D-03-0.667D-03-0.227D-02-0.561D-02-0.665D-02 Coeff: 0.156D-01 0.449D-01 0.311D+00 0.644D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=5.01D-07 DE=-2.68D-11 OVMax= 1.16D-06 Cycle 11 Pass 1 IDiag 1: E= -618.924223977544 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -618.924223977544 IErMin=10 ErrMin= 7.43D-08 ErrMax= 8.66D-08 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-05-0.341D-04-0.255D-03-0.906D-03-0.301D-02-0.335D-02 Coeff-Com: -0.506D-02 0.111D-01 0.127D+00 0.443D+00 0.431D+00 Coeff: 0.942D-05-0.341D-04-0.255D-03-0.906D-03-0.301D-02-0.335D-02 Coeff: -0.506D-02 0.111D-01 0.127D+00 0.443D+00 0.431D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=1.79D-07 DE=-2.05D-12 OVMax= 3.18D-07 SCF Done: E(RB+HF-LYP) = -618.924223978 A.U. after 11 cycles Convg = 0.9545D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796067184105D+02 PE=-2.122010376277D+03 EE= 7.079613251061D+02 Leave Link 502 at Mon May 26 17:45:21 2008, MaxMem= 1468006400 cpu: 12.0 (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= 666 NPrTT= 4804 LenC2= 638 LenP2D= 3231. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:45:22 2008, MaxMem= 1468006400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:45:22 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 May 26 17:45:26 2008, MaxMem= 1468006400 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.03605686D-01 1.25545828D-01-1.03563910D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000164988 -0.000253612 -0.000082128 2 6 0.000274445 0.000954889 -0.000587657 3 8 -0.000303763 -0.000848530 0.000636463 4 29 0.000380671 0.000187951 0.000048231 5 6 -0.000248173 -0.000033703 0.000010108 6 8 0.000061808 -0.000006995 -0.000025016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954889 RMS 0.000401248 Leave Link 716 at Mon May 26 17:45:26 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001101686 RMS 0.000332999 Search for a local minimum. Step number 12 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 Trust test= 1.28D+00 RLast= 1.75D-02 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15238 R2 0.00198 0.13558 R3 0.00800 -0.00556 1.20809 R4 -0.00545 0.01753 -0.02801 0.08670 R5 0.00172 -0.00794 0.00995 0.00539 1.20139 A1 -0.00052 0.00187 0.00829 0.00428 0.00665 A2 0.00267 -0.00006 0.01656 0.00165 0.00914 A3 -0.00418 0.00488 0.00748 0.00267 0.00857 A4 0.00482 0.00159 0.00969 0.01463 0.01470 D1 -0.00046 0.00261 0.01297 -0.00836 0.00694 D2 -0.00006 -0.00030 -0.00311 0.00248 -0.00187 D3 0.00020 0.00050 0.00301 -0.00123 0.00113 A1 A2 A3 A4 D1 A1 0.21399 A2 -0.00892 0.21417 A3 -0.07276 0.01515 0.07041 A4 -0.02930 -0.07134 0.00272 0.11020 D1 -0.00815 -0.00739 -0.01138 -0.01817 0.02545 D2 0.00002 0.00323 -0.00318 0.00687 0.00066 D3 0.00067 -0.00291 0.00425 -0.00511 -0.00070 D2 D3 D2 0.06916 D3 0.00042 0.01038 Eigenvalues --- 0.00874 0.01046 0.04510 0.06018 0.07034 Eigenvalues --- 0.09529 0.14189 0.15318 0.24999 0.25135 Eigenvalues --- 1.19470 1.21665 RFO step: Lambda=-1.55218368D-06. Quartic linear search produced a step of 0.38660. Iteration 1 RMS(Cart)= 0.00220147 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000224 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 3.67282 -0.00002 0.00000 -0.00025 -0.00025 3.67257 R2 4.36824 0.00022 0.00062 0.00143 0.00205 4.37029 R3 2.20826 0.00110 0.00032 0.00058 0.00090 2.20915 R4 3.67565 -0.00019 -0.00153 -0.00123 -0.00275 3.67290 R5 2.20946 0.00006 0.00014 -0.00006 0.00008 2.20954 A1 2.81104 0.00006 -0.00053 0.00120 0.00067 2.81170 A2 2.72520 -0.00006 -0.00153 0.00089 -0.00064 2.72456 A3 2.80629 0.00011 0.00023 0.00153 0.00177 2.80805 A4 2.71898 0.00005 -0.00315 0.00291 -0.00024 2.71874 D1 0.04431 -0.00007 -0.00406 0.00041 -0.00365 0.04066 D2 0.28111 0.00005 0.00053 0.00045 0.00099 0.28209 D3 0.00182 0.00001 -0.00370 0.00253 -0.00118 0.00065 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.003632 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy=-1.260008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:45:27 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 0.516383 4.569616 -3.199206 2 6 0 -0.768153 3.406092 -2.319926 3 8 0 -1.126261 2.577706 -1.576840 4 29 0 2.517724 5.560415 -3.800313 5 6 0 4.425557 5.862236 -4.016459 6 8 0 5.563198 5.614822 -3.908375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943439 0.000000 3 O 3.049271 1.169034 0.000000 4 Cu 2.312656 4.198767 5.207591 0.000000 5 C 4.197667 5.990450 6.896561 1.943616 0.000000 6 O 5.202472 6.891130 7.707722 3.047876 1.169240 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.3752813 0.5885264 0.5542395 Leave Link 202 at Mon May 26 17:45:27 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.4916808403 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:45:27 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= 666 NPrTT= 4804 LenC2= 638 LenP2D= 3231. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:45:28 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:45:28 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. Leave Link 401 at Mon May 26 17:45:29 2008, MaxMem= 1468006400 cpu: 0.3 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924222875350 DIIS: error= 8.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924222875350 IErMin= 1 ErrMin= 8.64D-05 ErrMax= 8.64D-05 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=4.66D-04 OVMax= 5.73D-04 Cycle 2 Pass 1 IDiag 1: E= -618.924225255893 Delta-E= -0.000002380543 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924225255893 IErMin= 2 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.759D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.91D-04 DE=-2.38D-06 OVMax= 3.08D-04 Cycle 3 Pass 1 IDiag 1: E= -618.924224611057 Delta-E= 0.000000644836 Rises=F Damp=F DIIS: error= 9.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924225255893 IErMin= 2 ErrMin= 5.24D-05 ErrMax= 9.68D-05 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-01 0.671D+00 0.357D+00 Coeff: -0.275D-01 0.671D+00 0.357D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.90D-04 DE= 6.45D-07 OVMax= 1.97D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924225508220 Delta-E= -0.000000897163 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924225508220 IErMin= 4 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.434D+00 0.262D+00 0.331D+00 Coeff: -0.267D-01 0.434D+00 0.262D+00 0.331D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=3.80D-05 DE=-8.97D-07 OVMax= 9.47D-05 Cycle 5 Pass 1 IDiag 1: E= -618.924225555257 Delta-E= -0.000000047037 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924225555257 IErMin= 5 ErrMin= 9.92D-06 ErrMax= 9.92D-06 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.133D+00 0.105D+00 0.267D+00 0.510D+00 Coeff: -0.148D-01 0.133D+00 0.105D+00 0.267D+00 0.510D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.38D-05 DE=-4.70D-08 OVMax= 3.59D-05 Cycle 6 Pass 1 IDiag 1: E= -618.924225561450 Delta-E= -0.000000006193 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924225561450 IErMin= 6 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.172D-01 0.235D-01 0.119D+00 0.252D+00 0.591D+00 Coeff: -0.353D-02 0.172D-01 0.235D-01 0.119D+00 0.252D+00 0.591D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=5.79D-06 DE=-6.19D-09 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924225561891 Delta-E= -0.000000000441 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924225561891 IErMin= 7 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03-0.349D-02 0.378D-02 0.581D-01 0.120D+00 0.476D+00 Coeff-Com: 0.346D+00 Coeff: -0.965D-03-0.349D-02 0.378D-02 0.581D-01 0.120D+00 0.476D+00 Coeff: 0.346D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=3.12D-06 DE=-4.41D-10 OVMax= 5.81D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924225562112 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924225562112 IErMin= 8 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.863D-02-0.617D-02 0.726D-04-0.288D-02 0.139D+00 Coeff-Com: 0.245D+00 0.633D+00 Coeff: 0.559D-03-0.863D-02-0.617D-02 0.726D-04-0.288D-02 0.139D+00 Coeff: 0.245D+00 0.633D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.69D-08 MaxDP=1.09D-06 DE=-2.21D-10 OVMax= 3.25D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924225562142 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924225562142 IErMin= 9 ErrMin= 5.30D-08 ErrMax= 5.30D-08 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.202D-02-0.194D-02-0.562D-02-0.123D-01-0.178D-02 Coeff-Com: 0.397D-01 0.131D+00 0.853D+00 Coeff: 0.233D-03-0.202D-02-0.194D-02-0.562D-02-0.123D-01-0.178D-02 Coeff: 0.397D-01 0.131D+00 0.853D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=3.05D-07 DE=-3.02D-11 OVMax= 1.49D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924225562144 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924225562144 IErMin=10 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 5.86D-14 BMatP= 3.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-04-0.520D-04-0.244D-03-0.208D-02-0.464D-02-0.117D-01 Coeff-Com: 0.496D-03 0.800D-02 0.309D+00 0.702D+00 Coeff: 0.358D-04-0.520D-04-0.244D-03-0.208D-02-0.464D-02-0.117D-01 Coeff: 0.496D-03 0.800D-02 0.309D+00 0.702D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.63D-09 MaxDP=1.09D-07 DE=-1.36D-12 OVMax= 3.39D-07 SCF Done: E(RB+HF-LYP) = -618.924225562 A.U. after 10 cycles Convg = 0.7634D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796040394866D+02 PE=-2.121951408450D+03 EE= 7.079314625605D+02 Leave Link 502 at Mon May 26 17:45:32 2008, MaxMem= 1468006400 cpu: 11.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 638 LenP2D= 3231. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:45:33 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:45:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 17:45:37 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.02525720D-01 1.27766592D-01-1.04901789D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000046226 -0.000171107 -0.000114751 2 6 0.000000725 0.000278038 -0.000009754 3 8 -0.000030197 -0.000195538 0.000062893 4 29 0.000049213 0.000120501 0.000081178 5 6 0.000026950 -0.000061646 0.000028993 6 8 -0.000000465 0.000029752 -0.000048559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278038 RMS 0.000104676 Leave Link 716 at Mon May 26 17:45:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190511 RMS 0.000076263 Search for a local minimum. Step number 13 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 Trust test= 1.26D+00 RLast= 5.69D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15233 R2 0.00262 0.12634 R3 0.00921 -0.04124 1.15981 R4 -0.00532 0.02045 -0.05490 0.09847 R5 0.00167 -0.00852 0.02463 0.00089 1.20305 A1 -0.00041 -0.00046 -0.00214 0.00468 0.00680 A2 0.00235 0.00287 0.03396 -0.00327 0.01141 A3 -0.00389 0.00016 -0.01647 0.00607 0.00738 A4 0.00578 -0.00739 -0.05547 0.02688 0.01155 D1 -0.00090 0.00701 0.03805 -0.01371 0.00893 D2 0.00029 -0.00371 -0.02394 0.00691 -0.00344 D3 0.00031 -0.00050 -0.00368 0.00009 0.00075 A1 A2 A3 A4 D1 A1 0.21332 A2 -0.00836 0.21248 A3 -0.07397 0.01731 0.06709 A4 -0.03207 -0.07253 -0.00011 0.11197 D1 -0.00708 -0.00865 -0.00897 -0.01835 0.02419 D2 -0.00086 0.00402 -0.00501 0.00732 0.00146 D3 0.00041 -0.00294 0.00396 -0.00499 -0.00063 D2 D3 D2 0.06869 D3 0.00041 0.01038 Eigenvalues --- 0.00852 0.01017 0.03549 0.05571 0.06860 Eigenvalues --- 0.10815 0.13363 0.15321 0.24945 0.25062 Eigenvalues --- 1.15762 1.21697 RFO step: Lambda=-3.64510827D-07. Quartic linear search produced a step of 0.35162. Iteration 1 RMS(Cart)= 0.00327404 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000373 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 3.67257 0.00000 -0.00009 -0.00003 -0.00011 3.67245 R2 4.37029 0.00009 0.00072 0.00040 0.00112 4.37141 R3 2.20915 0.00019 0.00032 0.00003 0.00035 2.20950 R4 3.67290 0.00002 -0.00097 0.00030 -0.00067 3.67223 R5 2.20954 -0.00001 0.00003 -0.00005 -0.00003 2.20952 A1 2.81170 0.00002 0.00023 0.00067 0.00090 2.81261 A2 2.72456 -0.00005 -0.00022 0.00024 0.00002 2.72458 A3 2.80805 0.00006 0.00062 0.00116 0.00178 2.80983 A4 2.71874 0.00012 -0.00008 0.00152 0.00144 2.72018 D1 0.04066 -0.00006 -0.00128 -0.00038 -0.00166 0.03900 D2 0.28209 0.00005 0.00035 0.00059 0.00093 0.28302 D3 0.00065 0.00001 -0.00041 0.00160 0.00118 0.00183 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in Energy=-2.976558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:45:37 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 0.516940 4.568155 -3.198209 2 6 0 -0.769507 3.406202 -2.319776 3 8 0 -1.129096 2.577858 -1.577071 4 29 0 2.519265 5.558510 -3.799051 5 6 0 4.426241 5.862550 -4.016473 6 8 0 5.564606 5.617612 -3.910541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943379 0.000000 3 O 3.049394 1.169217 0.000000 4 Cu 2.313249 4.199608 5.208841 0.000000 5 C 4.198529 5.992347 6.899395 1.943263 0.000000 6 O 5.204586 6.895060 7.713030 3.047955 1.169227 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.4335161 0.5879257 0.5539081 Leave Link 202 at Mon May 26 17:45:38 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.4487360266 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:45:38 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3230. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:45:38 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:45:39 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. Leave Link 401 at Mon May 26 17:45:39 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924217359472 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924217359472 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 3.61D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=9.40D-04 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: E= -618.924225744800 Delta-E= -0.000008385329 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924225744800 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 3.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-01 0.103D+01 Coeff: -0.270D-01 0.103D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=2.52D-04 DE=-8.39D-06 OVMax= 3.39D-04 Cycle 3 Pass 1 IDiag 1: E= -618.924224713329 Delta-E= 0.000001031472 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924225744800 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.77D-07 IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 Coeff-Com: -0.628D-01 0.820D+00 0.243D+00 Coeff-En: 0.000D+00 0.821D+00 0.179D+00 Coeff: -0.287D-01 0.821D+00 0.208D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.55D-04 DE= 1.03D-06 OVMax= 2.38D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924225963286 Delta-E= -0.000001249957 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924225963286 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.286D+00 0.373D-01 0.704D+00 Coeff: -0.272D-01 0.286D+00 0.373D-01 0.704D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.31D-05 DE=-1.25D-06 OVMax= 7.54D-05 Cycle 5 Pass 1 IDiag 1: E= -618.924225971276 Delta-E= -0.000000007991 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924225971276 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-02 0.747D-01-0.136D-01 0.551D+00 0.397D+00 Coeff: -0.912D-02 0.747D-01-0.136D-01 0.551D+00 0.397D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.06D-05 DE=-7.99D-09 OVMax= 2.91D-05 Cycle 6 Pass 1 IDiag 1: E= -618.924225980403 Delta-E= -0.000000009127 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924225980403 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03-0.203D-02-0.947D-02 0.176D+00 0.211D+00 0.625D+00 Coeff: -0.894D-03-0.203D-02-0.947D-02 0.176D+00 0.211D+00 0.625D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=5.11D-06 DE=-9.13D-09 OVMax= 1.31D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924225980941 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924225980941 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.814D-02-0.685D-02 0.889D-01 0.121D+00 0.452D+00 Coeff-Com: 0.353D+00 Coeff: 0.116D-03-0.814D-02-0.685D-02 0.889D-01 0.121D+00 0.452D+00 Coeff: 0.353D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.00D-06 DE=-5.38D-10 OVMax= 3.12D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924225981038 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 6.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924225981038 IErMin= 8 ErrMin= 6.02D-07 ErrMax= 6.02D-07 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.620D-02-0.279D-02 0.661D-02 0.139D-01 0.128D+00 Coeff-Com: 0.296D+00 0.564D+00 Coeff: 0.458D-03-0.620D-02-0.279D-02 0.661D-02 0.139D-01 0.128D+00 Coeff: 0.296D+00 0.564D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=9.08D-07 DE=-9.66D-11 OVMax= 2.95D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924225981061 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924225981061 IErMin= 9 ErrMin= 6.27D-08 ErrMax= 6.27D-08 EMaxC= 1.00D-01 BMatC= 8.26D-13 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.193D-02-0.415D-03-0.846D-02-0.925D-02 0.769D-03 Coeff-Com: 0.982D-01 0.253D+00 0.668D+00 Coeff: 0.193D-03-0.193D-02-0.415D-03-0.846D-02-0.925D-02 0.769D-03 Coeff: 0.982D-01 0.253D+00 0.668D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.61D-07 DE=-2.25D-11 OVMax= 1.20D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924225981063 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924225981063 IErMin=10 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 3.80D-14 BMatP= 8.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.696D-04-0.348D-04-0.173D-02-0.256D-02-0.517D-02 Coeff-Com: 0.339D-02 0.231D-01 0.148D+00 0.835D+00 Coeff: 0.163D-04-0.696D-04-0.348D-04-0.173D-02-0.256D-02-0.517D-02 Coeff: 0.339D-02 0.231D-01 0.148D+00 0.835D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=6.81D-08 DE=-2.05D-12 OVMax= 2.88D-07 SCF Done: E(RB+HF-LYP) = -618.924225981 A.U. after 10 cycles Convg = 0.6446D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796026930050D+02 PE=-2.121863216703D+03 EE= 7.078875616904D+02 Leave Link 502 at Mon May 26 17:45:42 2008, MaxMem= 1468006400 cpu: 11.2 (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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3230. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:45:43 2008, MaxMem= 1468006400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:45:44 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 May 26 17:45:47 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.00605077D-01 1.28922359D-01-1.05397324D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000019995 -0.000126919 -0.000140026 2 6 -0.000106764 0.000013704 0.000214451 3 8 0.000078941 0.000058234 -0.000158464 4 29 -0.000055906 0.000083178 0.000112327 5 6 0.000084836 -0.000054188 0.000013824 6 8 -0.000021102 0.000025992 -0.000042112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214451 RMS 0.000095541 Leave Link 716 at Mon May 26 17:45:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163555 RMS 0.000063661 Search for a local minimum. Step number 14 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.41D+00 RLast= 3.60D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15246 R2 0.00159 0.13246 R3 0.00324 0.01731 1.59210 R4 -0.00417 0.00645 -0.12353 0.10553 R5 0.00113 -0.00162 0.05450 -0.00207 1.20458 A1 -0.00082 0.00288 0.02564 -0.00093 0.00951 A2 0.00193 0.01045 0.07125 -0.00579 0.01150 A3 -0.00393 -0.00270 -0.01620 0.00226 0.01022 A4 0.00656 -0.02166 -0.08472 0.02283 0.01384 D1 -0.00134 0.01522 0.06938 -0.01459 0.00857 D2 0.00074 -0.01116 -0.05242 0.00813 -0.00342 D3 0.00036 -0.00176 -0.00629 -0.00044 0.00109 A1 A2 A3 A4 D1 A1 0.21490 A2 -0.00578 0.21151 A3 -0.07442 0.02133 0.06286 A4 -0.03564 -0.06558 -0.00873 0.09378 D1 -0.00461 -0.01111 -0.00417 -0.00954 0.02035 D2 -0.00313 0.00599 -0.00910 0.00046 0.00448 D3 0.00009 -0.00231 0.00315 -0.00693 0.00023 D2 D3 D2 0.06636 D3 -0.00029 0.01019 Eigenvalues --- 0.00853 0.00953 0.02091 0.05596 0.06757 Eigenvalues --- 0.10228 0.13665 0.15330 0.23969 0.25050 Eigenvalues --- 1.19800 1.62417 RFO step: Lambda=-2.57686719D-07. Quartic linear search produced a step of 0.69445. Iteration 1 RMS(Cart)= 0.00284279 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000346 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 3.67245 0.00000 -0.00008 0.00002 -0.00006 3.67240 R2 4.37141 0.00001 0.00078 0.00007 0.00085 4.37226 R3 2.20950 -0.00016 0.00024 -0.00007 0.00017 2.20967 R4 3.67223 0.00006 -0.00046 0.00025 -0.00021 3.67202 R5 2.20952 -0.00003 -0.00002 -0.00002 -0.00004 2.20948 A1 2.81261 -0.00001 0.00063 0.00004 0.00067 2.81328 A2 2.72458 -0.00005 0.00001 -0.00026 -0.00025 2.72432 A3 2.80983 0.00003 0.00124 0.00038 0.00161 2.81145 A4 2.72018 0.00009 0.00100 0.00038 0.00138 2.72156 D1 0.03900 -0.00005 -0.00116 -0.00223 -0.00339 0.03561 D2 0.28302 0.00005 0.00065 0.00085 0.00150 0.28453 D3 0.00183 0.00001 0.00082 0.00079 0.00161 0.00344 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004643 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-2.125724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:45:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.517280 4.566850 -3.197525 2 6 0 -0.770841 3.406486 -2.319512 3 8 0 -1.131307 2.577928 -1.577331 4 29 0 2.520487 5.556745 -3.797922 5 6 0 4.426912 5.862810 -4.016334 6 8 0 5.565919 5.620069 -3.912497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943350 0.000000 3 O 3.049373 1.169306 0.000000 4 Cu 2.313700 4.200256 5.209604 0.000000 5 C 4.199427 5.994111 6.901665 1.943151 0.000000 6 O 5.206651 6.898702 7.717543 3.048245 1.169207 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.4829311 0.5874135 0.5536228 Leave Link 202 at Mon May 26 17:45:47 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.4109484821 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:45:48 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:45:48 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:45:49 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. Leave Link 401 at Mon May 26 17:45:49 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924219524440 DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924219524440 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.82D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=8.35D-04 OVMax= 9.50D-04 Cycle 2 Pass 1 IDiag 1: E= -618.924226135983 Delta-E= -0.000006611543 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924226135983 IErMin= 2 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.104D+01 Coeff: -0.442D-01 0.104D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.69D-04 DE=-6.61D-06 OVMax= 3.00D-04 Cycle 3 Pass 1 IDiag 1: E= -618.924225507009 Delta-E= 0.000000628974 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924226135983 IErMin= 2 ErrMin= 3.14D-05 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 1.13D-07 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: -0.645D-01 0.828D+00 0.237D+00 Coeff-En: 0.000D+00 0.815D+00 0.185D+00 Coeff: -0.314D-01 0.821D+00 0.210D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.36D-06 MaxDP=1.13D-04 DE= 6.29D-07 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924226295472 Delta-E= -0.000000788462 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924226295472 IErMin= 4 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.233D+00 0.416D-01 0.748D+00 Coeff: -0.230D-01 0.233D+00 0.416D-01 0.748D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.53D-05 DE=-7.88D-07 OVMax= 9.01D-05 Cycle 5 Pass 1 IDiag 1: E= -618.924226300118 Delta-E= -0.000000004646 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924226300118 IErMin= 4 ErrMin= 5.07D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-02 0.668D-01 0.408D-02 0.531D+00 0.406D+00 Coeff: -0.829D-02 0.668D-01 0.408D-02 0.531D+00 0.406D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=1.79D-05 DE=-4.65D-09 OVMax= 2.54D-05 Cycle 6 Pass 1 IDiag 1: E= -618.924226304301 Delta-E= -0.000000004183 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924226304301 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02-0.677D-03-0.255D-02 0.204D+00 0.271D+00 0.530D+00 Coeff: -0.116D-02-0.677D-03-0.255D-02 0.204D+00 0.271D+00 0.530D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=4.63D-06 DE=-4.18D-09 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924226304943 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924226304943 IErMin= 7 ErrMin= 5.56D-07 ErrMax= 5.56D-07 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.900D-02-0.307D-02 0.646D-01 0.108D+00 0.282D+00 Coeff-Com: 0.557D+00 Coeff: 0.347D-03-0.900D-02-0.307D-02 0.646D-01 0.108D+00 0.282D+00 Coeff: 0.557D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.55D-06 DE=-6.42D-10 OVMax= 4.90D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924226304965 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924226304965 IErMin= 7 ErrMin= 5.56D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.761D-02-0.232D-02 0.129D-01 0.343D-01 0.130D+00 Coeff-Com: 0.486D+00 0.346D+00 Coeff: 0.534D-03-0.761D-02-0.232D-02 0.129D-01 0.343D-01 0.130D+00 Coeff: 0.486D+00 0.346D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=9.02D-07 DE=-2.17D-11 OVMax= 1.48D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924226304994 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924226304994 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.219D-02-0.764D-03-0.932D-02-0.106D-01-0.119D-03 Coeff-Com: 0.141D+00 0.178D+00 0.703D+00 Coeff: 0.217D-03-0.219D-02-0.764D-03-0.932D-02-0.106D-01-0.119D-03 Coeff: 0.141D+00 0.178D+00 0.703D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=2.73D-07 DE=-2.89D-11 OVMax= 1.26D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924226304997 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924226304997 IErMin=10 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 2.85D-14 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.994D-04-0.121D-03-0.246D-02-0.375D-02-0.579D-02 Coeff-Com: 0.595D-02 0.252D-01 0.158D+00 0.823D+00 Coeff: 0.219D-04-0.994D-04-0.121D-03-0.246D-02-0.375D-02-0.579D-02 Coeff: 0.595D-02 0.252D-01 0.158D+00 0.823D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=6.77D-08 DE=-2.73D-12 OVMax= 2.31D-07 SCF Done: E(RB+HF-LYP) = -618.924226305 A.U. after 10 cycles Convg = 0.5982D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796020055449D+02 PE=-2.121786603864D+03 EE= 7.078494235318D+02 Leave Link 502 at Mon May 26 17:45:53 2008, MaxMem= 1468006400 cpu: 12.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:45:54 2008, MaxMem= 1468006400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:45:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon May 26 17:45:57 2008, MaxMem= 1468006400 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.87338625D-02 1.30060180D-01-1.05628660D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000067661 -0.000083373 -0.000155012 2 6 -0.000146671 -0.000122765 0.000310632 3 8 0.000123547 0.000179787 -0.000255435 4 29 -0.000110930 0.000054799 0.000134743 5 6 0.000097350 -0.000047215 -0.000001760 6 8 -0.000030956 0.000018768 -0.000033167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310632 RMS 0.000135206 Leave Link 716 at Mon May 26 17:45:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000325041 RMS 0.000102145 Search for a local minimum. Step number 15 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.52D+00 RLast= 4.71D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15272 R2 -0.00115 0.16017 R3 -0.00353 0.09640 1.63004 R4 -0.00405 0.00260 -0.08064 0.09230 R5 0.00081 0.00291 0.04361 0.00296 1.20308 A1 -0.00187 0.01412 0.05365 -0.00107 0.01044 A2 0.00221 0.01057 0.04394 0.00313 0.00691 A3 -0.00466 0.00270 0.01161 -0.00247 0.01313 A4 0.00561 -0.01663 -0.02581 0.00878 0.02151 D1 -0.00112 0.01608 0.04541 -0.00619 0.00414 D2 0.00087 -0.01525 -0.04304 0.00197 -0.00042 D3 0.00022 -0.00075 0.00127 -0.00200 0.00198 A1 A2 A3 A4 D1 A1 0.21931 A2 -0.00669 0.20646 A3 -0.07154 0.02437 0.06180 A4 -0.03166 -0.05585 -0.01289 0.07787 D1 -0.00537 -0.01663 -0.00070 0.00100 0.01427 D2 -0.00382 0.01078 -0.01290 -0.00898 0.00965 D3 0.00067 -0.00135 0.00283 -0.00836 0.00126 D2 D3 D2 0.06236 D3 -0.00127 0.01007 Eigenvalues --- 0.00562 0.00877 0.01752 0.05620 0.06718 Eigenvalues --- 0.09094 0.15225 0.15697 0.23204 0.25212 Eigenvalues --- 1.19949 1.65135 RFO step: Lambda=-3.32155430D-07. Quartic linear search produced a step of 1.12234. Iteration 1 RMS(Cart)= 0.00307485 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000524 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 3.67240 0.00001 -0.00006 0.00006 0.00000 3.67239 R2 4.37226 -0.00005 0.00096 -0.00017 0.00079 4.37305 R3 2.20967 -0.00033 0.00019 -0.00014 0.00005 2.20972 R4 3.67202 0.00006 -0.00024 0.00038 0.00014 3.67216 R5 2.20948 -0.00004 -0.00004 -0.00002 -0.00007 2.20941 A1 2.81328 -0.00003 0.00075 -0.00026 0.00049 2.81377 A2 2.72432 -0.00004 -0.00029 -0.00040 -0.00068 2.72364 A3 2.81145 0.00001 0.00181 0.00000 0.00181 2.81326 A4 2.72156 0.00006 0.00155 0.00019 0.00174 2.72330 D1 0.03561 -0.00005 -0.00380 -0.00331 -0.00712 0.02849 D2 0.28453 0.00005 0.00169 0.00122 0.00291 0.28743 D3 0.00344 0.00000 0.00181 0.00089 0.00270 0.00615 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005043 0.001800 NO RMS Displacement 0.003076 0.001200 NO Predicted change in Energy=-2.836474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:45:58 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 0.517414 4.565403 -3.197142 2 6 0 -0.772497 3.407135 -2.318994 3 8 0 -1.133248 2.577868 -1.577701 4 29 0 2.521657 5.554704 -3.796675 5 6 0 4.427698 5.863040 -4.015902 6 8 0 5.567424 5.622738 -3.914705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943347 0.000000 3 O 3.049192 1.169333 0.000000 4 Cu 2.314119 4.200838 5.209965 0.000000 5 C 4.200542 5.996082 6.903717 1.943226 0.000000 6 O 5.209171 6.902882 7.722165 3.048813 1.169171 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.5331592 0.5868859 0.5533255 Leave Link 202 at Mon May 26 17:45:58 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.3703151186 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:45:58 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:45:59 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:45:59 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. Leave Link 401 at Mon May 26 17:46:00 2008, MaxMem= 1468006400 cpu: 0.3 (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. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924217357523 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924217357523 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 3.86D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.35D-05 MaxDP=1.06D-03 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: E= -618.924226504203 Delta-E= -0.000009146681 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924226504203 IErMin= 2 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.106D+01 Coeff: -0.587D-01 0.106D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.58D-04 DE=-9.15D-06 OVMax= 3.67D-04 Cycle 3 Pass 1 IDiag 1: E= -618.924225948446 Delta-E= 0.000000555758 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924226504203 IErMin= 2 ErrMin= 2.89D-05 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 9.27D-07 BMatP= 1.25D-07 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: -0.652D-01 0.825D+00 0.240D+00 Coeff-En: 0.000D+00 0.790D+00 0.210D+00 Coeff: -0.321D-01 0.807D+00 0.225D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.19D-04 DE= 5.56D-07 OVMax= 2.24D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924226706058 Delta-E= -0.000000757612 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924226706058 IErMin= 4 ErrMin= 8.44D-06 ErrMax= 8.44D-06 EMaxC= 1.00D-01 BMatC= 8.97D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.228D+00 0.952D-01 0.700D+00 Coeff: -0.225D-01 0.228D+00 0.952D-01 0.700D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=4.04D-05 DE=-7.58D-07 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: E= -618.924226713834 Delta-E= -0.000000007776 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924226713834 IErMin= 4 ErrMin= 8.44D-06 ErrMax= 9.48D-06 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 8.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-02 0.596D-01 0.403D-01 0.463D+00 0.444D+00 Coeff: -0.749D-02 0.596D-01 0.403D-01 0.463D+00 0.444D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=1.71D-05 DE=-7.78D-09 OVMax= 2.42D-05 Cycle 6 Pass 1 IDiag 1: E= -618.924226718913 Delta-E= -0.000000005079 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924226718913 IErMin= 6 ErrMin= 3.96D-06 ErrMax= 3.96D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 5.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02-0.106D-02 0.143D-01 0.216D+00 0.328D+00 0.445D+00 Coeff: -0.122D-02-0.106D-02 0.143D-01 0.216D+00 0.328D+00 0.445D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=8.22D-06 DE=-5.08D-09 OVMax= 1.66D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924226720074 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924226720074 IErMin= 7 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-03-0.115D-01-0.128D-03 0.275D-01 0.739D-01 0.156D+00 Coeff-Com: 0.754D+00 Coeff: 0.757D-03-0.115D-01-0.128D-03 0.275D-01 0.739D-01 0.156D+00 Coeff: 0.754D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.46D-06 DE=-1.16D-09 OVMax= 7.12D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924226720116 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924226720116 IErMin= 8 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03-0.715D-02-0.129D-02 0.334D-02 0.232D-01 0.676D-01 Coeff-Com: 0.475D+00 0.439D+00 Coeff: 0.538D-03-0.715D-02-0.129D-02 0.334D-02 0.232D-01 0.676D-01 Coeff: 0.475D+00 0.439D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=7.16D-07 DE=-4.29D-11 OVMax= 1.30D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924226720122 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924226720122 IErMin= 9 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.232D-02-0.153D-02-0.957D-02-0.121D-01-0.440D-02 Coeff-Com: 0.146D+00 0.427D+00 0.456D+00 Coeff: 0.231D-03-0.232D-02-0.153D-02-0.957D-02-0.121D-01-0.440D-02 Coeff: 0.146D+00 0.427D+00 0.456D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=3.50D-07 DE=-5.68D-12 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: E= -618.924226720128 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924226720128 IErMin=10 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 7.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-05 0.608D-04-0.259D-03-0.208D-02-0.375D-02-0.517D-02 Coeff-Com: -0.462D-02 0.655D-01 0.978D-01 0.853D+00 Coeff: 0.790D-05 0.608D-04-0.259D-03-0.208D-02-0.375D-02-0.517D-02 Coeff: -0.462D-02 0.655D-01 0.978D-01 0.853D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=8.59D-08 DE=-6.25D-12 OVMax= 2.87D-07 SCF Done: E(RB+HF-LYP) = -618.924226720 A.U. after 10 cycles Convg = 0.7298D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796017683138D+02 PE=-2.121705224779D+03 EE= 7.078089146265D+02 Leave Link 502 at Mon May 26 17:46:03 2008, MaxMem= 1468006400 cpu: 11.2 (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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:46:04 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:46:04 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 May 26 17:46:08 2008, MaxMem= 1468006400 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.62681708D-02 1.31653176D-01-1.05629166D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000106924 -0.000025477 -0.000158927 2 6 -0.000133081 -0.000185554 0.000310928 3 8 0.000119547 0.000216821 -0.000263358 4 29 -0.000131273 0.000025701 0.000153730 5 6 0.000066966 -0.000036373 -0.000023962 6 8 -0.000029083 0.000004882 -0.000018411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310928 RMS 0.000142582 Leave Link 716 at Mon May 26 17:46:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000355104 RMS 0.000111123 Search for a local minimum. Step number 16 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.46D+00 RLast= 8.61D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15288 R2 -0.00265 0.17340 R3 0.00100 0.04963 1.23302 R4 -0.00592 0.02016 -0.01434 0.08603 R5 0.00144 -0.00266 0.01228 0.00761 1.20056 A1 -0.00242 0.01890 0.02904 0.00684 0.00778 A2 0.00340 -0.00046 0.00341 0.00713 0.00399 A3 -0.00505 0.00554 0.00973 -0.00128 0.01316 A4 0.00407 -0.00376 0.00709 0.00597 0.02522 D1 -0.00024 0.00838 0.01102 -0.00157 0.00109 D2 0.00066 -0.01384 -0.01609 -0.00405 0.00252 D3 0.00001 0.00109 0.00455 -0.00196 0.00228 A1 A2 A3 A4 D1 A1 0.22078 A2 -0.01204 0.20483 A3 -0.07018 0.02327 0.06179 A4 -0.02560 -0.05474 -0.01268 0.07578 D1 -0.00935 -0.01898 -0.00092 0.00377 0.01133 D2 -0.00252 0.01463 -0.01389 -0.01395 0.01336 D3 0.00152 -0.00145 0.00298 -0.00823 0.00140 D2 D3 D2 0.05945 D3 -0.00180 0.01013 Eigenvalues --- 0.00330 0.00885 0.01773 0.05600 0.06672 Eigenvalues --- 0.08493 0.15290 0.17628 0.22778 0.25728 Eigenvalues --- 1.19743 1.24078 RFO step: Lambda=-3.41770686D-07. Quartic linear search produced a step of 0.76369. Iteration 1 RMS(Cart)= 0.00134176 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000503 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 3.67239 0.00001 0.00000 0.00010 0.00010 3.67249 R2 4.37305 -0.00011 0.00060 -0.00055 0.00006 4.37311 R3 2.20972 -0.00036 0.00004 -0.00021 -0.00017 2.20955 R4 3.67216 0.00004 0.00011 0.00038 0.00049 3.67266 R5 2.20941 -0.00003 -0.00005 0.00000 -0.00006 2.20936 A1 2.81377 -0.00006 0.00038 -0.00068 -0.00031 2.81347 A2 2.72364 -0.00002 -0.00052 -0.00047 -0.00099 2.72265 A3 2.81326 0.00000 0.00139 -0.00064 0.00074 2.81400 A4 2.72330 0.00002 0.00133 -0.00039 0.00094 2.72424 D1 0.02849 -0.00003 -0.00544 -0.00336 -0.00880 0.01969 D2 0.28743 0.00005 0.00222 0.00124 0.00346 0.29090 D3 0.00615 0.00000 0.00207 0.00032 0.00238 0.00853 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001699 0.001800 YES RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-2.688071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:46:08 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 0.517036 4.564897 -3.197710 2 6 0 -0.773396 3.408006 -2.318402 3 8 0 -1.132988 2.577584 -1.577981 4 29 0 2.521805 5.553820 -3.796223 5 6 0 4.427994 5.863015 -4.015273 6 8 0 5.567998 5.623566 -3.915532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943398 0.000000 3 O 3.048855 1.169243 0.000000 4 Cu 2.314149 4.200812 5.209232 0.000000 5 C 4.201084 5.996741 6.903548 1.943486 0.000000 6 O 5.210399 6.904549 7.723041 3.049325 1.169142 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.5421999 0.5867769 0.5532618 Leave Link 202 at Mon May 26 17:46:09 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. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.3600811148 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:46:09 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:46:10 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:46:10 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 May 26 17:46:10 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924223054396 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924223054396 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.64D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=6.93D-04 OVMax= 7.17D-04 Cycle 2 Pass 1 IDiag 1: E= -618.924227005533 Delta-E= -0.000003951137 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924227005533 IErMin= 2 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-01 0.107D+01 Coeff: -0.719D-01 0.107D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=9.83D-05 DE=-3.95D-06 OVMax= 2.51D-04 Cycle 3 Pass 1 IDiag 1: E= -618.924227007665 Delta-E= -0.000000002132 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -618.924227007665 IErMin= 2 ErrMin= 1.43D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 8.60D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-01 0.695D+00 0.363D+00 Coeff: -0.576D-01 0.695D+00 0.363D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=7.87D-05 DE=-2.13D-09 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924227082820 Delta-E= -0.000000075155 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924227082820 IErMin= 4 ErrMin= 9.76D-06 ErrMax= 9.76D-06 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.251D+00 0.262D+00 0.510D+00 Coeff: -0.233D-01 0.251D+00 0.262D+00 0.510D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.44D-05 DE=-7.52D-08 OVMax= 6.71D-05 Cycle 5 Pass 1 IDiag 1: E= -618.924227089967 Delta-E= -0.000000007147 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924227089967 IErMin= 5 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.520D-01 0.131D+00 0.379D+00 0.443D+00 Coeff: -0.556D-02 0.520D-01 0.131D+00 0.379D+00 0.443D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=1.30D-05 DE=-7.15D-09 OVMax= 2.17D-05 Cycle 6 Pass 1 IDiag 1: E= -618.924227092044 Delta-E= -0.000000002078 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924227092044 IErMin= 6 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03-0.633D-02 0.598D-01 0.214D+00 0.378D+00 0.355D+00 Coeff: -0.216D-03-0.633D-02 0.598D-01 0.214D+00 0.378D+00 0.355D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=8.20D-06 DE=-2.08D-09 OVMax= 1.42D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924227093129 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924227093129 IErMin= 7 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.123D-01 0.105D-01 0.513D-01 0.114D+00 0.126D+00 Coeff-Com: 0.709D+00 Coeff: 0.794D-03-0.123D-01 0.105D-01 0.513D-01 0.114D+00 0.126D+00 Coeff: 0.709D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.78D-06 DE=-1.08D-09 OVMax= 3.13D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924227093123 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -618.924227093129 IErMin= 7 ErrMin= 3.34D-07 ErrMax= 6.10D-07 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-03-0.103D-01-0.660D-02-0.990D-02 0.285D-02 0.198D-01 Coeff-Com: 0.662D+00 0.341D+00 Coeff: 0.834D-03-0.103D-01-0.660D-02-0.990D-02 0.285D-02 0.198D-01 Coeff: 0.662D+00 0.341D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=9.79D-07 DE= 5.46D-12 OVMax= 1.73D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924227093155 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 6.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924227093155 IErMin= 9 ErrMin= 6.09D-08 ErrMax= 6.09D-08 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.113D-02-0.265D-02-0.645D-02-0.114D-01-0.283D-02 Coeff-Com: 0.678D-01 0.103D+00 0.854D+00 Coeff: 0.111D-03-0.113D-02-0.265D-02-0.645D-02-0.114D-01-0.283D-02 Coeff: 0.678D-01 0.103D+00 0.854D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.49D-07 DE=-3.21D-11 OVMax= 7.12D-07 Cycle 10 Pass 1 IDiag 1: E= -618.924227093156 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924227093156 IErMin=10 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 4.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-05 0.972D-05-0.660D-03-0.203D-02-0.410D-02-0.232D-02 Coeff-Com: 0.622D-03 0.205D-01 0.329D+00 0.659D+00 Coeff: 0.796D-05 0.972D-05-0.660D-03-0.203D-02-0.410D-02-0.232D-02 Coeff: 0.622D-03 0.205D-01 0.329D+00 0.659D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=7.03D-08 DE=-6.82D-13 OVMax= 1.30D-07 SCF Done: E(RB+HF-LYP) = -618.924227093 A.U. after 10 cycles Convg = 0.4179D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796024446702D+02 PE=-2.121686125948D+03 EE= 7.077993730696D+02 Leave Link 502 at Mon May 26 17:46:13 2008, MaxMem= 1468006400 cpu: 11.2 (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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:46:14 2008, MaxMem= 1468006400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:46:15 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 May 26 17:46:17 2008, MaxMem= 1468006400 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.47007143D-02 1.32917447D-01-1.05237814D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000099676 0.000014761 -0.000136594 2 6 -0.000040327 -0.000085679 0.000150991 3 8 0.000037669 0.000090207 -0.000118893 4 29 -0.000086838 0.000016637 0.000149983 5 6 0.000003516 -0.000028799 -0.000038536 6 8 -0.000013696 -0.000007128 -0.000006951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150991 RMS 0.000080690 Leave Link 716 at Mon May 26 17:46:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148471 RMS 0.000060124 Search for a local minimum. Step number 17 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.39D+00 RLast= 9.89D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15279 R2 -0.00140 0.15890 R3 0.01335 -0.05430 1.08887 R4 -0.00793 0.03540 -0.02455 0.09378 R5 0.00238 -0.01029 0.00096 0.00711 1.19978 A1 -0.00193 0.01307 -0.01845 0.01416 0.00423 A2 0.00450 -0.00864 0.01438 0.00180 0.00478 A3 -0.00483 0.00317 0.00247 -0.00107 0.01295 A4 0.00300 0.00380 0.00183 0.00937 0.02535 D1 0.00066 0.00134 0.00624 -0.00310 0.00059 D2 0.00020 -0.00933 0.01470 -0.00881 0.00512 D3 -0.00012 0.00188 0.00084 -0.00097 0.00206 A1 A2 A3 A4 D1 A1 0.21833 A2 -0.01647 0.20884 A3 -0.07099 0.02289 0.06142 A4 -0.02149 -0.05782 -0.01318 0.07765 D1 -0.01314 -0.01728 -0.00127 0.00294 0.01148 D2 -0.00026 0.01740 -0.01372 -0.01710 0.01608 D3 0.00197 -0.00218 0.00294 -0.00769 0.00102 D2 D3 D2 0.05707 D3 -0.00207 0.01024 Eigenvalues --- 0.00259 0.00887 0.01707 0.05628 0.06426 Eigenvalues --- 0.08369 0.15285 0.17042 0.22717 0.26134 Eigenvalues --- 1.09391 1.20071 RFO step: Lambda=-1.60282544D-07. Quartic linear search produced a step of 0.63586. Iteration 1 RMS(Cart)= 0.00116774 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000245 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 3.67249 0.00001 0.00006 0.00009 0.00015 3.67264 R2 4.37311 -0.00012 0.00004 -0.00068 -0.00065 4.37246 R3 2.20955 -0.00015 -0.00011 -0.00006 -0.00017 2.20938 R4 3.67266 -0.00001 0.00031 -0.00006 0.00025 3.67291 R5 2.20936 -0.00001 -0.00004 0.00001 -0.00003 2.20933 A1 2.81347 -0.00006 -0.00019 -0.00051 -0.00071 2.81276 A2 2.72265 0.00002 -0.00063 -0.00001 -0.00064 2.72201 A3 2.81400 0.00000 0.00047 -0.00057 -0.00010 2.81390 A4 2.72424 0.00000 0.00060 -0.00038 0.00021 2.72445 D1 0.01969 -0.00001 -0.00559 -0.00047 -0.00606 0.01363 D2 0.29090 0.00005 0.00220 0.00057 0.00278 0.29367 D3 0.00853 0.00000 0.00151 -0.00047 0.00105 0.00958 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-1.482271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:46:18 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 0.516616 4.565139 -3.198662 2 6 0 -0.773397 3.408638 -2.318057 3 8 0 -1.131628 2.577358 -1.578082 4 29 0 2.521338 5.553900 -3.796280 5 6 0 4.427782 5.862799 -4.014721 6 8 0 5.567738 5.623054 -3.915319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943475 0.000000 3 O 3.048649 1.169152 0.000000 4 Cu 2.313807 4.200306 5.208105 0.000000 5 C 4.200843 5.996152 6.902055 1.943621 0.000000 6 O 5.210241 6.903976 7.721427 3.049509 1.169127 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.5257455 0.5869756 0.5533866 Leave Link 202 at Mon May 26 17:46:18 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.3797557977 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:46:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:46:19 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:46:19 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. Leave Link 401 at Mon May 26 17:46:20 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924225379812 DIIS: error= 7.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924225379812 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 7.39D-05 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 7.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=5.27D-04 OVMax= 4.48D-04 Cycle 2 Pass 1 IDiag 1: E= -618.924227243305 Delta-E= -0.000001863492 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924227243305 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 7.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.104D+01 Coeff: -0.389D-01 0.104D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=1.17D-04 DE=-1.86D-06 OVMax= 1.60D-04 Cycle 3 Pass 1 IDiag 1: E= -618.924227101474 Delta-E= 0.000000141830 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924227243305 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 5.40D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-01 0.807D+00 0.257D+00 Coeff: -0.640D-01 0.807D+00 0.257D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=7.38D-05 DE= 1.42D-07 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: E= -618.924227287519 Delta-E= -0.000000186045 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924227287519 IErMin= 4 ErrMin= 8.66D-06 ErrMax= 8.66D-06 EMaxC= 1.00D-01 BMatC= 5.82D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.316D+00 0.154D+00 0.558D+00 Coeff: -0.286D-01 0.316D+00 0.154D+00 0.558D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.56D-05 DE=-1.86D-07 OVMax= 5.41D-05 Cycle 5 Pass 1 IDiag 1: E= -618.924227291159 Delta-E= -0.000000003640 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924227291159 IErMin= 5 ErrMin= 5.36D-06 ErrMax= 5.36D-06 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 5.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-02 0.768D-01 0.669D-01 0.435D+00 0.430D+00 Coeff: -0.813D-02 0.768D-01 0.669D-01 0.435D+00 0.430D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=8.50D-06 DE=-3.64D-09 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: E= -618.924227293064 Delta-E= -0.000000001905 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924227293064 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03-0.305D-02 0.183D-01 0.202D+00 0.289D+00 0.495D+00 Coeff: -0.534D-03-0.305D-02 0.183D-01 0.202D+00 0.289D+00 0.495D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.78D-06 DE=-1.90D-09 OVMax= 1.19D-05 Cycle 7 Pass 1 IDiag 1: E= -618.924227293345 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924227293345 IErMin= 7 ErrMin= 4.79D-07 ErrMax= 4.79D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.108D-01 0.282D-02 0.740D-01 0.123D+00 0.277D+00 Coeff-Com: 0.533D+00 Coeff: 0.568D-03-0.108D-01 0.282D-02 0.740D-01 0.123D+00 0.277D+00 Coeff: 0.533D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=1.09D-06 DE=-2.81D-10 OVMax= 2.32D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924227293351 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924227293351 IErMin= 8 ErrMin= 4.71D-07 ErrMax= 4.71D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-03-0.997D-02-0.400D-02 0.185D-02 0.163D-01 0.863D-01 Coeff-Com: 0.504D+00 0.404D+00 Coeff: 0.774D-03-0.997D-02-0.400D-02 0.185D-02 0.163D-01 0.863D-01 Coeff: 0.504D+00 0.404D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=6.80D-07 DE=-5.46D-12 OVMax= 1.55D-06 Cycle 9 Pass 1 IDiag 1: E= -618.924227293366 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924227293366 IErMin= 9 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.238D-02-0.209D-02-0.100D-01-0.130D-01-0.488D-02 Coeff-Com: 0.115D+00 0.150D+00 0.767D+00 Coeff: 0.219D-03-0.238D-02-0.209D-02-0.100D-01-0.130D-01-0.488D-02 Coeff: 0.115D+00 0.150D+00 0.767D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.46D-07 DE=-1.57D-11 OVMax= 7.55D-07 Cycle 10 Pass 1 IDiag 1: E= -618.924227293367 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.93D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -618.924227293367 IErMin=10 ErrMin= 3.93D-09 ErrMax= 3.93D-09 EMaxC= 1.00D-01 BMatC= 4.40D-15 BMatP= 2.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-04 0.339D-03 0.944D-04-0.664D-03-0.122D-02-0.398D-02 Coeff-Com: -0.143D-01-0.907D-02 0.741D-01 0.955D+00 Coeff: -0.222D-04 0.339D-03 0.944D-04-0.664D-03-0.122D-02-0.398D-02 Coeff: -0.143D-01-0.907D-02 0.741D-01 0.955D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=2.42D-08 DE=-1.14D-12 OVMax= 1.37D-07 SCF Done: E(RB+HF-LYP) = -618.924227293 A.U. after 10 cycles Convg = 0.3193D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796030567618D+02 PE=-2.121726527718D+03 EE= 7.078194878652D+02 Leave Link 502 at Mon May 26 17:46:23 2008, MaxMem= 1468006400 cpu: 11.4 (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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:46:24 2008, MaxMem= 1468006400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:46:24 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 May 26 17:46:27 2008, MaxMem= 1468006400 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.41524162D-02 1.33512403D-01-1.04828057D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000052997 0.000016735 -0.000099975 2 6 0.000036620 0.000027584 -0.000000609 3 8 -0.000032816 -0.000036578 0.000016530 4 29 -0.000025451 0.000028096 0.000130568 5 6 -0.000035445 -0.000021692 -0.000044368 6 8 0.000004095 -0.000014144 -0.000002146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130568 RMS 0.000047303 Leave Link 716 at Mon May 26 17:46:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074444 RMS 0.000035997 Search for a local minimum. Step number 18 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.35D+00 RLast= 6.86D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15224 R2 0.00319 0.12250 R3 0.02212 -0.09773 1.32325 R4 -0.00802 0.03134 -0.07913 0.10185 R5 0.00299 -0.01328 0.01536 0.00348 1.20129 A1 0.00026 -0.00575 -0.05508 0.01465 0.00110 A2 0.00409 -0.00175 0.05858 -0.00409 0.00854 A3 -0.00453 0.00148 0.01367 -0.00374 0.01329 A4 0.00314 0.00044 -0.01761 0.01136 0.02388 D1 0.00092 0.00139 0.02487 -0.00649 0.00235 D2 -0.00129 0.00419 0.05197 -0.01128 0.00819 D3 0.00004 0.00017 -0.00545 -0.00046 0.00160 A1 A2 A3 A4 D1 A1 0.20923 A2 -0.01536 0.21298 A3 -0.07254 0.02477 0.06163 A4 -0.02149 -0.06007 -0.01442 0.07802 D1 -0.01484 -0.01413 -0.00049 0.00146 0.01328 D2 0.00592 0.01816 -0.01239 -0.01842 0.01835 D3 0.00139 -0.00253 0.00261 -0.00754 0.00065 D2 D3 D2 0.05290 D3 -0.00187 0.01024 Eigenvalues --- 0.00239 0.00871 0.01646 0.05325 0.05689 Eigenvalues --- 0.08821 0.13227 0.15307 0.22828 0.25163 Eigenvalues --- 1.20030 1.34794 RFO step: Lambda=-8.72468594D-08. Quartic linear search produced a step of 0.56366. Iteration 1 RMS(Cart)= 0.00090686 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67264 0.00001 0.00008 0.00006 0.00014 3.67278 R2 4.37246 -0.00007 -0.00036 -0.00037 -0.00073 4.37173 R3 2.20938 0.00005 -0.00010 0.00003 -0.00006 2.20932 R4 3.67291 -0.00003 0.00014 -0.00015 -0.00001 3.67290 R5 2.20933 0.00000 -0.00002 0.00001 -0.00001 2.20932 A1 2.81276 -0.00005 -0.00040 -0.00022 -0.00061 2.81215 A2 2.72201 0.00004 -0.00036 0.00012 -0.00024 2.72177 A3 2.81390 0.00000 -0.00006 -0.00005 -0.00011 2.81379 A4 2.72445 -0.00001 0.00012 -0.00009 0.00003 2.72449 D1 0.01363 0.00001 -0.00342 0.00037 -0.00305 0.01058 D2 0.29367 0.00005 0.00156 0.00063 0.00220 0.29587 D3 0.00958 -0.00001 0.00059 -0.00051 0.00008 0.00966 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-7.367645D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 17:46:28 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 0.516398 4.565422 -3.199419 2 6 0 -0.773164 3.408943 -2.317960 3 8 0 -1.130626 2.577310 -1.578063 4 29 0 2.520961 5.554080 -3.796241 5 6 0 4.427496 5.862618 -4.014349 6 8 0 5.567383 5.622516 -3.915088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943549 0.000000 3 O 3.048618 1.169120 0.000000 4 Cu 2.313421 4.199784 5.207261 0.000000 5 C 4.200418 5.995424 6.900830 1.943615 0.000000 6 O 5.209806 6.903134 7.719993 3.049507 1.169122 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.5122800 0.5871705 0.5535184 Leave Link 202 at Mon May 26 17:46:28 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 206 primitive gaussians, 84 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.4027923490 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon May 26 17:46:28 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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 382 NPtTot= 55744 NUsed= 58443 NTot= 58475 NSgBfM= 83 83 83 83. Leave Link 302 at Mon May 26 17:46:29 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 17:46:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon May 26 17:46:30 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 58442 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 8200807. IEnd= 101140 IEndB= 101140 NGot=1468006400 MDV=1461554792 LenX=1461554792 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= -618.924226816990 DIIS: error= 5.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -618.924226816990 IErMin= 1 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.16D-04 OVMax= 2.69D-04 Cycle 2 Pass 1 IDiag 1: E= -618.924227383140 Delta-E= -0.000000566150 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -618.924227383140 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02 0.101D+01 Coeff: -0.763D-02 0.101D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=7.06D-05 DE=-5.66D-07 OVMax= 9.81D-05 Cycle 3 Pass 1 IDiag 1: E= -618.924227295830 Delta-E= 0.000000087311 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -618.924227383140 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.814D+00 0.247D+00 Coeff: -0.620D-01 0.814D+00 0.247D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=4.50D-05 DE= 8.73D-08 OVMax= 7.84D-05 Cycle 4 Pass 1 IDiag 1: E= -618.924227400393 Delta-E= -0.000000104563 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -618.924227400393 IErMin= 4 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.251D+00 0.111D+00 0.660D+00 Coeff: -0.227D-01 0.251D+00 0.111D+00 0.660D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=7.28D-06 DE=-1.05D-07 OVMax= 2.86D-05 Cycle 5 Pass 1 IDiag 1: E= -618.924227400998 Delta-E= -0.000000000606 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -618.924227400998 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 6.84D-10 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02 0.657D-01 0.444D-01 0.499D+00 0.398D+00 Coeff: -0.719D-02 0.657D-01 0.444D-01 0.499D+00 0.398D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=6.34D-06 DE=-6.06D-10 OVMax= 8.05D-06 Cycle 6 Pass 1 IDiag 1: E= -618.924227401513 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -618.924227401513 IErMin= 6 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 6.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03-0.151D-02 0.703D-02 0.202D+00 0.243D+00 0.549D+00 Coeff: -0.684D-03-0.151D-02 0.703D-02 0.202D+00 0.243D+00 0.549D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.74D-06 DE=-5.14D-10 OVMax= 5.99D-06 Cycle 7 Pass 1 IDiag 1: E= -618.924227401568 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -618.924227401568 IErMin= 7 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 4.95D-12 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.995D-02-0.169D-02 0.585D-01 0.933D-01 0.317D+00 Coeff-Com: 0.542D+00 Coeff: 0.544D-03-0.995D-02-0.169D-02 0.585D-01 0.933D-01 0.317D+00 Coeff: 0.542D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=5.01D-07 DE=-5.49D-11 OVMax= 1.33D-06 Cycle 8 Pass 1 IDiag 1: E= -618.924227401570 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -618.924227401570 IErMin= 8 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 4.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03-0.862D-02-0.321D-02 0.458D-02 0.231D-01 0.144D+00 Coeff-Com: 0.471D+00 0.368D+00 Coeff: 0.637D-03-0.862D-02-0.321D-02 0.458D-02 0.231D-01 0.144D+00 Coeff: 0.471D+00 0.368D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=2.62D-07 DE=-2.05D-12 OVMax= 6.20D-07 Cycle 9 Pass 1 IDiag 1: E= -618.924227401571 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -618.924227401571 IErMin= 9 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 3.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.229D-02-0.156D-02-0.122D-01-0.112D-01 0.471D-02 Coeff-Com: 0.118D+00 0.193D+00 0.711D+00 Coeff: 0.214D-03-0.229D-02-0.156D-02-0.122D-01-0.112D-01 0.471D-02 Coeff: 0.118D+00 0.193D+00 0.711D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=9.89D-08 DE=-1.48D-12 OVMax= 4.21D-07 SCF Done: E(RB+HF-LYP) = -618.924227402 A.U. after 9 cycles Convg = 0.9952D-08 -V/T = 2.2905 S**2 = 0.0000 KE= 4.796032105670D+02 PE=-2.121772855029D+03 EE= 7.078426247109D+02 Leave Link 502 at Mon May 26 17:46:34 2008, MaxMem= 1468006400 cpu: 10.8 (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= 666 NPrTT= 4804 LenC2= 637 LenP2D= 3227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon May 26 17:46:35 2008, MaxMem= 1468006400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 17:46:35 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 May 26 17:46:38 2008, MaxMem= 1468006400 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.39171659D-02 1.33767574D-01-1.04624252D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000005022 -0.000000262 -0.000066802 2 6 0.000063293 0.000070845 -0.000066157 3 8 -0.000056485 -0.000082028 0.000069212 4 29 0.000017133 0.000045268 0.000110050 5 6 -0.000041251 -0.000017180 -0.000044334 6 8 0.000012288 -0.000016643 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110050 RMS 0.000053462 Leave Link 716 at Mon May 26 17:46:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121880 RMS 0.000042683 Search for a local minimum. Step number 19 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.47D+00 RLast= 3.89D-03 DXMaxT set to 5.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15184 R2 0.00520 0.11731 R3 0.01337 -0.00935 1.54029 R4 -0.00565 0.01302 -0.08012 0.09429 R5 0.00191 -0.00373 0.02945 0.00388 1.20349 A1 0.00314 -0.02419 -0.03519 0.00449 0.00330 A2 0.00135 0.01911 0.07222 0.00125 0.00895 A3 -0.00499 0.00657 0.02729 -0.00442 0.01454 A4 0.00450 -0.00915 -0.00637 0.00621 0.02363 D1 -0.00053 0.01338 0.04109 -0.00535 0.00401 D2 -0.00463 0.02903 0.06262 -0.00454 0.00889 D3 0.00045 -0.00270 -0.00417 -0.00172 0.00170 A1 A2 A3 A4 D1 A1 0.19468 A2 -0.00485 0.20849 A3 -0.07170 0.02580 0.06247 A4 -0.02621 -0.05670 -0.01416 0.07630 D1 -0.01117 -0.01422 0.00048 0.00192 0.01487 D2 0.01958 0.01173 -0.01163 -0.01527 0.01790 D3 -0.00034 -0.00144 0.00265 -0.00817 0.00091 D2 D3 D2 0.04304 D3 -0.00052 0.01003 Eigenvalues --- 0.00227 0.00834 0.01726 0.03172 0.05690 Eigenvalues --- 0.09083 0.12745 0.15299 0.22903 0.24189 Eigenvalues --- 1.20172 1.55667 RFO step: Lambda=-7.79253163D-08. Quartic linear search produced a step of 0.88791. Iteration 1 RMS(Cart)= 0.00089207 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67278 0.00000 0.00012 0.00002 0.00015 3.67292 R2 4.37173 -0.00002 -0.00065 -0.00012 -0.00077 4.37096 R3 2.20932 0.00012 -0.00006 0.00005 -0.00001 2.20931 R4 3.67290 -0.00003 -0.00001 -0.00015 -0.00016 3.67274 R5 2.20932 0.00001 -0.00001 0.00001 0.00000 2.20932 A1 2.81215 -0.00004 -0.00055 -0.00015 -0.00070 2.81145 A2 2.72177 0.00004 -0.00021 0.00015 -0.00006 2.72171 A3 2.81379 0.00001 -0.00010 0.00006 -0.00004 2.81375 A4 2.72449 -0.00001 0.00003 -0.00005 -0.00002 2.72447 D1 0.01058 0.00002 -0.00271 0.00074 -0.00197 0.00861 D2 0.29587 0.00005 0.00195 0.00079 0.00274 0.29861 D3 0.00966 -0.00001 0.00007 -0.00053 -0.00046 0.00920 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-6.975590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9435 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3134 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1691 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.9436 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1691 -DE/DX = 0.0 ! ! A1 A(2,1,4) 161.1241 -DE/DX = 0.0 ! ! A2 A(1,2,3) 155.9461 -DE/DX = 0.0 ! ! A3 A(1,4,5) 161.2184 -DE/DX = 0.0 ! ! A4 A(4,5,6) 156.1016 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.6064 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 16.952 -DE/DX = 0.0 ! ! D3 D(1,4,5,6) 0.5535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 6 0.875 Angstoms. Leave Link 103 at Mon May 26 17:46:39 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 0.516398 4.565422 -3.199419 2 6 0 -0.773164 3.408943 -2.317960 3 8 0 -1.130626 2.577310 -1.578063 4 29 0 2.520961 5.554080 -3.796241 5 6 0 4.427496 5.862618 -4.014349 6 8 0 5.567383 5.622516 -3.915088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.943549 0.000000 3 O 3.048618 1.169120 0.000000 4 Cu 2.313421 4.199784 5.207261 0.000000 5 C 4.200418 5.995424 6.900830 1.943615 0.000000 6 O 5.209806 6.903134 7.719993 3.049507 1.169122 6 6 O 0.000000 Symmetry turned off by external request. Stoichiometry C2Cu2O2 Framework group C1[X(C2Cu2O2)] Deg. of freedom 12 Full point group C1 Rotational constants (GHZ): 9.5122800 0.5871705 0.5535184 Leave Link 202 at Mon May 26 17:46:39 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 -- -19.27900 -19.27881 -10.35771 -10.35752 -4.31719 Alpha occ. eigenvalues -- -4.31678 -2.83185 -2.82919 -2.81979 -2.81978 Alpha occ. eigenvalues -- -2.81954 -2.81918 -1.19575 -1.19529 -0.59237 Alpha occ. eigenvalues -- -0.59219 -0.49466 -0.49377 -0.48994 -0.48978 Alpha occ. eigenvalues -- -0.46728 -0.46283 -0.30970 -0.30746 -0.29639 Alpha occ. eigenvalues -- -0.29189 -0.29186 -0.28814 -0.28792 -0.28111 Alpha occ. eigenvalues -- -0.28041 -0.26925 -0.19316 Alpha virt. eigenvalues -- -0.09300 -0.08870 -0.08532 -0.08075 -0.00294 Alpha virt. eigenvalues -- -0.00090 0.00969 0.02202 0.03963 0.04298 Alpha virt. eigenvalues -- 0.06411 0.08213 0.08379 0.08589 0.14958 Alpha virt. eigenvalues -- 0.15788 0.19483 0.23493 0.28415 0.31134 Alpha virt. eigenvalues -- 0.34000 0.36086 0.39725 0.49839 0.53522 Alpha virt. eigenvalues -- 0.61383 0.64986 0.65663 0.67561 0.67684 Alpha virt. eigenvalues -- 0.70937 0.71521 0.75801 0.75927 0.83128 Alpha virt. eigenvalues -- 0.83377 0.86239 0.86302 0.94925 0.97789 Alpha virt. eigenvalues -- 1.09238 1.13263 1.20296 1.63610 1.70266 Alpha virt. eigenvalues -- 3.51344 5.25227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.545768 0.169242 -0.003556 0.308457 -0.006782 -0.001488 2 C 0.169242 5.183108 0.571980 -0.006792 -0.000134 0.000000 3 O -0.003556 0.571980 7.504126 -0.001511 0.000000 0.000000 4 Cu 0.308457 -0.006792 -0.001511 18.546143 0.169081 -0.003484 5 C -0.006782 -0.000134 0.000000 0.169081 5.182879 0.571994 6 O -0.001488 0.000000 0.000000 -0.003484 0.571994 7.503962 Mulliken atomic charges: 1 1 Cu -0.011642 2 C 0.082596 3 O -0.071039 4 Cu -0.011894 5 C 0.082962 6 O -0.070983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.011642 2 C 0.082596 3 O -0.071039 4 Cu -0.011894 5 C 0.082962 6 O -0.070983 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 10136.1752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2387 Y= 0.3400 Z= -0.2659 Tot= 0.4933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4984 YY= -45.2566 ZZ= -47.0303 XY= 0.9035 XZ= -0.1164 YZ= -1.6080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5700 YY= 1.6718 ZZ= -0.1019 XY= 0.9035 XZ= -0.1164 YZ= -1.6080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.6046 YYY= -663.4754 ZZZ= 466.1087 XYY= -62.1222 XXY= -220.7035 XXZ= 153.1843 XZZ= -75.9721 YZZ= -220.7460 YYZ= 143.1930 XYZ= -12.0921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2508.9201 YYYY= -6720.5987 ZZZZ= -3273.3877 XXXY= -1574.5755 XXXZ= 1100.0031 YYYX= -1255.3728 YYYZ= 2235.5750 ZZZX= 955.9209 ZZZY= 2310.3325 XXYY= -1420.4121 XXZZ= -881.4432 YYZZ= -1626.6365 XXYZ= 732.5939 YYXZ= 208.6679 ZZXY= -404.7627 N-N= 3.154027923490D+02 E-N=-2.121772853397D+03 KE= 4.796032105670D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon May 26 17:46:40 2008, MaxMem= 1468006400 cpu: 1.1 (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: CuCO2 Storage needed: 19574 in NPA, 25898 in NBO (1468006184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99729 -4.26988 2 Cu 1 S Val( 4S) 0.98008 0.00442 3 Cu 1 S Ryd( 5S) 0.00157 1.17747 4 Cu 1 px Cor( 3p) 1.99912 -2.81966 5 Cu 1 px Val( 4p) 0.13900 0.40551 6 Cu 1 px Ryd( 5p) 0.00049 0.57886 7 Cu 1 py Cor( 3p) 1.99931 -2.82120 8 Cu 1 py Val( 4p) 0.05709 0.16144 9 Cu 1 py Ryd( 5p) 0.00036 0.37063 10 Cu 1 pz Cor( 3p) 1.99947 -2.82047 11 Cu 1 pz Val( 4p) 0.02982 0.09776 12 Cu 1 pz Ryd( 5p) 0.00030 0.26207 13 Cu 1 dxy Val( 3d) 1.96144 -0.29257 14 Cu 1 dxy Ryd( 4d) 0.00049 1.20461 15 Cu 1 dxz Val( 3d) 1.95875 -0.29005 16 Cu 1 dxz Ryd( 4d) 0.00029 1.04344 17 Cu 1 dyz Val( 3d) 1.96035 -0.28984 18 Cu 1 dyz Ryd( 4d) 0.00023 0.96129 19 Cu 1 dx2y2 Val( 3d) 1.94255 -0.28908 20 Cu 1 dx2y2 Ryd( 4d) 0.00013 1.06376 21 Cu 1 dz2 Val( 3d) 1.96630 -0.28997 22 Cu 1 dz2 Ryd( 4d) 0.00015 0.94711 23 C 2 S Cor( 1S) 1.99962 -10.24335 24 C 2 S Val( 2S) 1.49499 -0.46646 25 C 2 S Ryd( 3S) 0.02845 1.01394 26 C 2 px Val( 2p) 0.63029 -0.16132 27 C 2 px Ryd( 3p) 0.00567 0.63747 28 C 2 py Val( 2p) 0.71786 -0.09816 29 C 2 py Ryd( 3p) 0.00782 0.52960 30 C 2 pz Val( 2p) 0.68923 -0.11170 31 C 2 pz Ryd( 3p) 0.00633 0.44686 32 O 3 S Cor( 1S) 1.99987 -19.03455 33 O 3 S Val( 2S) 1.74516 -1.03787 34 O 3 S Ryd( 3S) 0.00317 1.68740 35 O 3 px Val( 2p) 1.53909 -0.38154 36 O 3 px Ryd( 3p) 0.00092 0.72650 37 O 3 py Val( 2p) 1.57377 -0.41039 38 O 3 py Ryd( 3p) 0.00084 0.65002 39 O 3 pz Val( 2p) 1.56182 -0.40306 40 O 3 pz Ryd( 3p) 0.00085 0.65538 41 Cu 4 S Cor( 3S) 1.99728 -4.26999 42 Cu 4 S Val( 4S) 0.97992 0.00433 43 Cu 4 S Ryd( 5S) 0.00157 1.18083 44 Cu 4 px Cor( 3p) 1.99860 -2.82392 45 Cu 4 px Val( 4p) 0.17796 0.45630 46 Cu 4 px Ryd( 5p) 0.00066 0.89384 47 Cu 4 py Cor( 3p) 1.99963 -2.81865 48 Cu 4 py Val( 4p) 0.03191 0.12922 49 Cu 4 py Ryd( 5p) 0.00027 0.18602 50 Cu 4 pz Cor( 3p) 1.99968 -2.81900 51 Cu 4 pz Val( 4p) 0.01611 0.07938 52 Cu 4 pz Ryd( 5p) 0.00021 0.13132 53 Cu 4 dxy Val( 3d) 1.94123 -0.29139 54 Cu 4 dxy Ryd( 4d) 0.00023 1.13248 55 Cu 4 dxz Val( 3d) 1.93304 -0.28986 56 Cu 4 dxz Ryd( 4d) 0.00011 1.00068 57 Cu 4 dyz Val( 3d) 1.99521 -0.28833 58 Cu 4 dyz Ryd( 4d) 0.00012 0.85241 59 Cu 4 dx2y2 Val( 3d) 1.93938 -0.29210 60 Cu 4 dx2y2 Ryd( 4d) 0.00054 1.24976 61 Cu 4 dz2 Val( 3d) 1.98044 -0.29016 62 Cu 4 dz2 Ryd( 4d) 0.00029 0.98450 63 C 5 S Cor( 1S) 1.99962 -10.24356 64 C 5 S Val( 2S) 1.49492 -0.46660 65 C 5 S Ryd( 3S) 0.02848 1.01503 66 C 5 px Val( 2p) 0.85598 -0.04139 67 C 5 px Ryd( 3p) 0.01462 0.85628 68 C 5 py Val( 2p) 0.60882 -0.16301 69 C 5 py Ryd( 3p) 0.00319 0.40765 70 C 5 pz Val( 2p) 0.57226 -0.16721 71 C 5 pz Ryd( 3p) 0.00199 0.34989 72 O 6 S Cor( 1S) 1.99987 -19.03475 73 O 6 S Val( 2S) 1.74519 -1.03804 74 O 6 S Ryd( 3S) 0.00317 1.68796 75 O 6 px Val( 2p) 1.63135 -0.44161 76 O 6 px Ryd( 3p) 0.00106 0.63722 77 O 6 py Val( 2p) 1.52916 -0.37822 78 O 6 py Ryd( 3p) 0.00097 0.70659 79 O 6 pz Val( 2p) 1.51406 -0.37562 80 O 6 pz Ryd( 3p) 0.00057 0.68752 [ 20 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 2 low occupancy (<1.9990e) core orbitals found on Cu 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.00542 17.99519 10.99537 0.00401 28.99458 C 2 0.41974 1.99962 3.53238 0.04826 5.58026 O 3 -0.42548 1.99987 6.41984 0.00577 8.42548 Cu 4 0.00561 17.99519 10.99519 0.00401 28.99439 C 5 0.42012 1.99962 3.53198 0.04828 5.57988 O 6 -0.42540 1.99987 6.41976 0.00577 8.42540 ======================================================================= * Total * 0.00000 43.98937 41.89452 0.11611 86.00000 Natural Population -------------------------------------------------------- Effective Core 20.00000 Core 23.98937 ( 99.9557% of 24) Valence 41.89452 ( 99.7488% of 42) Natural Minimal Basis 85.88389 ( 99.8650% of 86) Natural Rydberg Basis 0.11611 ( 0.1350% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.98)3d( 9.79)4p( 0.23) C 2 [core]2S( 1.49)2p( 2.04)3S( 0.03)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.67) Cu 4 [core]4S( 0.98)3d( 9.79)4p( 0.23) C 5 [core]2S( 1.49)2p( 2.04)3S( 0.03)3p( 0.02) O 6 [core]2S( 1.75)2p( 4.67) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cu 0.0000 0.5752 0.0974 0.8105 0.0979 0.0215 2. C 0.5752 0.0000 2.2131 0.0982 0.0119 0.0026 3. O 0.0974 2.2131 0.0000 0.0216 0.0027 0.0005 4. Cu 0.8105 0.0982 0.0216 0.0000 0.5751 0.0974 5. C 0.0979 0.0119 0.0027 0.5751 0.0000 2.2134 6. O 0.0215 0.0026 0.0005 0.0974 2.2134 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.6026 2. C 2.9012 3. O 2.3353 4. Cu 1.6028 5. C 2.9010 6. O 2.3354 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cu 0.0000 0.5496 -0.0077 0.7910 0.0014 -0.0004 2. C 0.5496 0.0000 1.3212 0.0015 0.0000 0.0000 3. O -0.0077 1.3212 0.0000 -0.0004 0.0000 0.0000 4. Cu 0.7910 0.0015 -0.0004 0.0000 0.5495 -0.0077 5. C 0.0014 0.0000 0.0000 0.5495 0.0000 1.3212 6. O -0.0004 0.0000 0.0000 -0.0077 1.3212 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 1.3339 2. C 1.8723 3. O 1.3131 4. Cu 1.3339 5. C 1.8721 6. O 1.3131 MO bond order: Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cu 0.0000 0.0242 0.1815 0.6082 -0.3494 0.1128 2. C 0.0242 0.0000 2.4817 -0.1023 -0.0219 -0.0072 3. O 0.1815 2.4817 0.0000 0.0359 0.0549 -0.0197 4. Cu 0.6082 -0.1023 0.0359 0.0000 0.6214 -0.0555 5. C -0.3494 -0.0219 0.0549 0.6214 0.0000 1.9136 6. O 0.1128 -0.0072 -0.0197 -0.0555 1.9136 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5773 2. C 2.3744 3. O 2.7342 4. Cu 1.1077 5. C 2.2184 6. O 1.9440 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 84.11459 1.88541 12 8 0 13 1 5 0.81 2(2) 1.90 84.11459 1.88541 12 8 0 13 1 5 0.81 3(1) 1.80 85.16516 0.83484 12 9 0 12 1 4 0.10 4(2) 1.80 85.16516 0.83484 12 9 0 12 1 4 0.10 5(1) 1.70 85.07047 0.92953 12 7 0 14 0 3 0.58 6(2) 1.70 85.07047 0.92953 12 7 0 14 0 3 0.58 7(1) 1.60 85.07047 0.92953 12 7 0 14 0 3 0.58 8(2) 1.60 85.07047 0.92953 12 7 0 14 0 3 0.58 9(1) 1.50 83.15517 2.84483 12 3 0 18 0 7 1.21 10(2) 1.50 83.15517 2.84483 12 3 0 18 0 7 1.21 11(1) 1.80 85.16516 0.83484 12 9 0 12 1 4 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 2 low occupancy (<1.9990e) core orbitals found on Cu 4 -------------------------------------------------------- Effective Core 20.00000 Core 23.98959 ( 99.957% of 24) Valence Lewis 41.17557 ( 98.037% of 42) ================== ============================ Total Lewis 85.16516 ( 99.029% of 86) ----------------------------------------------------- Valence non-Lewis 0.78747 ( 0.916% of 86) Rydberg non-Lewis 0.04737 ( 0.055% of 86) ================== ============================ Total non-Lewis 0.83484 ( 0.971% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96185) BD ( 1)Cu 1 - C 2 ( 10.49%) 0.3239*Cu 1 s( 43.27%)p 1.25( 53.92%)d 0.07( 2.81%) -0.0003 0.6578 0.0009 -0.0004 -0.5388 -0.0171 -0.0005 -0.4041 -0.0060 0.0004 0.2919 0.0030 0.1148 0.0136 -0.0853 -0.0099 -0.0728 -0.0069 0.0243 0.0038 -0.0380 -0.0050 ( 89.51%) 0.9461* C 2 s( 66.23%)p 0.51( 33.77%) 0.0000 0.8121 -0.0531 0.2567 0.0130 0.3966 0.0243 -0.3366 -0.0212 2. (1.60882) BD ( 1)Cu 1 -Cu 4 ( 50.00%) 0.7071*Cu 1 s( 52.63%)p 0.88( 46.18%)d 0.02( 1.19%) 0.0010 0.7254 -0.0138 0.0020 0.5499 0.0016 0.0025 0.3325 0.0059 -0.0020 -0.2206 -0.0056 0.0755 0.0020 -0.0523 -0.0018 -0.0411 -0.0038 0.0277 -0.0016 -0.0314 0.0004 ( 50.00%) 0.7071*Cu 4 s( 52.63%)p 0.88( 46.17%)d 0.02( 1.19%) 0.0010 0.7254 -0.0138 -0.0038 -0.6215 -0.0078 0.0000 -0.2340 0.0025 0.0001 0.1435 -0.0010 0.0473 -0.0016 -0.0303 0.0006 -0.0115 -0.0002 0.0772 0.0040 -0.0514 -0.0025 3. (1.99947) BD ( 1) C 2 - O 3 ( 25.42%) 0.5042* C 2 s( 0.02%)p99.99( 99.98%) 0.0000 0.0120 0.0045 -0.0682 0.0026 0.6569 -0.0134 0.7504 -0.0189 ( 74.58%) 0.8636* O 3 s( 0.04%)p99.99( 99.96%) 0.0000 0.0196 0.0012 -0.0520 -0.0002 0.6940 -0.0004 0.7178 0.0007 4. (1.99927) BD ( 2) C 2 - O 3 ( 25.51%) 0.5051* C 2 s( 0.31%)p99.99( 99.69%) 0.0000 0.0512 0.0224 0.8592 -0.0105 -0.3412 0.0222 0.3757 -0.0209 ( 74.49%) 0.8631* O 3 s( 1.81%)p54.29( 98.19%) 0.0000 0.1342 0.0087 0.9787 -0.0016 -0.0724 -0.0048 0.1373 0.0043 5. (1.99772) BD ( 3) C 2 - O 3 ( 30.03%) 0.5480* C 2 s( 36.21%)p 1.76( 63.79%) 0.0002 0.5723 0.1858 -0.4302 0.0290 -0.5266 0.0562 0.4113 -0.0488 ( 69.97%) 0.8365* O 3 s( 39.14%)p 1.55( 60.86%) 0.0000 0.6246 0.0352 0.0318 -0.0054 0.5527 -0.0147 -0.5492 0.0133 6. (1.96193) BD ( 1)Cu 4 - C 5 ( 10.49%) 0.3239*Cu 4 s( 43.27%)p 1.25( 53.92%)d 0.07( 2.81%) -0.0003 0.6578 0.0009 0.0007 0.7023 0.0143 0.0000 0.1792 0.0098 0.0000 -0.1160 -0.0060 0.0552 0.0080 -0.0381 -0.0051 -0.0101 -0.0009 0.1296 0.0143 -0.0798 -0.0087 ( 89.51%) 0.9461* C 5 s( 66.23%)p 0.51( 33.77%) 0.0000 0.8121 -0.0531 -0.5783 -0.0344 0.0445 0.0050 -0.0086 -0.0018 7. (1.99947) BD ( 1) C 5 - O 6 ( 25.42%) 0.5042* C 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0121 -0.0046 0.0128 0.0023 0.5474 -0.0130 0.8363 -0.0193 ( 74.58%) 0.8636* O 6 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0199 -0.0012 0.0644 -0.0008 0.5370 0.0003 0.8409 0.0001 8. (1.99927) BD ( 2) C 5 - O 6 ( 25.50%) 0.5050* C 5 s( 0.30%)p99.99( 99.70%) 0.0000 -0.0499 -0.0220 0.0029 0.0206 0.8346 -0.0209 -0.5473 0.0129 ( 74.50%) 0.8631* O 6 s( 1.76%)p55.93( 98.24%) 0.0000 -0.1323 -0.0086 0.3680 -0.0063 0.7611 0.0016 -0.5174 -0.0007 9. (1.99772) BD ( 3) C 5 - O 6 ( 30.03%) 0.5480* C 5 s( 36.23%)p 1.76( 63.77%) 0.0002 0.5724 0.1860 0.7939 -0.0788 0.0259 0.0121 -0.0195 -0.0047 ( 69.97%) 0.8365* O 6 s( 39.19%)p 1.55( 60.81%) 0.0000 0.6250 0.0352 -0.6858 0.0198 0.3393 -0.0050 -0.1493 0.0022 10. (1.99733) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0005 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 11. (1.99918) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0011 0.0000 -1.0000 0.0013 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0005 0.0000 0.0003 0.0000 -0.0004 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0002 0.0000 12. (1.99932) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0015 0.0000 0.0000 0.0017 0.0000 -1.0000 0.0010 0.0000 0.0000 -0.0007 0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0007 0.0000 -0.0009 0.0000 0.0000 0.0000 13. (1.99947) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0012 0.0000 0.0000 0.0014 0.0000 0.0000 0.0008 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0007 0.0000 -0.0003 0.0000 0.0005 0.0000 14. (1.99962) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 15. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 16. (1.99733) CR ( 1)Cu 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 0.0000 0.0000 0.0009 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99867) CR ( 2)Cu 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0022 -0.0001 1.0000 -0.0029 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0006 0.0000 -0.0008 0.0000 0.0004 0.0000 0.0002 0.0000 0.0012 0.0000 -0.0006 0.0000 18. (1.99963) CR ( 3)Cu 4 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 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99968) CR ( 4)Cu 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0002 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 20. (1.99962) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99987) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99957) LP ( 1)Cu 1 s( 0.19%)p 0.05( 0.01%)d99.99( 99.80%) 0.0000 0.0437 0.0053 0.0000 -0.0054 0.0038 -0.0001 -0.0056 -0.0006 0.0001 0.0044 0.0011 0.1020 -0.0027 -0.3569 0.0039 0.7823 -0.0048 -0.4226 0.0020 0.2638 -0.0009 23. (1.99936) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0008 0.0000 0.0000 -0.0002 0.0003 -0.0001 -0.0007 -0.0018 -0.0001 -0.0004 -0.0020 0.5287 -0.0038 0.4555 -0.0031 0.0334 -0.0002 0.2280 -0.0017 0.6781 -0.0049 24. (1.99716) LP ( 3)Cu 1 s( 3.40%)p 0.06( 0.20%)d28.33( 96.40%) 0.0000 0.1830 0.0228 -0.0002 -0.0308 0.0047 0.0000 -0.0259 0.0015 0.0000 0.0194 -0.0006 -0.7187 -0.0040 0.5451 0.0024 0.1016 0.0037 -0.2543 -0.0019 0.2744 0.0021 25. (1.92549) LP ( 4)Cu 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0006 -0.0003 -0.0001 0.0026 -0.0005 0.0004 -0.0173 0.0033 0.0005 -0.0174 0.0033 0.4047 0.0014 0.5538 0.0018 0.1184 0.0004 -0.4824 -0.0015 -0.5312 -0.0015 26. (1.91923) LP ( 5)Cu 1 s( 0.19%)p 0.55( 0.10%)d99.99( 99.71%) 0.0001 0.0435 0.0030 -0.0007 -0.0313 -0.0016 -0.0011 -0.0016 -0.0049 0.0009 -0.0039 0.0045 -0.1017 0.0005 0.2256 0.0004 0.5959 0.0018 0.6858 0.0034 -0.3322 -0.0019 27. (0.00627) LP*( 6)Cu 1 s( 0.34%)p99.99( 99.00%)d 1.95( 0.66%) 0.0000 0.0582 -0.0020 0.0000 -0.6308 0.0256 0.0000 0.5735 -0.0139 0.0000 -0.5119 0.0151 0.0073 0.0573 -0.0065 -0.0439 -0.0147 -0.0261 -0.0158 -0.0015 0.0049 -0.0113 28. (0.00562) LP*( 7)Cu 1 s( 0.04%)p99.99( 99.79%)d 3.86( 0.16%) 0.0000 -0.0065 0.0195 0.0000 -0.0598 0.0015 0.0000 0.6272 -0.0315 0.0000 0.7736 -0.0395 0.0100 0.0112 0.0146 0.0280 0.0043 0.0086 -0.0102 -0.0055 -0.0134 0.0006 29. (1.98424) LP ( 1) O 3 s( 59.13%)p 0.69( 40.87%) -0.0003 0.7687 -0.0217 -0.1957 -0.0038 -0.4546 -0.0084 0.4044 0.0074 30. (1.99958) LP ( 1)Cu 4 s( 0.19%)p 0.05( 0.01%)d99.99( 99.80%) 0.0000 0.0434 0.0052 0.0001 0.0088 -0.0009 0.0000 0.0008 -0.0033 0.0000 -0.0007 0.0020 0.1057 -0.0023 -0.0343 0.0012 0.8369 -0.0056 0.0675 -0.0023 0.5297 -0.0025 31. (1.99937) LP ( 2)Cu 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0007 0.0000 0.0000 0.0004 0.0000 0.0000 0.0004 0.0014 0.0001 0.0006 0.0023 -0.1066 0.0008 -0.2134 0.0017 0.4940 -0.0035 -0.4271 0.0030 -0.7187 0.0052 32. (1.99717) LP ( 3)Cu 4 s( 3.41%)p 0.06( 0.20%)d28.29( 96.39%) 0.0000 0.1832 0.0228 0.0001 0.0435 -0.0038 0.0001 0.0085 -0.0028 -0.0001 -0.0057 0.0016 -0.5633 -0.0022 0.3417 0.0015 -0.0738 0.0019 -0.6505 -0.0044 0.3181 0.0037 33. (1.92541) LP ( 4)Cu 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0006 -0.0003 0.0000 0.0012 -0.0002 -0.0003 0.0121 -0.0023 -0.0006 0.0216 -0.0041 0.4725 0.0015 0.8472 0.0027 0.1089 0.0004 -0.0751 -0.0003 -0.2021 -0.0008 34. (1.91921) LP ( 5)Cu 4 s( 0.19%)p 0.56( 0.10%)d99.99( 99.71%) 0.0001 0.0432 0.0030 0.0016 0.0147 0.0065 -0.0001 0.0242 -0.0019 0.0000 -0.0138 0.0008 0.6566 0.0034 -0.3403 -0.0018 -0.1945 -0.0011 -0.6007 -0.0016 0.2270 0.0002 35. (0.00627) LP*( 6)Cu 4 s( 0.34%)p99.99( 99.01%)d 1.94( 0.65%) 0.0000 0.0580 -0.0015 0.0000 -0.3422 0.0046 0.0000 0.7644 -0.0274 0.0000 -0.5363 0.0173 -0.0113 0.0228 0.0085 -0.0131 0.0049 0.0106 0.0173 0.0640 -0.0079 -0.0323 36. (0.00562) LP*( 7)Cu 4 s( 0.04%)p99.99( 99.79%)d 3.87( 0.16%) 0.0000 -0.0066 0.0195 0.0000 0.0158 -0.0004 0.0000 -0.5671 0.0299 0.0000 -0.8207 0.0406 0.0131 0.0077 0.0201 0.0172 0.0025 0.0098 -0.0037 -0.0199 -0.0049 -0.0128 37. (1.98425) LP ( 1) O 6 s( 59.14%)p 0.69( 40.86%) -0.0003 0.7687 -0.0217 0.6232 0.0116 -0.1311 -0.0022 0.0541 0.0009 38. (0.00080) RY*( 1)Cu 1 s( 38.55%)p 1.55( 59.89%)d 0.04( 1.56%) 0.0000 0.0002 0.6209 0.0000 0.0119 -0.5271 0.0000 0.0061 -0.4519 0.0000 -0.0208 0.3410 0.0080 -0.0117 -0.0066 0.0306 -0.0066 0.0740 -0.0012 0.0831 -0.0011 -0.0450 39. (0.00071) RY*( 2)Cu 1 s( 1.40%)p 4.01( 5.62%)d66.39( 92.98%) 0.0000 0.0198 0.1167 0.0000 -0.0492 0.2181 0.0000 0.0235 -0.0115 0.0000 -0.0362 0.0648 0.0100 -0.6701 -0.0070 0.4640 -0.0056 0.3526 0.0038 -0.2489 -0.0041 0.2811 40. (0.00013) RY*( 3)Cu 1 s( 4.38%)p19.48( 85.37%)d 2.34( 10.25%) 0.0000 -0.0007 0.2094 0.0000 -0.0105 -0.2248 0.0000 -0.0115 -0.1592 0.0000 -0.0391 -0.8809 0.0031 -0.1717 -0.0013 -0.1700 0.0020 -0.0674 0.0003 -0.0453 -0.0052 0.1935 41. (0.00013) RY*( 4)Cu 1 s( 4.04%)p21.13( 85.36%)d 2.62( 10.60%) 0.0000 -0.0017 0.2010 0.0000 -0.0163 -0.4782 0.0000 0.0251 0.7899 0.0000 -0.0002 0.0134 0.0023 0.0624 -0.0027 0.1327 0.0023 -0.0346 0.0043 -0.2869 0.0013 0.0308 42. (0.00008) RY*( 5)Cu 1 s( 29.12%)p 0.99( 28.76%)d 1.45( 42.12%) 43. (0.00000) RY*( 6)Cu 1 s( 1.60%)p 5.97( 9.57%)d55.36( 88.82%) 44. (0.00001) RY*( 7)Cu 1 s( 2.48%)p 0.83( 2.07%)d38.43( 95.45%) 45. (0.00001) RY*( 8)Cu 1 s( 16.67%)p 1.22( 20.26%)d 3.78( 63.07%) 46. (0.00001) RY*( 9)Cu 1 s( 1.68%)p 2.28( 3.83%)d56.32( 94.49%) 47. (0.01401) RY*( 1) C 2 s( 34.15%)p 1.93( 65.85%) 0.0000 -0.0984 0.5760 0.0526 0.4659 0.1014 0.5077 -0.0886 -0.4035 48. (0.00380) RY*( 2) C 2 s( 1.89%)p51.82( 98.11%) 0.0000 -0.0212 0.1360 -0.0059 -0.8495 0.0287 0.2687 -0.0293 -0.4306 49. (0.00167) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0018 0.0033 0.1398 -0.0158 -0.6925 -0.0166 -0.7073 50. (0.00036) RY*( 4) C 2 s( 61.19%)p 0.63( 38.81%) 0.0000 -0.0062 0.7822 0.0576 -0.2015 0.0784 -0.4313 -0.0653 0.3844 51. (0.00122) RY*( 1) O 3 s( 14.96%)p 5.68( 85.04%) 0.0000 -0.0076 0.3867 -0.0067 0.7860 -0.0132 -0.2620 0.0116 0.4044 52. (0.00042) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0070 -0.0002 0.1288 -0.0001 -0.6950 0.0004 -0.7074 53. (0.00025) RY*( 3) O 3 s( 44.33%)p 1.26( 55.67%) 0.0000 -0.0181 0.6656 -0.0119 -0.5889 -0.0231 -0.3722 0.0202 0.2650 54. (0.00007) RY*( 4) O 3 s( 40.58%)p 1.46( 59.42%) 55. (0.00080) RY*( 1)Cu 4 s( 38.83%)p 1.53( 59.58%)d 0.04( 1.59%) 0.0000 0.0003 0.6231 0.0000 -0.0212 0.7532 0.0000 0.0071 0.1372 0.0000 0.0106 -0.0950 0.0013 0.0791 -0.0013 -0.0350 0.0005 -0.0241 0.0108 -0.0815 -0.0059 0.0322 56. (0.00071) RY*( 2)Cu 4 s( 1.27%)p 4.53( 5.75%)d73.37( 92.99%) 0.0000 0.0198 0.1108 0.0000 -0.0099 -0.0765 0.0000 0.0579 -0.1950 0.0000 -0.0277 0.0969 0.0062 -0.4288 -0.0041 0.2712 -0.0017 0.0979 0.0101 -0.6784 -0.0069 0.4500 57. (0.00013) RY*( 3)Cu 4 s( 0.60%)p99.99( 87.86%)d19.40( 11.55%) 0.0000 -0.0012 0.0771 0.0000 -0.0042 -0.1360 0.0000 -0.0089 -0.1534 0.0000 -0.0328 -0.9140 -0.0006 0.0458 -0.0052 0.3023 0.0014 0.1034 -0.0009 -0.0203 -0.0007 -0.1043 58. (0.00013) RY*( 4)Cu 4 s( 7.86%)p10.54( 82.85%)d 1.18( 9.29%) 0.0000 -0.0014 0.2803 0.0000 -0.0109 -0.3554 0.0000 0.0363 0.8342 0.0000 0.0044 -0.0699 0.0066 -0.2723 -0.0017 0.0249 0.0005 0.0819 0.0020 0.0800 0.0003 0.0705 59. (0.00008) RY*( 5)Cu 4 s( 29.24%)p 0.99( 28.95%)d 1.43( 41.80%) 60. (0.00000) RY*( 6)Cu 4 s( 0.00%)p 1.00( 9.64%)d 9.38( 90.36%) 61. (0.00001) RY*( 7)Cu 4 s( 0.89%)p 1.96( 1.75%)d99.99( 97.35%) 62. (0.00001) RY*( 8)Cu 4 s( 20.61%)p 1.08( 22.21%)d 2.77( 57.18%) 63. (0.00001) RY*( 9)Cu 4 s( 0.64%)p 3.36( 2.14%)d99.99( 97.22%) 64. (0.01401) RY*( 1) C 5 s( 34.17%)p 1.93( 65.83%) 0.0000 -0.0985 0.5762 -0.1427 -0.7948 0.0220 -0.0562 -0.0080 0.0500 65. (0.00379) RY*( 2) C 5 s( 1.90%)p51.52( 98.10%) 0.0000 -0.0211 0.1364 -0.0322 0.0171 0.0235 0.8743 -0.0116 -0.4632 66. (0.00167) RY*( 3) C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0017 0.0003 0.0237 0.0109 0.4674 0.0204 0.8834 67. (0.00036) RY*( 4) C 5 s( 61.15%)p 0.64( 38.85%) 0.0000 -0.0062 0.7820 -0.1172 0.5997 0.0032 -0.1152 0.0015 0.0433 68. (0.00121) RY*( 1) O 6 s( 15.06%)p 5.64( 84.94%) 0.0000 -0.0076 0.3881 0.0186 -0.0014 -0.0030 -0.8119 0.0011 0.4357 69. (0.00042) RY*( 2) O 6 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0002 0.0072 0.0004 0.0310 -0.0002 0.4753 -0.0002 0.8793 70. (0.00025) RY*( 3) O 6 s( 44.42%)p 1.25( 55.58%) 0.0000 -0.0181 0.6662 0.0325 0.6895 -0.0051 0.2342 0.0019 -0.1564 71. (0.00007) RY*( 4) O 6 s( 40.39%)p 1.48( 59.61%) 72. (0.12753) BD*( 1)Cu 1 - C 2 ( 89.51%) 0.9461*Cu 1 s( 43.27%)p 1.25( 53.92%)d 0.07( 2.81%) -0.0003 0.6578 0.0009 -0.0004 -0.5388 -0.0171 -0.0005 -0.4041 -0.0060 0.0004 0.2919 0.0030 0.1148 0.0136 -0.0853 -0.0099 -0.0728 -0.0069 0.0243 0.0038 -0.0380 -0.0050 ( 10.49%) -0.3239* C 2 s( 66.23%)p 0.51( 33.77%) 0.0000 0.8121 -0.0531 0.2567 0.0130 0.3966 0.0243 -0.3366 -0.0212 73. (0.04051) BD*( 1)Cu 1 -Cu 4 ( 50.00%) 0.7071*Cu 1 s( 52.63%)p 0.88( 46.18%)d 0.02( 1.19%) -0.0010 -0.7254 0.0138 -0.0020 -0.5499 -0.0016 -0.0025 -0.3325 -0.0059 0.0020 0.2206 0.0056 -0.0755 -0.0020 0.0523 0.0018 0.0411 0.0038 -0.0277 0.0016 0.0314 -0.0004 ( 50.00%) -0.7071*Cu 4 s( 52.63%)p 0.88( 46.17%)d 0.02( 1.19%) -0.0010 -0.7254 0.0138 0.0038 0.6215 0.0078 0.0000 0.2340 -0.0025 -0.0001 -0.1435 0.0010 -0.0473 0.0016 0.0303 -0.0006 0.0115 0.0002 -0.0772 -0.0040 0.0514 0.0025 74. (0.06847) BD*( 1) C 2 - O 3 ( 74.58%) 0.8636* C 2 s( 0.02%)p99.99( 99.98%) 0.0000 0.0120 0.0045 -0.0682 0.0026 0.6569 -0.0134 0.7504 -0.0189 ( 25.42%) -0.5042* O 3 s( 0.04%)p99.99( 99.96%) 0.0000 0.0196 0.0012 -0.0520 -0.0002 0.6940 -0.0004 0.7178 0.0007 75. (0.13495) BD*( 2) C 2 - O 3 ( 74.49%) 0.8631* C 2 s( 0.31%)p99.99( 99.69%) 0.0000 0.0512 0.0224 0.8592 -0.0105 -0.3412 0.0222 0.3757 -0.0209 ( 25.51%) -0.5051* O 3 s( 1.81%)p54.29( 98.19%) 0.0000 0.1342 0.0087 0.9787 -0.0016 -0.0724 -0.0048 0.1373 0.0043 76. (0.03093) BD*( 3) C 2 - O 3 ( 69.97%) 0.8365* C 2 s( 36.21%)p 1.76( 63.79%) 0.0002 0.5723 0.1858 -0.4302 0.0290 -0.5266 0.0562 0.4113 -0.0488 ( 30.03%) -0.5480* O 3 s( 39.14%)p 1.55( 60.86%) 0.0000 0.6246 0.0352 0.0318 -0.0054 0.5527 -0.0147 -0.5492 0.0133 77. (0.12746) BD*( 1)Cu 4 - C 5 ( 89.51%) 0.9461*Cu 4 s( 43.27%)p 1.25( 53.92%)d 0.07( 2.81%) -0.0003 0.6578 0.0009 0.0007 0.7023 0.0143 0.0000 0.1792 0.0098 0.0000 -0.1160 -0.0060 0.0552 0.0080 -0.0381 -0.0051 -0.0101 -0.0009 0.1296 0.0143 -0.0798 -0.0087 ( 10.49%) -0.3239* C 5 s( 66.23%)p 0.51( 33.77%) 0.0000 0.8121 -0.0531 -0.5783 -0.0344 0.0445 0.0050 -0.0086 -0.0018 78. (0.06858) BD*( 1) C 5 - O 6 ( 74.58%) 0.8636* C 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0121 -0.0046 0.0128 0.0023 0.5474 -0.0130 0.8363 -0.0193 ( 25.42%) -0.5042* O 6 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0199 -0.0012 0.0644 -0.0008 0.5370 0.0003 0.8409 0.0001 79. (0.13462) BD*( 2) C 5 - O 6 ( 74.50%) 0.8631* C 5 s( 0.30%)p99.99( 99.70%) 0.0000 -0.0499 -0.0220 0.0029 0.0206 0.8346 -0.0209 -0.5473 0.0129 ( 25.50%) -0.5050* O 6 s( 1.76%)p55.93( 98.24%) 0.0000 -0.1323 -0.0086 0.3680 -0.0063 0.7611 0.0016 -0.5174 -0.0007 80. (0.03063) BD*( 3) C 5 - O 6 ( 69.97%) 0.8365* C 5 s( 36.23%)p 1.76( 63.77%) 0.0002 0.5724 0.1860 0.7939 -0.0788 0.0259 0.0121 -0.0195 -0.0047 ( 30.03%) -0.5480* O 6 s( 39.19%)p 1.55( 60.81%) 0.0000 0.6250 0.0352 -0.6858 0.0198 0.3393 -0.0050 -0.1493 0.0022 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 63.0 221.9 66.9 216.4 6.3 125.6 57.4 15.8 2. BD ( 1)Cu 1 -Cu 4 105.0 26.3 109.3 31.6 6.8 78.1 200.1 6.7 3. BD ( 1) C 2 - O 3 50.7 246.7 41.5 95.8 88.5 44.1 94.3 88.7 4. BD ( 2) C 2 - O 3 50.7 246.7 68.6 339.4 78.6 81.8 355.5 81.0 5. BD ( 3) C 2 - O 3 50.7 246.7 59.6 229.5 16.6 134.9 87.2 16.1 6. BD ( 1)Cu 4 - C 5 96.4 9.2 99.3 14.8 6.2 91.0 175.4 15.7 7. BD ( 1) C 5 - O 6 85.1 348.1 146.8 268.4 88.5 147.2 263.3 88.7 8. BD ( 2) C 5 - O 6 85.1 348.1 56.7 268.3 78.8 58.5 244.6 81.2 9. BD ( 3) C 5 - O 6 85.1 348.1 91.9 3.0 16.4 101.2 153.4 15.9 29. LP ( 1) O 3 -- -- 50.8 246.7 -- -- -- -- 37. LP ( 1) O 6 -- -- 85.1 348.1 -- -- -- -- 72. BD*( 1)Cu 1 - C 2 63.0 221.9 66.9 216.4 6.3 125.6 57.4 15.8 75. BD*( 2) C 2 - O 3 50.7 246.7 68.6 339.4 78.6 81.8 355.5 81.0 77. BD*( 1)Cu 4 - C 5 96.4 9.2 99.3 14.8 6.2 91.0 175.4 15.7 79. BD*( 2) C 5 - O 6 85.1 348.1 56.7 268.3 78.8 58.5 244.6 81.2 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 / 39. RY*( 2)Cu 1 2.52 2.14 0.066 1. BD ( 1)Cu 1 - C 2 / 47. RY*( 1) C 2 0.94 1.10 0.029 1. BD ( 1)Cu 1 - C 2 / 48. RY*( 2) C 2 0.88 0.97 0.026 1. BD ( 1)Cu 1 - C 2 / 53. RY*( 3) O 3 0.55 1.63 0.027 1. BD ( 1)Cu 1 - C 2 / 56. RY*( 2)Cu 4 2.40 2.13 0.064 1. BD ( 1)Cu 1 - C 2 / 62. RY*( 8)Cu 4 0.57 1.31 0.025 1. BD ( 1)Cu 1 - C 2 / 64. RY*( 1) C 5 1.43 1.10 0.036 1. BD ( 1)Cu 1 - C 2 / 65. RY*( 2) C 5 0.77 0.97 0.025 1. BD ( 1)Cu 1 - C 2 / 73. BD*( 1)Cu 1 -Cu 4 17.60 1.60 0.150 1. BD ( 1)Cu 1 - C 2 / 76. BD*( 3) C 2 - O 3 6.40 1.07 0.074 2. BD ( 1)Cu 1 -Cu 4 / 38. RY*( 1)Cu 1 1.62 2.04 0.057 2. BD ( 1)Cu 1 -Cu 4 / 55. RY*( 1)Cu 4 1.62 2.05 0.057 2. BD ( 1)Cu 1 -Cu 4 / 72. BD*( 1)Cu 1 - C 2 30.94 0.39 0.106 2. BD ( 1)Cu 1 -Cu 4 / 75. BD*( 2) C 2 - O 3 1.34 0.17 0.014 2. BD ( 1)Cu 1 -Cu 4 / 76. BD*( 3) C 2 - O 3 0.97 0.72 0.026 2. BD ( 1)Cu 1 -Cu 4 / 77. BD*( 1)Cu 4 - C 5 30.94 0.39 0.106 2. BD ( 1)Cu 1 -Cu 4 / 79. BD*( 2) C 5 - O 6 1.34 0.17 0.014 2. BD ( 1)Cu 1 -Cu 4 / 80. BD*( 3) C 5 - O 6 0.97 0.73 0.026 5. BD ( 3) C 2 - O 3 / 39. RY*( 2)Cu 1 1.19 2.81 0.052 5. BD ( 3) C 2 - O 3 / 47. RY*( 1) C 2 2.00 1.77 0.053 5. BD ( 3) C 2 - O 3 / 73. BD*( 1)Cu 1 -Cu 4 1.37 2.27 0.050 6. BD ( 1)Cu 4 - C 5 / 39. RY*( 2)Cu 1 2.38 2.14 0.064 6. BD ( 1)Cu 4 - C 5 / 47. RY*( 1) C 2 1.42 1.10 0.036 6. BD ( 1)Cu 4 - C 5 / 48. RY*( 2) C 2 0.78 0.97 0.025 6. BD ( 1)Cu 4 - C 5 / 56. RY*( 2)Cu 4 2.51 2.13 0.066 6. BD ( 1)Cu 4 - C 5 / 62. RY*( 8)Cu 4 0.55 1.31 0.024 6. BD ( 1)Cu 4 - C 5 / 64. RY*( 1) C 5 0.95 1.10 0.029 6. BD ( 1)Cu 4 - C 5 / 65. RY*( 2) C 5 0.87 0.97 0.026 6. BD ( 1)Cu 4 - C 5 / 70. RY*( 3) O 6 0.55 1.63 0.027 6. BD ( 1)Cu 4 - C 5 / 73. BD*( 1)Cu 1 -Cu 4 17.59 1.60 0.150 6. BD ( 1)Cu 4 - C 5 / 80. BD*( 3) C 5 - O 6 6.39 1.07 0.074 9. BD ( 3) C 5 - O 6 / 56. RY*( 2)Cu 4 1.18 2.80 0.051 9. BD ( 3) C 5 - O 6 / 64. RY*( 1) C 5 2.01 1.77 0.053 9. BD ( 3) C 5 - O 6 / 73. BD*( 1)Cu 1 -Cu 4 1.39 2.27 0.051 10. CR ( 1)Cu 1 / 47. RY*( 1) C 2 0.88 4.83 0.058 10. CR ( 1)Cu 1 / 72. BD*( 1)Cu 1 - C 2 3.52 4.47 0.116 10. CR ( 1)Cu 1 / 73. BD*( 1)Cu 1 -Cu 4 1.16 5.33 0.071 10. CR ( 1)Cu 1 / 76. BD*( 3) C 2 - O 3 2.25 4.80 0.093 11. CR ( 2)Cu 1 / 73. BD*( 1)Cu 1 -Cu 4 0.85 3.88 0.052 14. CR ( 1) C 2 / 53. RY*( 3) O 3 0.62 11.33 0.075 14. CR ( 1) C 2 / 76. BD*( 3) C 2 - O 3 0.60 10.77 0.072 15. CR ( 1) O 3 / 47. RY*( 1) C 2 4.09 19.59 0.253 16. CR ( 1)Cu 4 / 64. RY*( 1) C 5 0.88 4.83 0.058 16. CR ( 1)Cu 4 / 73. BD*( 1)Cu 1 -Cu 4 1.16 5.33 0.071 16. CR ( 1)Cu 4 / 77. BD*( 1)Cu 4 - C 5 3.51 4.47 0.115 16. CR ( 1)Cu 4 / 80. BD*( 3) C 5 - O 6 2.25 4.80 0.093 17. CR ( 2)Cu 4 / 73. BD*( 1)Cu 1 -Cu 4 0.62 3.88 0.044 20. CR ( 1) C 5 / 70. RY*( 3) O 6 0.61 11.33 0.074 20. CR ( 1) C 5 / 80. BD*( 3) C 5 - O 6 0.60 10.77 0.072 21. CR ( 1) O 6 / 64. RY*( 1) C 5 4.09 19.59 0.253 24. LP ( 3)Cu 1 / 77. BD*( 1)Cu 4 - C 5 0.55 0.50 0.015 25. LP ( 4)Cu 1 / 36. LP*( 7)Cu 4 0.77 0.35 0.015 25. LP ( 4)Cu 1 / 74. BD*( 1) C 2 - O 3 9.13 0.24 0.042 26. LP ( 5)Cu 1 / 35. LP*( 6)Cu 4 0.77 0.36 0.015 26. LP ( 5)Cu 1 / 75. BD*( 2) C 2 - O 3 8.73 0.26 0.043 29. LP ( 1) O 3 / 47. RY*( 1) C 2 7.94 1.35 0.092 29. LP ( 1) O 3 / 72. BD*( 1)Cu 1 - C 2 1.80 0.99 0.039 32. LP ( 3)Cu 4 / 72. BD*( 1)Cu 1 - C 2 0.55 0.50 0.015 33. LP ( 4)Cu 4 / 28. LP*( 7)Cu 1 0.77 0.35 0.015 33. LP ( 4)Cu 4 / 78. BD*( 1) C 5 - O 6 9.13 0.24 0.042 34. LP ( 5)Cu 4 / 27. LP*( 6)Cu 1 0.77 0.36 0.015 34. LP ( 5)Cu 4 / 79. BD*( 2) C 5 - O 6 8.75 0.26 0.043 37. LP ( 1) O 6 / 64. RY*( 1) C 5 7.94 1.35 0.092 37. LP ( 1) O 6 / 77. BD*( 1)Cu 4 - C 5 1.80 0.99 0.039 72. BD*( 1)Cu 1 - C 2 / 38. RY*( 1)Cu 1 2.33 1.65 0.218 72. BD*( 1)Cu 1 - C 2 / 47. RY*( 1) C 2 0.72 0.36 0.054 72. BD*( 1)Cu 1 - C 2 / 48. RY*( 2) C 2 1.77 0.23 0.071 72. BD*( 1)Cu 1 - C 2 / 55. RY*( 1)Cu 4 2.64 1.66 0.233 72. BD*( 1)Cu 1 - C 2 / 56. RY*( 2)Cu 4 0.92 1.39 0.126 72. BD*( 1)Cu 1 - C 2 / 64. RY*( 1) C 5 3.25 0.36 0.115 72. BD*( 1)Cu 1 - C 2 / 65. RY*( 2) C 5 1.38 0.23 0.062 72. BD*( 1)Cu 1 - C 2 / 67. RY*( 4) C 5 0.99 1.08 0.115 72. BD*( 1)Cu 1 - C 2 / 73. BD*( 1)Cu 1 -Cu 4 6.53 0.86 0.230 72. BD*( 1)Cu 1 - C 2 / 76. BD*( 3) C 2 - O 3 0.72 0.33 0.049 75. BD*( 2) C 2 - O 3 / 27. LP*( 6)Cu 1 2.64 0.09 0.053 75. BD*( 2) C 2 - O 3 / 48. RY*( 2) C 2 1.83 0.46 0.098 75. BD*( 2) C 2 - O 3 / 76. BD*( 3) C 2 - O 3 3.33 0.56 0.133 77. BD*( 1)Cu 4 - C 5 / 38. RY*( 1)Cu 1 2.62 1.65 0.232 77. BD*( 1)Cu 4 - C 5 / 39. RY*( 2)Cu 1 0.95 1.39 0.128 77. BD*( 1)Cu 4 - C 5 / 47. RY*( 1) C 2 3.26 0.36 0.115 77. BD*( 1)Cu 4 - C 5 / 48. RY*( 2) C 2 1.39 0.23 0.063 77. BD*( 1)Cu 4 - C 5 / 50. RY*( 4) C 2 0.99 1.08 0.115 77. BD*( 1)Cu 4 - C 5 / 55. RY*( 1)Cu 4 2.31 1.66 0.218 77. BD*( 1)Cu 4 - C 5 / 64. RY*( 1) C 5 0.72 0.36 0.054 77. BD*( 1)Cu 4 - C 5 / 65. RY*( 2) C 5 1.77 0.23 0.070 77. BD*( 1)Cu 4 - C 5 / 73. BD*( 1)Cu 1 -Cu 4 6.56 0.86 0.231 77. BD*( 1)Cu 4 - C 5 / 80. BD*( 3) C 5 - O 6 0.72 0.33 0.049 79. BD*( 2) C 5 - O 6 / 35. LP*( 6)Cu 4 2.60 0.09 0.053 79. BD*( 2) C 5 - O 6 / 65. RY*( 2) C 5 1.82 0.46 0.098 79. BD*( 2) C 5 - O 6 / 80. BD*( 3) C 5 - O 6 3.22 0.56 0.132 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2O2Cu2) 1. BD ( 1)Cu 1 - C 2 1.96185 -0.54317 73(g),76(g),39(g),56(v) 64(r),47(g),48(g),65(r) 62(v),53(v) 2. BD ( 1)Cu 1 -Cu 4 1.60882 -0.19442 77(g),72(g),55(g),38(g) 79(v),75(v),80(v),76(v) 3. BD ( 1) C 2 - O 3 1.99947 -0.48912 4. BD ( 2) C 2 - O 3 1.99927 -0.51892 5. BD ( 3) C 2 - O 3 1.99772 -1.21198 47(g),73(v),39(v) 6. BD ( 1)Cu 4 - C 5 1.96193 -0.54335 73(g),80(g),56(g),39(v) 47(r),64(g),65(g),48(r) 70(v),62(g) 7. BD ( 1) C 5 - O 6 1.99947 -0.48929 8. BD ( 2) C 5 - O 6 1.99927 -0.51818 9. BD ( 3) C 5 - O 6 1.99772 -1.21299 64(g),73(v),56(v) 10. CR ( 1)Cu 1 1.99733 -4.26967 72(g),76(v),73(g),47(v) 11. CR ( 2)Cu 1 1.99918 -2.81968 73(g) 12. CR ( 3)Cu 1 1.99932 -2.82121 13. CR ( 4)Cu 1 1.99947 -2.82048 14. CR ( 1) C 2 1.99962 -10.24323 53(v),76(g) 15. CR ( 1) O 3 1.99987 -19.03538 47(v) 16. CR ( 1)Cu 4 1.99733 -4.26977 77(g),80(v),73(g),64(v) 17. CR ( 2)Cu 4 1.99867 -2.82394 73(g),77(g) 18. CR ( 3)Cu 4 1.99963 -2.81865 19. CR ( 4)Cu 4 1.99968 -2.81900 20. CR ( 1) C 5 1.99962 -10.24344 70(v),80(g) 21. CR ( 1) O 6 1.99987 -19.03558 64(v) 22. LP ( 1)Cu 1 1.99957 -0.28889 23. LP ( 2)Cu 1 1.99936 -0.28862 24. LP ( 3)Cu 1 1.99716 -0.29662 77(v) 25. LP ( 4)Cu 1 1.92549 -0.28830 74(v),36(v) 26. LP ( 5)Cu 1 1.91923 -0.28813 75(v),35(v) 27. LP*( 6)Cu 1 0.00627 0.06806 28. LP*( 7)Cu 1 0.00562 0.05676 29. LP ( 1) O 3 1.98424 -0.78943 47(v),72(v) 30. LP ( 1)Cu 4 1.99958 -0.28896 31. LP ( 2)Cu 4 1.99937 -0.28869 32. LP ( 3)Cu 4 1.99717 -0.29670 72(v) 33. LP ( 4)Cu 4 1.92541 -0.28836 78(v),28(v) 34. LP ( 5)Cu 4 1.91921 -0.28819 79(v),27(v) 35. LP*( 6)Cu 4 0.00627 0.06782 36. LP*( 7)Cu 4 0.00562 0.05672 37. LP ( 1) O 6 1.98425 -0.78961 64(v),77(v) 38. RY*( 1)Cu 1 0.00080 1.84711 39. RY*( 2)Cu 1 0.00071 1.59438 40. RY*( 3)Cu 1 0.00013 0.17213 41. RY*( 4)Cu 1 0.00013 0.17758 42. RY*( 5)Cu 1 0.00008 0.57623 43. RY*( 6)Cu 1 0.00000 0.81636 44. RY*( 7)Cu 1 0.00001 0.82019 45. RY*( 8)Cu 1 0.00001 0.77459 46. RY*( 9)Cu 1 0.00001 0.81980 47. RY*( 1) C 2 0.01401 0.55784 48. RY*( 2) C 2 0.00380 0.43139 49. RY*( 3) C 2 0.00167 0.32002 50. RY*( 4) C 2 0.00036 1.27536 51. RY*( 1) O 3 0.00122 0.89346 52. RY*( 2) O 3 0.00042 0.67887 53. RY*( 3) O 3 0.00025 1.08224 54. RY*( 4) O 3 0.00007 1.06019 55. RY*( 1)Cu 4 0.00080 1.85885 56. RY*( 2)Cu 4 0.00071 1.58679 57. RY*( 3)Cu 4 0.00013 0.17506 58. RY*( 4)Cu 4 0.00013 0.17434 59. RY*( 5)Cu 4 0.00008 0.57411 60. RY*( 6)Cu 4 0.00000 0.85400 61. RY*( 7)Cu 4 0.00001 0.80436 62. RY*( 8)Cu 4 0.00001 0.76219 63. RY*( 9)Cu 4 0.00001 0.81139 64. RY*( 1) C 5 0.01401 0.55847 65. RY*( 2) C 5 0.00379 0.43021 66. RY*( 3) C 5 0.00167 0.31996 67. RY*( 4) C 5 0.00036 1.27696 68. RY*( 1) O 6 0.00121 0.89424 69. RY*( 2) O 6 0.00042 0.67880 70. RY*( 3) O 6 0.00025 1.08317 71. RY*( 4) O 6 0.00007 1.05854 72. BD*( 1)Cu 1 - C 2 0.12753 0.19961 77(v),73(g),64(r),55(v) 38(g),48(g),65(r),41(g) 67(r),56(v),47(g),58(v) 40(g),76(g) 73. BD*( 1)Cu 1 -Cu 4 0.04051 1.05582 74. BD*( 1) C 2 - O 3 0.06847 -0.05033 75. BD*( 2) C 2 - O 3 0.13495 -0.02573 76(g),27(v),48(g) 76. BD*( 3) C 2 - O 3 0.03093 0.53052 77. BD*( 1)Cu 4 - C 5 0.12746 0.19974 72(v),73(g),47(r),38(v) 55(g),65(g),58(g),48(r) 50(r),39(v),64(g),80(g) 78. BD*( 1) C 5 - O 6 0.06858 -0.05047 79. BD*( 2) C 5 - O 6 0.13462 -0.02666 80(g),35(v),65(g) 80. BD*( 3) C 5 - O 6 0.03063 0.53118 ------------------------------- Total Lewis 85.16516 ( 99.0293%) Valence non-Lewis 0.78747 ( 0.9157%) Rydberg non-Lewis 0.04737 ( 0.0551%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 21 15 20 14 16 10 17 12 13 11 Sorting of NBOs: 19 18 9 5 37 29 6 1 4 8 Sorting of NBOs: 7 3 32 24 30 22 31 23 33 25 Sorting of NBOs: 34 26 2 78 74 79 75 36 28 35 Sorting of NBOs: 27 40 58 57 41 72 77 66 49 65 Sorting of NBOs: 48 76 80 47 64 59 42 69 52 62 Sorting of NBOs: 45 61 63 43 46 44 60 51 68 73 Sorting of NBOs: 71 54 53 70 50 67 56 39 38 55 Reordering of NBOs for storage: 21 15 20 14 16 10 17 12 13 11 Reordering of NBOs for storage: 19 18 9 5 37 29 6 1 4 8 Reordering of NBOs for storage: 7 3 32 24 30 22 31 23 33 25 Reordering of NBOs for storage: 34 26 2 78 74 79 75 36 28 35 Reordering of NBOs for storage: 27 72 77 76 80 73 40 58 57 41 Reordering of NBOs for storage: 66 49 65 48 47 64 59 42 69 52 Reordering of NBOs for storage: 62 45 61 63 43 46 44 60 51 68 Reordering of NBOs for storage: 71 54 53 70 50 67 56 39 38 55 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR BD BD LP LP BD BD BD BD Labels of output orbitals: BD BD LP LP LP LP LP LP LP LP LP LP BD BD* BD* BD* BD* LP* LP* LP* Labels of output orbitals: LP* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon May 26 17:46:50 2008, MaxMem= 1468006400 cpu: 11.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C2Cu2O2\ZNAMESKI\26-May-2008\ 0\\#p opt b3lyp/lanl2dz nosymm pop=(nboread,savenbos)\\CuCO2\\0,1\Cu,0 .5163983867,4.5654217708,-3.1994186274\C,-0.7731635504,3.4089427894,-2 .3179601557\O,-1.1306257858,2.5773096478,-1.5780630293\Cu,2.520961258, 5.5540801624,-3.7962411042\C,4.427495514,5.8626175823,-4.0143488146\O, 5.5673831776,5.6225160473,-3.9150882688\\Version=IA64L-G03RevE.01\HF=- 618.9242274\RMSD=9.952e-09\RMSF=5.346e-05\Thermal=0.\Dipole=-0.0939172 ,0.1337676,-0.1046243\PG=C01 [X(C2Cu2O2)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon May 26 17:46:51 2008.