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/330220/Gau-6104.inp -scrdir=/scratch/batch/330220/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 6105. 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 9-Apr-2008 ****************************************** %chk=Cu8CO03.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(Z-Matrix,MaxCycles=900) SCF=(MaxCycles=900) nosym m Pop=Full Freq(Raman) ---------------------------------------------------------------------- 1/6=900,10=7,14=-1,18=40,26=3,38=1/1,3; 2/15=1,17=6,18=5,29=3,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=900,38=5/2; 6/7=3,28=1/1; 7/29=1,30=1/1,2,3,16; 1/6=900,10=7,14=-1,18=40/3(3); 2/15=1,29=3/2; 6/7=3,19=2,28=1/1; 99//99; 2/15=1,29=3/2; 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=2,7=900,38=5/2; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=40/3(-5); 2/15=1,29=3/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Apr 9 09:38:56 2008, MaxMem= 1258291200 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO03 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu -0.10278 -0.67607 0.078 Cu 1.82206 -2.12767 -0.7567 Cu 1.65374 0.18143 -1.57522 Cu -2.44495 -0.68599 -0.95542 Cu 0.46603 -1.76665 2.31317 Cu -0.69971 1.75205 -0.47123 Cu -1.44463 -2.81902 -0.26271 Cu -0.04767 0.6344 2.27651 C 0.43752 -2.87382 0.57512 O 0.73599 -4.08793 0.84975 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 7 8 9 10 IAtWgt= 63 63 63 63 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 3 3 3 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Wed Apr 9 09:38:57 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:38:57 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Cu 0 -0.102780 -0.676068 0.078002 2 2 Cu 0 1.822061 -2.127673 -0.756695 3 3 Cu 0 1.653738 0.181433 -1.575221 4 4 Cu 0 -2.444945 -0.685995 -0.955423 5 5 Cu 0 0.466026 -1.766653 2.313168 6 6 Cu 0 -0.699709 1.752049 -0.471227 7 7 Cu 0 -1.444627 -2.819020 -0.262711 8 8 Cu 0 -0.047666 0.634402 2.276509 9 9 C 0 0.437519 -2.873825 0.575124 10 10 O 0 0.735994 -4.087926 0.849748 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.102780 -0.676068 0.078002 2 29 0 1.822061 -2.127673 -0.756695 3 29 0 1.653738 0.181433 -1.575221 4 29 0 -2.444945 -0.685995 -0.955423 5 29 0 0.466026 -1.766653 2.313168 6 29 0 -0.699709 1.752049 -0.471227 7 29 0 -1.444627 -2.819020 -0.262711 8 29 0 -0.047666 0.634402 2.276509 9 6 0 0.437519 -2.873825 0.575124 10 8 0 0.735994 -4.087926 0.849748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.551252 0.000000 3 Cu 2.560040 2.455664 0.000000 4 Cu 2.560040 4.508355 4.235065 0.000000 5 Cu 2.551252 3.375386 4.508355 4.508355 0.000000 6 Cu 2.560025 4.636060 3.037161 3.037161 4.636060 7 Cu 2.551252 3.375386 4.508355 2.455664 3.375385 8 Cu 2.560040 4.508355 4.235065 4.235066 2.455664 9 C 2.317151 2.060932 3.929093 3.929093 2.060932 10 O 3.597209 2.757316 4.995013 4.995013 2.757316 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.636060 0.000000 8 Cu 3.037161 4.508355 0.000000 9 C 4.877176 2.060932 3.929093 0.000000 10 O 6.157233 2.757316 4.995013 1.280058 0.000000 Interatomic angles: Cu1-Cu2-Cu3= 61.4659 Cu2-Cu1-Cu4=123.7784 Cu3-Cu1-Cu4=111.6138 Cu2-Cu1-Cu5= 82.8311 Cu3-Cu1-Cu5=123.7784 Cu4-Cu1-Cu5=123.7784 Cu2-Cu1-Cu6=130.195 Cu3-Cu1-Cu6= 72.7671 Cu4-Cu1-Cu6= 72.7671 Cu5-Cu1-Cu6=130.195 Cu2-Cu1-Cu7= 82.8311 Cu3-Cu1-Cu7=123.7784 Cu1-Cu7-Cu4= 61.4659 Cu5-Cu1-Cu7= 82.8311 Cu6-Cu1-Cu7=130.195 Cu2-Cu1-Cu8=123.7784 Cu3-Cu1-Cu8=111.6138 Cu4-Cu1-Cu8=111.6138 Cu1-Cu5-Cu8= 61.4659 Cu6-Cu1-Cu8= 72.7671 Cu7-Cu1-Cu8=123.7784 Cu1-C9-Cu2= 71.0111 Cu3-Cu1-C9=107.2329 Cu3-Cu2-C9=120.6498 Cu4-Cu1-C9=107.2329 Cu1-C9-Cu5= 71.0111 Cu2-C9-Cu5=109.9492 Cu6-Cu1-C9=180. Cu1-C9-Cu7= 71.0111 Cu2-C9-Cu7=109.9492 Cu4-Cu7-C9=120.6498 Cu5-C9-Cu7=109.9492 Cu8-Cu1-C9=107.2329 Cu8-Cu5-C9=120.6498 Cu1-Cu2-O10= 85.2225 Cu3-Cu2-O10=146.6884 Cu1-Cu5-O10= 85.2225 Cu2-O10-Cu5= 75.4798 Cu1-Cu7-O10= 85.2225 Cu2-O10-Cu7= 75.4798 Cu4-Cu7-O10=146.6884 Cu5-O10-Cu7= 75.4798 Cu8-Cu5-O10=146.6884 Cu1-C9-O10=180. Cu2-C9-O10=108.9889 Cu5-C9-O10=108.9889 Cu7-C9-O10=108.9889 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C3V[C3(OCCuCu),3SGV(Cu2)] Deg. of freedom 7 Full point group C3V Rotational constants (GHZ): 0.2738198 0.2285553 0.2285553 Leave Link 202 at Wed Apr 9 09:38:57 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1991.5289577009 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:38:57 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2755 LenP2D= 11296. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:39:00 2008, MaxMem= 1258291200 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:39:01 2008, MaxMem= 1258291200 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= -1429.61691056027 Leave Link 401 at Wed Apr 9 09:39:03 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1679.23557610490 DIIS: error= 1.19D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 1 ErrMin= 1.19D-01 ErrMax= 1.19D-01 EMaxC= 1.00D-01 BMatC= 4.04D+00 BMatP= 4.04D+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= 0.009 Goal= None Shift= 0.000 GapD= 0.009 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=5.57D+00 MaxDP=6.90D+02 OVMax= 9.52D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.60301174449 Delta-E= 1.632564360413 Rises=F Damp=T DIIS: error= 4.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 4.67D-02 EMaxC= 1.00D-01 BMatC= 5.82D-01 BMatP= 4.04D+00 IDIUse=3 WtCom= 5.33D-01 WtEn= 4.67D-01 Coeff-Com: -0.159D+00 0.116D+01 Coeff-En: 0.677D+00 0.323D+00 Coeff: 0.231D+00 0.769D+00 Gap= -0.097 Goal= None Shift= 0.000 RMSDP=6.65D-01 MaxDP=8.32D+01 DE= 1.63D+00 OVMax= 8.84D-01 Cycle 3 Pass 1 IDiag 1: E= -1638.25639659810 Delta-E= 39.346615146391 Rises=F Damp=F DIIS: error= 2.03D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 1.85D+01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.633D+00 0.317D+00 0.502D-01 Coeff: 0.633D+00 0.317D+00 0.502D-01 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=6.67D-02 MaxDP=2.15D+00 DE= 3.93D+01 OVMax= 9.77D-01 Cycle 4 Pass 1 IDiag 1: E= -1637.21228848653 Delta-E= 1.044108111561 Rises=F Damp=F DIIS: error= 3.25D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 3.25D-01 EMaxC= 1.00D-01 BMatC= 4.62D+01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.803D+00 0.158D-01 0.549D-01 0.127D+00 Coeff: 0.803D+00 0.158D-01 0.549D-01 0.127D+00 Gap= -0.003 Goal= None Shift= 0.000 RMSDP=5.25D-02 MaxDP=3.58D+00 DE= 1.04D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1618.17055097040 Delta-E= 19.041737516131 Rises=F Damp=F DIIS: error= 4.97D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 4.97D-01 EMaxC= 1.00D-01 BMatC= 6.65D+01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.787D+00 0.700D-02 0.508D-01 0.108D+00 0.472D-01 Coeff: 0.787D+00 0.700D-02 0.508D-01 0.108D+00 0.472D-01 Gap= -0.079 Goal= None Shift= 0.000 RMSDP=6.72D-02 MaxDP=4.72D+00 DE= 1.90D+01 OVMax= 8.57D-01 Cycle 6 Pass 1 IDiag 1: E= -1665.78428265025 Delta-E= -47.613731679845 Rises=F Damp=F DIIS: error= 2.42D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 2.42D-01 EMaxC= 1.00D-01 BMatC= 2.33D+01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.735D+00 0.426D-02 0.404D-01 0.751D-01 0.288D-01 0.117D+00 Coeff: 0.735D+00 0.426D-02 0.404D-01 0.751D-01 0.288D-01 0.117D+00 Gap= -0.154 Goal= None Shift= 0.000 RMSDP=1.91D-02 MaxDP=7.16D-01 DE=-4.76D+01 OVMax= 9.41D-01 Cycle 7 Pass 1 IDiag 1: E= -1676.99652018296 Delta-E= -11.212237532711 Rises=F Damp=F DIIS: error= 1.25D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 1.25D-01 EMaxC= 1.00D-01 BMatC= 7.39D+00 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.553D+00 0.531D-02 0.573D-02 0.126D-03 0.000D+00 0.119D+00 Coeff-En: 0.317D+00 Coeff: 0.553D+00 0.531D-02 0.573D-02 0.126D-03 0.000D+00 0.119D+00 Coeff: 0.317D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.62D-02 MaxDP=7.12D-01 DE=-1.12D+01 OVMax= 8.09D-01 Cycle 8 Pass 1 IDiag 1: E= -1642.66473255856 Delta-E= 34.331787624399 Rises=F Damp=F DIIS: error= 1.13D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 1.13D-01 EMaxC= 1.00D-01 BMatC= 1.13D+01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.537D+00 0.247D-02 0.512D-02 0.586D-04 0.000D+00 0.109D+00 Coeff-En: 0.306D+00 0.395D-01 Coeff: 0.537D+00 0.247D-02 0.512D-02 0.586D-04 0.000D+00 0.109D+00 Coeff: 0.306D+00 0.395D-01 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.89D-02 MaxDP=7.32D-01 DE= 3.43D+01 OVMax= 7.70D-01 Cycle 9 Pass 1 IDiag 1: E= -1677.27783408508 Delta-E= -34.613101526518 Rises=F Damp=F DIIS: error= 1.95D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 1 EnMin= -1679.23557610490 IErMin= 2 ErrMin= 4.67D-02 ErrMax= 1.95D-01 EMaxC= 1.00D-01 BMatC= 8.21D+00 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.456D+00 0.367D-02 0.000D+00 0.000D+00 0.000D+00 0.861D-01 Coeff-En: 0.276D+00 0.238D-01 0.155D+00 Coeff: 0.456D+00 0.367D-02 0.000D+00 0.000D+00 0.000D+00 0.861D-01 Coeff: 0.276D+00 0.238D-01 0.155D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.36D-02 MaxDP=5.83D-01 DE=-3.46D+01 OVMax= 8.90D-01 Cycle 10 Pass 1 IDiag 1: E= -1681.88291932381 Delta-E= -4.605085238737 Rises=F Damp=F DIIS: error= 4.28D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1681.88291932381 IErMin=10 ErrMin= 4.28D-02 ErrMax= 4.28D-02 EMaxC= 1.00D-01 BMatC= 7.23D-01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.465D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.396D-01 0.000D+00 0.170D+00 0.744D+00 Coeff: 0.465D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.396D-01 0.000D+00 0.170D+00 0.744D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=9.65D-01 DE=-4.61D+00 OVMax= 9.11D-01 Cycle 11 Pass 1 IDiag 1: E= -1640.47590130780 Delta-E= 41.407018016012 Rises=F Damp=F DIIS: error= 2.03D-01 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1681.88291932381 IErMin=10 ErrMin= 4.28D-02 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 2.10D+01 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.120D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.170D+00 0.787D+00 0.302D-01 Coeff: 0.120D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.170D+00 0.787D+00 0.302D-01 Gap= -0.034 Goal= None Shift= 0.000 RMSDP=1.86D-02 MaxDP=7.61D-01 DE= 4.14D+01 OVMax= 8.84D-01 Cycle 12 Pass 1 IDiag 1: E= -1677.63882412623 Delta-E= -37.162922818432 Rises=F Damp=F DIIS: error= 1.25D-01 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1681.88291932381 IErMin=10 ErrMin= 4.28D-02 ErrMax= 1.25D-01 EMaxC= 1.00D-01 BMatC= 6.32D+00 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 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: 0.000D+00 0.000D+00 0.140D+00 0.720D+00 0.888D-02 0.131D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.140D+00 0.720D+00 0.888D-02 0.131D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=4.00D-01 DE=-3.72D+01 OVMax= 4.85D-01 Cycle 13 Pass 1 IDiag 1: E= -1679.85238276942 Delta-E= -2.213558643188 Rises=F Damp=F DIIS: error= 5.84D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1681.88291932381 IErMin=10 ErrMin= 4.28D-02 ErrMax= 5.84D-02 EMaxC= 1.00D-01 BMatC= 3.18D+00 BMatP= 5.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 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: 0.000D+00 0.000D+00 0.106D+00 0.658D+00 0.000D+00 0.703D-01 Coeff-En: 0.165D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.106D+00 0.658D+00 0.000D+00 0.703D-01 Coeff: 0.165D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.20D-03 MaxDP=2.89D-01 DE=-2.21D+00 OVMax= 6.11D-01 Cycle 14 Pass 1 IDiag 1: E= -1682.32357346349 Delta-E= -2.471190694072 Rises=F Damp=F DIIS: error= 2.65D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.32357346349 IErMin=14 ErrMin= 2.65D-02 ErrMax= 2.65D-02 EMaxC= 1.00D-01 BMatC= 3.82D-01 BMatP= 5.82D-01 IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.658D-01 0.129D+00 0.446D-02-0.405D-02-0.208D-02-0.408D-02 Coeff-Com: 0.147D-01 0.288D-02 0.148D-01 0.349D+00-0.982D-03-0.290D-01 Coeff-Com: 0.840D-01 0.508D+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 0.347D+00 0.000D+00 0.000D+00 Coeff-En: 0.544D-01 0.599D+00 Coeff: -0.484D-01 0.948D-01 0.328D-02-0.298D-02-0.153D-02-0.300D-02 Coeff: 0.108D-01 0.212D-02 0.109D-01 0.348D+00-0.722D-03-0.213D-01 Coeff: 0.761D-01 0.532D+00 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=8.28D-03 MaxDP=2.09D-01 DE=-2.47D+00 OVMax= 9.44D-01 Cycle 15 Pass 1 IDiag 1: E= -1681.88138048580 Delta-E= 0.442192977693 Rises=F Damp=F DIIS: error= 4.61D-02 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.32357346349 IErMin=14 ErrMin= 2.65D-02 ErrMax= 4.61D-02 EMaxC= 1.00D-01 BMatC= 4.79D-01 BMatP= 3.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.303D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.508D+00 0.189D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.303D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.508D+00 0.189D+00 Gap= -0.010 Goal= None Shift= 0.000 RMSDP=8.37D-03 MaxDP=2.12D-01 DE= 4.42D-01 OVMax= 8.29D-01 Cycle 16 Pass 1 IDiag 1: E= -1682.41745555774 Delta-E= -0.536075071944 Rises=F Damp=F DIIS: error= 2.69D-02 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.41745555774 IErMin=14 ErrMin= 2.65D-02 ErrMax= 2.69D-02 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 3.82D-01 IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.256D-01 0.393D-01 0.179D-02-0.760D-03-0.731D-03-0.115D-02 Coeff-Com: -0.149D-01-0.304D-02-0.915D-02 0.182D+00-0.584D-03-0.626D-02 Coeff-Com: -0.181D-01 0.425D+00 0.138D+00 0.294D+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 0.115D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.391D+00 0.839D-01 0.411D+00 Coeff: -0.188D-01 0.289D-01 0.132D-02-0.559D-03-0.538D-03-0.846D-03 Coeff: -0.110D-01-0.224D-02-0.672D-02 0.164D+00-0.429D-03-0.460D-02 Coeff: -0.133D-01 0.416D+00 0.124D+00 0.325D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.27D-03 MaxDP=1.73D-01 DE=-5.36D-01 OVMax= 1.43D-01 Cycle 17 Pass 1 IDiag 1: E= -1682.61755254280 Delta-E= -0.200096985052 Rises=F Damp=F DIIS: error= 6.78D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.61755254280 IErMin=17 ErrMin= 6.78D-03 ErrMax= 6.78D-03 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 3.17D-01 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 EnCoef did 2 forward-backward iterations Coeff-Com: -0.154D-01 0.215D-01-0.323D-03 0.432D-03 0.742D-04 0.163D-02 Coeff-Com: -0.103D-01-0.343D-02-0.458D-02 0.148D-01-0.550D-03-0.286D-02 Coeff-Com: -0.460D-02 0.224D+00-0.162D-02 0.206D+00 0.576D+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 0.174D-01 0.000D+00 0.365D-01 0.946D+00 Coeff: -0.144D-01 0.201D-01-0.301D-03 0.403D-03 0.691D-04 0.152D-02 Coeff: -0.958D-02-0.320D-02-0.427D-02 0.138D-01-0.513D-03-0.267D-02 Coeff: -0.429D-02 0.210D+00-0.151D-02 0.194D+00 0.601D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=2.15D-02 DE=-2.00D-01 OVMax= 4.65D-02 Cycle 18 Pass 1 IDiag 1: E= -1682.63533954451 Delta-E= -0.017787001709 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63533954451 IErMin=18 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 2.53D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 Coeff-Com: -0.172D-01 0.197D-01 0.584D-04 0.211D-03 0.323D-03 0.115D-02 Coeff-Com: -0.308D-02-0.212D-02-0.386D-02-0.225D-03-0.497D-03-0.147D-02 Coeff-Com: 0.215D-02 0.107D+00-0.496D-02 0.668D-01 0.359D+00 0.477D+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 0.000D+00 0.000D+00 0.408D-01 0.959D+00 Coeff: -0.167D-01 0.191D-01 0.567D-04 0.205D-03 0.314D-03 0.112D-02 Coeff: -0.299D-02-0.206D-02-0.375D-02-0.218D-03-0.483D-03-0.143D-02 Coeff: 0.209D-02 0.104D+00-0.482D-02 0.649D-01 0.350D+00 0.491D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=1.49D-02 DE=-1.78D-02 OVMax= 1.89D-02 Cycle 19 Pass 1 IDiag 1: E= -1682.63708741591 Delta-E= -0.001747871404 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63708741591 IErMin=19 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 3.67D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: -0.157D-01 0.139D-01-0.679D-04 0.193D-03 0.195D-03 0.618D-03 Coeff-Com: 0.396D-03-0.975D-03-0.138D-02 0.363D-02 0.808D-04 0.168D-02 Coeff-Com: -0.521D-04 0.249D-01 0.873D-03-0.578D-02 0.310D-01 0.376D+00 Coeff-Com: 0.570D+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 0.000D+00 0.000D+00 0.000D+00 0.303D+00 Coeff-En: 0.697D+00 Coeff: -0.154D-01 0.136D-01-0.666D-04 0.189D-03 0.192D-03 0.606D-03 Coeff: 0.388D-03-0.956D-03-0.135D-02 0.355D-02 0.792D-04 0.165D-02 Coeff: -0.511D-04 0.244D-01 0.856D-03-0.566D-02 0.304D-01 0.375D+00 Coeff: 0.573D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=7.13D-03 DE=-1.75D-03 OVMax= 9.87D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63790990726 Delta-E= -0.000822491347 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63790990726 IErMin=20 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 9.47D-04 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Matrix for removal 5 Erem= -1618.17055097040 Crem= 0.000D+00 Coeff-Com: -0.145D-01 0.145D-01-0.418D-03 0.205D-04 0.196D-03 0.313D-03 Coeff-Com: 0.696D-03-0.206D-03-0.641D-03 0.662D-02 0.193D-04 0.151D-02 Coeff-Com: -0.321D-03 0.895D-02 0.155D-02-0.596D-02-0.402D-01 0.182D+00 Coeff-Com: 0.368D+00 0.478D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.520D-01 0.948D+00 Coeff: -0.143D-01 0.142D-01-0.411D-03 0.202D-04 0.193D-03 0.307D-03 Coeff: 0.684D-03-0.202D-03-0.631D-03 0.651D-02 0.190D-04 0.148D-02 Coeff: -0.315D-03 0.881D-02 0.152D-02-0.586D-02-0.396D-01 0.179D+00 Coeff: 0.363D+00 0.486D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.33D-03 DE=-8.22D-04 OVMax= 4.73D-03 Cycle 21 Pass 1 IDiag 1: E= -1682.63764553455 Delta-E= 0.000264372703 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63790990726 IErMin=19 ErrMin= 1.66D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 9.47D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 4 Erem= -1637.21228848653 Crem= 0.000D+00 Coeff-Com: -0.145D-01 0.152D-01-0.426D-03 0.389D-04 0.276D-03 0.857D-03 Coeff-Com: -0.186D-03-0.727D-03 0.842D-02 0.684D-04 0.167D-02-0.391D-03 Coeff-Com: 0.648D-02 0.135D-02-0.288D-02-0.420D-01 0.123D+00 0.286D+00 Coeff-Com: 0.416D+00 0.202D+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 0.000D+00 0.000D+00 0.631D-01 0.179D+00 Coeff-En: 0.000D+00 0.758D+00 Coeff: -0.145D-01 0.152D-01-0.426D-03 0.389D-04 0.276D-03 0.857D-03 Coeff: -0.186D-03-0.727D-03 0.842D-02 0.684D-04 0.167D-02-0.391D-03 Coeff: 0.648D-02 0.135D-02-0.288D-02-0.420D-01 0.123D+00 0.286D+00 Coeff: 0.416D+00 0.202D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=6.65D-04 DE= 2.64D-04 OVMax= 1.68D-03 Cycle 22 Pass 1 IDiag 1: E= -1682.63749901675 Delta-E= 0.000146517803 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 22 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1682.63790990726 IErMin=18 ErrMin= 1.66D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 9.47D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 EnCoef did 6 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 3 Erem= -1638.25639659810 Crem= 0.000D+00 Coeff-Com: -0.122D-01 0.120D-01-0.402D-03 0.254D-03 0.645D-03-0.544D-04 Coeff-Com: -0.498D-03 0.372D-02 0.659D-04 0.169D-02-0.514D-03 0.971D-02 Coeff-Com: 0.247D-02-0.176D-02-0.458D-01 0.168D+00 0.344D+00 0.623D+00 Coeff-Com: 0.185D+01-0.196D+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 0.000D+00 0.000D+00 0.103D+00 0.256D+00 0.000D+00 Coeff-En: 0.000D+00 0.641D+00 Coeff: -0.122D-01 0.120D-01-0.402D-03 0.254D-03 0.645D-03-0.544D-04 Coeff: -0.498D-03 0.372D-02 0.659D-04 0.169D-02-0.514D-03 0.971D-02 Coeff: 0.247D-02-0.176D-02-0.458D-01 0.168D+00 0.344D+00 0.623D+00 Coeff: 0.185D+01-0.196D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=3.06D-03 DE= 1.47D-04 OVMax= 5.56D-03 Cycle 23 Pass 1 IDiag 1: E= -1682.63790123721 Delta-E= -0.000402220460 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 23 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1682.63790990726 IErMin=17 ErrMin= 1.66D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 9.47D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 EnCoef did 1 forward-backward iterations Matrix for removal 8 Erem= -1640.47590130780 Crem= 0.000D+00 Coeff-Com: -0.450D-02 0.367D-02 0.215D-03 0.488D-03 0.663D-04-0.701D-04 Coeff-Com: -0.968D-02-0.539D-04 0.668D-03 0.693D-03 0.173D-01 0.316D-02 Coeff-Com: 0.657D-03-0.170D-01 0.238D+00 0.397D+00 0.832D+00 0.592D+01 Coeff-Com: -0.753D+01 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.160D-01 0.509D+00 0.000D+00 Coeff-En: 0.000D+00 0.475D+00 Coeff: -0.442D-02 0.361D-02 0.211D-03 0.480D-03 0.652D-04-0.689D-04 Coeff: -0.952D-02-0.530D-04 0.657D-03 0.682D-03 0.170D-01 0.311D-02 Coeff: 0.646D-03-0.167D-01 0.234D+00 0.391D+00 0.827D+00 0.582D+01 Coeff: -0.740D+01 0.114D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=7.30D-03 DE=-4.02D-04 OVMax= 1.07D-02 Cycle 24 Pass 1 IDiag 1: E= -1682.63875494102 Delta-E= -0.000853703808 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63875494102 IErMin=20 ErrMin= 5.56D-04 ErrMax= 5.56D-04 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 9.47D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.56D-03 Matrix for removal 5 Erem= -1642.66473255856 Crem= 0.000D+00 Coeff-Com: -0.163D-02 0.121D-02-0.605D-04 0.320D-03 0.118D-03 0.273D-03 Coeff-Com: -0.556D-02 0.189D-03-0.136D-03 0.815D-02 0.824D-03 0.586D-02 Coeff-Com: 0.455D-02 0.551D-01 0.942D-01 0.327D+00 0.378D+01-0.460D+01 Coeff-Com: 0.717D+00 0.611D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.162D-02 0.120D-02-0.601D-04 0.319D-03 0.117D-03 0.272D-03 Coeff: -0.553D-02 0.188D-03-0.135D-03 0.811D-02 0.820D-03 0.583D-02 Coeff: 0.452D-02 0.548D-01 0.937D-01 0.326D+00 0.376D+01-0.458D+01 Coeff: 0.713D+00 0.613D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=9.03D-05 MaxDP=3.46D-03 DE=-8.54D-04 OVMax= 4.51D-03 Cycle 25 Pass 1 IDiag 1: E= -1682.63885044751 Delta-E= -0.000095506495 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63885044751 IErMin=20 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 8.92D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Matrix for removal 3 Erem= -1665.78428265025 Crem= 0.000D+00 Coeff-Com: -0.757D-03 0.634D-03 0.140D-04-0.266D-03 0.220D-03-0.171D-02 Coeff-Com: -0.574D-04-0.860D-04 0.657D-03 0.379D-03 0.331D-02 0.119D-01 Coeff-Com: -0.111D-01-0.191D-01 0.952D-02 0.716D+00-0.830D+00 0.843D-01 Coeff-Com: 0.280D+00 0.756D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D-03 0.632D-03 0.139D-04-0.266D-03 0.219D-03-0.170D-02 Coeff: -0.573D-04-0.858D-04 0.655D-03 0.378D-03 0.330D-02 0.119D-01 Coeff: -0.111D-01-0.191D-01 0.949D-02 0.714D+00-0.828D+00 0.841D-01 Coeff: 0.280D+00 0.757D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=1.01D-03 DE=-9.55D-05 OVMax= 2.44D-03 Cycle 26 Pass 1 IDiag 1: E= -1682.63885936116 Delta-E= -0.000008913643 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63885936116 IErMin=20 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.28D-06 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Matrix for removal 3 Erem= -1676.99652018296 Crem= 0.000D+00 Coeff-Com: -0.215D-03 0.109D-03-0.916D-04 0.737D-04 0.775D-04 0.185D-04 Coeff-Com: 0.865D-05-0.235D-02 0.275D-03 0.110D-02 0.570D-02-0.295D-01 Coeff-Com: -0.467D-01-0.583D-01 0.107D+00-0.404D-01-0.179D-01 0.100D+00 Coeff-Com: 0.475D+00 0.505D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.215D-03 0.109D-03-0.915D-04 0.736D-04 0.774D-04 0.185D-04 Coeff: 0.864D-05-0.235D-02 0.275D-03 0.110D-02 0.570D-02-0.295D-01 Coeff: -0.467D-01-0.582D-01 0.107D+00-0.404D-01-0.179D-01 0.100D+00 Coeff: 0.475D+00 0.506D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=5.48D-04 DE=-8.91D-06 OVMax= 1.77D-03 Cycle 27 Pass 1 IDiag 1: E= -1682.63886344875 Delta-E= -0.000004087593 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886344875 IErMin=20 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 4.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.504D-04-0.158D-05 0.190D-03 0.231D-04 0.813D-05 Coeff-Com: -0.901D-03 0.393D-04 0.371D-03 0.153D-02-0.105D-01-0.177D-01 Coeff-Com: -0.249D-01-0.822D-02 0.413D-01-0.172D-01 0.249D-01 0.130D+00 Coeff-Com: 0.220D+00 0.662D+00 Coeff: 0.258D-04-0.504D-04-0.158D-05 0.190D-03 0.231D-04 0.813D-05 Coeff: -0.901D-03 0.393D-04 0.371D-03 0.153D-02-0.105D-01-0.177D-01 Coeff: -0.249D-01-0.822D-02 0.413D-01-0.172D-01 0.249D-01 0.130D+00 Coeff: 0.220D+00 0.662D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.87D-04 DE=-4.09D-06 OVMax= 1.31D-03 Cycle 28 Pass 1 IDiag 1: E= -1682.63886400089 Delta-E= -0.000000552142 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886400089 IErMin=20 ErrMin= 8.81D-06 ErrMax= 8.81D-06 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.123D-04 0.631D-04 0.392D-06-0.342D-05-0.839D-04 Coeff-Com: -0.309D-04 0.301D-04 0.128D-04 0.347D-03 0.726D-03-0.210D-02 Coeff-Com: 0.265D-02-0.651D-04-0.438D-03-0.396D-02 0.131D-01 0.763D-02 Coeff-Com: 0.256D+00 0.726D+00 Coeff: 0.147D-04-0.123D-04 0.631D-04 0.392D-06-0.342D-05-0.839D-04 Coeff: -0.309D-04 0.301D-04 0.128D-04 0.347D-03 0.726D-03-0.210D-02 Coeff: 0.265D-02-0.651D-04-0.438D-03-0.396D-02 0.131D-01 0.763D-02 Coeff: 0.256D+00 0.726D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=1.11D-04 DE=-5.52D-07 OVMax= 8.30D-04 Cycle 29 Pass 1 IDiag 1: E= -1682.63886419617 Delta-E= -0.000000195279 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886419617 IErMin=20 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-05 0.780D-05-0.426D-05-0.212D-05 0.133D-03-0.493D-05 Coeff-Com: -0.114D-03-0.577D-03 0.256D-02 0.414D-02 0.549D-02 0.140D-01 Coeff-Com: -0.209D-01 0.399D-02-0.864D-02-0.175D-01-0.237D-01-0.643D-01 Coeff-Com: -0.108D-01 0.112D+01 Coeff: -0.865D-05 0.780D-05-0.426D-05-0.212D-05 0.133D-03-0.493D-05 Coeff: -0.114D-03-0.577D-03 0.256D-02 0.414D-02 0.549D-02 0.140D-01 Coeff: -0.209D-01 0.399D-02-0.864D-02-0.175D-01-0.237D-01-0.643D-01 Coeff: -0.108D-01 0.112D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=1.13D-04 DE=-1.95D-07 OVMax= 9.53D-04 Cycle 30 Pass 1 IDiag 1: E= -1682.63886428737 Delta-E= -0.000000091198 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886428737 IErMin=19 ErrMin= 3.67D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-05-0.279D-04 0.783D-06 0.908D-04 0.537D-05-0.730D-04 Coeff-Com: -0.454D-03 0.124D-02 0.223D-02 0.330D-02 0.135D-01-0.163D-01 Coeff-Com: 0.290D-02-0.683D-02-0.232D-01-0.319D-01-0.146D+00-0.294D+00 Coeff-Com: 0.764D+00 0.731D+00 Coeff: 0.741D-05-0.279D-04 0.783D-06 0.908D-04 0.537D-05-0.730D-04 Coeff: -0.454D-03 0.124D-02 0.223D-02 0.330D-02 0.135D-01-0.163D-01 Coeff: 0.290D-02-0.683D-02-0.232D-01-0.319D-01-0.146D+00-0.294D+00 Coeff: 0.764D+00 0.731D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=8.97D-05 DE=-9.12D-08 OVMax= 7.39D-04 Cycle 31 Pass 1 IDiag 1: E= -1682.63886433291 Delta-E= -0.000000045539 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886433291 IErMin=20 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 8.60D-10 BMatP= 6.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.974D-06 0.336D-04 0.402D-05 0.519D-05-0.451D-04 Coeff-Com: 0.713D-04 0.345D-03 0.541D-03 0.446D-02-0.427D-02 0.307D-03 Coeff-Com: 0.342D-03-0.695D-02-0.134D-01-0.325D-01-0.473D-01 0.624D-01 Coeff-Com: 0.302D-01 0.101D+01 Coeff: -0.192D-04 0.974D-06 0.336D-04 0.402D-05 0.519D-05-0.451D-04 Coeff: 0.713D-04 0.345D-03 0.541D-03 0.446D-02-0.427D-02 0.307D-03 Coeff: 0.342D-03-0.695D-02-0.134D-01-0.325D-01-0.473D-01 0.624D-01 Coeff: 0.302D-01 0.101D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.44D-05 DE=-4.55D-08 OVMax= 3.00D-04 Cycle 32 Pass 1 IDiag 1: E= -1682.63886433924 Delta-E= -0.000000006334 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886433924 IErMin=20 ErrMin= 8.75D-07 ErrMax= 8.75D-07 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 8.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.313D-05-0.899D-06 0.192D-04-0.160D-05-0.261D-03 Coeff-Com: -0.284D-03-0.118D-03 0.354D-03 0.988D-03-0.611D-03 0.695D-03 Coeff-Com: -0.208D-02-0.444D-02 0.376D-02-0.546D-03-0.851D-01-0.613D-01 Coeff-Com: 0.568D+00 0.581D+00 Coeff: -0.161D-05 0.313D-05-0.899D-06 0.192D-04-0.160D-05-0.261D-03 Coeff: -0.284D-03-0.118D-03 0.354D-03 0.988D-03-0.611D-03 0.695D-03 Coeff: -0.208D-02-0.444D-02 0.376D-02-0.546D-03-0.851D-01-0.613D-01 Coeff: 0.568D+00 0.581D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=1.29D-05 DE=-6.33D-09 OVMax= 1.11D-04 Cycle 33 Pass 1 IDiag 1: E= -1682.63886434045 Delta-E= -0.000000001205 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 33 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886434045 IErMin=20 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-06-0.141D-05 0.450D-05 0.196D-04-0.514D-04-0.115D-03 Coeff-Com: -0.512D-04 0.126D-02-0.160D-02 0.213D-03 0.475D-03 0.215D-02 Coeff-Com: 0.216D-02 0.105D-01 0.147D-01-0.509D-01-0.487D-01-0.203D-01 Coeff-Com: 0.785D-01 0.101D+01 Coeff: 0.820D-06-0.141D-05 0.450D-05 0.196D-04-0.514D-04-0.115D-03 Coeff: -0.512D-04 0.126D-02-0.160D-02 0.213D-03 0.475D-03 0.215D-02 Coeff: 0.216D-02 0.105D-01 0.147D-01-0.509D-01-0.487D-01-0.203D-01 Coeff: 0.785D-01 0.101D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=5.51D-06 DE=-1.20D-09 OVMax= 4.70D-05 Cycle 34 Pass 1 IDiag 1: E= -1682.63886434058 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 34 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63886434058 IErMin=20 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-06 0.298D-07 0.555D-05-0.178D-05-0.220D-04 0.107D-05 Coeff-Com: 0.625D-03-0.857D-03 0.112D-03 0.194D-03 0.877D-03 0.111D-02 Coeff-Com: 0.367D-02 0.550D-02-0.151D-01-0.146D-01-0.276D-01 0.909D-03 Coeff-Com: 0.367D+00 0.678D+00 Coeff: -0.230D-06 0.298D-07 0.555D-05-0.178D-05-0.220D-04 0.107D-05 Coeff: 0.625D-03-0.857D-03 0.112D-03 0.194D-03 0.877D-03 0.111D-02 Coeff: 0.367D-02 0.550D-02-0.151D-01-0.146D-01-0.276D-01 0.909D-03 Coeff: 0.367D+00 0.678D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=6.06D-07 DE=-1.31D-10 OVMax= 2.25D-06 Cycle 35 Pass 1 IDiag 1: E= -1682.63886434057 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 35 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63886434058 IErMin=20 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-06 0.744D-06 0.341D-05 0.156D-05-0.622D-06 0.297D-04 Coeff-Com: -0.700D-04 0.131D-04 0.250D-05 0.103D-03 0.273D-03 0.309D-03 Coeff-Com: 0.375D-03 0.563D-03 0.196D-03-0.143D-01-0.996D-02 0.368D-01 Coeff-Com: 0.230D+00 0.755D+00 Coeff: -0.432D-06 0.744D-06 0.341D-05 0.156D-05-0.622D-06 0.297D-04 Coeff: -0.700D-04 0.131D-04 0.250D-05 0.103D-03 0.273D-03 0.309D-03 Coeff: 0.375D-03 0.563D-03 0.196D-03-0.143D-01-0.996D-02 0.368D-01 Coeff: 0.230D+00 0.755D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.96D-07 DE= 9.09D-12 OVMax= 1.18D-06 Cycle 36 Pass 1 IDiag 1: E= -1682.63886434058 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 36 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1682.63886434058 IErMin=20 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 1.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-06 0.544D-06 0.310D-05-0.472D-06-0.512D-04 0.682D-04 Coeff-Com: -0.121D-04-0.171D-04-0.550D-04-0.532D-04-0.368D-03-0.478D-03 Coeff-Com: 0.149D-02 0.133D-02-0.274D-03-0.212D-02-0.331D-01-0.105D-01 Coeff-Com: 0.308D+00 0.736D+00 Coeff: -0.300D-06 0.544D-06 0.310D-05-0.472D-06-0.512D-04 0.682D-04 Coeff: -0.121D-04-0.171D-04-0.550D-04-0.532D-04-0.368D-03-0.478D-03 Coeff: 0.149D-02 0.133D-02-0.274D-03-0.212D-02-0.331D-01-0.105D-01 Coeff: 0.308D+00 0.736D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=1.50D-07 DE=-5.91D-12 OVMax= 8.31D-07 SCF Done: E(RB+HF-LYP) = -1682.63886434 A.U. after 36 cycles Convg = 0.6077D-08 -V/T = 2.4850 S**2 = 0.0000 KE= 1.133059125477D+03 PE=-8.093974424894D+03 EE= 3.286747477375D+03 Leave Link 502 at Wed Apr 9 09:40:32 2008, MaxMem= 1258291200 cpu: 295.2 (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 -- -19.21760 -10.31467 -4.32210 -4.32049 -4.32049 Alpha occ. eigenvalues -- -4.32047 -4.28657 -4.28657 -4.28657 -4.26875 Alpha occ. eigenvalues -- -2.83221 -2.83200 -2.83199 -2.82994 -2.82874 Alpha occ. eigenvalues -- -2.82874 -2.82711 -2.82706 -2.82706 -2.82306 Alpha occ. eigenvalues -- -2.82306 -2.82304 -2.79646 -2.79646 -2.79644 Alpha occ. eigenvalues -- -2.79395 -2.79395 -2.79392 -2.79251 -2.79248 Alpha occ. eigenvalues -- -2.79248 -2.77744 -2.77531 -2.77531 -1.08951 Alpha occ. eigenvalues -- -0.59319 -0.45304 -0.44864 -0.44864 -0.33173 Alpha occ. eigenvalues -- -0.32493 -0.32492 -0.32262 -0.32262 -0.31439 Alpha occ. eigenvalues -- -0.30875 -0.30875 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8D+2 0.06053 0.11554 -0.02179 0.03334 0.06064 44 8D-2 0.03409 -0.03125 -0.07337 -0.07882 0.02489 45 3 Cu 1S 0.00185 0.00137 -0.00007 0.00026 -0.00010 46 2S -0.02814 -0.02075 0.01142 -0.03511 -0.04769 47 3S 0.03728 0.02742 0.00058 -0.00562 0.03661 48 4PX 0.00118 0.00418 0.00209 0.00205 -0.00449 49 4PY -0.00955 -0.00521 0.00312 -0.00588 -0.00088 50 4PZ -0.00064 0.00399 0.00264 0.00245 0.00384 51 5PX -0.01019 -0.01824 -0.00836 -0.00457 -0.00831 52 5PY 0.01457 0.00483 -0.00649 0.00311 0.00473 53 5PZ 0.01349 -0.00454 -0.01234 -0.00399 0.00365 54 6PX 0.02894 0.02370 0.00461 -0.00146 -0.01089 55 6PY -0.05275 -0.03757 0.00128 0.00338 -0.00414 56 6PZ -0.00255 0.00133 0.00436 0.00207 0.01002 57 7D 0 0.11008 -0.02804 -0.07222 0.04831 0.05446 58 7D+1 -0.06620 -0.06449 -0.03229 -0.01592 0.03730 59 7D-1 0.04442 0.10493 0.07028 0.06216 -0.01076 60 7D+2 0.17099 0.10901 -0.07339 0.08007 0.01588 61 7D-2 -0.01459 0.07457 0.04333 0.08429 0.09483 62 8D 0 0.03816 -0.01113 -0.02461 0.01647 0.01824 63 8D+1 -0.02240 -0.02276 -0.01221 -0.00527 0.01285 64 8D-1 0.01356 0.03705 0.02612 0.02085 -0.00314 65 8D+2 0.05840 0.03603 -0.02630 0.02585 0.00534 66 8D-2 -0.00624 0.02665 0.01560 0.02966 0.03156 67 4 Cu 1S 0.00026 -0.00229 0.00027 -0.00007 -0.00008 68 2S -0.00390 0.03476 -0.03341 0.00823 -0.04957 69 3S 0.00512 -0.04600 -0.00718 0.00187 0.03622 70 4PX 0.00208 -0.00158 0.00108 -0.00206 0.00549 71 4PY -0.00174 0.01099 -0.00617 0.00202 0.00086 72 4PZ -0.00402 -0.00257 0.00236 0.00349 0.00232 73 5PX -0.00464 -0.01374 0.00114 0.00671 0.00622 74 5PY 0.00401 -0.02108 0.00420 -0.00290 0.00818 75 5PZ 0.01416 -0.00171 -0.00447 -0.01469 0.00181 76 6PX 0.00054 0.00741 0.00002 -0.00270 0.01409 77 6PY -0.00862 0.07371 0.00375 -0.00014 0.00119 78 6PZ -0.00245 -0.00581 0.00132 0.00586 0.00607 79 7D 0 0.08033 -0.03531 0.04836 -0.07036 0.07301 80 7D+1 0.06251 -0.00988 -0.01787 -0.02709 -0.01762 81 7D-1 -0.05385 -0.10718 0.06846 0.09158 0.00147 82 7D+2 -0.00898 -0.16403 0.10532 -0.01891 0.08005 83 7D-2 0.05855 -0.15732 0.02566 -0.06181 -0.05342 84 8D 0 0.02890 -0.01124 0.01648 -0.02439 0.02471 85 8D+1 0.02235 -0.00366 -0.00591 -0.00897 -0.00631 86 8D-1 -0.02078 -0.03647 0.02334 0.03398 0.00061 87 8D+2 -0.00344 -0.05551 0.03569 -0.00681 0.02657 88 8D-2 0.02119 -0.05318 0.00702 -0.02185 -0.01772 89 5 Cu 1S 0.00172 -0.00075 -0.00102 -0.00113 -0.00174 90 2S 0.04085 -0.01790 0.02120 0.02205 0.00096 91 3S 0.06207 -0.02716 0.00768 0.00775 -0.00446 92 4PX 0.00249 0.00072 0.00082 0.00220 -0.00018 93 4PY -0.00803 0.00390 -0.00547 -0.00524 0.00345 94 4PZ 0.00049 -0.00049 0.00255 0.00260 0.00383 95 5PX -0.00625 -0.00244 -0.00950 -0.00660 -0.00096 96 5PY 0.00488 -0.00327 0.03129 0.03305 -0.00158 97 5PZ -0.02106 0.01000 -0.00739 -0.00851 -0.00802 98 6PX 0.00219 0.00806 -0.00444 0.00542 0.00085 99 6PY 0.02189 -0.00766 -0.00349 -0.00154 0.00048 100 6PZ 0.02173 -0.01085 0.00096 -0.00025 0.00759 101 7D 0 -0.30703 0.09607 -0.00130 -0.11598 0.12542 102 7D+1 0.02428 0.12255 -0.26310 0.19165 -0.02488 103 7D-1 -0.00865 0.08253 0.16733 0.18189 0.08217 104 7D+2 -0.21179 0.24920 -0.04480 -0.22527 0.18230 105 7D-2 -0.23400 -0.19592 -0.32950 0.25425 0.08052 106 8D 0 -0.09861 0.03066 0.00319 -0.03462 0.04096 107 8D+1 0.00786 0.03996 -0.08636 0.06399 -0.00790 108 8D-1 -0.00076 0.02636 0.05458 0.05956 0.02601 109 8D+2 -0.06858 0.08201 -0.01217 -0.07111 0.05903 110 8D-2 -0.07672 -0.06585 -0.10696 0.08453 0.02592 111 6 Cu 1S 0.00000 0.00000 -0.00011 0.00004 0.00361 112 2S 0.00002 0.00001 0.00389 -0.00121 -0.12457 113 3S 0.00000 -0.00001 0.00311 -0.00096 -0.09850 114 4PX -0.00012 -0.00035 -0.00176 0.00132 0.00525 115 4PY 0.00006 -0.00010 0.00001 -0.00028 -0.02165 116 4PZ 0.00036 -0.00010 -0.00134 -0.00163 0.00487 117 5PX 0.00041 0.00126 0.01197 -0.00930 -0.01141 118 5PY -0.00020 0.00038 0.00328 0.00096 0.04846 119 5PZ -0.00128 0.00034 0.00894 0.01202 -0.01077 120 6PX 0.01201 0.03693 0.00593 -0.00466 -0.00017 121 6PY -0.00556 0.01137 0.00240 0.00027 0.00157 122 6PZ -0.03768 0.01009 0.00439 0.00620 -0.00027 123 7D 0 -0.01115 0.00415 0.00784 0.00860 0.08624 124 7D+1 -0.00590 0.00433 -0.00201 0.00968 -0.01748 125 7D-1 0.02157 -0.00481 -0.00649 -0.00400 0.07022 126 7D+2 -0.00033 0.01191 -0.00354 -0.00330 0.14610 127 7D-2 -0.00812 -0.02211 -0.01284 0.00757 0.07601 128 8D 0 -0.00400 0.00091 0.00296 0.00335 0.02774 129 8D+1 -0.00165 0.00343 -0.00011 0.00327 -0.00561 130 8D-1 0.01061 -0.00215 -0.00298 -0.00270 0.02257 131 8D+2 -0.00093 0.00597 -0.00025 -0.00129 0.04701 132 8D-2 -0.00389 -0.00971 -0.00538 0.00354 0.02439 133 7 Cu 1S -0.00021 0.00187 0.00155 -0.00039 -0.00167 134 2S -0.00497 0.04432 -0.02972 0.00740 -0.00053 135 3S -0.00755 0.06733 -0.01051 0.00267 -0.00505 136 4PX 0.00032 0.00336 0.00002 0.00039 -0.00459 137 4PY 0.00073 -0.00817 0.00826 -0.00216 0.00143 138 4PZ -0.00182 0.00224 -0.00122 -0.00061 -0.00220 139 5PX -0.00379 0.01607 0.00998 -0.00147 0.00766 140 5PY -0.00142 0.01737 -0.04487 0.01091 0.00065 141 5PZ 0.00386 0.00565 0.00906 -0.00447 0.00331 142 6PX 0.00669 -0.02900 -0.00005 0.00294 -0.00630 143 6PY -0.00174 0.00736 0.00320 -0.00158 -0.00341 144 6PZ -0.00617 -0.01471 -0.00231 -0.00620 -0.00238 145 7D 0 -0.06293 -0.10226 0.13703 0.32983 0.09969 146 7D+1 0.00330 0.00604 -0.06845 0.34784 -0.02277 147 7D-1 0.32130 -0.15551 0.07077 -0.18812 0.09684 148 7D+2 -0.00063 -0.26005 -0.13920 -0.12923 0.17651 149 7D-2 -0.10166 -0.32559 0.26517 0.07025 0.12015 150 8D 0 -0.02146 -0.03358 0.04440 0.10872 0.03200 151 8D+1 0.00038 0.00324 -0.02236 0.11461 -0.00747 152 8D-1 0.10639 -0.05023 0.02067 -0.06060 0.03139 153 8D+2 -0.00032 -0.08247 -0.04852 -0.04201 0.05661 154 8D-2 -0.03403 -0.10602 0.08205 0.02414 0.03925 155 8 Cu 1S -0.00211 0.00092 -0.00019 -0.00020 -0.00009 156 2S 0.03201 -0.01402 0.02648 0.02548 -0.04782 157 3S -0.04244 0.01855 0.00318 0.00482 0.03657 158 4PX -0.00069 0.00528 0.00194 -0.00405 -0.00029 159 4PY 0.01009 -0.00337 0.00523 0.00406 -0.00201 160 4PZ -0.00338 0.00073 -0.00121 -0.00056 -0.00562 161 5PX -0.00073 -0.01582 -0.01080 0.01217 -0.00261 162 5PY -0.01135 0.00156 -0.00573 -0.00082 0.00320 163 5PZ 0.02113 -0.00680 0.00347 -0.00037 -0.00938 164 6PX -0.01592 0.01053 0.00529 -0.00372 -0.00037 165 6PY 0.05508 -0.02333 -0.00058 -0.00290 -0.00693 166 6PZ -0.03750 0.01586 0.00165 0.00258 -0.01370 167 7D 0 -0.17569 0.06383 -0.03131 -0.03713 -0.04195 168 7D+1 0.00666 0.04988 0.01082 0.01521 -0.03807 169 7D-1 -0.04772 0.01286 -0.06138 -0.02985 0.08141 170 7D+2 -0.15329 0.02251 -0.11117 -0.03386 0.04859 171 7D-2 -0.02348 0.12969 0.04780 -0.12324 0.04011 172 8D 0 -0.05984 0.02168 -0.00955 -0.01206 -0.01419 173 8D+1 0.00225 0.01732 0.00292 0.00641 -0.01279 174 8D-1 -0.01638 0.00395 -0.02185 -0.01020 0.02679 175 8D+2 -0.05197 0.00612 -0.03827 -0.01016 0.01659 176 8D-2 -0.00642 0.04681 0.01803 -0.04339 0.01361 177 9 C 1S 0.00001 0.00001 0.00049 -0.00015 -0.01547 178 2S -0.00001 -0.00001 -0.00096 0.00030 0.03058 179 3S -0.00004 -0.00006 -0.00157 0.00049 0.05001 180 4PX 0.01053 0.03239 0.01668 -0.01301 -0.00907 181 4PY -0.00491 0.00993 0.00551 0.00107 0.03993 182 4PZ -0.03303 0.00885 0.01239 0.01697 -0.00878 183 5PX 0.01004 0.03095 0.03303 -0.02612 0.00254 184 5PY -0.00465 0.00954 0.01383 0.00135 -0.00468 185 5PZ -0.03158 0.00843 0.02444 0.03457 0.00157 186 10 O 1S 0.00000 0.00000 0.00002 -0.00001 -0.00078 187 2S 0.00000 0.00001 -0.00012 0.00004 0.00384 188 3S 0.00002 0.00003 0.00028 -0.00008 -0.00864 189 4PX 0.00741 0.02269 -0.19139 0.15129 0.00332 190 4PY -0.00337 0.00706 -0.07757 -0.00842 -0.04699 191 4PZ -0.02317 0.00632 -0.14183 -0.19949 0.00759 192 5PX 0.00080 0.00239 -0.09568 0.07562 0.00113 193 5PY -0.00034 0.00077 -0.03885 -0.00419 -0.02136 194 5PZ -0.00245 0.00072 -0.07089 -0.09974 0.00331 51 52 53 54 55 O O O O O EIGENVALUES -- -0.30019 -0.30018 -0.29958 -0.29621 -0.29621 1 1 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00003 -0.00007 -0.00003 0.00002 -0.00007 3 3S 0.00001 -0.00012 -0.00002 -0.00007 0.00019 4 4PX -0.00273 -0.00747 -0.00002 -0.00578 0.02520 5 4PY 0.00106 -0.00235 0.00001 -0.00708 0.00460 6 4PZ 0.00762 -0.00236 0.00001 -0.02497 -0.00714 7 5PX 0.01545 0.04216 0.00007 0.02864 -0.12496 8 5PY -0.00598 0.01333 -0.00002 0.03511 -0.02284 9 5PZ -0.04308 0.01330 -0.00010 0.12386 0.03543 10 6PX 0.05496 0.15018 0.00013 -0.00038 0.00112 11 6PY -0.02123 0.04764 0.00006 -0.00030 0.00013 12 6PZ -0.15357 0.04715 -0.00012 -0.00108 -0.00029 13 7D 0 0.08152 -0.05553 0.00017 0.06678 -0.07125 14 7D+1 0.06329 0.03516 -0.00006 -0.07114 0.27961 15 7D-1 -0.05391 0.02240 -0.00021 0.36729 0.15513 16 7D+2 -0.02908 -0.02495 0.00024 -0.22660 0.13840 17 7D-2 0.02818 0.09885 0.00033 0.00380 -0.26330 18 8D 0 0.02637 -0.01818 0.00006 0.01939 -0.02253 19 8D+1 0.02068 0.01206 -0.00002 -0.02315 0.08744 20 8D-1 -0.01640 0.00705 -0.00007 0.11739 0.04935 21 8D+2 -0.00969 -0.00744 0.00008 -0.07160 0.04451 22 8D-2 0.00874 0.03135 0.00011 0.00174 -0.08517 23 2 Cu 1S -0.00185 -0.00126 0.00000 0.00067 0.00160 24 2S -0.00654 -0.00443 -0.00004 -0.00703 -0.01696 25 3S -0.03478 -0.02370 -0.00008 0.01650 0.03920 26 4PX -0.00011 -0.00222 0.00010 -0.00019 -0.00211 27 4PY 0.00427 0.00172 0.00007 0.00146 0.00261 28 4PZ 0.00066 -0.00246 0.00013 0.00090 -0.00006 29 5PX 0.00172 0.00689 -0.00390 -0.00762 -0.00539 30 5PY -0.01886 -0.00966 -0.00221 0.00085 0.00900 31 5PZ 0.00023 0.00789 -0.00526 -0.00522 0.00472 32 6PX -0.02662 -0.03936 -0.00141 -0.00982 -0.01503 33 6PY -0.04215 -0.04044 -0.00081 -0.00725 -0.01277 34 6PZ 0.05979 0.01223 -0.00178 0.00326 0.01929 35 7D 0 -0.15115 0.25404 0.23319 0.12227 -0.03539 36 7D+1 0.42351 0.21421 0.10522 -0.11298 0.22459 37 7D-1 0.24274 0.15843 -0.28287 0.28387 -0.08746 38 7D+2 0.01508 -0.12120 0.14225 -0.29420 0.04920 39 7D-2 -0.04565 -0.19160 -0.24920 0.09408 -0.02767 40 8D 0 -0.05114 0.08379 0.07528 0.03927 -0.01220 41 8D+1 0.14097 0.07171 0.03458 -0.03498 0.07453 42 8D-1 0.08110 0.05228 -0.09241 0.09094 -0.02696 43 8D+2 0.00376 -0.04057 0.04682 -0.09477 0.01408 44 8D-2 -0.01640 -0.06486 -0.08102 0.02915 -0.01021 45 3 Cu 1S -0.00031 -0.00021 0.00000 0.00057 0.00137 46 2S -0.00457 -0.00313 -0.00004 -0.02333 -0.05600 47 3S -0.03936 -0.02682 -0.00004 0.00800 0.01908 48 4PX 0.00327 0.00237 0.00234 -0.00477 -0.00630 49 4PY -0.00294 -0.00192 0.00127 -0.00183 -0.00158 50 4PZ -0.00138 -0.00075 0.00315 0.00007 0.00708 51 5PX -0.00391 -0.01078 -0.01125 0.00105 -0.00272 52 5PY 0.01149 0.00338 -0.00615 -0.00209 -0.00786 53 5PZ 0.00697 -0.00618 -0.01514 0.00439 0.00342 54 6PX 0.04074 0.01337 0.00531 0.00085 -0.00646 55 6PY -0.03150 -0.02946 0.00282 0.00089 -0.00262 56 6PZ -0.00180 -0.02067 0.00707 0.00604 0.00293 57 7D 0 0.03292 0.06049 -0.06737 0.07681 -0.04867 58 7D+1 -0.00300 -0.03040 -0.03729 0.08501 0.19092 59 7D-1 -0.02874 0.01674 0.09450 -0.02870 0.04732 60 7D+2 0.06855 0.00238 -0.05088 -0.04511 -0.11315 61 7D-2 0.08014 0.05674 0.07876 -0.07049 -0.00615 62 8D 0 0.01196 0.02056 -0.02455 0.02554 -0.01489 63 8D+1 -0.00015 -0.01052 -0.01347 0.02889 0.06379 64 8D-1 -0.01105 0.00644 0.03423 -0.01080 0.01438 65 8D+2 0.02358 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-0.00049 0.00014 -0.00081 0.00051 134 2S 0.00821 -0.00526 0.00786 -0.04472 -0.05187 135 3S 0.12963 -0.08265 0.01491 -0.08491 -0.00641 136 4PX 0.00243 -0.00112 0.00214 -0.00977 0.00350 137 4PY -0.00306 0.00183 -0.00121 0.00624 0.00652 138 4PZ 0.00090 -0.00152 -0.00003 -0.00524 -0.00079 139 5PX -0.01239 0.00473 -0.00726 0.03594 -0.00573 140 5PY 0.03453 -0.02115 0.00585 -0.03189 -0.01159 141 5PZ -0.00562 0.01062 -0.00141 0.02005 0.00131 142 6PX -0.01114 0.01558 -0.00316 0.01584 -0.00143 143 6PY 0.01436 -0.01141 0.00163 -0.00870 0.00327 144 6PZ -0.01717 -0.00837 -0.00061 0.00819 -0.00112 145 7D 0 0.05959 0.00216 -0.00171 -0.02938 -0.03518 146 7D+1 -0.00984 0.03851 -0.02341 0.03304 -0.00154 147 7D-1 0.04329 -0.06193 -0.01954 -0.11277 -0.00969 148 7D+2 0.05248 -0.04772 0.02160 -0.04830 -0.01753 149 7D-2 0.10390 -0.04475 0.05073 -0.20356 0.03589 150 8D 0 0.01782 0.00101 -0.00062 -0.00946 -0.01041 151 8D+1 -0.00344 0.01223 -0.00767 0.01097 -0.00152 152 8D-1 0.01463 -0.01950 -0.00633 -0.03607 -0.00361 153 8D+2 0.01527 -0.01423 0.00686 -0.01477 -0.00668 154 8D-2 0.03484 -0.01575 0.01625 -0.06519 0.01009 155 8 Cu 1S -0.00059 -0.00030 0.00062 -0.00022 0.00017 156 2S 0.02876 0.01486 -0.03745 0.01363 0.04895 157 3S 0.06649 0.03444 -0.01346 0.00488 0.04894 158 4PX 0.00071 -0.00406 -0.00193 0.00082 -0.00369 159 4PY 0.00817 0.00330 0.00243 -0.00086 0.00161 160 4PZ 0.00333 0.00240 -0.00963 0.00349 0.00341 161 5PX -0.00247 0.02347 0.01332 -0.00175 0.01182 162 5PY -0.04753 -0.01942 -0.01827 0.00731 0.00764 163 5PZ -0.01135 -0.00964 0.05540 -0.02064 -0.01970 164 6PX -0.00608 0.02963 0.01160 -0.00574 0.01626 165 6PY -0.04294 -0.01533 -0.03423 0.01214 -0.00027 166 6PZ -0.00551 -0.00781 0.03219 -0.01148 0.00725 167 7D 0 -0.02736 -0.08717 0.50887 -0.19079 -0.07290 168 7D+1 -0.16156 0.19568 0.08215 -0.01062 0.06969 169 7D-1 -0.19094 -0.07913 0.21184 -0.06764 0.10513 170 7D+2 0.45376 0.16917 0.09246 -0.01636 0.05802 171 7D-2 0.05833 0.28333 0.05913 -0.05284 0.04934 172 8D 0 -0.00944 -0.02871 0.16821 -0.06272 -0.01985 173 8D+1 -0.05270 0.06385 0.02615 -0.00445 0.02146 174 8D-1 -0.06446 -0.02699 0.07093 -0.02291 0.03265 175 8D+2 0.15006 0.05612 0.03252 -0.00617 0.01804 176 8D-2 0.01945 0.09293 0.02047 -0.01820 0.01692 177 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00002 178 2S -0.00001 -0.00001 0.00000 -0.00001 -0.00005 179 3S -0.00002 -0.00004 0.00000 -0.00002 -0.00008 180 4PX -0.00331 0.00510 0.00123 0.00477 0.02068 181 4PY -0.00194 0.00041 -0.00079 0.00138 0.00896 182 4PZ -0.00492 -0.00359 -0.00484 0.00097 0.01746 183 5PX -0.00625 0.00960 0.00201 0.00781 0.01029 184 5PY -0.00364 0.00083 -0.00129 0.00229 0.00449 185 5PZ -0.00929 -0.00677 -0.00793 0.00160 0.00868 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00001 0.00000 0.00000 0.00001 188 3S 0.00001 0.00002 0.00000 0.00001 0.00002 189 4PX -0.01204 0.01846 0.00672 0.02609 -0.04470 190 4PY -0.00700 0.00163 -0.00436 0.00764 -0.01948 191 4PZ -0.01793 -0.01302 -0.02657 0.00535 -0.03774 192 5PX -0.00393 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-0.03802 -0.15824 17 7D-2 -0.07303 -0.04452 0.01856 0.00807 -0.08281 18 8D 0 0.00017 -0.01529 -0.01460 0.01298 -0.02990 19 8D+1 0.02359 0.00307 -0.01214 -0.02673 0.00601 20 8D-1 0.03532 -0.01253 -0.02106 -0.00085 -0.02446 21 8D+2 -0.00353 -0.02591 0.01421 -0.01208 -0.05078 22 8D-2 -0.02068 -0.01356 0.00590 0.00319 -0.02657 23 2 Cu 1S -0.00052 -0.00202 0.00014 0.00012 0.00188 24 2S 0.05307 -0.01196 -0.01265 -0.01138 -0.00789 25 3S 0.00656 -0.12720 -0.04854 -0.04391 0.07322 26 4PX 0.00576 0.00594 -0.00275 -0.00185 -0.00582 27 4PY -0.00477 0.01484 0.00109 0.00133 -0.01612 28 4PZ -0.00095 -0.01048 0.00088 0.00163 0.01091 29 5PX -0.00982 0.00159 0.01446 0.01131 0.00351 30 5PY 0.00867 -0.05131 -0.00724 -0.00752 0.05426 31 5PZ 0.00159 0.01979 -0.00575 -0.00755 -0.02476 32 6PX 0.00037 0.01259 -0.00865 -0.02051 -0.00717 33 6PY -0.00358 0.00385 -0.01905 -0.02422 0.00674 34 6PZ 0.00130 -0.01091 0.02882 0.00894 0.00256 35 7D 0 0.02994 -0.06223 -0.02786 0.01651 0.06163 36 7D+1 0.01640 0.12467 0.00688 -0.00428 -0.11560 37 7D-1 -0.00272 0.00128 0.01316 0.01441 -0.03493 38 7D+2 -0.01050 -0.13596 0.01270 -0.00663 0.10326 39 7D-2 0.03953 -0.08473 -0.01178 -0.02769 0.10766 40 8D 0 0.00950 -0.02018 -0.00816 0.00488 0.02022 41 8D+1 0.00338 0.04015 0.00293 -0.00037 -0.03619 42 8D-1 -0.00072 -0.00015 0.00447 0.00465 -0.01018 43 8D+2 -0.00204 -0.04436 0.00353 -0.00203 0.03378 44 8D-2 0.01242 -0.02711 -0.00370 -0.00842 0.03453 45 3 Cu 1S 0.00023 0.00085 -0.00032 -0.00029 0.00119 46 2S 0.06476 -0.06524 -0.03938 -0.03556 0.12177 47 3S 0.06495 0.05107 -0.05060 -0.04569 0.01151 48 4PX 0.00365 -0.00598 -0.00171 -0.00241 0.00808 49 4PY 0.00271 -0.00104 0.00324 0.00245 -0.00760 50 4PZ -0.00224 0.00485 0.00094 -0.00032 -0.00289 51 5PX -0.02240 0.01132 0.01432 0.02080 -0.02105 52 5PY 0.00813 -0.01013 -0.03017 -0.02295 0.04150 53 5PZ 0.00658 -0.00422 -0.00736 0.00395 -0.00134 54 6PX 0.00794 -0.01423 0.02230 0.01105 0.00095 55 6PY -0.00788 0.01418 -0.02482 -0.02748 0.00095 56 6PZ -0.00883 0.00480 0.00410 -0.00860 -0.00109 57 7D 0 0.10106 0.02226 -0.07873 -0.05814 0.05465 58 7D+1 0.03848 -0.16905 -0.04331 0.01130 0.07033 59 7D-1 -0.01258 0.03857 0.07356 -0.03026 -0.09251 60 7D+2 0.00078 0.15910 -0.07220 0.00885 -0.06713 61 7D-2 0.11680 -0.00340 -0.09668 -0.14304 0.14780 62 8D 0 0.03174 0.00779 -0.02494 -0.01655 0.01621 63 8D+1 0.00970 -0.05479 -0.01105 0.00418 0.02240 64 8D-1 -0.00336 0.01382 0.02164 -0.00855 -0.03111 65 8D+2 0.00310 0.05313 -0.02206 0.00075 -0.02379 66 8D-2 0.03580 -0.00116 -0.02913 -0.04347 0.04646 67 4 Cu 1S -0.00007 0.00085 -0.00009 0.00043 0.00119 68 2S -0.01993 -0.06531 -0.01110 0.05184 0.12176 69 3S -0.01990 0.05102 -0.01428 0.06666 0.01148 70 4PX -0.00076 0.00701 -0.00023 -0.00112 -0.00485 71 4PY 0.00033 0.00171 0.00114 -0.00474 -0.01034 72 4PZ 0.00542 0.00289 0.00098 0.00033 -0.00093 73 5PX 0.00404 -0.00708 0.00252 0.00798 0.00155 74 5PY -0.00772 -0.01407 -0.01041 0.04327 0.04629 75 5PZ -0.02193 -0.00145 -0.00872 -0.00395 -0.00476 76 6PX 0.01079 0.00816 -0.00619 0.00592 -0.00152 77 6PY 0.00097 0.01890 -0.00787 0.04271 0.00041 78 6PZ -0.01800 0.00141 0.01105 0.00035 -0.00072 79 7D 0 0.05456 -0.04574 -0.04207 0.09460 0.07148 80 7D+1 0.10974 0.08928 0.00278 0.00213 -0.00326 81 7D-1 0.07064 0.07005 0.09214 0.02213 -0.05543 82 7D+2 -0.09247 0.13285 -0.04285 0.15063 0.06495 83 7D-2 0.01039 0.15273 -0.02435 -0.09021 -0.17433 84 8D 0 0.01753 -0.01409 -0.01349 0.02770 0.02138 85 8D+1 0.03359 0.02839 -0.00073 0.00159 -0.00037 86 8D-1 0.01952 0.02364 0.02643 0.00696 -0.01897 87 8D+2 -0.02903 0.04384 -0.01243 0.04714 0.01890 88 8D-2 0.00334 0.05097 -0.00727 -0.02588 -0.05726 89 5 Cu 1S 0.00036 -0.00202 -0.00017 0.00006 0.00188 90 2S -0.03682 -0.01186 0.01619 -0.00525 -0.00789 91 3S -0.00467 -0.12718 0.06229 -0.02012 0.07323 92 4PX -0.00464 -0.00235 0.00101 0.00051 0.00264 93 4PY 0.00221 0.01704 -0.00093 0.00048 -0.01838 94 4PZ -0.00357 0.00832 0.00365 -0.00130 -0.00826 95 5PX 0.00756 0.01112 -0.00515 -0.00067 -0.01106 96 5PY -0.00424 -0.05384 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0.00284 21 8D+2 -0.01450 -0.00512 0.00051 0.00131 0.00456 22 8D-2 -0.00759 0.00420 -0.01088 0.00069 -0.00075 23 2 Cu 1S -0.00686 0.01192 -0.00577 0.00782 0.00011 24 2S -0.10117 0.18666 -0.09038 0.13164 0.00359 25 3S -0.24442 0.22099 -0.10709 0.17766 -0.04850 26 4PX 0.02755 -0.05543 0.00710 -0.01312 0.00225 27 4PY -0.03558 -0.00298 -0.00944 0.01272 -0.00874 28 4PZ -0.00590 0.02440 -0.03844 0.00454 0.03822 29 5PX -0.10912 0.22165 -0.03670 0.05122 -0.02291 30 5PY 0.12802 -0.04841 0.06233 -0.08091 -0.03107 31 5PZ 0.02866 -0.08048 0.13415 -0.00499 -0.15839 32 6PX -0.05456 0.07449 -0.00562 0.06196 -0.03422 33 6PY 0.03654 -0.06361 0.04757 -0.01032 -0.09388 34 6PZ 0.02555 -0.00160 0.04183 -0.04175 -0.09634 35 7D 0 0.02660 -0.00928 -0.03816 0.01173 -0.02371 36 7D+1 0.01211 -0.03145 0.03377 -0.05912 -0.05641 37 7D-1 -0.02523 -0.02606 -0.00395 -0.04510 -0.02607 38 7D+2 -0.00300 0.02793 0.01642 0.01304 0.01130 39 7D-2 0.05701 0.02616 -0.00248 0.04487 0.06845 40 8D 0 0.00691 -0.00425 -0.00875 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0.00002 3 3S 0.00006 -0.00014 0.00017 0.00455 0.00103 4 4PX 0.03034 -0.02979 -0.05482 0.01535 -0.00742 5 4PY 0.00866 -0.01942 -0.00606 -0.06238 -0.00016 6 4PZ 0.00531 -0.05340 0.03279 0.01412 0.00740 7 5PX -0.07406 0.09894 0.18206 -0.08062 0.03083 8 5PY -0.02118 0.06456 0.02005 0.32780 0.00049 9 5PZ -0.01294 0.17734 -0.10888 -0.07419 -0.03059 10 6PX 0.31843 0.26107 0.48153 -0.20068 -0.06351 11 6PY 0.09079 0.17012 0.05263 0.81621 0.00114 12 6PZ 0.05540 0.46766 -0.28750 -0.18470 0.06323 13 7D 0 -0.03198 -0.06311 0.00755 0.02684 -0.01308 14 7D+1 0.04607 0.00827 0.06875 -0.00540 0.01437 15 7D-1 0.00657 -0.00745 0.01459 0.02194 0.05157 16 7D+2 0.00224 0.03015 -0.01299 0.04556 0.00791 17 7D-2 0.03607 0.02215 0.01846 0.02385 -0.04456 18 8D 0 -0.00638 -0.01448 0.00148 0.01095 -0.00392 19 8D+1 0.00804 0.00245 0.01643 -0.00220 0.00275 20 8D-1 0.00161 -0.00296 0.00429 0.00896 0.01359 21 8D+2 -0.00124 0.00781 -0.00261 0.01859 0.00247 22 8D-2 0.00988 0.00465 0.00310 0.00973 -0.01220 23 2 Cu 1S 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-0.00866 -0.01663 -0.01198 -0.04202 -0.01931 84 8D 0 -0.00021 -0.00100 0.00296 -0.00019 -0.00259 85 8D+1 -0.00074 0.00054 0.00507 -0.00124 0.00138 86 8D-1 0.00057 -0.00350 0.00044 -0.00749 0.00851 87 8D+2 0.00097 0.00600 0.00172 -0.00741 -0.00460 88 8D-2 -0.00266 -0.00548 -0.00474 -0.01481 -0.00131 89 5 Cu 1S -0.00005 -0.00143 0.00060 0.00178 -0.00561 90 2S -0.00151 0.04360 -0.01846 -0.05884 -0.07752 91 3S 0.02033 -0.05375 0.02241 0.19348 -0.30721 92 4PX 0.03754 0.02183 0.01125 -0.01001 0.03725 93 4PY 0.01716 -0.04998 0.02547 0.04007 -0.01019 94 4PZ 0.00163 0.02250 -0.01262 -0.01007 0.00876 95 5PX -0.20067 -0.09184 -0.06855 0.03352 -0.20306 96 5PY -0.05375 0.14457 -0.08387 -0.14813 0.06688 97 5PZ -0.00028 -0.13262 0.07240 0.01390 -0.03717 98 6PX -0.17642 -0.15865 -0.21045 0.06827 -0.29504 99 6PY -0.01432 0.00253 -0.05984 -0.26710 0.09275 100 6PZ 0.00947 -0.34188 0.18665 0.07721 -0.10294 101 7D 0 -0.02207 0.02474 -0.01609 0.01398 0.00240 102 7D+1 0.03554 0.00377 0.01869 0.00585 0.00546 103 7D-1 -0.03209 0.03015 -0.00487 -0.02298 -0.03648 104 7D+2 -0.00679 0.03182 -0.00083 0.01770 0.00685 105 7D-2 0.05335 0.00920 -0.02435 0.00402 -0.01832 106 8D 0 -0.00530 0.01019 -0.00477 0.00148 -0.00173 107 8D+1 0.01053 -0.00024 0.00167 0.00174 0.00076 108 8D-1 -0.00720 0.01355 -0.00473 -0.00908 -0.00968 109 8D+2 -0.00267 0.00460 0.00012 0.00398 0.00279 110 8D-2 0.01346 0.00239 -0.00501 0.00027 -0.00035 111 6 Cu 1S 0.00000 0.00000 0.00000 -0.00964 0.00000 112 2S 0.00001 -0.00002 0.00000 -0.03178 0.00003 113 3S 0.00006 -0.00019 0.00021 -0.53344 -0.00052 114 4PX -0.00019 0.00513 0.00944 -0.01748 -0.04762 115 4PY -0.00006 0.00336 0.00105 0.07113 -0.00096 116 4PZ -0.00003 0.00920 -0.00564 -0.01609 0.04747 117 5PX 0.00472 -0.02844 -0.05234 0.05444 0.20938 118 5PY 0.00134 -0.01858 -0.00582 -0.22160 0.00423 119 5PZ 0.00080 -0.05098 0.03128 0.05014 -0.20870 120 6PX -0.05349 -0.08819 -0.16230 0.15925 0.43403 121 6PY -0.01524 -0.05760 -0.01794 -0.64791 0.00876 122 6PZ -0.00938 -0.15806 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0.08408 -0.01621 -0.00507 0.00860 -0.00110 182 4PZ 0.05152 -0.04464 0.02741 -0.00193 0.05435 183 5PX 0.20359 -0.04917 -0.09046 -0.00376 -0.04516 184 5PY 0.05811 -0.03201 -0.01000 0.01547 -0.00101 185 5PZ 0.03566 -0.08814 0.05415 -0.00348 0.04508 186 10 O 1S 0.00000 0.00001 0.00000 0.02921 0.00000 187 2S 0.00000 -0.00002 0.00000 -0.07055 0.00000 188 3S 0.00000 -0.00003 -0.00001 -0.18527 -0.00006 189 4PX -0.13076 0.04947 0.09102 0.01358 -0.00858 190 4PY -0.03732 0.03220 0.01006 -0.05531 -0.00018 191 4PZ -0.02287 0.08867 -0.05443 0.01249 0.00856 192 5PX -0.11818 0.03991 0.07342 0.00996 -0.00500 193 5PY -0.03373 0.02599 0.00811 -0.04057 -0.00014 194 5PZ -0.02067 0.07154 -0.04391 0.00916 0.00500 96 97 98 99 100 V V V V V EIGENVALUES -- 0.00759 0.01825 0.02789 0.02789 0.03202 1 1 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00316 2 2S 0.00002 0.00000 -0.00006 0.00002 0.10059 3 3S 0.00041 0.00000 -0.00159 0.00073 1.74390 4 4PX 0.00698 -0.00001 0.00041 0.00377 -0.00198 5 4PY 0.00332 -0.00001 0.00095 0.00079 0.00807 6 4PZ 0.00707 -0.00001 0.00377 -0.00061 -0.00183 7 5PX -0.02893 0.00004 -0.00272 -0.02491 0.05955 8 5PY -0.01382 0.00011 -0.00595 -0.00531 -0.24226 9 5PZ -0.02930 0.00001 -0.02486 0.00410 0.05480 10 6PX 0.05957 -0.00088 -0.08432 -0.78231 -0.26041 11 6PY 0.02940 0.00046 -0.19839 -0.16153 1.05956 12 6PZ 0.06093 -0.00018 -0.78084 0.12535 -0.23954 13 7D 0 -0.00378 -0.00004 -0.00463 0.00326 0.01698 14 7D+1 -0.02739 0.00006 -0.00538 -0.01115 -0.00342 15 7D-1 0.04148 -0.00002 0.02597 -0.00649 0.01390 16 7D+2 -0.03850 0.00004 -0.01042 -0.01195 0.02885 17 7D-2 0.03345 -0.00002 -0.00006 0.02267 0.01509 18 8D 0 -0.00205 -0.00001 -0.00434 0.00038 -0.00449 19 8D+1 -0.00692 0.00001 -0.00271 -0.00092 0.00090 20 8D-1 0.01109 0.00000 0.00853 -0.00180 -0.00367 21 8D+2 -0.00991 0.00001 -0.00217 -0.00421 -0.00763 22 8D-2 0.00945 -0.00001 0.00058 0.00907 -0.00399 23 2 Cu 1S -0.00122 0.00000 -0.00025 0.00044 -0.00357 24 2S -0.01690 0.00003 -0.02707 0.04798 -0.06850 25 3S -0.06693 0.00018 -0.38253 0.67816 -0.01484 26 4PX -0.02046 0.02033 0.01325 0.01361 0.00454 27 4PY -0.01682 0.01121 0.01545 -0.00691 -0.01607 28 4PZ -0.03151 0.02741 0.02061 0.01349 0.00321 29 5PX 0.11285 -0.10169 -0.03682 -0.13263 -0.03605 30 5PY 0.09330 -0.05610 -0.08880 0.04831 0.05069 31 5PZ 0.16891 -0.13718 -0.13232 -0.03202 0.00596 32 6PX 0.15033 -0.25223 -0.12364 -0.57786 0.39020 33 6PY 0.13353 -0.13915 -0.37463 0.22493 -0.14356 34 6PZ 0.24487 -0.34014 -0.54419 -0.10900 -0.23125 35 7D 0 -0.01340 -0.03610 0.00774 -0.00411 0.00204 36 7D+1 -0.00117 0.00354 -0.00533 0.03565 0.04578 37 7D-1 0.01351 0.00799 -0.03468 0.00982 -0.00460 38 7D+2 -0.00448 0.00736 0.02046 0.00224 -0.03093 39 7D-2 0.00277 0.02003 -0.00018 -0.03055 0.00877 40 8D 0 -0.00085 -0.00596 0.00312 -0.00133 0.00265 41 8D+1 0.00126 -0.00034 0.00147 -0.00121 0.00454 42 8D-1 0.00110 0.00299 -0.00134 -0.00190 0.00129 43 8D+2 0.00013 -0.00015 0.00186 -0.00142 0.00057 44 8D-2 -0.00133 0.00417 -0.00008 -0.00390 0.00325 45 3 Cu 1S 0.00067 0.00000 0.00057 -0.00101 -0.00321 46 2S 0.00831 0.00003 0.04129 -0.07306 -0.06869 47 3S 0.02549 0.00031 0.28232 -0.49974 -0.52782 48 4PX -0.00184 0.02871 -0.00526 -0.02446 -0.00192 49 4PY 0.00461 0.01579 -0.02239 0.02100 0.01393 50 4PZ 0.00776 0.03869 -0.02045 -0.00934 -0.00426 51 5PX 0.00213 -0.13535 0.04127 0.12264 0.02350 52 5PY -0.02012 -0.07446 0.09672 -0.06328 -0.07702 53 5PZ -0.04396 -0.18239 0.12395 0.04443 0.01402 54 6PX 0.03343 -0.33647 0.11181 0.86758 0.56718 55 6PY -0.01240 -0.18521 0.46871 -0.24269 -0.40591 56 6PZ -0.06440 -0.45309 0.78216 0.05186 -0.25470 57 7D 0 -0.00112 -0.01959 0.02542 0.01047 0.00550 58 7D+1 -0.02028 0.01269 0.00301 0.00643 0.03071 59 7D-1 0.03977 -0.01522 -0.01770 -0.01222 -0.00524 60 7D+2 -0.03616 0.01999 0.00968 -0.00288 -0.01862 61 7D-2 0.01408 0.00076 -0.01844 -0.01430 0.01341 62 8D 0 0.00016 0.00141 0.00310 0.00330 0.00046 63 8D+1 -0.00398 0.00157 -0.00013 0.00182 0.00380 64 8D-1 0.00692 -0.00342 -0.00556 0.00343 0.00066 65 8D+2 -0.00583 0.00225 -0.00152 0.00455 -0.00147 66 8D-2 0.00178 -0.00238 -0.00216 -0.00336 0.00043 67 4 Cu 1S -0.00465 0.00000 0.00059 0.00100 -0.00321 68 2S -0.05781 -0.00007 0.04266 0.07224 -0.06877 69 3S -0.17787 -0.00081 0.29137 0.49356 -0.52856 70 4PX -0.03228 0.02037 0.00751 -0.01053 -0.00505 71 4PY -0.03261 -0.00538 -0.02018 -0.02799 0.01328 72 4PZ -0.00779 -0.04606 -0.02217 0.01504 -0.00382 73 5PX 0.15740 -0.09603 -0.03810 0.07010 0.01394 74 5PY 0.12156 0.02541 0.08165 0.10234 -0.07911 75 5PZ 0.03907 0.21707 0.13494 -0.07608 0.01560 76 6PX 0.39461 -0.23920 -0.05034 0.64730 -0.40685 77 6PY 0.16962 0.06302 0.44267 0.55369 -0.61234 78 6PZ 0.14019 0.53954 0.80420 -0.29611 -0.10711 79 7D 0 0.01391 0.01131 0.02180 -0.01075 0.01789 80 7D+1 0.01283 0.01786 0.01683 -0.00781 -0.01676 81 7D-1 0.02643 0.02309 -0.01983 0.01528 -0.00894 82 7D+2 0.04238 -0.01184 -0.00269 0.01074 -0.00810 83 7D-2 -0.01327 -0.00742 0.01473 -0.00382 -0.02796 84 8D 0 0.00444 -0.00171 0.00185 -0.00433 0.00217 85 8D+1 0.00100 -0.00061 0.00429 0.00145 -0.00264 86 8D-1 0.00283 0.00437 -0.00481 -0.00105 -0.00040 87 8D+2 0.00670 -0.00007 -0.00134 0.00024 -0.00157 88 8D-2 -0.00682 -0.00210 -0.00099 -0.00597 -0.00177 89 5 Cu 1S -0.00727 0.00000 0.00051 0.00000 -0.00357 90 2S -0.10044 0.00005 0.05520 -0.00051 -0.06839 91 3S -0.39799 0.00037 0.77822 -0.00712 -0.01404 92 4PX -0.01714 -0.03472 0.00390 0.03112 0.00402 93 4PY -0.02705 -0.00734 -0.01307 0.00671 -0.01596 94 4PZ 0.02125 0.00525 0.00544 -0.00477 0.00434 95 5PX 0.09188 0.17362 -0.03295 -0.16578 -0.01561 96 5PY 0.16176 0.03668 0.06778 -0.03570 0.04545 97 5PZ -0.10202 -0.02624 -0.11179 0.02629 -0.04016 98 6PX 0.12105 0.43221 -0.14740 -0.66928 0.08341 99 6PY 0.22704 0.09134 0.29881 -0.14494 -0.06148 100 6PZ -0.20952 -0.06528 -0.50969 0.10635 0.46334 101 7D 0 0.00162 0.00810 -0.02020 -0.00360 -0.05411 102 7D+1 0.01353 -0.03104 0.00189 0.01298 -0.01306 103 7D-1 -0.05020 -0.00232 -0.04415 0.00834 -0.00763 104 7D+2 -0.00188 0.00703 0.01568 0.01572 0.00128 105 7D-2 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-0.00006 -0.00093 0.00607 15 7D-1 -0.05756 -0.01493 0.00003 0.00381 -0.02463 16 7D+2 0.00809 0.03457 0.00000 0.00786 -0.05117 17 7D-2 0.02413 -0.04324 0.00005 0.00412 -0.02677 18 8D 0 0.00500 0.00066 -0.00001 -0.00449 -0.01025 19 8D+1 0.00077 0.00730 -0.00001 0.00091 0.00207 20 8D-1 -0.01749 -0.00477 -0.00001 -0.00367 -0.00840 21 8D+2 0.00160 0.01032 -0.00004 -0.00763 -0.01742 22 8D-2 0.00756 -0.01443 -0.00001 -0.00399 -0.00911 23 2 Cu 1S -0.00364 0.00226 0.00002 0.00421 -0.01054 24 2S -0.04451 0.02766 0.00020 0.05320 -0.02045 25 3S 0.07167 -0.04217 0.02172 5.41240 3.26362 26 4PX 0.01663 0.00803 -0.02828 -0.02141 0.03942 27 4PY -0.02416 0.02511 -0.01556 -0.00410 0.00856 28 4PZ 0.01662 0.01444 -0.03792 0.01780 -0.03272 29 5PX -0.18830 -0.06891 0.23106 -0.00207 -0.71032 30 5PY 0.13919 -0.18869 0.12795 0.13444 -0.09148 31 5PZ -0.11021 -0.18204 0.31112 -0.05531 0.56409 32 6PX 2.47997 -1.61302 -0.45866 -0.95581 -0.86948 33 6PY 1.24173 -0.81162 -0.25731 -1.58096 -0.66847 34 6PZ -2.42257 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74 5PY -0.01307 -0.35133 -0.05913 -0.10479 0.21058 75 5PZ -0.01705 -0.06060 -0.50242 -0.05210 0.17327 76 6PX -0.00719 1.90691 -0.38915 -0.48409 -0.07617 77 6PY 0.17189 4.85088 0.08995 -2.96698 -2.60541 78 6PZ 0.16291 0.26716 0.87455 0.13114 0.26999 79 7D 0 -0.00048 -0.01260 0.01014 -0.00387 -0.04737 80 7D+1 -0.00675 0.00244 0.00619 0.01947 0.03061 81 7D-1 -0.02492 0.01477 -0.01630 -0.00355 0.00207 82 7D+2 0.00584 -0.00601 -0.00173 0.02557 -0.01685 83 7D-2 0.01164 0.03849 0.00845 -0.01088 0.03473 84 8D 0 0.00121 -0.00427 0.00508 0.00306 -0.00561 85 8D+1 0.00117 0.00187 0.00451 -0.00339 0.00596 86 8D-1 -0.00091 0.00347 -0.00264 0.00152 0.00088 87 8D+2 -0.00054 -0.00077 -0.00222 -0.00018 0.00247 88 8D-2 0.00098 0.01005 0.00200 0.00159 0.00462 89 5 Cu 1S 0.00378 0.00202 0.00002 0.00421 -0.01052 90 2S 0.04624 0.02475 0.00019 0.05316 -0.02044 91 3S -0.06679 -0.03722 0.02036 5.41190 3.25769 92 4PX -0.02011 0.01957 0.04816 -0.00221 0.00340 93 4PY 0.02678 0.02076 0.01015 -0.00942 0.01809 94 4PZ 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7D+2 -0.04269 0.00344 -0.02525 0.09010 0.03775 61 7D-2 -0.03713 0.03978 -0.02241 -0.01128 0.04343 62 8D 0 -0.00917 0.00202 -0.00777 0.00882 0.00473 63 8D+1 0.01370 0.00302 0.00375 -0.00701 -0.00356 64 8D-1 -0.00490 0.00312 -0.00429 0.01383 -0.00409 65 8D+2 -0.02191 0.00240 0.00146 0.02534 -0.00016 66 8D-2 -0.00980 0.00097 0.00109 0.00414 -0.00119 67 4 Cu 1S 0.01140 -0.01870 0.00712 0.00542 0.01566 68 2S 0.07457 -0.14208 0.10006 0.07596 0.13636 69 3S -0.01221 -2.57662 2.67809 2.03028 3.69701 70 4PX -0.02679 0.04350 -0.03542 -0.03994 -0.05498 71 4PY -0.04262 0.02477 0.03572 0.03053 0.02004 72 4PZ -0.02095 0.01629 -0.03707 0.00147 -0.00557 73 5PX 0.42052 -0.71183 0.63122 0.68212 1.50736 74 5PY 0.79984 -0.23625 -1.13132 -0.91071 -0.44360 75 5PZ 0.29095 -0.28649 0.67968 0.05559 0.25656 76 6PX -0.50402 -0.08003 0.53161 0.46165 0.54618 77 6PY -1.59934 -1.28348 0.52081 0.37853 0.59352 78 6PZ -0.31930 0.11535 0.25192 0.05678 -0.14975 79 7D 0 0.01797 0.04569 -0.01054 -0.05288 -0.08317 80 7D+1 0.04910 -0.02713 0.04752 -0.01016 0.01030 81 7D-1 0.02007 0.00105 -0.04487 -0.03323 -0.01401 82 7D+2 0.03684 0.02231 -0.04629 -0.01000 0.05994 83 7D-2 0.00870 -0.02789 -0.06838 -0.06027 -0.00172 84 8D 0 0.00183 0.00369 -0.00915 -0.00149 -0.00729 85 8D+1 0.00337 -0.00316 -0.00242 0.00524 0.02023 86 8D-1 0.00529 0.00170 -0.01295 -0.00439 -0.00431 87 8D+2 0.01685 0.00120 -0.01293 -0.01411 0.01355 88 8D-2 0.00895 0.00140 -0.01539 -0.01287 -0.00410 89 5 Cu 1S -0.00410 0.00511 0.01904 -0.00803 -0.00918 90 2S -0.02900 0.07340 0.22414 -0.09442 -0.06997 91 3S -0.46508 4.41844 5.22746 -2.20340 -2.34331 92 4PX 0.00898 0.01313 0.03814 0.02017 -0.00013 93 4PY -0.01301 -0.02784 -0.06401 0.03465 -0.01232 94 4PZ -0.02573 0.04783 0.07106 -0.03540 -0.04168 95 5PX -0.08396 -0.27649 -0.71729 -0.19724 -0.07758 96 5PY 0.42345 0.57623 1.46331 -0.72301 0.74563 97 5PZ 0.46872 -1.02175 -1.43368 0.67905 1.63175 98 6PX 0.43401 0.03357 -0.24223 -0.12080 -0.09604 99 6PY -0.56228 -0.62050 0.01874 -0.05420 -1.05199 100 6PZ -0.63722 -0.64910 -1.01337 0.46149 -0.84184 101 7D 0 -0.02804 0.02479 0.00750 -0.01158 -0.10824 102 7D+1 0.01976 0.01965 0.02756 0.01947 0.00249 103 7D-1 -0.01287 -0.02115 0.00501 0.00697 0.01047 104 7D+2 0.01280 -0.04889 -0.07873 0.04433 -0.01523 105 7D-2 -0.03184 -0.02569 -0.04160 0.00443 -0.01951 106 8D 0 -0.00486 0.01209 0.00490 0.00102 -0.03083 107 8D+1 -0.00863 0.00383 -0.00006 -0.01138 -0.00538 108 8D-1 -0.01402 0.00063 0.00455 -0.00472 -0.01018 109 8D+2 0.00075 -0.00431 -0.02599 0.00825 0.00154 110 8D-2 -0.00476 -0.00194 -0.00974 0.00583 0.00653 111 6 Cu 1S -0.00002 0.03034 0.00001 0.00001 0.00001 112 2S -0.00021 0.27927 0.00011 0.00006 0.00010 113 3S 0.00136 -0.71454 0.00305 0.00163 0.00373 114 4PX -0.05574 -0.02918 -0.00222 -0.00411 -0.00340 115 4PY -0.00754 0.11856 -0.00140 -0.00043 -0.00223 116 4PZ 0.02769 -0.02679 -0.00399 0.00243 -0.00632 117 5PX 0.80390 0.36309 0.09372 0.17292 0.06244 118 5PY 0.10843 -1.47529 0.05996 0.01866 0.04066 119 5PZ -0.39932 0.33322 0.16832 -0.10283 0.11607 120 6PX -1.32189 0.05833 0.17836 0.32872 0.05802 121 6PY -0.17638 -0.24040 0.11631 0.03638 0.03884 122 6PZ 0.65599 0.05505 0.32041 -0.19623 0.10833 123 7D 0 -0.01179 -0.02334 -0.00696 -0.00621 0.01929 124 7D+1 -0.05238 0.00464 0.01625 0.02600 -0.00973 125 7D-1 0.01499 -0.01905 -0.03587 0.02804 0.02004 126 7D+2 0.02792 -0.03959 0.02824 0.00895 -0.02171 127 7D-2 -0.06565 -0.02076 -0.00956 -0.03010 -0.00095 128 8D 0 -0.00146 0.00395 0.00321 0.00087 0.00116 129 8D+1 -0.00479 -0.00080 -0.00315 -0.00681 -0.00078 130 8D-1 0.00233 0.00324 0.00661 -0.00547 0.00165 131 8D+2 0.00329 0.00673 -0.00601 -0.00120 -0.00165 132 8D-2 -0.00791 0.00351 0.00099 0.00478 0.00008 133 7 Cu 1S -0.00872 0.00511 -0.01647 -0.01250 0.00779 134 2S -0.06161 0.07351 -0.19384 -0.14694 0.05947 135 3S -0.98563 4.42071 -4.52521 -3.42562 1.98616 136 4PX 0.05859 -0.02681 0.01798 0.03104 -0.03538 137 4PY -0.00161 -0.04985 0.08649 0.06087 -0.00814 138 4PZ 0.01760 -0.00599 0.02067 -0.02370 -0.00845 139 5PX -1.20870 0.58043 -0.35018 -0.50478 1.49770 140 5PY 0.30562 1.04871 -1.84328 -1.33193 0.11091 141 5PZ -0.51522 0.13322 -0.25338 0.35064 0.35779 142 6PX 1.71033 0.79167 -0.65451 -0.60242 -0.84717 143 6PY -0.58741 -0.20243 -0.50992 -0.35780 0.33594 144 6PZ 0.48061 0.37312 -0.36977 -0.03818 -0.74762 145 7D 0 0.00261 -0.04975 0.05074 0.04821 -0.03233 146 7D+1 -0.02843 0.02965 -0.05179 -0.02027 0.00192 147 7D-1 0.01696 -0.00947 0.00828 0.03965 -0.00776 148 7D+2 -0.06088 -0.02976 0.03204 0.01089 0.05015 149 7D-2 -0.02617 0.01311 0.02261 0.00526 0.08533 150 8D 0 -0.00235 -0.00786 0.01870 0.00882 -0.01709 151 8D+1 -0.02209 0.00773 -0.01078 -0.01610 0.01157 152 8D-1 -0.00289 0.00154 0.01209 -0.00005 0.01199 153 8D+2 -0.02287 0.00259 0.00157 0.00636 0.01517 154 8D-2 0.00200 0.00730 0.00550 0.00698 0.01027 155 8 Cu 1S 0.00537 -0.01869 -0.00827 0.00348 -0.01847 156 2S 0.03513 -0.14201 -0.11581 0.04881 -0.16050 157 3S -0.00449 -2.57535 -3.09178 1.30620 -4.34080 158 4PX 0.02105 -0.00719 0.00003 -0.02722 0.01537 159 4PY -0.00490 -0.00312 -0.06643 0.02227 -0.04710 160 4PZ 0.02056 -0.05203 -0.02398 0.01423 -0.04415 161 5PX -0.32079 0.07526 -0.16562 0.49272 -0.32976 162 5PY 0.13828 0.19663 1.65809 -0.61022 1.23636 163 5PZ -0.35155 0.77426 0.15577 -0.13007 1.29779 164 6PX 0.51113 0.32453 0.20749 0.03550 0.02316 165 6PY -0.40772 -1.06087 -0.13622 0.08407 -0.38418 166 6PZ 0.55674 0.66092 0.86949 -0.38595 0.83198 167 7D 0 0.00706 -0.03735 0.06467 -0.01466 -0.06714 168 7D+1 0.04011 -0.02129 -0.01166 -0.04310 0.02387 169 7D-1 0.02721 0.02368 -0.02264 0.00438 -0.04502 170 7D+2 0.00590 0.03574 0.09215 -0.03221 0.04482 171 7D-2 0.01499 0.02031 0.02450 -0.04327 0.03184 172 8D 0 0.00728 -0.00071 0.01797 -0.01002 -0.01318 173 8D+1 -0.00218 -0.00086 0.00417 0.00745 -0.00232 174 8D-1 0.00403 -0.00073 0.00452 0.00004 -0.02298 175 8D+2 0.00392 0.00486 0.02010 -0.00722 0.01480 176 8D-2 0.00238 0.00207 0.00952 -0.00335 0.00118 177 9 C 1S -0.00003 0.04404 0.00003 0.00001 0.00004 178 2S 0.00005 -0.07254 -0.00006 -0.00002 -0.00004 179 3S 0.00069 -0.87811 -0.00064 -0.00018 -0.00082 180 4PX -0.26060 0.01092 -0.04964 -0.09181 0.04143 181 4PY -0.03478 -0.04510 -0.03231 -0.01022 0.02786 182 4PZ 0.12932 0.01040 -0.08926 0.05462 0.07728 183 5PX -0.96304 -0.01113 -0.21742 -0.40071 0.38387 184 5PY -0.12871 0.04350 -0.14172 -0.04444 0.25703 185 5PZ 0.47788 -0.00932 -0.39117 0.23892 0.71556 186 10 O 1S 0.00001 -0.00992 -0.00002 0.00000 -0.00004 187 2S -0.00002 0.01791 0.00003 0.00000 0.00005 188 3S -0.00013 0.13508 0.00027 0.00003 0.00063 189 4PX -0.00229 -0.01273 0.03793 0.07006 0.03462 190 4PY -0.00034 0.05172 0.02485 0.00780 0.02326 191 4PZ 0.00115 -0.01171 0.06821 -0.04179 0.06453 192 5PX 0.08278 -0.02598 0.03647 0.06732 -0.02834 193 5PY 0.01098 0.10577 0.02397 0.00749 -0.01860 194 5PZ -0.04104 -0.02396 0.06564 -0.04016 -0.05275 136 137 138 139 140 V V V V V EIGENVALUES -- 0.28274 0.28508 0.31533 0.38901 0.38903 1 1 Cu 1S -0.00004 -0.03906 0.03909 0.00000 0.00000 2 2S -0.00008 -0.09574 0.11377 0.00001 0.00000 3 3S 0.00355 2.93848 -2.46767 0.00045 -0.00039 4 4PX -0.10462 0.02076 0.02904 -0.00112 -0.01096 5 4PY -0.01215 -0.08408 -0.11810 -0.00274 -0.00232 6 4PZ 0.06049 0.01890 0.02671 -0.01095 0.00169 7 5PX 2.71703 -0.53295 -1.09129 -0.01640 -0.16429 8 5PY 0.31562 2.15841 4.43796 -0.04138 -0.03426 9 5PZ -1.57093 -0.48518 -1.00383 -0.16356 0.02537 10 6PX 4.70920 -3.58051 -3.46742 -0.35018 -3.46673 11 6PY 0.56046 14.54894 14.10303 -0.86928 -0.73030 12 6PZ -2.72759 -3.28509 -3.18962 -3.45814 0.53497 13 7D 0 -0.00643 -0.03999 0.02603 0.03945 0.00174 14 7D+1 -0.11774 0.00816 -0.00522 0.02037 -0.00896 15 7D-1 -0.03687 -0.03265 0.02130 -0.04848 0.00811 16 7D+2 0.01357 -0.06807 0.04420 0.00570 0.02539 17 7D-2 -0.01167 -0.03556 0.02316 -0.00607 -0.05994 18 8D 0 -0.00431 0.00320 0.00970 -0.03430 -0.00507 19 8D+1 -0.03275 -0.00061 -0.00195 -0.01468 0.02049 20 8D-1 -0.00389 0.00261 0.00793 0.02103 -0.00148 21 8D+2 0.00788 0.00539 0.01647 0.00508 -0.01268 22 8D-2 -0.01401 0.00285 0.00862 0.00621 0.03592 23 2 Cu 1S -0.00982 0.01445 -0.03347 0.04704 -0.08205 24 2S -0.07495 0.02211 -0.07057 0.19903 -0.34716 25 3S -2.49677 5.86276 5.59623 -3.27241 5.70918 26 4PX -0.03517 0.00909 0.00122 0.01944 -0.01133 27 4PY -0.00496 -0.03449 0.00834 0.02567 -0.03237 28 4PZ 0.02978 0.00737 -0.00431 -0.00237 0.03455 29 5PX 1.35010 -0.51556 -0.62689 0.77783 -1.06451 30 5PY 0.46843 1.46968 0.43870 0.26357 -0.29845 31 5PZ -1.27081 -0.21849 0.28572 -0.39239 1.07902 32 6PX -0.75029 -0.55317 -0.99527 0.23456 -0.29528 33 6PY -0.89309 -0.67724 -0.77385 -0.55978 1.03939 34 6PZ 0.83192 0.68660 1.05432 0.16872 -0.14028 35 7D 0 -0.00777 -0.03040 -0.02367 0.04320 0.02077 36 7D+1 0.07847 -0.03548 -0.00534 -0.01790 0.04309 37 7D-1 -0.04012 0.02687 -0.04448 -0.04293 0.01489 38 7D+2 -0.06940 0.01575 -0.05355 0.00804 -0.00199 39 7D-2 0.02373 -0.06503 -0.00430 -0.01866 -0.04073 40 8D 0 -0.00064 -0.01218 -0.01438 0.04116 0.04180 41 8D+1 0.03010 0.01330 -0.02895 0.05492 -0.13266 42 8D-1 0.00317 0.00976 0.00124 0.06319 -0.08875 43 8D+2 -0.01784 -0.01208 0.00612 -0.03638 0.00221 44 8D-2 0.00299 -0.02378 -0.02357 -0.06138 0.06822 45 3 Cu 1S -0.01966 0.04034 -0.02897 -0.01226 0.02139 46 2S -0.17118 0.12057 -0.05541 -0.03653 0.06371 47 3S -4.64397 -4.90686 -2.22375 0.21454 -0.37481 48 4PX -0.03225 0.01090 0.00012 0.00174 0.00017 49 4PY -0.04113 -0.03142 -0.01916 -0.00738 0.01462 50 4PZ 0.04640 0.00475 0.00773 0.00492 -0.00427 51 5PX 0.98926 0.07358 0.15193 -0.05857 0.10584 52 5PY 1.04726 1.23100 0.47907 0.04192 -0.07089 53 5PZ -1.28574 -0.55767 -0.30837 0.02993 -0.04744 54 6PX 0.70302 1.23678 0.89581 0.43463 -0.01843 55 6PY -0.53511 -1.25659 -1.33996 -0.28485 0.90413 56 6PZ -0.38923 -0.40425 -0.11705 0.53269 0.06773 57 7D 0 -0.00479 0.00988 -0.02128 -0.01093 -0.02288 58 7D+1 0.08796 -0.00032 0.03308 -0.00683 0.00059 59 7D-1 0.04382 0.03612 0.00107 0.03039 -0.01567 60 7D+2 -0.00689 0.03785 -0.03997 0.01294 -0.03692 61 7D-2 -0.00713 -0.01039 -0.03001 0.01682 0.00839 62 8D 0 -0.00010 0.00445 0.00293 0.01221 0.01444 63 8D+1 0.02437 0.01783 0.00530 0.00100 0.00351 64 8D-1 0.01749 0.02152 0.00031 -0.02949 0.02761 65 8D+2 -0.00237 0.00971 -0.00042 -0.01483 0.03159 66 8D-2 -0.01231 -0.00730 0.00438 -0.00363 -0.02169 67 4 Cu 1S 0.01228 0.04031 -0.02897 -0.01239 -0.02132 68 2S 0.10655 0.12037 -0.05541 -0.03692 -0.06350 69 3S 2.87557 -4.91201 -2.22372 0.21720 0.37304 70 4PX -0.02698 0.00433 0.00967 0.00285 0.00714 71 4PY 0.01133 -0.03283 -0.01713 -0.00723 -0.01304 72 4PZ -0.04028 0.00581 0.00629 0.00478 0.00314 73 5PX 0.82699 -0.71196 -0.40990 0.04357 0.07744 74 5PY -0.25115 1.06511 0.35991 0.06406 0.10950 75 5PZ 0.98633 -0.44063 -0.22347 0.01476 0.01948 76 6PX 0.18274 -0.69663 -0.28415 -0.11365 0.32378 77 6PY 0.52449 -1.66637 -1.58944 -0.40649 -0.83736 78 6PZ 0.43069 -0.11237 0.06138 0.61518 -0.11759 79 7D 0 0.02370 0.01427 -0.00651 -0.00825 0.02353 80 7D+1 0.10396 -0.01511 -0.02151 -0.01665 -0.00127 81 7D-1 0.00564 0.02409 -0.01356 0.03000 0.00796 82 7D+2 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7D+1 0.07432 0.02903 0.00084 -0.00095 -0.02756 103 7D-1 0.01724 -0.05722 0.00603 -0.05017 0.00357 104 7D+2 0.03188 -0.01186 -0.06151 0.02761 0.02106 105 7D-2 -0.02106 -0.01526 -0.02633 0.00413 -0.05754 106 8D 0 0.01156 -0.00999 0.03065 0.08285 0.01698 107 8D+1 0.00614 0.00480 0.01380 -0.00065 -0.06482 108 8D-1 0.00209 -0.03083 -0.01303 0.16455 -0.01204 109 8D+2 -0.00774 -0.00377 -0.01578 -0.08181 -0.00295 110 8D-2 0.01469 -0.00673 -0.00952 -0.01026 -0.01731 111 6 Cu 1S -0.00003 -0.02234 0.00210 0.00000 0.00000 112 2S -0.00019 -0.15609 -0.06727 0.00000 0.00000 113 3S -0.00751 -6.03238 -7.72947 0.00039 -0.00048 114 4PX -0.00645 0.01059 0.00988 -0.00154 -0.01524 115 4PY -0.00080 -0.04304 -0.04019 -0.00382 -0.00321 116 4PZ 0.00375 0.00973 0.00909 -0.01520 0.00235 117 5PX 0.11823 -0.33069 -0.50646 0.03000 0.29640 118 5PY 0.01535 1.34489 2.06009 0.07417 0.06265 119 5PZ -0.06898 -0.30401 -0.46596 0.29574 -0.04579 120 6PX 0.11069 0.02871 -0.03126 -0.02535 -0.25040 121 6PY 0.01262 -0.11623 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-0.00042 -0.00309 49 4PY 0.00101 0.00678 -0.00227 0.00908 -0.00170 50 4PZ 0.00685 0.00552 -0.00458 -0.00370 -0.00417 51 5PX 0.18394 0.20450 0.02527 0.04987 0.01227 52 5PY -0.04909 0.05421 0.02236 -0.19844 0.00676 53 5PZ -0.13856 -0.17382 0.03483 0.04642 0.01656 54 6PX 0.11206 0.39789 -0.04394 -0.28303 0.04771 55 6PY -0.38210 -0.51763 -0.04521 0.40619 0.02627 56 6PZ -0.01687 -0.08363 -0.07495 0.03928 0.06434 57 7D 0 0.07525 0.00934 0.16257 0.01638 -0.22235 58 7D+1 0.17647 0.09961 -0.04514 0.08472 0.10728 59 7D-1 0.00700 0.10280 0.01368 -0.07171 -0.10587 60 7D+2 -0.09021 0.02614 -0.06781 -0.10503 0.17203 61 7D-2 0.13238 -0.05150 -0.06861 0.06723 0.04310 62 8D 0 -0.12741 -0.00567 -0.27235 -0.03695 0.38928 63 8D+1 -0.26173 -0.15105 0.07822 -0.14222 -0.18801 64 8D-1 -0.00160 -0.14351 -0.02713 0.11073 0.18568 65 8D+2 0.13344 -0.02204 0.11806 0.16026 -0.30145 66 8D-2 -0.22560 0.08200 0.11304 -0.12028 -0.07528 67 4 Cu 1S -0.00260 -0.06354 -0.02683 -0.01686 0.00000 68 2S 0.03547 -0.18573 -0.05813 -0.03652 0.00001 69 3S 0.30801 -0.94782 0.19145 0.12032 0.00003 70 4PX -0.00567 0.00863 0.00503 0.00022 -0.00220 71 4PY -0.00351 0.01098 -0.00737 -0.00385 0.00059 72 4PZ -0.00450 0.00252 -0.00053 0.00631 0.00497 73 5PX 0.11014 -0.24935 -0.05175 -0.00980 0.00873 74 5PY 0.09332 -0.04187 0.17132 0.10157 -0.00234 75 5PZ 0.09681 -0.10524 -0.01500 -0.06085 -0.01973 76 6PX -0.10253 -0.16589 -0.06062 -0.08373 0.03388 77 6PY 0.29643 -0.63704 -0.41822 -0.25056 -0.00902 78 6PZ 0.15932 0.00159 -0.03387 0.08208 -0.07666 79 7D 0 -0.10316 0.06541 0.03050 -0.11929 0.14185 80 7D+1 0.05193 -0.10555 0.08912 -0.09896 0.19265 81 7D-1 -0.07414 0.03886 0.07099 0.00028 0.17282 82 7D+2 0.01767 -0.05855 -0.02023 0.07544 -0.12026 83 7D-2 0.15441 0.05971 0.12882 0.07398 -0.04517 84 8D 0 0.16443 -0.08926 -0.04170 0.20500 -0.24829 85 8D+1 -0.06885 0.15498 -0.15318 0.16451 -0.33735 86 8D-1 0.11944 -0.04922 -0.11536 0.00905 -0.30301 87 8D+2 -0.01271 0.10137 0.04682 -0.11955 0.21062 88 8D-2 -0.24659 -0.07739 -0.20697 -0.12151 0.07927 89 5 Cu 1S -0.02697 -0.09561 -0.09189 0.04857 0.00000 90 2S -0.07756 -0.24928 -0.23720 0.12537 0.00001 91 3S 0.34944 1.27108 0.54630 -0.28870 0.00003 92 4PX -0.00136 0.00228 0.00214 0.00563 0.00704 93 4PY -0.00756 -0.03584 -0.00101 0.00196 0.00149 94 4PZ -0.00685 -0.03511 -0.00699 0.00267 -0.00106 95 5PX -0.09057 -0.04340 0.01908 -0.03024 -0.05535 96 5PY 0.00578 0.09173 -0.17428 0.08786 -0.01169 97 5PZ 0.04119 -0.15863 -0.05882 0.03412 0.00837 98 6PX -0.24992 -0.05785 -0.02362 0.10505 -0.00159 99 6PY 0.12123 -0.14918 0.36558 -0.17363 -0.00035 100 6PZ 0.08972 -0.59176 0.08536 -0.05913 0.00023 101 7D 0 0.03034 -0.02913 -0.14660 0.00445 0.02028 102 7D+1 -0.13901 -0.03091 0.06780 0.23891 -0.07632 103 7D-1 -0.00253 0.02266 0.07635 0.00807 -0.01304 104 7D+2 0.04101 0.10675 0.01673 0.00365 -0.00235 105 7D-2 -0.12145 0.05193 0.04694 0.05112 -0.02360 106 8D 0 -0.05412 0.12550 0.24525 0.00141 -0.03643 107 8D+1 0.24738 0.05469 -0.13233 -0.42315 0.13710 108 8D-1 0.01204 0.04987 -0.10517 -0.03051 0.02357 109 8D+2 -0.06562 -0.18963 -0.03577 -0.00134 0.00464 110 8D-2 0.21323 -0.07797 -0.08384 -0.09681 0.04144 111 6 Cu 1S -0.00001 -0.09169 -0.00001 0.00000 0.00000 112 2S -0.00001 -0.13197 -0.00001 0.00000 -0.00001 113 3S 0.00016 1.31177 0.00003 0.00008 -0.00002 114 4PX -0.00031 -0.00330 -0.00311 -0.00471 0.00000 115 4PY -0.00004 0.01343 -0.00180 -0.00039 0.00000 116 4PZ 0.00014 -0.00304 -0.00456 0.00337 0.00000 117 5PX 0.00743 0.16635 0.03620 0.05478 0.00000 118 5PY 0.00095 -0.67667 0.02087 0.00456 0.00001 119 5PZ -0.00343 0.15306 0.05302 -0.03919 0.00000 120 6PX 0.22317 0.05992 -0.12043 -0.18223 0.00000 121 6PY 0.03136 -0.24376 -0.06953 -0.01530 -0.00001 122 6PZ -0.10378 0.05516 -0.17640 0.13043 0.00000 123 7D 0 0.02455 -0.03350 -0.18974 0.03226 0.00001 124 7D+1 0.15897 0.00670 0.06020 0.22334 0.00000 125 7D-1 -0.02789 -0.02738 -0.05189 0.07601 0.00001 126 7D+2 -0.07245 -0.05690 0.11405 -0.03893 0.00000 127 7D-2 0.17243 -0.02979 0.05689 0.01866 -0.00001 128 8D 0 -0.03935 0.02889 0.31999 -0.05482 -0.00002 129 8D+1 -0.26149 -0.00575 -0.10056 -0.37572 0.00000 130 8D-1 0.04319 0.02360 0.08565 -0.12651 -0.00001 131 8D+2 0.11690 0.04908 -0.19088 0.06612 0.00001 132 8D-2 -0.27797 0.02571 -0.09679 -0.03325 0.00001 133 7 Cu 1S -0.06415 -0.09561 0.08800 0.05529 0.00000 134 2S -0.18446 -0.24930 0.22717 0.14272 0.00000 135 3S 0.83087 1.27090 -0.52301 -0.32869 0.00009 136 4PX 0.02048 0.04380 -0.00707 -0.00151 -0.00292 137 4PY -0.00591 -0.01297 -0.00163 -0.00181 0.00078 138 4PZ 0.01130 0.02087 0.00068 -0.00621 0.00662 139 5PX -0.10680 0.08904 -0.11352 -0.08004 0.02302 140 5PY 0.02443 0.16465 0.11398 0.07391 -0.00612 141 5PZ 0.02729 0.01996 -0.07432 -0.02691 -0.05198 142 6PX -0.35022 0.54308 0.19954 0.16546 0.00066 143 6PY 0.30073 0.18186 -0.25036 -0.16798 -0.00016 144 6PZ 0.00239 0.21848 0.16706 0.01411 -0.00151 145 7D 0 -0.07475 0.09392 -0.14214 0.08562 0.04777 146 7D+1 -0.10126 -0.06192 -0.05744 0.17036 0.05561 147 7D-1 0.02490 0.02970 -0.01242 0.08831 0.02345 148 7D+2 0.06453 0.05368 0.04129 -0.09487 -0.03231 149 7D-2 -0.03713 0.00147 0.10931 0.06099 -0.00095 150 8D 0 0.14166 -0.17834 0.24799 -0.16057 -0.08535 151 8D+1 0.17976 0.17223 0.09743 -0.31070 -0.09964 152 8D-1 -0.03690 -0.04194 0.03021 -0.14921 -0.04292 153 8D+2 -0.09851 0.00226 -0.09092 0.16007 0.05798 154 8D-2 0.06095 0.00819 -0.16567 -0.09250 0.00212 155 8 Cu 1S -0.00110 -0.06355 0.02801 -0.01481 0.00000 156 2S 0.01490 -0.18574 0.06067 -0.03209 0.00000 157 3S 0.12946 -0.94769 -0.19989 0.10569 -0.00001 158 4PX 0.00320 -0.00295 -0.00455 -0.00436 0.00529 159 4PY 0.00095 0.00459 0.00791 -0.00561 0.00112 160 4PZ 0.00279 -0.01310 0.00070 0.00065 -0.00080 161 5PX -0.07894 0.01614 0.06493 0.01810 -0.02101 162 5PY -0.01396 0.10437 -0.17148 0.10173 -0.00444 163 5PZ -0.05832 0.25268 0.03647 -0.02720 0.00317 164 6PX -0.30581 0.16393 -0.15374 -0.02408 -0.08158 165 6PY 0.04379 -0.45539 0.31427 -0.18842 -0.01728 166 6PZ -0.00454 0.44622 -0.26951 0.15838 0.01234 167 7D 0 0.08785 -0.03464 -0.10868 0.10927 0.08051 168 7D+1 -0.06723 -0.00215 -0.11945 -0.13272 -0.29994 169 7D-1 -0.05185 -0.10883 0.03294 -0.04742 -0.06695 170 7D+2 -0.07775 0.10059 -0.03671 0.02274 -0.05176 171 7D-2 0.07894 0.02741 -0.04201 -0.05915 0.00208 172 8D 0 -0.13650 0.06307 0.17452 -0.18021 -0.14101 173 8D+1 0.11120 0.00251 0.20363 0.22453 0.52537 174 8D-1 0.09045 0.16664 -0.05952 0.08354 0.11732 175 8D+2 0.12308 -0.13355 0.04732 -0.02746 0.09082 176 8D-2 -0.12307 -0.03288 0.06039 0.09891 -0.00400 177 9 C 1S -0.00001 -0.04276 0.00000 0.00000 0.00000 178 2S 0.00011 0.84654 0.00002 0.00003 -0.00001 179 3S -0.00032 -2.55193 -0.00002 -0.00004 0.00004 180 4PX 0.00997 -0.07018 -0.03898 -0.05897 0.00000 181 4PY 0.00144 0.28559 -0.02248 -0.00494 0.00000 182 4PZ -0.00464 -0.06459 -0.05709 0.04221 0.00000 183 5PX 0.30935 0.14555 -0.17078 -0.25840 0.00002 184 5PY 0.04343 -0.59239 -0.09855 -0.02170 0.00004 185 5PZ -0.14388 0.13404 -0.25014 0.18494 0.00001 186 10 O 1S 0.00000 0.00096 0.00000 0.00000 0.00000 187 2S -0.00002 -0.13278 -0.00001 0.00000 0.00000 188 3S 0.00006 0.44029 0.00002 0.00001 0.00001 189 4PX 0.30954 0.09062 -0.06835 -0.10340 -0.00001 190 4PY 0.04348 -0.36861 -0.03943 -0.00868 0.00001 191 4PZ -0.14394 0.08343 -0.10007 0.07401 -0.00001 192 5PX -0.53160 -0.23090 0.14221 0.21515 0.00002 193 5PY -0.07464 0.93924 0.08205 0.01806 -0.00001 194 5PZ 0.24720 -0.21254 0.20824 -0.15399 0.00001 156 157 158 159 160 V V V V V EIGENVALUES -- 0.83167 0.83985 0.83986 0.84697 0.89161 1 1 Cu 1S -0.00965 -0.00003 0.00004 -0.15352 0.00001 2 2S 0.20666 0.00007 0.00003 -0.38498 0.00003 3 3S 5.20974 0.00363 -0.00183 0.59612 0.00027 4 4PX -0.00778 0.00070 -0.00732 0.00768 0.02213 5 4PY 0.03158 0.00184 -0.00155 -0.03125 0.00390 6 4PZ -0.00715 0.00730 0.00110 0.00707 -0.00684 7 5PX 0.41909 -0.00871 0.09252 -0.24338 -0.52169 8 5PY -1.70391 -0.02407 0.01995 0.98983 -0.09199 9 5PZ 0.38557 -0.09224 -0.01394 -0.22389 0.16128 10 6PX 0.38745 -0.06017 0.62674 -0.41339 -0.40426 11 6PY -1.57450 -0.15681 0.13298 1.68217 -0.07126 12 6PZ 0.35659 -0.62534 -0.09363 -0.38037 0.12515 13 7D 0 -0.00178 -0.00417 -0.02181 -0.10549 0.00115 14 7D+1 0.00039 -0.02052 0.07788 0.02124 0.05818 15 7D-1 -0.00150 0.13598 0.03473 -0.08629 -0.01464 16 7D+2 -0.00292 -0.06251 0.06123 -0.17915 -0.03807 17 7D-2 -0.00157 -0.00573 -0.10666 -0.09380 0.09813 18 8D 0 -0.04519 0.01642 0.03246 0.19168 -0.00147 19 8D+1 0.00904 0.03626 -0.11537 -0.03858 -0.09376 20 8D-1 -0.03688 -0.21793 -0.05448 0.15680 0.02239 21 8D+2 -0.07689 0.09582 -0.09904 0.32553 0.05973 22 8D-2 -0.04019 0.00715 0.17658 0.17044 -0.15441 23 2 Cu 1S -0.05285 -0.01173 -0.02017 0.02933 -0.00462 24 2S -0.15010 -0.00720 -0.01223 0.06949 -0.00590 25 3S -1.17116 -0.14896 -0.25574 0.67430 0.64631 26 4PX -0.02716 -0.00565 -0.00248 0.00179 0.00731 27 4PY -0.00826 -0.00071 0.00277 0.01238 -0.00486 28 4PZ 0.02352 -0.00278 0.00492 -0.00638 -0.00541 29 5PX 0.27186 0.22794 0.22946 -0.04671 -0.21190 30 5PY -0.04355 0.29878 0.42538 0.02067 0.07923 31 5PZ -0.18397 -0.12709 -0.43910 0.02614 0.16149 32 6PX 0.07823 0.02059 -0.01579 0.03120 0.05084 33 6PY -0.06568 -0.05513 -0.12315 -0.08283 0.18890 34 6PZ -0.03125 0.05868 0.03221 0.01069 -0.08950 35 7D 0 -0.09288 -0.07013 -0.07073 -0.00563 0.03458 36 7D+1 0.00977 -0.06236 -0.07752 -0.13084 0.12914 37 7D-1 -0.06217 -0.02271 -0.11350 -0.07509 -0.02605 38 7D+2 -0.14122 -0.07471 -0.08707 0.01912 0.00593 39 7D-2 -0.09263 -0.00949 -0.07677 0.03600 0.01931 40 8D 0 0.17961 0.12158 0.09821 -0.00319 -0.06155 41 8D+1 -0.06512 0.12153 0.15972 0.25874 -0.25213 42 8D-1 0.07683 0.03523 0.19554 0.14659 0.04640 43 8D+2 0.26841 0.10732 0.11723 -0.05254 -0.01168 44 8D-2 0.20640 -0.00310 0.11308 -0.09084 -0.02918 45 3 Cu 1S -0.08051 -0.00036 -0.00053 0.06197 0.01329 46 2S -0.17988 -0.00018 -0.00010 0.12616 0.03156 47 3S -0.59381 -0.36684 -0.63134 -0.65550 0.21333 48 4PX -0.00970 0.00315 0.00699 -0.00239 0.00422 49 4PY -0.01158 -0.00691 -0.01104 0.00833 -0.00377 50 4PZ 0.01193 -0.00107 0.00023 -0.00163 0.00389 51 5PX 0.22790 -0.00943 -0.02723 0.14808 -0.13252 52 5PY 0.11593 0.13554 0.22783 -0.08711 0.00050 53 5PZ -0.21644 -0.03779 -0.07901 -0.07424 0.07842 54 6PX 0.13312 0.04731 0.04475 0.08300 -0.12076 55 6PY 0.18936 0.07192 0.10367 -0.02575 0.14949 56 6PZ -0.17616 -0.02773 -0.09685 -0.05106 0.04560 57 7D 0 -0.06436 -0.10085 -0.10376 -0.06854 0.03971 58 7D+1 -0.06805 0.08195 -0.01889 -0.02318 -0.01139 59 7D-1 -0.12000 -0.13806 0.02517 0.02472 -0.01287 60 7D+2 -0.11096 0.01304 -0.21927 -0.02928 -0.01577 61 7D-2 -0.01540 -0.13160 -0.12173 -0.11865 0.03998 62 8D 0 0.10031 0.17739 0.18021 0.11775 -0.06631 63 8D+1 0.12283 -0.13703 0.04917 0.06702 0.00547 64 8D-1 0.20019 0.24164 -0.05209 -0.04312 0.02674 65 8D+2 0.17267 -0.03479 0.37090 0.03245 0.03479 66 8D-2 0.01590 0.23391 0.21636 0.20583 -0.06911 67 4 Cu 1S -0.08050 -0.00036 0.00055 0.06197 -0.01116 68 2S -0.17988 -0.00019 0.00016 0.12616 -0.02648 69 3S -0.59349 -0.36457 0.63352 -0.65520 -0.17854 70 4PX 0.01644 -0.00031 0.00165 -0.00168 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0.06947 0.00092 91 3S -1.17143 0.29539 -0.00026 0.67426 -0.10537 92 4PX -0.00191 0.00112 0.00619 -0.00239 -0.00430 93 4PY -0.01498 -0.00102 0.00131 0.01349 -0.00039 94 4PZ -0.03363 0.00588 -0.00094 0.00307 -0.00097 95 5PX 0.04589 0.06758 -0.14018 -0.01073 0.08127 96 5PY 0.01701 -0.61914 -0.02851 0.01115 0.01214 97 5PZ 0.32783 -0.41789 0.02184 -0.05521 0.03322 98 6PX 0.02457 -0.02814 -0.04389 0.02181 0.05658 99 6PY -0.05144 0.14248 -0.00953 -0.08036 -0.02220 100 6PZ 0.09039 0.01387 0.00656 0.03191 -0.01786 101 7D 0 -0.07290 -0.01270 -0.00064 0.09037 -0.00352 102 7D+1 0.02431 -0.03977 0.00080 0.01495 0.07706 103 7D-1 -0.08534 0.01395 0.00911 0.09982 0.03724 104 7D+2 -0.14716 0.19642 0.02412 -0.07592 0.06113 105 7D-2 -0.07955 0.09044 -0.05424 -0.01836 -0.13230 106 8D 0 0.16093 0.06009 -0.00166 -0.18266 0.00843 107 8D+1 -0.04688 0.06700 0.00896 -0.02353 -0.15424 108 8D-1 0.21812 0.01341 -0.01517 -0.21685 -0.07485 109 8D+2 0.24592 -0.31784 -0.04440 0.13370 -0.11901 110 8D-2 0.14509 -0.14070 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73 5PX -0.07550 -0.11087 0.06337 -0.21330 -0.00135 74 5PY -0.04326 0.02081 -0.01223 -0.10757 0.00036 75 5PZ -0.06376 -0.05676 0.01937 -0.08157 0.00313 76 6PX -0.05454 0.11853 -0.01820 -0.09680 -0.00867 77 6PY -0.12203 0.25897 -0.14899 -0.11348 0.00237 78 6PZ 0.02114 -0.02858 -0.08586 -0.02940 0.01969 79 7D 0 0.01787 -0.05834 0.05795 -0.15369 -0.02013 80 7D+1 0.03105 0.10787 -0.00313 0.09935 -0.03920 81 7D-1 0.04041 -0.01937 0.10778 0.04516 -0.06905 82 7D+2 -0.04873 -0.01196 -0.03181 -0.02898 0.02753 83 7D-2 0.01246 -0.10676 0.02142 0.19111 0.02469 84 8D 0 -0.02688 0.09033 -0.09893 0.29846 0.03731 85 8D+1 -0.05502 -0.18904 -0.00074 -0.18482 0.07416 86 8D-1 -0.06478 0.02489 -0.19316 -0.07867 0.13361 87 8D+2 0.07592 0.00802 0.06680 0.07631 -0.05235 88 8D-2 -0.03149 0.18553 -0.03365 -0.35537 -0.04808 89 5 Cu 1S -0.00490 -0.03047 -0.01911 0.00753 0.00000 90 2S -0.00625 -0.09836 -0.06169 0.00967 0.00001 91 3S 0.68563 -0.50956 -0.31999 0.05708 -0.00021 92 4PX 0.00155 -0.00852 0.00243 0.00298 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-0.00001 0.00001 0.00000 2 2S 0.20586 -0.00004 -0.00006 0.00001 0.00000 3 3S 2.10524 -0.00009 -0.00054 0.00009 0.00015 4 4PX -0.00472 0.01328 -0.05778 -0.03657 -0.00667 5 4PY 0.01924 -0.01001 -0.01652 -0.01007 0.00674 6 4PZ -0.00435 -0.05865 -0.01026 -0.00475 0.03704 7 5PX 0.02545 -0.54369 2.36583 1.32917 0.24228 8 5PY -0.10422 0.40962 0.67666 0.36587 -0.24497 9 5PZ 0.02369 2.40175 0.41991 0.17282 -1.34610 10 6PX -0.23808 -0.27605 1.19881 1.10206 0.20076 11 6PY 0.96830 0.20752 0.34338 0.30323 -0.20317 12 6PZ -0.21893 1.21783 0.21252 0.14313 -1.11591 13 7D 0 0.17062 -0.30449 -0.17657 -0.07468 0.02041 14 7D+1 -0.03432 -0.21230 0.21626 0.23884 0.03344 15 7D-1 0.13951 0.09072 0.04592 -0.00323 0.34486 16 7D+2 0.28981 0.12342 -0.04065 0.18712 -0.12877 17 7D-2 0.15164 -0.02475 0.28309 -0.21656 -0.08656 18 8D 0 -0.47882 0.87556 0.50736 0.21995 -0.07255 19 8D+1 0.09631 0.61028 -0.62057 -0.68977 -0.10450 20 8D-1 -0.39149 -0.26284 -0.13216 0.00724 -0.97656 21 8D+2 -0.81330 -0.35424 0.11800 -0.53005 0.37187 22 8D-2 -0.42553 0.07172 -0.81532 0.60276 0.24564 23 2 Cu 1S -0.03186 0.03257 -0.02878 0.02494 0.02575 24 2S -0.04720 0.18727 -0.16550 0.05758 0.05942 25 3S 0.05236 1.46045 -1.29031 -0.20491 -0.21201 26 4PX -0.01103 0.01579 -0.01650 0.01091 0.01429 27 4PY -0.00821 -0.01718 0.01378 -0.00180 -0.00019 28 4PZ 0.01154 -0.00762 0.00330 -0.01087 -0.00713 29 5PX 0.19974 -0.67501 0.59548 -0.15259 -0.08580 30 5PY -0.02709 0.73825 -0.65305 -0.10402 -0.06822 31 5PZ -0.13710 0.19804 -0.17602 0.07282 0.17175 32 6PX -0.07092 -0.08745 0.10561 0.16553 0.20728 33 6PY -0.08011 -0.03929 0.05031 0.16112 0.18639 34 6PZ 0.08533 0.11340 -0.06207 -0.23058 -0.18924 35 7D 0 -0.00116 0.06145 -0.10260 0.00658 0.01309 36 7D+1 -0.04668 0.06097 -0.06730 0.03919 0.01128 37 7D-1 0.07311 -0.02450 0.06536 -0.09153 -0.04408 38 7D+2 0.08632 -0.00900 -0.00923 -0.03715 -0.08200 39 7D-2 -0.05476 0.18248 -0.11743 0.04975 0.07461 40 8D 0 0.00820 -0.18108 0.29005 -0.02009 -0.02623 41 8D+1 0.10105 -0.17705 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0.10214 -0.28384 44 8D-2 0.15040 0.05801 -0.22131 -0.04776 -0.01863 45 3 Cu 1S 0.45852 0.28348 -0.36460 0.44852 -1.25867 46 2S 0.91481 0.53208 -0.68780 0.84432 -2.36940 47 3S -0.47392 -0.45260 -0.73260 -2.09104 5.87224 48 4PX 0.00162 -0.00637 -0.00977 -0.00963 0.03452 49 4PY 0.01217 0.01166 0.00341 0.00225 -0.00221 50 4PZ -0.00617 -0.00004 0.00586 0.01169 -0.02276 51 5PX 0.02191 0.26657 0.31771 0.09160 -0.33771 52 5PY -0.76811 -0.69657 0.36990 -0.21625 0.56245 53 5PZ 0.29757 0.08687 -0.38682 -0.03812 -0.00013 54 6PX 0.02451 -0.01623 -0.17394 0.40329 0.24222 55 6PY 0.31798 0.33533 0.38055 0.69781 -1.20289 56 6PZ -0.14810 -0.12497 -0.02586 0.42129 0.66992 57 7D 0 -0.00840 0.01040 0.01256 0.02373 0.00055 58 7D+1 0.03583 -0.06062 -0.02917 -0.00574 0.00342 59 7D-1 0.05240 0.02778 -0.00634 0.01880 -0.05650 60 7D+2 0.01066 0.07019 0.02522 0.01193 -0.05634 61 7D-2 -0.04636 -0.00739 0.02105 -0.02017 0.02511 62 8D 0 0.00883 -0.03760 -0.03454 -0.08004 0.01275 63 8D+1 -0.10564 0.18821 0.09927 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162 5PY -0.80656 -0.67467 0.46356 0.54558 -0.11041 163 5PZ -0.02925 0.27346 0.41360 -0.37268 0.07502 164 6PX -0.06430 -0.07350 -0.10387 0.44046 0.72080 165 6PY 0.34161 0.35059 0.36307 -1.36961 0.42052 166 6PZ 0.05294 0.00466 -0.18429 -0.00841 -0.11947 167 7D 0 -0.00332 0.08979 0.03024 -0.04857 0.01476 168 7D+1 0.00847 0.01679 -0.00034 -0.01662 -0.01931 169 7D-1 -0.07011 0.01021 0.03340 0.03879 -0.00992 170 7D+2 0.03662 0.02976 0.00600 -0.05501 0.01223 171 7D-2 0.00484 0.01424 0.00795 -0.02025 -0.00951 172 8D 0 -0.00207 -0.29582 -0.09582 0.16418 -0.04820 173 8D+1 -0.02082 -0.05526 -0.00062 0.05034 0.05998 174 8D-1 0.19408 -0.02004 -0.10838 -0.13536 0.03304 175 8D+2 -0.13469 -0.11607 -0.00563 0.21833 -0.04798 176 8D-2 -0.02826 -0.05275 -0.01958 0.08221 0.02876 177 9 C 1S 0.05466 -0.02264 -0.05003 0.00001 0.00005 178 2S 1.00694 -0.59423 -0.69124 0.00016 0.00067 179 3S -2.72861 1.07184 4.62662 -0.00113 -0.00447 180 4PX 0.06946 -0.00131 0.05524 0.02897 0.10107 181 4PY -0.28254 0.00535 -0.22426 0.02977 0.01729 182 4PZ 0.06391 -0.00121 0.05072 0.09988 -0.03447 183 5PX 0.19570 -0.42859 0.58664 -0.19493 -0.68015 184 5PY -0.79587 1.74352 -2.38931 -0.19914 -0.11245 185 5PZ 0.18003 -0.39435 0.54047 -0.67146 0.23083 186 10 O 1S -0.04806 0.02941 -0.04943 0.00001 0.00005 187 2S 0.91816 -0.73526 1.82624 -0.00045 -0.00175 188 3S -1.25094 1.44616 -4.42810 0.00110 0.00425 189 4PX -0.00433 0.00435 0.01721 -0.01347 -0.04699 190 4PY 0.01762 -0.01770 -0.07020 -0.01379 -0.00786 191 4PZ -0.00398 0.00400 0.01588 -0.04640 0.01597 192 5PX 0.06994 -0.05637 0.23023 0.07386 0.25767 193 5PY -0.28452 0.22928 -0.93536 0.07603 0.04444 194 5PZ 0.06435 -0.05187 0.21157 0.25470 -0.08799 191 192 193 194 V V V V EIGENVALUES -- 3.27976 4.01776 4.01777 7.11753 1 1 Cu 1S -0.18173 0.00000 0.00000 -2.52494 2 2S -0.32611 0.00000 0.00000 -4.10886 3 3S 0.69621 -0.00005 0.00001 19.98675 4 4PX 0.03928 -0.01229 -0.04028 -0.00286 5 4PY -0.15978 -0.01202 -0.00663 0.01164 6 4PZ 0.03614 -0.03975 0.01446 -0.00263 7 5PX -0.93061 0.09909 0.32468 -0.16081 8 5PY 3.78547 0.09689 0.05347 0.65411 9 5PZ -0.85625 0.32043 -0.11657 -0.14796 10 6PX 0.65272 -0.49335 -1.61646 0.81426 11 6PY -2.65507 -0.48205 -0.26608 -3.31218 12 6PZ 0.60057 -1.59518 0.58035 0.74921 13 7D 0 -0.00021 -0.00858 -0.00087 -0.01700 14 7D+1 0.00004 -0.00051 0.00987 0.00342 15 7D-1 -0.00017 -0.00230 0.00218 -0.01390 16 7D+2 -0.00036 0.00488 -0.00056 -0.02888 17 7D-2 -0.00019 0.00232 0.00228 -0.01511 18 8D 0 -0.00640 0.03192 0.00603 0.12547 19 8D+1 0.00129 -0.00260 -0.04578 -0.02523 20 8D-1 -0.00524 0.02447 -0.01578 0.10262 21 8D+2 -0.01088 -0.02739 -0.00390 0.21312 22 8D-2 -0.00570 -0.00667 0.00482 0.11153 23 2 Cu 1S 0.92549 0.59891 -1.77695 -0.83603 24 2S 1.71452 1.02777 -3.04937 -1.40397 25 3S -1.14702 -1.04975 3.11481 -2.04242 26 4PX -0.02169 -0.02167 0.06187 0.02284 27 4PY -0.00309 -0.00597 0.01639 0.01565 28 4PZ 0.01735 0.01682 -0.05316 -0.02333 29 5PX -0.81323 -0.74664 0.66240 0.95222 30 5PY 0.56340 -0.50113 0.63161 -0.37779 31 5PZ 0.37305 -0.32942 -1.11606 -0.55196 32 6PX 0.42658 0.31492 -0.47586 0.20850 33 6PY -0.06943 0.00035 0.25153 -0.01121 34 6PZ -0.28805 0.08753 0.35848 -0.15007 35 7D 0 0.02717 0.08960 0.03453 0.01712 36 7D+1 0.03952 -0.00737 -0.02248 0.00442 37 7D-1 -0.00440 -0.00606 -0.02160 0.01503 38 7D+2 -0.00352 -0.02559 -0.00727 0.02487 39 7D-2 0.04507 -0.05183 0.00121 0.01496 40 8D 0 -0.10913 -0.40760 -0.16050 -0.08245 41 8D+1 -0.19735 0.01443 0.16895 0.04994 42 8D-1 0.00076 0.00299 0.15427 -0.05258 43 8D+2 0.02545 0.12072 0.03538 -0.14962 44 8D-2 -0.17158 0.24726 -0.04674 -0.08161 45 3 Cu 1S -0.48085 0.10704 -0.31759 -0.38606 46 2S -0.90979 0.17060 -0.50618 -0.68648 47 3S 0.35123 -0.20520 0.60880 -3.84681 48 4PX 0.00444 -0.00253 0.00821 -0.02436 49 4PY -0.00608 -0.00585 0.01773 -0.00105 50 4PZ -0.00081 0.00476 -0.01317 0.01850 51 5PX 0.43392 0.07093 -0.09611 1.15773 52 5PY 0.32970 0.03497 -0.04076 -0.03744 53 5PZ -0.45656 0.01321 0.11494 -0.84345 54 6PX -0.26451 0.25616 -0.09796 0.50068 55 6PY 0.14151 -0.12385 0.73211 0.82741 56 6PZ 0.13838 0.32446 -0.07010 -0.70942 57 7D 0 -0.00440 0.00171 0.01899 0.00992 58 7D+1 -0.02687 -0.00156 -0.00780 0.00721 59 7D-1 -0.02225 -0.00600 0.03074 0.02559 60 7D+2 -0.00447 -0.02038 0.04064 0.02476 61 7D-2 0.00735 -0.00238 0.00316 -0.00270 62 8D 0 0.01760 -0.00377 -0.06993 -0.03558 63 8D+1 0.11768 0.00719 0.03251 -0.01443 64 8D-1 0.08758 0.02012 -0.12503 -0.11142 65 8D+2 0.01024 0.08209 -0.15896 -0.11154 66 8D-2 -0.02785 0.00299 -0.00695 0.02387 67 4 Cu 1S -0.48086 0.22152 0.25149 -0.38606 68 2S -0.90981 0.35306 0.40083 -0.68648 69 3S 0.35123 -0.42466 -0.48212 -3.84682 70 4PX -0.00170 0.01235 0.01426 0.02693 71 4PY -0.00738 -0.00847 -0.00968 0.00981 72 4PZ 0.00012 0.00678 0.00715 0.01074 73 5PX -0.63897 -0.11775 -0.09447 -1.23508 74 5PY 0.10266 0.00139 -0.00887 -0.54384 75 5PZ -0.29432 0.00105 -0.08757 -0.48161 76 6PX 0.21408 0.01059 0.23906 -0.96621 77 6PY 0.24278 -0.45309 -0.57484 0.51696 78 6PZ 0.06601 0.36617 -0.09829 -0.48760 79 7D 0 -0.01876 -0.00842 -0.01684 0.01616 80 7D+1 0.02609 0.01070 0.00196 -0.01515 81 7D-1 -0.00781 -0.01152 -0.02307 0.01613 82 7D+2 0.01177 -0.02246 -0.01906 0.00879 83 7D-2 -0.00885 -0.02682 -0.02767 0.02443 84 8D 0 0.07922 0.03373 0.06073 -0.05566 85 8D+1 -0.11011 -0.04027 -0.00980 0.05560 86 8D-1 0.02792 0.04174 0.09513 -0.07213 87 8D+2 -0.05295 0.08386 0.07139 -0.03538 88 8D-2 0.02696 0.11125 0.11078 -0.11941 89 5 Cu 1S 0.92551 -1.83833 0.36982 -0.83603 90 2S 1.71455 -3.15469 0.63463 -1.40398 91 3S -1.14705 3.22231 -0.64823 -2.04242 92 4PX -0.00228 0.00479 -0.00231 -0.00024 93 4PY -0.00826 0.03281 -0.00689 0.02180 94 4PZ -0.02661 0.07944 -0.01578 0.02891 95 5PX -0.22971 -0.21057 -0.82258 0.20903 96 5PY 0.40805 0.94590 -0.37333 -0.17992 97 5PZ -0.94798 1.11209 -0.09292 1.13051 98 6PX 0.07243 -0.07336 0.27016 0.03057 99 6PY 0.02485 0.13273 0.02734 0.03615 100 6PZ 0.51371 -0.64799 0.09173 0.25273 101 7D 0 -0.04245 0.01279 0.02106 0.00909 102 7D+1 -0.02295 -0.01942 -0.08633 -0.00506 103 7D-1 0.03133 0.02612 -0.01457 0.01058 104 7D+2 0.02716 -0.00928 0.01559 0.03042 105 7D-2 0.01776 -0.01330 -0.06197 0.01533 106 8D 0 0.20127 -0.09133 -0.09053 -0.10887 107 8D+1 0.09715 0.08955 0.39749 0.01234 108 8D-1 -0.09857 -0.19755 0.08415 -0.09121 109 8D+2 -0.12544 0.09300 -0.07783 -0.12571 110 8D-2 -0.07445 0.06914 0.27471 -0.07056 111 6 Cu 1S -1.09085 0.00000 0.00000 -1.15646 112 2S -1.96657 -0.00001 0.00000 -1.82756 113 3S 1.81239 -0.00002 -0.00001 3.38968 114 4PX -0.00863 -0.00086 -0.00281 -0.01456 115 4PY 0.03509 -0.00084 -0.00046 0.05924 116 4PZ -0.00794 -0.00277 0.00101 -0.01340 117 5PX -0.25131 -0.00690 -0.02261 0.04536 118 5PY 1.02227 -0.00673 -0.00372 -0.18451 119 5PZ -0.23123 -0.02231 0.00812 0.04174 120 6PX 0.10910 -0.13744 -0.45032 0.14083 121 6PY -0.44381 -0.13431 -0.07414 -0.57287 122 6PZ 0.10040 -0.44441 0.16168 0.12958 123 7D 0 -0.03553 0.00055 -0.00141 0.01684 124 7D+1 0.00714 0.00238 0.00410 -0.00339 125 7D-1 -0.02906 -0.00817 0.00388 0.01377 126 7D+2 -0.06035 0.00451 0.00317 0.02860 127 7D-2 -0.03158 -0.00118 -0.00711 0.01497 128 8D 0 0.15597 -0.00534 0.00597 -0.06421 129 8D+1 -0.03136 -0.01077 -0.01495 0.01291 130 8D-1 0.12755 0.03560 -0.01654 -0.05251 131 8D+2 0.26492 -0.01844 -0.01429 -0.10906 132 8D-2 0.13863 0.00605 0.03243 -0.05707 133 7 Cu 1S 0.92548 1.23945 1.40714 -0.83603 134 2S 1.71451 2.12698 2.41474 -1.40397 135 3S -1.14699 -2.17248 -2.46653 -2.04244 136 4PX 0.02509 0.05326 0.05963 -0.03276 137 4PY 0.00681 0.00872 0.01012 0.00389 138 4PZ 0.01028 0.02137 0.02615 -0.01493 139 5PX 0.59245 1.14123 0.76307 -0.83812 140 5PY 0.86093 -0.26491 -0.15900 -0.75669 141 5PZ 0.16046 -0.18766 0.99253 -0.28123 142 6PX -0.42656 -0.39227 -0.28809 -0.22014 143 6PY -0.25000 -0.28036 -0.36017 -0.10193 144 6PZ -0.15902 0.07316 -0.27292 -0.08525 145 7D 0 0.04297 0.05893 -0.04318 0.02063 146 7D+1 -0.02214 0.04269 -0.06394 -0.00877 147 7D-1 -0.00428 0.00073 0.00613 0.01270 148 7D+2 0.02341 -0.04391 0.01070 0.02426 149 7D-2 -0.03822 0.01866 -0.00099 0.01135 150 8D 0 -0.19138 -0.29074 0.17034 -0.06619 151 8D+1 0.12015 -0.14980 0.34385 -0.01050 152 8D-1 0.01665 -0.02074 -0.03651 -0.06681 153 8D+2 -0.06859 0.23776 -0.00795 -0.16206 154 8D-2 0.15782 -0.10300 -0.02076 -0.07672 155 8 Cu 1S -0.48085 -0.32856 0.06609 -0.38606 156 2S -0.90980 -0.52367 0.10534 -0.68648 157 3S 0.35122 0.62985 -0.12673 -3.84683 158 4PX 0.00189 -0.00268 0.00093 -0.00307 159 4PY -0.00541 0.02130 -0.00420 -0.00671 160 4PZ 0.00496 0.01156 -0.00238 -0.02970 161 5PX -0.01145 0.00762 0.06215 0.16445 162 5PY 0.44828 -0.07465 0.02850 0.22701 163 5PZ 0.55169 -0.14100 0.01874 1.40520 164 6PX -0.06583 -0.10469 0.38983 -0.10824 165 6PY 0.08860 0.73527 -0.06987 0.98952 166 6PZ -0.31136 -0.16667 -0.02223 0.66910 167 7D 0 0.01299 0.03337 -0.00378 0.01239 168 7D+1 0.00282 -0.00061 -0.01080 0.00021 169 7D-1 0.02174 0.00004 -0.00253 -0.01026 170 7D+2 -0.02458 0.04195 -0.01056 0.03180 171 7D-2 -0.00755 0.01892 -0.00320 0.01246 172 8D 0 -0.06439 -0.13408 0.01568 -0.07148 173 8D+1 -0.01410 -0.00046 0.04185 -0.00845 174 8D-1 -0.08897 0.00716 0.00946 0.05047 175 8D+2 0.09780 -0.16291 0.04427 -0.12947 176 8D-2 0.02972 -0.07399 0.00504 -0.04910 177 9 C 1S 0.01170 0.00000 0.00000 -0.02366 178 2S 0.33539 0.00001 0.00000 -0.64241 179 3S -1.05620 -0.00002 0.00001 1.41468 180 4PX -0.05717 -0.10055 -0.32945 0.02903 181 4PY 0.23257 -0.09826 -0.05424 -0.11810 182 4PZ -0.05260 -0.32512 0.11828 0.02671 183 5PX -0.07672 1.05213 3.44722 -0.44396 184 5PY 0.31195 1.02817 0.56751 1.80586 185 5PZ -0.07059 3.40195 -1.23765 -0.40847 186 10 O 1S 0.00298 0.00000 0.00000 -0.00130 187 2S -0.35004 0.00000 0.00000 -0.32171 188 3S 0.95398 0.00001 -0.00001 0.93308 189 4PX -0.01281 0.04865 0.15940 -0.00837 190 4PY 0.05212 0.04754 0.02624 0.03405 191 4PZ -0.01179 0.15730 -0.05723 -0.00770 192 5PX -0.04822 -0.29120 -0.95409 0.01946 193 5PY 0.19618 -0.28456 -0.15707 -0.07916 194 5PZ -0.04437 -0.94155 0.34255 0.01790 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00245 2 2S 0.00943 0.24328 3 3S 0.06308 -0.10536 0.90269 4 4PX 0.00002 0.00299 0.00608 1.99879 5 4PY -0.00009 -0.01217 -0.02476 0.00018 1.99809 6 4PZ 0.00002 0.00275 0.00560 -0.00004 0.00017 7 5PX 0.00046 -0.01470 0.00793 0.02720 -0.00404 8 5PY -0.00188 0.05978 -0.03222 -0.00404 0.04265 9 5PZ 0.00043 -0.01353 0.00729 0.00092 -0.00372 10 6PX 0.00154 -0.00781 -0.00824 0.01482 -0.01704 11 6PY -0.00626 0.03182 0.03352 -0.01705 0.07993 12 6PZ 0.00142 -0.00721 -0.00757 0.00386 -0.01568 13 7D 0 -0.00057 0.01102 -0.03566 0.00047 0.00464 14 7D+1 0.00012 -0.00221 0.00716 -0.00265 -0.00075 15 7D-1 -0.00047 0.00901 -0.02918 -0.00075 0.00191 16 7D+2 -0.00098 0.01871 -0.06054 0.00043 0.00566 17 7D-2 -0.00051 0.00980 -0.03168 -0.00604 0.00152 18 8D 0 -0.00014 0.00325 -0.01196 0.00001 0.00180 19 8D+1 0.00003 -0.00065 0.00240 -0.00076 -0.00033 20 8D-1 -0.00012 0.00266 -0.00978 -0.00033 0.00100 21 8D+2 -0.00025 0.00552 -0.02030 -0.00020 0.00244 22 8D-2 -0.00013 0.00289 -0.01062 -0.00161 0.00093 23 2 Cu 1S -0.00341 -0.00492 0.00854 -0.00412 0.00408 24 2S -0.00662 0.06388 -0.12577 -0.04203 0.02063 25 3S -0.00849 0.04076 -0.09679 -0.03531 0.03770 26 4PX 0.00066 0.00884 0.02706 0.00093 0.00069 27 4PY 0.00008 -0.01115 -0.05384 0.00062 0.00261 28 4PZ -0.00052 -0.00200 0.00192 0.00059 -0.00074 29 5PX 0.00335 -0.02062 0.05828 0.00513 -0.00884 30 5PY -0.00299 0.03152 -0.03444 -0.00937 0.00126 31 5PZ -0.00126 0.00241 -0.02915 -0.00673 0.00232 32 6PX 0.00119 -0.00528 0.02451 -0.00368 0.00007 33 6PY -0.00066 -0.00283 -0.02121 -0.00308 -0.00511 34 6PZ -0.00061 0.00508 -0.00952 0.00505 0.00263 35 7D 0 -0.00088 -0.02330 -0.11269 0.01067 -0.00635 36 7D+1 -0.00272 -0.00377 -0.24248 0.00386 -0.00053 37 7D-1 -0.00038 0.03458 -0.01913 -0.01544 0.00847 38 7D+2 0.00062 0.00809 0.03529 0.00194 0.00483 39 7D-2 -0.00118 -0.05816 -0.16563 0.02114 -0.01810 40 8D 0 -0.00045 -0.00863 -0.03629 0.00189 -0.00164 41 8D+1 -0.00126 -0.00165 -0.07629 0.00076 0.00041 42 8D-1 -0.00044 0.01133 -0.00396 -0.00485 0.00211 43 8D+2 0.00005 0.00199 0.01196 0.00196 0.00237 44 8D-2 -0.00043 -0.02053 -0.05475 0.00504 -0.00445 45 3 Cu 1S -0.00207 -0.00272 -0.00660 -0.00305 -0.00249 46 2S -0.00427 0.11654 -0.10105 -0.03099 -0.01552 47 3S -0.01123 0.03098 -0.17681 -0.01556 -0.01604 48 4PX -0.00092 0.00959 0.04868 0.00231 -0.00070 49 4PY -0.00045 0.00312 0.04623 -0.00179 0.00174 50 4PZ 0.00087 -0.00839 -0.05500 0.00007 0.00038 51 5PX 0.00383 -0.02544 0.06576 -0.00236 0.00581 52 5PY 0.00077 0.00048 -0.00556 0.00452 -0.00506 53 5PZ -0.00315 0.01868 -0.04650 -0.00708 -0.00608 54 6PX 0.00158 0.00728 0.03493 0.00339 0.00134 55 6PY 0.00192 -0.00126 0.01593 -0.00713 -0.00593 56 6PZ -0.00196 -0.00489 -0.03242 -0.00190 0.00017 57 7D 0 0.00011 0.01645 0.01539 -0.01111 -0.00580 58 7D+1 -0.00224 -0.04776 -0.27288 0.01691 0.01038 59 7D-1 -0.00094 -0.02714 -0.13514 0.00994 -0.00253 60 7D+2 0.00079 0.02430 0.08185 -0.00379 -0.00879 61 7D-2 0.00067 0.04004 0.10002 -0.00927 0.00094 62 8D 0 -0.00004 0.00538 0.00540 -0.00485 -0.00238 63 8D+1 -0.00109 -0.01664 -0.09114 0.00350 0.00313 64 8D-1 -0.00060 -0.01053 -0.04546 0.00271 -0.00210 65 8D+2 0.00018 0.00730 0.02732 0.00050 -0.00305 66 8D-2 0.00028 0.01418 0.03400 -0.00204 0.00185 67 4 Cu 1S -0.00207 -0.00272 -0.00660 0.00458 -0.00088 68 2S -0.00427 0.11654 -0.10108 0.04152 -0.00017 69 3S -0.01123 0.03099 -0.17678 0.02508 -0.00744 70 4PX 0.00123 -0.01199 -0.07642 0.00117 0.00055 71 4PY 0.00001 -0.00145 0.01975 0.00185 0.00283 72 4PZ 0.00054 -0.00512 -0.03608 -0.00033 0.00008 73 5PX -0.00454 0.02732 -0.06838 0.00574 -0.00321 74 5PY -0.00100 0.01165 -0.03396 -0.00167 -0.00864 75 5PZ -0.00189 0.01070 -0.02621 0.00689 -0.00151 76 6PX -0.00270 -0.00725 -0.04600 0.00056 0.00150 77 6PY 0.00102 -0.00433 -0.00121 0.01159 -0.00181 78 6PZ -0.00131 -0.00269 -0.02018 0.00025 0.00051 79 7D 0 -0.00098 -0.00796 -0.11974 -0.00131 -0.00101 80 7D+1 0.00180 0.04162 0.22763 0.02136 0.00075 81 7D-1 0.00002 0.00043 -0.00865 0.00205 -0.00444 82 7D+2 0.00165 0.06037 0.20830 0.02213 0.00062 83 7D-2 0.00027 -0.00655 0.00732 0.00167 -0.00949 84 8D 0 -0.00059 -0.00325 -0.03979 0.00134 -0.00018 85 8D+1 0.00093 0.01495 0.07618 0.00551 0.00002 86 8D-1 -0.00010 -0.00058 -0.00301 0.00079 -0.00212 87 8D+2 0.00066 0.02060 0.07006 0.00452 0.00037 88 8D-2 -0.00001 -0.00352 0.00198 0.00036 -0.00469 89 5 Cu 1S -0.00341 -0.00492 0.00853 -0.00142 0.00336 90 2S -0.00661 0.06388 -0.12578 -0.01007 0.01212 91 3S -0.00849 0.04078 -0.09684 -0.01280 0.03169 92 4PX 0.00007 0.00356 0.01510 0.00202 -0.00009 93 4PY 0.00024 -0.00974 -0.05065 -0.00011 0.00294 94 4PZ 0.00080 0.00994 0.02899 -0.00037 0.00063 95 5PX 0.00109 -0.00949 0.01520 -0.00785 -0.00269 96 5PY -0.00239 0.02856 -0.02298 -0.00279 -0.00121 97 5PZ 0.00385 -0.02278 0.06837 0.00437 -0.00673 98 6PX 0.00030 -0.00011 0.00783 0.00114 0.00147 99 6PY -0.00043 -0.00420 -0.01677 0.00087 -0.00688 100 6PZ 0.00140 -0.00663 0.02826 -0.00079 -0.00190 101 7D 0 0.00260 0.02523 0.23653 -0.00404 0.00650 102 7D+1 0.00096 0.02024 0.10459 0.00140 0.00531 103 7D-1 -0.00009 -0.06369 -0.07182 0.00934 -0.01333 104 7D+2 -0.00141 0.00396 -0.14843 0.00373 0.00292 105 7D-2 -0.00067 -0.00901 -0.08060 -0.00621 -0.00296 106 8D 0 0.00101 0.00855 0.07577 -0.00158 0.00194 107 8D+1 0.00040 0.00719 0.03380 0.00275 0.00180 108 8D-1 0.00013 -0.02220 -0.02564 0.00307 -0.00311 109 8D+2 -0.00090 0.00023 -0.04587 0.00164 0.00170 110 8D-2 -0.00039 -0.00365 -0.02550 -0.00274 -0.00062 111 6 Cu 1S -0.00469 -0.00645 0.00727 0.00152 -0.00620 112 2S -0.00389 0.14145 -0.16021 0.01153 -0.04689 113 3S 0.00305 0.03470 -0.16437 0.01567 -0.06371 114 4PX -0.00059 -0.00445 -0.01320 0.00142 0.00001 115 4PY 0.00242 0.01808 0.05367 0.00001 0.00137 116 4PZ -0.00055 -0.00409 -0.01214 0.00000 0.00001 117 5PX -0.00020 0.00500 -0.00455 -0.00598 -0.00465 118 5PY 0.00081 -0.02035 0.01855 -0.00465 0.01179 119 5PZ -0.00018 0.00460 -0.00420 0.00105 -0.00428 120 6PX -0.00004 -0.00154 -0.00645 0.00981 0.00328 121 6PY 0.00017 0.00627 0.02623 0.00328 -0.00272 122 6PZ -0.00004 -0.00142 -0.00594 -0.00074 0.00302 123 7D 0 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7D+1 0.00276 0.06855 0.00769 -0.03094 0.14396 15 7D-1 -0.00368 0.00768 0.00735 -0.01483 0.01773 16 7D+2 -0.00228 -0.00182 0.02474 0.03061 0.01845 17 7D-2 -0.00075 0.02827 0.01826 0.00769 -0.00565 18 8D 0 0.00097 -0.00874 -0.00332 -0.02041 -0.02021 19 8D+1 0.00075 0.02200 0.00251 -0.00973 0.05221 20 8D-1 -0.00093 0.00251 0.00224 -0.00531 0.00688 21 8D+2 -0.00088 -0.00030 0.00801 0.00988 0.00706 22 8D-2 -0.00034 0.00846 0.00571 0.00252 0.00037 23 2 Cu 1S 0.00139 -0.00115 -0.00056 0.00108 -0.00122 24 2S 0.02275 0.10076 -0.05963 -0.05039 -0.04932 25 3S 0.01080 -0.00646 0.07535 -0.02603 -0.17070 26 4PX 0.00055 0.00355 -0.00516 -0.00552 0.02615 27 4PY -0.00068 -0.00833 -0.00769 0.00658 -0.00587 28 4PZ 0.00193 -0.00422 0.00422 -0.00533 -0.02354 29 5PX -0.00695 0.01257 -0.03202 0.01338 0.01894 30 5PY 0.00272 0.00495 0.01148 -0.00308 -0.03574 31 5PZ -0.00505 -0.00174 0.02436 0.00429 -0.00231 32 6PX 0.00377 0.02190 -0.01928 -0.00919 -0.03040 33 6PY 0.00496 0.01391 0.00018 -0.01086 -0.03497 34 6PZ -0.00338 -0.02275 0.01377 0.01014 0.00386 35 7D 0 -0.00441 -0.04109 0.05832 0.02183 0.09260 36 7D+1 0.00189 -0.04905 0.04041 -0.02222 0.05879 37 7D-1 -0.00061 0.07555 -0.01338 0.01978 0.10255 38 7D+2 0.00327 -0.01617 -0.02034 -0.04303 -0.04217 39 7D-2 -0.01313 -0.08981 0.11079 0.05105 -0.04752 40 8D 0 -0.00217 -0.01284 0.01894 0.00809 0.03198 41 8D+1 0.00194 -0.01852 0.01285 -0.00578 0.02160 42 8D-1 -0.00155 0.02434 -0.00388 0.00692 0.03436 43 8D+2 0.00163 -0.00461 -0.00679 -0.01535 -0.01456 44 8D-2 -0.00351 -0.02928 0.03518 0.01666 -0.01420 45 3 Cu 1S 0.00328 -0.00444 0.00245 0.00229 -0.01015 46 2S 0.02933 0.07494 0.02143 -0.06434 -0.09005 47 3S 0.01809 -0.01756 -0.06188 0.03834 -0.09065 48 4PX -0.00038 -0.00223 0.00082 -0.00881 0.00989 49 4PY 0.00119 0.00917 -0.00883 -0.00877 -0.02323 50 4PZ 0.00121 -0.01222 -0.00258 -0.00354 -0.03814 51 5PX -0.00761 0.02367 -0.01779 -0.00699 0.01107 52 5PY -0.00513 -0.01033 0.03480 -0.00474 -0.00671 53 5PZ -0.00168 -0.01004 0.00079 0.01157 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0.01723 74 5PY -0.00083 0.00128 0.04338 -0.00401 -0.01268 75 5PZ -0.00619 0.00644 -0.00009 0.00731 0.01538 76 6PX 0.00143 0.00722 -0.00379 0.00386 -0.00951 77 6PY 0.00496 -0.01309 -0.02890 -0.00242 0.06335 78 6PZ -0.00304 0.00494 0.00167 0.00149 0.01461 79 7D 0 -0.01007 -0.00792 0.02228 0.09944 -0.22195 80 7D+1 -0.00097 -0.13715 0.00577 0.05245 0.01407 81 7D-1 0.00000 -0.02345 0.02877 0.00344 -0.08039 82 7D+2 0.01543 -0.10771 0.02077 -0.11332 0.04649 83 7D-2 0.00070 -0.03330 0.04831 -0.00828 0.00327 84 8D 0 -0.00443 -0.00212 0.00739 0.03324 -0.07556 85 8D+1 -0.00302 -0.04586 0.00151 0.01725 0.00667 86 8D-1 -0.00030 -0.00715 0.00942 0.00121 -0.02748 87 8D+2 0.00500 -0.03526 0.00612 -0.03726 0.01661 88 8D-2 0.00017 -0.01028 0.01597 -0.00231 0.00128 89 5 Cu 1S -0.00471 -0.00004 -0.00085 -0.00144 -0.00007 90 2S -0.04961 0.02630 -0.03982 0.11818 0.01732 91 3S -0.04020 -0.01687 0.07814 -0.00238 -0.05012 92 4PX -0.00035 -0.00620 0.00021 0.00381 -0.00541 93 4PY 0.00053 -0.00040 -0.01054 -0.00799 -0.00435 94 4PZ 0.00051 0.00296 -0.00397 0.00727 0.01638 95 5PX 0.00451 0.01366 -0.00450 -0.00163 -0.00034 96 5PY -0.00740 0.00259 0.00470 0.00559 -0.01006 97 5PZ 0.01040 0.00828 -0.04130 0.00997 0.00917 98 6PX 0.00006 -0.00048 -0.00301 -0.00003 -0.04081 99 6PY -0.00590 0.00336 0.00024 0.02411 -0.00697 100 6PZ -0.00643 0.00888 -0.01801 0.03244 0.01438 101 7D 0 -0.00997 0.03581 -0.05595 0.06456 0.02418 102 7D+1 -0.00998 -0.03288 -0.04794 0.05324 -0.16438 103 7D-1 0.02863 -0.05209 0.06919 -0.11243 -0.09549 104 7D+2 0.00094 -0.04068 0.02741 -0.01021 -0.02530 105 7D-2 0.00669 0.04158 0.03884 -0.03420 -0.02823 106 8D 0 -0.00127 0.01222 -0.01722 0.02370 0.00764 107 8D+1 -0.00259 -0.01198 -0.01545 0.01811 -0.05537 108 8D-1 0.00736 -0.01690 0.02186 -0.03532 -0.03097 109 8D+2 -0.00005 -0.01346 0.00865 -0.00402 -0.00909 110 8D-2 0.00181 0.01343 0.01240 -0.01126 -0.00929 111 6 Cu 1S 0.00140 -0.00016 0.00063 -0.00014 0.00421 112 2S 0.01061 -0.04260 0.17331 -0.03920 -0.05270 113 3S 0.01441 0.01581 -0.06436 0.01457 0.02327 114 4PX 0.00000 -0.00330 -0.00164 0.00037 0.01536 115 4PY 0.00001 -0.00164 0.00297 -0.00151 -0.00052 116 4PZ 0.00142 0.00037 -0.00151 -0.00336 0.00012 117 5PX 0.00105 0.01908 -0.00811 0.00183 -0.00622 118 5PY -0.00428 -0.00811 0.05007 -0.00746 -0.01121 119 5PZ -0.00615 0.00183 -0.00746 0.01877 0.00254 120 6PX -0.00074 -0.01129 -0.00997 0.00226 0.01852 121 6PY 0.00302 -0.00997 0.02682 -0.00917 -0.00429 122 6PZ 0.00994 0.00225 -0.00917 -0.01167 0.00096 123 7D 0 -0.00638 0.01487 -0.11864 0.02127 -0.02834 124 7D+1 -0.00148 0.04046 0.03435 -0.00510 0.15871 125 7D-1 0.00895 0.03434 -0.10600 -0.04641 0.05050 126 7D+2 -0.00830 0.07945 -0.17979 0.07323 0.07162 127 7D-2 -0.00417 -0.02071 -0.11030 0.03434 0.06826 128 8D 0 -0.00212 0.00450 -0.03830 0.00683 -0.01073 129 8D+1 -0.00075 0.01408 0.01133 -0.00160 0.05621 130 8D-1 0.00466 0.01133 -0.03446 -0.01659 0.01726 131 8D+2 -0.00272 0.02637 -0.05758 0.02427 0.02418 132 8D-2 -0.00133 -0.00784 -0.03576 0.01133 0.02320 133 7 Cu 1S 0.00041 0.00153 0.00001 0.00067 0.00155 134 2S 0.01110 -0.07862 -0.09759 -0.02323 0.11104 135 3S 0.00260 -0.03159 0.07003 -0.02221 0.11978 136 4PX -0.00004 -0.00241 0.00846 0.00092 0.01288 137 4PY -0.00051 0.01223 -0.00020 0.00463 -0.00100 138 4PZ 0.00210 0.00047 0.00297 -0.00687 0.00969 139 5PX 0.00312 -0.00291 0.03253 -0.01085 -0.00230 140 5PY 0.00190 -0.01152 0.02238 -0.00619 0.02599 141 5PZ -0.00794 -0.00566 0.01326 0.00890 -0.00236 142 6PX -0.00412 0.02326 0.03217 0.00696 -0.06902 143 6PY 0.00215 -0.00740 0.00649 -0.00416 0.01954 144 6PZ -0.00063 0.01164 0.01332 0.00245 -0.01315 145 7D 0 -0.00044 0.02284 0.08708 -0.00253 -0.13864 146 7D+1 -0.00092 0.00307 -0.01322 0.02193 0.00973 147 7D-1 -0.00758 -0.04418 -0.01351 0.06288 -0.07325 148 7D+2 -0.00289 0.04705 0.08921 -0.00736 -0.04834 149 7D-2 0.00617 -0.04019 -0.11727 -0.03755 -0.00399 150 8D 0 -0.00063 0.00855 0.02856 0.00040 -0.04889 151 8D+1 -0.00151 -0.00110 -0.00498 0.00726 0.00593 152 8D-1 -0.00422 -0.01501 -0.00432 0.02089 -0.02531 153 8D+2 -0.00023 0.01437 0.02787 -0.00327 -0.01578 154 8D-2 0.00198 -0.01439 -0.03802 -0.01297 -0.00148 155 8 Cu 1S -0.00389 -0.00112 0.00157 -0.00521 -0.00044 156 2S -0.03882 0.00557 0.03988 0.09267 -0.01731 157 3S -0.02009 0.01078 -0.06944 -0.02589 0.01244 158 4PX 0.00060 -0.01352 -0.00106 -0.00056 -0.04866 159 4PY -0.00204 0.00054 -0.00523 0.01536 -0.02336 160 4PZ 0.00252 0.00168 0.00478 0.00415 0.00469 161 5PX -0.00002 0.00698 -0.00826 0.00518 -0.01035 162 5PY 0.00821 -0.00683 0.03252 -0.00585 -0.01262 163 5PZ 0.00196 0.00719 -0.01531 0.03055 0.00789 164 6PX 0.00297 -0.00237 0.00447 -0.00622 -0.05910 165 6PY -0.00755 0.00596 -0.01094 0.02483 -0.00302 166 6PZ 0.00597 -0.00412 0.01493 -0.00686 -0.00186 167 7D 0 -0.01384 0.02543 0.11101 0.08742 0.07650 168 7D+1 -0.00096 -0.12807 -0.01789 0.02371 -0.35235 169 7D-1 -0.02495 -0.01321 0.05832 0.11442 -0.04567 170 7D+2 0.00529 -0.00186 0.03246 -0.02811 -0.03767 171 7D-2 -0.00259 -0.07125 0.00884 0.01585 -0.11408 172 8D 0 -0.00171 0.00852 0.03608 0.02874 0.02555 173 8D+1 -0.00024 -0.04239 -0.00588 0.00783 -0.11833 174 8D-1 -0.00639 -0.00416 0.01884 0.03840 -0.01498 175 8D+2 0.00115 -0.00053 0.01011 -0.01027 -0.01249 176 8D-2 -0.00101 -0.02376 0.00252 0.00494 -0.03709 177 9 C 1S 0.00299 0.00715 -0.02907 0.00657 -0.01686 178 2S -0.00676 -0.01265 0.05145 -0.01164 0.03603 179 3S -0.00856 -0.02014 0.08196 -0.01852 0.01330 180 4PX 0.00311 0.04402 0.03420 -0.00775 -0.02812 181 4PY -0.01265 0.03420 -0.08670 0.03147 -0.00725 182 4PZ -0.02126 -0.00774 0.03146 0.04530 0.00167 183 5PX 0.00057 0.01741 -0.00768 0.00173 -0.00459 184 5PY -0.00229 -0.00767 0.04671 -0.00706 0.00768 185 5PZ -0.00653 0.00173 -0.00706 0.01711 -0.00172 186 10 O 1S -0.00040 -0.00296 0.01202 -0.00272 -0.00215 187 2S 0.00067 0.00804 -0.03272 0.00740 0.00410 188 3S 0.00216 0.01489 -0.06056 0.01369 0.00011 189 4PX -0.00215 -0.06330 -0.04868 0.01102 0.06332 190 4PY 0.00875 -0.04869 0.12278 -0.04480 0.03990 191 4PZ 0.01995 0.01101 -0.04479 -0.06514 -0.00906 192 5PX -0.00127 -0.04213 -0.01668 0.00378 0.03511 193 5PY 0.00518 -0.01668 0.02163 -0.01535 0.01501 194 5PZ 0.01510 0.00377 -0.01535 -0.04276 -0.00342 11 12 13 14 15 11 6PY 0.51808 12 6PZ -0.04165 0.34327 13 7D 0 0.00065 -0.10329 1.51359 14 7D+1 0.01774 -0.04416 0.00054 1.50065 15 7D-1 0.01558 -0.08826 0.01050 0.00229 1.47115 16 7D+2 0.08368 0.06423 0.00765 -0.01325 0.01817 17 7D-2 0.03648 0.01776 -0.00069 0.01495 0.01224 18 8D 0 -0.00283 -0.03795 0.48630 -0.00005 0.00243 19 8D+1 0.00688 -0.01677 -0.00019 0.48339 0.00036 20 8D-1 0.00370 -0.02997 0.00341 0.00090 0.47700 21 8D+2 0.02542 0.02427 0.00192 -0.00278 0.00468 22 8D-2 0.01118 0.00689 0.00039 0.00243 0.00290 23 2 Cu 1S -0.00043 0.00108 0.00030 0.00198 -0.00033 24 2S -0.11246 0.08247 -0.01487 0.00578 0.02475 25 3S 0.12720 0.07462 -0.05007 -0.04641 0.06332 26 4PX -0.04313 -0.00831 0.00210 -0.01071 0.01781 27 4PY 0.02105 -0.00784 0.00730 0.01055 0.00158 28 4PZ 0.01979 0.00056 0.00784 -0.00381 -0.00529 29 5PX -0.02413 -0.00705 -0.00903 0.04316 -0.05770 30 5PY 0.02669 0.01401 -0.02599 -0.02376 0.02215 31 5PZ 0.00543 -0.00435 -0.03080 -0.00320 0.01827 32 6PX -0.04921 0.00966 -0.00094 0.00750 0.02146 33 6PY -0.02291 0.01713 -0.01062 0.01560 0.03148 34 6PZ 0.02769 -0.05863 0.01836 -0.02228 -0.01533 35 7D 0 0.15455 0.05283 0.00366 -0.03717 0.02325 36 7D+1 -0.09963 -0.07976 -0.02431 0.01488 0.01107 37 7D-1 -0.03496 0.00388 0.02023 -0.00858 0.00303 38 7D+2 0.08477 -0.12806 -0.00166 -0.00989 -0.04258 39 7D-2 0.18084 -0.08593 0.00483 -0.02720 -0.01046 40 8D 0 0.05150 0.01698 -0.00259 -0.00791 0.00578 41 8D+1 -0.03168 -0.02891 -0.00332 0.00365 0.00371 42 8D-1 -0.00772 -0.00012 0.00257 0.00143 -0.00020 43 8D+2 0.03015 -0.04343 0.00260 -0.00263 -0.00822 44 8D-2 0.05764 -0.02870 0.00087 -0.00573 -0.00587 45 3 Cu 1S -0.00439 0.00932 0.00079 0.00145 -0.00172 46 2S 0.02445 0.05675 0.01282 -0.02635 -0.06634 47 3S -0.11614 0.11468 0.04722 -0.10038 -0.13056 48 4PX 0.01613 -0.05422 0.01265 -0.01554 -0.00962 49 4PY 0.04031 -0.02143 0.00236 -0.00937 0.00158 50 4PZ -0.05063 -0.00534 0.00654 0.01240 0.00510 51 5PX -0.01820 -0.01133 -0.05090 0.05604 0.03072 52 5PY 0.04513 -0.01926 -0.00913 0.02498 0.01409 53 5PZ -0.01076 0.00206 -0.01641 -0.04273 -0.02182 54 6PX 0.03408 -0.04618 0.01632 -0.01672 -0.02552 55 6PY -0.06778 0.02724 -0.00763 0.00922 0.04084 56 6PZ -0.02188 -0.03633 0.02328 -0.00042 0.00578 57 7D 0 0.14769 0.19795 0.03114 -0.00447 -0.00574 58 7D+1 0.03876 -0.17267 -0.00323 -0.02435 -0.01081 59 7D-1 0.14225 -0.02600 -0.00292 -0.01518 0.00573 60 7D+2 0.04806 -0.15801 -0.01724 -0.00397 0.03060 61 7D-2 -0.04860 -0.11586 -0.02404 0.02094 -0.01783 62 8D 0 0.04799 0.06595 0.00271 0.00092 -0.00033 63 8D+1 0.01313 -0.05957 0.00063 -0.00675 -0.00229 64 8D-1 0.04810 -0.00908 -0.00073 -0.00349 0.00275 65 8D+2 0.01477 -0.05298 -0.00176 0.00098 0.00723 66 8D-2 -0.01832 -0.03811 -0.00393 0.00588 -0.00370 67 4 Cu 1S 0.00056 0.00578 0.00117 -0.00015 -0.00113 68 2S 0.06143 0.03033 -0.00747 0.04488 -0.02878 69 3S -0.06362 0.07715 -0.01398 0.11901 -0.03853 70 4PX -0.03336 0.04644 0.00097 -0.02028 -0.00125 71 4PY 0.03618 -0.00466 -0.00260 -0.00052 0.00261 72 4PZ -0.02538 -0.03326 0.01134 0.00219 -0.00044 73 5PX 0.00103 0.01377 0.00449 0.07231 0.00226 74 5PY 0.04770 -0.01287 0.01038 -0.00121 0.00456 75 5PZ -0.00683 -0.00662 -0.03593 -0.00565 0.00122 76 6PX -0.01561 0.02389 0.00273 -0.01667 0.00191 77 6PY -0.05840 0.02785 0.00051 -0.02825 0.02056 78 6PZ -0.00702 -0.05217 0.02039 0.01791 0.00618 79 7D 0 0.07291 0.13998 0.01094 0.03103 0.00015 80 7D+1 -0.02892 0.29776 0.02975 0.00552 -0.00590 81 7D-1 0.07606 0.08011 0.00021 -0.00263 -0.00956 82 7D+2 0.00120 -0.14736 -0.01273 -0.02527 -0.00192 83 7D-2 0.10823 -0.01763 0.00060 -0.00120 0.02863 84 8D 0 0.02249 0.04618 0.00071 0.00378 0.00025 85 8D+1 -0.00925 0.10036 0.00404 -0.00162 -0.00196 86 8D-1 0.02513 0.02747 -0.00041 -0.00207 -0.00108 87 8D+2 -0.00194 -0.04860 -0.00026 -0.00608 -0.00094 88 8D-2 0.03680 -0.00631 0.00076 -0.00107 0.00637 89 5 Cu 1S -0.00074 -0.00152 -0.00240 -0.00069 0.00010 90 2S -0.13032 -0.06811 0.00892 0.01163 -0.04564 91 3S 0.09503 -0.19834 0.08891 0.04991 -0.11491 92 4PX -0.01149 0.00638 0.00897 -0.01172 -0.00604 93 4PY 0.01446 0.00382 -0.00911 -0.00666 -0.00110 94 4PZ -0.04343 0.03872 0.02044 0.01001 -0.01732 95 5PX -0.00785 0.01227 -0.03195 0.03626 0.02324 96 5PY 0.01688 -0.03758 0.03098 0.02425 -0.02352 97 5PZ -0.02287 0.02473 -0.08476 -0.03755 0.05838 98 6PX -0.00972 0.01053 0.00461 -0.01833 0.00241 99 6PY -0.04019 -0.04015 -0.00190 0.00698 -0.06133 100 6PZ -0.05827 -0.03097 -0.00467 0.00826 -0.03648 101 7D 0 0.07703 -0.05787 -0.00354 -0.02455 0.05482 102 7D+1 -0.08481 0.01178 -0.02222 0.03482 0.02150 103 7D-1 0.22213 -0.07005 0.02671 0.01529 0.02594 104 7D+2 0.08592 0.10577 0.01389 0.01419 0.02184 105 7D-2 0.07455 0.03654 0.01626 -0.01206 0.01112 106 8D 0 0.02630 -0.02181 -0.00082 -0.00399 0.01210 107 8D+1 -0.02790 0.00285 -0.00317 0.00288 0.00378 108 8D-1 0.06999 -0.02263 0.00610 0.00184 0.00697 109 8D+2 0.03229 0.03702 0.00180 0.00063 0.00343 110 8D-2 0.02586 0.01307 0.00192 0.00004 0.00350 111 6 Cu 1S -0.01712 0.00387 0.00165 -0.00033 0.00135 112 2S 0.21432 -0.04847 -0.00434 0.00087 -0.00355 113 3S -0.09465 0.02142 -0.04728 0.00950 -0.03869 114 4PX -0.00053 0.00012 0.00336 0.00126 0.00402 115 4PY 0.01736 -0.00048 -0.01131 0.00402 -0.01350 116 4PZ -0.00048 0.01534 0.01013 0.00359 -0.01187 117 5PX -0.01120 0.00253 -0.01509 0.00474 -0.01233 118 5PY 0.03660 -0.01030 0.04408 -0.01232 0.04734 119 5PZ -0.01032 -0.00663 -0.03386 -0.01037 0.02219 120 6PX -0.00430 0.00097 0.00200 -0.01570 -0.00626 121 6PY 0.03491 -0.00395 0.01101 -0.00626 0.01321 122 6PZ -0.00394 0.01835 -0.00264 -0.00071 0.02499 123 7D 0 -0.16792 -0.10507 -0.00743 0.01128 -0.04092 124 7D+1 0.05051 -0.07120 0.00941 -0.01386 -0.02119 125 7D-1 -0.10826 -0.03733 -0.02745 -0.01380 0.04013 126 7D+2 -0.18526 0.13349 -0.00300 0.01074 -0.00958 127 7D-2 -0.09372 0.05050 -0.00052 -0.01520 -0.01173 128 8D 0 -0.05631 -0.03763 -0.00261 0.00333 -0.01234 129 8D+1 0.01726 -0.02493 0.00233 -0.00390 -0.00596 130 8D-1 -0.03586 -0.01397 -0.00515 -0.00202 0.00686 131 8D+2 -0.06036 0.04603 -0.00346 0.00275 -0.00179 132 8D-2 -0.03053 0.01726 -0.00072 -0.00490 -0.00305 133 7 Cu 1S 0.00016 0.00066 0.00110 -0.00109 -0.00059 134 2S -0.07861 0.05828 -0.00882 -0.01444 0.00880 135 3S 0.18865 0.03075 -0.06061 0.00088 0.03385 136 4PX 0.04340 0.00447 -0.00220 0.00189 -0.01293 137 4PY 0.04099 -0.00630 0.01106 -0.00505 -0.00473 138 4PZ 0.01331 -0.00609 0.00391 0.01077 0.00591 139 5PX 0.01218 -0.00074 0.00020 0.00896 0.03717 140 5PY 0.04843 0.00533 -0.03184 0.00223 0.02903 141 5PZ -0.00078 -0.00480 -0.02316 -0.03035 -0.01002 142 6PX 0.03654 -0.01514 -0.00182 0.02364 -0.01498 143 6PY 0.00850 0.00241 -0.00152 -0.01370 0.00702 144 6PZ 0.00991 -0.05143 0.00533 0.02264 0.00923 145 7D 0 0.04233 0.03634 -0.01662 0.01132 0.03037 146 7D+1 0.11825 0.12182 0.00264 0.01535 0.02957 147 7D-1 0.01803 0.06095 0.01444 0.02961 0.02215 148 7D+2 0.22922 -0.12832 -0.01101 0.02783 -0.02072 149 7D-2 -0.04814 -0.01665 0.00518 0.00049 -0.01390 150 8D 0 0.01427 0.01098 -0.00503 0.00067 0.00783 151 8D+1 0.03766 0.04217 -0.00262 0.00249 0.00701 152 8D-1 0.00779 0.02010 0.00170 0.00281 0.00101 153 8D+2 0.07473 -0.04256 -0.00187 0.00855 -0.00558 154 8D-2 -0.01201 -0.00624 0.00264 -0.00020 -0.00053 155 8 Cu 1S -0.00697 -0.01266 -0.00273 -0.00114 0.00223 156 2S 0.00500 -0.10768 -0.01662 -0.01627 0.08590 157 3S -0.14360 -0.11871 0.02544 -0.03042 0.21704 158 4PX -0.01582 0.01526 0.00224 -0.01282 0.00165 159 4PY 0.05299 -0.00432 0.01442 0.00067 0.00297 160 4PZ 0.04559 0.04052 0.01285 0.00047 0.02495 161 5PX -0.01482 0.00480 -0.01291 0.04169 -0.00400 162 5PY 0.04734 0.00272 -0.02846 0.00522 -0.02950 163 5PZ -0.01186 0.02130 -0.05133 0.00135 -0.09810 164 6PX 0.00968 0.01592 0.00331 -0.02972 0.01313 165 6PY -0.06601 -0.02919 0.01479 0.00854 -0.05866 166 6PZ 0.05482 0.00499 -0.00611 -0.00092 0.03447 167 7D 0 0.02461 -0.11454 0.01207 0.00001 -0.03561 168 7D+1 -0.08870 0.01081 0.00038 0.02885 -0.00433 169 7D-1 -0.07762 0.01365 -0.04084 -0.00452 -0.01153 170 7D+2 0.17783 0.08438 0.02791 0.00053 -0.01195 171 7D-2 0.04791 0.05461 -0.00286 0.03115 0.00031 172 8D 0 0.00762 -0.03995 0.00071 0.00074 -0.00859 173 8D+1 -0.02919 0.00292 0.00132 0.00232 -0.00111 174 8D-1 -0.02855 0.00421 -0.01150 -0.00197 -0.00364 175 8D+2 0.05864 0.03049 0.00586 0.00026 -0.00380 176 8D-2 0.01543 0.01910 -0.00065 0.00484 -0.00102 177 9 C 1S 0.06859 -0.01552 -0.00882 0.00177 -0.00721 178 2S -0.14658 0.03316 0.01581 -0.00318 0.01294 179 3S -0.05418 0.01227 0.06263 -0.01260 0.05123 180 4PX -0.00724 0.00162 -0.01059 0.03267 0.00686 181 4PY -0.00040 -0.00667 0.00082 0.00686 -0.00457 182 4PZ -0.00672 -0.02835 -0.00626 -0.00089 -0.04518 183 5PX 0.00767 -0.00174 -0.00690 0.02492 0.00625 184 5PY -0.03395 0.00707 -0.00567 0.00625 -0.00778 185 5PZ 0.00705 -0.00429 -0.00522 -0.00194 -0.03110 186 10 O 1S 0.00873 -0.00198 0.00290 -0.00058 0.00237 187 2S -0.01666 0.00377 -0.00599 0.00121 -0.00490 188 3S -0.00046 0.00010 -0.02431 0.00489 -0.01988 189 4PX 0.03991 -0.00903 0.01676 -0.04538 -0.00796 190 4PY -0.08917 0.03671 -0.01560 -0.00795 -0.00124 191 4PZ 0.03676 0.06481 0.00313 -0.00402 0.07704 192 5PX 0.01502 -0.00340 0.01237 -0.03309 -0.00569 193 5PY -0.02227 0.01381 -0.01264 -0.00569 -0.00149 194 5PZ 0.01384 0.03567 0.00164 -0.00347 0.05765 16 17 18 19 20 16 7D+2 1.50812 17 7D-2 0.02199 1.48534 18 8D 0 0.00254 0.00014 0.15649 19 8D+1 -0.00306 0.00360 -0.00014 0.15596 20 8D-1 0.00414 0.00294 0.00079 0.00017 0.15492 21 8D+2 0.48605 0.00570 0.00065 -0.00050 0.00095 22 8D-2 0.00543 0.47981 0.00025 0.00038 0.00061 23 2 Cu 1S -0.00125 0.00078 0.00037 0.00052 -0.00008 24 2S 0.00206 -0.03850 -0.00488 -0.00009 0.00936 25 3S 0.03306 -0.11959 -0.01728 -0.01761 0.02216 26 4PX 0.00781 -0.01534 0.00133 -0.00079 0.00419 27 4PY -0.00699 0.00715 0.00062 0.00213 0.00067 28 4PZ -0.01470 0.00744 0.00323 -0.00253 -0.00109 29 5PX -0.03810 0.06005 -0.00247 0.01421 -0.01915 30 5PY 0.03235 -0.03757 -0.00858 -0.00794 0.00761 31 5PZ 0.04619 -0.01602 -0.00998 -0.00102 0.00582 32 6PX -0.00845 -0.01944 0.00004 0.00198 0.00777 33 6PY -0.00584 -0.03839 -0.00335 0.00497 0.01119 34 6PZ -0.00746 0.03119 0.00657 -0.00714 -0.00581 35 7D 0 -0.01502 0.01716 0.00041 -0.00818 0.00610 36 7D+1 0.01299 -0.03800 -0.00493 0.00307 0.00588 37 7D-1 -0.01509 0.00713 0.00294 0.00017 -0.00160 38 7D+2 0.02851 0.03109 0.00104 -0.00257 -0.00983 39 7D-2 0.01863 -0.01073 0.00301 -0.00502 -0.00404 40 8D 0 -0.00419 0.00614 -0.00109 -0.00125 0.00139 41 8D+1 0.00111 -0.00881 -0.00009 0.00063 0.00196 42 8D-1 -0.00065 0.00114 -0.00036 0.00145 -0.00092 43 8D+2 0.00360 0.00611 0.00134 -0.00062 -0.00134 44 8D-2 0.00383 -0.00280 0.00077 -0.00056 -0.00213 45 3 Cu 1S -0.00155 0.00243 0.00023 0.00040 -0.00059 46 2S -0.02359 0.06297 0.00388 -0.01052 -0.02151 47 3S 0.00492 0.15337 0.01570 -0.03563 -0.04435 48 4PX 0.00463 0.00972 0.00348 -0.00129 -0.00203 49 4PY 0.00423 -0.00617 0.00054 -0.00188 0.00168 50 4PZ -0.01052 -0.01283 0.00231 0.00060 0.00082 51 5PX -0.02806 -0.04160 -0.01610 0.01820 0.01063 52 5PY 0.00355 0.00638 -0.00323 0.00843 0.00452 53 5PZ 0.03613 0.05719 -0.00504 -0.01412 -0.00754 54 6PX -0.01755 0.01606 0.00582 -0.00572 -0.00926 55 6PY 0.00646 -0.05227 -0.00241 0.00247 0.01466 56 6PZ -0.00492 -0.00293 0.00841 -0.00007 0.00219 57 7D 0 -0.01732 -0.02303 0.00392 0.00012 -0.00129 58 7D+1 0.00088 0.02065 0.00007 -0.00321 -0.00176 59 7D-1 0.03500 -0.01526 -0.00007 -0.00240 0.00158 60 7D+2 0.00859 -0.01369 -0.00228 -0.00122 0.00619 61 7D-2 -0.01796 0.00691 -0.00511 0.00385 -0.00272 62 8D 0 -0.00288 -0.00340 -0.00116 0.00081 0.00009 63 8D+1 0.00143 0.00379 0.00058 -0.00056 -0.00014 64 8D-1 0.00856 -0.00314 0.00008 -0.00026 0.00082 65 8D+2 0.00124 -0.00458 0.00055 0.00035 0.00104 66 8D-2 -0.00582 0.00050 -0.00040 0.00088 -0.00013 67 4 Cu 1S 0.00075 -0.00328 0.00032 0.00001 -0.00038 68 2S 0.04733 -0.06814 -0.00354 0.01578 -0.00893 69 3S 0.15939 -0.10796 -0.00574 0.04137 -0.01282 70 4PX -0.01933 -0.00150 -0.00125 -0.00290 -0.00014 71 4PY -0.00710 0.00912 -0.00099 -0.00004 0.00138 72 4PZ -0.01376 0.00002 0.00270 0.00213 0.00037 73 5PX 0.08213 -0.00463 0.00113 0.02379 0.00036 74 5PY 0.03018 -0.00433 0.00305 -0.00040 0.00109 75 5PZ 0.05315 -0.00851 -0.01147 -0.00137 0.00034 76 6PX 0.00746 0.00420 0.00097 -0.00614 0.00070 77 6PY -0.04268 0.05236 0.00012 -0.00960 0.00771 78 6PZ -0.00431 -0.00399 0.00741 0.00641 0.00225 79 7D 0 -0.00960 0.00171 0.00165 0.00408 -0.00073 80 7D+1 -0.02911 -0.00484 0.00379 0.00078 -0.00185 81 7D-1 0.00113 0.02843 -0.00012 -0.00106 -0.00144 82 7D+2 -0.02208 -0.00750 -0.00290 -0.00405 0.00007 83 7D-2 -0.00144 0.04320 0.00095 0.00004 0.00564 84 8D 0 -0.00114 0.00069 -0.00037 -0.00079 -0.00018 85 8D+1 -0.00586 -0.00287 -0.00068 -0.00081 -0.00061 86 8D-1 0.00034 0.00608 -0.00019 -0.00073 0.00026 87 8D+2 -0.00777 -0.00249 0.00030 -0.00056 -0.00008 88 8D-2 -0.00024 0.01021 0.00053 -0.00020 0.00080 89 5 Cu 1S 0.00016 0.00011 -0.00057 -0.00032 0.00046 90 2S 0.00526 -0.00529 0.00604 0.00460 -0.01543 91 3S -0.00305 -0.02121 0.03268 0.01768 -0.03943 92 4PX -0.00334 0.00177 0.00212 -0.00431 -0.00120 93 4PY 0.00630 0.00365 -0.00241 -0.00115 -0.00279 94 4PZ 0.01028 0.00090 0.00206 0.00192 -0.00455 95 5PX 0.00028 0.00622 -0.01052 0.01157 0.00781 96 5PY -0.00075 -0.00410 0.01060 0.00808 -0.00817 97 5PZ -0.03380 -0.00503 -0.02791 -0.01248 0.01977 98 6PX -0.00675 0.00651 0.00167 -0.00673 0.00078 99 6PY 0.01100 -0.00327 0.00036 0.00248 -0.02112 100 6PZ 0.00968 -0.00305 -0.00041 0.00316 -0.01264 101 7D 0 -0.01135 0.01554 -0.00309 -0.00550 0.01448 102 7D+1 0.02208 -0.02977 -0.00470 0.00574 0.00409 103 7D-1 -0.00371 -0.00469 0.00596 0.00140 0.00941 104 7D+2 -0.00413 0.00122 0.00232 0.00139 0.00437 105 7D-2 0.00005 -0.01374 0.00243 -0.00071 0.00417 106 8D 0 -0.00231 0.00412 -0.00088 -0.00046 0.00279 107 8D+1 0.00569 -0.00876 -0.00018 -0.00089 0.00026 108 8D-1 -0.00363 -0.00197 0.00105 -0.00059 0.00260 109 8D+2 -0.00131 0.00123 -0.00019 -0.00086 0.00020 110 8D-2 0.00155 -0.00608 -0.00034 0.00106 0.00132 111 6 Cu 1S 0.00280 0.00146 0.00072 -0.00015 0.00059 112 2S -0.00738 -0.00386 -0.00287 0.00058 -0.00234 113 3S -0.08030 -0.04203 -0.01645 0.00331 -0.01346 114 4PX 0.01263 -0.01201 0.00059 0.00045 0.00087 115 4PY -0.01973 -0.01487 -0.00153 0.00087 -0.00263 116 4PZ 0.00738 0.00402 0.00283 0.00127 -0.00419 117 5PX -0.03714 0.02608 -0.00484 0.00143 -0.00400 118 5PY 0.08022 0.05291 0.01426 -0.00400 0.01530 119 5PZ -0.02129 -0.01233 -0.01086 -0.00331 0.00722 120 6PX -0.01691 0.01737 0.00074 -0.00531 -0.00206 121 6PY 0.01146 0.01274 0.00338 -0.00206 0.00423 122 6PZ -0.01446 -0.00626 -0.00091 -0.00031 0.00863 123 7D 0 0.00552 -0.00399 -0.00257 0.00277 -0.00936 124 7D+1 0.00701 0.00081 0.00209 -0.00456 -0.00477 125 7D-1 -0.01689 -0.01123 -0.00446 -0.00208 0.00365 126 7D+2 -0.01104 -0.03563 -0.00175 0.00151 -0.00070 127 7D-2 -0.03932 0.04575 -0.00057 -0.00283 -0.00186 128 8D 0 0.00109 -0.00256 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7D+2 0.04732 0.00454 -0.00034 0.00731 -0.00517 149 7D-2 0.03110 -0.02885 0.00009 0.00098 -0.00255 150 8D 0 -0.00069 -0.00088 -0.00097 -0.00059 0.00219 151 8D+1 0.00399 -0.00658 -0.00125 0.00037 0.00127 152 8D-1 0.00226 -0.00263 -0.00006 -0.00053 -0.00191 153 8D+2 0.00936 -0.00043 0.00047 0.00218 -0.00131 154 8D-2 0.00575 -0.00618 0.00030 0.00020 0.00049 155 8 Cu 1S -0.00050 0.00017 -0.00083 -0.00035 0.00072 156 2S -0.04287 -0.00486 -0.00323 -0.00468 0.02808 157 3S -0.06460 0.00674 0.01028 -0.00981 0.07372 158 4PX 0.00115 -0.00715 0.00035 -0.00419 0.00042 159 4PY -0.00110 -0.00180 0.00320 0.00017 -0.00128 160 4PZ -0.00362 0.00359 -0.00037 -0.00043 0.00472 161 5PX -0.00920 0.02454 -0.00392 0.01315 -0.00126 162 5PY 0.01613 0.00879 -0.00964 0.00171 -0.01031 163 5PZ 0.00118 -0.01968 -0.01617 0.00057 -0.03222 164 6PX -0.00673 -0.00944 0.00096 -0.01083 0.00452 165 6PY 0.01392 -0.00542 0.00624 0.00309 -0.02036 166 6PZ -0.02370 -0.00357 -0.00267 -0.00037 0.01225 167 7D 0 0.02336 -0.00437 0.00355 0.00071 -0.00575 168 7D+1 0.00017 0.03228 0.00101 0.00324 -0.00047 169 7D-1 -0.01812 -0.00215 -0.00725 -0.00043 -0.00417 170 7D+2 -0.00118 0.00340 0.00480 -0.00004 -0.00267 171 7D-2 0.00225 -0.00020 -0.00047 0.00510 -0.00071 172 8D 0 0.00535 -0.00008 0.00011 0.00046 -0.00078 173 8D+1 0.00069 0.00402 0.00070 -0.00126 -0.00002 174 8D-1 -0.00425 -0.00143 -0.00165 -0.00026 -0.00134 175 8D+2 0.00144 0.00092 0.00044 0.00001 -0.00080 176 8D-2 0.00100 -0.00037 -0.00005 -0.00012 -0.00061 177 9 C 1S -0.01498 -0.00784 -0.00345 0.00069 -0.00282 178 2S 0.02685 0.01405 0.00522 -0.00105 0.00427 179 3S 0.10640 0.05568 0.02017 -0.00405 0.01649 180 4PX 0.01886 -0.02953 -0.00323 0.01050 0.00240 181 4PY 0.01708 -0.00140 0.00011 0.00240 -0.00207 182 4PZ 0.01863 0.00686 -0.00103 0.00020 -0.01586 183 5PX 0.01563 -0.01848 -0.00218 0.00803 0.00206 184 5PY 0.00280 -0.00561 -0.00187 0.00206 -0.00266 185 5PZ 0.01635 0.00626 -0.00144 -0.00050 -0.01036 186 10 O 1S 0.00492 0.00258 0.00248 -0.00050 0.00203 187 2S -0.01018 -0.00533 -0.00556 0.00112 -0.00455 188 3S -0.04129 -0.02161 -0.01158 0.00233 -0.00947 189 4PX -0.02727 0.05767 0.00501 -0.01461 -0.00293 190 4PY -0.04640 -0.00578 -0.00357 -0.00293 0.00098 191 4PZ -0.02207 -0.00796 0.00033 -0.00141 0.02516 192 5PX -0.02011 0.04376 0.00381 -0.01069 -0.00203 193 5PY -0.03578 -0.00480 -0.00345 -0.00203 0.00021 194 5PZ -0.01580 -0.00569 0.00006 -0.00127 0.01904 21 22 23 24 25 21 8D+2 0.15691 22 8D-2 0.00130 0.15525 23 2 Cu 1S -0.00005 0.00063 2.00439 24 2S 0.00292 -0.01360 0.01306 0.35311 25 3S 0.01266 -0.04158 0.00615 0.16532 0.38705 26 4PX 0.00030 -0.00341 0.00593 0.02307 -0.07216 27 4PY -0.00286 -0.00076 -0.00196 -0.02718 0.02985 28 4PZ -0.00264 0.00207 -0.00360 -0.00600 0.04134 29 5PX -0.01238 0.02009 0.00295 -0.00796 -0.03748 30 5PY 0.01086 -0.01292 0.00518 0.05822 0.11551 31 5PZ 0.01494 -0.00561 -0.00431 -0.01789 -0.01940 32 6PX -0.00220 -0.00704 -0.00096 0.05409 0.02480 33 6PY -0.00137 -0.01335 0.00151 0.05547 0.07662 34 6PZ -0.00351 0.01071 0.00009 -0.06278 -0.04970 35 7D 0 -0.00338 0.00632 0.00039 0.01122 0.12944 36 7D+1 0.00325 -0.01023 0.00084 0.04531 0.12610 37 7D-1 -0.00246 -0.00032 -0.00215 0.03438 0.08681 38 7D+2 0.00327 0.00884 -0.00188 0.00857 0.10778 39 7D-2 0.00689 -0.00063 0.00209 -0.00467 0.13684 40 8D 0 -0.00088 0.00225 -0.00003 0.00173 0.04078 41 8D+1 0.00004 -0.00212 0.00140 0.00827 0.03481 42 8D-1 0.00059 -0.00052 0.00015 0.00786 0.02829 43 8D+2 -0.00083 0.00155 -0.00080 0.00252 0.03784 44 8D-2 0.00150 0.00006 -0.00007 -0.00241 0.04219 45 3 Cu 1S -0.00051 0.00076 -0.00166 -0.00213 0.00046 46 2S -0.00664 0.01990 0.00217 0.25072 0.16826 47 3S 0.00233 0.05152 -0.00490 0.09059 -0.05229 48 4PX -0.00075 0.00225 -0.00084 -0.00466 0.00360 49 4PY 0.00126 -0.00278 0.00161 0.02838 0.03487 50 4PZ -0.00192 -0.00278 -0.00003 -0.00814 -0.01691 51 5PX -0.00852 -0.01373 0.00104 0.03351 0.01051 52 5PY 0.00049 0.00152 -0.00040 -0.06323 0.01226 53 5PZ 0.01137 0.01875 -0.00061 0.00098 -0.01281 54 6PX -0.00672 0.00569 0.00012 -0.04026 -0.03279 55 6PY 0.00308 -0.01839 0.00354 0.06411 0.08174 56 6PZ -0.00186 -0.00119 -0.00154 0.00368 -0.00907 57 7D 0 -0.00253 -0.00473 -0.00140 -0.02913 -0.09165 58 7D+1 -0.00062 0.00383 0.00155 0.01034 0.00978 59 7D-1 0.00719 -0.00168 0.00056 -0.01417 -0.11715 60 7D+2 0.00184 -0.00300 -0.00184 -0.04472 -0.18341 61 7D-2 -0.00479 -0.00057 -0.00236 -0.03229 -0.05288 62 8D 0 0.00010 -0.00020 -0.00080 -0.00961 -0.03165 63 8D+1 0.00018 0.00025 0.00050 0.00245 0.00306 64 8D-1 0.00134 0.00014 -0.00060 -0.00769 -0.04206 65 8D+2 0.00011 -0.00097 -0.00153 -0.01652 -0.06440 66 8D-2 -0.00152 -0.00080 -0.00072 -0.00863 -0.01717 67 4 Cu 1S 0.00024 -0.00105 0.00058 0.00209 0.00146 68 2S 0.01605 -0.02073 0.00147 -0.03268 0.01064 69 3S 0.05447 -0.03559 -0.00125 0.05028 -0.02621 70 4PX -0.00227 0.00069 0.00211 0.00440 0.00480 71 4PY -0.00188 0.00400 0.00080 0.00957 0.00446 72 4PZ -0.00268 0.00016 0.00123 0.00661 -0.01952 73 5PX 0.02691 -0.00219 0.00000 0.01432 0.00379 74 5PY 0.00892 -0.00190 -0.00205 -0.03458 -0.00741 75 5PZ 0.01728 -0.00298 -0.00087 -0.00112 -0.00827 76 6PX 0.00257 0.00162 -0.00037 0.01159 0.00845 77 6PY -0.01430 0.01934 -0.00083 -0.01775 -0.06464 78 6PZ -0.00178 -0.00146 -0.00046 -0.01129 -0.02201 79 7D 0 -0.00228 0.00048 0.00000 0.00971 0.14556 80 7D+1 -0.00488 -0.00027 0.00120 0.01045 0.07798 81 7D-1 0.00091 0.00537 0.00076 0.00352 0.09074 82 7D+2 -0.00587 -0.00052 -0.00193 -0.02059 -0.05803 83 7D-2 0.00159 0.00842 0.00104 0.01326 0.08038 84 8D 0 -0.00010 0.00022 -0.00020 0.00401 0.04873 85 8D+1 -0.00037 -0.00048 0.00040 0.00306 0.02556 86 8D-1 0.00030 0.00063 0.00034 0.00180 0.03218 87 8D+2 -0.00206 -0.00014 -0.00044 -0.00566 -0.02000 88 8D-2 0.00065 0.00138 0.00013 0.00416 0.02645 89 5 Cu 1S 0.00035 0.00024 0.00121 0.00010 -0.00186 90 2S 0.00261 -0.00144 0.00010 -0.00354 -0.04004 91 3S -0.00090 -0.00723 -0.00186 -0.03995 -0.00379 92 4PX -0.00053 0.00027 -0.00100 -0.01357 -0.02767 93 4PY 0.00009 -0.00025 -0.00047 -0.00488 -0.01021 94 4PZ 0.00257 0.00027 -0.00093 -0.00194 -0.00352 95 5PX 0.00020 0.00173 -0.00196 0.02478 0.00949 96 5PY -0.00003 -0.00141 -0.00140 0.00113 0.00398 97 5PZ -0.01086 -0.00139 0.00368 0.02092 0.01790 98 6PX -0.00229 0.00189 0.00089 0.01556 0.02060 99 6PY 0.00436 -0.00095 -0.00003 -0.01748 -0.03076 100 6PZ 0.00384 -0.00079 -0.00036 -0.01548 -0.04158 101 7D 0 -0.00493 0.00282 -0.00262 -0.02667 -0.02974 102 7D+1 0.00376 -0.00756 0.00342 0.01971 0.00620 103 7D-1 0.00011 0.00061 0.00358 0.00552 0.12102 104 7D+2 -0.00153 0.00177 -0.00109 -0.00277 0.03352 105 7D-2 0.00219 -0.00601 0.00328 0.00333 0.11730 106 8D 0 -0.00118 0.00058 -0.00209 -0.01029 -0.01209 107 8D+1 0.00071 -0.00214 0.00218 0.00362 -0.00015 108 8D-1 -0.00075 0.00007 0.00115 0.00172 0.03856 109 8D+2 -0.00049 0.00086 -0.00052 -0.00050 0.01219 110 8D-2 0.00123 -0.00250 0.00174 0.00109 0.03905 111 6 Cu 1S 0.00123 0.00064 -0.00046 -0.00157 -0.00507 112 2S -0.00487 -0.00255 -0.00194 -0.09733 0.04063 113 3S -0.02794 -0.01462 0.00017 -0.01396 -0.04302 114 4PX 0.00319 -0.00434 -0.00012 -0.00908 0.00886 115 4PY -0.00280 -0.00293 -0.00104 0.00072 -0.00366 116 4PZ 0.00154 0.00087 0.00051 0.00644 -0.00508 117 5PX -0.01201 0.00841 0.00100 0.03519 0.01351 118 5PY 0.02589 0.01708 -0.00201 -0.03485 -0.01030 119 5PZ -0.00693 -0.00400 0.00008 -0.01186 -0.00582 120 6PX -0.00565 0.00609 -0.00111 -0.01352 -0.02779 121 6PY 0.00331 0.00405 -0.00102 -0.01768 -0.00807 122 6PZ -0.00477 -0.00206 0.00124 0.01725 0.02392 123 7D 0 0.00136 -0.00183 0.00089 0.01801 -0.03692 124 7D+1 0.00015 0.00300 0.00042 0.01909 -0.10717 125 7D-1 -0.00337 -0.00168 -0.00171 -0.01525 -0.12953 126 7D+2 -0.00527 -0.00629 -0.00080 -0.00752 -0.06789 127 7D-2 -0.00764 0.00620 0.00250 0.03796 0.02906 128 8D 0 0.00021 -0.00102 0.00005 0.00541 -0.01200 129 8D+1 -0.00048 0.00214 0.00013 0.00487 -0.03837 130 8D-1 -0.00114 -0.00024 -0.00069 -0.00526 -0.04494 131 8D+2 -0.00255 -0.00102 -0.00058 -0.00225 -0.02205 132 8D-2 -0.00172 -0.00002 0.00056 0.01182 0.01120 133 7 Cu 1S 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0.01909 -0.04694 100 6PZ 0.00137 -0.00041 -0.01089 0.01304 -0.03113 101 7D 0 -0.01799 -0.00588 -0.03498 0.02822 -0.02065 102 7D+1 -0.02631 0.00814 0.01077 -0.01294 0.03049 103 7D-1 -0.02564 -0.02363 -0.03467 0.04362 -0.01895 104 7D+2 0.01852 -0.01519 -0.01782 0.00281 -0.01076 105 7D-2 0.01694 0.01621 0.04130 -0.03130 0.01013 106 8D 0 -0.00523 -0.00280 -0.01257 0.01045 -0.00291 107 8D+1 -0.00807 0.00231 0.00251 -0.00278 0.00225 108 8D-1 -0.00811 -0.00781 -0.01179 0.01475 -0.00965 109 8D+2 0.00584 -0.00553 -0.00628 0.00085 0.00183 110 8D-2 0.00534 0.00555 0.01388 -0.01085 0.00310 111 6 Cu 1S 0.00089 0.00085 0.00098 -0.00103 0.00022 112 2S 0.02380 -0.03555 -0.00581 0.02874 0.01146 113 3S 0.00431 -0.01303 0.00240 0.00869 -0.03341 114 4PX 0.00328 -0.00084 0.00124 -0.00242 0.00174 115 4PY -0.00358 0.00136 -0.00344 -0.00100 0.00102 116 4PZ -0.00117 -0.00247 -0.00092 -0.00121 0.00072 117 5PX -0.00729 0.00404 0.00497 -0.00372 -0.00459 118 5PY 0.01434 -0.00238 -0.00206 0.00333 0.00458 119 5PZ 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0.00705 0.00326 139 5PX 0.01340 -0.00326 0.00020 0.00291 0.00118 140 5PY -0.00158 -0.01520 -0.01273 0.01116 0.00065 141 5PZ 0.00823 -0.00616 -0.00550 0.00671 0.01266 142 6PX 0.01136 0.01351 0.02178 -0.00835 -0.01986 143 6PY -0.00193 -0.00948 -0.00986 0.00674 0.01948 144 6PZ 0.00503 0.00254 0.00432 0.00375 -0.00716 145 7D 0 0.01971 0.01673 0.04120 -0.01705 -0.00790 146 7D+1 -0.00432 -0.00912 -0.00985 -0.00266 0.01407 147 7D-1 -0.01250 -0.01103 -0.03306 0.03001 0.00448 148 7D+2 -0.02222 -0.03221 -0.04735 0.03407 0.03991 149 7D-2 0.00024 0.01654 0.01070 -0.01334 0.01152 150 8D 0 0.00647 0.00598 0.01390 -0.00580 -0.00198 151 8D+1 -0.00124 -0.00400 -0.00459 -0.00051 0.01017 152 8D-1 -0.00374 -0.00449 -0.01203 0.01089 0.00060 153 8D+2 -0.00731 -0.01060 -0.01570 0.01165 0.01108 154 8D-2 0.00024 0.00494 0.00296 -0.00363 0.00078 155 8 Cu 1S -0.00012 0.00121 0.00126 0.00004 -0.00152 156 2S -0.00151 -0.00978 -0.01020 0.03000 -0.01947 157 3S 0.00532 0.01987 0.01514 0.00207 -0.07386 158 4PX 0.00308 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-0.00020 178 2S 0.03806 0.00883 0.00661 -0.00925 -0.00055 179 3S 0.07041 -0.01012 -0.00725 0.01047 -0.00062 180 4PX 0.01128 0.03097 0.01800 -0.02387 0.06422 181 4PY 0.03939 -0.01035 -0.01827 0.01870 0.01617 182 4PZ -0.00331 -0.01228 -0.00234 0.01877 0.01157 183 5PX 0.00014 0.00674 0.00284 -0.00550 0.05459 184 5PY 0.01926 0.00246 0.00299 -0.00269 0.01850 185 5PZ 0.00037 -0.00535 -0.00296 0.00606 0.03066 186 10 O 1S 0.00003 0.00605 0.00389 -0.00608 -0.00030 187 2S -0.00202 -0.01219 -0.00789 0.01226 0.00276 188 3S -0.00662 -0.01267 -0.01172 0.01419 -0.00461 189 4PX 0.02005 -0.04032 -0.07857 0.05770 -0.06552 190 4PY -0.01585 0.02248 0.02313 -0.02849 -0.03201 191 4PZ -0.01553 0.01641 0.04646 -0.03696 -0.03821 192 5PX 0.00769 -0.02322 -0.04052 0.03103 -0.04586 193 5PY -0.01149 0.00708 0.00612 -0.00927 -0.01884 194 5PZ -0.00806 0.01158 0.02604 -0.02294 -0.02016 36 37 38 39 40 36 7D+1 1.48701 37 7D-1 -0.02197 1.50479 38 7D+2 0.02193 0.00322 1.50784 39 7D-2 0.03221 0.02593 -0.01711 1.48141 40 8D 0 0.00267 0.00206 -0.00083 -0.00197 0.15841 41 8D+1 0.48251 -0.00532 0.00427 0.00641 0.00008 42 8D-1 -0.00662 0.48833 0.00376 0.00675 0.00057 43 8D+2 0.00305 0.00161 0.49092 -0.00239 0.00040 44 8D-2 0.00699 0.00473 -0.00528 0.48215 -0.00072 45 3 Cu 1S -0.00031 -0.00171 -0.00067 0.00191 -0.00023 46 2S 0.01228 -0.03332 -0.05008 -0.00161 -0.00690 47 3S 0.01843 -0.11919 -0.18811 -0.04700 -0.02987 48 4PX 0.00595 0.00323 0.00348 -0.01547 -0.00001 49 4PY 0.00336 -0.01937 -0.02274 -0.00651 0.00037 50 4PZ -0.00146 -0.00678 0.01248 0.00289 0.00373 51 5PX -0.03578 -0.00598 -0.00331 0.04931 -0.00453 52 5PY -0.00600 0.07163 0.07799 0.02292 0.00784 53 5PZ 0.01410 0.02347 -0.04842 0.00242 -0.01682 54 6PX 0.01128 0.01128 0.00685 -0.00677 -0.00171 55 6PY -0.00400 0.00612 -0.00023 -0.02073 -0.00521 56 6PZ -0.00240 -0.01389 0.00214 0.01724 -0.00075 57 7D 0 0.00688 -0.03138 0.00268 -0.00062 -0.00013 58 7D+1 -0.00898 0.00204 0.00692 -0.02315 -0.00090 59 7D-1 -0.00053 0.01866 -0.02743 -0.01354 -0.00322 60 7D+2 0.01093 -0.02338 -0.02598 -0.01049 -0.00231 61 7D-2 -0.01404 -0.00561 -0.01095 0.04503 0.00199 62 8D 0 0.00234 -0.00636 -0.00218 0.00042 -0.00044 63 8D+1 -0.00165 0.00346 0.00218 -0.00359 -0.00051 64 8D-1 0.00033 -0.00128 -0.00577 -0.00451 0.00108 65 8D+2 0.00192 -0.00624 -0.01026 0.00064 -0.00181 66 8D-2 0.00038 -0.00284 -0.00306 0.00678 0.00079 67 4 Cu 1S -0.00196 0.00041 -0.00226 0.00005 -0.00017 68 2S -0.04782 -0.01528 0.00088 0.02161 0.01428 69 3S -0.04312 0.10456 -0.06349 -0.02481 0.02327 70 4PX -0.00216 -0.00011 -0.00082 0.00092 -0.00104 71 4PY -0.00417 0.00002 0.00018 -0.00128 0.00105 72 4PZ -0.00018 0.00125 0.00011 -0.00088 -0.00032 73 5PX -0.00476 0.02688 -0.01721 -0.00645 0.00236 74 5PY 0.02182 -0.00108 0.00142 0.00888 -0.00404 75 5PZ 0.00240 0.00891 -0.00123 -0.00762 -0.00093 76 6PX 0.01807 0.00383 -0.01224 -0.02446 0.00182 77 6PY 0.04622 -0.02085 -0.01008 -0.05559 0.00703 78 6PZ 0.01709 0.01147 0.01095 0.01582 -0.00030 79 7D 0 0.00277 0.00231 0.00126 -0.00474 -0.00266 80 7D+1 -0.00175 -0.00025 -0.00100 -0.00039 0.00058 81 7D-1 0.00127 0.00099 -0.00432 -0.00621 -0.00092 82 7D+2 -0.00741 -0.00176 -0.00331 0.01063 0.00430 83 7D-2 0.00243 0.00354 0.00268 -0.00324 -0.00340 84 8D 0 0.00216 0.00032 0.00160 -0.00258 -0.00139 85 8D+1 -0.00178 0.00040 -0.00006 -0.00126 0.00008 86 8D-1 0.00071 0.00026 -0.00158 -0.00268 -0.00050 87 8D+2 -0.00371 0.00094 -0.00317 0.00424 0.00147 88 8D-2 0.00251 0.00128 0.00203 -0.00231 -0.00170 89 5 Cu 1S 0.00099 -0.00140 0.00068 0.00513 -0.00250 90 2S 0.02114 -0.01149 -0.00201 0.01135 -0.00457 91 3S 0.01027 0.00968 0.04146 0.16889 0.00251 92 4PX -0.00077 -0.00213 -0.00164 0.00025 -0.00332 93 4PY 0.00927 -0.00054 -0.00879 -0.00520 0.00220 94 4PZ 0.00982 0.00643 -0.00891 -0.00885 0.00498 95 5PX 0.00221 0.01109 -0.00012 -0.00742 0.00510 96 5PY -0.01163 -0.01577 0.00785 0.00956 0.00849 97 5PZ -0.03367 -0.03363 0.02070 -0.00995 -0.00500 98 6PX -0.01854 -0.01244 0.00097 0.00051 0.00102 99 6PY 0.03019 0.04361 -0.03618 0.01050 -0.01492 100 6PZ 0.01558 0.03208 -0.01770 -0.00766 -0.00983 101 7D 0 0.00173 -0.01065 0.01284 0.02756 -0.00373 102 7D+1 -0.02181 -0.00328 0.01120 0.00992 0.00163 103 7D-1 -0.02199 0.01027 0.02396 0.01665 -0.00755 104 7D+2 -0.00032 -0.00188 -0.00093 0.00136 0.00004 105 7D-2 -0.01669 -0.01008 0.01338 0.01273 0.00347 106 8D 0 0.00116 -0.00067 0.00249 0.00899 0.00010 107 8D+1 -0.00540 -0.00522 0.00373 0.00419 -0.00197 108 8D-1 -0.00621 0.00641 0.00746 0.00652 -0.00358 109 8D+2 -0.00054 -0.00153 -0.00154 -0.00059 0.00173 110 8D-2 -0.00603 -0.00343 0.00399 0.00461 0.00108 111 6 Cu 1S 0.00104 0.00101 0.00033 -0.00032 -0.00006 112 2S 0.01600 0.00057 0.00085 0.01731 0.00342 113 3S 0.02795 0.02680 -0.02763 -0.06575 -0.01083 114 4PX -0.00070 -0.00166 -0.00069 0.00162 0.00052 115 4PY -0.00174 -0.00111 0.00039 0.00104 0.00064 116 4PZ 0.00075 0.00159 -0.00050 -0.00274 0.00009 117 5PX -0.00394 0.00095 0.00631 -0.00210 -0.00115 118 5PY 0.02115 0.00205 -0.00362 0.00954 0.00145 119 5PZ -0.00254 -0.00399 0.00201 0.00006 -0.00175 120 6PX 0.01133 -0.01194 0.00646 -0.01521 0.00296 121 6PY -0.00062 -0.00904 0.00402 -0.01017 0.00087 122 6PZ 0.00581 -0.02197 0.01295 -0.01249 0.00498 123 7D 0 0.00216 0.00434 -0.00619 -0.01017 0.00014 124 7D+1 0.00506 -0.00141 -0.00284 -0.00440 -0.00034 125 7D-1 -0.00214 0.00241 0.00034 0.00589 0.00066 126 7D+2 0.00115 -0.00068 0.00238 -0.00595 0.00015 127 7D-2 0.00656 0.00684 -0.00628 -0.01233 -0.00397 128 8D 0 0.00119 0.00230 -0.00268 -0.00307 -0.00006 129 8D+1 0.00198 -0.00097 -0.00027 -0.00187 -0.00004 130 8D-1 -0.00095 0.00138 -0.00010 0.00428 0.00053 131 8D+2 0.00182 -0.00135 0.00161 -0.00123 0.00040 132 8D-2 0.00292 0.00314 -0.00304 -0.00548 -0.00155 133 7 Cu 1S -0.00053 -0.00241 -0.00211 0.00047 0.00312 134 2S 0.00646 -0.00137 -0.02617 -0.00161 0.00553 135 3S 0.01512 -0.05453 0.04062 0.07469 0.04597 136 4PX -0.01619 -0.00504 0.00311 0.00304 0.00617 137 4PY 0.00224 -0.00015 -0.00335 0.00246 -0.00059 138 4PZ -0.00534 0.00090 0.00710 0.00355 0.00077 139 5PX 0.05437 0.00544 0.01009 -0.01037 0.00048 140 5PY 0.01273 -0.00473 0.00790 0.02208 -0.00025 141 5PZ 0.00607 -0.00520 -0.01370 -0.01669 0.00429 142 6PX -0.04547 0.00517 0.01036 0.05902 -0.00616 143 6PY 0.03306 -0.01088 -0.00937 -0.02572 0.00604 144 6PZ -0.01190 0.01675 0.00473 0.02565 -0.00228 145 7D 0 -0.01580 -0.00246 0.01866 0.01263 -0.00127 146 7D+1 -0.02408 -0.00599 0.02859 0.01939 0.00880 147 7D-1 -0.00237 -0.00299 0.00274 -0.00171 0.00133 148 7D+2 -0.01925 -0.00656 -0.00445 -0.01714 0.00964 149 7D-2 -0.00516 -0.00702 -0.00922 0.01904 0.00230 150 8D 0 -0.00690 -0.00162 0.00376 0.00410 -0.00022 151 8D+1 -0.00857 -0.00315 0.00463 0.00137 0.00465 152 8D-1 -0.00050 -0.00103 -0.00097 0.00050 0.00010 153 8D+2 -0.00218 -0.00215 0.00371 -0.00535 0.00247 154 8D-2 -0.00033 -0.00253 -0.00169 0.00904 -0.00027 155 8 Cu 1S -0.00001 -0.00243 0.00074 -0.00064 -0.00056 156 2S -0.02607 -0.02835 0.03697 0.04392 -0.00497 157 3S 0.06323 -0.03179 0.10252 -0.03291 -0.02488 158 4PX 0.00032 -0.00091 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2S 0.00877 -0.00672 -0.01140 0.00434 -0.00062 179 3S 0.02064 -0.06262 -0.06308 0.04340 -0.00070 180 4PX -0.11452 -0.04997 0.06118 0.06224 0.01999 181 4PY -0.00538 -0.01623 -0.01198 0.00170 0.00524 182 4PZ 0.07872 0.03269 -0.05680 -0.08149 0.00583 183 5PX -0.03792 -0.02786 0.03825 0.01063 0.01782 184 5PY 0.02021 0.02596 0.01669 -0.03721 0.00597 185 5PZ 0.02523 -0.03112 -0.03181 -0.04859 0.01096 186 10 O 1S 0.00432 -0.00658 -0.00822 0.00434 -0.00021 187 2S -0.01072 0.01507 0.02127 -0.00697 0.00113 188 3S -0.02647 0.03893 0.04330 -0.03510 -0.00128 189 4PX 0.07976 0.05808 -0.02799 -0.03406 -0.02505 190 4PY 0.00011 0.04766 0.02865 -0.02610 -0.01149 191 4PZ -0.05340 -0.03317 0.02346 0.09505 -0.01282 192 5PX 0.05397 0.02728 -0.03071 -0.02338 -0.01669 193 5PY 0.00152 0.02470 0.01465 -0.01177 -0.00671 194 5PZ -0.03622 -0.01364 0.02695 0.05799 -0.00715 41 42 43 44 45 41 8D+1 0.15697 42 8D-1 -0.00158 0.15875 43 8D+2 -0.00005 0.00143 0.16024 44 8D-2 0.00093 0.00100 -0.00067 0.15712 45 3 Cu 1S 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0.00237 -0.03060 -0.00662 0.00775 -0.04396 176 8D-2 0.01316 -0.00854 -0.00279 0.01743 -0.01319 177 9 C 1S 0.00279 -0.00104 0.01698 0.00205 0.00129 178 2S -0.00523 0.00092 -0.03328 -0.00489 -0.00156 179 3S -0.01687 0.03466 -0.06306 0.00148 -0.02187 180 4PX 0.00670 -0.00199 0.00651 -0.00084 0.00548 181 4PY -0.00308 0.00644 -0.01873 0.00705 -0.02318 182 4PZ 0.00500 -0.01158 0.02218 -0.00306 0.00226 183 5PX 0.00121 -0.00189 0.00467 0.00013 -0.00011 184 5PY -0.00393 0.00799 -0.01492 -0.00123 -0.00148 185 5PZ 0.00183 -0.00147 0.01013 0.00068 -0.00246 186 10 O 1S -0.00063 0.00373 0.00104 -0.00140 0.00200 187 2S 0.00095 -0.00573 -0.00171 0.00293 -0.00367 188 3S 0.00174 -0.00671 0.00213 0.00448 -0.00459 189 4PX -0.00525 -0.00049 -0.00345 -0.01513 -0.01834 190 4PY -0.00026 -0.00659 -0.00418 -0.01024 0.00588 191 4PZ -0.00314 -0.00568 -0.03355 0.02932 -0.08267 192 5PX -0.00379 0.00008 -0.00299 -0.00814 -0.00835 193 5PY 0.00062 -0.00522 0.00148 -0.00280 -0.00049 194 5PZ -0.00223 -0.00214 -0.02107 0.01444 -0.04061 166 167 168 169 170 166 6PZ 0.03344 167 7D 0 0.10397 1.50255 168 7D+1 0.01517 0.00022 1.51411 169 7D-1 -0.00587 -0.01011 0.00475 1.48365 170 7D+2 -0.00808 -0.00823 0.00069 -0.00082 1.50430 171 7D-2 -0.01184 -0.00459 -0.00157 -0.00509 -0.00267 172 8D 0 0.03480 0.49627 -0.00066 -0.00156 -0.00044 173 8D+1 0.00501 -0.00061 0.49970 0.00134 0.00070 174 8D-1 -0.00198 -0.00243 0.00101 0.49438 -0.00105 175 8D+2 -0.00217 0.00040 0.00089 -0.00141 0.50029 176 8D-2 -0.00372 0.00007 -0.00032 -0.00216 -0.00132 177 9 C 1S 0.01537 -0.00103 -0.00065 0.00474 -0.00400 178 2S -0.03455 0.00064 -0.00027 -0.00539 0.00967 179 3S -0.02085 0.00935 0.01095 -0.05047 0.01628 180 4PX -0.00525 -0.00239 0.01210 0.00744 0.00088 181 4PY 0.01262 0.00323 0.00261 -0.00452 0.01381 182 4PZ -0.01595 0.01286 -0.00672 0.02463 0.01476 183 5PX 0.00225 -0.00461 0.00227 -0.00516 -0.00992 184 5PY -0.00988 0.01971 0.00357 0.00348 0.00640 185 5PZ 0.00082 0.00020 0.00461 -0.01409 -0.00904 186 10 O 1S -0.00648 0.00106 0.00045 -0.00184 0.00145 187 2S 0.01422 -0.00393 -0.00106 0.00275 -0.00357 188 3S 0.02317 0.00083 -0.00280 0.01791 -0.00560 189 4PX 0.01797 0.00354 -0.01289 -0.00761 -0.00268 190 4PY -0.02905 -0.00426 -0.00362 0.00360 -0.01004 191 4PZ 0.05646 -0.00854 0.00572 -0.02051 -0.00614 192 5PX 0.00669 0.00274 -0.00977 -0.00452 0.00048 193 5PY -0.00396 -0.00343 -0.00254 0.00283 -0.00842 194 5PZ 0.02776 -0.00590 0.00406 -0.01333 -0.00564 171 172 173 174 175 171 7D-2 1.50710 172 8D 0 -0.00008 0.16409 173 8D+1 -0.00065 -0.00043 0.16509 174 8D-1 -0.00206 -0.00031 0.00023 0.16495 175 8D+2 -0.00142 0.00091 0.00047 -0.00074 0.16654 176 8D-2 0.50153 0.00050 -0.00017 -0.00085 -0.00063 177 9 C 1S -0.00100 -0.00036 -0.00008 0.00144 -0.00196 178 2S 0.00344 0.00049 -0.00026 -0.00169 0.00453 179 3S -0.00113 0.00426 0.00388 -0.01867 0.00833 180 4PX 0.00207 -0.00097 0.00361 0.00277 -0.00008 181 4PY 0.00551 0.00308 0.00124 -0.00297 0.00705 182 4PZ 0.01053 0.00532 -0.00198 0.00825 0.00530 183 5PX 0.01397 -0.00140 0.00042 -0.00189 -0.00357 184 5PY 0.00734 0.00669 0.00103 0.00128 0.00257 185 5PZ -0.00930 0.00045 0.00166 -0.00472 -0.00268 186 10 O 1S 0.00033 0.00023 0.00011 -0.00086 0.00086 187 2S -0.00111 -0.00094 -0.00021 0.00132 -0.00199 188 3S 0.00045 0.00084 -0.00074 0.00646 -0.00279 189 4PX 0.00270 0.00170 -0.00390 -0.00270 0.00009 190 4PY -0.00277 -0.00253 -0.00174 0.00299 -0.00385 191 4PZ -0.00686 -0.00037 0.00175 -0.00641 0.00190 192 5PX -0.00298 0.00108 -0.00303 -0.00154 0.00059 193 5PY -0.00379 -0.00147 -0.00101 0.00164 -0.00295 194 5PZ -0.00432 -0.00093 0.00124 -0.00422 -0.00009 176 177 178 179 180 176 8D-2 0.16707 177 9 C 1S -0.00064 2.09277 178 2S 0.00175 -0.18001 0.44134 179 3S 0.00061 -0.26001 0.47535 0.73125 180 4PX 0.00023 0.00914 -0.00799 -0.07117 0.42595 181 4PY 0.00260 -0.03719 0.03250 0.28956 -0.03711 182 4PZ 0.00373 0.00841 -0.00735 -0.06547 0.00840 183 5PX 0.00495 0.01823 -0.03714 -0.03903 0.12998 184 5PY 0.00275 -0.07415 0.15108 0.15878 0.03302 185 5PZ -0.00302 0.01677 -0.03417 -0.03590 -0.00748 186 10 O 1S 0.00024 0.00568 -0.00380 0.05353 -0.01255 187 2S -0.00067 -0.00694 -0.00248 -0.11344 0.02774 188 3S -0.00019 0.02626 -0.07901 -0.17745 0.01056 189 4PX 0.00069 0.02092 -0.05499 0.00281 0.28289 190 4PY -0.00098 -0.08507 0.22365 -0.01148 0.19919 191 4PZ -0.00037 0.01924 -0.05059 0.00258 -0.04506 192 5PX -0.00108 0.00116 -0.00539 0.01360 0.08931 193 5PY -0.00126 -0.00472 0.02192 -0.05535 0.05879 194 5PZ -0.00057 0.00107 -0.00496 0.01251 -0.01330 181 182 183 184 185 181 4PY 0.56781 182 4PZ -0.03415 0.42455 183 5PX 0.03303 -0.00747 0.05420 184 5PY 0.00377 0.03038 -0.00439 0.07096 185 5PZ 0.03038 0.13122 0.00099 -0.00404 0.05403 186 10 O 1S 0.05104 -0.01154 0.00166 -0.00675 0.00153 187 2S -0.11283 0.02552 0.00092 -0.00375 0.00085 188 3S -0.04297 0.00972 0.00694 -0.02822 0.00638 189 4PX 0.19919 -0.04506 0.09009 -0.00669 0.00151 190 4PY -0.47839 0.18327 -0.00669 0.11566 -0.00616 191 4PZ 0.18327 0.29040 0.00152 -0.00616 0.08985 192 5PX 0.05879 -0.01330 0.02229 0.00099 -0.00022 193 5PY -0.13538 0.05409 0.00099 0.01852 0.00091 194 5PZ 0.05409 0.09152 -0.00022 0.00091 0.02233 186 187 188 189 190 186 10 O 1S 2.11899 187 2S -0.25625 0.59061 188 3S -0.26974 0.56388 0.57023 189 4PX -0.00830 0.01792 0.04343 0.85597 190 4PY 0.03377 -0.07290 -0.17666 0.01377 0.80336 191 4PZ -0.00764 0.01649 0.03996 -0.00311 0.01267 192 5PX -0.00558 0.01440 0.01884 0.37279 0.03651 193 5PY 0.02269 -0.05857 -0.07663 0.03651 0.23327 194 5PZ -0.00513 0.01325 0.01733 -0.00826 0.03359 191 192 193 194 191 4PZ 0.85650 192 5PX -0.00826 0.17081 193 5PY 0.03359 0.02406 0.07888 194 5PZ 0.37417 -0.00544 0.02214 0.17172 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00245 2 2S -0.00234 0.24328 3 3S 0.01277 -0.07710 0.90269 4 4PX 0.00000 0.00000 0.00000 1.99879 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99809 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00367 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00576 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00046 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00247 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cu 1S 0.00000 -0.00019 0.00071 0.00000 0.00000 24 2S -0.00026 0.01586 -0.04812 -0.00089 -0.00033 25 3S -0.00071 0.01560 -0.06109 -0.00059 -0.00047 26 4PX 0.00000 -0.00019 -0.00045 0.00000 0.00000 27 4PY 0.00000 -0.00018 -0.00067 0.00000 0.00000 28 4PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 29 5PX -0.00035 0.00692 -0.01870 -0.00012 -0.00030 30 5PY -0.00024 0.00798 -0.00833 -0.00031 -0.00001 31 5PZ -0.00006 0.00035 -0.00406 -0.00013 -0.00003 32 6PX -0.00011 0.00185 -0.01160 -0.00002 0.00000 33 6PY -0.00005 -0.00075 -0.00757 -0.00003 -0.00006 34 6PZ -0.00002 0.00077 -0.00195 0.00002 -0.00001 35 7D 0 0.00000 0.00009 0.00012 0.00000 0.00000 36 7D+1 0.00000 0.00002 0.00034 0.00000 0.00000 37 7D-1 0.00000 0.00013 -0.00002 0.00000 0.00000 38 7D+2 0.00000 0.00002 0.00002 0.00000 0.00000 39 7D-2 0.00000 0.00049 0.00040 0.00000 0.00000 40 8D 0 0.00000 0.00041 0.00059 -0.00001 -0.00001 41 8D+1 0.00001 0.00010 0.00155 -0.00001 0.00000 42 8D-1 0.00000 0.00051 -0.00006 -0.00005 -0.00001 43 8D+2 0.00000 0.00006 0.00012 0.00000 -0.00002 44 8D-2 0.00001 0.00211 0.00194 -0.00010 -0.00006 45 3 Cu 1S 0.00000 -0.00010 -0.00055 0.00000 0.00000 46 2S -0.00016 0.02871 -0.03849 -0.00059 -0.00014 47 3S -0.00093 0.01180 -0.11124 -0.00023 -0.00012 48 4PX 0.00000 -0.00018 -0.00073 0.00000 0.00000 49 4PY 0.00000 -0.00003 -0.00034 0.00000 0.00000 50 4PZ 0.00000 -0.00015 -0.00078 0.00000 0.00000 51 5PX -0.00036 0.00774 -0.01917 0.00004 -0.00010 52 5PY -0.00004 -0.00007 0.00079 -0.00008 -0.00006 53 5PZ -0.00028 0.00535 -0.01276 -0.00024 -0.00010 54 6PX -0.00013 -0.00232 -0.01505 0.00003 -0.00001 55 6PY -0.00008 0.00020 -0.00335 0.00003 -0.00009 56 6PZ -0.00015 -0.00147 -0.01315 -0.00002 0.00000 57 7D 0 0.00000 0.00002 0.00001 0.00000 0.00000 58 7D+1 0.00000 0.00041 0.00068 0.00000 0.00000 59 7D-1 0.00000 0.00011 0.00016 0.00000 0.00000 60 7D+2 0.00000 0.00009 0.00008 0.00000 0.00000 61 7D-2 0.00000 0.00018 0.00013 0.00000 0.00000 62 8D 0 0.00000 0.00009 0.00003 -0.00003 -0.00001 63 8D+1 0.00002 0.00176 0.00333 -0.00006 -0.00003 64 8D-1 0.00001 0.00054 0.00081 -0.00003 0.00000 65 8D+2 0.00000 0.00031 0.00040 0.00000 -0.00002 66 8D-2 0.00000 0.00078 0.00064 -0.00002 0.00000 67 4 Cu 1S 0.00000 -0.00010 -0.00055 0.00000 0.00000 68 2S -0.00016 0.02871 -0.03850 -0.00105 0.00000 69 3S -0.00093 0.01180 -0.11122 -0.00050 0.00000 70 4PX 0.00000 -0.00030 -0.00153 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 -0.00006 -0.00032 0.00000 0.00000 73 5PX -0.00058 0.01109 -0.02658 -0.00025 0.00000 74 5PY 0.00000 0.00002 -0.00006 0.00000 -0.00018 75 5PZ -0.00011 0.00192 -0.00450 -0.00020 0.00000 76 6PX -0.00030 -0.00308 -0.02643 0.00000 0.00000 77 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00003 78 6PZ -0.00006 -0.00050 -0.00512 0.00000 0.00000 79 7D 0 0.00000 0.00002 0.00010 0.00000 0.00000 80 7D+1 0.00000 0.00030 0.00047 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00049 0.00049 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00011 0.00048 0.00001 0.00000 85 8D+1 0.00001 0.00132 0.00232 -0.00011 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 87 8D+2 0.00001 0.00206 0.00242 -0.00009 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 89 5 Cu 1S 0.00000 -0.00019 0.00071 0.00000 0.00000 90 2S -0.00026 0.01586 -0.04812 -0.00006 -0.00015 91 3S -0.00071 0.01560 -0.06112 -0.00006 -0.00030 92 4PX 0.00000 -0.00002 -0.00007 0.00000 0.00000 93 4PY 0.00000 -0.00012 -0.00048 0.00000 0.00000 94 4PZ 0.00000 -0.00024 -0.00056 0.00000 0.00000 95 5PX -0.00003 0.00094 -0.00144 -0.00013 -0.00002 96 5PY -0.00014 0.00543 -0.00418 -0.00002 -0.00001 97 5PZ -0.00047 0.00888 -0.02547 -0.00007 -0.00020 98 6PX -0.00001 0.00001 -0.00109 0.00002 0.00000 99 6PY -0.00002 -0.00083 -0.00450 0.00000 -0.00010 100 6PZ -0.00015 0.00269 -0.01553 0.00000 -0.00001 101 7D 0 0.00000 0.00019 0.00050 0.00000 0.00000 102 7D+1 0.00000 0.00008 0.00011 0.00000 0.00000 103 7D-1 0.00000 0.00047 0.00015 0.00000 0.00000 104 7D+2 0.00000 -0.00001 0.00006 0.00000 0.00000 105 7D-2 0.00000 0.00002 0.00004 0.00000 0.00000 106 8D 0 0.00002 0.00077 0.00235 -0.00001 -0.00002 107 8D+1 0.00000 0.00034 0.00054 -0.00001 -0.00001 108 8D-1 0.00000 0.00199 0.00079 -0.00002 -0.00002 109 8D+2 0.00000 0.00000 0.00025 0.00000 0.00000 110 8D-2 0.00000 0.00008 0.00020 0.00000 0.00000 111 6 Cu 1S 0.00000 -0.00025 0.00060 0.00000 0.00000 112 2S -0.00015 0.03485 -0.06102 -0.00007 -0.00123 113 3S 0.00025 0.01322 -0.10341 -0.00008 -0.00133 114 4PX 0.00000 -0.00003 -0.00007 0.00000 0.00000 115 4PY 0.00000 -0.00047 -0.00112 0.00000 0.00000 116 4PZ 0.00000 -0.00002 -0.00006 0.00000 0.00000 117 5PX -0.00001 0.00052 -0.00045 -0.00010 -0.00008 118 5PY -0.00011 0.00856 -0.00747 -0.00008 -0.00058 119 5PZ -0.00001 0.00044 -0.00038 0.00000 -0.00007 120 6PX 0.00000 -0.00017 -0.00094 0.00016 0.00001 121 6PY -0.00002 -0.00276 -0.01562 0.00001 0.00000 122 6PZ 0.00000 -0.00014 -0.00080 0.00000 0.00001 123 7D 0 0.00000 0.00018 0.00018 0.00000 0.00000 124 7D+1 0.00000 0.00001 0.00001 0.00000 0.00000 125 7D-1 0.00000 0.00012 0.00012 0.00000 0.00000 126 7D+2 0.00000 0.00053 0.00052 0.00000 0.00000 127 7D-2 0.00000 0.00015 0.00014 0.00000 0.00000 128 8D 0 0.00001 0.00074 0.00091 0.00000 -0.00004 129 8D+1 0.00000 0.00003 0.00004 0.00000 0.00000 130 8D-1 0.00001 0.00050 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7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D 0 0.00000 0.14779 0.00000 0.00000 0.00000 173 8D+1 0.00000 0.00000 0.14881 0.00000 0.00000 174 8D-1 0.00000 0.00000 0.00000 0.14723 0.00000 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.14899 176 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 177 9 C 1S -0.00019 0.00000 0.00000 0.00000 0.00000 178 2S 0.00260 0.00000 0.00000 0.00000 0.00000 179 3S 0.00324 0.00000 0.00000 -0.00001 0.00000 180 4PX -0.00002 0.00000 0.00000 0.00000 0.00000 181 4PY -0.00043 0.00000 0.00000 0.00000 0.00000 182 4PZ -0.00030 0.00000 0.00000 0.00000 0.00000 183 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 184 5PY 0.00139 -0.00001 0.00000 0.00001 -0.00001 185 5PZ 0.00008 0.00000 0.00000 -0.00001 0.00001 186 10 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S -0.00026 0.00000 0.00000 0.00000 0.00000 188 3S -0.00097 0.00000 0.00000 0.00000 0.00000 189 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 190 4PY 0.00022 0.00000 0.00000 0.00000 0.00000 191 4PZ 0.00026 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 193 5PY 0.00017 0.00000 0.00000 0.00000 0.00000 194 5PZ 0.00079 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 7D-2 1.50710 172 8D 0 0.00000 0.16409 173 8D+1 0.00000 0.00000 0.16509 174 8D-1 0.00000 0.00000 0.00000 0.16495 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.16654 176 8D-2 0.14936 0.00000 0.00000 0.00000 0.00000 177 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 178 2S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3S 0.00000 -0.00001 0.00000 -0.00017 -0.00008 180 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 182 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 183 5PX -0.00001 0.00000 0.00000 0.00001 -0.00003 184 5PY 0.00000 -0.00006 -0.00001 0.00006 -0.00010 185 5PZ 0.00000 -0.00001 0.00000 -0.00005 0.00007 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3S 0.00000 0.00000 0.00000 0.00000 0.00000 189 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 190 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 8D-2 0.16707 177 9 C 1S 0.00000 2.09277 178 2S 0.00000 -0.04515 0.44134 179 3S 0.00000 -0.04685 0.37886 0.73125 180 4PX 0.00000 0.00000 0.00000 0.00000 0.42595 181 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 5PX -0.00006 0.00000 0.00000 0.00000 0.07003 184 5PY -0.00004 0.00000 0.00000 0.00000 0.00000 185 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 -0.00007 0.00264 -0.00016 187 2S 0.00000 -0.00005 -0.00038 -0.03119 0.00195 188 3S 0.00000 0.00152 -0.02664 -0.09230 0.00099 189 4PX 0.00000 -0.00014 0.00290 -0.00011 0.02822 190 4PY 0.00000 -0.00239 0.04791 -0.00187 0.01811 191 4PZ 0.00000 -0.00012 0.00245 -0.00010 0.00093 192 5PX 0.00000 -0.00004 0.00073 -0.00172 0.02714 193 5PY 0.00000 -0.00066 0.01208 -0.02850 0.00730 194 5PZ 0.00000 -0.00003 0.00062 -0.00146 0.00037 181 182 183 184 185 181 4PY 0.56781 182 4PZ 0.00000 0.42455 183 5PX 0.00000 0.00000 0.05420 184 5PY 0.00203 0.00000 0.00000 0.07096 185 5PZ 0.00000 0.07070 0.00000 0.00000 0.05403 186 10 O 1S -0.00260 -0.00013 0.00003 0.00051 0.00003 187 2S 0.03230 0.00165 0.00009 0.00144 0.00007 188 3S 0.01636 0.00084 0.00101 0.01667 0.00085 189 4PX 0.01811 0.00093 0.01393 -0.00029 -0.00001 190 4PY 0.11848 0.01533 -0.00029 -0.00111 -0.00024 191 4PZ 0.01533 0.02997 -0.00001 -0.00024 0.01404 192 5PX 0.00730 0.00037 0.01218 0.00011 0.00001 193 5PY 0.02306 0.00618 0.00011 0.00228 0.00009 194 5PZ 0.00618 0.02825 0.00001 0.00009 0.01229 186 187 188 189 190 186 10 O 1S 2.11899 187 2S -0.06995 0.59061 188 3S -0.04942 0.44584 0.57023 189 4PX 0.00000 0.00000 0.00000 0.85597 190 4PY 0.00000 0.00000 0.00000 0.00000 0.80336 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.18863 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.11804 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.85650 192 5PX 0.00000 0.17081 193 5PY 0.00000 0.00000 0.07888 194 5PZ 0.18933 0.00000 0.00000 0.17172 Gross orbital populations: 1 1 1 Cu 1S 2.00107 2 2S 0.55274 3 3S -0.66358 4 4PX 1.99484 5 4PY 1.99412 6 4PZ 1.99485 7 5PX 0.32930 8 5PY 0.34898 9 5PZ 0.32909 10 6PX -0.14070 11 6PY 0.45706 12 6PZ -0.14646 13 7D 0 1.66040 14 7D+1 1.64790 15 7D-1 1.61785 16 7D+2 1.65422 17 7D-2 1.63193 18 8D 0 0.30971 19 8D+1 0.31431 20 8D-1 0.31565 21 8D+2 0.30615 22 8D-2 0.31290 23 2 Cu 1S 2.00181 24 2S 0.65635 25 3S 0.22443 26 4PX 1.99467 27 4PY 1.99457 28 4PZ 1.99486 29 5PX 0.07922 30 5PY 0.12056 31 5PZ 0.08359 32 6PX 0.04548 33 6PY 0.03453 34 6PZ 0.04860 35 7D 0 1.65170 36 7D+1 1.63336 37 7D-1 1.65311 38 7D+2 1.65599 39 7D-2 1.62946 40 8D 0 0.31291 41 8D+1 0.30905 42 8D-1 0.31539 43 8D+2 0.31357 44 8D-2 0.31596 45 3 Cu 1S 2.00556 46 2S 0.58010 47 3S 0.17923 48 4PX 1.99447 49 4PY 1.99464 50 4PZ 1.99457 51 5PX 0.09077 52 5PY 0.12752 53 5PZ 0.03909 54 6PX -0.02501 55 6PY -0.04112 56 6PZ 0.01315 57 7D 0 1.65759 58 7D+1 1.65619 59 7D-1 1.65517 60 7D+2 1.65115 61 7D-2 1.64613 62 8D 0 0.32301 63 8D+1 0.32182 64 8D-1 0.32525 65 8D+2 0.32437 66 8D-2 0.32550 67 4 Cu 1S 2.00556 68 2S 0.58009 69 3S 0.17923 70 4PX 1.99423 71 4PY 1.99467 72 4PZ 1.99478 73 5PX 0.05442 74 5PY 0.17132 75 5PZ 0.03166 76 6PX 0.00495 77 6PY -0.07478 78 6PZ 0.01682 79 7D 0 1.66092 80 7D+1 1.65687 81 7D-1 1.66098 82 7D+2 1.63394 83 7D-2 1.65352 84 8D 0 0.32219 85 8D+1 0.32281 86 8D-1 0.32392 87 8D+2 0.32684 88 8D-2 0.32420 89 5 Cu 1S 2.00181 90 2S 0.65636 91 3S 0.22453 92 4PX 1.99498 93 4PY 1.99459 94 4PZ 1.99454 95 5PX 0.05074 96 5PY 0.13594 97 5PZ 0.09668 98 6PX 0.01851 99 6PY 0.04795 100 6PZ 0.06214 101 7D 0 1.64293 102 7D+1 1.66155 103 7D-1 1.58716 104 7D+2 1.66679 105 7D-2 1.66518 106 8D 0 0.31068 107 8D+1 0.31148 108 8D-1 0.31650 109 8D+2 0.31453 110 8D-2 0.31370 111 6 Cu 1S 2.00374 112 2S 0.71352 113 3S 0.26330 114 4PX 1.99456 115 4PY 1.99406 116 4PZ 1.99457 117 5PX 0.05432 118 5PY 0.07362 119 5PZ 0.05413 120 6PX -0.02610 121 6PY 0.02555 122 6PZ -0.02661 123 7D 0 1.64491 124 7D+1 1.65741 125 7D-1 1.65418 126 7D+2 1.64429 127 7D-2 1.64350 128 8D 0 0.32336 129 8D+1 0.32368 130 8D-1 0.32331 131 8D+2 0.32293 132 8D-2 0.32321 133 7 Cu 1S 2.00181 134 2S 0.65637 135 3S 0.22456 136 4PX 1.99470 137 4PY 1.99446 138 4PZ 1.99495 139 5PX 0.11574 140 5PY 0.10336 141 5PZ 0.06427 142 6PX 0.07743 143 6PY 0.02016 144 6PZ 0.03101 145 7D 0 1.66240 146 7D+1 1.63350 147 7D-1 1.67260 148 7D+2 1.59755 149 7D-2 1.65756 150 8D 0 0.31213 151 8D+1 0.31121 152 8D-1 0.31330 153 8D+2 0.31392 154 8D-2 0.31630 155 8 Cu 1S 2.00556 156 2S 0.58010 157 3S 0.17924 158 4PX 1.99490 159 4PY 1.99455 160 4PZ 1.99424 161 5PX 0.03744 162 5PY 0.11028 163 5PZ 0.10966 164 6PX 0.01141 165 6PY -0.02709 166 6PZ -0.03731 167 7D 0 1.65318 168 7D+1 1.66452 169 7D-1 1.63464 170 7D+2 1.65559 171 7D-2 1.65829 172 8D 0 0.32197 173 8D+1 0.32117 174 8D-1 0.32756 175 8D+2 0.32447 176 8D-2 0.32477 177 9 C 1S 1.99854 178 2S 0.81891 179 3S 0.78147 180 4PX 0.67139 181 4PY 0.83749 182 4PZ 0.66975 183 5PX 0.21555 184 5PY 0.06791 185 5PZ 0.21700 186 10 O 1S 1.99926 187 2S 0.97812 188 3S 0.90036 189 4PX 1.10806 190 4PY 1.10679 191 4PZ 1.10808 192 5PX 0.39198 193 5PY 0.20860 194 5PZ 0.39379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 20.851689 -0.285699 -0.329030 -0.329072 -0.285721 0.008812 2 Cu -0.285699 18.968228 0.162054 0.022691 0.047112 -0.001839 3 Cu -0.329030 0.162054 18.810349 0.035793 0.022718 0.043347 4 Cu -0.329072 0.022691 0.035793 18.810395 0.022701 0.043364 5 Cu -0.285721 0.047112 0.022718 0.022701 18.968462 -0.001824 6 Cu 0.008812 -0.001839 0.043347 0.043364 -0.001824 18.848437 7 Cu -0.285737 0.047208 0.022716 0.162049 0.047060 -0.001839 8 Cu -0.329102 0.022718 0.035816 0.035826 0.162091 0.043346 9 C -0.213916 0.106830 0.031016 0.031013 0.106809 -0.003110 10 O 0.020124 -0.020136 0.004377 0.004377 -0.020135 0.000742 7 8 9 10 1 Cu -0.285737 -0.329102 -0.213916 0.020124 2 Cu 0.047208 0.022718 0.106830 -0.020136 3 Cu 0.022716 0.035816 0.031016 0.004377 4 Cu 0.162049 0.035826 0.031013 0.004377 5 Cu 0.047060 0.162091 0.106809 -0.020135 6 Cu -0.001839 0.043346 -0.003110 0.000742 7 Cu 18.968455 0.022702 0.106795 -0.020133 8 Cu 0.022702 18.810365 0.031007 0.004378 9 C 0.106795 0.031007 5.722130 0.359444 10 O -0.020133 0.004378 0.359444 7.862006 Mulliken atomic charges: 1 1 Cu 0.177654 2 Cu -0.069166 3 Cu 0.160845 4 Cu 0.160862 5 Cu -0.069274 6 Cu 0.020563 7 Cu -0.069275 8 Cu 0.160854 9 C -0.278018 10 O -0.195044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.177654 2 Cu -0.069166 3 Cu 0.160845 4 Cu 0.160862 5 Cu -0.069274 6 Cu 0.020563 7 Cu -0.069275 8 Cu 0.160854 9 C -0.278018 10 O -0.195044 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4330.8686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3188 Y= 1.2969 Z= -0.2932 Tot= 1.3673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.0525 YY= -120.8707 ZZ= -114.1165 XY= 1.3897 XZ= -0.2907 YZ= 1.5022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2940 YY= -4.5241 ZZ= 2.2301 XY= 1.3897 XZ= -0.2907 YZ= 1.5022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6592 YYY= 360.5983 ZZZ= -47.5063 XYY= 1.1128 XXY= 115.4502 XXZ= -25.3914 XZZ= 4.6657 YZZ= 120.5551 YYZ= -18.8465 XYZ= -1.2929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1354.5578 YYYY= -2791.2890 ZZZZ= -1387.8729 XXXY= 42.2676 XXXZ= 6.6080 YYYX= 124.5234 YYYZ= 181.9617 ZZZX= -18.7373 ZZZY= 107.5072 XXYY= -657.0243 XXZZ= -454.0442 YYZZ= -641.4822 XXYZ= 26.4038 YYXZ= -27.5223 ZZXY= 21.4029 N-N= 1.991528957701D+03 E-N=-8.093974425981D+03 KE= 1.133059125477D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.21760 29.12622 2 O -10.31467 15.97053 3 O -4.32210 2.68635 4 O -4.32049 2.68654 5 O -4.32049 2.68655 6 O -4.32047 2.68858 7 O -4.28657 2.68712 8 O -4.28657 2.68714 9 O -4.28657 2.68727 10 O -4.26875 2.68683 11 O -2.83221 5.07702 12 O -2.83200 5.08373 13 O -2.83199 5.08373 14 O -2.82994 5.07895 15 O -2.82874 5.07950 16 O -2.82874 5.07951 17 O -2.82711 5.08974 18 O -2.82706 5.09104 19 O -2.82706 5.09104 20 O -2.82306 5.09084 21 O -2.82306 5.09084 22 O -2.82304 5.08969 23 O -2.79646 5.08603 24 O -2.79646 5.08603 25 O -2.79644 5.08645 26 O -2.79395 5.08646 27 O -2.79395 5.08647 28 O -2.79392 5.08776 29 O -2.79251 5.08969 30 O -2.79248 5.09085 31 O -2.79248 5.09085 32 O -2.77744 5.08526 33 O -2.77531 5.08887 34 O -2.77531 5.08887 35 O -1.08951 2.70417 36 O -0.59319 2.20486 37 O -0.45304 2.28957 38 O -0.44864 2.06013 39 O -0.44864 2.06012 40 O -0.33173 5.68692 41 O -0.32493 8.32875 42 O -0.32492 8.32861 43 O -0.32262 8.21736 44 O -0.32262 8.21737 45 O -0.31439 8.52645 46 O -0.30875 8.82493 47 O -0.30875 8.82482 48 O -0.30219 8.41441 49 O -0.30219 8.41519 50 O -0.30215 8.30108 51 O -0.30019 8.89312 52 O -0.30018 8.89422 53 O -0.29958 9.16253 54 O -0.29621 8.85721 55 O -0.29621 8.85713 56 O -0.29423 8.14554 57 O -0.29380 9.44760 58 O -0.28692 9.30712 59 O -0.28692 9.30713 60 O -0.28201 8.05644 61 O -0.26976 9.06985 62 O -0.26976 9.06902 63 O -0.26852 8.94451 64 O -0.26852 8.94484 65 O -0.26815 8.71652 66 O -0.26745 9.30410 67 O -0.26636 9.27892 68 O -0.26636 9.27887 69 O -0.26502 9.38575 70 O -0.26446 8.94343 71 O -0.26325 9.42450 72 O -0.26325 9.42449 73 O -0.26046 9.41659 74 O -0.26046 9.41635 75 O -0.25021 8.97681 76 O -0.25021 8.97677 77 O -0.24962 8.58231 78 O -0.24782 9.20329 79 O -0.24782 9.20343 80 O -0.23921 6.66582 81 O -0.21702 2.94227 82 O -0.21702 2.94222 83 O -0.15579 1.41379 84 V -0.11876 2.16812 85 V -0.11875 2.16823 86 V -0.08272 0.91651 87 V -0.06624 0.67491 88 V -0.06624 0.67499 89 V -0.05361 0.82285 90 V -0.02934 0.87338 91 V -0.02934 0.87336 92 V -0.01038 0.47949 93 V -0.01038 0.47950 94 V -0.00596 0.54877 95 V 0.00758 0.50587 96 V 0.00759 0.50591 97 V 0.01825 0.30992 98 V 0.02789 0.33024 99 V 0.02789 0.33022 100 V 0.03202 0.38396 101 V 0.03305 0.43757 102 V 0.04721 0.28481 103 V 0.04767 0.34465 104 V 0.04767 0.34476 105 V 0.05241 0.41832 106 V 0.05242 0.41831 107 V 0.06431 0.36424 108 V 0.06431 0.36425 109 V 0.06772 0.28217 110 V 0.07002 0.24118 111 V 0.07396 0.42966 112 V 0.07396 0.42957 113 V 0.07627 0.59798 114 V 0.08452 0.28675 115 V 0.08452 0.28674 116 V 0.09712 0.39994 117 V 0.09712 0.39996 118 V 0.10278 0.39311 119 V 0.10423 0.39601 120 V 0.11816 0.85536 121 V 0.12080 0.53119 122 V 0.12081 0.53172 123 V 0.12847 0.48897 124 V 0.12849 0.48844 125 V 0.16445 0.65909 126 V 0.16737 0.96593 127 V 0.16737 0.96590 128 V 0.17010 1.35552 129 V 0.20829 1.29164 130 V 0.23526 1.23302 131 V 0.23526 1.23300 132 V 0.23956 1.19843 133 V 0.26843 1.43061 134 V 0.26846 1.43084 135 V 0.28273 1.55766 136 V 0.28274 1.55774 137 V 0.28508 1.62987 138 V 0.31533 1.59474 139 V 0.38901 1.54781 140 V 0.38903 1.54759 141 V 0.49864 2.99664 142 V 0.63666 2.51064 143 V 0.65523 3.94155 144 V 0.65523 3.94144 145 V 0.67056 4.46995 146 V 0.67057 4.46998 147 V 0.70262 3.93819 148 V 0.70262 3.93824 149 V 0.71213 4.43517 150 V 0.72461 4.08928 151 V 0.72461 4.08927 152 V 0.73101 3.24355 153 V 0.76707 4.29986 154 V 0.76708 4.29985 155 V 0.81752 4.38004 156 V 0.83167 3.88426 157 V 0.83985 4.34745 158 V 0.83986 4.34744 159 V 0.84697 4.16979 160 V 0.89161 4.37733 161 V 0.89161 4.37732 162 V 0.90905 4.38253 163 V 0.90905 4.38254 164 V 0.91770 4.39679 165 V 0.94631 4.41243 166 V 1.00188 4.35772 167 V 1.00189 4.35771 168 V 1.00644 3.66400 169 V 1.02017 3.96001 170 V 1.02171 4.40012 171 V 1.02172 4.40013 172 V 1.02906 4.41707 173 V 1.06015 4.46595 174 V 1.06017 4.46591 175 V 1.08492 4.18997 176 V 1.10746 4.45097 177 V 1.10747 4.45105 178 V 1.17404 4.29889 179 V 1.17406 4.29880 180 V 1.23970 4.21290 181 V 1.28763 4.72240 182 V 1.29346 4.63287 183 V 1.29349 4.63284 184 V 1.32181 4.72587 185 V 1.32182 4.72586 186 V 1.52001 2.69681 187 V 1.77770 1.97275 188 V 2.12636 3.54369 189 V 2.12980 1.40185 190 V 2.12982 1.40183 191 V 3.27976 1.74129 192 V 4.01776 1.79516 193 V 4.01777 1.79516 194 V 7.11753 2.02276 Total kinetic energy from orbitals= 1.133059125477D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 09:40:34 2008, MaxMem= 1258291200 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2755 LenP2D= 11296. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:40:40 2008, MaxMem= 1258291200 cpu: 20.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:40:40 2008, MaxMem= 1258291200 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 Wed Apr 9 09:41:08 2008, MaxMem= 1258291200 cpu: 101.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.25415337D-01 5.10253271D-01-1.15345366D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001896081 0.007814115 -0.001765705 2 29 0.002946349 0.011279155 -0.006798205 3 29 -0.008040151 -0.006069142 0.008449230 4 29 0.011793609 -0.001870379 0.005443886 5 29 -0.002003747 0.012559977 0.004434322 6 29 0.003044558 -0.012387371 0.002808581 7 29 -0.009064324 0.008767237 -0.005092592 8 29 0.000211393 -0.008218077 -0.010217333 9 6 0.014377726 -0.058193353 0.013190565 10 8 -0.011369333 0.046317836 -0.010452749 ------------------------------------------------------------------- Cartesian Forces: Max 0.058193353 RMS 0.015763875 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.001896( 1) 0.007814( 11) -0.001766( 21) 2 Cu 0.002946( 2) 0.011279( 12) -0.006798( 22) 3 Cu -0.008040( 3) -0.006069( 13) 0.008449( 23) 4 Cu 0.011794( 4) -0.001870( 14) 0.005444( 24) 5 Cu -0.002004( 5) 0.012560( 15) 0.004434( 25) 6 Cu 0.003045( 6) -0.012387( 16) 0.002809( 26) 7 Cu -0.009064( 7) 0.008767( 17) -0.005093( 27) 8 Cu 0.000211( 8) -0.008218( 18) -0.010217( 28) 9 C 0.014378( 9) -0.058193( 19) 0.013191( 29) 10 O -0.011369( 10) 0.046318( 20) -0.010453( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.058193353 RMS 0.015763875 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.685411D+00 2 -0.290578D-02 0.699623D+00 3 0.657274D-03 0.110624D-01 0.746027D+00 4 -0.881737D-01 0.473239D-02 0.238512D-02 0.220084D+00 5 0.177405D-01 -0.823536D-01 -0.131582D-01 -0.150730D-01 0.239933D+00 6 -0.292929D-02 -0.350946D-02 -0.787451D-01 -0.361302D-01 -0.202205D-01 7 -0.931912D-01 -0.906928D-02 0.373699D-02 -0.482476D-01 0.220424D-01 8 0.446997D-02 -0.836251D-01 -0.720631D-02 -0.154256D-01 -0.992245D-01 9 -0.179444D-02 0.283640D-02 -0.929762D-01 0.105375D-02 0.158581D-02 10 -0.932525D-01 0.540050D-02 -0.681091D-03 -0.238726D-02 0.458102D-03 11 -0.107352D-01 -0.837780D-01 -0.584398D-02 0.716995D-02 0.706793D-02 12 0.121649D-02 0.128356D-02 -0.927620D-01 0.526675D-02 -0.114739D-02 13 -0.831039D-01 -0.373325D-03 -0.549737D-02 0.775930D-02 0.299568D-02 14 0.212127D-02 -0.771953D-01 0.212444D-01 -0.347348D-03 0.819314D-02 15 -0.200608D-02 0.474774D-02 -0.889732D-01 -0.201912D-02 -0.275407D-02 16 -0.864388D-01 0.277454D-02 -0.627588D-03 0.135133D-01 0.124939D-01 17 0.277454D-02 -0.981999D-01 -0.256352D-02 0.105748D-01 0.189076D-02 18 -0.627586D-03 -0.256352D-02 -0.108953D+00 0.312769D-02 -0.416693D-03 19 -0.767157D-01 -0.334514D-02 0.288290D-02 -0.117413D-01 -0.846684D-02 20 -0.188478D-01 -0.923196D-01 -0.715330D-02 0.904175D-04 0.803669D-02 21 0.470604D-02 -0.305381D-03 -0.802369D-01 0.132274D-01 0.467041D-02 22 -0.925865D-01 -0.365479D-02 -0.139933D-02 0.922443D-02 0.811419D-02 23 -0.105832D-02 -0.836377D-01 0.631195D-02 -0.195069D-03 0.370561D-02 24 0.223450D-02 -0.108583D-01 -0.935683D-01 -0.150170D-03 -0.243161D-02 25 -0.719483D-01 0.644089D-02 -0.145690D-02 -0.109398D+00 -0.214440D-01 26 0.644089D-02 -0.997289D-01 -0.806442D-02 0.813276D-02 -0.857199D-01 27 -0.145690D-02 -0.806442D-02 -0.133557D+00 0.219130D-01 0.201319D-01 28 0.000000D+00 0.000000D+00 0.000000D+00 0.936658D-02 -0.188610D-01 29 0.000000D+00 0.121488D-02 0.537093D-02 0.340620D-03 -0.152880D-02 30 0.000000D+00 0.537094D-02 0.237447D-01 -0.867423D-02 0.137403D-01 6 7 8 9 10 6 0.198133D+00 7 -0.142537D-01 0.145017D+00 8 0.293776D-01 0.327903D-02 0.182805D+00 9 -0.567527D-01 -0.196750D-01 -0.279695D-01 0.146318D+00 10 -0.524425D-02 -0.820905D-02 -0.498886D-02 -0.578194D-02 0.169347D+00 11 0.396091D-02 -0.173625D-02 0.669074D-02 -0.185726D-02 -0.191638D-01 12 0.117466D-01 0.120270D-01 0.240360D-02 0.116385D-01 0.239200D-01 13 0.201472D-01 0.107644D-01 -0.358597D-02 0.965703D-02 0.586190D-02 14 -0.108735D-02 0.280012D-02 0.591401D-02 0.605952D-02 -0.723167D-03 15 -0.888324D-02 -0.192954D-02 0.349164D-02 -0.251139D-03 -0.144966D-02 16 0.234366D-02 -0.350648D-01 0.265400D-01 -0.521173D-02 -0.269358D-01 17 0.100677D-02 -0.952246D-02 -0.274543D-01 0.705562D-02 0.115567D-01 18 0.214047D-01 0.952150D-02 -0.196937D-01 -0.264898D-01 -0.112177D-02 19 -0.680872D-02 0.255230D-02 -0.748950D-02 -0.113970D-02 -0.548634D-01 20 -0.863963D-03 -0.314234D-02 0.298224D-02 -0.180068D-02 -0.134742D-02 21 0.107738D-01 0.606184D-02 0.872855D-02 0.108927D-01 0.361557D-03 22 0.970821D-02 0.754312D-02 0.493418D-02 0.158503D-01 0.523316D-02 23 -0.635504D-02 0.676745D-03 0.870658D-02 0.161382D-02 -0.162020D-02 24 0.349723D-02 -0.154809D-02 -0.339237D-02 -0.612947D-02 -0.443802D-03 25 0.339965D-01 0.182456D-01 -0.805848D-02 0.624586D-02 0.490849D-02 26 -0.180658D-02 -0.565314D-02 0.302600D-02 0.120379D-01 0.105073D-01 27 -0.998550D-01 0.526317D-02 0.138221D-01 0.126766D-01 -0.888593D-02 28 -0.829480D-03 0.590329D-03 0.325147D-03 0.795862D-03 0.297353D-03 29 -0.502405D-03 0.325147D-03 0.179088D-03 0.438353D-03 -0.791649D-04 30 -0.131959D-02 0.795862D-03 0.438353D-03 0.107296D-02 -0.673163D-03 11 12 13 14 15 11 0.172216D+00 12 -0.145708D-01 0.132577D+00 13 0.535658D-02 -0.134650D-01 0.168455D+00 14 0.728050D-02 0.154196D-02 -0.169067D-01 0.244569D+00 15 0.208402D-02 0.328488D-02 0.119313D-01 0.225284D-02 0.245127D+00 16 -0.314216D-01 0.393254D-02 0.217287D-01 0.582085D-02 -0.392667D-02 17 -0.356241D-01 0.606346D-02 0.545283D-02 0.444867D-02 0.932005D-02 18 -0.129211D-01 -0.264490D-01 -0.444174D-02 0.117538D-01 0.106313D-01 19 0.433059D-01 -0.488974D-02 0.335594D-02 -0.206508D-02 -0.509997D-03 20 -0.914486D-01 0.365321D-02 -0.440816D-02 0.645991D-02 -0.145601D-02 21 0.233777D-01 -0.579128D-01 -0.212769D-01 -0.973534D-02 -0.274666D-02 22 -0.607033D-02 -0.181119D-01 -0.573686D-01 0.139856D-01 0.604753D-02 23 0.599498D-02 -0.530039D-02 0.680028D-02 -0.102350D+00 -0.208460D-01 24 -0.156850D-02 -0.110791D-02 -0.400860D-02 0.266703D-01 -0.445060D-01 25 0.133739D-01 -0.922305D-02 -0.760829D-01 -0.219593D-02 -0.774617D-02 26 0.115794D-01 0.589358D-02 0.347609D-02 -0.919660D-01 -0.230752D-03 27 0.715983D-02 0.174604D-01 0.192022D-03 -0.377395D-01 -0.126924D+00 28 -0.791649D-04 -0.673163D-03 -0.137000D-02 -0.248962D-02 0.160841D-02 29 0.210762D-04 0.179218D-03 0.119273D-02 -0.535323D-02 0.339056D-02 30 0.179218D-03 0.152394D-02 0.676198D-02 -0.209606D-01 0.132414D-01 16 17 18 19 20 16 0.126306D+00 17 -0.147289D-01 0.183148D+00 18 0.333162D-02 -0.111212D-01 0.136497D+00 19 0.188865D-01 -0.229672D-02 -0.179183D-02 0.233423D+00 20 -0.458381D-02 -0.468824D-02 0.129659D-02 0.329013D-02 0.247108D+00 21 -0.152286D-02 0.230686D-02 0.226105D-01 0.306883D-01 -0.842929D-02 22 -0.281000D-01 -0.289969D-02 -0.820398D-02 0.926148D-02 -0.558621D-02 23 0.401614D-02 -0.237146D-01 0.318185D-01 0.664698D-03 0.986421D-03 24 0.147494D-02 -0.139153D-01 -0.371943D-01 -0.603399D-03 -0.454591D-03 25 -0.389566D-02 -0.911096D-03 0.206086D-03 -0.125408D+00 0.110223D-01 26 -0.911096D-03 0.193860D-03 0.184727D-02 -0.242265D-01 -0.849802D-01 27 0.206084D-03 0.184727D-02 0.794274D-02 -0.192510D-01 0.599827D-02 28 0.000000D+00 0.000000D+00 0.000000D+00 0.124912D-02 0.235129D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.628991D-03 0.786364D-02 30 0.000000D+00 0.000000D+00 0.000000D+00 0.142314D-02 0.920978D-02 21 22 23 24 25 21 0.177620D+00 22 -0.758105D-02 0.123386D+00 23 -0.101429D-01 -0.129649D-01 0.192988D+00 24 0.617939D-02 0.228065D-02 0.159960D-01 0.157766D+00 25 -0.233963D-01 0.216809D-01 0.331543D-02 0.102492D-02 0.458919D+00 26 -0.957199D-02 0.377671D-02 -0.275612D-02 -0.999035D-02 -0.145021D+00 27 -0.845853D-01 0.167051D-02 -0.130408D-01 0.150235D-01 0.328031D-01 28 -0.126804D-02 0.172562D-02 0.365203D-03 -0.260946D-03 -0.117021D+00 29 -0.898613D-03 0.365204D-03 0.772900D-04 -0.552255D-04 0.143478D+00 30 -0.259456D-02 -0.260946D-03 -0.552255D-04 0.394599D-04 -0.324540D-01 26 27 28 29 30 26 0.101914D+01 27 -0.107034D+00 0.570155D+00 28 0.143478D+00 -0.324540D-01 0.105162D+00 29 -0.668785D+00 0.116919D+00 -0.146252D+00 0.666311D+00 30 0.116919D+00 -0.178336D+00 0.330814D-01 -0.124842D+00 0.142628D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.685411D+00 2 -0.881737D-01 0.220084D+00 3 -0.931912D-01 -0.482476D-01 0.145017D+00 4 -0.932525D-01 -0.238726D-02 -0.820905D-02 0.169347D+00 5 -0.831039D-01 0.775930D-02 0.107644D-01 0.586190D-02 0.168455D+00 6 -0.864388D-01 0.135133D-01 -0.350648D-01 -0.269358D-01 0.217287D-01 7 -0.767157D-01 -0.117413D-01 0.255230D-02 -0.548634D-01 0.335594D-02 8 -0.925865D-01 0.922443D-02 0.754312D-02 0.523316D-02 -0.573686D-01 9 -0.719483D-01 -0.109398D+00 0.182456D-01 0.490849D-02 -0.760829D-01 10 0.000000D+00 0.936658D-02 0.590329D-03 0.297353D-03 -0.137000D-02 11 -0.290578D-02 0.473239D-02 -0.906928D-02 0.540050D-02 -0.373325D-03 12 0.177405D-01 -0.150730D-01 0.220424D-01 0.458102D-03 0.299568D-02 13 0.446997D-02 -0.154256D-01 0.327903D-02 -0.498886D-02 -0.358597D-02 14 -0.107352D-01 0.716995D-02 -0.173625D-02 -0.191638D-01 0.535658D-02 15 0.212127D-02 -0.347348D-03 0.280012D-02 -0.723167D-03 -0.169067D-01 16 0.277454D-02 0.105748D-01 -0.952246D-02 0.115567D-01 0.545283D-02 17 -0.188478D-01 0.904175D-04 -0.314234D-02 -0.134742D-02 -0.440816D-02 18 -0.105832D-02 -0.195069D-03 0.676745D-03 -0.162020D-02 0.680028D-02 19 0.644089D-02 0.813276D-02 -0.565314D-02 0.105073D-01 0.347609D-02 20 0.000000D+00 0.340620D-03 0.325147D-03 -0.791649D-04 0.119273D-02 21 0.657274D-03 0.238512D-02 0.373699D-02 -0.681091D-03 -0.549737D-02 22 -0.292929D-02 -0.361302D-01 -0.142537D-01 -0.524425D-02 0.201472D-01 23 -0.179444D-02 0.105375D-02 -0.196750D-01 -0.578194D-02 0.965703D-02 24 0.121649D-02 0.526675D-02 0.120270D-01 0.239200D-01 -0.134650D-01 25 -0.200608D-02 -0.201912D-02 -0.192954D-02 -0.144966D-02 0.119313D-01 26 -0.627586D-03 0.312769D-02 0.952150D-02 -0.112177D-02 -0.444174D-02 27 0.470604D-02 0.132274D-01 0.606184D-02 0.361557D-03 -0.212769D-01 28 0.223450D-02 -0.150170D-03 -0.154809D-02 -0.443802D-03 -0.400860D-02 29 -0.145690D-02 0.219130D-01 0.526317D-02 -0.888593D-02 0.192022D-03 30 0.000000D+00 -0.867423D-02 0.795862D-03 -0.673163D-03 0.676198D-02 6 7 8 9 10 6 0.126306D+00 7 0.188865D-01 0.233423D+00 8 -0.281000D-01 0.926148D-02 0.123386D+00 9 -0.389566D-02 -0.125408D+00 0.216809D-01 0.458919D+00 10 0.000000D+00 0.124912D-02 0.172562D-02 -0.117021D+00 0.105162D+00 11 0.277454D-02 -0.334514D-02 -0.365479D-02 0.644089D-02 0.000000D+00 12 0.124939D-01 -0.846684D-02 0.811419D-02 -0.214440D-01 -0.188610D-01 13 0.265400D-01 -0.748950D-02 0.493418D-02 -0.805848D-02 0.325147D-03 14 -0.314216D-01 0.433059D-01 -0.607033D-02 0.133739D-01 -0.791649D-04 15 0.582085D-02 -0.206508D-02 0.139856D-01 -0.219593D-02 -0.248962D-02 16 -0.147289D-01 -0.229672D-02 -0.289969D-02 -0.911096D-03 0.000000D+00 17 -0.458381D-02 0.329013D-02 -0.558621D-02 0.110223D-01 0.235129D-01 18 0.401614D-02 0.664698D-03 -0.129649D-01 0.331543D-02 0.365203D-03 19 -0.911096D-03 -0.242265D-01 0.377671D-02 -0.145021D+00 0.143478D+00 20 0.000000D+00 0.628991D-03 0.365204D-03 0.143478D+00 -0.146252D+00 21 -0.627588D-03 0.288290D-02 -0.139933D-02 -0.145690D-02 0.000000D+00 22 0.234366D-02 -0.680872D-02 0.970821D-02 0.339965D-01 -0.829480D-03 23 -0.521173D-02 -0.113970D-02 0.158503D-01 0.624586D-02 0.795862D-03 24 0.393254D-02 -0.488974D-02 -0.181119D-01 -0.922305D-02 -0.673163D-03 25 -0.392667D-02 -0.509997D-03 0.604753D-02 -0.774617D-02 0.160841D-02 26 0.333162D-02 -0.179183D-02 -0.820398D-02 0.206086D-03 0.000000D+00 27 -0.152286D-02 0.306883D-01 -0.758105D-02 -0.233963D-01 -0.126804D-02 28 0.147494D-02 -0.603399D-03 0.228065D-02 0.102492D-02 -0.260946D-03 29 0.206084D-03 -0.192510D-01 0.167051D-02 0.328031D-01 -0.324540D-01 30 0.000000D+00 0.142314D-02 -0.260946D-03 -0.324540D-01 0.330814D-01 11 12 13 14 15 11 0.699623D+00 12 -0.823536D-01 0.239933D+00 13 -0.836251D-01 -0.992245D-01 0.182805D+00 14 -0.837780D-01 0.706793D-02 0.669074D-02 0.172216D+00 15 -0.771953D-01 0.819314D-02 0.591401D-02 0.728050D-02 0.244569D+00 16 -0.981999D-01 0.189076D-02 -0.274543D-01 -0.356241D-01 0.444867D-02 17 -0.923196D-01 0.803669D-02 0.298224D-02 -0.914486D-01 0.645991D-02 18 -0.836377D-01 0.370561D-02 0.870658D-02 0.599498D-02 -0.102350D+00 19 -0.997289D-01 -0.857199D-01 0.302600D-02 0.115794D-01 -0.919660D-01 20 0.121488D-02 -0.152880D-02 0.179088D-03 0.210762D-04 -0.535323D-02 21 0.110624D-01 -0.131582D-01 -0.720631D-02 -0.584398D-02 0.212444D-01 22 -0.350946D-02 -0.202205D-01 0.293776D-01 0.396091D-02 -0.108735D-02 23 0.283640D-02 0.158581D-02 -0.279695D-01 -0.185726D-02 0.605952D-02 24 0.128356D-02 -0.114739D-02 0.240360D-02 -0.145708D-01 0.154196D-02 25 0.474774D-02 -0.275407D-02 0.349164D-02 0.208402D-02 0.225284D-02 26 -0.256352D-02 -0.416693D-03 -0.196937D-01 -0.129211D-01 0.117538D-01 27 -0.305381D-03 0.467041D-02 0.872855D-02 0.233777D-01 -0.973534D-02 28 -0.108583D-01 -0.243161D-02 -0.339237D-02 -0.156850D-02 0.266703D-01 29 -0.806442D-02 0.201319D-01 0.138221D-01 0.715983D-02 -0.377395D-01 30 0.537094D-02 0.137403D-01 0.438353D-03 0.179218D-03 -0.209606D-01 16 17 18 19 20 16 0.183148D+00 17 -0.468824D-02 0.247108D+00 18 -0.237146D-01 0.986421D-03 0.192988D+00 19 0.193860D-03 -0.849802D-01 -0.275612D-02 0.101914D+01 20 0.000000D+00 0.786364D-02 0.772900D-04 -0.668785D+00 0.666311D+00 21 -0.256352D-02 -0.715330D-02 0.631195D-02 -0.806442D-02 0.537093D-02 22 0.100677D-02 -0.863963D-03 -0.635504D-02 -0.180658D-02 -0.502405D-03 23 0.705562D-02 -0.180068D-02 0.161382D-02 0.120379D-01 0.438353D-03 24 0.606346D-02 0.365321D-02 -0.530039D-02 0.589358D-02 0.179218D-03 25 0.932005D-02 -0.145601D-02 -0.208460D-01 -0.230752D-03 0.339056D-02 26 -0.111212D-01 0.129659D-02 0.318185D-01 0.184727D-02 0.000000D+00 27 0.230686D-02 -0.842929D-02 -0.101429D-01 -0.957199D-02 -0.898613D-03 28 -0.139153D-01 -0.454591D-03 0.159960D-01 -0.999035D-02 -0.552255D-04 29 0.184727D-02 0.599827D-02 -0.130408D-01 -0.107034D+00 0.116919D+00 30 0.000000D+00 0.920978D-02 -0.552255D-04 0.116919D+00 -0.124842D+00 21 22 23 24 25 21 0.746027D+00 22 -0.787451D-01 0.198133D+00 23 -0.929762D-01 -0.567527D-01 0.146318D+00 24 -0.927620D-01 0.117466D-01 0.116385D-01 0.132577D+00 25 -0.889732D-01 -0.888324D-02 -0.251139D-03 0.328488D-02 0.245127D+00 26 -0.108953D+00 0.214047D-01 -0.264898D-01 -0.264490D-01 0.106313D-01 27 -0.802369D-01 0.107738D-01 0.108927D-01 -0.579128D-01 -0.274666D-02 28 -0.935683D-01 0.349723D-02 -0.612947D-02 -0.110791D-02 -0.445060D-01 29 -0.133557D+00 -0.998550D-01 0.126766D-01 0.174604D-01 -0.126924D+00 30 0.237447D-01 -0.131959D-02 0.107296D-02 0.152394D-02 0.132414D-01 26 27 28 29 30 26 0.136497D+00 27 0.226105D-01 0.177620D+00 28 -0.371943D-01 0.617939D-02 0.157766D+00 29 0.794274D-02 -0.845853D-01 0.150235D-01 0.570155D+00 30 0.000000D+00 -0.259456D-02 0.394599D-04 -0.178336D+00 0.142628D+00 Leave Link 716 at Wed Apr 9 09:41:08 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.07145 0.09362 0.12645 0.13190 0.13525 Eigenvalues --- 0.14225 0.14703 0.14998 0.18559 0.20186 Eigenvalues --- 0.20813 0.21655 0.24525 0.24809 0.29100 Eigenvalues --- 0.32581 0.32843 0.35868 0.54375 0.63289 Eigenvalues --- 0.77287 0.77725 0.87478 1.66748 RFO step: Lambda=-8.79699930D-03. Linear search not attempted -- first point. TrRot= 0.000173 -0.000727 0.000152 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19423 -0.00190 0.00000 -0.00040 -0.00024 -0.19446 Y1 -1.27758 0.00781 0.00000 0.00169 0.00097 -1.27661 Z1 0.14740 -0.00177 0.00000 -0.00039 -0.00024 0.14716 X2 3.44320 0.00295 0.00000 0.00457 0.00472 3.44792 Y2 -4.02072 0.01128 0.00000 0.03319 0.03244 -3.98827 Z2 -1.42995 -0.00680 0.00000 -0.01693 -0.01678 -1.44673 X3 3.12511 -0.00804 0.00000 -0.05184 -0.05166 3.07345 Y3 0.34286 -0.00607 0.00000 -0.01621 -0.01696 0.32590 Z3 -2.97674 0.00845 0.00000 0.04506 0.04521 -2.93153 X4 -4.62028 0.01179 0.00000 0.06421 0.06437 -4.55590 Y4 -1.29634 -0.00187 0.00000 0.00846 0.00776 -1.28858 Z4 -1.80549 0.00544 0.00000 0.02742 0.02758 -1.77791 X5 0.88066 -0.00200 0.00000 -0.00641 -0.00625 0.87441 Y5 -3.33849 0.01256 0.00000 0.03606 0.03533 -3.30316 Z5 4.37125 0.00443 0.00000 0.00807 0.00823 4.37948 X6 -1.32226 0.00304 0.00000 0.01969 0.01989 -1.30237 Y6 3.31089 -0.01239 0.00000 -0.08002 -0.08074 3.23015 Z6 -0.89049 0.00281 0.00000 0.01816 0.01831 -0.87218 X7 -2.72995 -0.00906 0.00000 -0.02224 -0.02210 -2.75205 Y7 -5.32718 0.00877 0.00000 0.02759 0.02688 -5.30030 Z7 -0.49645 -0.00509 0.00000 -0.01334 -0.01319 -0.50964 X8 -0.09008 0.00021 0.00000 -0.00345 -0.00327 -0.09334 Y8 1.19885 -0.00822 0.00000 -0.02885 -0.02958 1.16927 Z8 4.30198 -0.01022 0.00000 -0.06416 -0.06401 4.23797 X9 0.82679 0.01438 0.00000 0.00475 0.00489 0.83168 Y9 -5.43074 -0.05819 0.00000 -0.01880 -0.01953 -5.45027 Z9 1.08683 0.01319 0.00000 0.00432 0.00447 1.09130 X10 1.39083 -0.01137 0.00000 -0.01049 -0.01036 1.38047 Y10 -7.72506 0.04632 0.00000 0.04416 0.04343 -7.68163 Z10 1.60579 -0.01045 0.00000 -0.00973 -0.00958 1.59621 Item Value Threshold Converged? Maximum Force 0.058193 0.000450 NO RMS Force 0.015764 0.000300 NO Maximum Displacement 0.080740 0.001800 NO RMS Displacement 0.030986 0.001200 NO Predicted change in Energy=-4.525225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:41:09 2008, MaxMem= 1258291200 cpu: 0.4 (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 -0.102904 -0.675555 0.077874 2 29 0 1.824561 -2.110504 -0.765574 3 29 0 1.626398 0.172460 -1.551297 4 29 0 -2.410881 -0.681889 -0.940830 5 29 0 0.462716 -1.747958 2.317522 6 29 0 -0.689186 1.709323 -0.461538 7 29 0 -1.456320 -2.804799 -0.269692 8 29 0 -0.049394 0.618751 2.242639 9 6 0 0.440107 -2.884160 0.577489 10 8 0 0.730513 -4.064944 0.844680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.546685 0.000000 3 Cu 2.522660 2.422509 0.000000 4 Cu 2.522807 4.473323 4.171595 0.000000 5 Cu 2.546762 3.389917 4.473244 4.473356 0.000000 6 Cu 2.514426 4.582842 2.985206 2.985272 4.582886 7 Cu 2.546805 3.390004 4.473224 2.422469 3.390175 8 Cu 2.522756 4.473240 4.171498 4.171661 2.422637 9 C 2.328608 2.078239 3.909212 3.909402 2.078264 10 O 3.573589 2.758568 4.949637 4.949895 2.758515 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.582859 0.000000 8 Cu 2.985172 4.473470 0.000000 9 C 4.843033 2.078570 3.909312 0.000000 10 O 6.088015 2.758992 4.949701 1.244981 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.2779380 0.2331353 0.2331232 Leave Link 202 at Wed Apr 9 09:41:09 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2008.5256796849 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:41:09 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2756 LenP2D= 11384. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:41:12 2008, MaxMem= 1258291200 cpu: 9.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:41:12 2008, MaxMem= 1258291200 cpu: 0.2 (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= -1438.19645061823 Leave Link 401 at Wed Apr 9 09:41:15 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1682.64449771480 DIIS: error= 4.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.64449771480 IErMin= 1 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.043 Goal= None Shift= 0.000 GapD= 0.043 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.80D-04 MaxDP=4.35D-02 OVMax= 1.22D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.64491029978 Delta-E= -0.000412584973 Rises=F Damp=T DIIS: error= 3.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.64491029978 IErMin= 2 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 5.59D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: -0.901D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.870D+00 0.187D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.05D-04 MaxDP=2.69D-02 DE=-4.13D-04 OVMax= 1.86D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.64477345695 Delta-E= 0.000136842825 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.64491029978 IErMin= 3 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 5.59D-04 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.143D+01 0.196D+01 0.470D+00 Coeff-En: 0.000D+00 0.558D+00 0.442D+00 Coeff: -0.236D+00 0.789D+00 0.447D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.10D-04 MaxDP=2.23D-02 DE= 1.37D-04 OVMax= 3.14D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.64315163781 Delta-E= 0.001621819142 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -1682.64491029978 IErMin= 3 ErrMin= 2.58D-03 ErrMax= 3.50D-03 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 5.59D-04 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.317D+00 0.430D+00 0.565D+00 0.323D+00 Coeff-En: 0.000D+00 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.459D-01 0.622D-01 0.611D+00 0.373D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=1.16D-02 DE= 1.62D-03 OVMax= 1.96D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.64611817020 Delta-E= -0.002966532395 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.64611817020 IErMin= 5 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 5.59D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.875D-01-0.126D+00 0.397D+00 0.228D+00 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.843D-01 0.000D+00 0.916D+00 Coeff: 0.869D-01-0.125D+00 0.395D+00 0.227D+00 0.417D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=2.10D-03 DE=-2.97D-03 OVMax= 2.09D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.64618989910 Delta-E= -0.000071728892 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.64618989910 IErMin= 6 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 5.23D-06 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.135D+00-0.190D+00 0.220D+00 0.123D+00 0.350D+00 0.361D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.135D+00-0.189D+00 0.220D+00 0.122D+00 0.350D+00 0.362D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.05D-04 DE=-7.17D-05 OVMax= 1.27D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.64619583523 Delta-E= -0.000005936135 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.64619583523 IErMin= 7 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 5.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-01-0.110D+00 0.545D-01 0.272D-01 0.161D+00 0.268D+00 Coeff-Com: 0.520D+00 Coeff: 0.801D-01-0.110D+00 0.545D-01 0.272D-01 0.161D+00 0.268D+00 Coeff: 0.520D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=1.17D-04 DE=-5.94D-06 OVMax= 2.17D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.64619619360 Delta-E= -0.000000358365 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.64619619360 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 5.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-01-0.446D-01 0.769D-02 0.440D-02 0.536D-01 0.134D+00 Coeff-Com: 0.341D+00 0.470D+00 Coeff: 0.330D-01-0.446D-01 0.769D-02 0.440D-02 0.536D-01 0.134D+00 Coeff: 0.341D+00 0.470D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=1.01D-04 DE=-3.58D-07 OVMax= 1.19D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.64619627834 Delta-E= -0.000000084744 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.64619627834 IErMin= 9 ErrMin= 8.01D-06 ErrMax= 8.01D-06 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-02-0.127D-01-0.567D-02-0.351D-03 0.751D-03 0.382D-01 Coeff-Com: 0.106D+00 0.381D+00 0.483D+00 Coeff: 0.958D-02-0.127D-01-0.567D-02-0.351D-03 0.751D-03 0.382D-01 Coeff: 0.106D+00 0.381D+00 0.483D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=6.50D-05 DE=-8.47D-08 OVMax= 6.08D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.64619631084 Delta-E= -0.000000032496 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.64619631084 IErMin=10 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-02-0.568D-02-0.534D-02-0.718D-03-0.470D-02 0.174D-01 Coeff-Com: 0.523D-01 0.248D+00 0.330D+00 0.364D+00 Coeff: 0.439D-02-0.568D-02-0.534D-02-0.718D-03-0.470D-02 0.174D-01 Coeff: 0.523D-01 0.248D+00 0.330D+00 0.364D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=1.08D-05 DE=-3.25D-08 OVMax= 2.95D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.64619631392 Delta-E= -0.000000003085 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.64619631392 IErMin=11 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 5.95D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.813D-04-0.250D-02-0.272D-03-0.529D-02-0.236D-02 Coeff-Com: -0.232D-02 0.708D-01 0.926D-01 0.277D+00 0.573D+00 Coeff: 0.137D-03-0.813D-04-0.250D-02-0.272D-03-0.529D-02-0.236D-02 Coeff: -0.232D-02 0.708D-01 0.926D-01 0.277D+00 0.573D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=8.72D-06 DE=-3.09D-09 OVMax= 1.56D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.64619631445 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.64619631445 IErMin=12 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-03 0.819D-03-0.600D-03-0.281D-04-0.235D-02-0.488D-02 Coeff-Com: -0.989D-02-0.285D-02-0.408D-02 0.130D+00 0.389D+00 0.505D+00 Coeff: -0.591D-03 0.819D-03-0.600D-03-0.281D-04-0.235D-02-0.488D-02 Coeff: -0.989D-02-0.285D-02-0.408D-02 0.130D+00 0.389D+00 0.505D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.01D-06 DE=-5.24D-10 OVMax= 4.19D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.64619631452 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.64619631452 IErMin=13 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 8.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.527D-03-0.102D-03 0.825D-05-0.932D-03-0.268D-02 Coeff-Com: -0.574D-02-0.937D-02-0.729D-02 0.425D-01 0.148D+00 0.360D+00 Coeff-Com: 0.475D+00 Coeff: -0.391D-03 0.527D-03-0.102D-03 0.825D-05-0.932D-03-0.268D-02 Coeff: -0.574D-02-0.937D-02-0.729D-02 0.425D-01 0.148D+00 0.360D+00 Coeff: 0.475D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=2.11D-06 DE=-7.19D-11 OVMax= 5.63D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.64619631454 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.64619631454 IErMin=14 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-04 0.112D-03 0.991D-04 0.137D-04 0.206D-04-0.182D-03 Coeff-Com: -0.154D-02-0.610D-02-0.470D-02-0.821D-02 0.119D-01 0.101D+00 Coeff-Com: 0.281D+00 0.626D+00 Coeff: -0.860D-04 0.112D-03 0.991D-04 0.137D-04 0.206D-04-0.182D-03 Coeff: -0.154D-02-0.610D-02-0.470D-02-0.821D-02 0.119D-01 0.101D+00 Coeff: 0.281D+00 0.626D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=6.63D-07 DE=-2.55D-11 OVMax= 2.42D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.64619631455 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.71D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.64619631455 IErMin=15 ErrMin= 9.71D-09 ErrMax= 9.71D-09 EMaxC= 1.00D-01 BMatC= 3.81D-14 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.236D-04 0.566D-05-0.289D-05 0.616D-04 0.112D-03 Coeff-Com: 0.279D-03 0.772D-03 0.322D-05-0.241D-02-0.600D-02-0.214D-01 Coeff-Com: -0.144D-01-0.413D-01 0.108D+01 Coeff: 0.175D-04-0.236D-04 0.566D-05-0.289D-05 0.616D-04 0.112D-03 Coeff: 0.279D-03 0.772D-03 0.322D-05-0.241D-02-0.600D-02-0.214D-01 Coeff: -0.144D-01-0.413D-01 0.108D+01 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=1.52D-07 DE=-5.46D-12 OVMax= 1.13D-06 SCF Done: E(RB+HF-LYP) = -1682.64619631 A.U. after 15 cycles Convg = 0.8379D-08 -V/T = 2.4850 S**2 = 0.0000 KE= 1.133064711594D+03 PE=-8.127881174693D+03 EE= 3.303644587099D+03 Leave Link 502 at Wed Apr 9 09:42:09 2008, MaxMem= 1258291200 cpu: 152.2 (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= 2775 NPrTT= 15425 LenC2= 2756 LenP2D= 11384. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:42:17 2008, MaxMem= 1258291200 cpu: 20.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:42:18 2008, MaxMem= 1258291200 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 Wed Apr 9 09:42:45 2008, MaxMem= 1258291200 cpu: 101.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.02354138D-01 4.16736874D-01-9.41381539D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001225414 0.005020164 -0.001120729 2 29 0.002839468 0.009643089 -0.006050544 3 29 -0.007024807 -0.003486589 0.006648200 4 29 0.009370106 -0.000037190 0.004187934 5 29 -0.001678365 0.010802740 0.004168996 6 29 0.002510150 -0.010202229 0.002313102 7 29 -0.007992492 0.007333752 -0.004479418 8 29 -0.000187783 -0.005282650 -0.008815596 9 6 0.007139793 -0.029108903 0.006588497 10 8 -0.003750656 0.015317816 -0.003440442 ------------------------------------------------------------------- Cartesian Forces: Max 0.029108903 RMS 0.008316518 Leave Link 716 at Wed Apr 9 09:42:45 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.62D+00 RLast= 1.70D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.03075 0.07151 0.09371 0.12645 0.13190 Eigenvalues --- 0.13797 0.14702 0.14999 0.18557 0.19517 Eigenvalues --- 0.20185 0.21652 0.24523 0.24807 0.28448 Eigenvalues --- 0.32577 0.32835 0.34540 0.54397 0.63309 Eigenvalues --- 0.77288 0.77691 0.87485 1.61864 RFO step: Lambda=-4.26565319D-03. Quartic linear search produced a step of 1.41849. TrRot= -0.001079 0.004421 -0.001014 0.000002 0.000003 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19446 -0.00123 -0.00033 -0.00034 -0.00175 -0.19621 Y1 -1.27661 0.00502 0.00137 0.00129 0.00709 -1.26953 Z1 0.14716 -0.00112 -0.00034 -0.00028 -0.00164 0.14552 X2 3.44792 0.00284 0.00670 0.00975 0.01538 3.46330 Y2 -3.98827 0.00964 0.04602 0.04438 0.09484 -3.89343 Z2 -1.44673 -0.00605 -0.02380 -0.02543 -0.05025 -1.49698 X3 3.07345 -0.00702 -0.07328 -0.07790 -0.15227 2.92117 Y3 0.32590 -0.00349 -0.02405 0.00699 -0.01264 0.31327 Z3 -2.93153 0.00665 0.06413 0.05511 0.11822 -2.81330 X4 -4.55590 0.00937 0.09131 0.08062 0.17086 -4.38505 Y4 -1.28858 -0.00004 0.01100 0.04029 0.05570 -1.23289 Z4 -1.77791 0.00419 0.03912 0.03143 0.06955 -1.70836 X5 0.87441 -0.00168 -0.00887 -0.00844 -0.01837 0.85604 Y5 -3.30316 0.01080 0.05011 0.04904 0.10357 -3.19959 Z5 4.37948 0.00417 0.01167 0.01518 0.02584 4.40532 X6 -1.30237 0.00251 0.02821 0.02371 0.05082 -1.25155 Y6 3.23015 -0.01020 -0.11453 -0.09593 -0.20604 3.02411 Z6 -0.87218 0.00231 0.02597 0.02181 0.04677 -0.82541 X7 -2.75205 -0.00799 -0.03135 -0.03289 -0.06530 -2.81734 Y7 -5.30030 0.00733 0.03812 0.03501 0.07754 -5.22276 Z7 -0.50964 -0.00448 -0.01871 -0.01945 -0.03916 -0.54881 X8 -0.09334 -0.00019 -0.00463 -0.01161 -0.01731 -0.11065 Y8 1.16927 -0.00528 -0.04195 -0.01049 -0.04803 1.12124 Z8 4.23797 -0.00882 -0.09079 -0.09461 -0.18641 4.05156 X9 0.83168 0.00714 0.00694 0.01071 0.01659 0.84828 Y9 -5.45027 -0.02911 -0.02770 -0.04499 -0.06827 -5.51855 Z9 1.09130 0.00659 0.00634 0.01016 0.01549 1.10678 X10 1.38047 -0.00375 -0.01469 0.01708 0.00134 1.38181 Y10 -7.68163 0.01532 0.06160 -0.06980 -0.00377 -7.68540 Z10 1.59621 -0.00344 -0.01358 0.01621 0.00161 1.59782 Item Value Threshold Converged? Maximum Force 0.029109 0.000450 NO RMS Force 0.008317 0.000300 NO Maximum Displacement 0.206038 0.001800 NO RMS Displacement 0.081564 0.001200 NO Predicted change in Energy=-9.087261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:42:45 2008, MaxMem= 1258291200 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 -0.103828 -0.671805 0.077007 2 29 0 1.832701 -2.060316 -0.792168 3 29 0 1.545819 0.165773 -1.488736 4 29 0 -2.320467 -0.652415 -0.904027 5 29 0 0.452996 -1.693149 2.331194 6 29 0 -0.662292 1.600293 -0.436788 7 29 0 -1.490874 -2.763765 -0.290417 8 29 0 -0.058555 0.593336 2.143994 9 6 0 0.448889 -2.920289 0.585684 10 8 0 0.731223 -4.066938 0.845530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.536449 0.000000 3 Cu 2.423722 2.350103 0.000000 4 Cu 2.424106 4.386742 3.994933 0.000000 5 Cu 2.536642 3.434208 4.386538 4.386556 0.000000 6 Cu 2.395474 4.444248 2.835523 2.835939 4.444362 7 Cu 2.536768 3.434057 4.386305 2.350008 3.434777 8 Cu 2.423853 4.386315 3.994190 3.994818 2.350477 9 C 2.370638 2.133768 3.876887 3.877089 2.133704 10 O 3.579786 2.814576 4.901858 4.902319 2.814157 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.444431 0.000000 8 Cu 2.835295 4.387256 0.000000 9 C 4.766112 2.134182 3.877033 0.000000 10 O 5.975260 2.815378 4.901827 1.209148 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.2893802 0.2443966 0.2443582 Leave Link 202 at Wed Apr 9 09:42:45 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2050.1495074111 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:42:46 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2758 LenP2D= 11513. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:42:49 2008, MaxMem= 1258291200 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:42:49 2008, MaxMem= 1258291200 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= -1460.54000839391 Leave Link 401 at Wed Apr 9 09:42:52 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1682.64834377300 DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.64834377300 IErMin= 1 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 5.22D-03 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.84D-03 MaxDP=2.74D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.60638831062 Delta-E= 3.041955462380 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.23D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.64834377300 IErMin= 1 ErrMin= 1.31D-02 ErrMax= 1.23D-01 EMaxC= 1.00D+00 BMatC= 3.91D+00 BMatP= 5.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+01-0.593D-02 Coeff: 0.101D+01-0.593D-02 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.91D-03 MaxDP=1.62D-01 DE= 3.04D+00 OVMax= 1.63D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.65233787448 Delta-E= -3.045949563859 Rises=F Damp=F DIIS: error= 3.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.65233787448 IErMin= 3 ErrMin= 3.44D-03 ErrMax= 3.44D-03 EMaxC= 1.00D+00 BMatC= 3.16D-03 BMatP= 5.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D+00 0.178D-02 0.601D+00 Coeff: 0.397D+00 0.178D-02 0.601D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.03D-04 MaxDP=2.76D-02 DE=-3.05D+00 OVMax= 2.53D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.65084676348 Delta-E= 0.001491110993 Rises=F Damp=F DIIS: error= 4.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.65233787448 IErMin= 3 ErrMin= 3.44D-03 ErrMax= 4.38D-03 EMaxC= 1.00D+00 BMatC= 4.51D-03 BMatP= 3.16D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01 0.468D-02 0.542D+00 0.430D+00 Coeff: 0.232D-01 0.468D-02 0.542D+00 0.430D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=2.06D-02 DE= 1.49D-03 OVMax= 3.26D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.65378016740 Delta-E= -0.002933403915 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.65378016740 IErMin= 5 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D+00 BMatC= 6.11D-04 BMatP= 3.16D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02 0.419D-02 0.347D+00 0.341D+00 0.304D+00 Coeff: 0.391D-02 0.419D-02 0.347D+00 0.341D+00 0.304D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=5.82D-03 DE=-2.93D-03 OVMax= 1.70D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.65479277808 Delta-E= -0.001012610680 Rises=F Damp=F DIIS: error= 4.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.65479277808 IErMin= 6 ErrMin= 4.37D-04 ErrMax= 4.37D-04 EMaxC= 1.00D+00 BMatC= 2.88D-05 BMatP= 6.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-02 0.235D-02 0.151D+00 0.175D+00 0.196D+00 0.480D+00 Coeff: -0.466D-02 0.235D-02 0.151D+00 0.175D+00 0.196D+00 0.480D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=2.52D-03 DE=-1.01D-03 OVMax= 2.86D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.65483073320 Delta-E= -0.000037955124 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.65483073320 IErMin= 7 ErrMin= 7.04D-05 ErrMax= 7.04D-05 EMaxC= 1.00D+00 BMatC= 1.90D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.485D-03 0.179D-01 0.328D-01 0.380D-01 0.218D+00 Coeff-Com: 0.695D+00 Coeff: -0.172D-02 0.485D-03 0.179D-01 0.328D-01 0.380D-01 0.218D+00 Coeff: 0.695D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=4.29D-04 DE=-3.80D-05 OVMax= 1.42D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.65483188760 Delta-E= -0.000001154401 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.65483188760 IErMin= 7 ErrMin= 7.04D-05 ErrMax= 1.11D-04 EMaxC= 1.00D+00 BMatC= 3.30D-06 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03 0.202D-04-0.135D-01-0.351D-02 0.180D-02 0.118D+00 Coeff-Com: 0.605D+00 0.294D+00 Coeff: -0.520D-03 0.202D-04-0.135D-01-0.351D-02 0.180D-02 0.118D+00 Coeff: 0.605D+00 0.294D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.45D-04 DE=-1.15D-06 OVMax= 3.28D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.65483445625 Delta-E= -0.000002568645 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.65483445625 IErMin= 9 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D+00 BMatC= 1.04D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-05-0.614D-04-0.821D-02-0.671D-02-0.729D-03 0.926D-02 Coeff-Com: 0.209D+00 0.115D+00 0.683D+00 Coeff: 0.600D-05-0.614D-04-0.821D-02-0.671D-02-0.729D-03 0.926D-02 Coeff: 0.209D+00 0.115D+00 0.683D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=1.57D-04 DE=-2.57D-06 OVMax= 3.18D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.65483459029 Delta-E= -0.000000134047 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.65483459029 IErMin=10 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D+00 BMatC= 4.58D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.499D-04-0.509D-02-0.495D-02 0.384D-03-0.476D-02 Coeff-Com: 0.980D-01 0.519D-01 0.536D+00 0.328D+00 Coeff: 0.307D-04-0.499D-04-0.509D-02-0.495D-02 0.384D-03-0.476D-02 Coeff: 0.980D-01 0.519D-01 0.536D+00 0.328D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.10D-04 DE=-1.34D-07 OVMax= 8.09D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.65483463827 Delta-E= -0.000000047979 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.65483463827 IErMin=11 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D+00 BMatC= 3.33D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-04-0.240D-04-0.131D-02-0.190D-02 0.819D-03-0.878D-02 Coeff-Com: 0.524D-02 0.361D-02 0.214D+00 0.174D+00 0.614D+00 Coeff: 0.302D-04-0.240D-04-0.131D-02-0.190D-02 0.819D-03-0.878D-02 Coeff: 0.524D-02 0.361D-02 0.214D+00 0.174D+00 0.614D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.08D-05 DE=-4.80D-08 OVMax= 7.05D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.65483464354 Delta-E= -0.000000005266 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.65483464354 IErMin=12 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D+00 BMatC= 4.19D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05-0.249D-05 0.463D-03 0.244D-03 0.387D-03-0.262D-02 Coeff-Com: -0.180D-01-0.577D-02-0.396D-02 0.136D-01 0.277D+00 0.738D+00 Coeff: -0.167D-05-0.249D-05 0.463D-03 0.244D-03 0.387D-03-0.262D-02 Coeff: -0.180D-01-0.577D-02-0.396D-02 0.136D-01 0.277D+00 0.738D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=5.17D-06 DE=-5.27D-09 OVMax= 1.77D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.65483464436 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.65483464436 IErMin=13 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D+00 BMatC= 2.51D-11 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-05 0.281D-06 0.174D-03 0.130D-03 0.820D-04-0.409D-03 Coeff-Com: -0.568D-02-0.285D-02-0.741D-02 0.655D-02 0.388D-01 0.249D+00 Coeff-Com: 0.722D+00 Coeff: -0.273D-05 0.281D-06 0.174D-03 0.130D-03 0.820D-04-0.409D-03 Coeff: -0.568D-02-0.285D-02-0.741D-02 0.655D-02 0.388D-01 0.249D+00 Coeff: 0.722D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=2.61D-06 DE=-8.22D-10 OVMax= 6.54D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.65483464437 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.65483464437 IErMin=14 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D+00 BMatC= 1.47D-11 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-06 0.560D-06 0.772D-04 0.693D-04 0.162D-04 0.635D-04 Coeff-Com: -0.216D-02-0.165D-02-0.626D-02 0.385D-02 0.238D-02 0.109D+00 Coeff-Com: 0.593D+00 0.301D+00 Coeff: -0.779D-06 0.560D-06 0.772D-04 0.693D-04 0.162D-04 0.635D-04 Coeff: -0.216D-02-0.165D-02-0.626D-02 0.385D-02 0.238D-02 0.109D+00 Coeff: 0.593D+00 0.301D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=1.04D-06 DE=-9.09D-12 OVMax= 2.87D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.65483464438 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.65483464438 IErMin=15 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D+00 BMatC= 2.49D-13 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-06 0.589D-07-0.225D-04-0.179D-04-0.135D-04 0.575D-04 Coeff-Com: 0.695D-03 0.363D-03 0.131D-02-0.262D-02-0.528D-02-0.319D-01 Coeff-Com: -0.909D-01 0.287D-01 0.110D+01 Coeff: 0.467D-06 0.589D-07-0.225D-04-0.179D-04-0.135D-04 0.575D-04 Coeff: 0.695D-03 0.363D-03 0.131D-02-0.262D-02-0.528D-02-0.319D-01 Coeff: -0.909D-01 0.287D-01 0.110D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.47D-07 DE=-1.32D-11 OVMax= 2.44D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.65483464438 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.71D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.65483464438 IErMin=16 ErrMin= 6.71D-09 ErrMax= 6.71D-09 EMaxC= 1.00D+00 BMatC= 1.28D-14 BMatP= 2.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-07-0.160D-07-0.427D-05-0.403D-05-0.215D-05-0.103D-04 Coeff-Com: 0.113D-03 0.828D-04 0.293D-03-0.443D-04-0.248D-03-0.480D-02 Coeff-Com: -0.291D-01-0.154D-01 0.181D-01 0.103D+01 Coeff: 0.629D-07-0.160D-07-0.427D-05-0.403D-05-0.215D-05-0.103D-04 Coeff: 0.113D-03 0.828D-04 0.293D-03-0.443D-04-0.248D-03-0.480D-02 Coeff: -0.291D-01-0.154D-01 0.181D-01 0.103D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=1.22D-07 DE= 4.55D-13 OVMax= 1.08D-06 SCF Done: E(RB+HF-LYP) = -1682.65483464 A.U. after 16 cycles Convg = 0.8166D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132939368731D+03 PE=-8.210787021129D+03 EE= 3.345043310342D+03 Leave Link 502 at Wed Apr 9 09:43:41 2008, MaxMem= 1258291200 cpu: 159.3 (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= 2775 NPrTT= 15425 LenC2= 2758 LenP2D= 11513. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:43:48 2008, MaxMem= 1258291200 cpu: 21.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:43:48 2008, MaxMem= 1258291200 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 Wed Apr 9 09:44:15 2008, MaxMem= 1258291200 cpu: 102.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.80963967D-02 3.18488678D-01-7.18972984D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001543992 -0.006736360 0.001495681 2 29 0.001807741 0.002571929 -0.002398016 3 29 -0.003383730 0.004328945 0.000780742 4 29 0.001543103 0.005343737 0.000114507 5 29 -0.000296338 0.003159455 0.002424364 6 29 0.000168675 -0.000730661 0.000181204 7 29 -0.003169127 0.001435307 -0.001671367 8 29 -0.001374093 0.003704279 -0.003861257 9 6 -0.001471928 0.005655384 -0.001334425 10 8 0.004631705 -0.018732016 0.004268567 ------------------------------------------------------------------- Cartesian Forces: Max 0.018732016 RMS 0.004530756 Leave Link 716 at Wed Apr 9 09:44:15 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Trust test= 9.51D-01 RLast= 4.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.04498 0.07182 0.09413 0.12645 0.13193 Eigenvalues --- 0.13651 0.14700 0.15000 0.18535 0.19186 Eigenvalues --- 0.20180 0.21641 0.24520 0.24805 0.28458 Eigenvalues --- 0.32556 0.32806 0.34352 0.54455 0.63361 Eigenvalues --- 0.77288 0.77713 0.87496 1.61874 RFO step: Lambda=-2.48880526D-03. Quartic linear search produced a step of 0.19018. TrRot= -0.001217 0.004973 -0.001135 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19621 0.00154 -0.00033 0.00233 0.00079 -0.19542 Y1 -1.26953 -0.00674 0.00135 -0.01026 -0.00394 -1.27347 Z1 0.14552 0.00150 -0.00031 0.00223 0.00078 0.14631 X2 3.46330 0.00181 0.00293 0.01037 0.01209 3.47539 Y2 -3.89343 0.00257 0.01804 0.00239 0.02541 -3.86803 Z2 -1.49698 -0.00240 -0.00956 -0.00897 -0.01967 -1.51665 X3 2.92117 -0.00338 -0.02896 -0.02736 -0.05754 2.86364 Y3 0.31327 0.00433 -0.00240 0.02810 0.03068 0.34394 Z3 -2.81330 0.00078 0.02248 0.00886 0.03020 -2.78310 X4 -4.38505 0.00154 0.03249 0.01571 0.04699 -4.33806 Y4 -1.23289 0.00534 0.01059 0.03719 0.05275 -1.18014 Z4 -1.70836 0.00011 0.01323 0.00296 0.01506 -1.69331 X5 0.85604 -0.00030 -0.00349 0.00071 -0.00398 0.85206 Y5 -3.19959 0.00316 0.01970 0.00519 0.02986 -3.16973 Z5 4.40532 0.00242 0.00491 0.01307 0.01684 4.42216 X6 -1.25155 0.00017 0.00967 0.00075 0.00919 -1.24236 Y6 3.02411 -0.00073 -0.03918 -0.00300 -0.03721 2.98690 Z6 -0.82541 0.00018 0.00889 0.00079 0.00855 -0.81686 X7 -2.81734 -0.00317 -0.01242 -0.01236 -0.02599 -2.84333 Y7 -5.22276 0.00144 0.01475 -0.00272 0.01700 -5.20576 Z7 -0.54881 -0.00167 -0.00745 -0.00562 -0.01420 -0.56301 X8 -0.11065 -0.00137 -0.00329 -0.00969 -0.01419 -0.12484 Y8 1.12124 0.00370 -0.00913 0.02311 0.01895 1.14020 Z8 4.05156 -0.00386 -0.03545 -0.03161 -0.06819 3.98337 X9 0.84828 -0.00147 0.00316 0.01155 0.01350 0.86178 Y9 -5.51855 0.00566 -0.01298 -0.04809 -0.05610 -5.57464 Z9 1.10678 -0.00133 0.00295 0.01080 0.01261 1.11939 X10 1.38181 0.00463 0.00026 0.02008 0.01914 1.40095 Y10 -7.68540 -0.01873 -0.00072 -0.08165 -0.07739 -7.76279 Z10 1.59782 0.00427 0.00031 0.01885 0.01802 1.61584 Item Value Threshold Converged? Maximum Force 0.018732 0.000450 NO RMS Force 0.004531 0.000300 NO Maximum Displacement 0.077390 0.001800 NO RMS Displacement 0.032070 0.001200 NO Predicted change in Energy=-1.361840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:44:15 2008, MaxMem= 1258291200 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 -0.103412 -0.673893 0.077423 2 29 0 1.839097 -2.046872 -0.802574 3 29 0 1.515371 0.182008 -1.472756 4 29 0 -2.295602 -0.624502 -0.896059 5 29 0 0.450889 -1.677348 2.340107 6 29 0 -0.657428 1.580601 -0.432263 7 29 0 -1.504627 -2.754770 -0.297932 8 29 0 -0.066064 0.603365 2.107908 9 6 0 0.456035 -2.949974 0.592356 10 8 0 0.741353 -4.107891 0.855064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.536298 0.000000 3 Cu 2.399183 2.349861 0.000000 4 Cu 2.399126 4.373513 3.937836 0.000000 5 Cu 2.536516 3.455448 4.373585 4.373153 0.000000 6 Cu 2.376858 4.419087 2.785632 2.785893 4.419121 7 Cu 2.536601 3.454892 4.373244 2.349774 3.456029 8 Cu 2.399094 4.373134 3.936957 3.937298 2.350066 9 C 2.399726 2.162009 3.898229 3.898039 2.161999 10 O 3.620870 2.863670 4.941769 4.942017 2.863087 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.419415 0.000000 8 Cu 2.785170 4.374312 0.000000 9 C 4.776584 2.162155 3.898167 0.000000 10 O 5.997728 2.864396 4.941405 1.221145 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.2926379 0.2456432 0.2456141 Leave Link 202 at Wed Apr 9 09:44:15 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2055.4038597779 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:44:16 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2758 LenP2D= 11513. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:44:19 2008, MaxMem= 1258291200 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:44:19 2008, MaxMem= 1258291200 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= -1464.41852039002 Leave Link 401 at Wed Apr 9 09:44:22 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1682.65622133115 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.65622133115 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 5.19D-04 BMatP= 5.19D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 GapD= 0.048 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.82D-04 MaxDP=5.96D-02 OVMax= 1.31D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.65640367350 Delta-E= -0.000182342354 Rises=F Damp=T DIIS: error= 2.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.65640367350 IErMin= 2 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 5.19D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: -0.158D+01 0.258D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.155D+01 0.255D+01 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.64D-04 MaxDP=4.40D-02 DE=-1.82D-04 OVMax= 1.43D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.65652624726 Delta-E= -0.000122573758 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.65652624726 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.72D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.156D+01 0.210D+01 0.461D+00 Coeff-En: 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.350D+00 0.683D+00 0.667D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.95D-04 MaxDP=9.82D-03 DE=-1.23D-04 OVMax= 2.62D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.65561251629 Delta-E= 0.000913730963 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.65652624726 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 8.59D-04 BMatP= 2.72D-04 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.940D+00 0.124D+01 0.527D+00 0.169D+00 Coeff-En: 0.000D+00 0.000D+00 0.683D+00 0.317D+00 Coeff: -0.167D+00 0.221D+00 0.655D+00 0.291D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=5.72D-03 DE= 9.14D-04 OVMax= 1.55D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.65690721450 Delta-E= -0.001294698203 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.65690721450 IErMin= 5 ErrMin= 6.50D-04 ErrMax= 6.50D-04 EMaxC= 1.00D-01 BMatC= 8.52D-05 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.50D-03 Coeff-Com: -0.716D-01 0.849D-01 0.461D+00 0.207D+00 0.318D+00 Coeff-En: 0.000D+00 0.000D+00 0.158D+00 0.000D+00 0.842D+00 Coeff: -0.711D-01 0.843D-01 0.459D+00 0.206D+00 0.322D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=1.76D-03 DE=-1.29D-03 OVMax= 2.16D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.65697952933 Delta-E= -0.000072314835 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.65697952933 IErMin= 6 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 8.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-01-0.109D+00 0.236D+00 0.110D+00 0.227D+00 0.458D+00 Coeff: 0.777D-01-0.109D+00 0.236D+00 0.110D+00 0.227D+00 0.458D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.84D-04 DE=-7.23D-05 OVMax= 4.87D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.65698025727 Delta-E= -0.000000727935 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.65698025727 IErMin= 7 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D+00-0.162D+00 0.316D-01 0.205D-01 0.855D-01 0.412D+00 Coeff-Com: 0.491D+00 Coeff: 0.121D+00-0.162D+00 0.316D-01 0.205D-01 0.855D-01 0.412D+00 Coeff: 0.491D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=2.00D-04 DE=-7.28D-07 OVMax= 2.51D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.65698044355 Delta-E= -0.000000186281 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.65698044355 IErMin= 8 ErrMin= 9.52D-06 ErrMax= 9.52D-06 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-01-0.782D-01-0.992D-02 0.856D-04 0.190D-01 0.220D+00 Coeff-Com: 0.319D+00 0.471D+00 Coeff: 0.588D-01-0.782D-01-0.992D-02 0.856D-04 0.190D-01 0.220D+00 Coeff: 0.319D+00 0.471D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=5.00D-05 DE=-1.86D-07 OVMax= 6.50D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.65698047818 Delta-E= -0.000000034634 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.65698047818 IErMin= 9 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01-0.269D-01-0.126D-01-0.269D-02-0.389D-02 0.702D-01 Coeff-Com: 0.106D+00 0.354D+00 0.495D+00 Coeff: 0.204D-01-0.269D-01-0.126D-01-0.269D-02-0.389D-02 0.702D-01 Coeff: 0.106D+00 0.354D+00 0.495D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=4.75D-05 DE=-3.46D-08 OVMax= 5.14D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.65698048735 Delta-E= -0.000000009170 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.65698048735 IErMin=10 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 7.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.132D-01-0.828D-02-0.213D-02-0.384D-02 0.334D-01 Coeff-Com: 0.553D-01 0.206D+00 0.335D+00 0.388D+00 Coeff: 0.101D-01-0.132D-01-0.828D-02-0.213D-02-0.384D-02 0.334D-01 Coeff: 0.553D-01 0.206D+00 0.335D+00 0.388D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=9.79D-06 DE=-9.17D-09 OVMax= 7.49D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.65698048780 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.65698048780 IErMin=11 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.336D-02-0.568D-04-0.310D-03-0.101D-02-0.118D-01 Coeff-Com: -0.124D-01-0.706D-02 0.559D-01 0.333D+00 0.643D+00 Coeff: -0.252D-02 0.336D-02-0.568D-04-0.310D-03-0.101D-02-0.118D-01 Coeff: -0.124D-01-0.706D-02 0.559D-01 0.333D+00 0.643D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=4.92D-06 DE=-4.42D-10 OVMax= 1.06D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.65698048802 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.65698048802 IErMin=12 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.278D-02-0.489D-06-0.257D-03-0.778D-03-0.861D-02 Coeff-Com: -0.955D-02-0.710D-02 0.265D-01 0.201D+00 0.447D+00 0.351D+00 Coeff: -0.209D-02 0.278D-02-0.489D-06-0.257D-03-0.778D-03-0.861D-02 Coeff: -0.955D-02-0.710D-02 0.265D-01 0.201D+00 0.447D+00 0.351D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.13D-08 MaxDP=1.63D-06 DE=-2.27D-10 OVMax= 4.12D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.65698048805 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.65698048805 IErMin=13 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.153D-02 0.369D-03-0.250D-04-0.467D-04-0.466D-02 Coeff-Com: -0.605D-02-0.958D-02-0.524D-02 0.683D-01 0.194D+00 0.276D+00 Coeff-Com: 0.487D+00 Coeff: -0.115D-02 0.153D-02 0.369D-03-0.250D-04-0.467D-04-0.466D-02 Coeff: -0.605D-02-0.958D-02-0.524D-02 0.683D-01 0.194D+00 0.276D+00 Coeff: 0.487D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=6.44D-07 DE=-2.91D-11 OVMax= 1.97D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.65698048805 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.65698048805 IErMin=14 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 3.92D-13 BMatP= 5.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.197D-03 0.112D-03 0.110D-04 0.718D-04-0.751D-03 Coeff-Com: -0.819D-03-0.200D-02-0.742D-02-0.282D-02 0.802D-03 0.751D-01 Coeff-Com: 0.235D+00 0.702D+00 Coeff: -0.150D-03 0.197D-03 0.112D-03 0.110D-04 0.718D-04-0.751D-03 Coeff: -0.819D-03-0.200D-02-0.742D-02-0.282D-02 0.802D-03 0.751D-01 Coeff: 0.235D+00 0.702D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=6.29D-07 DE= 1.82D-12 OVMax= 1.31D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.65698048806 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.65698048806 IErMin=15 ErrMin= 1.00D-08 ErrMax= 1.00D-08 EMaxC= 1.00D-01 BMatC= 3.36D-14 BMatP= 3.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D-04-0.130D-03-0.149D-04 0.895D-05 0.150D-04 0.406D-03 Coeff-Com: 0.436D-03 0.662D-03-0.516D-04-0.816D-02-0.135D-01-0.128D-01 Coeff-Com: -0.263D-01 0.129D+00 0.930D+00 Coeff: 0.975D-04-0.130D-03-0.149D-04 0.895D-05 0.150D-04 0.406D-03 Coeff: 0.436D-03 0.662D-03-0.516D-04-0.816D-02-0.135D-01-0.128D-01 Coeff: -0.263D-01 0.129D+00 0.930D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=2.39D-07 DE=-5.91D-12 OVMax= 8.43D-07 SCF Done: E(RB+HF-LYP) = -1682.65698049 A.U. after 15 cycles Convg = 0.7325D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132854378223D+03 PE=-8.221274683482D+03 EE= 3.350359464993D+03 Leave Link 502 at Wed Apr 9 09:45:10 2008, MaxMem= 1258291200 cpu: 153.5 (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= 2775 NPrTT= 15425 LenC2= 2758 LenP2D= 11513. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:45:16 2008, MaxMem= 1258291200 cpu: 21.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:45:16 2008, MaxMem= 1258291200 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 Wed Apr 9 09:45:43 2008, MaxMem= 1258291200 cpu: 102.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.40191673D-02 3.43002840D-01-7.75251545D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002529989 -0.010546077 0.002344675 2 29 0.000400817 0.001141964 -0.000761110 3 29 -0.002296629 0.005076053 -0.000334772 4 29 -0.000066027 0.005535226 -0.000634102 5 29 -0.000170689 0.001289614 0.000623390 6 29 -0.000529481 0.002127239 -0.000455102 7 29 -0.000972901 0.000775638 -0.000617216 8 29 -0.001400785 0.004783252 -0.002459089 9 6 0.003084395 -0.012602985 0.002820832 10 8 -0.000578690 0.002420075 -0.000527506 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602985 RMS 0.003697059 Leave Link 716 at Wed Apr 9 09:45:43 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 Trust test= 1.58D+00 RLast= 1.76D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02160 0.07199 0.09436 0.12324 0.12645 Eigenvalues --- 0.13195 0.14700 0.15000 0.18520 0.18834 Eigenvalues --- 0.20176 0.21633 0.24521 0.24805 0.28458 Eigenvalues --- 0.32546 0.32793 0.34397 0.54475 0.63383 Eigenvalues --- 0.77286 0.77605 0.87492 1.62256 RFO step: Lambda=-2.92273334D-03. Quartic linear search produced a step of 1.22896. TrRot= -0.001196 0.004855 -0.001123 -0.000002 0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19542 0.00253 0.00097 0.00746 0.00722 -0.18820 Y1 -1.27347 -0.01055 -0.00485 -0.03070 -0.03070 -1.30417 Z1 0.14631 0.00234 0.00096 0.00679 0.00664 0.15294 X2 3.47539 0.00040 0.01485 0.00608 0.01972 3.49511 Y2 -3.86803 0.00114 0.03122 0.00317 0.03924 -3.82879 Z2 -1.51665 -0.00076 -0.02417 -0.00603 -0.03133 -1.54797 X3 2.86364 -0.00230 -0.07071 -0.05988 -0.13179 2.73185 Y3 0.34394 0.00508 0.03770 0.03389 0.07643 0.42038 Z3 -2.78310 -0.00033 0.03711 0.03057 0.06655 -2.71655 X4 -4.33806 -0.00007 0.05775 0.04733 0.10387 -4.23419 Y4 -1.18014 0.00554 0.06483 0.05681 0.12650 -1.05363 Z4 -1.69331 -0.00063 0.01850 0.01469 0.03208 -1.66122 X5 0.85206 -0.00017 -0.00489 0.00017 -0.00592 0.84614 Y5 -3.16973 0.00129 0.03670 0.00489 0.04644 -3.12329 Z5 4.42216 0.00062 0.02070 0.00813 0.02771 4.44987 X6 -1.24236 -0.00053 0.01129 0.00512 0.01523 -1.22713 Y6 2.98690 0.00213 -0.04573 -0.02015 -0.06102 2.92588 Z6 -0.81686 -0.00046 0.01051 0.00484 0.01423 -0.80263 X7 -2.84333 -0.00097 -0.03194 -0.00845 -0.04160 -2.88494 Y7 -5.20576 0.00078 0.02089 -0.00026 0.02549 -5.18027 Z7 -0.56301 -0.00062 -0.01745 -0.00463 -0.02320 -0.58621 X8 -0.12484 -0.00140 -0.01744 -0.01521 -0.03383 -0.15867 Y8 1.14020 0.00478 0.02329 0.02218 0.05033 1.19052 Z8 3.98337 -0.00246 -0.08381 -0.07061 -0.15554 3.82783 X9 0.86178 0.00308 0.01660 0.01974 0.03512 0.89691 Y9 -5.57464 -0.01260 -0.06894 -0.08032 -0.14441 -5.71905 Z9 1.11939 0.00282 0.01550 0.01820 0.03257 1.15196 X10 1.40095 -0.00058 0.02353 0.00967 0.03197 1.43293 Y10 -7.76279 0.00242 -0.09511 -0.03805 -0.12831 -7.89110 Z10 1.61584 -0.00053 0.02214 0.00929 0.03030 1.64614 Item Value Threshold Converged? Maximum Force 0.012603 0.000450 NO RMS Force 0.003697 0.000300 NO Maximum Displacement 0.155542 0.001800 NO RMS Displacement 0.068036 0.001200 NO Predicted change in Energy=-1.847832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:45:44 2008, MaxMem= 1258291200 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 -0.099591 -0.690136 0.080934 2 29 0 1.849533 -2.026109 -0.819152 3 29 0 1.445631 0.222455 -1.437537 4 29 0 -2.240637 -0.557559 -0.879082 5 29 0 0.447757 -1.652775 2.354769 6 29 0 -0.649369 1.548310 -0.424734 7 29 0 -1.526644 -2.741280 -0.310211 8 29 0 -0.083966 0.629998 2.025599 9 6 0 0.474622 -3.026392 0.609590 10 8 0 0.758273 -4.175789 0.871099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.528648 0.000000 3 Cu 2.350806 2.366765 0.000000 4 Cu 2.350167 4.346231 3.809050 0.000000 5 Cu 2.529148 3.489717 4.346703 4.345659 0.000000 6 Cu 2.359788 4.379103 2.678187 2.678292 4.379071 7 Cu 2.529162 3.488418 4.346149 2.366862 3.490734 8 Cu 2.350473 4.345795 3.807764 3.807714 2.366883 9 C 2.463186 2.220867 3.960883 3.960292 2.221080 10 O 3.675604 2.944303 5.014660 5.014796 2.943348 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.379875 0.000000 8 Cu 2.677145 4.347740 0.000000 9 C 4.822974 2.220898 3.960592 0.000000 10 O 6.035391 2.945191 5.013764 1.212418 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3010105 0.2476668 0.2476344 Leave Link 202 at Wed Apr 9 09:45:44 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2067.2570380892 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:45:44 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2757 LenP2D= 11503. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:45:47 2008, MaxMem= 1258291200 cpu: 9.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:45:47 2008, MaxMem= 1258291200 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= -1472.43538933742 Leave Link 401 at Wed Apr 9 09:45:50 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1682.65639072364 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.65639072364 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 GapD= 0.053 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.18D-03 MaxDP=1.31D-01 OVMax= 3.47D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.65789506347 Delta-E= -0.001504339827 Rises=F Damp=T DIIS: error= 2.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.65789506347 IErMin= 2 ErrMin= 2.92D-03 ErrMax= 2.92D-03 EMaxC= 1.00D-01 BMatC= 6.65D-04 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: -0.243D+00 0.124D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.236D+00 0.124D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=6.02D-02 DE=-1.50D-03 OVMax= 2.05D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.65854200576 Delta-E= -0.000646942284 Rises=F Damp=F DIIS: error= 3.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.65854200576 IErMin= 2 ErrMin= 2.92D-03 ErrMax= 3.12D-03 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 6.65D-04 IDIUse=3 WtCom= 1.52D-01 WtEn= 8.48D-01 Coeff-Com: -0.516D+00 0.103D+01 0.482D+00 Coeff-En: 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.783D-01 0.389D+00 0.689D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.10D-04 MaxDP=1.90D-02 DE=-6.47D-04 OVMax= 2.65D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.65697778128 Delta-E= 0.001564224481 Rises=F Damp=F DIIS: error= 4.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.65854200576 IErMin= 2 ErrMin= 2.92D-03 ErrMax= 4.65D-03 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 6.65D-04 IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01 Coeff-Com: -0.255D+00 0.492D+00 0.542D+00 0.220D+00 Coeff-En: 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.326D-01 0.630D-01 0.619D+00 0.351D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=9.66D-03 DE= 1.56D-03 OVMax= 1.38D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.65981835697 Delta-E= -0.002840575698 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.65981835697 IErMin= 5 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 6.65D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: -0.390D-01 0.620D-01 0.447D+00 0.256D+00 0.274D+00 Coeff-En: 0.000D+00 0.000D+00 0.503D-01 0.000D+00 0.950D+00 Coeff: -0.388D-01 0.616D-01 0.444D+00 0.254D+00 0.279D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.22D-05 MaxDP=1.94D-03 DE=-2.84D-03 OVMax= 2.32D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.65994502462 Delta-E= -0.000126667646 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.65994502462 IErMin= 6 ErrMin= 6.02D-05 ErrMax= 6.02D-05 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-01-0.123D+00 0.118D+00 0.993D-01 0.177D+00 0.669D+00 Coeff: 0.600D-01-0.123D+00 0.118D+00 0.993D-01 0.177D+00 0.669D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.33D-03 DE=-1.27D-04 OVMax= 7.95D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.65994568182 Delta-E= -0.000000657198 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.65994568182 IErMin= 7 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-01-0.100D+00-0.531D-02 0.212D-01 0.704D-01 0.554D+00 Coeff-Com: 0.409D+00 Coeff: 0.507D-01-0.100D+00-0.531D-02 0.212D-01 0.704D-01 0.554D+00 Coeff: 0.409D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=3.49D-04 DE=-6.57D-07 OVMax= 3.30D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.65994652766 Delta-E= -0.000000845843 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.65994652766 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-01-0.641D-01-0.101D-01 0.101D-01 0.370D-01 0.337D+00 Coeff-Com: 0.291D+00 0.367D+00 Coeff: 0.325D-01-0.641D-01-0.101D-01 0.101D-01 0.370D-01 0.337D+00 Coeff: 0.291D+00 0.367D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=8.27D-05 DE=-8.46D-07 OVMax= 1.99D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.65994659843 Delta-E= -0.000000070771 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.65994659843 IErMin= 9 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-02-0.113D-01-0.636D-02-0.157D-03 0.705D-03 0.591D-01 Coeff-Com: 0.965D-01 0.300D+00 0.555D+00 Coeff: 0.578D-02-0.113D-01-0.636D-02-0.157D-03 0.705D-03 0.591D-01 Coeff: 0.965D-01 0.300D+00 0.555D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=3.51D-05 DE=-7.08D-08 OVMax= 6.18D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.65994660687 Delta-E= -0.000000008435 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.65994660687 IErMin=10 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.610D-03-0.309D-02-0.117D-02-0.372D-02-0.229D-02 Coeff-Com: 0.357D-01 0.201D+00 0.415D+00 0.359D+00 Coeff: 0.356D-03-0.610D-03-0.309D-02-0.117D-02-0.372D-02-0.229D-02 Coeff: 0.357D-01 0.201D+00 0.415D+00 0.359D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=1.21D-05 DE=-8.44D-09 OVMax= 3.97D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.65994661048 Delta-E= -0.000000003617 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.65994661048 IErMin=11 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.226D-02-0.119D-02-0.111D-02-0.295D-02-0.171D-01 Coeff-Com: 0.346D-02 0.965D-01 0.184D+00 0.278D+00 0.459D+00 Coeff: -0.112D-02 0.226D-02-0.119D-02-0.111D-02-0.295D-02-0.171D-01 Coeff: 0.346D-02 0.965D-01 0.184D+00 0.278D+00 0.459D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=1.70D-05 DE=-3.62D-09 OVMax= 2.44D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.65994661183 Delta-E= -0.000000001344 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.65994661183 IErMin=12 ErrMin= 4.57D-07 ErrMax= 4.57D-07 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 6.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03 0.155D-02-0.254D-03-0.525D-03-0.131D-02-0.104D-01 Coeff-Com: -0.420D-02 0.317D-01 0.565D-01 0.100D+00 0.308D+00 0.520D+00 Coeff: -0.776D-03 0.155D-02-0.254D-03-0.525D-03-0.131D-02-0.104D-01 Coeff: -0.420D-02 0.317D-01 0.565D-01 0.100D+00 0.308D+00 0.520D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.17D-06 DE=-1.34D-09 OVMax= 4.80D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.65994661191 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.65994661191 IErMin=13 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 6.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.708D-03 0.196D-03-0.959D-04-0.251D-03-0.450D-02 Coeff-Com: -0.534D-02-0.928D-03-0.401D-03 0.498D-03 0.138D+00 0.430D+00 Coeff-Com: 0.442D+00 Coeff: -0.359D-03 0.708D-03 0.196D-03-0.959D-04-0.251D-03-0.450D-02 Coeff: -0.534D-02-0.928D-03-0.401D-03 0.498D-03 0.138D+00 0.430D+00 Coeff: 0.442D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=2.40D-06 DE=-8.73D-11 OVMax= 4.71D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.65994661193 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.65994661193 IErMin=14 ErrMin= 6.27D-08 ErrMax= 6.27D-08 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-05-0.173D-04 0.783D-04 0.388D-04 0.994D-04 0.396D-06 Coeff-Com: -0.535D-03-0.307D-02-0.414D-02-0.110D-01 0.316D-02 0.219D-01 Coeff-Com: 0.146D+00 0.848D+00 Coeff: 0.749D-05-0.173D-04 0.783D-04 0.388D-04 0.994D-04 0.396D-06 Coeff: -0.535D-03-0.307D-02-0.414D-02-0.110D-01 0.316D-02 0.219D-01 Coeff: 0.146D+00 0.848D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=6.66D-07 DE=-2.14D-11 OVMax= 2.11D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.65994661194 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.65994661194 IErMin=15 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 6.31D-14 BMatP= 8.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.558D-04-0.208D-04 0.708D-05 0.555D-05 0.363D-03 Coeff-Com: 0.446D-03 0.149D-03-0.380D-03 0.687D-03-0.138D-01-0.266D-01 Coeff-Com: -0.482D-01 0.497D-02 0.108D+01 Coeff: 0.284D-04-0.558D-04-0.208D-04 0.708D-05 0.555D-05 0.363D-03 Coeff: 0.446D-03 0.149D-03-0.380D-03 0.687D-03-0.138D-01-0.266D-01 Coeff: -0.482D-01 0.497D-02 0.108D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.41D-07 DE=-2.73D-12 OVMax= 1.45D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.65994661194 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.07D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.65994661194 IErMin=16 ErrMin= 4.07D-09 ErrMax= 4.07D-09 EMaxC= 1.00D-01 BMatC= 5.88D-15 BMatP= 6.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.21D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.234D-06-0.892D-05-0.392D-05-0.107D-04 0.223D-04 0.703D-04 Coeff-Com: 0.296D-03 0.389D-03 0.722D-03-0.894D-03-0.525D-02-0.162D-01 Coeff-Com: -0.819D-01 0.132D+00 0.971D+00 Coeff: 0.234D-06-0.892D-05-0.392D-05-0.107D-04 0.223D-04 0.703D-04 Coeff: 0.296D-03 0.389D-03 0.722D-03-0.894D-03-0.525D-02-0.162D-01 Coeff: -0.819D-01 0.132D+00 0.971D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=9.62D-08 DE= 4.55D-13 OVMax= 5.97D-07 SCF Done: E(RB+HF-LYP) = -1682.65994661 A.U. after 16 cycles Convg = 0.5116D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132810312798D+03 PE=-8.245041164116D+03 EE= 3.362313866617D+03 Leave Link 502 at Wed Apr 9 09:46:40 2008, MaxMem= 1258291200 cpu: 160.9 (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= 2775 NPrTT= 15425 LenC2= 2757 LenP2D= 11503. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:46:47 2008, MaxMem= 1258291200 cpu: 22.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:46:47 2008, MaxMem= 1258291200 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 Wed Apr 9 09:47:17 2008, MaxMem= 1258291200 cpu: 102.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.63465212D-02 2.71169382D-01-6.17352245D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.004369934 -0.017538749 0.003954790 2 29 -0.001458758 0.001178992 0.000630002 3 29 0.000818725 0.005085169 -0.002653342 4 29 -0.003563135 0.004127852 -0.002023351 5 29 -0.000415673 0.000853973 -0.001689182 6 29 -0.001888756 0.007671424 -0.001720155 7 29 0.001072217 0.001631441 0.000220960 8 29 -0.000992136 0.005554952 0.001359418 9 6 0.002102368 -0.008783506 0.001949373 10 8 -0.000044786 0.000218452 -0.000028513 ------------------------------------------------------------------- Cartesian Forces: Max 0.017538749 RMS 0.004493554 Leave Link 716 at Wed Apr 9 09:47:18 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 Trust test= 1.61D+00 RLast= 3.73D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01647 0.07228 0.09477 0.11852 0.12645 Eigenvalues --- 0.13197 0.14702 0.14999 0.18478 0.18812 Eigenvalues --- 0.20160 0.21610 0.24524 0.24809 0.28465 Eigenvalues --- 0.32518 0.32759 0.34384 0.54521 0.63439 Eigenvalues --- 0.77277 0.77386 0.87476 1.62293 RFO step: Lambda=-2.51208129D-03. Quartic linear search produced a step of 0.62258. TrRot= -0.000977 0.003994 -0.000909 0.000003 0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.18820 0.00437 0.00450 0.00714 0.01067 -0.17753 Y1 -1.30417 -0.01754 -0.01911 -0.02830 -0.04342 -1.34759 Z1 0.15294 0.00395 0.00413 0.00637 0.00959 0.16253 X2 3.49511 -0.00146 0.01228 -0.00248 0.00884 3.50395 Y2 -3.82879 0.00118 0.02443 -0.01551 0.01293 -3.81586 Z2 -1.54797 0.00063 -0.01950 0.00828 -0.01214 -1.56012 X3 2.73185 0.00082 -0.08205 0.00814 -0.07489 2.65696 Y3 0.42038 0.00509 0.04759 0.02592 0.07752 0.49790 Z3 -2.71655 -0.00265 0.04143 -0.01631 0.02420 -2.69235 X4 -4.23419 -0.00356 0.06467 -0.02253 0.04117 -4.19302 Y4 -1.05363 0.00413 0.07876 0.01927 0.10200 -0.95164 Z4 -1.66122 -0.00202 0.01997 -0.01199 0.00708 -1.65414 X5 0.84614 -0.00042 -0.00368 0.00313 -0.00151 0.84463 Y5 -3.12329 0.00085 0.02891 -0.01710 0.01581 -3.10748 Z5 4.44987 -0.00169 0.01725 -0.00434 0.01200 4.46187 X6 -1.22713 -0.00189 0.00948 -0.01506 -0.00658 -1.23371 Y6 2.92588 0.00767 -0.03799 0.06187 0.02787 2.95375 Z6 -0.80263 -0.00172 0.00886 -0.01387 -0.00592 -0.80855 X7 -2.88494 0.00107 -0.02590 0.01089 -0.01596 -2.90090 Y7 -5.18027 0.00163 0.01587 -0.01294 0.00691 -5.17336 Z7 -0.58621 0.00022 -0.01445 0.00609 -0.00926 -0.59548 X8 -0.15867 -0.00099 -0.02106 -0.00426 -0.02630 -0.18497 Y8 1.19052 0.00555 0.03133 0.02926 0.06459 1.25511 Z8 3.82783 0.00136 -0.09684 0.01153 -0.08622 3.74161 X9 0.89691 0.00210 0.02187 0.01108 0.03201 0.92892 Y9 -5.71905 -0.00878 -0.08991 -0.04582 -0.13173 -5.85078 Z9 1.15196 0.00195 0.02028 0.01029 0.02965 1.18161 X10 1.43293 -0.00004 0.01991 0.01357 0.03255 1.46548 Y10 -7.89110 0.00022 -0.07988 -0.05658 -0.13246 -8.02356 Z10 1.64614 -0.00003 0.01887 0.01306 0.03101 1.67715 Item Value Threshold Converged? Maximum Force 0.017539 0.000450 NO RMS Force 0.004494 0.000300 NO Maximum Displacement 0.132463 0.001800 NO RMS Displacement 0.051509 0.001200 NO Predicted change in Energy=-1.422258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:47:18 2008, MaxMem= 1258291200 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 -0.093946 -0.713113 0.086008 2 29 0 1.854212 -2.019267 -0.825578 3 29 0 1.406000 0.263476 -1.424729 4 29 0 -2.218853 -0.503585 -0.875335 5 29 0 0.446960 -1.644408 2.361121 6 29 0 -0.652849 1.563056 -0.427866 7 29 0 -1.535091 -2.737623 -0.315113 8 29 0 -0.097881 0.664177 1.979974 9 6 0 0.491561 -3.096101 0.625280 10 8 0 0.775499 -4.245885 0.887510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.516416 0.000000 3 Cu 2.342198 2.402247 0.000000 4 Cu 2.341647 4.346219 3.745634 0.000000 5 Cu 2.517147 3.503702 4.346543 4.345421 0.000000 6 Cu 2.399455 4.390509 2.630875 2.631274 4.390428 7 Cu 2.517228 3.501997 4.346016 2.402562 3.505120 8 Cu 2.341805 4.345419 3.743557 3.743658 2.402434 9 C 2.512422 2.263046 4.040482 4.039719 2.263304 10 O 3.725429 3.009339 5.106693 5.106719 3.007848 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.391686 0.000000 8 Cu 2.629385 4.348015 0.000000 9 C 4.911877 2.262778 4.040090 0.000000 10 O 6.124883 3.009980 5.105387 1.213008 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3054151 0.2454648 0.2454178 Leave Link 202 at Wed Apr 9 09:47:18 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2063.4937356853 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:47:18 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2755 LenP2D= 11489. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:47:21 2008, MaxMem= 1258291200 cpu: 9.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:47:22 2008, MaxMem= 1258291200 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= -1472.11389566060 Leave Link 401 at Wed Apr 9 09:47:24 2008, MaxMem= 1258291200 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1682.66078943410 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66078943410 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 EMaxC= 1.00D-01 BMatC= 9.65D-04 BMatP= 9.65D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.22D-03 MaxDP=2.76D-02 OVMax= 3.79D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.66153397186 Delta-E= -0.000744537754 Rises=F Damp=T DIIS: error= 1.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66153397186 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 9.65D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.327D+00 0.133D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.322D+00 0.132D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.87D-04 MaxDP=1.48D-02 DE=-7.45D-04 OVMax= 2.57D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66115382359 Delta-E= 0.000380148266 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66153397186 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 2.90D-04 IDIUse=3 WtCom= 1.69D-01 WtEn= 8.31D-01 Coeff-Com: -0.583D+00 0.120D+01 0.383D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.983D-01 0.726D+00 0.373D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=1.58D-02 DE= 3.80D-04 OVMax= 2.79D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.66192296956 Delta-E= -0.000769145970 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66192296956 IErMin= 4 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.332D+00 0.633D+00 0.390D+00 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.372D+00 0.628D+00 Coeff: -0.712D-01 0.136D+00 0.376D+00 0.560D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=9.29D-03 DE=-7.69D-04 OVMax= 1.68D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.66241471351 Delta-E= -0.000491743954 Rises=F Damp=F DIIS: error= 6.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66241471351 IErMin= 5 ErrMin= 6.23D-04 ErrMax= 6.23D-04 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03 Coeff-Com: 0.123D-02-0.185D-01 0.258D+00 0.461D+00 0.298D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.257D+00 0.743D+00 Coeff: 0.122D-02-0.184D-01 0.257D+00 0.460D+00 0.301D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.81D-03 DE=-4.92D-04 OVMax= 5.86D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.66258834988 Delta-E= -0.000173636364 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66258834988 IErMin= 6 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.109D+00-0.223D+00 0.877D-01 0.282D+00 0.263D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D+00-0.223D+00 0.876D-01 0.281D+00 0.262D+00 0.483D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=4.96D-04 DE=-1.74D-04 OVMax= 8.15D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.66259109944 Delta-E= -0.000002749563 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66259109944 IErMin= 7 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 4.93D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-01-0.167D+00 0.969D-02 0.111D+00 0.139D+00 0.403D+00 Coeff-Com: 0.420D+00 Coeff: 0.838D-01-0.167D+00 0.969D-02 0.111D+00 0.139D+00 0.403D+00 Coeff: 0.420D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=4.29D-04 DE=-2.75D-06 OVMax= 4.82D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.66259175834 Delta-E= -0.000000658898 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66259175834 IErMin= 8 ErrMin= 9.32D-06 ErrMax= 9.32D-06 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 4.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-01-0.850D-01-0.562D-02 0.394D-01 0.568D-01 0.204D+00 Coeff-Com: 0.244D+00 0.504D+00 Coeff: 0.430D-01-0.850D-01-0.562D-02 0.394D-01 0.568D-01 0.204D+00 Coeff: 0.244D+00 0.504D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=9.74D-05 DE=-6.59D-07 OVMax= 1.38D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.66259181242 Delta-E= -0.000000054086 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66259181242 IErMin= 9 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.347D-01-0.624D-02 0.100D-01 0.177D-01 0.794D-01 Coeff-Com: 0.106D+00 0.394D+00 0.416D+00 Coeff: 0.177D-01-0.347D-01-0.624D-02 0.100D-01 0.177D-01 0.794D-01 Coeff: 0.106D+00 0.394D+00 0.416D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=9.11D-05 DE=-5.41D-08 OVMax= 5.98D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.66259182157 Delta-E= -0.000000009147 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66259182157 IErMin=10 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-02-0.152D-01-0.348D-02 0.329D-02 0.688D-02 0.335D-01 Coeff-Com: 0.500D-01 0.228D+00 0.304D+00 0.386D+00 Coeff: 0.777D-02-0.152D-01-0.348D-02 0.329D-02 0.688D-02 0.335D-01 Coeff: 0.500D-01 0.228D+00 0.304D+00 0.386D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=1.88D-05 DE=-9.15D-09 OVMax= 7.59D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.66259182295 Delta-E= -0.000000001374 Rises=F Damp=F DIIS: error= 9.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66259182295 IErMin=11 ErrMin= 9.16D-07 ErrMax= 9.16D-07 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.354D-02 0.963D-04-0.184D-02-0.224D-02-0.115D-01 Coeff-Com: -0.117D-01 0.110D-03 0.504D-01 0.301D+00 0.674D+00 Coeff: -0.178D-02 0.354D-02 0.963D-04-0.184D-02-0.224D-02-0.115D-01 Coeff: -0.117D-01 0.110D-03 0.504D-01 0.301D+00 0.674D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=4.82D-06 DE=-1.37D-09 OVMax= 1.30D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.66259182324 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66259182324 IErMin=12 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.246D-02 0.105D-03-0.124D-02-0.156D-02-0.715D-02 Coeff-Com: -0.815D-02-0.771D-03 0.174D-01 0.160D+00 0.348D+00 0.492D+00 Coeff: -0.124D-02 0.246D-02 0.105D-03-0.124D-02-0.156D-02-0.715D-02 Coeff: -0.815D-02-0.771D-03 0.174D-01 0.160D+00 0.348D+00 0.492D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=3.77D-06 DE=-3.00D-10 OVMax= 2.80D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.66259182326 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.66259182326 IErMin=13 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-03 0.941D-03 0.154D-03-0.303D-03-0.478D-03-0.271D-02 Coeff-Com: -0.407D-02-0.523D-02-0.621D-02 0.430D-01 0.903D-01 0.390D+00 Coeff-Com: 0.495D+00 Coeff: -0.478D-03 0.941D-03 0.154D-03-0.303D-03-0.478D-03-0.271D-02 Coeff: -0.407D-02-0.523D-02-0.621D-02 0.430D-01 0.903D-01 0.390D+00 Coeff: 0.495D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=7.75D-07 DE=-1.73D-11 OVMax= 2.30D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.66259182327 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66259182327 IErMin=14 ErrMin= 5.12D-08 ErrMax= 5.12D-08 EMaxC= 1.00D-01 BMatC= 8.01D-13 BMatP= 6.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.362D-04 0.311D-04 0.636D-04 0.435D-04 0.742D-04 Coeff-Com: -0.320D-03-0.202D-02-0.481D-02-0.127D-01-0.244D-01 0.106D+00 Coeff-Com: 0.311D+00 0.628D+00 Coeff: 0.169D-04-0.362D-04 0.311D-04 0.636D-04 0.435D-04 0.742D-04 Coeff: -0.320D-03-0.202D-02-0.481D-02-0.127D-01-0.244D-01 0.106D+00 Coeff: 0.311D+00 0.628D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=3.28D-07 DE=-3.64D-12 OVMax= 1.48D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.66259182327 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.64D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.66259182327 IErMin=15 ErrMin= 8.64D-09 ErrMax= 8.64D-09 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 8.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.854D-04-0.143D-04 0.298D-04 0.434D-04 0.250D-03 Coeff-Com: 0.343D-03 0.498D-03 0.114D-02-0.341D-02-0.494D-02-0.403D-01 Coeff-Com: -0.895D-01 0.680D-02 0.113D+01 Coeff: 0.434D-04-0.854D-04-0.143D-04 0.298D-04 0.434D-04 0.250D-03 Coeff: 0.343D-03 0.498D-03 0.114D-02-0.341D-02-0.494D-02-0.403D-01 Coeff: -0.895D-01 0.680D-02 0.113D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.88D-07 DE=-1.36D-12 OVMax= 1.18D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.66259182327 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.77D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.66259182327 IErMin=16 ErrMin= 2.77D-09 ErrMax= 2.77D-09 EMaxC= 1.00D-01 BMatC= 2.29D-15 BMatP= 2.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.97D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.247D-06-0.350D-05-0.481D-05-0.303D-05 0.791D-05 0.677D-04 Coeff-Com: 0.180D-03 0.464D-03 0.754D-03 0.182D-02-0.143D-01-0.321D-01 Coeff-Com: -0.564D-01 0.137D+00 0.962D+00 Coeff: 0.247D-06-0.350D-05-0.481D-05-0.303D-05 0.791D-05 0.677D-04 Coeff: 0.180D-03 0.464D-03 0.754D-03 0.182D-02-0.143D-01-0.321D-01 Coeff: -0.564D-01 0.137D+00 0.962D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=6.70D-08 DE=-3.64D-12 OVMax= 4.18D-07 SCF Done: E(RB+HF-LYP) = -1682.66259182 A.U. after 16 cycles Convg = 0.3698D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132811674365D+03 PE=-8.237738492731D+03 EE= 3.358770490858D+03 Leave Link 502 at Wed Apr 9 09:48:14 2008, MaxMem= 1258291200 cpu: 159.2 (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= 2775 NPrTT= 15425 LenC2= 2755 LenP2D= 11489. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:48:21 2008, MaxMem= 1258291200 cpu: 22.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:48:22 2008, MaxMem= 1258291200 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 Wed Apr 9 09:48:50 2008, MaxMem= 1258291200 cpu: 103.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.65608088D-02 2.30442996D-01-5.30234419D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.004056338 -0.016389083 0.003694215 2 29 -0.002809071 0.002834736 0.000948744 3 29 0.001612570 0.002802422 -0.002302467 4 29 -0.003217494 0.001681694 -0.001583795 5 29 -0.000963463 0.002401950 -0.003229779 6 29 -0.001735944 0.007018506 -0.001593022 7 29 0.001679916 0.003850839 0.000262198 8 29 -0.000389126 0.003308169 0.002164420 9 6 0.003547269 -0.014757187 0.003269109 10 8 -0.001780995 0.007247954 -0.001629622 ------------------------------------------------------------------- Cartesian Forces: Max 0.016389083 RMS 0.005006059 Leave Link 716 at Wed Apr 9 09:48:50 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 Trust test= 1.86D+00 RLast= 2.82D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00348 0.07245 0.09502 0.10951 0.12645 Eigenvalues --- 0.13199 0.14703 0.14998 0.18452 0.18816 Eigenvalues --- 0.20147 0.21593 0.24529 0.24812 0.28442 Eigenvalues --- 0.32504 0.32742 0.34403 0.54556 0.63485 Eigenvalues --- 0.76586 0.77261 0.87449 1.62268 RFO step: Lambda=-1.82497098D-03. Quartic linear search produced a step of 2.00000. TrRot= 0.001027 -0.004148 0.000986 0.000006 -0.000003 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17753 0.00406 0.02133 0.00004 0.02242 -0.15512 Y1 -1.34759 -0.01639 -0.08684 0.00010 -0.09089 -1.43848 Z1 0.16253 0.00369 0.01918 0.00004 0.02020 0.18274 X2 3.50395 -0.00281 0.01768 -0.02117 -0.00242 3.50153 Y2 -3.81586 0.00283 0.02586 0.00610 0.02785 -3.78801 Z2 -1.56012 0.00095 -0.02429 0.01339 -0.00990 -1.57002 X3 2.65696 0.00161 -0.14978 0.04022 -0.10854 2.54842 Y3 0.49790 0.00280 0.15503 -0.03329 0.11762 0.61552 Z3 -2.69235 -0.00230 0.04841 -0.01582 0.03359 -2.65876 X4 -4.19302 -0.00322 0.08233 -0.02615 0.05722 -4.13581 Y4 -0.95164 0.00168 0.20399 -0.04821 0.15159 -0.80005 Z4 -1.65414 -0.00158 0.01416 -0.00599 0.00915 -1.64500 X5 0.84463 -0.00096 -0.00301 -0.00410 -0.00606 0.83857 Y5 -3.10748 0.00240 0.03162 0.00233 0.02981 -3.07767 Z5 4.46187 -0.00323 0.02401 -0.02593 -0.00093 4.46094 X6 -1.23371 -0.00174 -0.01315 -0.00452 -0.01668 -1.25039 Y6 2.95375 0.00702 0.05573 0.01633 0.06790 3.02165 Z6 -0.80855 -0.00159 -0.01184 -0.00401 -0.01487 -0.82342 X7 -2.90090 0.00168 -0.03192 0.02020 -0.01064 -2.91154 Y7 -5.17336 0.00385 0.01382 0.01627 0.02591 -5.14745 Z7 -0.59548 0.00026 -0.01852 0.00755 -0.00999 -0.60547 X8 -0.18497 -0.00039 -0.05259 0.01240 -0.03919 -0.22416 Y8 1.25511 0.00331 0.12918 -0.02601 0.09902 1.35413 Z8 3.74161 0.00216 -0.17244 0.04658 -0.12487 3.61674 X9 0.92892 0.00355 0.06402 -0.01027 0.05485 0.98376 Y9 -5.85078 -0.01476 -0.26346 0.04147 -0.22613 -6.07691 Z9 1.18161 0.00327 0.05930 -0.00970 0.05059 1.23220 X10 1.46548 -0.00178 0.06511 -0.01717 0.04905 1.51453 Y10 -8.02356 0.00725 -0.26493 0.06639 -0.20267 -8.22623 Z10 1.67715 -0.00163 0.06203 -0.01598 0.04704 1.72419 Item Value Threshold Converged? Maximum Force 0.016389 0.000450 NO RMS Force 0.005006 0.000300 NO Maximum Displacement 0.226127 0.001800 NO RMS Displacement 0.081523 0.001200 NO Predicted change in Energy=-1.840713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:48:50 2008, MaxMem= 1258291200 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 -0.082084 -0.761210 0.096700 2 29 0 1.852932 -2.004531 -0.830816 3 29 0 1.348564 0.325718 -1.406955 4 29 0 -2.188575 -0.423368 -0.870496 5 29 0 0.443752 -1.628633 2.360626 6 29 0 -0.661676 1.598986 -0.435734 7 29 0 -1.540719 -2.723914 -0.320401 8 29 0 -0.118621 0.716574 1.913895 9 6 0 0.520584 -3.215763 0.652052 10 8 0 0.801453 -4.353135 0.912401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.480004 0.000000 3 Cu 2.342892 2.452832 0.000000 4 Cu 2.342415 4.339981 3.655170 0.000000 5 Cu 2.480784 3.508902 4.339682 4.338428 0.000000 6 Cu 2.487958 4.411880 2.570126 2.571061 4.411250 7 Cu 2.480685 3.506409 4.339217 2.452515 3.510794 8 Cu 2.342516 4.338764 3.651500 3.651987 2.452718 9 C 2.587751 2.332624 4.179372 4.177938 2.333262 10 O 3.787866 3.108111 5.250753 5.249957 3.106158 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.412876 0.000000 8 Cu 2.567940 4.341820 0.000000 9 C 5.075709 2.331641 4.179007 0.000000 10 O 6.275823 3.108043 5.248950 1.200118 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3130384 0.2419035 0.2418328 Leave Link 202 at Wed Apr 9 09:48:51 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2058.3236487096 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:48:51 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2755 LenP2D= 11454. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:48:54 2008, MaxMem= 1258291200 cpu: 10.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:48:54 2008, MaxMem= 1258291200 cpu: 0.2 (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= -1471.78131123014 Leave Link 401 at Wed Apr 9 09:48:57 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 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= -1682.66126579969 DIIS: error= 5.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66126579969 IErMin= 1 ErrMin= 5.01D-03 ErrMax= 5.01D-03 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.01D-03 MaxDP=5.89D-02 OVMax= 6.23D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.66334618899 Delta-E= -0.002080389294 Rises=F Damp=T DIIS: error= 2.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66334618899 IErMin= 2 ErrMin= 2.53D-03 ErrMax= 2.53D-03 EMaxC= 1.00D-01 BMatC= 7.94D-04 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: -0.282D+00 0.128D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.275D+00 0.128D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=2.19D-02 DE=-2.08D-03 OVMax= 4.13D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66247962494 Delta-E= 0.000866564049 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66334618899 IErMin= 2 ErrMin= 2.53D-03 ErrMax= 3.45D-03 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 7.94D-04 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.587D+00 0.121D+01 0.377D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.854D-01 0.696D+00 0.389D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.88D-04 MaxDP=3.03D-02 DE= 8.67D-04 OVMax= 4.18D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.66422176111 Delta-E= -0.001742136169 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66422176111 IErMin= 4 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 7.94D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.302D+00 0.577D+00 0.404D+00 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.398D+00 0.602D+00 Coeff: -0.528D-01 0.101D+00 0.399D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.43D-04 MaxDP=1.65D-02 DE=-1.74D-03 OVMax= 2.50D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.66596355589 Delta-E= -0.001741794778 Rises=F Damp=F DIIS: error= 9.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66596355589 IErMin= 5 ErrMin= 9.02D-04 ErrMax= 9.02D-04 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 7.94D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03 Coeff-Com: 0.357D-01-0.847D-01 0.268D+00 0.456D+00 0.325D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: 0.354D-01-0.840D-01 0.266D+00 0.454D+00 0.329D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=5.13D-03 DE=-1.74D-03 OVMax= 8.37D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.66627509084 Delta-E= -0.000311534950 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66627509084 IErMin= 6 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 3.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.103D+00-0.213D+00 0.108D+00 0.275D+00 0.279D+00 0.448D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00 Coeff: 0.103D+00-0.213D+00 0.107D+00 0.274D+00 0.279D+00 0.449D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=1.01D-03 DE=-3.12D-04 OVMax= 1.86D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.66628574358 Delta-E= -0.000010652740 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66628574358 IErMin= 7 ErrMin= 5.71D-05 ErrMax= 5.71D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-01-0.162D+00 0.121D-01 0.100D+00 0.149D+00 0.365D+00 Coeff-Com: 0.454D+00 Coeff: 0.813D-01-0.162D+00 0.121D-01 0.100D+00 0.149D+00 0.365D+00 Coeff: 0.454D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=4.61D-04 DE=-1.07D-05 OVMax= 5.11D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.66628735341 Delta-E= -0.000001609837 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66628735341 IErMin= 8 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-01-0.737D-01-0.354D-02 0.327D-01 0.598D-01 0.164D+00 Coeff-Com: 0.273D+00 0.511D+00 Coeff: 0.373D-01-0.737D-01-0.354D-02 0.327D-01 0.598D-01 0.164D+00 Coeff: 0.273D+00 0.511D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.99D-04 DE=-1.61D-06 OVMax= 9.69D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.66628740362 Delta-E= -0.000000050202 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66628740362 IErMin= 9 ErrMin= 9.48D-06 ErrMax= 9.48D-06 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 8.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.272D-01-0.535D-02 0.670D-02 0.182D-01 0.521D-01 Coeff-Com: 0.131D+00 0.421D+00 0.389D+00 Coeff: 0.139D-01-0.272D-01-0.535D-02 0.670D-02 0.182D-01 0.521D-01 Coeff: 0.131D+00 0.421D+00 0.389D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.88D-04 DE=-5.02D-08 OVMax= 9.15D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.66628743572 Delta-E= -0.000000032100 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66628743572 IErMin=10 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-02-0.873D-02-0.295D-02 0.585D-03 0.508D-02 0.138D-01 Coeff-Com: 0.593D-01 0.227D+00 0.277D+00 0.424D+00 Coeff: 0.448D-02-0.873D-02-0.295D-02 0.585D-03 0.508D-02 0.138D-01 Coeff: 0.593D-01 0.227D+00 0.277D+00 0.424D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=2.90D-05 DE=-3.21D-08 OVMax= 2.83D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.66628743956 Delta-E= -0.000000003843 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66628743956 IErMin=11 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-03 0.185D-02-0.336D-03-0.133D-02-0.164D-02-0.661D-02 Coeff-Com: -0.149D-02 0.230D-01 0.679D-01 0.312D+00 0.607D+00 Coeff: -0.913D-03 0.185D-02-0.336D-03-0.133D-02-0.164D-02-0.661D-02 Coeff: -0.149D-02 0.230D-01 0.679D-01 0.312D+00 0.607D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=2.52D-05 DE=-3.84D-09 OVMax= 1.90D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.66628744011 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66628744011 IErMin=12 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-03 0.115D-02 0.343D-04-0.547D-03-0.875D-03-0.333D-02 Coeff-Com: -0.465D-02 0.240D-02 0.834D-02 0.111D+00 0.222D+00 0.665D+00 Coeff: -0.578D-03 0.115D-02 0.343D-04-0.547D-03-0.875D-03-0.333D-02 Coeff: -0.465D-02 0.240D-02 0.834D-02 0.111D+00 0.222D+00 0.665D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=7.28D-06 DE=-5.54D-10 OVMax= 5.10D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.66628744017 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.66628744017 IErMin=13 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.582D-03 0.121D-03-0.149D-03-0.391D-03-0.164D-02 Coeff-Com: -0.411D-02-0.556D-02-0.626D-02 0.329D-01 0.744D-01 0.474D+00 Coeff-Com: 0.437D+00 Coeff: -0.296D-03 0.582D-03 0.121D-03-0.149D-03-0.391D-03-0.164D-02 Coeff: -0.411D-02-0.556D-02-0.626D-02 0.329D-01 0.744D-01 0.474D+00 Coeff: 0.437D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=9.10D-07 DE=-5.28D-11 OVMax= 2.02D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.66628744018 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66628744018 IErMin=14 ErrMin= 7.05D-08 ErrMax= 7.05D-08 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.860D-04 0.565D-04 0.196D-04-0.490D-04-0.259D-03 Coeff-Com: -0.154D-02-0.390D-02-0.570D-02-0.729D-02-0.669D-02 0.190D+00 Coeff-Com: 0.327D+00 0.508D+00 Coeff: -0.448D-04 0.860D-04 0.565D-04 0.196D-04-0.490D-04-0.259D-03 Coeff: -0.154D-02-0.390D-02-0.570D-02-0.729D-02-0.669D-02 0.190D+00 Coeff: 0.327D+00 0.508D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=4.08D-07 DE=-1.86D-11 OVMax= 1.03D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.66628744018 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.66628744018 IErMin=15 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 5.97D-14 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.368D-04-0.149D-05 0.188D-04 0.317D-04 0.774D-04 Coeff-Com: 0.190D-03-0.445D-04-0.245D-03-0.331D-02-0.542D-02-0.195D-01 Coeff-Com: -0.148D-01 0.110D+00 0.933D+00 Coeff: 0.185D-04-0.368D-04-0.149D-05 0.188D-04 0.317D-04 0.774D-04 Coeff: 0.190D-03-0.445D-04-0.245D-03-0.331D-02-0.542D-02-0.195D-01 Coeff: -0.148D-01 0.110D+00 0.933D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=1.67D-07 DE= 9.09D-13 OVMax= 7.52D-07 SCF Done: E(RB+HF-LYP) = -1682.66628744 A.U. after 15 cycles Convg = 0.7905D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132859968260D+03 PE=-8.227765827525D+03 EE= 3.353915923114D+03 Leave Link 502 at Wed Apr 9 09:49:44 2008, MaxMem= 1258291200 cpu: 152.9 (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= 2775 NPrTT= 15425 LenC2= 2755 LenP2D= 11454. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:49:53 2008, MaxMem= 1258291200 cpu: 22.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:49:53 2008, MaxMem= 1258291200 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 Wed Apr 9 09:50:31 2008, MaxMem= 1258291200 cpu: 102.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.16441077D-02 1.26904850D-01-3.04998103D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002755903 -0.011310320 0.002550969 2 29 -0.003519940 0.004358951 0.000798854 3 29 0.002000818 -0.000206148 -0.001373995 4 29 -0.002058538 -0.001084322 -0.000756004 5 29 -0.001364645 0.003849578 -0.003967395 6 29 -0.001305610 0.005241604 -0.001218460 7 29 0.001575450 0.005598542 0.000041185 8 29 0.000306034 0.000265540 0.002424168 9 6 0.001317976 -0.005612198 0.001215299 10 8 0.000292550 -0.001101228 0.000285379 ------------------------------------------------------------------- Cartesian Forces: Max 0.011310320 RMS 0.003291489 Leave Link 716 at Wed Apr 9 09:50:31 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 Trust test= 2.01D+00 RLast= 4.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.07267 0.09534 0.10453 0.12644 Eigenvalues --- 0.13201 0.14702 0.14994 0.18414 0.18799 Eigenvalues --- 0.20127 0.21571 0.24538 0.24818 0.28387 Eigenvalues --- 0.32487 0.32721 0.34394 0.54623 0.63559 Eigenvalues --- 0.75690 0.77211 0.87386 1.62092 RFO step: Lambda=-1.15417476D-03. Quartic linear search produced a step of 1.36804. TrRot= 0.000539 -0.002225 0.000495 -0.000006 -0.000001 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.15512 0.00276 0.03067 -0.00320 0.02799 -0.12713 Y1 -1.43848 -0.01131 -0.12434 0.01248 -0.11408 -1.55256 Z1 0.18274 0.00255 0.02764 -0.00280 0.02533 0.20807 X2 3.50153 -0.00352 -0.00331 -0.01789 -0.02070 3.48084 Y2 -3.78801 0.00436 0.03810 0.01184 0.04767 -3.74034 Z2 -1.57002 0.00080 -0.01354 0.00817 -0.00487 -1.57489 X3 2.54842 0.00200 -0.14849 0.03147 -0.11646 2.43196 Y3 0.61552 -0.00021 0.16091 -0.03040 0.12826 0.74378 Z3 -2.65876 -0.00137 0.04595 -0.01101 0.03543 -2.62333 X4 -4.13581 -0.00206 0.07828 -0.01840 0.06040 -4.07540 Y4 -0.80005 -0.00108 0.20738 -0.04026 0.16495 -0.63510 Z4 -1.64500 -0.00076 0.01251 -0.00374 0.00926 -1.63574 X5 0.83857 -0.00136 -0.00829 -0.00474 -0.01253 0.82604 Y5 -3.07767 0.00385 0.04078 0.00843 0.04697 -3.03070 Z5 4.46094 -0.00397 -0.00128 -0.02094 -0.02172 4.43922 X6 -1.25039 -0.00131 -0.02282 -0.00317 -0.02542 -1.27581 Y6 3.02165 0.00524 0.09289 0.01123 0.10190 3.12355 Z6 -0.82342 -0.00122 -0.02034 -0.00292 -0.02277 -0.84619 X7 -2.91154 0.00158 -0.01455 0.01283 -0.00124 -2.91278 Y7 -5.14745 0.00560 0.03544 0.01945 0.05271 -5.09474 Z7 -0.60547 0.00004 -0.01367 0.00379 -0.00939 -0.61486 X8 -0.22416 0.00031 -0.05362 0.01029 -0.04278 -0.26694 Y8 1.35413 0.00027 0.13546 -0.02464 0.10860 1.46273 Z8 3.61674 0.00242 -0.17083 0.03652 -0.13381 3.48293 X9 0.98376 0.00132 0.07503 -0.00906 0.06644 1.05020 Y9 -6.07691 -0.00561 -0.30935 0.03748 -0.27411 -6.35102 Z9 1.23220 0.00122 0.06921 -0.00845 0.06126 1.29346 X10 1.51453 0.00029 0.06710 -0.00323 0.06430 1.57883 Y10 -8.22623 -0.00110 -0.27726 0.01663 -0.26287 -8.48911 Z10 1.72419 0.00029 0.06435 -0.00357 0.06128 1.78547 Item Value Threshold Converged? Maximum Force 0.011310 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.274105 0.001800 NO RMS Displacement 0.098056 0.001200 NO Predicted change in Energy=-1.492808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:50:31 2008, MaxMem= 1258291200 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 -0.067273 -0.821579 0.110104 2 29 0 1.841979 -1.979304 -0.833394 3 29 0 1.286936 0.393590 -1.388205 4 29 0 -2.156610 -0.336083 -0.865595 5 29 0 0.437119 -1.603775 2.349132 6 29 0 -0.675127 1.652912 -0.447783 7 29 0 -1.541377 -2.696023 -0.325370 8 29 0 -0.141257 0.774042 1.843086 9 6 0 0.555741 -3.360813 0.684469 10 8 0 0.835481 -4.492242 0.944828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.423997 0.000000 3 Cu 2.356999 2.499303 0.000000 4 Cu 2.356486 4.323186 3.558589 0.000000 5 Cu 2.424766 3.499018 4.321960 4.320758 0.000000 6 Cu 2.608415 4.435934 2.513956 2.515046 4.434618 7 Cu 2.424079 3.495551 4.321421 2.497934 3.501488 8 Cu 2.356843 4.321769 3.553268 3.554009 2.498923 9 C 2.676892 2.422166 4.350421 4.348395 2.423294 10 O 3.871110 3.238822 5.433066 5.431749 3.236356 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.436057 0.000000 8 Cu 2.511077 4.324799 0.000000 9 C 5.285307 2.420666 4.350313 0.000000 10 O 6.479522 3.238713 5.430896 1.194224 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3227724 0.2376787 0.2375870 Leave Link 202 at Wed Apr 9 09:50:32 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2053.2608446289 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:50:32 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2752 LenP2D= 11417. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:50:35 2008, MaxMem= 1258291200 cpu: 10.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:50:35 2008, MaxMem= 1258291200 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= -1472.05542048697 Leave Link 401 at Wed Apr 9 09:50:37 2008, MaxMem= 1258291200 cpu: 8.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.66276806621 DIIS: error= 5.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66276806621 IErMin= 1 ErrMin= 5.87D-03 ErrMax= 5.87D-03 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.38D-03 MaxDP=7.03D-02 OVMax= 6.46D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.66537196312 Delta-E= -0.002603896914 Rises=F Damp=T DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66537196312 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 Coeff-Com: -0.340D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.330D+00 0.133D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=2.50D-02 DE=-2.60D-03 OVMax= 5.14D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66297816291 Delta-E= 0.002393800214 Rises=F Damp=F DIIS: error= 4.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66537196312 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 1.34D-01 WtEn= 8.66D-01 Coeff-Com: -0.638D+00 0.129D+01 0.348D+00 Coeff-En: 0.000D+00 0.691D+00 0.309D+00 Coeff: -0.854D-01 0.772D+00 0.314D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=3.10D-02 DE= 2.39D-03 OVMax= 5.17D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.66733632272 Delta-E= -0.004358159807 Rises=F Damp=F DIIS: error= 2.08D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66733632272 IErMin= 4 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.313D+00 0.599D+00 0.348D+00 0.367D+00 Coeff-En: 0.000D+00 0.000D+00 0.295D+00 0.705D+00 Coeff: -0.563D-01 0.108D+00 0.305D+00 0.644D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.54D-04 MaxDP=1.49D-02 DE=-4.36D-03 OVMax= 2.80D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.66849559559 Delta-E= -0.001159272868 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66849559559 IErMin= 5 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 5.20D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.838D-01-0.180D+00 0.176D+00 0.566D+00 0.354D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.301D+00 0.699D+00 Coeff: 0.828D-01-0.178D+00 0.174D+00 0.563D+00 0.358D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=6.71D-03 DE=-1.16D-03 OVMax= 1.16D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.66901260385 Delta-E= -0.000517008259 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66901260385 IErMin= 6 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 5.20D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.121D+00-0.247D+00 0.515D-01 0.322D+00 0.274D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.121D+00-0.247D+00 0.514D-01 0.322D+00 0.274D+00 0.479D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=1.11D-03 DE=-5.17D-04 OVMax= 1.98D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.66902214157 Delta-E= -0.000009537728 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66902214157 IErMin= 7 ErrMin= 6.48D-05 ErrMax= 6.48D-05 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-01-0.148D+00-0.282D-02 0.112D+00 0.129D+00 0.370D+00 Coeff-Com: 0.466D+00 Coeff: 0.743D-01-0.148D+00-0.282D-02 0.112D+00 0.129D+00 0.370D+00 Coeff: 0.466D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.63D-04 DE=-9.54D-06 OVMax= 5.04D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.66902338337 Delta-E= -0.000001241802 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66902338337 IErMin= 8 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 9.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.607D-01-0.850D-02 0.300D-01 0.441D-01 0.164D+00 Coeff-Com: 0.282D+00 0.518D+00 Coeff: 0.307D-01-0.607D-01-0.850D-02 0.300D-01 0.441D-01 0.164D+00 Coeff: 0.282D+00 0.518D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=2.51D-04 DE=-1.24D-06 OVMax= 1.45D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.66902348536 Delta-E= -0.000000101983 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66902348536 IErMin= 9 ErrMin= 7.46D-06 ErrMax= 7.46D-06 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 9.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.255D-01-0.568D-02 0.822D-02 0.160D-01 0.695D-01 Coeff-Com: 0.149D+00 0.378D+00 0.397D+00 Coeff: 0.130D-01-0.255D-01-0.568D-02 0.822D-02 0.160D-01 0.695D-01 Coeff: 0.149D+00 0.378D+00 0.397D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.01D-04 DE=-1.02D-07 OVMax= 6.22D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.66902350139 Delta-E= -0.000000016036 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66902350139 IErMin=10 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-02-0.814D-02-0.240D-02 0.148D-02 0.481D-02 0.235D-01 Coeff-Com: 0.620D-01 0.178D+00 0.269D+00 0.468D+00 Coeff: 0.416D-02-0.814D-02-0.240D-02 0.148D-02 0.481D-02 0.235D-01 Coeff: 0.620D-01 0.178D+00 0.269D+00 0.468D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=3.76D-05 DE=-1.60D-08 OVMax= 2.49D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.66902350339 Delta-E= -0.000000001999 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66902350339 IErMin=11 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.262D-02 0.318D-04-0.199D-02-0.206D-02-0.798D-02 Coeff-Com: -0.531D-02 0.133D-01 0.875D-01 0.449D+00 0.467D+00 Coeff: -0.131D-02 0.262D-02 0.318D-04-0.199D-02-0.206D-02-0.798D-02 Coeff: -0.531D-02 0.133D-01 0.875D-01 0.449D+00 0.467D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=1.12D-05 DE=-2.00D-09 OVMax= 1.36D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.66902350446 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66902350446 IErMin=12 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03 0.117D-02 0.756D-04-0.792D-03-0.873D-03-0.363D-02 Coeff-Com: -0.370D-02 0.295D-02 0.168D-01 0.162D+00 0.149D+00 0.677D+00 Coeff: -0.585D-03 0.117D-02 0.756D-04-0.792D-03-0.873D-03-0.363D-02 Coeff: -0.370D-02 0.295D-02 0.168D-01 0.162D+00 0.149D+00 0.677D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=4.69D-06 DE=-1.06D-09 OVMax= 3.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.66902350448 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.66902350448 IErMin=12 ErrMin= 2.52D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.511D-03 0.124D-03-0.177D-03-0.326D-03-0.202D-02 Coeff-Com: -0.377D-02-0.532D-02-0.100D-01 0.345D-01 0.201D-01 0.581D+00 Coeff-Com: 0.385D+00 Coeff: -0.259D-03 0.511D-03 0.124D-03-0.177D-03-0.326D-03-0.202D-02 Coeff: -0.377D-02-0.532D-02-0.100D-01 0.345D-01 0.201D-01 0.581D+00 Coeff: 0.385D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=9.42D-07 DE=-2.23D-11 OVMax= 1.84D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.66902350450 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66902350450 IErMin=14 ErrMin= 5.02D-08 ErrMax= 5.02D-08 EMaxC= 1.00D-01 BMatC= 7.64D-13 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-04 0.799D-04 0.401D-04 0.680D-05-0.429D-04-0.498D-03 Coeff-Com: -0.122D-02-0.284D-02-0.677D-02-0.622D-02-0.759D-02 0.236D+00 Coeff-Com: 0.189D+00 0.601D+00 Coeff: -0.413D-04 0.799D-04 0.401D-04 0.680D-05-0.429D-04-0.498D-03 Coeff: -0.122D-02-0.284D-02-0.677D-02-0.622D-02-0.759D-02 0.236D+00 Coeff: 0.189D+00 0.601D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=7.77D-07 DE=-2.32D-11 OVMax= 7.73D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.66902350450 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.66902350450 IErMin=15 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 7.43D-14 BMatP= 7.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.276D-04-0.163D-05 0.191D-04 0.245D-04 0.706D-04 Coeff-Com: 0.728D-04-0.107D-03-0.789D-03-0.462D-02-0.380D-02 0.307D-03 Coeff-Com: -0.154D-01 0.201D+00 0.823D+00 Coeff: 0.138D-04-0.276D-04-0.163D-05 0.191D-04 0.245D-04 0.706D-04 Coeff: 0.728D-04-0.107D-03-0.789D-03-0.462D-02-0.380D-02 0.307D-03 Coeff: -0.154D-01 0.201D+00 0.823D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=2.15D-07 DE= 0.00D+00 OVMax= 3.01D-07 SCF Done: E(RB+HF-LYP) = -1682.66902350 A.U. after 15 cycles Convg = 0.5927D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132878351360D+03 PE=-8.217960302393D+03 EE= 3.349152082900D+03 Leave Link 502 at Wed Apr 9 09:51:25 2008, MaxMem= 1258291200 cpu: 150.3 (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= 2775 NPrTT= 15425 LenC2= 2752 LenP2D= 11417. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:51:32 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:51:32 2008, MaxMem= 1258291200 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 Wed Apr 9 09:51:59 2008, MaxMem= 1258291200 cpu: 102.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.83268335D-02 7.13467695D-02-1.87887412D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000821578 -0.003340922 0.000795235 2 29 -0.002425382 0.004437979 0.000007346 3 29 0.001892018 -0.003057768 -0.000175229 4 29 -0.000524090 -0.003455614 0.000183508 5 29 -0.001244176 0.004076323 -0.002610125 6 29 -0.001122494 0.004493208 -0.001071206 7 29 0.000416801 0.004944312 -0.000391179 8 29 0.000923253 -0.002750315 0.002116896 9 6 0.001548598 -0.006637670 0.001391573 10 8 -0.000286106 0.001290467 -0.000246819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637670 RMS 0.002573604 Leave Link 716 at Wed Apr 9 09:51:59 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 8 Trust test= 1.83D+00 RLast= 5.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00350 0.07290 0.09564 0.10210 0.12643 Eigenvalues --- 0.13203 0.14696 0.14985 0.18374 0.18770 Eigenvalues --- 0.20107 0.21554 0.24547 0.24824 0.28319 Eigenvalues --- 0.32472 0.32705 0.34228 0.54701 0.63629 Eigenvalues --- 0.75217 0.77118 0.87289 1.62049 RFO step: Lambda=-5.99714335D-04. Quartic linear search produced a step of 0.65195. TrRot= 0.001173 -0.004787 0.001093 -0.000003 -0.000003 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.12713 0.00082 0.01825 -0.00750 0.01191 -0.11522 Y1 -1.55256 -0.00334 -0.07438 0.03048 -0.04868 -1.60124 Z1 0.20807 0.00080 0.01651 -0.00676 0.01085 0.21892 X2 3.48084 -0.00243 -0.01349 -0.00616 -0.01850 3.46234 Y2 -3.74034 0.00444 0.03108 0.00540 0.03167 -3.70867 Z2 -1.57489 0.00001 -0.00318 0.00267 0.00060 -1.57429 X3 2.43196 0.00189 -0.07593 0.03444 -0.04030 2.39165 Y3 0.74378 -0.00306 0.08362 -0.03986 0.03896 0.78273 Z3 -2.62333 -0.00018 0.02310 -0.00976 0.01444 -2.60888 X4 -4.07540 -0.00052 0.03938 -0.01716 0.02340 -4.05201 Y4 -0.63510 -0.00346 0.10754 -0.04992 0.05286 -0.58225 Z4 -1.63574 0.00018 0.00604 -0.00218 0.00494 -1.63080 X5 0.82604 -0.00124 -0.00817 -0.00205 -0.00908 0.81695 Y5 -3.03070 0.00408 0.03062 0.00353 0.02936 -3.00133 Z5 4.43922 -0.00261 -0.01416 -0.00696 -0.02003 4.41919 X6 -1.27581 -0.00112 -0.01657 -0.00098 -0.01635 -1.29216 Y6 3.12355 0.00449 0.06644 0.00423 0.06589 3.18944 Z6 -0.84619 -0.00107 -0.01484 -0.00139 -0.01515 -0.86133 X7 -2.91278 0.00042 -0.00081 0.00380 0.00413 -2.90865 Y7 -5.09474 0.00494 0.03436 0.00671 0.03630 -5.05844 Z7 -0.61486 -0.00039 -0.00612 0.00147 -0.00356 -0.61842 X8 -0.26694 0.00092 -0.02789 0.01327 -0.01345 -0.28039 Y8 1.46273 -0.00275 0.07080 -0.03401 0.03201 1.49474 Z8 3.48293 0.00212 -0.08724 0.03969 -0.04646 3.43647 X9 1.05020 0.00155 0.04331 -0.01491 0.02953 1.07973 Y9 -6.35102 -0.00664 -0.17870 0.06073 -0.12277 -6.47379 Z9 1.29346 0.00139 0.03994 -0.01378 0.02725 1.32071 X10 1.57883 -0.00029 0.04192 -0.01431 0.02872 1.60755 Y10 -8.48911 0.00129 -0.17138 0.06058 -0.11559 -8.60470 Z10 1.78547 -0.00025 0.03995 -0.01394 0.02711 1.81257 Item Value Threshold Converged? Maximum Force 0.006638 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.122770 0.001800 NO RMS Displacement 0.042109 0.001200 NO Predicted change in Energy=-3.627187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:51:59 2008, MaxMem= 1258291200 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 -0.060970 -0.847341 0.115846 2 29 0 1.832189 -1.962544 -0.833077 3 29 0 1.265607 0.414205 -1.380561 4 29 0 -2.144229 -0.308113 -0.862982 5 29 0 0.432313 -1.588238 2.338535 6 29 0 -0.683780 1.687779 -0.455798 7 29 0 -1.539192 -2.676813 -0.327255 8 29 0 -0.148375 0.790981 1.818502 9 6 0 0.571366 -3.425780 0.698891 10 8 0 0.850681 -4.553412 0.959172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.393362 0.000000 3 Cu 2.364432 2.503934 0.000000 4 Cu 2.364073 4.306964 3.523722 0.000000 5 Cu 2.394285 3.486959 4.305326 4.304300 0.000000 6 Cu 2.672359 4.449415 2.505452 2.506451 4.448173 7 Cu 2.393418 3.483138 4.304735 2.502761 3.489737 8 Cu 2.364482 4.305276 3.517856 3.518778 2.503660 9 C 2.718113 2.465292 4.421717 4.419701 2.466643 10 O 3.908614 3.299714 5.506698 5.505660 3.296958 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.449485 0.000000 8 Cu 2.502668 4.308624 0.000000 9 C 5.390472 2.463409 4.421835 0.000000 10 O 6.580970 3.299699 5.504461 1.190511 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3271533 0.2360930 0.2359896 Leave Link 202 at Wed Apr 9 09:52:00 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2052.0573337239 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:52:00 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2752 LenP2D= 11397. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:52:03 2008, MaxMem= 1258291200 cpu: 10.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:52:03 2008, MaxMem= 1258291200 cpu: 0.2 (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= -1472.67539586786 Leave Link 401 at Wed Apr 9 09:52:06 2008, MaxMem= 1258291200 cpu: 8.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.66889474274 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66889474274 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 5.49D-04 BMatP= 5.49D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.071 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.02D-03 MaxDP=4.30D-02 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.66933608015 Delta-E= -0.000441337417 Rises=F Damp=T DIIS: error= 9.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66933608015 IErMin= 2 ErrMin= 9.06D-04 ErrMax= 9.06D-04 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.49D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.06D-03 Coeff-Com: -0.213D+00 0.121D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.211D+00 0.121D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.61D-04 MaxDP=1.60D-02 DE=-4.41D-04 OVMax= 2.01D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66904073209 Delta-E= 0.000295348065 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66933608015 IErMin= 2 ErrMin= 9.06D-04 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 8.18D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: -0.613D+00 0.123D+01 0.385D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.123D+00 0.763D+00 0.361D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=1.17D-02 DE= 2.95D-04 OVMax= 2.01D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.66965019702 Delta-E= -0.000609464930 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66965019702 IErMin= 4 ErrMin= 8.94D-04 ErrMax= 8.94D-04 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: -0.298D+00 0.567D+00 0.380D+00 0.351D+00 Coeff-En: 0.000D+00 0.000D+00 0.330D+00 0.670D+00 Coeff: -0.746D-01 0.142D+00 0.342D+00 0.590D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=5.42D-03 DE=-6.09D-04 OVMax= 1.06D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.66992079875 Delta-E= -0.000270601729 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66992079875 IErMin= 5 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.891D-01-0.189D+00 0.191D+00 0.531D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.202D+00 0.798D+00 Coeff: 0.888D-01-0.189D+00 0.191D+00 0.529D+00 0.380D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=1.85D-03 DE=-2.71D-04 OVMax= 3.56D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.66997402361 Delta-E= -0.000053224865 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66997402361 IErMin= 6 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 5.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00-0.219D+00 0.737D-01 0.312D+00 0.275D+00 0.451D+00 Coeff: 0.107D+00-0.219D+00 0.737D-01 0.312D+00 0.275D+00 0.451D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=3.07D-04 DE=-5.32D-05 OVMax= 5.99D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.66997488192 Delta-E= -0.000000858307 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66997488192 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-01-0.128D+00 0.664D-02 0.110D+00 0.121D+00 0.311D+00 Coeff-Com: 0.515D+00 Coeff: 0.643D-01-0.128D+00 0.664D-02 0.110D+00 0.121D+00 0.311D+00 Coeff: 0.515D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=1.13D-04 DE=-8.58D-07 OVMax= 1.78D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.66997499034 Delta-E= -0.000000108420 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66997499034 IErMin= 8 ErrMin= 7.08D-06 ErrMax= 7.08D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 7.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-01-0.507D-01-0.695D-02 0.253D-01 0.386D-01 0.121D+00 Coeff-Com: 0.337D+00 0.511D+00 Coeff: 0.257D-01-0.507D-01-0.695D-02 0.253D-01 0.386D-01 0.121D+00 Coeff: 0.337D+00 0.511D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.28D-04 DE=-1.08D-07 OVMax= 3.49D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.66997500037 Delta-E= -0.000000010032 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66997500037 IErMin= 9 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.207D-01-0.465D-02 0.705D-02 0.144D-01 0.399D-01 Coeff-Com: 0.172D+00 0.343D+00 0.438D+00 Coeff: 0.105D-01-0.207D-01-0.465D-02 0.705D-02 0.144D-01 0.399D-01 Coeff: 0.172D+00 0.343D+00 0.438D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=3.85D-05 DE=-1.00D-08 OVMax= 2.12D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.66997500198 Delta-E= -0.000000001609 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66997500198 IErMin=10 ErrMin= 7.75D-07 ErrMax= 7.75D-07 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.202D-02-0.153D-02-0.116D-02 0.101D-02 0.940D-03 Coeff-Com: 0.411D-01 0.101D+00 0.275D+00 0.585D+00 Coeff: 0.106D-02-0.202D-02-0.153D-02-0.116D-02 0.101D-02 0.940D-03 Coeff: 0.411D-01 0.101D+00 0.275D+00 0.585D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.35D-05 DE=-1.61D-09 OVMax= 1.23D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.66997500202 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66997500202 IErMin=11 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.329D-02-0.924D-05-0.239D-02-0.265D-02-0.112D-01 Coeff-Com: -0.132D-01-0.222D-02 0.136D+00 0.548D+00 0.346D+00 Coeff: -0.165D-02 0.329D-02-0.924D-05-0.239D-02-0.265D-02-0.112D-01 Coeff: -0.132D-01-0.222D-02 0.136D+00 0.548D+00 0.346D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.93D-06 DE=-3.41D-11 OVMax= 6.34D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.66997500227 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66997500227 IErMin=12 ErrMin= 8.84D-08 ErrMax= 8.84D-08 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-03 0.148D-02 0.483D-04-0.101D-02-0.121D-02-0.438D-02 Coeff-Com: -0.750D-02-0.319D-02 0.415D-01 0.219D+00 0.120D+00 0.636D+00 Coeff: -0.742D-03 0.148D-02 0.483D-04-0.101D-02-0.121D-02-0.438D-02 Coeff: -0.750D-02-0.319D-02 0.415D-01 0.219D+00 0.120D+00 0.636D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=8.79D-07 DE=-2.49D-10 OVMax= 1.32D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.66997500226 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.66997500227 IErMin=12 ErrMin= 8.84D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.539D-03 0.107D-03-0.229D-03-0.423D-03-0.135D-02 Coeff-Com: -0.499D-02-0.481D-02-0.142D-02 0.498D-01 0.828D-02 0.580D+00 Coeff-Com: 0.374D+00 Coeff: -0.274D-03 0.539D-03 0.107D-03-0.229D-03-0.423D-03-0.135D-02 Coeff: -0.499D-02-0.481D-02-0.142D-02 0.498D-01 0.828D-02 0.580D+00 Coeff: 0.374D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=4.96D-07 DE= 1.82D-12 OVMax= 4.79D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.66997500227 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66997500227 IErMin=14 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.11D-14 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.342D-04 0.173D-04 0.502D-04 0.361D-04 0.142D-03 Coeff-Com: -0.273D-03-0.861D-03-0.462D-02-0.121D-01-0.656D-02 0.101D+00 Coeff-Com: 0.365D-01 0.887D+00 Coeff: 0.166D-04-0.342D-04 0.173D-04 0.502D-04 0.361D-04 0.142D-03 Coeff: -0.273D-03-0.861D-03-0.462D-02-0.121D-01-0.656D-02 0.101D+00 Coeff: 0.365D-01 0.887D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=1.73D-07 DE=-1.00D-11 OVMax= 1.99D-07 SCF Done: E(RB+HF-LYP) = -1682.66997500 A.U. after 14 cycles Convg = 0.4938D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132883763916D+03 PE=-8.215665415050D+03 EE= 3.348054342408D+03 Leave Link 502 at Wed Apr 9 09:52:50 2008, MaxMem= 1258291200 cpu: 144.8 (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= 2775 NPrTT= 15425 LenC2= 2752 LenP2D= 11397. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:52:57 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:52:57 2008, MaxMem= 1258291200 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 Wed Apr 9 09:53:30 2008, MaxMem= 1258291200 cpu: 102.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.23784024D-02 4.70911882D-02-1.33300464D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000338176 0.001339420 -0.000215528 2 29 -0.000776337 0.003500968 -0.000802077 3 29 0.001377116 -0.003337007 0.000305925 4 29 0.000182687 -0.003522090 0.000498664 5 29 -0.000828595 0.003466413 -0.000713806 6 29 -0.000853476 0.003431662 -0.000829205 7 29 -0.000865392 0.003393987 -0.000788582 8 29 0.000928437 -0.003195996 0.001465565 9 6 0.001277468 -0.005648259 0.001151887 10 8 -0.000103733 0.000570902 -0.000072843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648259 RMS 0.002073585 Leave Link 716 at Wed Apr 9 09:53:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 Trust test= 2.62D+00 RLast= 2.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.07298 0.09573 0.09980 0.12643 Eigenvalues --- 0.13204 0.14691 0.14979 0.18362 0.18678 Eigenvalues --- 0.20107 0.21558 0.24551 0.24825 0.28269 Eigenvalues --- 0.32468 0.32703 0.33227 0.54739 0.63653 Eigenvalues --- 0.74896 0.77068 0.87245 1.61921 RFO step: Lambda=-4.80121855D-04. Quartic linear search produced a step of 1.46283. TrRot= 0.004112 -0.016794 0.003821 -0.021575 -0.000006 0.021569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.11522 -0.00034 0.01742 -0.02472 -0.00319 -0.11841 Y1 -1.60124 0.00134 -0.07121 0.10079 0.01278 -1.58846 Z1 0.21892 -0.00022 0.01587 -0.02242 -0.00273 0.21619 X2 3.46234 -0.00078 -0.02706 0.01537 -0.00760 3.45474 Y2 -3.70867 0.00350 0.04633 -0.02036 0.00916 -3.69951 Z2 -1.57429 -0.00080 0.00088 -0.00242 0.00229 -1.57199 X3 2.39165 0.00138 -0.05896 0.08679 0.03196 2.42361 Y3 0.78273 -0.00334 0.05699 -0.07494 -0.03476 0.74797 Z3 -2.60888 0.00031 0.02113 -0.03474 -0.00978 -2.61866 X4 -4.05201 0.00018 0.03423 -0.05544 -0.01709 -4.06910 Y4 -0.58225 -0.00352 0.07732 -0.10513 -0.04458 -0.62683 Z4 -1.63080 0.00050 0.00722 -0.01354 -0.00252 -1.63332 X5 0.81695 -0.00083 -0.01329 0.00626 -0.00296 0.81399 Y5 -3.00133 0.00347 0.04295 -0.01881 0.00735 -2.99399 Z5 4.41919 -0.00071 -0.02929 0.01676 -0.00871 4.41048 X6 -1.29216 -0.00085 -0.02392 0.01330 -0.00648 -1.29864 Y6 3.18944 0.00343 0.09639 -0.05350 0.02610 3.21554 Z6 -0.86133 -0.00083 -0.02216 0.01195 -0.00640 -0.86773 X7 -2.90865 -0.00087 0.00604 -0.00656 0.00356 -2.90509 Y7 -5.05844 0.00339 0.05310 -0.02514 0.01119 -5.04726 Z7 -0.61842 -0.00079 -0.00521 0.00194 0.00053 -0.61789 X8 -0.28039 0.00093 -0.01967 0.02758 0.01201 -0.26838 Y8 1.49474 -0.00320 0.04682 -0.05942 -0.02938 1.46535 Z8 3.43647 0.00147 -0.06796 0.10105 0.03691 3.47338 X9 1.07973 0.00128 0.04319 -0.05282 -0.00556 1.07416 Y9 -6.47379 -0.00565 -0.17959 0.21761 0.02121 -6.45257 Z9 1.32071 0.00115 0.03987 -0.04873 -0.00504 1.31568 X10 1.60755 -0.00010 0.04202 -0.05069 -0.00463 1.60292 Y10 -8.60470 0.00057 -0.16910 0.20685 0.02095 -8.58375 Z10 1.81257 -0.00007 0.03965 -0.04805 -0.00457 1.80801 Item Value Threshold Converged? Maximum Force 0.005648 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.044578 0.001800 NO RMS Displacement 0.017642 0.001200 NO Predicted change in Energy=-2.350626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:53:31 2008, MaxMem= 1258291200 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 -0.062660 -0.840578 0.114403 2 29 0 1.828168 -1.957697 -0.831864 3 29 0 1.282520 0.395808 -1.385736 4 29 0 -2.153275 -0.331703 -0.864317 5 29 0 0.430744 -1.584351 2.333926 6 29 0 -0.687211 1.701589 -0.459183 7 29 0 -1.537309 -2.670893 -0.326975 8 29 0 -0.142020 0.775431 1.838036 9 6 0 0.568423 -3.414556 0.696226 10 8 0 0.848230 -4.542327 0.956755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.391361 0.000000 3 Cu 2.364018 2.478607 0.000000 4 Cu 2.363793 4.300791 3.550470 0.000000 5 Cu 2.392264 3.480576 4.299121 4.298260 0.000000 6 Cu 2.679865 4.456051 2.538386 2.539243 4.455186 7 Cu 2.391538 3.477067 4.298496 2.477894 3.483418 8 Cu 2.364042 4.298837 3.544875 3.545927 2.478414 9 C 2.713327 2.458547 4.400383 4.398513 2.459810 10 O 3.904129 3.292377 5.482796 5.482216 3.289455 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.456315 0.000000 8 Cu 2.536181 4.302470 0.000000 9 C 5.393192 2.456437 4.400505 0.000000 10 O 6.583991 3.292571 5.480492 1.190813 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3252056 0.2365466 0.2364373 Leave Link 202 at Wed Apr 9 09:53:31 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2051.4795315948 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:53:31 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2752 LenP2D= 11403. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:53:35 2008, MaxMem= 1258291200 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:53:35 2008, MaxMem= 1258291200 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= -1472.16334570094 Leave Link 401 at Wed Apr 9 09:53:37 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.67011981306 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67011981306 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.86D-04 MaxDP=2.38D-02 OVMax= 4.03D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.67022193129 Delta-E= -0.000102118230 Rises=F Damp=T DIIS: error= 9.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67022193129 IErMin= 2 ErrMin= 9.51D-04 ErrMax= 9.51D-04 EMaxC= 1.00D-01 BMatC= 5.30D-05 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.51D-03 Coeff-Com: -0.576D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D+00 0.157D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.09D-04 MaxDP=1.17D-02 DE=-1.02D-04 OVMax= 2.06D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.67024863867 Delta-E= -0.000026707380 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.67024863867 IErMin= 3 ErrMin= 6.82D-04 ErrMax= 6.82D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 5.30D-05 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.649D+00 0.129D+01 0.363D+00 Coeff-En: 0.000D+00 0.342D+00 0.658D+00 Coeff: -0.180D+00 0.604D+00 0.576D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=5.09D-03 DE=-2.67D-05 OVMax= 2.97D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.67018677222 Delta-E= 0.000061866458 Rises=F Damp=F DIIS: error= 8.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.67024863867 IErMin= 3 ErrMin= 6.82D-04 ErrMax= 8.42D-04 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 5.30D-05 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: -0.322D+00 0.627D+00 0.465D+00 0.230D+00 Coeff-En: 0.000D+00 0.000D+00 0.588D+00 0.412D+00 Coeff: -0.824D-01 0.161D+00 0.556D+00 0.366D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=3.70D-03 DE= 6.19D-05 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.67033442945 Delta-E= -0.000147657230 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67033442945 IErMin= 5 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 5.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.118D+00 0.224D+00 0.405D+00 0.256D+00 0.232D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D+00 0.224D+00 0.405D+00 0.256D+00 0.233D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=6.52D-04 DE=-1.48D-04 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67034011903 Delta-E= -0.000005689585 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67034011903 IErMin= 6 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.239D-02 0.178D+00 0.133D+00 0.146D+00 0.543D+00 Coeff: -0.312D-02 0.239D-02 0.178D+00 0.133D+00 0.146D+00 0.543D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=9.94D-05 DE=-5.69D-06 OVMax= 7.53D-05 Cycle 7 Pass 1 IDiag 1: E= -1682.67034015454 Delta-E= -0.000000035506 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67034015454 IErMin= 7 ErrMin= 8.77D-06 ErrMax= 8.77D-06 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.556D-01 0.280D-01 0.342D-01 0.484D-01 0.406D+00 Coeff-Com: 0.511D+00 Coeff: 0.278D-01-0.556D-01 0.280D-01 0.342D-01 0.484D-01 0.406D+00 Coeff: 0.511D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=4.70D-05 DE=-3.55D-08 OVMax= 8.71D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.67034017410 Delta-E= -0.000000019558 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67034017410 IErMin= 8 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.272D-01-0.458D-02 0.260D-02 0.101D-01 0.118D+00 Coeff-Com: 0.277D+00 0.610D+00 Coeff: 0.138D-01-0.272D-01-0.458D-02 0.260D-02 0.101D-01 0.118D+00 Coeff: 0.277D+00 0.610D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.99D-07 MaxDP=2.57D-05 DE=-1.96D-08 OVMax= 5.02D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.67034017542 Delta-E= -0.000000001328 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67034017542 IErMin= 9 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-02-0.177D-01-0.730D-02-0.157D-02 0.335D-02 0.630D-01 Coeff-Com: 0.174D+00 0.485D+00 0.293D+00 Coeff: 0.901D-02-0.177D-01-0.730D-02-0.157D-02 0.335D-02 0.630D-01 Coeff: 0.174D+00 0.485D+00 0.293D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=6.87D-06 DE=-1.33D-09 OVMax= 1.79D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.67034017677 Delta-E= -0.000000001347 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67034017677 IErMin=10 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 9.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-02-0.808D-02-0.475D-02-0.174D-02 0.626D-04 0.263D-01 Coeff-Com: 0.851D-01 0.274D+00 0.155D+00 0.471D+00 Coeff: 0.412D-02-0.808D-02-0.475D-02-0.174D-02 0.626D-04 0.263D-01 Coeff: 0.851D-01 0.274D+00 0.155D+00 0.471D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=2.00D-06 DE=-1.35D-09 OVMax= 3.83D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.67034017676 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1682.67034017677 IErMin=11 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.222D-02-0.566D-03-0.795D-03-0.223D-02-0.834D-02 Coeff-Com: -0.181D-01-0.190D-01-0.532D-01 0.486D+00 0.615D+00 Coeff: -0.112D-02 0.222D-02-0.566D-03-0.795D-03-0.223D-02-0.834D-02 Coeff: -0.181D-01-0.190D-01-0.532D-01 0.486D+00 0.615D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.63D-06 DE= 7.73D-12 OVMax= 3.13D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.67034017681 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67034017681 IErMin=12 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 8.25D-13 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-03 0.149D-02-0.616D-04-0.300D-03-0.121D-02-0.594D-02 Coeff-Com: -0.132D-01-0.236D-01-0.316D-01 0.224D+00 0.323D+00 0.528D+00 Coeff: -0.751D-03 0.149D-02-0.616D-04-0.300D-03-0.121D-02-0.594D-02 Coeff: -0.132D-01-0.236D-01-0.316D-01 0.224D+00 0.323D+00 0.528D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.02D-06 DE=-4.59D-11 OVMax= 3.07D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.67034017681 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.67034017681 IErMin=12 ErrMin= 4.32D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 8.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.503D-03 0.108D-03 0.602D-05-0.327D-03-0.197D-02 Coeff-Com: -0.415D-02-0.112D-01-0.706D-02 0.391D-01 0.816D-01 0.470D+00 Coeff-Com: 0.434D+00 Coeff: -0.254D-03 0.503D-03 0.108D-03 0.602D-05-0.327D-03-0.197D-02 Coeff: -0.415D-02-0.112D-01-0.706D-02 0.391D-01 0.816D-01 0.470D+00 Coeff: 0.434D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.11D-09 MaxDP=2.90D-07 DE= 1.36D-12 OVMax= 2.97D-07 SCF Done: E(RB+HF-LYP) = -1682.67034018 A.U. after 13 cycles Convg = 0.7110D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132881046806D+03 PE=-8.214512576306D+03 EE= 3.347481657729D+03 Leave Link 502 at Wed Apr 9 09:54:22 2008, MaxMem= 1258291200 cpu: 138.3 (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= 2775 NPrTT= 15425 LenC2= 2752 LenP2D= 11403. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:54:29 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:54:29 2008, MaxMem= 1258291200 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 Wed Apr 9 09:54:55 2008, MaxMem= 1258291200 cpu: 101.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.43478665D-03 3.57171721D-02-1.02872946D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000641618 0.002472905 -0.000490484 2 29 -0.000197557 0.002188892 -0.000698099 3 29 0.000186298 -0.001582616 0.000477760 4 29 0.000588477 -0.001449339 0.000443745 5 29 -0.000472503 0.002225335 -0.000107334 6 29 -0.000187796 0.000775519 -0.000188883 7 29 -0.000814547 0.002001491 -0.000608862 8 29 0.000376860 -0.001598994 0.000104037 9 6 0.001314247 -0.005801915 0.001189271 10 8 -0.000151863 0.000768723 -0.000121150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005801915 RMS 0.001511491 Leave Link 716 at Wed Apr 9 09:54:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 Trust test= 1.55D+00 RLast= 9.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.01993 0.06451 0.07297 0.09570 0.12643 Eigenvalues --- 0.13204 0.14692 0.14979 0.16882 0.18379 Eigenvalues --- 0.20121 0.21560 0.21871 0.24551 0.24824 Eigenvalues --- 0.28363 0.32475 0.32711 0.54743 0.63652 Eigenvalues --- 0.74323 0.77082 0.87259 1.60443 RFO step: Lambda=-2.02076526D-02. Quartic linear search produced a step of 0.40930. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.117 TrRot= -0.010166 0.041558 -0.009457 -0.024416 0.000018 0.024444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.11841 -0.00064 -0.00131 0.05739 0.04597 -0.07244 Y1 -1.58846 0.00247 0.00523 -0.23383 -0.18704 -1.77550 Z1 0.21619 -0.00049 -0.00112 0.05218 0.04160 0.25780 X2 3.45474 -0.00020 -0.00311 -0.01382 -0.02702 3.42772 Y2 -3.69951 0.00219 0.00375 0.05275 0.09815 -3.60136 Z2 -1.57199 -0.00070 0.00094 -0.01258 -0.02116 -1.59315 X3 2.42361 0.00019 0.01308 -0.23642 -0.23358 2.19003 Y3 0.74797 -0.00158 -0.01423 0.18944 0.21683 0.96480 Z3 -2.61866 0.00048 -0.00400 0.10035 0.08685 -2.53181 X4 -4.06910 0.00059 -0.00700 0.15884 0.14166 -3.92744 Y4 -0.62683 -0.00145 -0.01825 0.27226 0.29547 -0.33136 Z4 -1.63332 0.00044 -0.00103 0.04168 0.03126 -1.60207 X5 0.81399 -0.00047 -0.00121 -0.01274 -0.02397 0.79002 Y5 -2.99399 0.00223 0.00301 0.05463 0.09922 -2.89477 Z5 4.41048 -0.00011 -0.00356 -0.01228 -0.02532 4.38517 X6 -1.29864 -0.00019 -0.00265 -0.02489 -0.03782 -1.33646 Y6 3.21554 0.00078 0.01068 0.09999 0.15220 3.36773 Z6 -0.86773 -0.00019 -0.00262 -0.02205 -0.03410 -0.90183 X7 -2.90509 -0.00081 0.00146 -0.01079 -0.01938 -2.92447 Y7 -5.04726 0.00200 0.00458 0.05350 0.09956 -4.94770 Z7 -0.61789 -0.00061 0.00022 -0.01592 -0.02511 -0.64300 X8 -0.26838 0.00038 0.00491 -0.07169 -0.07693 -0.34531 Y8 1.46535 -0.00160 -0.01203 0.14565 0.17517 1.64052 Z8 3.47338 0.00010 0.01511 -0.27625 -0.27059 3.20279 X9 1.07416 0.00131 -0.00228 0.13088 0.11865 1.19282 Y9 -6.45257 -0.00580 0.00868 -0.53981 -0.48954 -6.94211 Z9 1.31568 0.00119 -0.00206 0.12089 0.10935 1.42503 X10 1.60292 -0.00015 -0.00190 0.12419 0.11241 1.71534 Y10 -8.58375 0.00077 0.00857 -0.51020 -0.46002 -9.04377 Z10 1.80801 -0.00012 -0.00187 0.11858 0.10722 1.91523 Item Value Threshold Converged? Maximum Force 0.005802 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.489540 0.001800 NO RMS Displacement 0.175698 0.001200 NO Predicted change in Energy=-1.140388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:54:56 2008, MaxMem= 1258291200 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 -0.038336 -0.939555 0.136420 2 29 0 1.813870 -1.905756 -0.843060 3 29 0 1.158916 0.510551 -1.339778 4 29 0 -2.078313 -0.175348 -0.847777 5 29 0 0.418062 -1.531848 2.320530 6 29 0 -0.707225 1.782128 -0.477230 7 29 0 -1.547563 -2.618209 -0.340262 8 29 0 -0.182728 0.868128 1.694844 9 6 0 0.631211 -3.673609 0.754091 10 8 0 0.907717 -4.785758 1.013496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.307290 0.000000 3 Cu 2.390686 2.552299 0.000000 4 Cu 2.390432 4.259510 3.345471 0.000000 5 Cu 2.308559 3.477986 4.256538 4.255602 0.000000 6 Cu 2.869066 4.482214 2.417309 2.418450 4.480644 7 Cu 2.307135 3.472698 4.255961 2.550851 3.481907 8 Cu 2.391078 4.256969 3.337184 3.338713 2.551924 9 C 2.881816 2.659864 4.708498 4.705883 2.662011 10 O 4.056792 3.544337 5.801025 5.799707 3.540626 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.481953 0.000000 8 Cu 2.414208 4.261335 0.000000 9 C 5.750881 2.656790 4.709022 0.000000 10 O 6.925853 3.543915 5.798253 1.174999 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3453852 0.2297482 0.2296069 Leave Link 202 at Wed Apr 9 09:54:56 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2050.5266565159 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:54:56 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2743 LenP2D= 11352. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:55:00 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:55:00 2008, MaxMem= 1258291200 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= -1476.54623693994 Leave Link 401 at Wed Apr 9 09:55:03 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.65226025506 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.65226025506 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.98D-03 MaxDP=1.65D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.56957709986 Delta-E= 3.082683155199 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.38D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.65226025506 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.38D-01 EMaxC= 1.00D+00 BMatC= 3.98D+00 BMatP= 1.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.203D-03 Coeff: 0.100D+01-0.203D-03 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.89D-03 MaxDP=1.07D-01 DE= 3.08D+00 OVMax= 1.68D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.66444033304 Delta-E= -3.094863233177 Rises=F Damp=F DIIS: error= 4.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.66444033304 IErMin= 3 ErrMin= 4.80D-03 ErrMax= 4.80D-03 EMaxC= 1.00D+00 BMatC= 3.21D-03 BMatP= 1.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.475D-03 0.731D+00 Coeff: 0.269D+00 0.475D-03 0.731D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=3.46D-02 DE=-3.09D+00 OVMax= 8.38D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.65211803498 Delta-E= 0.012322298056 Rises=F Damp=F DIIS: error= 8.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.66444033304 IErMin= 3 ErrMin= 4.80D-03 ErrMax= 8.32D-03 EMaxC= 1.00D+00 BMatC= 1.34D-02 BMatP= 3.21D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.212D-02 0.674D+00 0.326D+00 Coeff: -0.226D-02 0.212D-02 0.674D+00 0.326D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=2.67D-02 DE= 1.23D-02 OVMax= 5.83D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.66860581494 Delta-E= -0.016487779953 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66860581494 IErMin= 5 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D+00 BMatC= 4.77D-04 BMatP= 3.21D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.183D-02 0.455D+00 0.223D+00 0.333D+00 Coeff: -0.127D-01 0.183D-02 0.455D+00 0.223D+00 0.333D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=5.08D-03 DE=-1.65D-02 OVMax= 3.68D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.66893440147 Delta-E= -0.000328586536 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66893440147 IErMin= 6 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D+00 BMatC= 2.69D-05 BMatP= 4.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.886D-03 0.152D+00 0.723D-01 0.206D+00 0.574D+00 Coeff: -0.550D-02 0.886D-03 0.152D+00 0.723D-01 0.206D+00 0.574D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.45D-05 MaxDP=2.59D-03 DE=-3.29D-04 OVMax= 3.93D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.66895376447 Delta-E= -0.000019362993 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66895376447 IErMin= 7 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D+00 BMatC= 1.04D-05 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.146D-03 0.101D-02 0.722D-04 0.645D-01 0.449D+00 Coeff-Com: 0.487D+00 Coeff: -0.145D-02 0.146D-03 0.101D-02 0.722D-04 0.645D-01 0.449D+00 Coeff: 0.487D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=8.58D-04 DE=-1.94D-05 OVMax= 1.54D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.66896439374 Delta-E= -0.000010629276 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66896439374 IErMin= 8 ErrMin= 7.11D-05 ErrMax= 7.11D-05 EMaxC= 1.00D+00 BMatC= 1.43D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04-0.743D-04-0.206D-01-0.102D-01 0.969D-02 0.219D+00 Coeff-Com: 0.346D+00 0.456D+00 Coeff: -0.225D-04-0.743D-04-0.206D-01-0.102D-01 0.969D-02 0.219D+00 Coeff: 0.346D+00 0.456D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=6.02D-04 DE=-1.06D-05 OVMax= 4.91D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.66896604014 Delta-E= -0.000001646399 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66896604014 IErMin= 9 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D+00 BMatC= 2.84D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.576D-04-0.171D-01-0.869D-02 0.180D-02 0.120D+00 Coeff-Com: 0.190D+00 0.332D+00 0.382D+00 Coeff: 0.237D-03-0.576D-04-0.171D-01-0.869D-02 0.180D-02 0.120D+00 Coeff: 0.190D+00 0.332D+00 0.382D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=2.24D-04 DE=-1.65D-06 OVMax= 4.31D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.66896633468 Delta-E= -0.000000294543 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66896633468 IErMin=10 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D+00 BMatC= 3.87D-08 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-04-0.272D-04-0.547D-02-0.282D-02-0.242D-02 0.191D-01 Coeff-Com: 0.245D-01 0.120D+00 0.286D+00 0.561D+00 Coeff: 0.907D-04-0.272D-04-0.547D-02-0.282D-02-0.242D-02 0.191D-01 Coeff: 0.245D-01 0.120D+00 0.286D+00 0.561D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.40D-04 DE=-2.95D-07 OVMax= 1.44D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.66896640471 Delta-E= -0.000000070028 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66896640471 IErMin=11 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D+00 BMatC= 5.87D-10 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-05-0.218D-05 0.450D-03 0.232D-03-0.763D-03-0.945D-02 Coeff-Com: -0.180D-01-0.381D-02 0.511D-01 0.136D+00 0.844D+00 Coeff: 0.469D-05-0.218D-05 0.450D-03 0.232D-03-0.763D-03-0.945D-02 Coeff: -0.180D-01-0.381D-02 0.511D-01 0.136D+00 0.844D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=3.90D-05 DE=-7.00D-08 OVMax= 2.57D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.66896640611 Delta-E= -0.000000001392 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66896640611 IErMin=12 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D+00 BMatC= 4.39D-10 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-05-0.455D-06 0.330D-03 0.192D-03-0.556D-03-0.605D-02 Coeff-Com: -0.119D-01-0.204D-02 0.315D-01 0.899D-01 0.536D+00 0.363D+00 Coeff: 0.360D-05-0.455D-06 0.330D-03 0.192D-03-0.556D-03-0.605D-02 Coeff: -0.119D-01-0.204D-02 0.315D-01 0.899D-01 0.536D+00 0.363D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=1.15D-05 DE=-1.39D-09 OVMax= 7.37D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.66896640661 Delta-E= -0.000000000504 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.66896640661 IErMin=13 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D+00 BMatC= 6.97D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-06 0.103D-05 0.233D-03 0.149D-03-0.193D-03-0.228D-02 Coeff-Com: -0.485D-02-0.263D-02 0.510D-02 0.279D-01 0.192D+00 0.242D+00 Coeff-Com: 0.543D+00 Coeff: -0.315D-06 0.103D-05 0.233D-03 0.149D-03-0.193D-03-0.228D-02 Coeff: -0.485D-02-0.263D-02 0.510D-02 0.279D-01 0.192D+00 0.242D+00 Coeff: 0.543D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=5.08D-06 DE=-5.04D-10 OVMax= 5.39D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.66896640667 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66896640667 IErMin=14 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D+00 BMatC= 8.31D-12 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-06 0.585D-06 0.333D-04 0.242D-04 0.296D-04 0.155D-03 Coeff-Com: 0.247D-03-0.790D-03-0.429D-02-0.423D-02-0.311D-01 0.178D-01 Coeff-Com: 0.308D+00 0.714D+00 Coeff: -0.841D-06 0.585D-06 0.333D-04 0.242D-04 0.296D-04 0.155D-03 Coeff: 0.247D-03-0.790D-03-0.429D-02-0.423D-02-0.311D-01 0.178D-01 Coeff: 0.308D+00 0.714D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=8.61D-07 DE=-6.09D-11 OVMax= 3.53D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.66896640669 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.66896640669 IErMin=15 ErrMin= 4.47D-08 ErrMax= 4.47D-08 EMaxC= 1.00D+00 BMatC= 5.59D-13 BMatP= 8.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-06 0.587D-07-0.137D-04-0.745D-05-0.150D-05 0.142D-03 Coeff-Com: 0.253D-03 0.234D-03-0.334D-03-0.222D-02-0.130D-01-0.491D-02 Coeff-Com: -0.458D-01 0.829D-01 0.983D+00 Coeff: 0.117D-06 0.587D-07-0.137D-04-0.745D-05-0.150D-05 0.142D-03 Coeff: 0.253D-03 0.234D-03-0.334D-03-0.222D-02-0.130D-01-0.491D-02 Coeff: -0.458D-01 0.829D-01 0.983D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=6.05D-07 DE=-2.46D-11 OVMax= 5.27D-07 Cycle 16 Pass 1 IDiag 1: E= -1682.66896640669 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.71D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.66896640669 IErMin=16 ErrMin= 3.71D-09 ErrMax= 3.71D-09 EMaxC= 1.00D+00 BMatC= 7.33D-15 BMatP= 5.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-07 0.113D-08-0.411D-05-0.237D-05-0.119D-05 0.271D-04 Coeff-Com: 0.541D-04 0.102D-03 0.258D-04-0.408D-03-0.200D-02-0.215D-02 Coeff-Com: -0.170D-01-0.260D-02 0.238D+00 0.786D+00 Coeff: 0.352D-07 0.113D-08-0.411D-05-0.237D-05-0.119D-05 0.271D-04 Coeff: 0.541D-04 0.102D-03 0.258D-04-0.408D-03-0.200D-02-0.215D-02 Coeff: -0.170D-01-0.260D-02 0.238D+00 0.786D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.09D-09 MaxDP=4.86D-08 DE= 4.55D-12 OVMax= 8.29D-08 SCF Done: E(RB+HF-LYP) = -1682.66896641 A.U. after 16 cycles Convg = 0.2090D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132913853069D+03 PE=-8.212837280451D+03 EE= 3.346727804459D+03 Leave Link 502 at Wed Apr 9 09:55:56 2008, MaxMem= 1258291200 cpu: 148.4 (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= 2775 NPrTT= 15425 LenC2= 2743 LenP2D= 11352. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:56:04 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:56:04 2008, MaxMem= 1258291200 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 Wed Apr 9 09:56:31 2008, MaxMem= 1258291200 cpu: 101.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.01647211D-03 3.38408024D-03-4.22602564D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.003142643 0.013034102 -0.002649163 2 29 0.005215850 0.002683877 -0.004964627 3 29 0.003735232 -0.007653739 0.000335754 4 29 -0.000123288 -0.008469648 0.000938925 5 29 0.000144662 0.004100462 0.006413942 6 29 -0.002247195 0.008855010 -0.002204994 7 29 -0.007000575 0.000060455 -0.003102456 8 29 0.002199499 -0.007294637 0.004123225 9 6 -0.000909346 0.003040116 -0.000920731 10 8 0.002127804 -0.008355997 0.002030124 ------------------------------------------------------------------- Cartesian Forces: Max 0.013034102 RMS 0.005034834 Leave Link 716 at Wed Apr 9 09:56:31 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 Trust test=-1.20D-01 RLast= 9.62D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.66986. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.07244 -0.00314 -0.03079 0.00000 -0.03079 -0.10324 Y1 -1.77550 0.01303 0.12529 0.00000 0.12529 -1.65021 Z1 0.25780 -0.00265 -0.02787 0.00000 -0.02787 0.22993 X2 3.42772 0.00522 0.01810 0.00000 0.01810 3.44582 Y2 -3.60136 0.00268 -0.06575 0.00000 -0.06575 -3.66711 Z2 -1.59315 -0.00496 0.01417 0.00000 0.01417 -1.57898 X3 2.19003 0.00374 0.15646 0.00000 0.15646 2.34650 Y3 0.96480 -0.00765 -0.14525 0.00000 -0.14525 0.81955 Z3 -2.53181 0.00034 -0.05818 0.00000 -0.05818 -2.58999 X4 -3.92744 -0.00012 -0.09489 0.00000 -0.09489 -4.02234 Y4 -0.33136 -0.00847 -0.19792 0.00000 -0.19792 -0.52928 Z4 -1.60207 0.00094 -0.02094 0.00000 -0.02093 -1.62300 X5 0.79002 0.00014 0.01605 0.00000 0.01606 0.80608 Y5 -2.89477 0.00410 -0.06646 0.00000 -0.06646 -2.96123 Z5 4.38517 0.00641 0.01696 0.00000 0.01696 4.40212 X6 -1.33646 -0.00225 0.02534 0.00000 0.02533 -1.31113 Y6 3.36773 0.00886 -0.10195 0.00000 -0.10195 3.26578 Z6 -0.90183 -0.00220 0.02285 0.00000 0.02285 -0.87899 X7 -2.92447 -0.00700 0.01298 0.00000 0.01298 -2.91149 Y7 -4.94770 0.00006 -0.06669 0.00000 -0.06669 -5.01439 Z7 -0.64300 -0.00310 0.01682 0.00000 0.01682 -0.62618 X8 -0.34531 0.00220 0.05153 0.00000 0.05153 -0.29377 Y8 1.64052 -0.00729 -0.11734 0.00000 -0.11734 1.52318 Z8 3.20279 0.00412 0.18126 0.00000 0.18126 3.38405 X9 1.19282 -0.00091 -0.07948 0.00000 -0.07948 1.11334 Y9 -6.94211 0.00304 0.32792 0.00000 0.32792 -6.61419 Z9 1.42503 -0.00092 -0.07325 0.00000 -0.07325 1.35178 X10 1.71534 0.00213 -0.07530 0.00000 -0.07530 1.64004 Y10 -9.04377 -0.00836 0.30815 0.00000 0.30815 -8.73562 Z10 1.91523 0.00203 -0.07183 0.00000 -0.07183 1.84340 Item Value Threshold Converged? Maximum Force 0.013034 0.000450 NO RMS Force 0.005035 0.000300 NO Maximum Displacement 0.327925 0.001800 NO RMS Displacement 0.117694 0.001200 NO Predicted change in Energy=-2.091427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:56:32 2008, MaxMem= 1258291200 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 -0.054630 -0.873254 0.121672 2 29 0 1.823447 -1.940549 -0.835561 3 29 0 1.241713 0.433689 -1.370564 4 29 0 -2.128528 -0.280084 -0.858855 5 29 0 0.426558 -1.567018 2.329503 6 29 0 -0.693818 1.728178 -0.465140 7 29 0 -1.540695 -2.653500 -0.331360 8 29 0 -0.155458 0.806034 1.790763 9 6 0 0.589152 -3.500079 0.715329 10 8 0 0.867869 -4.622692 0.975487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.362750 0.000000 3 Cu 2.369678 2.502329 0.000000 4 Cu 2.369459 4.286700 3.482793 0.000000 5 Cu 2.363762 3.479721 4.284601 4.283724 0.000000 6 Cu 2.742327 4.464683 2.498355 2.499304 4.463585 7 Cu 2.362817 3.475625 4.283979 2.501380 3.482919 8 Cu 2.369818 4.284549 3.476309 3.477518 2.502070 9 C 2.768951 2.522078 4.500146 4.498022 2.523632 10 O 3.954528 3.374450 5.586655 5.585826 3.371241 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.464773 0.000000 8 Cu 2.495853 4.288433 0.000000 9 C 5.511278 2.519623 4.500400 0.000000 10 O 6.696852 3.374426 5.584169 1.185592 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3317311 0.2344222 0.2343015 Leave Link 202 at Wed Apr 9 09:56:32 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2051.0508394366 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:56:32 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2749 LenP2D= 11389. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:56:37 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:56:37 2008, MaxMem= 1258291200 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= -1473.59652370682 Leave Link 401 at Wed Apr 9 09:56:40 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.66351369498 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66351369498 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 4.24D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.50D-03 MaxDP=6.42D-02 OVMax= 3.75D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.66666041299 Delta-E= -0.003146718008 Rises=F Damp=T DIIS: error= 2.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66666041299 IErMin= 2 ErrMin= 2.81D-03 ErrMax= 2.81D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 4.24D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: -0.524D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=3.06D-02 DE=-3.15D-03 OVMax= 4.57D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66484985302 Delta-E= 0.001810559962 Rises=F Damp=F DIIS: error= 5.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66666041299 IErMin= 2 ErrMin= 2.81D-03 ErrMax= 5.17D-03 EMaxC= 1.00D-01 BMatC= 4.74D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.687D+00 0.136D+01 0.329D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.839D-01 0.744D+00 0.339D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=2.75D-02 DE= 1.81D-03 OVMax= 5.28D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.66809500326 Delta-E= -0.003245150233 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66809500326 IErMin= 2 ErrMin= 2.81D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01 Coeff-Com: -0.364D+00 0.698D+00 0.365D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.574D-01 0.110D+00 0.366D+00 0.581D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=1.24D-02 DE=-3.25D-03 OVMax= 2.76D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.67030582973 Delta-E= -0.002210826478 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67030582973 IErMin= 5 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 4.29D-04 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.113D+00-0.233D+00 0.234D+00 0.519D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: 0.112D+00-0.230D+00 0.232D+00 0.515D+00 0.371D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=4.60D-03 DE=-2.21D-03 OVMax= 8.93D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67067164208 Delta-E= -0.000365812347 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67067164208 IErMin= 6 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 4.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.176D+00-0.351D+00 0.986D-01 0.339D+00 0.313D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.368D-02 0.996D+00 Coeff: 0.175D+00-0.350D+00 0.984D-01 0.338D+00 0.313D+00 0.425D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=9.48D-04 DE=-3.66D-04 OVMax= 1.78D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.67068241586 Delta-E= -0.000010773779 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67068241586 IErMin= 7 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 6.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-01-0.121D+00 0.176D-01 0.890D-01 0.983D-01 0.205D+00 Coeff-Com: 0.649D+00 Coeff: 0.611D-01-0.121D+00 0.176D-01 0.890D-01 0.983D-01 0.205D+00 Coeff: 0.649D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=2.15D-04 DE=-1.08D-05 OVMax= 3.47D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.67068258469 Delta-E= -0.000000168826 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67068258469 IErMin= 8 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.537D-01 0.117D-02 0.284D-01 0.359D-01 0.924D-01 Coeff-Com: 0.473D+00 0.396D+00 Coeff: 0.273D-01-0.537D-01 0.117D-02 0.284D-01 0.359D-01 0.924D-01 Coeff: 0.473D+00 0.396D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.56D-04 DE=-1.69D-07 OVMax= 1.61D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.67068271089 Delta-E= -0.000000126201 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67068271089 IErMin= 9 ErrMin= 7.94D-06 ErrMax= 7.94D-06 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-02-0.810D-02-0.334D-02-0.139D-02 0.217D-02 0.229D-01 Coeff-Com: 0.262D+00 0.296D+00 0.426D+00 Coeff: 0.417D-02-0.810D-02-0.334D-02-0.139D-02 0.217D-02 0.229D-01 Coeff: 0.262D+00 0.296D+00 0.426D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.53D-05 DE=-1.26D-07 OVMax= 6.66D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.67068273088 Delta-E= -0.000000019988 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67068273088 IErMin=10 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-03-0.140D-02-0.196D-02-0.243D-02-0.101D-02 0.680D-02 Coeff-Com: 0.139D+00 0.170D+00 0.316D+00 0.374D+00 Coeff: 0.747D-03-0.140D-02-0.196D-02-0.243D-02-0.101D-02 0.680D-02 Coeff: 0.139D+00 0.170D+00 0.316D+00 0.374D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=2.54D-05 DE=-2.00D-08 OVMax= 2.00D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.67068273323 Delta-E= -0.000000002350 Rises=F Damp=F DIIS: error= 9.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67068273323 IErMin=11 ErrMin= 9.83D-07 ErrMax= 9.83D-07 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-03 0.190D-02-0.643D-03-0.195D-02-0.169D-02-0.173D-02 Coeff-Com: 0.289D-01 0.426D-01 0.111D+00 0.258D+00 0.564D+00 Coeff: -0.951D-03 0.190D-02-0.643D-03-0.195D-02-0.169D-02-0.173D-02 Coeff: 0.289D-01 0.426D-01 0.111D+00 0.258D+00 0.564D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=1.83D-05 DE=-2.35D-09 OVMax= 8.79D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.67068273365 Delta-E= -0.000000000425 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67068273365 IErMin=12 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03 0.709D-03-0.191D-03-0.648D-03-0.600D-03-0.108D-02 Coeff-Com: 0.410D-02 0.933D-02 0.294D-01 0.743D-01 0.239D+00 0.646D+00 Coeff: -0.355D-03 0.709D-03-0.191D-03-0.648D-03-0.600D-03-0.108D-02 Coeff: 0.410D-02 0.933D-02 0.294D-01 0.743D-01 0.239D+00 0.646D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.26D-08 MaxDP=1.86D-06 DE=-4.25D-10 OVMax= 4.29D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.67068273367 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.67068273367 IErMin=12 ErrMin= 2.19D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04 0.165D-03 0.568D-04 0.113D-04-0.685D-04-0.835D-03 Coeff-Com: -0.904D-02-0.852D-02-0.127D-01-0.201D-01 0.340D-01 0.617D+00 Coeff-Com: 0.400D+00 Coeff: -0.844D-04 0.165D-03 0.568D-04 0.113D-04-0.685D-04-0.835D-03 Coeff: -0.904D-02-0.852D-02-0.127D-01-0.201D-01 0.340D-01 0.617D+00 Coeff: 0.400D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=8.66D-07 DE=-2.27D-11 OVMax= 1.18D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.67068273370 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.67068273370 IErMin=14 ErrMin= 3.51D-08 ErrMax= 3.51D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-05-0.177D-04 0.158D-04 0.318D-04 0.259D-04-0.103D-03 Coeff-Com: -0.126D-02-0.165D-02-0.352D-02-0.653D-02-0.688D-02 0.839D-01 Coeff-Com: -0.830D-02 0.944D+00 Coeff: 0.877D-05-0.177D-04 0.158D-04 0.318D-04 0.259D-04-0.103D-03 Coeff: -0.126D-02-0.165D-02-0.352D-02-0.653D-02-0.688D-02 0.839D-01 Coeff: -0.830D-02 0.944D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=4.18D-07 DE=-2.18D-11 OVMax= 4.58D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.67068273369 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.30D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.67068273370 IErMin=15 ErrMin= 6.30D-09 ErrMax= 6.30D-09 EMaxC= 1.00D-01 BMatC= 8.28D-15 BMatP= 2.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-05-0.136D-04 0.560D-06 0.678D-05 0.924D-05 0.361D-04 Coeff-Com: 0.261D-03 0.763D-04-0.130D-03-0.311D-03-0.331D-02-0.182D-01 Coeff-Com: -0.260D-01 0.248D+00 0.800D+00 Coeff: 0.686D-05-0.136D-04 0.560D-06 0.678D-05 0.924D-05 0.361D-04 Coeff: 0.261D-03 0.763D-04-0.130D-03-0.311D-03-0.331D-02-0.182D-01 Coeff: -0.260D-01 0.248D+00 0.800D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=2.02D-07 DE= 1.36D-12 OVMax= 1.15D-07 SCF Done: E(RB+HF-LYP) = -1682.67068273 A.U. after 15 cycles Convg = 0.3500D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132890654040D+03 PE=-8.213765821764D+03 EE= 3.347153645554D+03 Leave Link 502 at Wed Apr 9 09:57:27 2008, MaxMem= 1258291200 cpu: 151.7 (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= 2775 NPrTT= 15425 LenC2= 2749 LenP2D= 11389. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:57:34 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:57:34 2008, MaxMem= 1258291200 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 Wed Apr 9 09:58:05 2008, MaxMem= 1258291200 cpu: 101.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.89667134D-03 2.04574553D-02-7.26290711D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001395205 0.005611603 -0.001120614 2 29 0.001366231 0.002406072 -0.001927335 3 29 0.000992146 -0.003239018 0.000543716 4 29 0.000559271 -0.003326653 0.000635287 5 29 -0.000317007 0.002819990 0.001753856 6 29 -0.000602861 0.002442897 -0.000601796 7 29 -0.002600700 0.001538100 -0.001363263 8 29 0.000865285 -0.003197763 0.001002280 9 6 0.000732975 -0.003621499 0.000677315 10 8 0.000399866 -0.001433729 0.000400554 ------------------------------------------------------------------- Cartesian Forces: Max 0.005611603 RMS 0.002056642 Leave Link 716 at Wed Apr 9 09:58:06 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 12 Eigenvalues --- 0.00535 0.06098 0.07307 0.09583 0.12643 Eigenvalues --- 0.13206 0.14684 0.14969 0.15694 0.18344 Eigenvalues --- 0.20109 0.20713 0.21571 0.24555 0.24827 Eigenvalues --- 0.28354 0.32461 0.32697 0.54778 0.63671 Eigenvalues --- 0.74204 0.77010 0.87197 1.60082 RFO step: Lambda=-8.87539160D-04. Quartic linear search produced a step of -0.00539. TrRot= -0.001893 0.007780 -0.001780 -0.030299 0.000005 0.030297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.10324 -0.00140 -0.00008 0.00538 0.00340 -0.09984 Y1 -1.65021 0.00561 0.00033 -0.02263 -0.01452 -1.66473 Z1 0.22993 -0.00112 -0.00007 0.00528 0.00342 0.23335 X2 3.44582 0.00137 0.00005 -0.00578 -0.00764 3.43818 Y2 -3.66711 0.00241 -0.00017 0.02875 0.03635 -3.63075 Z2 -1.57898 -0.00193 0.00004 -0.00698 -0.00874 -1.58772 X3 2.34650 0.00099 0.00042 -0.00527 -0.00676 2.33974 Y3 0.81955 -0.00324 -0.00039 -0.00612 0.00127 0.82082 Z3 -2.58999 0.00054 -0.00015 0.00641 0.00446 -2.58553 X4 -4.02234 0.00056 -0.00025 0.00813 0.00598 -4.01636 Y4 -0.52928 -0.00333 -0.00053 -0.00262 0.00464 -0.52464 Z4 -1.62300 0.00064 -0.00006 0.00446 0.00265 -1.62035 X5 0.80608 -0.00032 0.00004 -0.00689 -0.00873 0.79735 Y5 -2.96123 0.00282 -0.00018 0.02848 0.03608 -2.92516 Z5 4.40212 0.00175 0.00005 -0.00525 -0.00699 4.39514 X6 -1.31113 -0.00060 0.00007 -0.01817 -0.01999 -1.33112 Y6 3.26578 0.00244 -0.00027 0.07333 0.08084 3.34663 Z6 -0.87899 -0.00060 0.00006 -0.01719 -0.01891 -0.89789 X7 -2.91149 -0.00260 0.00003 -0.00821 -0.01008 -2.92157 Y7 -5.01439 0.00154 -0.00018 0.02783 0.03544 -4.97895 Z7 -0.62618 -0.00136 0.00004 -0.00784 -0.00956 -0.63574 X8 -0.29377 0.00087 0.00014 0.00148 -0.00026 -0.29403 Y8 1.52318 -0.00320 -0.00031 -0.00783 -0.00037 1.52282 Z8 3.38405 0.00100 0.00048 -0.00640 -0.00770 3.37635 X9 1.11334 0.00073 -0.00021 0.02319 0.02107 1.13441 Y9 -6.61419 -0.00362 0.00087 -0.09937 -0.09072 -6.70491 Z9 1.35178 0.00068 -0.00019 0.02173 0.01975 1.37153 X10 1.64004 0.00040 -0.00020 0.02511 0.02300 1.66304 Y10 -8.73562 -0.00143 0.00082 -0.09761 -0.08901 -8.82464 Z10 1.84340 0.00040 -0.00019 0.02359 0.02161 1.86502 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.090720 0.001800 NO RMS Displacement 0.031640 0.001200 NO Predicted change in Energy=-4.578356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:58:06 2008, MaxMem= 1258291200 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 -0.052831 -0.880939 0.123483 2 29 0 1.819405 -1.921312 -0.840185 3 29 0 1.238138 0.434362 -1.368203 4 29 0 -2.125365 -0.277628 -0.857454 5 29 0 0.421939 -1.547926 2.325805 6 29 0 -0.704396 1.770958 -0.475145 7 29 0 -1.546030 -2.634748 -0.336421 8 29 0 -0.155594 0.805840 1.786688 9 6 0 0.600303 -3.548085 0.725781 10 8 0 0.880043 -4.669797 0.986925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.348681 0.000000 3 Cu 2.371021 2.483118 0.000000 4 Cu 2.370996 4.273547 3.475766 0.000000 5 Cu 2.349575 3.480779 4.270988 4.270311 0.000000 6 Cu 2.795613 4.487281 2.521405 2.522304 4.486530 7 Cu 2.348830 3.476913 4.270316 2.482563 3.484471 8 Cu 2.371083 4.270650 3.468980 3.470647 2.482823 9 C 2.811230 2.566096 4.544390 4.542223 2.567592 10 O 3.996402 3.431457 5.632698 5.632527 3.427614 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.487520 0.000000 8 Cu 2.519628 4.275343 0.000000 9 C 5.606843 2.563046 4.544620 0.000000 10 O 6.792011 3.431982 5.629811 1.185195 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3322819 0.2329422 0.2327974 Leave Link 202 at Wed Apr 9 09:58:06 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2047.0984420017 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:58:06 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2746 LenP2D= 11378. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:58:09 2008, MaxMem= 1258291200 cpu: 9.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:58:10 2008, MaxMem= 1258291200 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= -1472.58078264102 Leave Link 401 at Wed Apr 9 09:58:12 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.67080993576 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67080993576 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.86D-04 MaxDP=2.99D-02 OVMax= 1.15D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.67102234614 Delta-E= -0.000212410387 Rises=F Damp=T DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67102234614 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 9.95D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.787D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.777D-01 0.108D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=1.24D-02 DE=-2.12D-04 OVMax= 1.40D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.67094898879 Delta-E= 0.000073357354 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.67102234614 IErMin= 3 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 9.95D-05 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01 Coeff-Com: -0.562D+00 0.111D+01 0.448D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.135D+00 0.707D+00 0.428D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=7.20D-03 DE= 7.34D-05 OVMax= 1.41D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.67114889572 Delta-E= -0.000199906930 Rises=F Damp=F DIIS: error= 6.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.67114889572 IErMin= 4 ErrMin= 6.96D-04 ErrMax= 6.96D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 9.95D-05 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.242D+00 0.457D+00 0.430D+00 0.355D+00 Coeff-En: 0.000D+00 0.000D+00 0.387D+00 0.613D+00 Coeff: -0.666D-01 0.126D+00 0.399D+00 0.542D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=3.45D-03 DE=-2.00D-04 OVMax= 7.17D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.67133580294 Delta-E= -0.000186907218 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67133580294 IErMin= 5 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 9.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.179D-01-0.518D-01 0.256D+00 0.445D+00 0.333D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.747D-01 0.925D+00 Coeff: 0.178D-01-0.517D-01 0.255D+00 0.444D+00 0.334D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=7.12D-04 DE=-1.87D-04 OVMax= 1.32D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67134896177 Delta-E= -0.000013158834 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67134896177 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-01-0.130D+00 0.715D-01 0.211D+00 0.198D+00 0.587D+00 Coeff: 0.622D-01-0.130D+00 0.715D-01 0.211D+00 0.198D+00 0.587D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=1.08D-04 DE=-1.32D-05 OVMax= 2.12D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.67134905588 Delta-E= -0.000000094110 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67134905588 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-01-0.930D-01 0.240D-02 0.762D-01 0.853D-01 0.468D+00 Coeff-Com: 0.415D+00 Coeff: 0.464D-01-0.930D-01 0.240D-02 0.762D-01 0.853D-01 0.468D+00 Coeff: 0.415D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=1.08D-04 DE=-9.41D-08 OVMax= 1.51D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.67134916449 Delta-E= -0.000000108610 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67134916449 IErMin= 8 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.457D-01-0.745D-02 0.236D-01 0.334D-01 0.208D+00 Coeff-Com: 0.271D+00 0.494D+00 Coeff: 0.232D-01-0.457D-01-0.745D-02 0.236D-01 0.334D-01 0.208D+00 Coeff: 0.271D+00 0.494D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=7.96D-05 DE=-1.09D-07 OVMax= 4.36D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.67134916659 Delta-E= -0.000000002099 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67134916659 IErMin= 9 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 6.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-02-0.183D-01-0.698D-02 0.311D-02 0.105D-01 0.839D-01 Coeff-Com: 0.153D+00 0.409D+00 0.356D+00 Coeff: 0.938D-02-0.183D-01-0.698D-02 0.311D-02 0.105D-01 0.839D-01 Coeff: 0.153D+00 0.409D+00 0.356D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=2.36D-05 DE=-2.10D-09 OVMax= 3.52D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.67134917103 Delta-E= -0.000000004442 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67134917103 IErMin=10 ErrMin= 6.13D-07 ErrMax= 6.13D-07 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.551D-02-0.284D-02-0.303D-03 0.289D-02 0.228D-01 Coeff-Com: 0.574D-01 0.183D+00 0.213D+00 0.527D+00 Coeff: 0.285D-02-0.551D-02-0.284D-02-0.303D-03 0.289D-02 0.228D-01 Coeff: 0.574D-01 0.183D+00 0.213D+00 0.527D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.02D-05 DE=-4.44D-09 OVMax= 7.66D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.67134917105 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67134917105 IErMin=11 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 9.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.253D-02 0.311D-03-0.136D-02-0.195D-02-0.115D-01 Coeff-Com: -0.138D-01-0.266D-01 0.312D-01 0.379D+00 0.644D+00 Coeff: -0.127D-02 0.253D-02 0.311D-03-0.136D-02-0.195D-02-0.115D-01 Coeff: -0.138D-01-0.266D-01 0.312D-01 0.379D+00 0.644D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.87D-06 DE=-1.50D-11 OVMax= 5.52D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.67134917113 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67134917113 IErMin=12 ErrMin= 8.36D-08 ErrMax= 8.36D-08 EMaxC= 1.00D-01 BMatC= 8.37D-13 BMatP= 3.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-03 0.119D-02 0.221D-03-0.520D-03-0.856D-03-0.552D-02 Coeff-Com: -0.703D-02-0.173D-01 0.116D-01 0.138D+00 0.282D+00 0.599D+00 Coeff: -0.602D-03 0.119D-02 0.221D-03-0.520D-03-0.856D-03-0.552D-02 Coeff: -0.703D-02-0.173D-01 0.116D-01 0.138D+00 0.282D+00 0.599D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=8.91D-07 DE=-8.37D-11 OVMax= 7.47D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.67134917113 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.67134917113 IErMin=13 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 8.98D-14 BMatP= 8.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-04 0.424D-04 0.295D-04 0.983D-05 0.315D-06-0.154D-03 Coeff-Com: -0.567D-03-0.215D-02-0.217D-02-0.114D-01-0.124D-02 0.229D+00 Coeff-Com: 0.788D+00 Coeff: -0.222D-04 0.424D-04 0.295D-04 0.983D-05 0.315D-06-0.154D-03 Coeff: -0.567D-03-0.215D-02-0.217D-02-0.114D-01-0.124D-02 0.229D+00 Coeff: 0.788D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=1.10D-07 DE= 2.73D-12 OVMax= 2.73D-07 SCF Done: E(RB+HF-LYP) = -1682.67134917 A.U. after 13 cycles Convg = 0.6388D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132895309314D+03 PE=-8.205976704426D+03 EE= 3.343311603939D+03 Leave Link 502 at Wed Apr 9 09:58:55 2008, MaxMem= 1258291200 cpu: 138.8 (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= 2775 NPrTT= 15425 LenC2= 2746 LenP2D= 11378. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:59:02 2008, MaxMem= 1258291200 cpu: 22.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:59:02 2008, MaxMem= 1258291200 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 Wed Apr 9 09:59:29 2008, MaxMem= 1258291200 cpu: 100.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.31813831D-03 5.60825163D-03-3.61184589D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001952810 0.007785519 -0.001602799 2 29 0.002784148 0.001114272 -0.002446834 3 29 -0.000165021 -0.001749487 0.000792102 4 29 0.001062867 -0.001531823 0.000647038 5 29 0.000146258 0.001793635 0.003366015 6 29 0.000139666 -0.000502172 0.000106995 7 29 -0.003493952 -0.000156564 -0.001564589 8 29 0.000379781 -0.001867366 -0.000329583 9 6 0.001551663 -0.006912976 0.001429398 10 8 -0.000452599 0.002026962 -0.000397743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007785519 RMS 0.002446565 Leave Link 716 at Wed Apr 9 09:59:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 11 10 12 13 Trust test= 1.46D+00 RLast= 1.73D-01 DXMaxT set to 5.20D-01 Eigenvalues --- 0.00095 0.06336 0.07312 0.09586 0.12643 Eigenvalues --- 0.13206 0.14680 0.14964 0.15565 0.18339 Eigenvalues --- 0.20121 0.20317 0.21589 0.24557 0.24827 Eigenvalues --- 0.28202 0.32458 0.32696 0.54805 0.63678 Eigenvalues --- 0.74114 0.76986 0.87183 1.60094 RFO step: Lambda=-2.06728436D-03. Quartic linear search produced a step of 1.10139. Maximum step size ( 0.520) exceeded in Quadratic search. -- Step size scaled by 0.815 TrRot= -0.005620 0.023027 -0.005255 -0.024952 0.000012 0.024956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.09984 -0.00195 0.00374 0.02194 0.02008 -0.07976 Y1 -1.66473 0.00779 -0.01599 -0.09055 -0.08352 -1.74825 Z1 0.23335 -0.00160 0.00377 0.02063 0.01914 0.25249 X2 3.43818 0.00278 -0.00841 0.02400 0.00997 3.44814 Y2 -3.63075 0.00111 0.04004 0.05039 0.11347 -3.51729 Z2 -1.58772 -0.00245 -0.00962 -0.03803 -0.05295 -1.64066 X3 2.33974 -0.00017 -0.00744 -0.10372 -0.11681 2.22293 Y3 0.82082 -0.00175 0.00140 0.06828 0.09272 0.91354 Z3 -2.58553 0.00079 0.00492 0.04980 0.04944 -2.53609 X4 -4.01636 0.00106 0.00658 0.07643 0.07737 -3.93898 Y4 -0.52464 -0.00153 0.00511 0.10621 0.13433 -0.39031 Z4 -1.62035 0.00065 0.00291 0.02318 0.02088 -1.59947 X5 0.79735 0.00015 -0.00961 -0.00748 -0.02265 0.77470 Y5 -2.92516 0.00179 0.03974 0.05908 0.12185 -2.80331 Z5 4.39514 0.00337 -0.00770 0.03221 0.01925 4.41439 X6 -1.33112 0.00014 -0.02202 -0.01836 -0.04602 -1.37713 Y6 3.34663 -0.00050 0.08904 0.07388 0.18594 3.53257 Z6 -0.89789 0.00011 -0.02082 -0.01683 -0.04289 -0.94078 X7 -2.92157 -0.00349 -0.01111 -0.05124 -0.06795 -2.98952 Y7 -4.97895 -0.00016 0.03903 0.03485 0.09690 -4.88205 Z7 -0.63574 -0.00156 -0.01053 -0.02975 -0.04551 -0.68125 X8 -0.29403 0.00038 -0.00028 -0.02722 -0.03309 -0.32712 Y8 1.52282 -0.00187 -0.00040 0.04822 0.07084 1.59366 Z8 3.37635 -0.00033 -0.00848 -0.12167 -0.13541 3.24095 X9 1.13441 0.00155 0.02321 0.07249 0.09012 1.22453 Y9 -6.70491 -0.00691 -0.09992 -0.30373 -0.38062 -7.08553 Z9 1.37153 0.00143 0.02175 0.06740 0.08388 1.45541 X10 1.66304 -0.00045 0.02534 0.06920 0.08898 1.75202 Y10 -8.82464 0.00203 -0.09804 -0.27690 -0.35190 -9.17654 Z10 1.86502 -0.00040 0.02381 0.06563 0.08415 1.94917 Item Value Threshold Converged? Maximum Force 0.007786 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.380617 0.001800 NO RMS Displacement 0.124676 0.001200 NO Predicted change in Energy=-1.324808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:59:29 2008, MaxMem= 1258291200 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 -0.042207 -0.925136 0.133612 2 29 0 1.824679 -1.861268 -0.868202 3 29 0 1.176324 0.483425 -1.342041 4 29 0 -2.084421 -0.206544 -0.846404 5 29 0 0.409953 -1.483448 2.335993 6 29 0 -0.728748 1.869355 -0.497841 7 29 0 -1.581987 -2.583472 -0.360504 8 29 0 -0.173105 0.843328 1.715035 9 6 0 0.647994 -3.749499 0.770169 10 8 0 0.927129 -4.856016 1.031456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.316299 0.000000 3 Cu 2.376218 2.478402 0.000000 4 Cu 2.376435 4.244956 3.369594 0.000000 5 Cu 2.316602 3.522935 4.240736 4.240287 0.000000 6 Cu 2.946057 4.535936 2.502554 2.503738 4.535256 7 Cu 2.316279 3.519192 4.239994 2.477564 3.528310 8 Cu 2.376026 4.240177 3.360982 3.363975 2.477788 9 C 2.976341 2.763017 4.760064 4.757303 2.764680 10 O 4.146993 3.658252 5.848522 5.849220 3.652875 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.535917 0.000000 8 Cu 2.501657 4.246853 0.000000 9 C 5.922397 2.758778 4.760361 0.000000 10 O 7.093046 3.660283 5.844682 1.170712 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3383241 0.2270814 0.2268672 Leave Link 202 at Wed Apr 9 09:59:30 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2036.9121273628 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:59:30 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:59:33 2008, MaxMem= 1258291200 cpu: 10.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:59:33 2008, MaxMem= 1258291200 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= -1471.22133498140 Leave Link 401 at Wed Apr 9 09:59:36 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.66590083118 DIIS: error= 4.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66590083118 IErMin= 1 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.43D-03 MaxDP=7.14D-02 OVMax= 4.25D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.67061569357 Delta-E= -0.004714862395 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67061569357 IErMin= 2 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: 0.404D+00 0.596D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.390D+00 0.610D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.10D-04 MaxDP=2.03D-02 DE=-4.71D-03 OVMax= 4.42D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66807509067 Delta-E= 0.002540602900 Rises=F Damp=F DIIS: error= 4.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.67061569357 IErMin= 2 ErrMin= 3.41D-03 ErrMax= 4.75D-03 EMaxC= 1.00D-01 BMatC= 4.60D-03 BMatP= 2.06D-03 IDIUse=3 WtCom= 1.27D-01 WtEn= 8.73D-01 Coeff-Com: -0.826D-02 0.604D+00 0.404D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.105D-02 0.618D+00 0.383D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=1.26D-02 DE= 2.54D-03 OVMax= 2.49D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.67294823665 Delta-E= -0.004873145980 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.67294823665 IErMin= 4 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: -0.175D-01 0.417D+00 0.255D+00 0.345D+00 Coeff-En: 0.000D+00 0.681D-02 0.000D+00 0.993D+00 Coeff: -0.173D-01 0.413D+00 0.253D+00 0.351D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=2.68D-03 DE=-4.87D-03 OVMax= 3.52D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.67310934184 Delta-E= -0.000161105187 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67310934184 IErMin= 5 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: -0.743D-02 0.147D+00 0.851D-01 0.210D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.742D-02 0.147D+00 0.849D-01 0.210D+00 0.566D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=6.37D-04 DE=-1.61D-04 OVMax= 2.17D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67311408360 Delta-E= -0.000004741757 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67311408360 IErMin= 6 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 9.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02-0.542D-02-0.590D-02 0.625D-01 0.437D+00 0.513D+00 Coeff: -0.162D-02-0.542D-02-0.590D-02 0.625D-01 0.437D+00 0.513D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=8.44D-04 DE=-4.74D-06 OVMax= 1.14D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.67311783410 Delta-E= -0.000003750507 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67311783410 IErMin= 7 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 3.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-03-0.182D-01-0.136D-01 0.234D-01 0.236D+00 0.365D+00 Coeff-Com: 0.408D+00 Coeff: -0.319D-03-0.182D-01-0.136D-01 0.234D-01 0.236D+00 0.365D+00 Coeff: 0.408D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=2.51D-04 DE=-3.75D-06 OVMax= 2.62D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.67311850382 Delta-E= -0.000000669718 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67311850382 IErMin= 8 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.158D-01-0.117D-01 0.831D-02 0.117D+00 0.182D+00 Coeff-Com: 0.302D+00 0.418D+00 Coeff: 0.287D-03-0.158D-01-0.117D-01 0.831D-02 0.117D+00 0.182D+00 Coeff: 0.302D+00 0.418D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=1.72D-04 DE=-6.70D-07 OVMax= 2.66D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.67311858918 Delta-E= -0.000000085360 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67311858918 IErMin= 9 ErrMin= 8.92D-06 ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.434D-02-0.310D-02-0.151D-02 0.129D-01 0.768D-02 Coeff-Com: 0.103D+00 0.294D+00 0.591D+00 Coeff: 0.129D-03-0.434D-02-0.310D-02-0.151D-02 0.129D-01 0.768D-02 Coeff: 0.103D+00 0.294D+00 0.591D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=5.94D-05 DE=-8.54D-08 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.67311862327 Delta-E= -0.000000034086 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67311862327 IErMin=10 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-04-0.156D-02-0.108D-02-0.120D-02 0.200D-02-0.831D-02 Coeff-Com: 0.430D-01 0.154D+00 0.393D+00 0.420D+00 Coeff: 0.719D-04-0.156D-02-0.108D-02-0.120D-02 0.200D-02-0.831D-02 Coeff: 0.430D-01 0.154D+00 0.393D+00 0.420D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.51D-07 MaxDP=3.44D-05 DE=-3.41D-08 OVMax= 1.56D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.67311862435 Delta-E= -0.000000001087 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67311862435 IErMin=11 ErrMin= 6.93D-07 ErrMax= 6.93D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-05 0.239D-03 0.181D-03-0.376D-03-0.334D-02-0.734D-02 Coeff-Com: -0.159D-02 0.129D-01 0.908D-01 0.255D+00 0.653D+00 Coeff: 0.481D-05 0.239D-03 0.181D-03-0.376D-03-0.334D-02-0.734D-02 Coeff: -0.159D-02 0.129D-01 0.908D-01 0.255D+00 0.653D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=1.08D-05 DE=-1.09D-09 OVMax= 1.03D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.67311862463 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67311862463 IErMin=12 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-05 0.182D-03 0.141D-03-0.763D-04-0.139D-02-0.217D-02 Coeff-Com: -0.296D-02-0.492D-02 0.104D-01 0.456D-01 0.208D+00 0.747D+00 Coeff: -0.320D-05 0.182D-03 0.141D-03-0.763D-04-0.139D-02-0.217D-02 Coeff: -0.296D-02-0.492D-02 0.104D-01 0.456D-01 0.208D+00 0.747D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=2.80D-06 DE=-2.77D-10 OVMax= 1.27D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.67311862464 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.67311862464 IErMin=13 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.859D-04 0.708D-04 0.291D-05-0.412D-03-0.422D-03 Coeff-Com: -0.181D-02-0.525D-02-0.524D-02-0.241D-02 0.691D-01 0.557D+00 Coeff-Com: 0.389D+00 Coeff: -0.251D-05 0.859D-04 0.708D-04 0.291D-05-0.412D-03-0.422D-03 Coeff: -0.181D-02-0.525D-02-0.524D-02-0.241D-02 0.691D-01 0.557D+00 Coeff: 0.389D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.04D-06 DE=-1.14D-11 OVMax= 7.87D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.67311862464 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.67311862464 IErMin=14 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-06 0.105D-04 0.132D-04 0.937D-05 0.841D-04 0.228D-03 Coeff-Com: -0.406D-03-0.188D-02-0.616D-02-0.131D-01-0.523D-02 0.184D+00 Coeff-Com: 0.260D+00 0.582D+00 Coeff: -0.618D-06 0.105D-04 0.132D-04 0.937D-05 0.841D-04 0.228D-03 Coeff: -0.406D-03-0.188D-02-0.616D-02-0.131D-01-0.523D-02 0.184D+00 Coeff: 0.260D+00 0.582D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=3.61D-07 DE= 2.73D-12 OVMax= 5.38D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.67311862464 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.41D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.67311862464 IErMin=15 ErrMin= 8.41D-09 ErrMax= 8.41D-09 EMaxC= 1.00D-01 BMatC= 2.06D-14 BMatP= 5.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-07-0.690D-05-0.558D-05 0.217D-05 0.658D-04 0.596D-04 Coeff-Com: 0.145D-03 0.246D-03-0.927D-03-0.232D-02-0.972D-02-0.294D-01 Coeff-Com: 0.301D-01 0.167D+00 0.845D+00 Coeff: 0.708D-07-0.690D-05-0.558D-05 0.217D-05 0.658D-04 0.596D-04 Coeff: 0.145D-03 0.246D-03-0.927D-03-0.232D-02-0.972D-02-0.294D-01 Coeff: 0.301D-01 0.167D+00 0.845D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=8.07D-08 DE=-4.09D-12 OVMax= 9.57D-08 SCF Done: E(RB+HF-LYP) = -1682.67311862 A.U. after 15 cycles Convg = 0.2614D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132938740481D+03 PE=-8.185921621202D+03 EE= 3.333397634733D+03 Leave Link 502 at Wed Apr 9 10:00:22 2008, MaxMem= 1258291200 cpu: 151.2 (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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:00:30 2008, MaxMem= 1258291200 cpu: 22.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:00:31 2008, MaxMem= 1258291200 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 Wed Apr 9 10:00:56 2008, MaxMem= 1258291200 cpu: 99.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.28788499D-02-5.92265841D-02 1.04966587D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002401263 0.009628189 -0.002003974 2 29 0.005706687 0.001055025 -0.004711311 3 29 -0.000051706 -0.001593761 0.000666469 4 29 0.000889835 -0.001467062 0.000527356 5 29 0.000582154 0.002438631 0.007011377 6 29 0.000369136 -0.001436771 0.000328179 7 29 -0.006656594 -0.001663609 -0.002795860 8 29 0.000334449 -0.001629750 -0.000175992 9 6 -0.001186478 0.003951388 -0.001125702 10 8 0.002413780 -0.009282279 0.002279457 ------------------------------------------------------------------- Cartesian Forces: Max 0.009628189 RMS 0.003630828 Leave Link 716 at Wed Apr 9 10:00:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 14 Trust test= 1.34D+00 RLast= 6.83D-01 DXMaxT set to 7.35D-01 Maximum step size ( 0.735) exceeded in linear search. -- Step size scaled by 0.538 Quartic linear search produced a step of 1.07670. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.07976 -0.00240 0.02162 0.00000 0.02162 -0.05814 Y1 -1.74825 0.00963 -0.08993 0.00000 -0.08993 -1.83818 Z1 0.25249 -0.00200 0.02061 0.00000 0.02061 0.27310 X2 3.44814 0.00571 0.01073 0.00000 0.01073 3.45888 Y2 -3.51729 0.00106 0.12217 0.00000 0.12217 -3.39512 Z2 -1.64066 -0.00471 -0.05701 0.00000 -0.05700 -1.69767 X3 2.22293 -0.00005 -0.12577 0.00000 -0.12577 2.09716 Y3 0.91354 -0.00159 0.09983 0.00000 0.09983 1.01337 Z3 -2.53609 0.00067 0.05323 0.00000 0.05323 -2.48286 X4 -3.93898 0.00089 0.08331 0.00000 0.08331 -3.85567 Y4 -0.39031 -0.00147 0.14463 0.00000 0.14463 -0.24568 Z4 -1.59947 0.00053 0.02248 0.00000 0.02248 -1.57700 X5 0.77470 0.00058 -0.02439 0.00000 -0.02439 0.75030 Y5 -2.80331 0.00244 0.13119 0.00000 0.13119 -2.67212 Z5 4.41439 0.00701 0.02073 0.00000 0.02073 4.43512 X6 -1.37713 0.00037 -0.04955 0.00000 -0.04955 -1.42668 Y6 3.53257 -0.00144 0.20021 0.00000 0.20021 3.73278 Z6 -0.94078 0.00033 -0.04618 0.00000 -0.04618 -0.98696 X7 -2.98952 -0.00666 -0.07316 0.00000 -0.07316 -3.06268 Y7 -4.88205 -0.00166 0.10433 0.00000 0.10433 -4.77772 Z7 -0.68125 -0.00280 -0.04900 0.00000 -0.04900 -0.73026 X8 -0.32712 0.00033 -0.03563 0.00000 -0.03563 -0.36276 Y8 1.59366 -0.00163 0.07627 0.00000 0.07627 1.66993 Z8 3.24095 -0.00018 -0.14579 0.00000 -0.14579 3.09515 X9 1.22453 -0.00119 0.09704 0.00000 0.09704 1.32157 Y9 -7.08553 0.00395 -0.40981 0.00000 -0.40981 -7.49534 Z9 1.45541 -0.00113 0.09032 0.00000 0.09032 1.54573 X10 1.75202 0.00241 0.09581 0.00000 0.09580 1.84782 Y10 -9.17654 -0.00928 -0.37889 0.00000 -0.37889 -9.55543 Z10 1.94917 0.00228 0.09061 0.00000 0.09061 2.03978 Item Value Threshold Converged? Maximum Force 0.009628 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.409810 0.001800 NO RMS Displacement 0.134239 0.001200 NO Predicted change in Energy=-3.431813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:00:57 2008, MaxMem= 1258291200 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 -0.030768 -0.972724 0.144518 2 29 0 1.830360 -1.796619 -0.898366 3 29 0 1.109769 0.536252 -1.313870 4 29 0 -2.040335 -0.130009 -0.834510 5 29 0 0.397044 -1.414025 2.346963 6 29 0 -0.754967 1.975300 -0.522278 7 29 0 -1.620700 -2.528263 -0.386436 8 29 0 -0.191962 0.883690 1.637885 9 6 0 0.699343 -3.966361 0.817963 10 8 0 0.977827 -5.056517 1.079404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.286965 0.000000 3 Cu 2.388457 2.476727 0.000000 4 Cu 2.388937 4.214729 3.255280 0.000000 5 Cu 2.286599 3.568324 4.208712 4.208477 0.000000 6 Cu 3.108042 4.588325 2.484899 2.486360 4.587722 7 Cu 2.286809 3.564715 4.207950 2.475578 3.575512 8 Cu 2.387970 4.207899 3.244700 3.249124 2.475725 9 C 3.154117 2.988774 4.998668 4.995408 2.990593 10 O 4.309136 3.907087 6.084755 6.086284 3.900227 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.588030 0.000000 8 Cu 2.484933 4.216704 0.000000 9 C 6.262156 2.983505 4.998970 0.000000 10 O 7.417170 3.910640 6.079998 1.155139 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3446407 0.2204580 0.2201797 Leave Link 202 at Wed Apr 9 10:00:57 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2026.5885194346 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:00:57 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2729 LenP2D= 11234. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 10:01:01 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:01:01 2008, MaxMem= 1258291200 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= -1469.69785528467 Leave Link 401 at Wed Apr 9 10:01:04 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031886. IEnd= 1081922 IEndB= 1081922 NGot=1258291200 MDV=1012632285 LenX=1012632285 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= -1682.66809797647 DIIS: error= 4.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66809797647 IErMin= 1 ErrMin= 4.78D-03 ErrMax= 4.78D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.129 Goal= None Shift= 0.000 GapD= 0.129 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.72D-03 MaxDP=7.87D-02 OVMax= 3.70D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.67312963573 Delta-E= -0.005031659261 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67312963573 IErMin= 2 ErrMin= 3.08D-03 ErrMax= 3.08D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: 0.321D+00 0.679D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.311D+00 0.689D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.00D-04 MaxDP=2.46D-02 DE=-5.03D-03 OVMax= 3.45D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.67042986366 Delta-E= 0.002699772069 Rises=F Damp=F DIIS: error= 5.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.67312963573 IErMin= 2 ErrMin= 3.08D-03 ErrMax= 5.19D-03 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.133D-01 0.649D+00 0.365D+00 Coeff-En: 0.000D+00 0.675D+00 0.325D+00 Coeff: -0.163D-02 0.672D+00 0.329D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.87D-04 MaxDP=1.27D-02 DE= 2.70D-03 OVMax= 1.92D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.67448200636 Delta-E= -0.004052142704 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.67448200636 IErMin= 4 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.162D-01 0.430D+00 0.191D+00 0.395D+00 Coeff-En: 0.000D+00 0.887D-01 0.000D+00 0.911D+00 Coeff: -0.160D-01 0.426D+00 0.189D+00 0.401D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.47D-05 MaxDP=2.51D-03 DE=-4.05D-03 OVMax= 3.53D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.67461700875 Delta-E= -0.000135002381 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67461700875 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.730D-02 0.165D+00 0.601D-01 0.269D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.728D-02 0.165D+00 0.600D-01 0.268D+00 0.514D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=8.00D-04 DE=-1.35D-04 OVMax= 1.55D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67462225146 Delta-E= -0.000005242713 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67462225146 IErMin= 6 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-03-0.112D-01-0.134D-01 0.765D-01 0.370D+00 0.578D+00 Coeff: -0.693D-03-0.112D-01-0.134D-01 0.765D-01 0.370D+00 0.578D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=7.63D-04 DE=-5.24D-06 OVMax= 8.08D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.67462396698 Delta-E= -0.000001715524 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67462396698 IErMin= 7 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-04-0.203D-01-0.145D-01 0.330D-01 0.218D+00 0.443D+00 Coeff-Com: 0.341D+00 Coeff: -0.460D-04-0.203D-01-0.145D-01 0.330D-01 0.218D+00 0.443D+00 Coeff: 0.341D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=2.21D-04 DE=-1.72D-06 OVMax= 1.92D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.67462448684 Delta-E= -0.000000519856 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67462448684 IErMin= 8 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 4.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.146D-01-0.989D-02 0.107D-01 0.893D-01 0.193D+00 Coeff-Com: 0.213D+00 0.519D+00 Coeff: 0.291D-03-0.146D-01-0.989D-02 0.107D-01 0.893D-01 0.193D+00 Coeff: 0.213D+00 0.519D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=1.53D-04 DE=-5.20D-07 OVMax= 2.14D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.67462453136 Delta-E= -0.000000044525 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67462453136 IErMin= 9 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 7.17D-09 BMatP= 3.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-04-0.293D-02-0.168D-02-0.225D-02 0.409D-02 0.922D-03 Coeff-Com: 0.432D-01 0.337D+00 0.622D+00 Coeff: 0.901D-04-0.293D-02-0.168D-02-0.225D-02 0.409D-02 0.922D-03 Coeff: 0.432D-01 0.337D+00 0.622D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=4.33D-05 DE=-4.45D-08 OVMax= 8.87D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.67462454873 Delta-E= -0.000000017370 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67462454873 IErMin=10 ErrMin= 7.60D-07 ErrMax= 7.60D-07 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 7.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.520D-03-0.253D-03-0.125D-02-0.190D-02-0.768D-02 Coeff-Com: 0.771D-02 0.114D+00 0.284D+00 0.606D+00 Coeff: 0.325D-04-0.520D-03-0.253D-03-0.125D-02-0.190D-02-0.768D-02 Coeff: 0.771D-02 0.114D+00 0.284D+00 0.606D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=1.23D-05 DE=-1.74D-08 OVMax= 4.00D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.67462454888 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67462454888 IErMin=11 ErrMin= 5.95D-07 ErrMax= 5.95D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-05 0.674D-04 0.671D-04-0.609D-03-0.257D-02-0.619D-02 Coeff-Com: -0.839D-03 0.330D-01 0.122D+00 0.451D+00 0.404D+00 Coeff: 0.887D-05 0.674D-04 0.671D-04-0.609D-03-0.257D-02-0.619D-02 Coeff: -0.839D-03 0.330D-01 0.122D+00 0.451D+00 0.404D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=3.58D-06 DE=-1.41D-10 OVMax= 6.06D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.67462454901 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67462454901 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 6.07D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-05 0.183D-03 0.122D-03-0.125D-03-0.138D-02-0.234D-02 Coeff-Com: -0.202D-02-0.479D-02 0.144D-01 0.114D+00 0.203D+00 0.679D+00 Coeff: -0.304D-05 0.183D-03 0.122D-03-0.125D-03-0.138D-02-0.234D-02 Coeff: -0.202D-02-0.479D-02 0.144D-01 0.114D+00 0.203D+00 0.679D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.83D-06 DE=-1.38D-10 OVMax= 1.05D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.67462454902 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.67462454902 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 6.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.105D-03 0.708D-04-0.108D-04-0.576D-03-0.827D-03 Coeff-Com: -0.119D-02-0.638D-02-0.276D-02 0.300D-01 0.102D+00 0.489D+00 Coeff-Com: 0.390D+00 Coeff: -0.258D-05 0.105D-03 0.708D-04-0.108D-04-0.576D-03-0.827D-03 Coeff: -0.119D-02-0.638D-02-0.276D-02 0.300D-01 0.102D+00 0.489D+00 Coeff: 0.390D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.28D-06 DE=-9.09D-12 OVMax= 5.06D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.67462454902 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.67462454902 IErMin=14 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-06 0.134D-04 0.119D-04 0.155D-04 0.194D-04 0.130D-03 Coeff-Com: -0.187D-03-0.222D-02-0.583D-02-0.123D-01 0.126D-01 0.125D+00 Coeff-Com: 0.231D+00 0.651D+00 Coeff: -0.554D-06 0.134D-04 0.119D-04 0.155D-04 0.194D-04 0.130D-03 Coeff: -0.187D-03-0.222D-02-0.583D-02-0.123D-01 0.126D-01 0.125D+00 Coeff: 0.231D+00 0.651D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=2.11D-07 DE=-9.09D-13 OVMax= 3.48D-07 SCF Done: E(RB+HF-LYP) = -1682.67462455 A.U. after 14 cycles Convg = 0.7652D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132970618361D+03 PE=-8.165458864667D+03 EE= 3.323225102322D+03 Leave Link 502 at Wed Apr 9 10:01:49 2008, MaxMem= 1258291200 cpu: 140.9 (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= 2775 NPrTT= 15425 LenC2= 2729 LenP2D= 11234. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:01:57 2008, MaxMem= 1258291200 cpu: 22.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:01:57 2008, MaxMem= 1258291200 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 Wed Apr 9 10:02:24 2008, MaxMem= 1258291200 cpu: 100.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.52462956D-02-1.13659819D-01 2.18522383D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002839860 0.011221412 -0.002488656 2 29 0.008727417 0.000969023 -0.006904680 3 29 0.000052615 -0.002116279 0.000860391 4 29 0.001135603 -0.001869041 0.000655726 5 29 0.001026740 0.002891195 0.010811100 6 29 0.000355854 -0.001430339 0.000360471 7 29 -0.009890491 -0.003061866 -0.004111650 8 29 0.000380809 -0.002112952 -0.000173003 9 6 -0.006508916 0.024824496 -0.006123463 10 8 0.007560229 -0.029315649 0.007113765 ------------------------------------------------------------------- Cartesian Forces: Max 0.029315649 RMS 0.008555739 Leave Link 716 at Wed Apr 9 10:02:24 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 Eigenvalues --- -0.00737 0.06021 0.07336 0.09604 0.12642 Eigenvalues --- 0.13209 0.14643 0.14932 0.15444 0.18129 Eigenvalues --- 0.18913 0.20133 0.21623 0.24568 0.24830 Eigenvalues --- 0.27510 0.32368 0.32614 0.54888 0.63602 Eigenvalues --- 0.73395 0.76682 0.87000 1.60055 RFO step: Lambda=-8.62046761D-03. Quartic linear search produced a step of 0.52009. Maximum step size ( 0.735) exceeded in Quadratic search. -- Step size scaled by 0.423 TrRot= -0.008190 0.033605 -0.007578 -1.536166 0.000070 1.536141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.05814 -0.00284 0.01124 0.02147 0.02448 -0.03367 Y1 -1.83818 0.01122 -0.04677 -0.09165 -0.10483 -1.94302 Z1 0.27310 -0.00249 0.01072 0.02111 0.02411 0.29721 X2 3.45888 0.00873 0.00558 0.05482 0.05213 3.51101 Y2 -3.39512 0.00097 0.06354 0.10511 0.20229 -3.19283 Z2 -1.69767 -0.00690 -0.02965 -0.08330 -0.12076 -1.81842 X3 2.09716 0.00005 -0.06541 -0.08785 -0.16143 1.93573 Y3 1.01337 -0.00212 0.05192 0.04284 0.12849 1.14185 Z3 -2.48286 0.00086 0.02769 0.04787 0.06805 -2.41480 X4 -3.85567 0.00114 0.04333 0.07076 0.10590 -3.74978 Y4 -0.24568 -0.00187 0.07522 0.07798 0.18701 -0.05867 Z4 -1.57700 0.00066 0.01169 0.02428 0.02840 -1.54860 X5 0.75030 0.00103 -0.01269 -0.01539 -0.03631 0.71399 Y5 -2.67212 0.00289 0.06823 0.12246 0.22396 -2.44816 Z5 4.43512 0.01081 0.01078 0.07377 0.07680 4.51192 X6 -1.42668 0.00036 -0.02577 -0.03967 -0.07353 -1.50021 Y6 3.73278 -0.00143 0.10413 0.16364 0.30148 4.03426 Z6 -0.98696 0.00036 -0.02402 -0.03714 -0.06845 -1.05541 X7 -3.06268 -0.00989 -0.03805 -0.11404 -0.16040 -3.22308 Y7 -4.77772 -0.00306 0.05426 0.06907 0.15707 -4.62065 Z7 -0.73026 -0.00411 -0.02549 -0.06345 -0.09683 -0.82709 X8 -0.36276 0.00038 -0.01853 -0.01777 -0.04444 -0.40719 Y8 1.66993 -0.00211 0.03967 0.02492 0.09800 1.76793 Z8 3.09515 -0.00017 -0.07582 -0.10302 -0.18630 2.90885 X9 1.32157 -0.00651 0.05047 0.10006 0.14213 1.46370 Y9 -7.49534 0.02482 -0.21314 -0.42862 -0.60831 -8.10365 Z9 1.54573 -0.00612 0.04697 0.09402 0.13284 1.67856 X10 1.84782 0.00756 0.04983 0.11009 0.15148 1.99930 Y10 -9.55543 -0.02932 -0.19706 -0.42150 -0.58516 -10.14059 Z10 2.03978 0.00711 0.04713 0.10332 0.14215 2.18193 Item Value Threshold Converged? Maximum Force 0.029316 0.000450 NO RMS Force 0.008556 0.000300 NO Maximum Displacement 0.608311 0.001800 NO RMS Displacement 0.201863 0.001200 NO Predicted change in Energy=-8.894246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:02:25 2008, MaxMem= 1258291200 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 -0.017816 -1.028199 0.157275 2 29 0 1.857947 -1.689572 -0.962268 3 29 0 1.024343 0.604244 -1.277859 4 29 0 -1.984297 -0.031049 -0.819483 5 29 0 0.377827 -1.295508 2.387603 6 29 0 -0.793879 2.134837 -0.558499 7 29 0 -1.705579 -2.445143 -0.437677 8 29 0 -0.215477 0.935550 1.539298 9 6 0 0.774557 -4.288266 0.888258 10 8 0 1.057985 -5.366169 1.154625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.282384 0.000000 3 Cu 2.410513 2.460911 0.000000 4 Cu 2.411517 4.187353 3.108958 0.000000 5 Cu 2.280867 3.683433 4.178834 4.178982 0.000000 6 Cu 3.334578 4.671329 2.483168 2.485211 4.671154 7 Cu 2.282596 3.680327 4.178174 2.459941 3.693840 8 Cu 2.409434 4.177102 3.095690 3.102723 2.459523 9 C 3.433689 3.369182 5.356408 5.352714 3.370761 10 O 4.579305 4.317238 6.447010 6.451053 4.307334 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.671405 0.000000 8 Cu 2.484671 4.190218 0.000000 9 C 6.768260 3.362481 5.356517 0.000000 10 O 7.913867 4.324940 6.440601 1.145931 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3459923 0.2095477 0.2091702 Leave Link 202 at Wed Apr 9 10:02:25 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2004.0650616172 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:02:25 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2720 LenP2D= 11087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 616 NPtTot= 106536 NUsed= 110889 NTot= 110921 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 10:02:29 2008, MaxMem= 1258291200 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:02:30 2008, MaxMem= 1258291200 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= -1463.38818207449 Leave Link 401 at Wed Apr 9 10:02:32 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110888 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252032011. IEnd= 1082047 IEndB= 1082047 NGot=1258291200 MDV=1012632160 LenX=1012632160 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= -1682.66839170258 DIIS: error= 5.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66839170258 IErMin= 1 ErrMin= 5.39D-03 ErrMax= 5.39D-03 EMaxC= 1.00D-01 BMatC= 4.95D-03 BMatP= 4.95D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.148 Goal= None Shift= 0.000 GapD= 0.148 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.50D-03 MaxDP=2.09D-01 OVMax= 3.72D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.67797161737 Delta-E= -0.009579914794 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67797161737 IErMin= 2 ErrMin= 2.69D-03 ErrMax= 2.69D-03 EMaxC= 1.00D-01 BMatC= 9.39D-04 BMatP= 4.95D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: 0.176D+00 0.824D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.171D+00 0.829D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.33D-04 MaxDP=1.62D-02 DE=-9.58D-03 OVMax= 2.62D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.67477645187 Delta-E= 0.003195165507 Rises=F Damp=F DIIS: error= 5.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.67797161737 IErMin= 2 ErrMin= 2.69D-03 ErrMax= 5.95D-03 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 9.39D-04 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.204D-01 0.705D+00 0.315D+00 Coeff-En: 0.000D+00 0.743D+00 0.257D+00 Coeff: -0.234D-02 0.738D+00 0.264D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.19D-04 MaxDP=8.61D-03 DE= 3.20D-03 OVMax= 1.46D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.67884284301 Delta-E= -0.004066391145 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.67884284301 IErMin= 4 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 9.39D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.157D-01 0.414D+00 0.956D-01 0.506D+00 Coeff-En: 0.000D+00 0.161D+00 0.000D+00 0.839D+00 Coeff: -0.155D-01 0.411D+00 0.944D-01 0.510D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.38D-05 MaxDP=3.00D-03 DE=-4.07D-03 OVMax= 3.98D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.67900860914 Delta-E= -0.000165766131 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67900860914 IErMin= 5 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 9.45D-06 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.658D-02 0.145D+00 0.191D-02 0.367D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.657D-02 0.145D+00 0.191D-02 0.366D+00 0.494D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.01D-03 DE=-1.66D-04 OVMax= 1.27D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67901493525 Delta-E= -0.000006326105 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67901493525 IErMin= 6 ErrMin= 6.85D-05 ErrMax= 6.85D-05 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 9.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.233D-01-0.232D-01 0.924D-01 0.326D+00 0.628D+00 Coeff: 0.109D-03-0.233D-01-0.232D-01 0.924D-01 0.326D+00 0.628D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=4.07D-04 DE=-6.33D-06 OVMax= 6.90D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.67901670274 Delta-E= -0.000001767491 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67901670274 IErMin= 7 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.259D-01-0.163D-01 0.390D-01 0.193D+00 0.456D+00 Coeff-Com: 0.354D+00 Coeff: 0.436D-03-0.259D-01-0.163D-01 0.390D-01 0.193D+00 0.456D+00 Coeff: 0.354D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=1.44D-04 DE=-1.77D-06 OVMax= 1.41D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.67901692304 Delta-E= -0.000000220301 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67901692304 IErMin= 8 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.133D-01-0.723D-02 0.953D-02 0.623D-01 0.168D+00 Coeff-Com: 0.260D+00 0.520D+00 Coeff: 0.317D-03-0.133D-01-0.723D-02 0.953D-02 0.623D-01 0.168D+00 Coeff: 0.260D+00 0.520D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=5.42D-05 DE=-2.20D-07 OVMax= 7.90D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.67901695672 Delta-E= -0.000000033678 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67901695672 IErMin= 9 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.410D-02-0.170D-02-0.549D-03 0.144D-01 0.398D-01 Coeff-Com: 0.965D-01 0.288D+00 0.568D+00 Coeff: 0.108D-03-0.410D-02-0.170D-02-0.549D-03 0.144D-01 0.398D-01 Coeff: 0.965D-01 0.288D+00 0.568D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=1.85D-05 DE=-3.37D-08 OVMax= 4.71D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.67901696083 Delta-E= -0.000000004112 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67901696083 IErMin=10 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04 0.112D-03 0.395D-03-0.261D-02-0.478D-02-0.130D-01 Coeff-Com: -0.636D-03 0.915D-01 0.420D+00 0.508D+00 Coeff: 0.122D-04 0.112D-03 0.395D-03-0.261D-02-0.478D-02-0.130D-01 Coeff: -0.636D-03 0.915D-01 0.420D+00 0.508D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=1.75D-05 DE=-4.11D-09 OVMax= 5.93D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.67901696171 Delta-E= -0.000000000879 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67901696171 IErMin=11 ErrMin= 7.03D-07 ErrMax= 7.03D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-06 0.363D-03 0.366D-03-0.161D-02-0.446D-02-0.959D-02 Coeff-Com: -0.897D-02 0.361D-01 0.217D+00 0.300D+00 0.471D+00 Coeff: 0.971D-06 0.363D-03 0.366D-03-0.161D-02-0.446D-02-0.959D-02 Coeff: -0.897D-02 0.361D-01 0.217D+00 0.300D+00 0.471D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=9.31D-06 DE=-8.79D-10 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.67901696191 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67901696191 IErMin=12 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-05 0.227D-03 0.160D-03-0.398D-03-0.180D-02-0.296D-02 Coeff-Com: -0.525D-02 0.621D-03 0.417D-01 0.489D-01 0.298D+00 0.621D+00 Coeff: -0.412D-05 0.227D-03 0.160D-03-0.398D-03-0.180D-02-0.296D-02 Coeff: -0.525D-02 0.621D-03 0.417D-01 0.489D-01 0.298D+00 0.621D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.61D-06 DE=-2.05D-10 OVMax= 1.13D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.67901696193 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.67901696193 IErMin=13 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-05 0.133D-03 0.824D-04-0.102D-03-0.771D-03-0.976D-03 Coeff-Com: -0.294D-02-0.496D-02 0.324D-02-0.498D-02 0.166D+00 0.472D+00 Coeff-Com: 0.374D+00 Coeff: -0.321D-05 0.133D-03 0.824D-04-0.102D-03-0.771D-03-0.976D-03 Coeff: -0.294D-02-0.496D-02 0.324D-02-0.498D-02 0.166D+00 0.472D+00 Coeff: 0.374D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=9.04D-07 DE=-1.68D-11 OVMax= 1.01D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.67901696194 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.67901696194 IErMin=14 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 7.71D-14 BMatP= 4.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-06-0.100D-05-0.242D-05 0.317D-04 0.700D-04 0.280D-03 Coeff-Com: 0.381D-04-0.137D-02-0.675D-02-0.124D-01 0.358D-03 0.599D-01 Coeff-Com: 0.111D+00 0.848D+00 Coeff: -0.227D-06-0.100D-05-0.242D-05 0.317D-04 0.700D-04 0.280D-03 Coeff: 0.381D-04-0.137D-02-0.675D-02-0.124D-01 0.358D-03 0.599D-01 Coeff: 0.111D+00 0.848D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=2.07D-07 DE=-1.00D-11 OVMax= 3.22D-07 SCF Done: E(RB+HF-LYP) = -1682.67901696 A.U. after 14 cycles Convg = 0.8140D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132960917778D+03 PE=-8.120541918726D+03 EE= 3.300836922369D+03 Leave Link 502 at Wed Apr 9 10:03:18 2008, MaxMem= 1258291200 cpu: 142.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2720 LenP2D= 11087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:03:25 2008, MaxMem= 1258291200 cpu: 21.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:03:25 2008, MaxMem= 1258291200 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 Wed Apr 9 10:03:50 2008, MaxMem= 1258291200 cpu: 97.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.26185327D-02-1.10258680D-01 1.98667932D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002085527 0.007798090 -0.001971227 2 29 0.009771982 0.001468023 -0.007908636 3 29 -0.000851748 -0.002017734 0.001541312 4 29 0.002149485 -0.001417267 0.001065212 5 29 0.001088538 0.003859647 0.012325451 6 29 0.000583383 -0.002315755 0.000568557 7 29 -0.011357408 -0.003019126 -0.004736775 8 29 0.000205636 -0.002246707 -0.001344052 9 6 -0.010430360 0.039177050 -0.009817015 10 8 0.010926019 -0.041286222 0.010277174 ------------------------------------------------------------------- Cartesian Forces: Max 0.041286222 RMS 0.011909655 Leave Link 716 at Wed Apr 9 10:03:51 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 Trust test= 4.94D-01 RLast= 1.11D+00 DXMaxT set to 7.35D-01 Maximum step size ( 0.735) exceeded in linear search. -- Step size scaled by 0.333 Quartic linear search produced a step of 0.66500. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03367 -0.00209 0.01628 0.00000 0.01628 -0.01739 Y1 -1.94302 0.00780 -0.06971 0.00000 -0.06971 -2.01273 Z1 0.29721 -0.00197 0.01603 0.00000 0.01603 0.31324 X2 3.51101 0.00977 0.03467 0.00000 0.03467 3.54568 Y2 -3.19283 0.00147 0.13452 0.00000 0.13452 -3.05830 Z2 -1.81842 -0.00791 -0.08030 0.00000 -0.08030 -1.89873 X3 1.93573 -0.00085 -0.10735 0.00000 -0.10735 1.82837 Y3 1.14185 -0.00202 0.08544 0.00000 0.08544 1.22730 Z3 -2.41480 0.00154 0.04525 0.00000 0.04525 -2.36955 X4 -3.74978 0.00215 0.07042 0.00000 0.07042 -3.67936 Y4 -0.05867 -0.00142 0.12436 0.00000 0.12436 0.06569 Z4 -1.54860 0.00107 0.01888 0.00000 0.01888 -1.52971 X5 0.71399 0.00109 -0.02415 0.00000 -0.02415 0.68984 Y5 -2.44816 0.00386 0.14894 0.00000 0.14894 -2.29922 Z5 4.51192 0.01233 0.05107 0.00000 0.05107 4.56299 X6 -1.50021 0.00058 -0.04890 0.00000 -0.04890 -1.54911 Y6 4.03426 -0.00232 0.20049 0.00000 0.20049 4.23474 Z6 -1.05541 0.00057 -0.04552 0.00000 -0.04552 -1.10093 X7 -3.22308 -0.01136 -0.10667 0.00000 -0.10667 -3.32974 Y7 -4.62065 -0.00302 0.10445 0.00000 0.10445 -4.51620 Z7 -0.82709 -0.00474 -0.06439 0.00000 -0.06439 -0.89148 X8 -0.40719 0.00021 -0.02955 0.00000 -0.02955 -0.43674 Y8 1.76793 -0.00225 0.06517 0.00000 0.06517 1.83310 Z8 2.90885 -0.00134 -0.12389 0.00000 -0.12389 2.78496 X9 1.46370 -0.01043 0.09452 0.00000 0.09452 1.55822 Y9 -8.10365 0.03918 -0.40453 0.00000 -0.40453 -8.50818 Z9 1.67856 -0.00982 0.08834 0.00000 0.08834 1.76690 X10 1.99930 0.01093 0.10073 0.00000 0.10073 2.10003 Y10 -10.14059 -0.04129 -0.38913 0.00000 -0.38913 -10.52972 Z10 2.18193 0.01028 0.09453 0.00000 0.09453 2.27645 Item Value Threshold Converged? Maximum Force 0.041286 0.000450 NO RMS Force 0.011910 0.000300 NO Maximum Displacement 0.404528 0.001800 NO RMS Displacement 0.134239 0.001200 NO Predicted change in Energy=-4.805804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:03:51 2008, MaxMem= 1258291200 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 -0.009202 -1.065091 0.165758 2 29 0 1.876293 -1.618385 -1.004762 3 29 0 0.967534 0.649458 -1.253912 4 29 0 -1.947032 0.034759 -0.809490 5 29 0 0.365048 -1.216695 2.414629 6 29 0 -0.819755 2.240930 -0.582586 7 29 0 -1.762024 -2.389869 -0.471753 8 29 0 -0.231115 0.970036 1.473738 9 6 0 0.824575 -4.502333 0.935003 10 8 0 1.111290 -5.572088 1.204647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.287213 0.000000 3 Cu 2.430875 2.455816 0.000000 4 Cu 2.432276 4.169992 3.011654 0.000000 5 Cu 2.284834 3.759980 4.159773 4.160144 0.000000 6 Cu 3.485225 4.726650 2.485530 2.487857 4.726756 7 Cu 2.287759 3.757211 4.159299 2.455019 3.772529 8 Cu 2.429362 4.157410 2.996598 3.005369 2.454074 9 C 3.619607 3.631247 5.599352 5.595558 3.632612 10 O 4.758972 4.593309 6.691249 6.696776 4.581526 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.726992 0.000000 8 Cu 2.487998 4.173438 0.000000 9 C 7.104822 3.623805 5.599245 0.000000 10 O 8.244173 4.603560 6.683850 1.139863 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3463130 0.2021933 0.2017635 Leave Link 202 at Wed Apr 9 10:03:51 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1989.5663056635 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:03:52 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2710 LenP2D= 11014. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 616 NPtTot= 106536 NUsed= 110889 NTot= 110921 NSgBfM= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:03:55 2008, MaxMem= 1258291200 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:03:55 2008, MaxMem= 1258291200 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= -1458.98159065189 Leave Link 401 at Wed Apr 9 10:03:58 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110888 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252032011. IEnd= 1082047 IEndB= 1082047 NGot=1258291200 MDV=1012632160 LenX=1012632160 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= -1682.67787613750 DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67787613750 IErMin= 1 ErrMin= 3.12D-03 ErrMax= 3.12D-03 EMaxC= 1.00D-01 BMatC= 1.97D-03 BMatP= 1.97D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.131 Goal= None Shift= 0.000 GapD= 0.131 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.66D-03 MaxDP=1.21D-01 OVMax= 1.88D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.68173977322 Delta-E= -0.003863635720 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68173977322 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.97D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.669D-01 0.933D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.662D-01 0.934D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=9.71D-03 DE=-3.86D-03 OVMax= 7.50D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.68129555964 Delta-E= 0.000444213581 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.68173977322 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 8.12D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01 Coeff-Com: -0.174D-01 0.715D+00 0.302D+00 Coeff-En: 0.000D+00 0.752D+00 0.248D+00 Coeff: -0.299D-02 0.745D+00 0.258D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=6.45D-03 DE= 4.44D-04 OVMax= 4.47D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.68189140097 Delta-E= -0.000595841329 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.68189140097 IErMin= 4 ErrMin= 4.07D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: -0.142D-01 0.424D+00 0.129D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.141D-01 0.423D+00 0.128D+00 0.463D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=1.63D-03 DE=-5.96D-04 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.68190610776 Delta-E= -0.000014706789 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68190610776 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.465D-02 0.931D-01 0.984D-02 0.327D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.336D-01 0.966D+00 Coeff: -0.464D-02 0.930D-01 0.983D-02 0.326D+00 0.576D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=5.79D-04 DE=-1.47D-05 OVMax= 4.49D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.68190755868 Delta-E= -0.000001450917 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68190755868 IErMin= 6 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03-0.216D-01-0.116D-01 0.763D-01 0.389D+00 0.568D+00 Coeff: -0.205D-03-0.216D-01-0.116D-01 0.763D-01 0.389D+00 0.568D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=5.95D-04 DE=-1.45D-06 OVMax= 5.65D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.68190821289 Delta-E= -0.000000654212 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68190821289 IErMin= 7 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.263D-01-0.106D-01 0.232D-01 0.210D+00 0.392D+00 Coeff-Com: 0.411D+00 Coeff: 0.392D-03-0.263D-01-0.106D-01 0.232D-01 0.210D+00 0.392D+00 Coeff: 0.411D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=2.89D-04 DE=-6.54D-07 OVMax= 2.04D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.68190835415 Delta-E= -0.000000141260 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68190835415 IErMin= 8 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 9.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.183D-01-0.696D-02 0.417D-02 0.106D+00 0.230D+00 Coeff-Com: 0.309D+00 0.375D+00 Coeff: 0.377D-03-0.183D-01-0.696D-02 0.417D-02 0.106D+00 0.230D+00 Coeff: 0.309D+00 0.375D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=4.84D-05 DE=-1.41D-07 OVMax= 2.82D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.68190837175 Delta-E= -0.000000017600 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68190837175 IErMin= 9 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.569D-02-0.227D-02-0.108D-02 0.243D-01 0.622D-01 Coeff-Com: 0.126D+00 0.203D+00 0.594D+00 Coeff: 0.147D-03-0.569D-02-0.227D-02-0.108D-02 0.243D-01 0.622D-01 Coeff: 0.126D+00 0.203D+00 0.594D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=7.67D-06 DE=-1.76D-08 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.68190837211 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68190837211 IErMin=10 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04 0.260D-03 0.180D-03-0.260D-02-0.800D-02-0.147D-01 Coeff-Com: 0.114D-01 0.318D-01 0.448D+00 0.534D+00 Coeff: 0.143D-04 0.260D-03 0.180D-03-0.260D-02-0.800D-02-0.147D-01 Coeff: 0.114D-01 0.318D-01 0.448D+00 0.534D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=8.65D-06 DE=-3.62D-10 OVMax= 2.29D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.68190837285 Delta-E= -0.000000000734 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68190837285 IErMin=11 ErrMin= 5.78D-07 ErrMax= 5.78D-07 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-05 0.824D-03 0.434D-03-0.157D-02-0.704D-02-0.154D-01 Coeff-Com: -0.648D-02 0.317D-02 0.185D+00 0.355D+00 0.486D+00 Coeff: -0.846D-05 0.824D-03 0.434D-03-0.157D-02-0.704D-02-0.154D-01 Coeff: -0.648D-02 0.317D-02 0.185D+00 0.355D+00 0.486D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.09D-06 DE=-7.34D-10 OVMax= 7.73D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.68190837300 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68190837300 IErMin=12 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 7.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-05 0.456D-03 0.253D-03-0.771D-03-0.335D-02-0.750D-02 Coeff-Com: -0.543D-02-0.204D-04 0.684D-01 0.161D+00 0.320D+00 0.467D+00 Coeff: -0.671D-05 0.456D-03 0.253D-03-0.771D-03-0.335D-02-0.750D-02 Coeff: -0.543D-02-0.204D-04 0.684D-01 0.161D+00 0.320D+00 0.467D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.06D-06 DE=-1.56D-10 OVMax= 6.66D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.68190837300 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68190837300 IErMin=13 ErrMin= 8.20D-08 ErrMax= 8.20D-08 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 7.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-05 0.172D-03 0.969D-04-0.167D-03-0.840D-03-0.210D-02 Coeff-Com: -0.367D-02-0.249D-02 0.229D-03 0.264D-01 0.137D+00 0.380D+00 Coeff-Com: 0.466D+00 Coeff: -0.345D-05 0.172D-03 0.969D-04-0.167D-03-0.840D-03-0.210D-02 Coeff: -0.367D-02-0.249D-02 0.229D-03 0.264D-01 0.137D+00 0.380D+00 Coeff: 0.466D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=3.93D-07 DE=-2.27D-12 OVMax= 6.23D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.68190837301 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68190837301 IErMin=14 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-06-0.221D-04-0.131D-04 0.566D-04 0.244D-03 0.463D-03 Coeff-Com: 0.189D-03-0.692D-03-0.662D-02-0.127D-01-0.128D-01 0.441D-01 Coeff-Com: 0.208D-01 0.967D+00 Coeff: 0.125D-06-0.221D-04-0.131D-04 0.566D-04 0.244D-03 0.463D-03 Coeff: 0.189D-03-0.692D-03-0.662D-02-0.127D-01-0.128D-01 0.441D-01 Coeff: 0.208D-01 0.967D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=1.97D-07 DE=-6.37D-12 OVMax= 3.53D-07 SCF Done: E(RB+HF-LYP) = -1682.68190837 A.U. after 14 cycles Convg = 0.5889D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132958199748D+03 PE=-8.091564493181D+03 EE= 3.286358079396D+03 Leave Link 502 at Wed Apr 9 10:04:43 2008, MaxMem= 1258291200 cpu: 141.3 (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= 2775 NPrTT= 15425 LenC2= 2710 LenP2D= 11014. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:04:49 2008, MaxMem= 1258291200 cpu: 21.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:04:49 2008, MaxMem= 1258291200 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 Wed Apr 9 10:05:14 2008, MaxMem= 1258291200 cpu: 96.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.27713206D-02-7.30185005D-02 1.12156342D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001620491 0.005569478 -0.001588681 2 29 0.009621614 0.002335128 -0.008141588 3 29 -0.001635081 -0.002375466 0.002252246 4 29 0.003184074 -0.001490279 0.001533300 5 29 0.000885927 0.004693272 0.012296684 6 29 0.000708082 -0.002799283 0.000664975 7 29 -0.011562436 -0.002108148 -0.004975128 8 29 0.000183957 -0.002829785 -0.002266158 9 6 -0.013901277 0.051521211 -0.013074148 10 8 0.014135631 -0.052516127 0.013298499 ------------------------------------------------------------------- Cartesian Forces: Max 0.052516127 RMS 0.014989628 Leave Link 716 at Wed Apr 9 10:05:14 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 Eigenvalues --- -0.00737 0.06021 0.07324 0.09566 0.12643 Eigenvalues --- 0.13204 0.14597 0.14905 0.15443 0.17720 Eigenvalues --- 0.18912 0.20155 0.21663 0.24573 0.24831 Eigenvalues --- 0.27510 0.32207 0.32474 0.54765 0.63230 Eigenvalues --- 0.73395 0.76285 0.86820 1.60054 RFO step: Lambda=-9.44799256D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.735) exceeded in Quadratic search. -- Step size scaled by 0.583 TrRot= -0.008116 0.033246 -0.007555 -1.473029 0.000070 1.472976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01739 -0.00162 0.00000 0.02178 0.01355 -0.00384 Y1 -2.01273 0.00557 0.00000 -0.09449 -0.06127 -2.07400 Z1 0.31324 -0.00159 0.00000 0.02120 0.01350 0.32673 X2 3.54568 0.00962 0.00000 0.05891 0.05063 3.59631 Y2 -3.05830 0.00234 0.00000 0.10727 0.14046 -2.91784 Z2 -1.89873 -0.00814 0.00000 -0.08886 -0.09664 -1.99537 X3 1.82837 -0.00164 0.00000 -0.09293 -0.10099 1.72738 Y3 1.22730 -0.00238 0.00000 0.04485 0.07817 1.30547 Z3 -2.36955 0.00225 0.00000 0.05108 0.04360 -2.32595 X4 -3.67936 0.00318 0.00000 0.07551 0.06740 -3.61196 Y4 0.06569 -0.00149 0.00000 0.08289 0.11644 0.18212 Z4 -1.52971 0.00153 0.00000 0.02571 0.01819 -1.51153 X5 0.68984 0.00089 0.00000 -0.01598 -0.02418 0.66566 Y5 -2.29922 0.00469 0.00000 0.12610 0.15898 -2.14024 Z5 4.56299 0.01230 0.00000 0.08000 0.07228 4.63527 X6 -1.54911 0.00071 0.00000 -0.03498 -0.04287 -1.59198 Y6 4.23474 -0.00280 0.00000 0.14930 0.18271 4.41745 Z6 -1.10093 0.00066 0.00000 -0.03301 -0.04025 -1.14118 X7 -3.32974 -0.01156 0.00000 -0.12201 -0.13036 -3.46011 Y7 -4.51620 -0.00211 0.00000 0.06927 0.10277 -4.41343 Z7 -0.89148 -0.00498 0.00000 -0.06737 -0.07521 -0.96670 X8 -0.43674 0.00018 0.00000 -0.01882 -0.02682 -0.46356 Y8 1.83310 -0.00283 0.00000 0.02532 0.05841 1.89151 Z8 2.78496 -0.00227 0.00000 -0.10902 -0.11644 2.66852 X9 1.55822 -0.01390 0.00000 0.09600 0.08742 1.64564 Y9 -8.50818 0.05152 0.00000 -0.41721 -0.38418 -8.89236 Z9 1.76690 -0.01307 0.00000 0.09065 0.08246 1.84937 X10 2.10003 0.01414 0.00000 0.11491 0.10623 2.20626 Y10 -10.52972 -0.05252 0.00000 -0.42545 -0.39249 -10.92221 Z10 2.27645 0.01330 0.00000 0.10684 0.09851 2.37496 Item Value Threshold Converged? Maximum Force 0.052516 0.000450 NO RMS Force 0.014990 0.000300 NO Maximum Displacement 0.392489 0.001800 NO RMS Displacement 0.132702 0.001200 NO Predicted change in Energy=-6.454244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:05:15 2008, MaxMem= 1258291200 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 -0.002031 -1.097512 0.172900 2 29 0 1.903085 -1.544054 -1.055903 3 29 0 0.914091 0.690824 -1.230837 4 29 0 -1.911368 0.096374 -0.799867 5 29 0 0.352252 -1.132566 2.452880 6 29 0 -0.842440 2.337616 -0.603885 7 29 0 -1.831010 -2.335485 -0.511554 8 29 0 -0.245307 1.000944 1.412120 9 6 0 0.870837 -4.705632 0.978642 10 8 0 1.167502 -5.779784 1.256777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.310589 0.000000 3 Cu 2.451102 2.450182 0.000000 4 Cu 2.452999 4.160121 2.919302 0.000000 5 Cu 2.307608 3.858233 4.148516 4.149052 0.000000 6 Cu 3.620743 4.775938 2.488050 2.490818 4.776323 7 Cu 2.312189 3.855663 4.148673 2.450208 3.873179 8 Cu 2.449156 4.145327 2.902689 2.913227 2.447880 9 C 3.798638 3.898779 5.831415 5.827780 3.899886 10 O 4.946339 4.881698 6.936945 6.945391 4.867436 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.777412 0.000000 8 Cu 2.491493 4.164941 0.000000 9 C 7.419370 3.890791 5.830839 0.000000 10 O 8.567036 4.897067 6.928090 1.148552 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3432493 0.1949885 0.1945068 Leave Link 202 at Wed Apr 9 10:05:15 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1973.4545699169 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:05:15 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2706 LenP2D= 10888. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 616 NPtTot= 106536 NUsed= 110889 NTot= 110921 NSgBfM= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:05:19 2008, MaxMem= 1258291200 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:05:19 2008, MaxMem= 1258291200 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= -1453.56694041781 Leave Link 401 at Wed Apr 9 10:05:22 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110888 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252032011. IEnd= 1082047 IEndB= 1082047 NGot=1258291200 MDV=1012632160 LenX=1012632160 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= -1682.68328903485 DIIS: error= 3.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68328903485 IErMin= 1 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.128 Goal= None Shift= 0.000 GapD= 0.128 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.12D-03 MaxDP=6.20D-02 OVMax= 2.00D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.68694643003 Delta-E= -0.003657395178 Rises=F Damp=F DIIS: error= 8.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68694643003 IErMin= 2 ErrMin= 8.39D-04 ErrMax= 8.39D-04 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.39D-03 Coeff-Com: 0.107D+00 0.893D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D+00 0.893D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.89D-04 MaxDP=2.02D-02 DE=-3.66D-03 OVMax= 1.35D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.68592208392 Delta-E= 0.001024346108 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.68694643003 IErMin= 2 ErrMin= 8.39D-04 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 2.37D-04 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.195D-01 0.733D+00 0.287D+00 Coeff-En: 0.000D+00 0.784D+00 0.216D+00 Coeff: -0.350D-02 0.775D+00 0.229D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=1.13D-02 DE= 1.02D-03 OVMax= 7.87D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.68713187028 Delta-E= -0.001209786360 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.68713187028 IErMin= 4 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 6.47D-05 BMatP= 2.37D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: -0.149D-01 0.470D+00 0.975D-01 0.447D+00 Coeff-En: 0.000D+00 0.206D+00 0.000D+00 0.794D+00 Coeff: -0.148D-01 0.469D+00 0.970D-01 0.449D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=3.83D-03 DE=-1.21D-03 OVMax= 2.14D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.68718517144 Delta-E= -0.000053301160 Rises=F Damp=F DIIS: error= 8.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68718517144 IErMin= 5 ErrMin= 8.16D-05 ErrMax= 8.16D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 6.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.323D-01-0.323D-01 0.270D+00 0.733D+00 Coeff: -0.252D-02 0.323D-01-0.323D-01 0.270D+00 0.733D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=5.47D-04 DE=-5.33D-05 OVMax= 4.96D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.68718621845 Delta-E= -0.000001047003 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68718621845 IErMin= 6 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03-0.223D-01-0.295D-01 0.139D+00 0.501D+00 0.412D+00 Coeff: -0.293D-03-0.223D-01-0.295D-01 0.139D+00 0.501D+00 0.412D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=4.43D-04 DE=-1.05D-06 OVMax= 1.73D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.68718655818 Delta-E= -0.000000339732 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68718655818 IErMin= 7 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 7.47D-08 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.238D-01-0.113D-01 0.227D-01 0.154D+00 0.304D+00 Coeff-Com: 0.554D+00 Coeff: 0.409D-03-0.238D-01-0.113D-01 0.227D-01 0.154D+00 0.304D+00 Coeff: 0.554D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=1.11D-04 DE=-3.40D-07 OVMax= 1.25D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.68718662584 Delta-E= -0.000000067665 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68718662584 IErMin= 8 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 7.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.117D-01-0.499D-02 0.471D-02 0.562D-01 0.125D+00 Coeff-Com: 0.309D+00 0.521D+00 Coeff: 0.268D-03-0.117D-01-0.499D-02 0.471D-02 0.562D-01 0.125D+00 Coeff: 0.309D+00 0.521D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=3.86D-05 DE=-6.77D-08 OVMax= 8.42D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.68718663613 Delta-E= -0.000000010287 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68718663613 IErMin= 9 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-04-0.317D-02-0.837D-03-0.253D-02 0.905D-02 0.228D-01 Coeff-Com: 0.106D+00 0.392D+00 0.477D+00 Coeff: 0.988D-04-0.317D-02-0.837D-03-0.253D-02 0.905D-02 0.228D-01 Coeff: 0.106D+00 0.392D+00 0.477D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=1.87D-05 DE=-1.03D-08 OVMax= 2.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.68718663833 Delta-E= -0.000000002203 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68718663833 IErMin=10 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-05 0.592D-03 0.943D-03-0.456D-02-0.965D-02-0.173D-01 Coeff-Com: 0.324D-02 0.191D+00 0.389D+00 0.447D+00 Coeff: 0.743D-05 0.592D-03 0.943D-03-0.456D-02-0.965D-02-0.173D-01 Coeff: 0.324D-02 0.191D+00 0.389D+00 0.447D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.46D-06 DE=-2.20D-09 OVMax= 1.38D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.68718663884 Delta-E= -0.000000000508 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68718663884 IErMin=11 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-05 0.586D-03 0.467D-03-0.155D-02-0.459D-02-0.976D-02 Coeff-Com: -0.894D-02 0.270D-01 0.147D+00 0.136D+00 0.714D+00 Coeff: -0.739D-05 0.586D-03 0.467D-03-0.155D-02-0.459D-02-0.976D-02 Coeff: -0.894D-02 0.270D-01 0.147D+00 0.136D+00 0.714D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=1.55D-06 DE=-5.08D-10 OVMax= 4.11D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.68718663888 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68718663888 IErMin=12 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05 0.330D-03 0.230D-03-0.666D-03-0.216D-02-0.498D-02 Coeff-Com: -0.581D-02 0.411D-02 0.647D-01 0.567D-01 0.444D+00 0.443D+00 Coeff: -0.558D-05 0.330D-03 0.230D-03-0.666D-03-0.216D-02-0.498D-02 Coeff: -0.581D-02 0.411D-02 0.647D-01 0.567D-01 0.444D+00 0.443D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=5.10D-07 DE=-3.73D-11 OVMax= 6.40D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.68718663888 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.68718663888 IErMin=13 ErrMin= 9.04D-08 ErrMax= 9.04D-08 EMaxC= 1.00D-01 BMatC= 8.22D-13 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-06-0.652D-06-0.141D-04 0.102D-03 0.293D-03 0.312D-03 Coeff-Com: -0.514D-03-0.667D-02-0.151D-01-0.688D-02 0.223D-01 0.349D+00 Coeff-Com: 0.657D+00 Coeff: -0.526D-06-0.652D-06-0.141D-04 0.102D-03 0.293D-03 0.312D-03 Coeff: -0.514D-03-0.667D-02-0.151D-01-0.688D-02 0.223D-01 0.349D+00 Coeff: 0.657D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=4.65D-07 DE= 0.00D+00 OVMax= 7.67D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.68718663888 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.96D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68718663888 IErMin=14 ErrMin= 7.96D-09 ErrMax= 7.96D-09 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 8.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-07-0.146D-04-0.146D-04 0.616D-04 0.205D-03 0.304D-03 Coeff-Com: 0.109D-03-0.257D-02-0.826D-02-0.448D-02-0.117D-01 0.115D+00 Coeff-Com: 0.239D+00 0.672D+00 Coeff: 0.218D-07-0.146D-04-0.146D-04 0.616D-04 0.205D-03 0.304D-03 Coeff: 0.109D-03-0.257D-02-0.826D-02-0.448D-02-0.117D-01 0.115D+00 Coeff: 0.239D+00 0.672D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.63D-09 MaxDP=4.10D-08 DE=-5.00D-12 OVMax= 1.40D-07 SCF Done: E(RB+HF-LYP) = -1682.68718664 A.U. after 14 cycles Convg = 0.2628D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132897819255D+03 PE=-8.059312944875D+03 EE= 3.270273369064D+03 Leave Link 502 at Wed Apr 9 10:06:06 2008, MaxMem= 1258291200 cpu: 140.2 (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= 2775 NPrTT= 15425 LenC2= 2706 LenP2D= 10888. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:06:12 2008, MaxMem= 1258291200 cpu: 20.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:06:13 2008, MaxMem= 1258291200 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 Wed Apr 9 10:06:38 2008, MaxMem= 1258291200 cpu: 94.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.64300200D-03 9.66210031D-03-7.98938156D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000944355 0.002137654 -0.000913249 2 29 0.007552718 0.003585316 -0.007121632 3 29 -0.002111697 -0.002813646 0.002753681 4 29 0.003924100 -0.001699763 0.001875522 5 29 0.000357911 0.005424274 0.009906262 6 29 0.000770658 -0.003108274 0.000743911 7 29 -0.009786084 0.000052424 -0.004462647 8 29 0.000179724 -0.003311522 -0.002836846 9 6 -0.008943902 0.032135772 -0.008384157 10 8 0.009000928 -0.032402237 0.008439155 ------------------------------------------------------------------- Cartesian Forces: Max 0.032402237 RMS 0.009707448 Leave Link 716 at Wed Apr 9 10:06:38 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 Trust test= 8.18D-01 RLast= 7.27D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.688 Quartic linear search produced a step of 1.37582. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00384 -0.00094 0.01864 0.00000 0.01864 0.01481 Y1 -2.07400 0.00214 -0.08429 0.00000 -0.08429 -2.15829 Z1 0.32673 -0.00091 0.01857 0.00000 0.01857 0.34530 X2 3.59631 0.00755 0.06966 0.00000 0.06966 3.66597 Y2 -2.91784 0.00359 0.19325 0.00000 0.19326 -2.72458 Z2 -1.99537 -0.00712 -0.13296 0.00000 -0.13295 -2.12832 X3 1.72738 -0.00211 -0.13895 0.00000 -0.13894 1.58844 Y3 1.30547 -0.00281 0.10755 0.00000 0.10755 1.41301 Z3 -2.32595 0.00275 0.05999 0.00000 0.06000 -2.26595 X4 -3.61196 0.00392 0.09273 0.00000 0.09273 -3.51923 Y4 0.18212 -0.00170 0.16019 0.00000 0.16019 0.34231 Z4 -1.51153 0.00188 0.02502 0.00000 0.02501 -1.48652 X5 0.66566 0.00036 -0.03327 0.00000 -0.03328 0.63238 Y5 -2.14024 0.00542 0.21873 0.00000 0.21873 -1.92151 Z5 4.63527 0.00991 0.09945 0.00000 0.09945 4.73472 X6 -1.59198 0.00077 -0.05898 0.00000 -0.05898 -1.65096 Y6 4.41745 -0.00311 0.25137 0.00000 0.25137 4.66883 Z6 -1.14118 0.00074 -0.05538 0.00000 -0.05538 -1.19656 X7 -3.46011 -0.00979 -0.17936 0.00000 -0.17935 -3.63946 Y7 -4.41343 0.00005 0.14139 0.00000 0.14139 -4.27203 Z7 -0.96670 -0.00446 -0.10348 0.00000 -0.10349 -1.07018 X8 -0.46356 0.00018 -0.03690 0.00000 -0.03691 -0.50047 Y8 1.89151 -0.00331 0.08036 0.00000 0.08036 1.97187 Z8 2.66852 -0.00284 -0.16020 0.00000 -0.16020 2.50832 X9 1.64564 -0.00894 0.12028 0.00000 0.12028 1.76592 Y9 -8.89236 0.03214 -0.52856 0.00000 -0.52856 -9.42092 Z9 1.84937 -0.00838 0.11346 0.00000 0.11346 1.96283 X10 2.20626 0.00900 0.14615 0.00000 0.14615 2.35241 Y10 -10.92221 -0.03240 -0.53999 0.00000 -0.53999 -11.46220 Z10 2.37496 0.00844 0.13553 0.00000 0.13554 2.51050 Item Value Threshold Converged? Maximum Force 0.032402 0.000450 NO RMS Force 0.009707 0.000300 NO Maximum Displacement 0.539994 0.001800 NO RMS Displacement 0.182574 0.001200 NO Predicted change in Energy=-8.685333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:06:38 2008, MaxMem= 1258291200 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 0.007834 -1.142117 0.182726 2 29 0 1.939949 -1.441788 -1.126258 3 29 0 0.840567 0.747735 -1.199089 4 29 0 -1.862298 0.181145 -0.786632 5 29 0 0.334640 -1.016819 2.505507 6 29 0 -0.873650 2.470637 -0.633192 7 29 0 -1.925919 -2.260663 -0.566317 8 29 0 -0.264837 1.043466 1.327345 9 6 0 0.934485 -4.985335 1.038683 10 8 0 1.244839 -6.065536 1.328500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.352936 0.000000 3 Cu 2.484834 2.451113 0.000000 4 Cu 2.487584 4.148052 2.792243 0.000000 5 Cu 2.349003 3.993411 4.134446 4.135194 0.000000 6 Cu 3.807194 4.844226 2.495430 2.498548 4.844971 7 Cu 2.356186 3.991118 4.135735 2.452552 4.011656 8 Cu 2.482192 4.130101 2.773489 2.786463 2.447900 9 C 4.044956 4.272546 6.155042 6.151933 4.273232 10 O 5.204136 5.280915 7.278242 7.290344 5.263398 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.847364 0.000000 8 Cu 2.500235 4.154807 0.000000 9 C 7.852136 4.264010 6.153710 0.000000 10 O 9.011242 5.302934 7.267533 1.160667 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3382592 0.1851497 0.1846111 Leave Link 202 at Wed Apr 9 10:06:38 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1951.5058725578 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:06:39 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2700 LenP2D= 10768. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 616 NPtTot= 106536 NUsed= 110889 NTot= 110921 NSgBfM= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:06:41 2008, MaxMem= 1258291200 cpu: 8.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:06:41 2008, MaxMem= 1258291200 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= -1445.78112807920 Leave Link 401 at Wed Apr 9 10:06:44 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110888 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252032011. IEnd= 1082047 IEndB= 1082047 NGot=1258291200 MDV=1012632160 LenX=1012632160 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= -1682.68613361240 DIIS: error= 4.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68613361240 IErMin= 1 ErrMin= 4.95D-03 ErrMax= 4.95D-03 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 3.56D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 GapD= 0.165 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.96D-03 MaxDP=8.52D-02 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69248903029 Delta-E= -0.006355417888 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69248903029 IErMin= 2 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 7.83D-04 BMatP= 3.56D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.191D+00 0.809D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.188D+00 0.812D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.12D-04 MaxDP=2.97D-02 DE=-6.36D-03 OVMax= 2.23D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69003331255 Delta-E= 0.002455717738 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.69248903029 IErMin= 2 ErrMin= 1.61D-03 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 3.83D-03 BMatP= 7.83D-04 IDIUse=3 WtCom= 1.48D-01 WtEn= 8.52D-01 Coeff-Com: -0.175D-01 0.701D+00 0.316D+00 Coeff-En: 0.000D+00 0.750D+00 0.250D+00 Coeff: -0.259D-02 0.743D+00 0.260D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.43D-04 MaxDP=1.58D-02 DE= 2.46D-03 OVMax= 1.30D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69306630710 Delta-E= -0.003032994547 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69306630710 IErMin= 4 ErrMin= 8.94D-04 ErrMax= 8.94D-04 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 7.83D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.94D-03 Coeff-Com: -0.148D-01 0.475D+00 0.136D+00 0.404D+00 Coeff-En: 0.000D+00 0.198D+00 0.000D+00 0.802D+00 Coeff: -0.147D-01 0.473D+00 0.134D+00 0.407D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=4.99D-03 DE=-3.03D-03 OVMax= 3.17D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69320006095 Delta-E= -0.000133753852 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69320006095 IErMin= 5 ErrMin= 9.86D-05 ErrMax= 9.86D-05 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 1.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.734D-01-0.451D-02 0.222D+00 0.713D+00 Coeff: -0.365D-02 0.734D-01-0.451D-02 0.222D+00 0.713D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=8.54D-04 DE=-1.34D-04 OVMax= 6.46D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.69320180686 Delta-E= -0.000001745906 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69320180686 IErMin= 6 ErrMin= 5.84D-05 ErrMax= 5.84D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03-0.107D-01-0.216D-01 0.109D+00 0.522D+00 0.401D+00 Coeff: -0.631D-03-0.107D-01-0.216D-01 0.109D+00 0.522D+00 0.401D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=6.22D-04 DE=-1.75D-06 OVMax= 2.43D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.69320270073 Delta-E= -0.000000893880 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69320270073 IErMin= 7 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.229D-01-0.110D-01 0.101D-01 0.135D+00 0.273D+00 Coeff-Com: 0.616D+00 Coeff: 0.415D-03-0.229D-01-0.110D-01 0.101D-01 0.135D+00 0.273D+00 Coeff: 0.616D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=1.55D-04 DE=-8.94D-07 OVMax= 1.65D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.69320286404 Delta-E= -0.000000163303 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69320286404 IErMin= 8 ErrMin= 6.82D-06 ErrMax= 6.82D-06 EMaxC= 1.00D-01 BMatC= 8.21D-09 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.107D-01-0.427D-02-0.138D-02 0.420D-01 0.961D-01 Coeff-Com: 0.309D+00 0.569D+00 Coeff: 0.251D-03-0.107D-01-0.427D-02-0.138D-02 0.420D-01 0.961D-01 Coeff: 0.309D+00 0.569D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.72D-05 DE=-1.63D-07 OVMax= 6.98D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.69320287486 Delta-E= -0.000000010826 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69320287486 IErMin= 9 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 8.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-04-0.244D-02-0.522D-03-0.328D-02 0.267D-02 0.911D-02 Coeff-Com: 0.882D-01 0.429D+00 0.477D+00 Coeff: 0.785D-04-0.244D-02-0.522D-03-0.328D-02 0.267D-02 0.911D-02 Coeff: 0.882D-01 0.429D+00 0.477D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=2.27D-05 DE=-1.08D-08 OVMax= 2.95D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.69320287724 Delta-E= -0.000000002375 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69320287724 IErMin=10 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-06 0.702D-03 0.700D-03-0.255D-02-0.924D-02-0.154D-01 Coeff-Com: -0.129D-01 0.167D+00 0.355D+00 0.516D+00 Coeff: 0.373D-06 0.702D-03 0.700D-03-0.255D-02-0.924D-02-0.154D-01 Coeff: -0.129D-01 0.167D+00 0.355D+00 0.516D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=6.02D-06 DE=-2.37D-09 OVMax= 1.17D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69320287787 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69320287787 IErMin=11 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 5.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-05 0.507D-03 0.340D-03-0.897D-03-0.407D-02-0.843D-02 Coeff-Com: -0.113D-01 0.430D-01 0.155D+00 0.209D+00 0.617D+00 Coeff: -0.510D-05 0.507D-03 0.340D-03-0.897D-03-0.407D-02-0.843D-02 Coeff: -0.113D-01 0.430D-01 0.155D+00 0.209D+00 0.617D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.06D-06 DE=-6.35D-10 OVMax= 5.82D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.69320287793 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69320287793 IErMin=12 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 5.34D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-05 0.244D-03 0.140D-03-0.262D-03-0.136D-02-0.347D-02 Coeff-Com: -0.569D-02 0.416D-02 0.484D-01 0.634D-01 0.387D+00 0.507D+00 Coeff: -0.455D-05 0.244D-03 0.140D-03-0.262D-03-0.136D-02-0.347D-02 Coeff: -0.569D-02 0.416D-02 0.484D-01 0.634D-01 0.387D+00 0.507D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=8.38D-07 DE=-6.00D-11 OVMax= 1.07D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69320287794 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69320287794 IErMin=13 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 5.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.596D-04 0.309D-04-0.265D-04-0.137D-03-0.669D-03 Coeff-Com: -0.148D-02-0.336D-02 0.460D-03 0.385D-02 0.123D+00 0.364D+00 Coeff-Com: 0.514D+00 Coeff: -0.154D-05 0.596D-04 0.309D-04-0.265D-04-0.137D-03-0.669D-03 Coeff: -0.148D-02-0.336D-02 0.460D-03 0.385D-02 0.123D+00 0.364D+00 Coeff: 0.514D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=7.25D-07 DE=-5.91D-12 OVMax= 1.09D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.69320287794 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.69320287794 IErMin=14 ErrMin= 4.09D-08 ErrMax= 4.09D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-08-0.150D-04-0.155D-04 0.562D-04 0.248D-03 0.367D-03 Coeff-Com: 0.213D-03-0.372D-02-0.112D-01-0.117D-01 0.331D-02 0.140D+00 Coeff-Com: 0.344D+00 0.538D+00 Coeff: -0.812D-08-0.150D-04-0.155D-04 0.562D-04 0.248D-03 0.367D-03 Coeff: 0.213D-03-0.372D-02-0.112D-01-0.117D-01 0.331D-02 0.140D+00 Coeff: 0.344D+00 0.538D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=2.52D-07 DE= 1.82D-12 OVMax= 3.43D-07 SCF Done: E(RB+HF-LYP) = -1682.69320288 A.U. after 14 cycles Convg = 0.7074D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132833232007D+03 PE=-8.015394830428D+03 EE= 3.248362522985D+03 Leave Link 502 at Wed Apr 9 10:07:26 2008, MaxMem= 1258291200 cpu: 139.0 (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= 2775 NPrTT= 15425 LenC2= 2700 LenP2D= 10768. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:07:32 2008, MaxMem= 1258291200 cpu: 19.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:07:33 2008, MaxMem= 1258291200 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 Wed Apr 9 10:08:01 2008, MaxMem= 1258291200 cpu: 92.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.76732366D-02 1.23835342D-01-3.39031307D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000492271 -0.000022179 -0.000519400 2 29 0.003830894 0.005180774 -0.005007723 3 29 -0.001934733 -0.003906441 0.002970566 4 29 0.004342142 -0.002704492 0.002154945 5 29 -0.000461847 0.006142093 0.005552592 6 29 0.000960288 -0.003988883 0.000989668 7 29 -0.006519084 0.003204613 -0.003315186 8 29 0.000328353 -0.004142307 -0.002776797 9 6 -0.002139959 0.007400004 -0.001995357 10 8 0.002086215 -0.007163183 0.001946692 ------------------------------------------------------------------- Cartesian Forces: Max 0.007400004 RMS 0.003758716 Leave Link 716 at Wed Apr 9 10:08:01 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 19 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.863 Quartic linear search produced a step of 1.00000. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.01481 -0.00049 0.01864 0.00000 0.01864 0.03345 Y1 -2.15829 -0.00002 -0.08429 0.00000 -0.08429 -2.24258 Z1 0.34530 -0.00052 0.01857 0.00000 0.01857 0.36387 X2 3.66597 0.00383 0.06966 0.00000 0.06966 3.73564 Y2 -2.72458 0.00518 0.19326 0.00000 0.19326 -2.53133 Z2 -2.12832 -0.00501 -0.13295 0.00000 -0.13295 -2.26127 X3 1.58844 -0.00193 -0.13894 0.00000 -0.13894 1.44950 Y3 1.41301 -0.00391 0.10755 0.00000 0.10755 1.52056 Z3 -2.26595 0.00297 0.06000 0.00000 0.06000 -2.20595 X4 -3.51923 0.00434 0.09273 0.00000 0.09273 -3.42650 Y4 0.34231 -0.00270 0.16019 0.00000 0.16019 0.50251 Z4 -1.48652 0.00215 0.02501 0.00000 0.02501 -1.46151 X5 0.63238 -0.00046 -0.03328 0.00000 -0.03328 0.59910 Y5 -1.92151 0.00614 0.21873 0.00000 0.21873 -1.70278 Z5 4.73472 0.00555 0.09945 0.00000 0.09945 4.83417 X6 -1.65096 0.00096 -0.05898 0.00000 -0.05898 -1.70994 Y6 4.66883 -0.00399 0.25137 0.00000 0.25137 4.92020 Z6 -1.19656 0.00099 -0.05538 0.00000 -0.05538 -1.25194 X7 -3.63946 -0.00652 -0.17935 0.00000 -0.17935 -3.81881 Y7 -4.27203 0.00320 0.14139 0.00000 0.14139 -4.13064 Z7 -1.07018 -0.00332 -0.10349 0.00000 -0.10349 -1.17367 X8 -0.50047 0.00033 -0.03691 0.00000 -0.03691 -0.53737 Y8 1.97187 -0.00414 0.08036 0.00000 0.08036 2.05222 Z8 2.50832 -0.00278 -0.16020 0.00000 -0.16020 2.34812 X9 1.76592 -0.00214 0.12028 0.00000 0.12028 1.88620 Y9 -9.42092 0.00740 -0.52856 0.00000 -0.52856 -9.94948 Z9 1.96283 -0.00200 0.11346 0.00000 0.11346 2.07629 X10 2.35241 0.00209 0.14615 0.00000 0.14615 2.49855 Y10 -11.46220 -0.00716 -0.53999 0.00000 -0.53999 -12.00220 Z10 2.51050 0.00195 0.13554 0.00000 0.13554 2.64604 Item Value Threshold Converged? Maximum Force 0.007400 0.000450 NO RMS Force 0.003759 0.000300 NO Maximum Displacement 0.539994 0.001800 NO RMS Displacement 0.182574 0.001200 NO Predicted change in Energy=-6.669297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:08:02 2008, MaxMem= 1258291200 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 0.017700 -1.186723 0.192552 2 29 0 1.976813 -1.339522 -1.196613 3 29 0 0.767043 0.804646 -1.167341 4 29 0 -1.813228 0.265915 -0.773398 5 29 0 0.317028 -0.901072 2.558134 6 29 0 -0.904861 2.603658 -0.662498 7 29 0 -2.020829 -2.185841 -0.621081 8 29 0 -0.284366 1.085989 1.242569 9 6 0 0.998133 -5.265038 1.098724 10 8 0 1.322176 -6.351289 1.400224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.406502 0.000000 3 Cu 2.525148 2.462084 0.000000 4 Cu 2.528935 4.137747 2.665187 0.000000 5 Cu 2.401494 4.128590 4.122032 4.122979 0.000000 6 Cu 3.993647 4.913043 2.507304 2.510472 4.914124 7 Cu 2.411604 4.126576 4.124760 2.465240 4.150134 8 Cu 2.521705 4.116509 2.644292 2.659710 2.457803 9 C 4.291276 4.651459 6.483018 6.480743 4.651664 10 O 5.461948 5.682423 7.622859 7.638245 5.661797 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.917967 0.000000 8 Cu 2.513487 4.146488 0.000000 9 C 8.284906 4.642555 6.480821 0.000000 10 O 9.455453 5.710719 7.610449 1.172965 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3324471 0.1755002 0.1749197 Leave Link 202 at Wed Apr 9 10:08:02 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1929.7768806076 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:08:02 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2685 LenP2D= 10656. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 616 NPtTot= 106536 NUsed= 110889 NTot= 110921 NSgBfM= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:08:06 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:08:06 2008, MaxMem= 1258291200 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= -1437.66826251716 Leave Link 401 at Wed Apr 9 10:08:08 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110888 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252032011. IEnd= 1082047 IEndB= 1082047 NGot=1258291200 MDV=1012632160 LenX=1012632160 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= -1682.68957484856 DIIS: error= 5.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68957484856 IErMin= 1 ErrMin= 5.60D-03 ErrMax= 5.60D-03 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 3.63D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 GapD= 0.153 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.18D-03 MaxDP=1.34D-01 OVMax= 2.34D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69520278166 Delta-E= -0.005627933099 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69520278166 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 3.63D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.286D+00 0.714D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.279D+00 0.721D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.83D-04 MaxDP=2.78D-02 DE=-5.63D-03 OVMax= 2.44D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69261983622 Delta-E= 0.002582945440 Rises=F Damp=F DIIS: error= 3.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.69520278166 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 3.74D-03 EMaxC= 1.00D-01 BMatC= 4.52D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.146D-01 0.659D+00 0.356D+00 Coeff-En: 0.000D+00 0.700D+00 0.300D+00 Coeff: -0.205D-02 0.694D+00 0.308D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=1.46D-02 DE= 2.58D-03 OVMax= 1.46D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69620296702 Delta-E= -0.003583130799 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69620296702 IErMin= 4 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.138D-01 0.457D+00 0.184D+00 0.373D+00 Coeff-En: 0.000D+00 0.127D+00 0.000D+00 0.873D+00 Coeff: -0.136D-01 0.453D+00 0.182D+00 0.378D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=4.00D-03 DE=-3.58D-03 OVMax= 2.81D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69632875066 Delta-E= -0.000125783636 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69632875066 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.453D-02 0.102D+00 0.262D-01 0.204D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.452D-02 0.102D+00 0.261D-01 0.204D+00 0.672D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=8.72D-04 DE=-1.26D-04 OVMax= 6.00D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.69633065254 Delta-E= -0.000001901885 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69633065254 IErMin= 6 ErrMin= 7.15D-05 ErrMax= 7.15D-05 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.215D-02-0.110D-01 0.956D-01 0.500D+00 0.414D+00 Coeff: -0.106D-02 0.215D-02-0.110D-01 0.956D-01 0.500D+00 0.414D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.11D-04 DE=-1.90D-06 OVMax= 3.09D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.69633172752 Delta-E= -0.000001074979 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69633172752 IErMin= 7 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.210D-01-0.115D-01 0.647D-02 0.116D+00 0.272D+00 Coeff-Com: 0.637D+00 Coeff: 0.377D-03-0.210D-01-0.115D-01 0.647D-02 0.116D+00 0.272D+00 Coeff: 0.637D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=2.34D-04 DE=-1.07D-06 OVMax= 1.76D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.69633191433 Delta-E= -0.000000186808 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69633191433 IErMin= 8 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.101D-01-0.460D-02-0.364D-02 0.289D-01 0.890D-01 Coeff-Com: 0.319D+00 0.581D+00 Coeff: 0.237D-03-0.101D-01-0.460D-02-0.364D-02 0.289D-01 0.890D-01 Coeff: 0.319D+00 0.581D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=6.83D-05 DE=-1.87D-07 OVMax= 7.17D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.69633193249 Delta-E= -0.000000018157 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69633193249 IErMin= 9 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-04-0.144D-02-0.466D-03-0.232D-02-0.202D-02 0.303D-02 Coeff-Com: 0.538D-01 0.264D+00 0.686D+00 Coeff: 0.494D-04-0.144D-02-0.466D-03-0.232D-02-0.202D-02 0.303D-02 Coeff: 0.538D-01 0.264D+00 0.686D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=9.04D-06 DE=-1.82D-08 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.69633193303 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69633193303 IErMin= 9 ErrMin= 3.23D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 7.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-05 0.596D-03 0.446D-03-0.142D-02-0.733D-02-0.137D-01 Coeff-Com: -0.171D-01 0.992D-01 0.563D+00 0.377D+00 Coeff: 0.278D-05 0.596D-03 0.446D-03-0.142D-02-0.733D-02-0.137D-01 Coeff: -0.171D-01 0.992D-01 0.563D+00 0.377D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=5.53D-06 DE=-5.44D-10 OVMax= 6.78D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.69633193368 Delta-E= -0.000000000651 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69633193368 IErMin=11 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-05 0.464D-03 0.302D-03-0.522D-03-0.320D-02-0.734D-02 Coeff-Com: -0.133D-01 0.205D-01 0.193D+00 0.142D+00 0.669D+00 Coeff: -0.702D-05 0.464D-03 0.302D-03-0.522D-03-0.320D-02-0.734D-02 Coeff: -0.133D-01 0.205D-01 0.193D+00 0.142D+00 0.669D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=2.69D-06 DE=-6.51D-10 OVMax= 4.32D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.69633193369 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69633193369 IErMin=12 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05 0.152D-03 0.789D-04-0.599D-04-0.526D-03-0.204D-02 Coeff-Com: -0.423D-02-0.888D-03 0.315D-01 0.215D-01 0.369D+00 0.586D+00 Coeff: -0.305D-05 0.152D-03 0.789D-04-0.599D-04-0.526D-03-0.204D-02 Coeff: -0.423D-02-0.888D-03 0.315D-01 0.215D-01 0.369D+00 0.586D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=6.30D-07 DE=-1.27D-11 OVMax= 2.08D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69633193370 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69633193370 IErMin=13 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-06 0.168D-05-0.701D-05 0.476D-04 0.221D-03 0.212D-03 Coeff-Com: -0.105D-03-0.345D-02-0.174D-01-0.938D-02 0.751D-01 0.294D+00 Coeff-Com: 0.661D+00 Coeff: -0.452D-06 0.168D-05-0.701D-05 0.476D-04 0.221D-03 0.212D-03 Coeff: -0.105D-03-0.345D-02-0.174D-01-0.938D-02 0.751D-01 0.294D+00 Coeff: 0.661D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=1.48D-07 DE=-1.00D-11 OVMax= 4.52D-07 SCF Done: E(RB+HF-LYP) = -1682.69633193 A.U. after 13 cycles Convg = 0.8978D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132794042726D+03 PE=-7.971938273648D+03 EE= 3.226671018381D+03 Leave Link 502 at Wed Apr 9 10:08:50 2008, MaxMem= 1258291200 cpu: 131.2 (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= 2775 NPrTT= 15425 LenC2= 2685 LenP2D= 10656. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:08:55 2008, MaxMem= 1258291200 cpu: 18.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:08:55 2008, MaxMem= 1258291200 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.