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/330223/Gau-8395.inp -scrdir=/scratch/batch/330223/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 8396. 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=Cu8CO04.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 09:42:19 2008, MaxMem= 1258291200 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO04 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu -0.02245 -1.05889 0.18286 Cu 2.35293 -1.51413 -0.65629 Cu 0.5789 -0.32092 -2.1936 Cu -2.06214 -1.0568 -1.36423 Cu 0.72124 -0.96897 2.63085 Cu 0.83481 1.28579 0.7498 Cu -1.91836 -2.70426 0.68504 Cu -1.43092 0.65448 1.46131 C 0.66231 -2.91645 0.71523 O 0.65929 -3.86913 -0.13969 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 09:42:20 2008, MaxMem= 1258291200 cpu: 0.5 (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 09:42:20 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 -0.022454 -1.058887 0.182860 2 2 Cu 0 2.352935 -1.514129 -0.656294 3 3 Cu 0 0.578898 -0.320917 -2.193601 4 4 Cu 0 -2.062138 -1.056801 -1.364226 5 5 Cu 0 0.721243 -0.968969 2.630850 6 6 Cu 0 0.834812 1.285790 0.749797 7 7 Cu 0 -1.918360 -2.704261 0.685037 8 8 Cu 0 -1.430919 0.654479 1.461313 9 9 C 0 0.662308 -2.916451 0.715225 10 10 O 0 0.659286 -3.869129 -0.139689 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.022454 -1.058887 0.182860 2 29 0 2.352935 -1.514129 -0.656294 3 29 0 0.578898 -0.320917 -2.193601 4 29 0 -2.062138 -1.056801 -1.364226 5 29 0 0.721243 -0.968969 2.630850 6 29 0 0.834812 1.285790 0.749797 7 29 0 -1.918360 -2.704261 0.685037 8 29 0 -1.430919 0.654479 1.461313 9 6 0 0.662308 -2.916451 0.715225 10 8 0 0.659286 -3.869129 -0.139689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.560058 0.000000 3 Cu 2.560037 2.633301 0.000000 4 Cu 2.560037 4.494795 2.864342 0.000000 5 Cu 2.560043 3.710112 4.869862 4.869862 0.000000 6 Cu 2.560046 3.481571 3.363122 4.283591 2.938570 7 Cu 2.560058 4.632445 4.494795 2.633302 3.710112 8 Cu 2.560046 4.848161 4.283591 3.363122 2.938570 9 C 2.050087 2.589554 3.899362 3.899362 2.732358 10 O 2.909685 2.946413 4.100588 4.100589 4.011315 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.848161 0.000000 8 Cu 2.457304 3.481571 0.000000 9 C 4.205923 2.589553 4.205923 0.000000 10 O 5.234041 2.946413 5.234041 1.280032 0.000000 Interatomic angles: Cu2-Cu1-Cu3= 61.9023 Cu2-Cu1-Cu4=122.7738 Cu3-Cu1-Cu4= 68.0333 Cu2-Cu3-Cu4=109.6163 Cu2-Cu1-Cu5= 92.874 Cu3-Cu1-Cu5=144.0272 Cu4-Cu1-Cu5=144.0272 Cu2-Cu1-Cu6= 85.6842 Cu3-Cu1-Cu6= 82.12 Cu4-Cu1-Cu6=113.5709 Cu5-Cu1-Cu6= 70.0494 Cu2-Cu1-Cu7=129.5803 Cu3-Cu1-Cu7=122.7738 Cu4-Cu1-Cu7= 61.9023 Cu3-Cu4-Cu7=109.6163 Cu5-Cu1-Cu7= 92.874 Cu6-Cu1-Cu7=142.4847 Cu2-Cu1-Cu8=142.4847 Cu3-Cu1-Cu8=113.5709 Cu4-Cu1-Cu8= 82.12 Cu5-Cu1-Cu8= 70.0494 Cu1-Cu8-Cu6= 61.3189 Cu5-Cu6-Cu8= 65.2845 Cu7-Cu1-Cu8= 85.6842 Cu2-Cu1-C9= 67.2986 Cu3-Cu1-C9=115.0742 Cu3-Cu2-C9= 96.5891 Cu4-Cu1-C9=115.0742 Cu5-Cu1-C9= 71.7285 Cu2-C9-Cu5= 88.3534 Cu6-Cu1-C9=131.3385 Cu6-Cu5-C9= 95.6781 Cu7-Cu1-C9= 67.2986 Cu2-C9-Cu7=126.8754 Cu4-Cu7-C9= 96.5891 Cu5-C9-Cu7= 88.3534 Cu8-Cu1-C9=131.3385 Cu8-Cu5-C9= 95.6781 Cu2-Cu1-O10= 64.8188 Cu3-Cu1-O10= 96.9193 Cu3-Cu2-O10= 94.4322 Cu4-Cu1-O10= 96.9194 Cu5-Cu1-O10= 94.1208 Cu6-Cu1-O10=146.1668 Cu7-Cu1-O10= 64.8188 Cu2-O10-Cu7=103.648 Cu4-Cu7-O10= 94.4322 Cu8-Cu1-O10=146.1668 Cu1-C9-O10=120.0095 Cu2-C9-O10= 92.9145 Cu5-C9-O10=177.1553 Cu7-C9-O10= 92.9145 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.2624165 0.2613350 0.2257402 Leave Link 202 at Wed Apr 9 09:42:20 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 1990.7351914182 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 09:42:21 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= 2768 LenP2D= 11303. 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= 106244 NUsed= 110611 NTot= 110643 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:42:24 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:42:24 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= -1432.80775865193 Leave Link 401 at Wed Apr 9 09:42:26 2008, MaxMem= 1258291200 cpu: 7.6 (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. 110610 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031733. IEnd= 1081769 IEndB= 1081769 NGot=1258291200 MDV=1012632438 LenX=1012632438 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= -1679.31128403893 DIIS: error= 1.29D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 1 ErrMin= 1.29D-01 ErrMax= 1.29D-01 EMaxC= 1.00D-01 BMatC= 3.99D+00 BMatP= 3.99D+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= 0.017 Goal= None Shift= 0.000 GapD= 0.017 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=5.14D+00 MaxDP=5.79D+02 OVMax= 9.55D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.47403493883 Delta-E= 1.837249100108 Rises=F Damp=T DIIS: error= 4.50D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 4.50D-02 EMaxC= 1.00D-01 BMatC= 4.69D-01 BMatP= 3.99D+00 IDIUse=3 WtCom= 5.50D-01 WtEn= 4.50D-01 Coeff-Com: -0.152D+00 0.115D+01 Coeff-En: 0.697D+00 0.303D+00 Coeff: 0.230D+00 0.770D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.26D-01 MaxDP=7.06D+01 DE= 1.84D+00 OVMax= 8.61D-01 Cycle 3 Pass 1 IDiag 1: E= -1676.74400257560 Delta-E= 0.730032363222 Rises=F Damp=F DIIS: error= 1.26D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 1.26D-01 EMaxC= 1.00D-01 BMatC= 5.86D+00 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.519D+00 0.187D+00 0.294D+00 Coeff: 0.519D+00 0.187D+00 0.294D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.21D-01 MaxDP=8.31D+00 DE= 7.30D-01 OVMax= 8.15D-01 Cycle 4 Pass 1 IDiag 1: E= -1569.79878538337 Delta-E= 106.945217192234 Rises=F Damp=F DIIS: error= 5.40D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 5.40D-01 EMaxC= 1.00D-01 BMatC= 9.57D+01 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.604D+00 0.780D-02 0.330D+00 0.581D-01 Coeff: 0.604D+00 0.780D-02 0.330D+00 0.581D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.09D-01 MaxDP=8.16D+00 DE= 1.07D+02 OVMax= 9.42D-01 Cycle 5 Pass 1 IDiag 1: E= -1620.62057217313 Delta-E= -50.821786789756 Rises=F Damp=F DIIS: error= 3.83D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 3.83D-01 EMaxC= 1.00D-01 BMatC= 4.91D+01 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.596D+00 0.407D-02 0.311D+00 0.481D-01 0.400D-01 Coeff: 0.596D+00 0.407D-02 0.311D+00 0.481D-01 0.400D-01 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=3.68D-02 MaxDP=1.65D+00 DE=-5.08D+01 OVMax= 8.79D-01 Cycle 6 Pass 1 IDiag 1: E= -1669.96026340318 Delta-E= -49.339691230055 Rises=F Damp=F DIIS: error= 3.18D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 3.18D-01 EMaxC= 1.00D-01 BMatC= 2.23D+01 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.499D+00 0.716D-02 0.279D+00 0.000D+00 0.193D-01 0.195D+00 Coeff: 0.499D+00 0.716D-02 0.279D+00 0.000D+00 0.193D-01 0.195D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.73D-02 MaxDP=3.11D+00 DE=-4.93D+01 OVMax= 8.14D-01 Cycle 7 Pass 1 IDiag 1: E= -1621.53453521505 Delta-E= 48.425728188134 Rises=F Damp=F DIIS: error= 4.29D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1679.31128403893 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 4.29D-01 EMaxC= 1.00D-01 BMatC= 5.77D+01 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.492D+00 0.342D-02 0.279D+00 0.000D+00 0.212D-01 0.175D+00 Coeff-En: 0.291D-01 Coeff: 0.492D+00 0.342D-02 0.279D+00 0.000D+00 0.212D-01 0.175D+00 Coeff: 0.291D-01 Gap= -0.083 Goal= None Shift= 0.000 RMSDP=3.77D-02 MaxDP=1.99D+00 DE= 4.84D+01 OVMax= 9.74D-01 Cycle 8 Pass 1 IDiag 1: E= -1680.25011360270 Delta-E= -58.715578387650 Rises=F Damp=F DIIS: error= 1.12D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1680.25011360270 IErMin= 2 ErrMin= 4.50D-02 ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 3.63D+00 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.331D+00 0.000D+00 0.163D+00 0.000D+00 0.000D+00 0.113D+00 Coeff-En: 0.000D+00 0.392D+00 Coeff: 0.331D+00 0.000D+00 0.163D+00 0.000D+00 0.000D+00 0.113D+00 Coeff: 0.000D+00 0.392D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.47D-02 MaxDP=1.50D+00 DE=-5.87D+01 OVMax= 5.44D-01 Cycle 9 Pass 1 IDiag 1: E= -1681.76824789400 Delta-E= -1.518134291302 Rises=F Damp=F DIIS: error= 4.49D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1681.76824789400 IErMin= 9 ErrMin= 4.49D-02 ErrMax= 4.49D-02 EMaxC= 1.00D-01 BMatC= 9.47D-01 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.216D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.311D+00 0.668D+00 Coeff: 0.216D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.311D+00 0.668D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.55D-02 MaxDP=3.54D-01 DE=-1.52D+00 OVMax= 6.91D-01 Cycle 10 Pass 1 IDiag 1: E= -1681.84665018241 Delta-E= -0.078402288413 Rises=F Damp=F DIIS: error= 5.43D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1681.84665018241 IErMin= 9 ErrMin= 4.49D-02 ErrMax= 5.43D-02 EMaxC= 1.00D-01 BMatC= 8.21D-01 BMatP= 4.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 7 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 0.122D+00 0.477D+00 0.401D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.122D+00 0.477D+00 0.401D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=9.02D-03 MaxDP=2.26D-01 DE=-7.84D-02 OVMax= 6.18D-01 Cycle 11 Pass 1 IDiag 1: E= -1682.46628294583 Delta-E= -0.619632763419 Rises=F Damp=F DIIS: error= 2.04D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.46628294583 IErMin=11 ErrMin= 2.04D-02 ErrMax= 2.04D-02 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 4.69D-01 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.469D-01 0.622D-01 0.101D-01-0.156D-02-0.134D-02-0.876D-03 Coeff-Com: -0.250D-02-0.445D-01 0.182D+00 0.249D+00 0.594D+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 0.135D+00 0.129D+00 0.736D+00 Coeff: -0.373D-01 0.494D-01 0.805D-02-0.124D-02-0.107D-02-0.697D-03 Coeff: -0.199D-02-0.354D-01 0.173D+00 0.224D+00 0.623D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=6.82D-03 MaxDP=2.82D-01 DE=-6.20D-01 OVMax= 5.85D-01 Cycle 12 Pass 1 IDiag 1: E= -1682.49780161645 Delta-E= -0.031518670622 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.49780161645 IErMin=12 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 6.66D-02 BMatP= 1.25D-01 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: -0.343D-01 0.337D-01 0.499D-02-0.395D-03 0.262D-03 0.110D-02 Coeff-Com: -0.131D-02-0.484D-01 0.869D-01 0.145D+00 0.516D+00 0.296D+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 0.453D+00 0.547D+00 Coeff: -0.293D-01 0.287D-01 0.426D-02-0.337D-03 0.224D-03 0.936D-03 Coeff: -0.112D-02-0.413D-01 0.742D-01 0.124D+00 0.507D+00 0.333D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.31D-03 MaxDP=5.67D-02 DE=-3.15D-02 OVMax= 3.04D-01 Cycle 13 Pass 1 IDiag 1: E= -1682.59405214439 Delta-E= -0.096250527939 Rises=F Damp=F DIIS: error= 8.50D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.59405214439 IErMin=13 ErrMin= 8.50D-03 ErrMax= 8.50D-03 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 6.66D-02 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 Coeff-Com: -0.255D-01 0.275D-01-0.228D-02-0.996D-04-0.601D-04 0.168D-02 Coeff-Com: -0.323D-03-0.847D-02-0.411D-02 0.222D-01 0.196D+00 0.255D+00 Coeff-Com: 0.538D+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 0.130D-01 0.000D+00 Coeff-En: 0.987D+00 Coeff: -0.234D-01 0.251D-01-0.209D-02-0.911D-04-0.550D-04 0.154D-02 Coeff: -0.296D-03-0.775D-02-0.376D-02 0.203D-01 0.180D+00 0.234D+00 Coeff: 0.577D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=5.81D-02 DE=-9.63D-02 OVMax= 7.49D-02 Cycle 14 Pass 1 IDiag 1: E= -1682.60059726768 Delta-E= -0.006545123293 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.60059726768 IErMin=14 ErrMin= 3.08D-03 ErrMax= 3.08D-03 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 1.26D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: -0.249D-01 0.245D-01-0.244D-02-0.407D-04 0.134D-03 0.130D-02 Coeff-Com: -0.345D-04 0.438D-02-0.627D-02 0.600D-03 0.420D-01 0.126D+00 Coeff-Com: 0.341D+00 0.495D+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: 0.665D-01 0.933D+00 Coeff: -0.241D-01 0.237D-01-0.236D-02-0.394D-04 0.130D-03 0.126D-02 Coeff: -0.335D-04 0.424D-02-0.608D-02 0.582D-03 0.407D-01 0.122D+00 Coeff: 0.332D+00 0.508D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.39D-04 MaxDP=1.73D-02 DE=-6.55D-03 OVMax= 7.99D-02 Cycle 15 Pass 1 IDiag 1: E= -1682.60072545995 Delta-E= -0.000128192263 Rises=F Damp=F DIIS: error= 3.67D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.60072545995 IErMin=14 ErrMin= 3.08D-03 ErrMax= 3.67D-03 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: -0.259D-01 0.248D-01-0.259D-02-0.591D-04 0.136D-03 0.124D-02 Coeff-Com: -0.224D-04 0.458D-02 0.144D-02 0.161D-02 0.185D-01 0.491D-01 Coeff-Com: 0.149D+00 0.345D+00 0.434D+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 0.480D+00 0.520D+00 Coeff: -0.251D-01 0.240D-01-0.251D-02-0.573D-04 0.132D-03 0.121D-02 Coeff: -0.217D-04 0.444D-02 0.140D-02 0.156D-02 0.179D-01 0.476D-01 Coeff: 0.144D+00 0.349D+00 0.437D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=6.39D-03 DE=-1.28D-04 OVMax= 2.14D-02 Cycle 16 Pass 1 IDiag 1: E= -1682.60105033949 Delta-E= -0.000324879540 Rises=F Damp=F DIIS: error= 3.86D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.60105033949 IErMin=14 ErrMin= 3.08D-03 ErrMax= 3.86D-03 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 EnCoef did 10 forward-backward iterations Coeff-Com: -0.265D-01 0.253D-01-0.249D-02-0.665D-04 0.164D-03 0.133D-02 Coeff-Com: -0.280D-04 0.340D-02 0.516D-02 0.395D-02 0.202D-01 0.208D-01 Coeff-Com: 0.608D-01 0.223D+00 0.386D+00 0.278D+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 0.427D+00 0.254D+00 0.318D+00 Coeff: -0.256D-01 0.245D-01-0.241D-02-0.644D-04 0.159D-03 0.129D-02 Coeff: -0.272D-04 0.330D-02 0.500D-02 0.383D-02 0.196D-01 0.202D-01 Coeff: 0.589D-01 0.230D+00 0.382D+00 0.279D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.31D-03 DE=-3.25D-04 OVMax= 6.40D-03 Cycle 17 Pass 1 IDiag 1: E= -1682.60110067247 Delta-E= -0.000050332986 Rises=F Damp=F DIIS: error= 3.94D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.60110067247 IErMin=14 ErrMin= 3.08D-03 ErrMax= 3.94D-03 EMaxC= 1.00D-01 BMatC= 3.44D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Rare condition: small coef for last iteration: 0.222D-15 Coeff-Com: -0.270D-01 0.258D-01-0.233D-02-0.675D-04 0.168D-03 0.130D-02 Coeff-Com: -0.498D-04 0.317D-02 0.595D-02 0.445D-02 0.209D-01 0.122D-01 Coeff-Com: 0.283D-01 0.161D+00 0.274D+00-0.191D-01 0.512D+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 0.395D+00 0.000D+00 0.000D+00 0.605D+00 Coeff: -0.270D-01 0.258D-01-0.233D-02-0.675D-04 0.168D-03 0.130D-02 Coeff: -0.498D-04 0.317D-02 0.595D-02 0.445D-02 0.209D-01 0.122D-01 Coeff: 0.283D-01 0.161D+00 0.274D+00-0.191D-01 0.512D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.55D-05 MaxDP=2.48D-03 DE=-5.03D-05 OVMax= 1.28D-03 Cycle 18 Pass 1 IDiag 1: E= -1682.60040124689 Delta-E= 0.000699425588 Rises=F Damp=F DIIS: error= 4.31D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1682.60110067247 IErMin=14 ErrMin= 3.08D-03 ErrMax= 4.31D-03 EMaxC= 1.00D-01 BMatC= 4.33D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.108D-02 0.297D-02-0.917D-03 0.272D-04 0.365D-04 0.229D-03 Coeff-Com: 0.535D-04 0.855D-03 0.208D-02-0.446D-02-0.105D-01-0.128D-01 Coeff-Com: 0.112D+00 0.668D+00 0.171D+01 0.530D+01-0.906D+00-0.586D+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 0.538D+00 0.000D+00 0.000D+00 0.000D+00 0.462D+00 Coeff: -0.108D-02 0.297D-02-0.917D-03 0.272D-04 0.365D-04 0.229D-03 Coeff: 0.535D-04 0.855D-03 0.208D-02-0.446D-02-0.105D-01-0.128D-01 Coeff: 0.112D+00 0.668D+00 0.171D+01 0.530D+01-0.906D+00-0.586D+01 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.93D-04 MaxDP=3.20D-02 DE= 6.99D-04 OVMax= 2.20D-02 Cycle 19 Pass 1 IDiag 1: E= -1682.60401471997 Delta-E= -0.003613473084 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.60401471997 IErMin=19 ErrMin= 6.49D-04 ErrMax= 6.49D-04 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: 0.704D-03 0.404D-03-0.706D-04-0.449D-05 0.353D-04 0.171D-04 Coeff-Com: 0.986D-05 0.299D-03 0.101D-02-0.116D-02-0.442D-02-0.167D-01 Coeff-Com: 0.291D-01 0.243D+00 0.628D+00 0.209D+01 0.335D+00-0.296D+01 Coeff-Com: 0.659D+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: 0.100D+01 Coeff: 0.700D-03 0.401D-03-0.702D-04-0.446D-05 0.351D-04 0.170D-04 Coeff: 0.979D-05 0.297D-03 0.101D-02-0.115D-02-0.439D-02-0.166D-01 Coeff: 0.289D-01 0.241D+00 0.624D+00 0.208D+01 0.333D+00-0.295D+01 Coeff: 0.661D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=9.15D-03 DE=-3.61D-03 OVMax= 1.21D-02 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.60413143403 Delta-E= -0.000116714062 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60413143403 IErMin=20 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Matrix for removal 4 Erem= -1569.79878538337 Crem= 0.000D+00 Coeff-Com: 0.667D-04 0.179D-03 0.120D-03 0.288D-05-0.608D-05-0.193D-04 Coeff-Com: 0.159D-05 0.931D-04 0.144D-03-0.506D-03-0.497D-03-0.548D-02 Coeff-Com: -0.287D-02 0.172D-01 0.599D-01 0.211D+00 0.396D+00-0.639D+00 Coeff-Com: 0.324D+00 0.639D+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: 0.666D-04 0.178D-03 0.120D-03 0.288D-05-0.607D-05-0.192D-04 Coeff: 0.159D-05 0.929D-04 0.144D-03-0.505D-03-0.497D-03-0.547D-02 Coeff: -0.287D-02 0.172D-01 0.598D-01 0.211D+00 0.396D+00-0.638D+00 Coeff: 0.324D+00 0.639D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=9.95D-04 DE=-1.17D-04 OVMax= 2.52D-03 Cycle 21 Pass 1 IDiag 1: E= -1682.60414152946 Delta-E= -0.000010095427 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414152946 IErMin=20 ErrMin= 3.35D-05 ErrMax= 3.35D-05 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-04-0.983D-04 0.896D-05 0.130D-05 0.687D-06 0.442D-06 Coeff-Com: -0.233D-04-0.833D-05-0.109D-03 0.873D-03-0.936D-03-0.547D-02 Coeff-Com: -0.249D-01-0.490D-01-0.961D-01 0.108D+00 0.420D-01 0.984D-01 Coeff-Com: 0.267D+00 0.661D+00 Coeff: -0.260D-04-0.983D-04 0.896D-05 0.130D-05 0.687D-06 0.442D-06 Coeff: -0.233D-04-0.833D-05-0.109D-03 0.873D-03-0.936D-03-0.547D-02 Coeff: -0.249D-01-0.490D-01-0.961D-01 0.108D+00 0.420D-01 0.984D-01 Coeff: 0.267D+00 0.661D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=5.37D-04 DE=-1.01D-05 OVMax= 5.39D-04 Cycle 22 Pass 1 IDiag 1: E= -1682.60414243328 Delta-E= -0.000000903819 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414243328 IErMin=20 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 5.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-04 0.112D-04 0.275D-05-0.873D-06 0.565D-06 0.329D-05 Coeff-Com: -0.787D-04-0.248D-04 0.131D-03 0.368D-03-0.104D-02-0.863D-02 Coeff-Com: -0.248D-01-0.340D-01-0.165D-01 0.754D-01-0.266D-02 0.538D-03 Coeff-Com: 0.196D+00 0.815D+00 Coeff: -0.283D-04 0.112D-04 0.275D-05-0.873D-06 0.565D-06 0.329D-05 Coeff: -0.787D-04-0.248D-04 0.131D-03 0.368D-03-0.104D-02-0.863D-02 Coeff: -0.248D-01-0.340D-01-0.165D-01 0.754D-01-0.266D-02 0.538D-03 Coeff: 0.196D+00 0.815D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=3.27D-04 DE=-9.04D-07 OVMax= 2.84D-04 Cycle 23 Pass 1 IDiag 1: E= -1682.60414254223 Delta-E= -0.000000108957 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414254223 IErMin=20 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 9.45D-09 BMatP= 7.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.646D-05 0.888D-06-0.513D-06 0.345D-05-0.384D-04 Coeff-Com: 0.313D-05 0.167D-04 0.206D-03-0.257D-03-0.291D-02-0.790D-02 Coeff-Com: -0.547D-02-0.114D-01 0.254D-01-0.796D-02-0.249D-01 0.547D-01 Coeff-Com: 0.376D+00 0.605D+00 Coeff: -0.109D-04 0.646D-05 0.888D-06-0.513D-06 0.345D-05-0.384D-04 Coeff: 0.313D-05 0.167D-04 0.206D-03-0.257D-03-0.291D-02-0.790D-02 Coeff: -0.547D-02-0.114D-01 0.254D-01-0.796D-02-0.249D-01 0.547D-01 Coeff: 0.376D+00 0.605D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.16D-05 DE=-1.09D-07 OVMax= 1.07D-04 Cycle 24 Pass 1 IDiag 1: E= -1682.60414254905 Delta-E= -0.000000006816 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414254905 IErMin=20 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 9.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-06-0.239D-06-0.105D-06 0.278D-05-0.112D-04 0.144D-04 Coeff-Com: -0.366D-04 0.667D-04 0.871D-04 0.119D-03 0.149D-02 0.833D-02 Coeff-Com: -0.431D-02-0.463D-02-0.640D-02-0.256D-01-0.142D-01 0.659D-01 Coeff-Com: 0.583D+00 0.396D+00 Coeff: -0.632D-06-0.239D-06-0.105D-06 0.278D-05-0.112D-04 0.144D-04 Coeff: -0.366D-04 0.667D-04 0.871D-04 0.119D-03 0.149D-02 0.833D-02 Coeff: -0.431D-02-0.463D-02-0.640D-02-0.256D-01-0.142D-01 0.659D-01 Coeff: 0.583D+00 0.396D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.97D-05 DE=-6.82D-09 OVMax= 6.00D-05 Cycle 25 Pass 1 IDiag 1: E= -1682.60414255730 Delta-E= -0.000000008245 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414255730 IErMin=20 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 7.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-06 0.379D-07 0.131D-05-0.156D-05 0.359D-05-0.288D-04 Coeff-Com: 0.238D-04 0.522D-04 0.269D-03 0.137D-02 0.357D-02-0.391D-03 Coeff-Com: -0.435D-02-0.271D-03-0.357D-02-0.966D-02-0.230D-01 0.546D-01 Coeff-Com: 0.738D-01 0.908D+00 Coeff: -0.471D-06 0.379D-07 0.131D-05-0.156D-05 0.359D-05-0.288D-04 Coeff: 0.238D-04 0.522D-04 0.269D-03 0.137D-02 0.357D-02-0.391D-03 Coeff: -0.435D-02-0.271D-03-0.357D-02-0.966D-02-0.230D-01 0.546D-01 Coeff: 0.738D-01 0.908D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=1.25D-05 DE=-8.24D-09 OVMax= 1.80D-05 Cycle 26 Pass 1 IDiag 1: E= -1682.60414255807 Delta-E= -0.000000000780 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414255807 IErMin=20 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 7.46D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-06 0.668D-06-0.467D-06 0.155D-05-0.184D-04 0.128D-04 Coeff-Com: 0.231D-04 0.160D-03 0.899D-03 0.183D-02 0.310D-03-0.294D-02 Coeff-Com: 0.499D-03-0.586D-04-0.635D-02-0.216D-01-0.167D-01 0.134D-01 Coeff-Com: 0.660D+00 0.371D+00 Coeff: 0.148D-06 0.668D-06-0.467D-06 0.155D-05-0.184D-04 0.128D-04 Coeff: 0.231D-04 0.160D-03 0.899D-03 0.183D-02 0.310D-03-0.294D-02 Coeff: 0.499D-03-0.586D-04-0.635D-02-0.216D-01-0.167D-01 0.134D-01 Coeff: 0.660D+00 0.371D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.44D-08 MaxDP=2.62D-06 DE=-7.80D-10 OVMax= 3.73D-06 Cycle 27 Pass 1 IDiag 1: E= -1682.60414255817 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414255817 IErMin=20 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 7.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-06-0.246D-06 0.972D-06 0.627D-06 0.284D-05-0.286D-04 Coeff-Com: -0.105D-03-0.321D-04-0.559D-03 0.653D-03 0.427D-05 0.363D-03 Coeff-Com: 0.107D-02-0.104D-02-0.122D-02-0.196D-01-0.123D-01 0.825D-01 Coeff-Com: 0.193D+00 0.758D+00 Coeff: -0.169D-06-0.246D-06 0.972D-06 0.627D-06 0.284D-05-0.286D-04 Coeff: -0.105D-03-0.321D-04-0.559D-03 0.653D-03 0.427D-05 0.363D-03 Coeff: 0.107D-02-0.104D-02-0.122D-02-0.196D-01-0.123D-01 0.825D-01 Coeff: 0.193D+00 0.758D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=1.16D-06 DE=-9.32D-11 OVMax= 3.01D-06 Cycle 28 Pass 1 IDiag 1: E= -1682.60414255820 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 9.32D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414255820 IErMin=20 ErrMin= 9.32D-08 ErrMax= 9.32D-08 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-06-0.254D-06 0.248D-05 0.169D-06-0.102D-04-0.437D-04 Coeff-Com: -0.300D-04-0.347D-03 0.259D-03 0.149D-03 0.123D-03 0.613D-03 Coeff-Com: 0.807D-04 0.645D-03-0.115D-01-0.989D-02-0.592D-01 0.435D-01 Coeff-Com: 0.374D+00 0.661D+00 Coeff: -0.238D-06-0.254D-06 0.248D-05 0.169D-06-0.102D-04-0.437D-04 Coeff: -0.300D-04-0.347D-03 0.259D-03 0.149D-03 0.123D-03 0.613D-03 Coeff: 0.807D-04 0.645D-03-0.115D-01-0.989D-02-0.592D-01 0.435D-01 Coeff: 0.374D+00 0.661D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=5.73D-07 DE=-3.00D-11 OVMax= 1.90D-06 Cycle 29 Pass 1 IDiag 1: E= -1682.60414255820 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.60414255820 IErMin=20 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-07 0.257D-06 0.341D-06-0.351D-06-0.718D-05-0.687D-05 Coeff-Com: -0.471D-04-0.315D-05 0.598D-04-0.287D-04-0.140D-04 0.118D-03 Coeff-Com: 0.749D-03 0.191D-02 0.285D-03-0.164D-01-0.195D-01-0.409D-01 Coeff-Com: 0.129D+00 0.945D+00 Coeff: -0.630D-07 0.257D-06 0.341D-06-0.351D-06-0.718D-05-0.687D-05 Coeff: -0.471D-04-0.315D-05 0.598D-04-0.287D-04-0.140D-04 0.118D-03 Coeff: 0.749D-03 0.191D-02 0.285D-03-0.164D-01-0.195D-01-0.409D-01 Coeff: 0.129D+00 0.945D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.41D-07 DE= 3.18D-12 OVMax= 1.23D-06 Cycle 30 Pass 1 IDiag 1: E= -1682.60414255820 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.60414255820 IErMin=20 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-07 0.587D-06 0.698D-06-0.225D-05-0.108D-05-0.500D-05 Coeff-Com: -0.297D-04 0.350D-04-0.426D-04-0.974D-04 0.351D-04 0.528D-03 Coeff-Com: 0.314D-02 0.195D-02-0.424D-02-0.197D-01-0.789D-01 0.227D-01 Coeff-Com: 0.665D+00 0.410D+00 Coeff: -0.878D-07 0.587D-06 0.698D-06-0.225D-05-0.108D-05-0.500D-05 Coeff: -0.297D-04 0.350D-04-0.426D-04-0.974D-04 0.351D-04 0.528D-03 Coeff: 0.314D-02 0.195D-02-0.424D-02-0.197D-01-0.789D-01 0.227D-01 Coeff: 0.665D+00 0.410D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=8.29D-08 DE=-8.64D-12 OVMax= 2.58D-07 SCF Done: E(RB+HF-LYP) = -1682.60414256 A.U. after 30 cycles Convg = 0.3439D-08 -V/T = 2.4844 S**2 = 0.0000 KE= 1.133495177388D+03 PE=-8.094473658213D+03 EE= 3.287639146848D+03 Leave Link 502 at Wed Apr 9 09:43:39 2008, MaxMem= 1258291200 cpu: 243.0 (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 -- -19.20450 -10.30851 -4.34366 -4.28820 -4.28800 Alpha occ. eigenvalues -- -4.28718 -4.28220 -4.28220 -4.28160 -4.28158 Alpha occ. eigenvalues -- -2.85367 -2.84821 -2.84788 -2.79839 -2.79711 Alpha occ. eigenvalues -- -2.79689 -2.79545 -2.79500 -2.79440 -2.79429 Alpha occ. eigenvalues -- -2.79418 -2.79413 -2.79174 -2.79174 -2.79104 Alpha occ. eigenvalues -- -2.79094 -2.78987 -2.78981 -2.78895 -2.78869 Alpha occ. eigenvalues -- -2.78780 -2.78780 -2.78742 -2.78741 -1.07349 Alpha occ. eigenvalues -- -0.55677 -0.43274 -0.41739 -0.39574 -0.33739 Alpha occ. eigenvalues -- -0.33204 -0.32996 -0.32950 -0.32830 -0.30160 Alpha occ. eigenvalues -- -0.29084 -0.28587 -0.28349 -0.28084 -0.27789 Alpha occ. eigenvalues -- -0.27666 -0.27601 -0.27533 -0.27465 -0.27388 Alpha occ. eigenvalues -- -0.27069 -0.27041 -0.26900 -0.26838 -0.26751 Alpha occ. eigenvalues -- -0.26630 -0.26622 -0.26480 -0.26425 -0.26342 Alpha occ. eigenvalues -- -0.26225 -0.26115 -0.26077 -0.26025 -0.25894 Alpha occ. eigenvalues -- -0.25777 -0.25718 -0.25657 -0.25599 -0.25455 Alpha occ. eigenvalues -- -0.25361 -0.25288 -0.25206 -0.24943 -0.24656 Alpha occ. eigenvalues -- -0.21276 -0.21061 -0.14231 Alpha virt. eigenvalues -- -0.10760 -0.09693 -0.09531 -0.09092 -0.05882 Alpha virt. eigenvalues -- -0.05178 -0.03417 -0.02684 -0.01278 -0.01255 Alpha virt. eigenvalues -- 0.00051 0.00058 0.01380 0.01941 0.02218 Alpha virt. eigenvalues -- 0.03134 0.03237 0.03308 0.03735 0.03762 Alpha virt. eigenvalues -- 0.04230 0.04487 0.05528 0.05542 0.06495 Alpha virt. eigenvalues -- 0.06645 0.07094 0.07120 0.07742 0.07879 Alpha virt. eigenvalues -- 0.08297 0.08561 0.08566 0.09872 0.10089 Alpha virt. eigenvalues -- 0.11247 0.11474 0.12591 0.12888 0.13632 Alpha virt. eigenvalues -- 0.14028 0.15376 0.15510 0.17660 0.18730 Alpha virt. eigenvalues -- 0.18839 0.20267 0.21898 0.22311 0.25907 Alpha virt. eigenvalues -- 0.26568 0.27670 0.28080 0.31754 0.34106 Alpha virt. eigenvalues -- 0.41475 0.47133 0.52832 0.62299 0.64892 Alpha virt. eigenvalues -- 0.65682 0.68095 0.69805 0.69906 0.70462 Alpha virt. eigenvalues -- 0.72208 0.73347 0.73391 0.76921 0.77567 Alpha virt. eigenvalues -- 0.79544 0.80263 0.80442 0.82237 0.85531 Alpha virt. eigenvalues -- 0.87243 0.88060 0.88275 0.89648 0.90797 Alpha virt. eigenvalues -- 0.93863 0.95338 0.96458 0.96599 0.98655 Alpha virt. eigenvalues -- 0.99815 1.00367 1.02945 1.03286 1.05577 Alpha virt. eigenvalues -- 1.09614 1.10793 1.14610 1.15607 1.20301 Alpha virt. eigenvalues -- 1.20363 1.25063 1.27397 1.29089 1.29435 Alpha virt. eigenvalues -- 1.35062 1.36977 1.58916 1.68934 1.79512 Alpha virt. eigenvalues -- 1.94583 2.05064 2.56960 2.96940 3.19147 Alpha virt. eigenvalues -- 13.83048 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.20450 -10.30851 -4.34366 -4.28820 -4.28800 1 1 Cu 1S 0.00000 0.00040 0.99905 -0.00295 0.00000 2 2S -0.00006 0.00073 0.00387 -0.00182 0.00000 3 3S 0.00079 0.01006 0.02832 0.00752 0.00000 4 4PX 0.00000 0.00004 0.00095 0.00001 0.00018 5 4PY 0.00000 -0.00009 -0.00261 -0.00015 0.00005 6 4PZ 0.00000 0.00003 0.00073 -0.00009 -0.00006 7 5PX 0.00001 0.00155 -0.00058 0.00012 -0.00288 8 5PY 0.00049 -0.00492 0.00265 -0.00046 -0.00080 9 5PZ 0.00047 0.00056 0.00050 -0.00004 0.00090 10 6PX -0.00084 0.00000 0.00299 0.00199 -0.00679 11 6PY 0.00296 0.00174 -0.00252 -0.00460 -0.00189 12 6PZ -0.00006 0.00155 0.00728 0.00225 0.00213 13 7D 0 0.00000 -0.00003 -0.00046 -0.00001 0.00001 14 7D+1 0.00000 -0.00001 0.00012 0.00001 -0.00002 15 7D-1 0.00000 0.00000 -0.00028 -0.00003 -0.00001 16 7D+2 -0.00001 -0.00003 -0.00073 -0.00002 -0.00002 17 7D-2 0.00000 -0.00001 -0.00055 -0.00002 0.00001 18 8D 0 0.00006 -0.00009 0.00009 0.00023 -0.00015 19 8D+1 0.00001 0.00013 -0.00006 0.00002 0.00027 20 8D-1 -0.00005 -0.00022 0.00014 0.00000 0.00001 21 8D+2 0.00011 -0.00026 0.00015 0.00029 -0.00003 22 8D-2 0.00005 -0.00024 0.00014 0.00017 0.00021 23 2 Cu 1S -0.00001 -0.00031 -0.00012 -0.00026 0.00051 24 2S -0.00006 -0.00026 -0.00168 -0.00002 0.00023 25 3S -0.00002 -0.00013 -0.00395 -0.00294 0.00529 26 4PX 0.00000 0.00002 0.00008 -0.00003 0.00004 27 4PY 0.00001 0.00000 -0.00001 0.00004 -0.00005 28 4PZ 0.00000 0.00000 -0.00002 0.00001 -0.00002 29 5PX 0.00018 -0.00027 0.00151 0.00082 -0.00152 30 5PY 0.00012 -0.00088 0.00011 -0.00044 0.00088 31 5PZ -0.00001 0.00003 -0.00111 -0.00045 0.00102 32 6PX 0.00006 0.00019 0.00063 0.00058 -0.00007 33 6PY -0.00045 0.00010 0.00012 0.00058 -0.00018 34 6PZ 0.00007 -0.00027 -0.00095 -0.00043 -0.00031 35 7D 0 -0.00001 0.00003 0.00004 -0.00002 0.00002 36 7D+1 0.00000 0.00003 0.00002 -0.00001 0.00004 37 7D-1 -0.00001 0.00005 -0.00001 0.00003 -0.00004 38 7D+2 0.00000 0.00000 -0.00005 -0.00002 -0.00001 39 7D-2 0.00001 -0.00006 0.00004 -0.00002 0.00005 40 8D 0 0.00005 -0.00014 -0.00014 0.00008 -0.00013 41 8D+1 0.00002 -0.00022 0.00006 0.00009 -0.00027 42 8D-1 0.00005 -0.00032 0.00003 -0.00014 0.00019 43 8D+2 0.00002 -0.00002 0.00013 0.00011 0.00008 44 8D-2 -0.00007 0.00042 -0.00019 0.00008 -0.00025 45 3 Cu 1S 0.00001 -0.00010 -0.00005 -0.00022 0.00030 46 2S 0.00002 -0.00019 -0.00144 0.00016 0.00010 47 3S 0.00015 -0.00113 -0.00079 -0.00089 0.00423 48 4PX 0.00000 -0.00001 0.00002 -0.00001 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00001 -0.00002 50 4PZ 0.00000 0.00001 -0.00008 0.00006 -0.00005 51 5PX 0.00005 -0.00003 0.00044 0.00018 -0.00064 52 5PY -0.00016 0.00054 0.00037 -0.00027 0.00038 53 5PZ 0.00010 -0.00032 -0.00129 -0.00089 0.00156 54 6PX 0.00020 -0.00001 -0.00061 -0.00033 -0.00074 55 6PY -0.00025 -0.00034 0.00006 0.00037 -0.00012 56 6PZ -0.00006 -0.00041 -0.00081 -0.00038 0.00004 57 7D 0 0.00000 -0.00001 -0.00007 0.00004 -0.00006 58 7D+1 0.00000 0.00000 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0.00007 -0.00011 -0.00004 0.00007 67 4 Cu 1S -0.00065 -0.00053 0.00004 -0.00039 0.00057 68 2S -0.00108 -0.00054 0.00053 -0.00025 0.00064 69 3S 0.00091 0.00092 0.00611 0.00114 -0.01857 70 4PX -0.00162 -0.00031 -0.00259 -0.00098 0.00035 71 4PY 0.00008 -0.00133 -0.00190 -0.00030 0.00026 72 4PZ -0.00090 -0.00282 -0.00442 -0.00323 0.00098 73 5PX -0.00139 -0.00026 0.00203 0.00046 -0.00177 74 5PY -0.00035 0.00179 0.00209 0.00090 -0.00155 75 5PZ -0.00170 0.00140 0.00271 0.00199 -0.00236 76 6PX 0.00027 0.00116 0.00457 0.00042 0.00002 77 6PY 0.00007 -0.00162 0.00161 -0.00396 0.00733 78 6PZ -0.00230 -0.00037 -0.00359 0.00051 -0.00267 79 7D 0 0.00004 -0.00008 -0.00009 -0.00003 0.00003 80 7D+1 0.00004 0.00001 -0.00005 -0.00004 0.00001 81 7D-1 0.00003 -0.00012 -0.00011 -0.00009 0.00007 82 7D+2 0.00000 0.00005 0.00001 0.00002 -0.00001 83 7D-2 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 84 8D 0 -0.00021 0.00056 0.00059 0.00025 -0.00018 85 8D+1 -0.00022 0.00004 0.00048 0.00030 -0.00009 86 8D-1 -0.00017 0.00082 0.00075 0.00054 -0.00042 87 8D+2 0.00000 -0.00031 -0.00001 -0.00009 0.00007 88 8D-2 0.00008 0.00023 0.00021 0.00029 -0.00009 89 5 Cu 1S -0.00255 0.00030 0.00000 0.00033 -0.00002 90 2S 0.00590 0.00026 0.00000 -0.00047 -0.00001 91 3S -0.04380 0.00789 0.00001 -0.00926 -0.00009 92 4PX 0.34703 -0.00842 0.02518 -0.06152 0.69461 93 4PY -0.23168 -0.00588 0.00694 0.41460 0.19040 94 4PZ 0.89982 -0.03203 -0.00798 0.18182 -0.21858 95 5PX 0.01063 -0.00148 -0.00109 0.00031 0.01436 96 5PY -0.00736 0.00136 -0.00030 0.00551 0.00389 97 5PZ 0.02731 -0.00350 0.00034 0.00608 -0.00449 98 6PX -0.00039 -0.00050 0.00057 0.00251 -0.00195 99 6PY 0.00328 0.00175 0.00016 -0.00483 -0.00049 100 6PZ 0.00166 -0.00005 -0.00018 0.00367 0.00066 101 7D 0 0.00197 -0.00014 0.00002 0.00088 -0.00096 102 7D+1 0.00196 -0.00007 -0.00004 0.00001 0.00149 103 7D-1 -0.00217 0.00008 -0.00001 0.00076 0.00085 104 7D+2 -0.00004 -0.00010 -0.00001 0.00063 0.00119 105 7D-2 -0.00095 -0.00002 -0.00001 0.00064 -0.00091 106 8D 0 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0.00090 126 7D+2 -0.00011 -0.00205 0.00158 0.00117 0.00088 127 7D-2 -0.00017 0.00050 -0.00030 0.00020 0.00013 128 8D 0 -0.00035 -0.00056 -0.00097 -0.00044 -0.00030 129 8D+1 -0.00007 -0.00014 -0.00105 0.00034 -0.00074 130 8D-1 -0.00080 -0.00016 -0.00029 -0.00041 -0.00026 131 8D+2 -0.00056 0.00075 0.00162 -0.00042 0.00017 132 8D-2 0.00014 0.00102 0.00141 -0.00016 0.00046 133 7 Cu 1S -0.00081 -0.00078 0.00007 -0.00034 -0.00001 134 2S -0.00094 -0.00079 0.00072 -0.00042 0.00031 135 3S 0.00160 0.00470 0.00746 -0.00036 -0.00776 136 4PX 0.00226 -0.00188 -0.00189 -0.00086 0.00089 137 4PY 0.00112 -0.00266 -0.00273 -0.00109 -0.00036 138 4PZ -0.00014 -0.00010 -0.00037 0.00058 0.00038 139 5PX 0.00151 -0.00063 0.00228 0.00057 0.00160 140 5PY 0.00020 0.00261 0.00453 -0.00116 0.00106 141 5PZ 0.00142 0.00069 0.00086 0.00093 0.00003 142 6PX -0.00034 0.00352 0.00082 0.00147 -0.00176 143 6PY -0.00011 -0.00270 -0.00043 -0.00091 0.00265 144 6PZ -0.00179 -0.00193 -0.00315 0.00216 -0.00580 145 7D 0 -0.00002 0.00006 0.00010 -0.00001 0.00001 146 7D+1 -0.00012 0.00000 -0.00002 -0.00004 -0.00007 147 7D-1 -0.00009 -0.00008 -0.00008 0.00000 -0.00005 148 7D+2 -0.00005 0.00014 0.00014 -0.00006 -0.00002 149 7D-2 -0.00005 -0.00001 -0.00008 -0.00001 -0.00009 150 8D 0 0.00008 -0.00040 -0.00069 0.00004 -0.00009 151 8D+1 0.00073 0.00003 0.00009 0.00024 0.00039 152 8D-1 0.00053 0.00044 0.00047 0.00002 0.00026 153 8D+2 0.00030 -0.00094 -0.00089 0.00034 0.00015 154 8D-2 0.00025 0.00008 0.00057 0.00008 0.00052 155 8 Cu 1S 0.00042 0.00104 0.00219 -0.00062 0.00061 156 2S 0.00019 0.00314 0.00063 -0.00013 -0.00032 157 3S 0.00868 -0.01612 -0.01124 -0.00065 0.00208 158 4PX 0.04711 0.15710 0.32995 0.16697 -0.08988 159 4PY 0.02497 0.65807 0.59390 -0.20202 0.16756 160 4PZ -0.04510 0.19408 0.19084 0.57046 -0.41774 161 5PX 0.00501 0.00274 0.00364 0.00433 -0.00097 162 5PY -0.00362 0.01508 0.01472 -0.00449 0.00335 163 5PZ 0.00139 0.00391 0.00706 0.01135 -0.00982 164 6PX -0.00049 -0.00762 -0.00735 -0.00160 0.01242 165 6PY -0.00134 -0.00329 -0.01241 0.00141 0.00464 166 6PZ -0.00216 0.00048 -0.00339 -0.00369 0.00751 167 7D 0 0.00004 0.00038 0.00052 0.00140 -0.00105 168 7D+1 0.00020 -0.00021 -0.00028 -0.00145 0.00107 169 7D-1 0.00006 0.00110 0.00096 0.00013 -0.00002 170 7D+2 -0.00016 -0.00102 -0.00104 -0.00034 0.00026 171 7D-2 0.00004 -0.00184 -0.00136 0.00081 -0.00055 172 8D 0 -0.00052 -0.00013 0.00083 -0.00018 0.00069 173 8D+1 0.00013 -0.00093 0.00134 -0.00013 0.00014 174 8D-1 -0.00038 -0.00008 0.00016 -0.00041 -0.00010 175 8D+2 0.00013 0.00103 -0.00190 -0.00033 -0.00067 176 8D-2 -0.00080 0.00008 -0.00079 -0.00059 -0.00008 177 9 C 1S 0.00002 0.00004 0.00000 0.00002 0.00000 178 2S 0.00074 0.00039 0.00000 0.00081 0.00000 179 3S -0.00188 -0.00271 0.00000 -0.00028 -0.00002 180 4PX -0.00002 0.00004 -0.00008 -0.00012 -0.00015 181 4PY 0.00038 -0.00022 -0.00002 0.00045 -0.00004 182 4PZ 0.00029 -0.00005 0.00003 0.00001 0.00005 183 5PX 0.00046 0.00011 0.00099 0.00151 0.00046 184 5PY 0.00292 -0.00145 0.00028 -0.00315 0.00011 185 5PZ 0.00405 -0.00093 -0.00031 0.00200 -0.00014 186 10 O 1S -0.00002 0.00001 0.00000 0.00001 0.00000 187 2S -0.00039 0.00019 0.00000 0.00040 0.00000 188 3S 0.00239 -0.00079 0.00000 -0.00108 0.00000 189 4PX -0.00003 -0.00003 0.00000 0.00003 -0.00011 190 4PY 0.00013 0.00002 0.00000 0.00006 -0.00003 191 4PZ 0.00000 -0.00007 0.00000 0.00016 0.00003 192 5PX 0.00013 0.00016 -0.00007 -0.00029 0.00049 193 5PY 0.00010 -0.00030 -0.00002 -0.00016 0.00014 194 5PZ 0.00049 0.00026 0.00002 -0.00105 -0.00015 21 22 23 24 25 O O O O O EIGENVALUES -- -2.79418 -2.79413 -2.79174 -2.79174 -2.79104 1 1 Cu 1S 0.00012 0.00000 0.00088 -0.00032 0.00016 2 2S -0.00045 -0.00001 -0.00142 0.00051 0.00228 3 3S 0.00406 0.00005 0.06015 -0.02167 -0.05269 4 4PX 0.00141 -0.00079 0.00537 0.01222 0.00431 5 4PY -0.00146 -0.00024 -0.00429 0.00549 -0.00266 6 4PZ 0.00316 0.00029 -0.00358 -0.00315 0.01119 7 5PX -0.00323 0.00273 -0.00016 -0.00272 -0.00154 8 5PY 0.00542 0.00082 -0.00494 0.00101 0.00554 9 5PZ 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-0.00022 89 5 Cu 1S 0.00324 0.00003 -0.00191 0.00069 0.00153 90 2S 0.00143 0.00001 -0.00230 0.00083 0.00252 91 3S 0.01166 0.00011 0.00140 -0.00050 0.00246 92 4PX -0.15712 0.60098 0.00045 -0.00167 0.00091 93 4PY 0.83673 0.17642 0.00013 -0.00047 0.00042 94 4PZ 0.25105 -0.18656 0.00335 -0.00073 0.00318 95 5PX -0.00584 0.01587 0.00087 0.00248 -0.00106 96 5PY 0.02255 0.00466 -0.00083 0.00108 -0.00111 97 5PZ 0.00172 -0.00498 -0.00131 -0.00041 -0.00430 98 6PX 0.00184 -0.01224 -0.00279 -0.00527 -0.00207 99 6PY -0.01360 -0.00355 0.00397 -0.00317 0.00471 100 6PZ -0.00661 0.00379 0.00214 0.00120 -0.00261 101 7D 0 0.00163 -0.00081 -0.00006 -0.00009 -0.00002 102 7D+1 -0.00011 0.00127 0.00009 0.00017 0.00001 103 7D-1 0.00167 0.00080 -0.00009 0.00006 -0.00003 104 7D+2 0.00124 0.00112 -0.00003 0.00001 -0.00003 105 7D-2 0.00134 -0.00090 -0.00002 0.00013 -0.00003 106 8D 0 0.00004 0.00023 0.00046 0.00056 0.00019 107 8D+1 0.00026 -0.00032 -0.00054 -0.00106 -0.00002 108 8D-1 -0.00085 -0.00034 0.00052 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0.02519 -0.00090 37 7D-1 -0.01198 0.00549 -0.03006 0.01382 0.01979 38 7D+2 0.00940 -0.02475 -0.00396 0.00407 0.05817 39 7D-2 0.01301 -0.02023 0.04293 0.01355 -0.06636 40 8D 0 -0.00047 0.00188 -0.00744 -0.01166 -0.01370 41 8D+1 -0.00631 0.00906 -0.01358 0.01061 0.00106 42 8D-1 -0.00490 0.00183 -0.01472 0.00733 0.00636 43 8D+2 0.00294 -0.00983 -0.00254 0.00125 0.02149 44 8D-2 0.00475 -0.00677 0.02054 0.00686 -0.02194 45 3 Cu 1S 0.00108 0.00009 -0.00153 -0.00221 -0.00234 46 2S 0.00787 -0.02351 0.00451 -0.00916 0.07614 47 3S 0.07626 0.00618 -0.05075 -0.15555 0.02158 48 4PX 0.00000 -0.00077 -0.00143 -0.00073 0.00018 49 4PY 0.00120 -0.00241 0.00133 0.00146 0.00700 50 4PZ -0.00203 0.00519 -0.00101 0.00205 -0.01283 51 5PX -0.00091 0.00572 0.00503 0.00397 0.00152 52 5PY -0.00843 -0.00636 0.00609 0.00127 -0.02257 53 5PZ 0.01758 -0.00630 -0.00945 -0.03719 0.01967 54 6PX -0.00501 0.00040 -0.00493 0.01986 -0.00309 55 6PY -0.01714 -0.00922 0.00627 -0.00576 0.00304 56 6PZ 0.00251 -0.00802 -0.00116 -0.00937 -0.00504 57 7D 0 0.00252 -0.00900 -0.00225 -0.01087 0.04575 58 7D+1 -0.00063 0.00403 0.00485 0.00728 0.01243 59 7D-1 -0.00234 0.00876 -0.00594 -0.00333 -0.06935 60 7D+2 -0.00041 0.00241 -0.00205 -0.00736 -0.01007 61 7D-2 -0.00007 0.00009 -0.00372 -0.00031 0.01096 62 8D 0 0.00127 -0.00241 -0.00127 -0.00570 0.01508 63 8D+1 -0.00094 0.00247 0.00127 0.00454 0.00567 64 8D-1 -0.00069 0.00082 -0.00128 -0.00050 -0.02785 65 8D+2 -0.00036 0.00039 -0.00006 -0.00310 -0.00520 66 8D-2 -0.00044 0.00035 -0.00084 0.00013 0.00541 67 4 Cu 1S 0.00108 0.00009 0.00153 -0.00221 -0.00234 68 2S 0.00787 -0.02351 -0.00451 -0.00916 0.07614 69 3S 0.07626 0.00621 0.05076 -0.15559 0.02157 70 4PX -0.00165 0.00445 0.00017 0.00091 -0.01029 71 4PY 0.00075 -0.00095 -0.00168 0.00191 0.00409 72 4PZ -0.00151 0.00355 0.00141 0.00154 -0.00954 73 5PX 0.01402 -0.00435 0.01146 -0.02325 0.02013 74 5PY -0.00428 -0.00917 -0.00149 -0.00631 -0.01738 75 5PZ 0.01289 -0.00313 0.00427 -0.02865 0.01383 76 6PX 0.01297 -0.00020 0.00014 -0.01618 -0.00196 77 6PY -0.01213 -0.00939 -0.00760 -0.01579 0.00337 78 6PZ -0.00314 -0.00783 0.00267 0.00195 -0.00541 79 7D 0 0.00027 0.00069 -0.00027 -0.00269 0.01857 80 7D+1 0.00301 -0.01165 -0.00065 -0.00714 0.05250 81 7D-1 -0.00088 0.00244 0.00711 -0.00441 -0.03760 82 7D+2 0.00145 -0.00560 0.00329 -0.00656 0.03728 83 7D-2 -0.00062 0.00252 0.00448 -0.01076 -0.03710 84 8D 0 -0.00033 0.00091 0.00011 -0.00038 0.00608 85 8D+1 0.00174 -0.00309 0.00064 -0.00469 0.01834 86 8D-1 0.00002 -0.00069 0.00194 -0.00179 -0.01517 87 8D+2 0.00037 -0.00119 0.00083 -0.00362 0.01431 88 8D-2 0.00014 -0.00074 0.00085 -0.00496 -0.01684 89 5 Cu 1S -0.00338 0.00251 0.00000 0.00443 -0.00380 90 2S 0.02156 -0.04410 0.00000 -0.06694 0.10548 91 3S -0.07180 -0.05677 0.00001 0.12648 -0.01153 92 4PX 0.00085 -0.00223 -0.00206 -0.00157 0.00812 93 4PY 0.00642 -0.00455 -0.00057 -0.01009 -0.00867 94 4PZ 0.00841 -0.01114 0.00065 -0.01395 0.01817 95 5PX 0.00311 0.00210 -0.00439 -0.00702 -0.00807 96 5PY 0.00211 0.02189 -0.00122 0.02604 0.01193 97 5PZ 0.01176 0.02613 0.00138 0.00076 -0.01511 98 6PX 0.00482 0.00401 -0.00774 0.01337 0.00613 99 6PY -0.02338 -0.01813 -0.00215 -0.06811 -0.00418 100 6PZ -0.00540 -0.00331 0.00243 -0.01787 0.01581 101 7D 0 0.00811 -0.02478 0.00770 -0.02398 0.08374 102 7D+1 0.00196 -0.00854 -0.01377 -0.00546 0.08322 103 7D-1 0.01702 -0.02757 -0.00034 -0.05969 -0.10690 104 7D+2 -0.00706 0.00723 0.00195 0.02791 0.01142 105 7D-2 0.00134 -0.00421 -0.01183 -0.00294 -0.03738 106 8D 0 0.00084 -0.00935 0.00246 -0.00524 0.02784 107 8D+1 0.00020 -0.00299 -0.00448 0.00023 0.02872 108 8D-1 0.00189 -0.01328 0.00019 -0.02684 -0.03833 109 8D+2 -0.00082 0.00457 0.00115 0.01423 0.00357 110 8D-2 0.00013 -0.00148 -0.00465 -0.00056 -0.01361 111 6 Cu 1S 0.00213 0.00077 -0.00085 0.00197 -0.00509 112 2S 0.00836 -0.02248 -0.00035 -0.00908 0.12180 113 3S 0.01033 -0.06155 -0.02125 -0.00595 -0.01282 114 4PX 0.00076 -0.00280 -0.00053 -0.00036 0.01032 115 4PY 0.00209 -0.00560 -0.00009 -0.00207 0.02216 116 4PZ 0.00014 -0.00070 -0.00022 0.00053 -0.00389 117 5PX -0.00422 0.00852 -0.00051 0.00204 -0.00561 118 5PY -0.01464 0.01408 0.00410 -0.01131 -0.02533 119 5PZ -0.00264 0.00749 0.00225 -0.00073 0.01809 120 6PX 0.00009 0.00417 -0.00756 0.01233 0.00935 121 6PY -0.00871 0.00377 0.00222 -0.00876 0.01873 122 6PZ -0.00211 -0.00120 0.00745 0.03661 -0.00940 123 7D 0 -0.00186 0.00801 -0.00016 -0.00048 -0.07934 124 7D+1 0.00064 -0.00271 -0.00128 -0.00059 -0.04503 125 7D-1 0.00115 -0.00526 -0.00262 0.00157 -0.03633 126 7D+2 -0.00239 0.00826 0.00185 0.00366 -0.08678 127 7D-2 0.00222 -0.01158 -0.00367 0.00260 0.09250 128 8D 0 -0.00040 0.00151 -0.00039 -0.00192 -0.02824 129 8D+1 0.00065 -0.00177 -0.00051 -0.00166 -0.01812 130 8D-1 0.00011 -0.00199 -0.00120 -0.00035 -0.01591 131 8D+2 -0.00022 0.00082 0.00088 -0.00086 -0.03008 132 8D-2 0.00043 -0.00477 -0.00029 0.00054 0.03210 133 7 Cu 1S -0.00232 0.00394 0.00183 0.00221 -0.00233 134 2S 0.02891 -0.04831 -0.06924 -0.01401 0.07223 135 3S 0.00713 0.02203 -0.01642 0.07532 0.01595 136 4PX -0.01272 0.01373 0.01801 0.00395 -0.00677 137 4PY -0.00204 0.00438 -0.00285 0.00160 -0.01247 138 4PZ -0.00031 -0.00341 -0.00201 0.00516 0.00518 139 5PX 0.01184 -0.01041 -0.04804 0.00274 0.01358 140 5PY -0.00271 -0.00667 0.01300 0.00335 0.01908 141 5PZ 0.00328 0.00604 0.01250 -0.01857 -0.01027 142 6PX -0.00259 0.00971 0.00851 0.02479 -0.00186 143 6PY -0.00832 -0.00901 -0.00955 0.00106 -0.00919 144 6PZ -0.01426 -0.00874 0.00456 0.02633 0.00194 145 7D 0 -0.01354 0.01826 0.03386 0.01126 -0.01176 146 7D+1 0.00130 0.01163 0.00604 -0.03776 -0.02766 147 7D-1 -0.00163 -0.00107 -0.00308 0.00061 -0.04102 148 7D+2 0.02352 -0.03321 -0.04833 -0.00710 -0.04166 149 7D-2 0.00391 -0.01695 0.02167 -0.00928 0.07182 150 8D 0 -0.00484 0.00520 0.01537 0.00468 -0.00333 151 8D+1 0.00048 0.00358 0.00362 -0.01727 -0.01156 152 8D-1 -0.00102 0.00001 -0.00076 0.00183 -0.01537 153 8D+2 0.00838 -0.01196 -0.02230 -0.00308 -0.01362 154 8D-2 0.00063 -0.00697 0.01172 -0.00421 0.02462 155 8 Cu 1S 0.00213 0.00077 0.00085 0.00197 -0.00509 156 2S 0.00836 -0.02248 0.00035 -0.00908 0.12178 157 3S 0.01033 -0.06152 0.02124 -0.00598 -0.01291 158 4PX -0.00145 0.00424 -0.00029 0.00152 -0.01980 159 4PY 0.00147 -0.00364 -0.00014 -0.00154 0.01376 160 4PZ 0.00083 -0.00291 0.00048 -0.00006 0.00557 161 5PX 0.00848 -0.00863 0.00038 0.00354 0.02557 162 5PY -0.01110 0.00930 -0.00412 -0.01089 -0.01662 163 5PZ -0.00663 0.01287 -0.00221 -0.00120 0.00831 164 6PX 0.00294 -0.00535 -0.00822 0.01508 -0.02045 165 6PY -0.00792 0.00112 -0.00661 -0.00798 0.01042 166 6PZ -0.00301 0.00179 -0.00249 0.03575 -0.00004 167 7D 0 -0.00050 0.00139 0.00172 0.00081 -0.09227 168 7D+1 -0.00205 0.01026 -0.00183 -0.00272 -0.04293 169 7D-1 0.00204 -0.00905 0.00373 0.00087 0.03959 170 7D+2 -0.00036 -0.00066 0.00064 0.00286 0.04373 171 7D-2 -0.00266 0.01058 -0.00219 0.00248 -0.10903 172 8D 0 0.00031 -0.00144 0.00070 -0.00251 -0.03502 173 8D+1 -0.00062 0.00377 -0.00007 -0.00081 -0.01367 174 8D-1 0.00004 -0.00279 0.00127 0.00039 0.01190 175 8D+2 -0.00010 -0.00158 -0.00066 0.00026 0.01705 176 8D-2 -0.00057 0.00250 -0.00042 -0.00066 -0.03831 177 9 C 1S -0.17297 0.01889 0.00000 0.06133 0.00354 178 2S 0.39411 -0.00904 0.00001 -0.12382 -0.00555 179 3S 0.35822 -0.11679 0.00001 -0.18425 -0.03694 180 4PX -0.03230 0.11375 0.35737 -0.09737 0.01797 181 4PY 0.04478 -0.41588 0.09959 -0.08414 -0.02996 182 4PZ -0.06313 -0.00680 -0.11222 -0.38475 0.03059 183 5PX -0.01033 0.02859 0.06505 -0.02353 0.00633 184 5PY 0.06767 -0.03161 0.01812 0.03910 -0.02701 185 5PZ 0.02715 0.06299 -0.02042 -0.04024 -0.00380 186 10 O 1S 0.12059 0.03689 0.00000 0.01719 0.00289 187 2S -0.26997 -0.08019 0.00000 -0.03557 -0.00723 188 3S -0.35496 -0.11660 0.00000 -0.05998 -0.01291 189 4PX -0.01651 0.13701 0.51972 -0.17294 0.01977 190 4PY 0.28258 0.06032 0.14480 0.48142 -0.03815 191 4PZ 0.19816 0.48978 -0.16322 -0.12360 0.02898 192 5PX -0.00273 0.05061 0.21539 -0.07554 0.00661 193 5PY 0.06787 0.00226 0.06001 0.17991 -0.01056 194 5PZ 0.05154 0.16316 -0.06764 -0.08094 0.01160 41 42 43 44 45 O O O O O EIGENVALUES -- -0.33204 -0.32996 -0.32950 -0.32830 -0.30160 1 1 Cu 1S -0.00160 0.00000 -0.00119 0.00000 -0.00062 2 2S 0.05742 -0.00004 0.00810 0.00006 -0.13441 3 3S -0.03554 -0.00004 -0.00718 -0.00001 -0.12528 4 4PX 0.00134 0.00388 0.00081 0.00384 -0.01727 5 4PY 0.00930 0.00109 0.00069 0.00108 0.04575 6 4PZ 0.01253 -0.00121 0.00322 -0.00120 -0.01443 7 5PX -0.01433 -0.01346 -0.00877 -0.00297 0.06476 8 5PY 0.00672 -0.00376 0.00836 -0.00082 -0.17749 9 5PZ -0.03965 0.00416 -0.02060 0.00091 0.04877 10 6PX -0.04056 -0.08263 -0.04507 -0.07894 0.00468 11 6PY 0.10674 -0.02291 0.04644 -0.02193 -0.07991 12 6PZ -0.03454 0.02566 -0.10296 0.02484 -0.05605 13 7D 0 -0.07198 -0.23647 0.64059 -0.29014 0.10608 14 7D+1 -0.15516 0.44599 0.40241 0.44516 -0.09247 15 7D-1 -0.36889 -0.05886 -0.14341 0.27333 0.35540 16 7D+2 0.57981 -0.18284 0.08856 0.38963 0.08356 17 7D-2 0.24014 0.56832 -0.03564 -0.32044 0.18023 18 8D 0 -0.02137 -0.07569 0.20822 -0.09358 0.03396 19 8D+1 -0.05036 0.14299 0.12854 0.14340 -0.02861 20 8D-1 -0.11667 -0.01962 -0.04331 0.08878 0.10917 21 8D+2 0.18859 -0.05991 0.03154 0.12678 0.02821 22 8D-2 0.07923 0.18423 -0.00858 -0.10520 0.05692 23 2 Cu 1S -0.00047 0.00052 -0.00040 0.00095 -0.00007 24 2S 0.06415 -0.02791 -0.02271 0.00100 -0.00861 25 3S 0.09529 -0.00180 -0.03853 0.08237 -0.03640 26 4PX 0.01262 -0.00985 -0.00517 0.00074 -0.00066 27 4PY -0.00697 0.00077 0.00158 0.00097 0.00674 28 4PZ -0.00274 -0.00147 0.00257 -0.00712 -0.00331 29 5PX -0.04287 0.02544 0.02255 -0.01484 0.00665 30 5PY 0.02317 0.00058 -0.00697 0.00795 -0.00489 31 5PZ 0.01567 0.00186 -0.00446 0.01659 0.00176 32 6PX -0.00282 -0.00611 0.00299 -0.00903 0.00762 33 6PY -0.01490 -0.01700 -0.00885 0.01167 0.01372 34 6PZ 0.00445 0.02160 0.02334 -0.02421 0.00497 35 7D 0 -0.03893 0.04777 0.03073 0.04793 0.03605 36 7D+1 -0.03869 -0.00216 0.04030 -0.09794 -0.02573 37 7D-1 0.01948 0.01851 -0.00111 0.01932 -0.03453 38 7D+2 0.05725 -0.11770 -0.03577 0.03162 0.00629 39 7D-2 -0.08971 0.00308 0.02553 0.03090 0.10323 40 8D 0 -0.01389 0.01724 0.01091 0.02058 0.01228 41 8D+1 -0.01435 -0.00225 0.01361 -0.03537 -0.00784 42 8D-1 0.00749 0.00815 0.00074 0.00649 -0.01093 43 8D+2 0.01779 -0.04230 -0.01216 0.01128 0.00159 44 8D-2 -0.03328 -0.00181 0.00927 0.01205 0.03294 45 3 Cu 1S -0.00189 0.00093 0.00003 -0.00110 0.00408 46 2S 0.04683 -0.02266 0.03991 -0.05411 -0.09005 47 3S -0.03968 -0.02959 0.01442 -0.10199 0.00951 48 4PX -0.00170 0.00102 0.00791 0.00108 -0.00656 49 4PY 0.00250 -0.00485 0.00444 -0.00225 0.00137 50 4PZ -0.00996 0.00505 -0.00607 0.01212 0.01442 51 5PX 0.00255 0.00822 -0.01137 0.00570 0.00704 52 5PY 0.00767 0.01039 -0.01427 0.01248 -0.00686 53 5PZ 0.00713 -0.01886 0.01672 -0.04944 -0.00591 54 6PX 0.00121 0.05422 0.02993 -0.00124 -0.00024 55 6PY -0.00464 -0.01824 -0.00128 0.00363 0.00475 56 6PZ -0.01194 0.00254 0.00290 -0.00381 0.01884 57 7D 0 0.07611 -0.02729 0.01515 -0.11749 -0.13966 58 7D+1 0.02834 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-0.01764 0.01446 0.00000 -0.00228 -0.00111 179 3S -0.02203 0.02863 0.00000 -0.00718 -0.00409 180 4PX 0.00036 0.00732 -0.01138 0.00156 -0.00417 181 4PY -0.01800 0.00837 -0.00317 -0.00453 0.00151 182 4PZ -0.01483 0.03072 0.00357 0.00096 -0.01195 183 5PX -0.00445 0.00256 0.00852 0.00892 -0.00333 184 5PY 0.00176 0.00654 0.00237 -0.01004 -0.00460 185 5PZ -0.01262 0.01395 -0.00268 0.01951 -0.01467 186 10 O 1S 0.00017 0.00236 0.00000 0.00136 -0.00171 187 2S -0.00013 -0.00709 0.00000 -0.00473 0.00594 188 3S -0.00239 -0.00538 0.00000 0.00085 0.00150 189 4PX 0.02315 0.00794 0.04942 0.00766 -0.02286 190 4PY -0.02886 -0.03145 0.01377 -0.01333 0.04937 191 4PZ 0.04810 -0.00260 -0.01552 0.01249 -0.02894 192 5PX 0.01238 0.00451 0.02730 0.00167 -0.01176 193 5PY -0.01694 -0.01399 0.00761 -0.00278 0.02253 194 5PZ 0.02439 0.00197 -0.00857 0.00283 -0.01743 51 52 53 54 55 O O O O O EIGENVALUES -- -0.27666 -0.27601 -0.27533 -0.27465 -0.27388 1 1 Cu 1S 0.00039 0.00000 0.00287 0.00000 0.00015 2 2S -0.02847 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-0.01295 0.00733 0.03142 23 2 Cu 1S 0.00038 0.00093 -0.00127 0.00216 0.00020 24 2S -0.01553 0.02749 -0.02619 -0.00548 -0.00723 25 3S -0.02295 0.08182 -0.08155 0.14451 -0.03908 26 4PX 0.00039 0.00189 -0.00122 -0.00134 -0.00090 27 4PY 0.00390 -0.00167 0.00133 0.00126 0.00048 28 4PZ 0.00072 0.00431 -0.00102 0.00377 0.00164 29 5PX 0.00615 -0.01959 0.01281 -0.02631 0.00803 30 5PY -0.02269 0.01424 -0.00244 -0.00687 -0.00431 31 5PZ -0.01115 -0.00039 0.00175 0.00324 -0.00690 32 6PX 0.01437 -0.00536 0.02318 0.00438 -0.00440 33 6PY -0.01352 -0.00719 0.02258 -0.00579 0.01300 34 6PZ 0.01818 0.01935 -0.00701 0.01058 -0.02645 35 7D 0 0.01937 0.09877 -0.11532 0.08552 0.04586 36 7D+1 0.09809 0.25875 0.02375 0.24571 -0.08496 37 7D-1 -0.02864 -0.19589 0.05456 -0.05594 -0.11493 38 7D+2 0.18516 -0.03404 0.02090 -0.02758 -0.05376 39 7D-2 0.01535 -0.09691 -0.02060 0.05577 0.01502 40 8D 0 0.00758 0.03334 -0.04126 0.02922 0.01570 41 8D+1 0.03482 0.08608 0.00908 0.08203 -0.02894 42 8D-1 -0.01053 -0.06478 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0.06853 -0.05359 -0.06056 63 8D+1 0.02336 0.06581 0.05228 0.00561 -0.01945 64 8D-1 -0.04977 -0.02473 0.01045 -0.03383 0.00314 65 8D+2 -0.05855 0.02820 -0.08102 -0.00215 0.07899 66 8D-2 -0.06384 -0.05703 -0.01381 -0.03956 0.05145 67 4 Cu 1S -0.00163 -0.00167 -0.00073 -0.00078 -0.00007 68 2S -0.04328 -0.02510 -0.05143 -0.00356 0.01861 69 3S -0.10035 -0.07827 -0.01505 -0.08600 0.09084 70 4PX 0.00304 -0.00117 0.00488 -0.00060 -0.00220 71 4PY 0.00189 -0.00518 0.00039 -0.00293 -0.00039 72 4PZ 0.00137 0.00511 0.00016 0.00028 0.00076 73 5PX -0.02121 -0.00973 -0.01262 -0.01496 0.01446 74 5PY -0.00494 0.01264 -0.00152 0.01419 0.00055 75 5PZ -0.01391 -0.03354 0.01111 -0.00941 0.01048 76 6PX -0.00279 -0.00434 0.00497 0.00135 0.00082 77 6PY 0.00939 -0.01202 0.01932 -0.00305 0.01040 78 6PZ -0.00214 0.00477 -0.01478 0.00301 0.00659 79 7D 0 -0.01863 -0.04707 0.16862 0.10790 -0.06888 80 7D+1 0.17237 0.12344 0.18266 0.05522 -0.24624 81 7D-1 -0.12873 0.25362 0.08839 0.15537 -0.04052 82 7D+2 -0.16016 0.16232 -0.14091 0.09386 0.17811 83 7D-2 -0.13655 -0.00618 -0.17414 0.02379 0.11608 84 8D 0 -0.00845 -0.01586 0.05896 0.03793 -0.02175 85 8D+1 0.05845 0.04001 0.06330 0.01792 -0.08414 86 8D-1 -0.04445 0.08364 0.03124 0.05333 -0.01432 87 8D+2 -0.05597 0.05352 -0.04692 0.03096 0.06064 88 8D-2 -0.04535 -0.00242 -0.06008 0.00884 0.03888 89 5 Cu 1S -0.00059 0.00000 -0.00138 0.00000 0.00057 90 2S -0.00699 -0.00003 -0.04567 -0.00002 -0.04019 91 3S 0.10917 -0.00023 -0.16509 -0.00007 -0.10193 92 4PX -0.00045 0.00044 -0.00124 -0.00024 -0.00121 93 4PY 0.00136 0.00012 0.00022 -0.00006 0.00134 94 4PZ -0.00023 -0.00014 -0.00374 0.00007 -0.00265 95 5PX -0.01014 0.00881 0.01656 0.00676 0.00328 96 5PY 0.01490 0.00246 0.00859 0.00184 0.01377 97 5PZ -0.01912 -0.00270 0.06039 -0.00206 0.02260 98 6PX 0.00487 0.01516 0.00471 0.02061 -0.00606 99 6PY -0.02551 0.00426 0.02445 0.00573 0.03077 100 6PZ -0.00723 -0.00472 0.03685 -0.00643 0.00791 101 7D 0 -0.00457 -0.14242 0.31175 0.05326 0.06674 102 7D+1 0.00787 0.21471 0.13531 -0.05135 -0.01243 103 7D-1 0.06081 0.15168 0.23360 -0.15688 0.33944 104 7D+2 -0.07562 0.22154 -0.06361 -0.26048 -0.15698 105 7D-2 -0.02611 -0.20727 0.02790 0.37231 0.02253 106 8D 0 -0.00040 -0.04751 0.10349 0.01887 0.02159 107 8D+1 0.00452 0.07156 0.04578 -0.01881 -0.00352 108 8D-1 0.01767 0.05084 0.07669 -0.05346 0.11174 109 8D+2 -0.02598 0.07434 -0.02250 -0.08853 -0.05367 110 8D-2 -0.01024 -0.06986 0.00805 0.12567 0.00617 111 6 Cu 1S 0.00050 0.00021 -0.00062 0.00157 0.00062 112 2S -0.06169 -0.03085 -0.02955 0.00650 -0.05661 113 3S -0.03554 -0.09539 0.02071 0.17819 -0.05174 114 4PX -0.00540 -0.00048 -0.00107 -0.00007 -0.00570 115 4PY -0.00368 -0.00433 -0.00246 0.00023 -0.00408 116 4PZ 0.00124 0.00080 0.00084 -0.00320 0.00128 117 5PX 0.00980 0.01655 0.00588 -0.02130 0.01815 118 5PY 0.00601 0.02845 0.00774 -0.03407 0.02426 119 5PZ -0.01236 -0.00851 0.00277 0.02217 0.00629 120 6PX 0.02519 0.02160 -0.00380 0.02307 -0.00028 121 6PY 0.00383 0.00794 0.01036 -0.04152 0.01047 122 6PZ 0.01323 -0.00124 0.00413 -0.05282 -0.00919 123 7D 0 -0.03936 -0.00608 0.06197 0.02059 0.05699 124 7D+1 0.22243 -0.05548 -0.24002 0.08478 -0.04219 125 7D-1 -0.24346 0.11712 0.21725 -0.33689 0.09265 126 7D+2 0.01882 0.08512 -0.09263 0.01828 -0.06746 127 7D-2 0.29642 0.08071 0.09231 -0.04941 0.33722 128 8D 0 -0.01395 -0.00255 0.02233 0.00600 0.01915 129 8D+1 0.07628 -0.01924 -0.08171 0.02834 -0.01442 130 8D-1 -0.08142 0.03941 0.07439 -0.11393 0.02984 131 8D+2 0.00545 0.02914 -0.03205 0.00502 -0.02226 132 8D-2 0.10243 0.02674 0.03102 -0.01669 0.11324 133 7 Cu 1S 0.00038 -0.00093 -0.00126 -0.00217 0.00020 134 2S -0.01556 -0.02749 -0.02616 0.00543 -0.00723 135 3S -0.02318 -0.08189 -0.08097 -0.14464 -0.03942 136 4PX -0.00174 -0.00177 -0.00032 -0.00236 0.00128 137 4PY 0.00330 0.00169 0.00158 -0.00228 0.00108 138 4PZ 0.00138 -0.00435 -0.00129 -0.00261 0.00095 139 5PX 0.00047 -0.00678 -0.00678 -0.02341 -0.00733 140 5PY -0.02429 -0.02154 -0.00786 -0.00699 -0.00859 141 5PZ -0.00935 0.00870 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161 5PX -0.01625 0.02966 -0.00624 -0.04285 -0.02094 162 5PY -0.00129 -0.01557 0.00432 0.01616 0.01341 163 5PZ -0.00416 -0.00597 0.00660 -0.00204 0.01853 164 6PX -0.01234 0.01958 -0.00014 0.02473 -0.00962 165 6PY -0.00661 0.00356 0.01126 0.05483 0.00795 166 6PZ 0.02502 -0.01172 0.00286 0.03786 -0.00614 167 7D 0 0.14280 -0.01024 -0.11311 -0.00186 0.04923 168 7D+1 -0.13141 0.08024 0.04602 -0.10845 -0.07304 169 7D-1 -0.15059 -0.10154 0.32160 0.29991 0.25352 170 7D+2 0.24403 -0.06493 0.03607 -0.07882 0.21390 171 7D-2 -0.28043 -0.09645 0.07531 0.12796 -0.11966 172 8D 0 0.04905 -0.00279 -0.03792 0.00041 0.01617 173 8D+1 -0.04603 0.02722 0.01678 -0.03637 -0.02416 174 8D-1 -0.04951 -0.03388 0.11011 0.10108 0.08412 175 8D+2 0.08298 -0.02180 0.01189 -0.02609 0.07255 176 8D-2 -0.09646 -0.03311 0.02574 0.04416 -0.04029 177 9 C 1S -0.00337 0.00001 0.00378 0.00001 -0.00304 178 2S 0.00886 -0.00003 -0.00686 -0.00001 0.00153 179 3S 0.00248 -0.00006 -0.03717 -0.00011 0.04406 180 4PX 0.00189 -0.00350 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-0.00686 0.00091 5 4PY -0.00722 0.00048 0.00752 -0.00190 -0.00309 6 4PZ -0.00671 -0.00054 0.00258 0.00215 0.00016 7 5PX 0.00377 -0.02746 0.01683 0.03512 -0.01542 8 5PY 0.00964 -0.00769 -0.05008 0.00974 0.02736 9 5PZ 0.02050 0.00865 0.00918 -0.01099 -0.02483 10 6PX -0.00227 -0.32510 0.08834 -0.00399 -0.02315 11 6PY -0.01330 -0.09076 -0.15428 -0.00100 0.04732 12 6PZ -0.02014 0.10226 0.14358 0.00115 -0.03128 13 7D 0 0.11055 -0.03433 -0.01763 -0.08386 0.08602 14 7D+1 -0.00076 0.05069 0.03577 0.13945 0.04074 15 7D-1 0.13615 0.04031 -0.08755 0.04057 0.04110 16 7D+2 0.05101 0.06016 -0.03931 0.04405 -0.00581 17 7D-2 0.07730 -0.06096 -0.05686 0.02063 0.00657 18 8D 0 0.03089 -0.00914 -0.00440 -0.02298 0.02579 19 8D+1 -0.00071 0.01351 0.00965 0.03807 0.01208 20 8D-1 0.03690 0.01070 -0.02267 0.01159 0.01087 21 8D+2 0.01644 0.01596 -0.01088 0.01291 -0.00023 22 8D-2 0.02257 -0.01613 -0.01518 0.00425 0.00240 23 2 Cu 1S 0.00227 0.00085 -0.00017 0.00059 0.00093 24 2S -0.00107 0.00089 -0.01699 -0.00675 0.00916 25 3S 0.01108 0.07358 -0.09935 0.01577 0.04281 26 4PX -0.00102 -0.00099 -0.00179 -0.00022 0.00038 27 4PY 0.00090 -0.00157 0.00017 0.00129 0.00027 28 4PZ -0.00090 0.00092 -0.00203 0.00090 -0.00249 29 5PX -0.00337 0.00814 0.02697 -0.00568 -0.01309 30 5PY -0.01207 0.00668 0.00785 -0.01650 -0.00420 31 5PZ 0.00599 -0.00286 0.00285 -0.00612 0.01742 32 6PX -0.00709 0.00439 0.01681 0.00690 -0.00984 33 6PY 0.00476 -0.03289 0.01773 0.00326 -0.00692 34 6PZ -0.00350 0.01058 -0.01687 -0.01851 0.00986 35 7D 0 -0.03034 -0.15544 -0.29462 -0.23503 0.04558 36 7D+1 -0.06183 -0.08077 -0.02828 0.11246 -0.00679 37 7D-1 -0.01159 -0.10265 -0.12717 0.23209 0.01901 38 7D+2 -0.18381 -0.17941 -0.05185 0.19816 -0.11861 39 7D-2 -0.03377 -0.16827 -0.04581 -0.00272 -0.04759 40 8D 0 -0.01118 -0.05427 -0.10012 -0.08122 0.01550 41 8D+1 -0.02035 -0.02715 -0.00987 0.03814 -0.00340 42 8D-1 -0.00500 -0.03531 -0.04323 0.07642 0.00612 43 8D+2 -0.06122 -0.06159 -0.01902 0.06641 -0.03855 44 8D-2 -0.00977 -0.05707 -0.01698 0.00113 -0.01573 45 3 Cu 1S -0.00012 0.00008 0.00130 -0.00045 0.00003 46 2S -0.00146 0.00665 -0.01283 -0.00770 0.00234 47 3S 0.03354 0.07695 0.03749 0.00388 0.00155 48 4PX -0.00018 -0.00155 0.00210 0.00471 -0.00084 49 4PY -0.00188 -0.00243 -0.00064 -0.00021 0.00013 50 4PZ -0.00024 -0.00266 0.00164 0.00025 0.00002 51 5PX 0.00279 0.01046 -0.00454 -0.03521 0.00626 52 5PY 0.00122 0.01208 -0.00147 -0.00137 -0.00318 53 5PZ 0.01631 0.02379 -0.00327 0.00020 -0.00172 54 6PX -0.01250 0.04421 -0.01541 -0.03694 -0.00033 55 6PY -0.00537 -0.00384 0.00489 0.01657 -0.00809 56 6PZ 0.01325 0.00492 -0.00773 -0.00730 0.00247 57 7D 0 0.10860 0.07579 0.06401 -0.02229 0.10847 58 7D+1 0.13010 0.17703 0.23939 0.02016 0.10131 59 7D-1 0.26011 0.18350 -0.13796 -0.12422 0.05422 60 7D+2 -0.06349 0.12041 0.05177 -0.17790 -0.07624 61 7D-2 0.01563 0.10050 0.35740 -0.00876 0.06645 62 8D 0 0.03724 0.02784 0.02233 -0.00670 0.03542 63 8D+1 0.04473 0.05996 0.08203 0.00571 0.03491 64 8D-1 0.08841 0.06261 -0.04735 -0.04252 0.01843 65 8D+2 -0.02130 0.04082 0.01787 -0.05968 -0.02581 66 8D-2 0.00567 0.03454 0.12292 -0.00202 0.02296 67 4 Cu 1S -0.00012 -0.00008 0.00130 0.00045 0.00003 68 2S -0.00145 -0.00659 -0.01281 0.00772 0.00236 69 3S 0.03372 -0.07676 0.03764 -0.00385 0.00155 70 4PX 0.00089 -0.00083 -0.00029 0.00306 0.00054 71 4PY -0.00159 0.00177 -0.00131 0.00238 0.00052 72 4PZ -0.00058 0.00341 0.00238 -0.00269 -0.00042 73 5PX 0.00618 0.00038 0.00210 -0.02538 -0.00381 74 5PY 0.00218 -0.00905 0.00037 -0.01552 -0.00601 75 5PZ 0.01530 -0.02716 -0.00531 0.01886 0.00145 76 6PX 0.01833 0.02656 0.00429 -0.01413 0.00539 77 6PY 0.00318 0.02358 0.01028 -0.03082 -0.00652 78 6PZ 0.00362 -0.02714 -0.01383 0.02338 0.00069 79 7D 0 0.20252 -0.25700 0.25064 0.06419 0.13964 80 7D+1 -0.02350 0.12407 -0.12211 -0.07315 0.03574 81 7D-1 0.20676 -0.09056 -0.04314 0.03910 0.08708 82 7D+2 -0.12771 -0.01570 0.28080 0.04057 -0.00782 83 7D-2 0.01767 -0.07038 -0.22892 0.18826 -0.08182 84 8D 0 0.06953 -0.08839 0.08618 0.02198 0.04712 85 8D+1 -0.00810 0.04069 -0.04172 -0.02538 0.01073 86 8D-1 0.07022 -0.03166 -0.01463 0.01290 0.02925 87 8D+2 -0.04311 -0.00602 0.09673 0.01211 -0.00282 88 8D-2 0.00594 -0.02415 -0.07850 0.06336 -0.02824 89 5 Cu 1S 0.00007 0.00000 0.00209 0.00000 0.00008 90 2S 0.04356 0.00000 -0.02755 0.00000 0.04875 91 3S 0.02577 -0.00011 -0.13820 0.00002 0.15152 92 4PX 0.00135 -0.00059 -0.00163 -0.00077 0.00368 93 4PY -0.00236 -0.00016 0.00200 -0.00022 -0.00475 94 4PZ 0.00220 0.00018 -0.00342 0.00024 0.00749 95 5PX 0.00051 -0.00198 0.01068 -0.00480 -0.02333 96 5PY 0.00345 -0.00057 -0.00131 -0.00134 0.01983 97 5PZ 0.00470 0.00068 0.03286 0.00153 -0.05669 98 6PX -0.00150 0.03155 -0.00305 0.01775 -0.01228 99 6PY -0.00468 0.00882 0.03571 0.00492 0.00943 100 6PZ -0.00880 -0.00990 0.02205 -0.00557 -0.03077 101 7D 0 -0.03101 -0.13534 0.02556 -0.21225 -0.25238 102 7D+1 0.06083 0.25438 0.05462 0.37215 -0.38185 103 7D-1 0.07931 -0.03780 -0.13148 0.03815 0.11150 104 7D+2 -0.26143 -0.11205 0.01577 -0.00293 0.46240 105 7D-2 -0.13719 0.33587 -0.04076 0.24177 0.35373 106 8D 0 -0.01238 -0.04645 0.00703 -0.07148 -0.08426 107 8D+1 0.01852 0.08706 0.01816 0.12525 -0.12643 108 8D-1 0.02842 -0.01212 -0.04544 0.01313 0.03774 109 8D+2 -0.08758 -0.03695 0.00452 -0.00048 0.15138 110 8D-2 -0.04515 0.11278 -0.01458 0.08059 0.11636 111 6 Cu 1S -0.00102 0.00014 0.00162 -0.00086 0.00034 112 2S 0.05398 0.02135 -0.03085 0.00455 0.01397 113 3S 0.06551 0.14678 0.03296 0.00475 -0.01811 114 4PX 0.00225 -0.00080 -0.00371 0.00067 -0.00363 115 4PY 0.00551 0.00384 -0.00233 -0.00049 0.00232 116 4PZ -0.00067 0.00094 0.00202 -0.00167 0.00053 117 5PX -0.00369 -0.00207 0.00866 -0.00524 0.01681 118 5PY -0.02934 -0.03566 -0.00705 0.00680 0.00141 119 5PZ -0.00970 -0.00265 -0.00716 0.01359 -0.01621 120 6PX -0.00171 0.04866 -0.00507 0.00801 0.00688 121 6PY -0.01437 -0.04765 0.00810 -0.00896 -0.00265 122 6PZ 0.01138 -0.03314 -0.03160 -0.00427 -0.00070 123 7D 0 0.19499 0.22999 -0.10591 -0.09895 0.10280 124 7D+1 0.27969 0.01450 0.06165 -0.00864 -0.03930 125 7D-1 0.02021 0.02119 -0.11817 0.08183 -0.05894 126 7D+2 0.19147 0.08094 -0.01298 -0.10679 -0.01879 127 7D-2 0.00542 -0.06331 -0.00261 0.02849 0.14356 128 8D 0 0.06722 0.07730 -0.03535 -0.03231 0.03407 129 8D+1 0.09236 0.00395 0.01884 -0.00332 -0.01202 130 8D-1 0.00918 0.00823 -0.03878 0.02620 -0.01683 131 8D+2 0.06351 0.02576 -0.00547 -0.03468 -0.00570 132 8D-2 0.00183 -0.02175 -0.00061 0.00974 0.04506 133 7 Cu 1S 0.00227 -0.00085 -0.00018 -0.00060 0.00093 134 2S -0.00109 -0.00088 -0.01699 0.00674 0.00917 135 3S 0.01113 -0.07368 -0.09942 -0.01578 0.04267 136 4PX -0.00019 -0.00193 0.00009 -0.00002 -0.00172 137 4PY 0.00113 0.00075 0.00069 -0.00135 -0.00031 138 4PZ -0.00117 0.00000 -0.00262 -0.00082 -0.00183 139 5PX 0.01125 0.01036 -0.02114 -0.00855 0.02044 140 5PY -0.00804 -0.00150 -0.00557 0.01250 0.00512 141 5PZ 0.00141 -0.00295 0.01798 0.01056 0.00689 142 6PX 0.00086 -0.01821 -0.02915 0.01628 0.01543 143 6PY 0.00691 0.02908 0.00486 0.00316 0.00014 144 6PZ -0.00599 -0.00627 -0.00241 0.01124 0.00192 145 7D 0 -0.11335 0.23140 -0.22652 -0.05409 -0.00996 146 7D+1 0.06681 -0.05160 -0.14546 0.34677 0.08475 147 7D-1 0.06120 0.08163 -0.14717 -0.01014 0.05279 148 7D+2 -0.08222 0.16800 -0.06453 0.09972 -0.07711 149 7D-2 -0.11009 0.10100 -0.10138 -0.16633 -0.05352 150 8D 0 -0.03818 0.07940 -0.07770 -0.01713 -0.00383 151 8D+1 0.02117 -0.01661 -0.04841 0.11854 0.02855 152 8D-1 0.01981 0.02818 -0.04996 -0.00252 0.01753 153 8D+2 -0.02617 0.05751 -0.02345 0.03208 -0.02471 154 8D-2 -0.03792 0.03529 -0.03486 -0.05393 -0.01679 155 8 Cu 1S -0.00102 -0.00014 0.00162 0.00086 0.00034 156 2S 0.05403 -0.02132 -0.03079 -0.00453 0.01397 157 3S 0.06581 -0.14661 0.03328 -0.00474 -0.01813 158 4PX -0.00455 0.00076 0.00478 0.00112 0.00172 159 4PY 0.00363 -0.00384 0.00005 0.00098 0.00382 160 4PZ 0.00147 -0.00092 -0.00064 0.00111 -0.00115 161 5PX 0.01134 -0.01690 -0.00649 -0.00766 -0.02108 162 5PY -0.02523 0.03031 -0.01135 -0.01040 -0.00915 163 5PZ -0.01443 0.00860 -0.00241 -0.00954 -0.00430 164 6PX 0.01404 0.02920 -0.01717 0.00367 -0.00389 165 6PY -0.01010 0.06933 0.00465 0.01219 -0.00560 166 6PZ 0.00641 0.00865 -0.02781 0.00064 0.00271 167 7D 0 0.36958 -0.14864 -0.03768 0.06315 0.02839 168 7D+1 0.00083 -0.16420 -0.05738 0.07736 0.06375 169 7D-1 -0.10218 -0.00508 -0.12616 -0.09450 0.05410 170 7D+2 0.03214 -0.02490 -0.00466 0.07248 0.15708 171 7D-2 0.07528 -0.11919 -0.09142 0.06898 -0.06384 172 8D 0 0.12417 -0.04909 -0.01399 0.02101 0.01054 173 8D+1 0.00156 -0.05571 -0.01859 0.02516 0.02071 174 8D-1 -0.03136 -0.00318 -0.04053 -0.03073 0.01843 175 8D+2 0.01044 -0.00730 -0.00154 0.02291 0.04906 176 8D-2 0.02643 -0.03993 -0.03057 0.02257 -0.01910 177 9 C 1S -0.00693 -0.00001 -0.00072 0.00000 -0.00343 178 2S 0.01290 0.00001 0.00162 0.00000 0.00748 179 3S 0.04507 0.00006 -0.01263 -0.00001 0.01821 180 4PX 0.00685 -0.00687 -0.00446 -0.01773 0.00227 181 4PY 0.00501 -0.00190 0.01044 -0.00494 0.00366 182 4PZ 0.02628 0.00219 -0.00485 0.00555 0.01055 183 5PX 0.00824 0.00290 -0.00267 -0.04605 -0.00129 184 5PY -0.00399 0.00079 -0.00373 -0.01283 -0.00374 185 5PZ 0.02270 -0.00090 -0.01164 0.01447 -0.00731 186 10 O 1S 0.00082 0.00000 0.00070 0.00000 0.00063 187 2S -0.00422 -0.00001 -0.00192 0.00001 -0.00100 188 3S 0.00389 -0.00001 -0.00565 0.00001 -0.00571 189 4PX -0.02658 0.00185 0.01093 0.05396 -0.00937 190 4PY 0.03599 0.00051 -0.02519 0.01503 0.01211 191 4PZ -0.05258 -0.00062 0.01233 -0.01692 -0.01913 192 5PX -0.01626 0.00658 0.00655 0.03782 -0.00472 193 5PY 0.02343 0.00184 -0.01133 0.01053 0.00573 194 5PZ -0.03091 -0.00209 0.01072 -0.01187 -0.01002 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26630 -0.26622 -0.26480 -0.26425 -0.26342 1 1 Cu 1S -0.00028 0.00000 0.00000 0.00151 0.00000 2 2S 0.01866 -0.00014 0.00002 -0.01397 0.00000 3 3S -0.06296 0.00059 -0.00013 0.14097 0.00000 4 4PX -0.00373 0.00666 0.01049 -0.00049 -0.00454 5 4PY 0.00837 0.00178 0.00293 0.00652 -0.00128 6 4PZ -0.00462 -0.00204 -0.00330 0.00429 0.00143 7 5PX 0.03757 -0.01266 -0.09270 -0.01217 0.01802 8 5PY -0.06938 -0.00282 -0.02588 0.02170 0.00506 9 5PZ 0.05808 0.00339 0.02918 -0.01987 -0.00569 10 6PX 0.00683 -0.05883 0.02658 0.05393 0.03093 11 6PY -0.01542 -0.01617 0.00740 -0.01488 0.00857 12 6PZ 0.00977 0.01837 -0.00841 0.15807 -0.00964 13 7D 0 -0.04654 0.02340 0.00084 0.02620 0.03636 14 7D+1 -0.02314 -0.03915 -0.00540 -0.02808 -0.06309 15 7D-1 -0.02857 -0.00806 0.01309 0.11753 -0.00773 16 7D+2 0.00968 -0.00707 0.02374 0.00818 -0.00180 17 7D-2 -0.00170 -0.01408 -0.03992 0.04767 -0.03774 18 8D 0 -0.01565 0.00696 -0.00027 0.00731 0.00984 19 8D+1 -0.00667 -0.01156 -0.00051 -0.00825 -0.01698 20 8D-1 -0.00878 -0.00256 0.00328 0.03434 -0.00246 21 8D+2 -0.00008 -0.00238 0.00579 0.00201 -0.00114 22 8D-2 -0.00240 -0.00365 -0.00922 0.01370 -0.00914 23 2 Cu 1S -0.00100 0.00085 0.00084 0.00026 -0.00052 24 2S 0.01260 -0.01236 0.00214 -0.01182 0.02230 25 3S -0.05064 0.06501 0.07806 -0.00549 0.01304 26 4PX 0.00120 -0.00163 -0.00056 -0.00087 0.00226 27 4PY -0.00150 -0.00019 0.00064 0.00025 0.00029 28 4PZ 0.00113 -0.00086 -0.00054 -0.00049 0.00197 29 5PX 0.01783 -0.00942 -0.03366 0.00257 -0.00637 30 5PY -0.00162 0.01669 -0.00175 0.00899 -0.00490 31 5PZ -0.00285 0.00101 0.02117 -0.00733 -0.01165 32 6PX 0.00929 -0.01574 -0.01630 0.00274 -0.00966 33 6PY -0.00049 -0.00734 -0.00374 0.00512 -0.00324 34 6PZ -0.00017 0.00588 -0.00004 -0.02815 -0.01941 35 7D 0 0.02220 -0.11853 -0.13856 -0.15063 0.35913 36 7D+1 -0.03461 -0.05474 0.22184 -0.14814 -0.09601 37 7D-1 -0.02977 -0.07094 0.29772 -0.29654 0.20539 38 7D+2 0.17109 -0.17964 -0.20938 0.05184 -0.03421 39 7D-2 0.06487 -0.04116 -0.04040 0.15838 -0.19818 40 8D 0 0.00860 -0.04083 -0.04592 -0.04936 0.11842 41 8D+1 -0.01111 -0.01820 0.07195 -0.04995 -0.03090 42 8D-1 -0.01036 -0.02313 0.09941 -0.09890 0.06820 43 8D+2 0.05678 -0.06070 -0.06890 0.01801 -0.01262 44 8D-2 0.02212 -0.01544 -0.01443 0.05149 -0.06596 45 3 Cu 1S 0.00065 0.00000 0.00054 -0.00102 -0.00043 46 2S 0.03346 -0.03230 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0.02098 -0.07167 -0.04993 67 4 Cu 1S 0.00065 -0.00001 -0.00054 -0.00102 0.00043 68 2S 0.03400 0.03175 -0.00235 -0.03615 -0.00892 69 3S 0.09083 0.10108 -0.01970 -0.01434 0.04430 70 4PX -0.00346 -0.00302 0.00144 0.00416 -0.00032 71 4PY -0.00058 0.00080 0.00153 -0.00084 -0.00355 72 4PZ -0.00159 -0.00188 0.00010 0.00163 0.00013 73 5PX 0.02714 0.03524 -0.02365 -0.01956 0.01243 74 5PY -0.00044 -0.00059 -0.01019 0.01243 0.01559 75 5PZ 0.02650 0.01110 -0.00210 -0.01121 0.01141 76 6PX 0.00947 0.02296 -0.01785 0.00343 -0.00322 77 6PY -0.00025 0.00221 -0.01449 0.00189 -0.00122 78 6PZ 0.01459 -0.00310 0.01853 -0.02177 0.01337 79 7D 0 -0.07338 -0.06493 -0.01109 0.08737 0.08201 80 7D+1 -0.22898 0.04944 0.08029 0.23482 -0.06986 81 7D-1 0.03048 0.10837 -0.08083 -0.04518 -0.00070 82 7D+2 -0.06520 -0.22514 0.06289 0.00055 0.08487 83 7D-2 -0.12750 -0.01779 0.12417 0.32213 -0.13520 84 8D 0 -0.02387 -0.02196 -0.00403 0.02885 0.02730 85 8D+1 -0.07522 0.01699 0.02573 0.07853 -0.02205 86 8D-1 0.01121 0.03766 -0.02659 -0.01533 -0.00007 87 8D+2 -0.02205 -0.07472 0.02016 0.00032 0.02884 88 8D-2 -0.04253 -0.00515 0.04152 0.10865 -0.04454 89 5 Cu 1S -0.00175 0.00002 0.00000 0.00134 0.00000 90 2S -0.00271 -0.00001 -0.00002 -0.02999 0.00004 91 3S -0.04975 0.00039 -0.00004 -0.07974 0.00006 92 4PX -0.00103 0.00007 0.00138 -0.00145 -0.00589 93 4PY -0.00132 0.00003 0.00038 0.00059 -0.00165 94 4PZ -0.00443 0.00001 -0.00044 -0.00409 0.00186 95 5PX 0.01162 0.00704 -0.00880 0.00357 0.02609 96 5PY -0.00247 0.00201 -0.00246 0.00526 0.00731 97 5PZ 0.03444 -0.00251 0.00282 0.01598 -0.00825 98 6PX 0.00388 0.00742 -0.01462 -0.00157 0.02326 99 6PY -0.00197 0.00208 -0.00409 0.01211 0.00651 100 6PZ 0.01031 -0.00242 0.00461 0.00573 -0.00732 101 7D 0 0.33824 -0.07455 0.10326 0.08787 -0.12775 102 7D+1 0.16189 0.11248 -0.19012 0.01583 0.21939 103 7D-1 -0.24871 0.05868 0.01921 -0.08133 0.03520 104 7D+2 0.32127 0.07395 0.06941 0.16039 0.01933 105 7D-2 0.09341 -0.04737 -0.22857 0.06798 0.10985 106 8D 0 0.11089 -0.02405 0.03402 0.02831 -0.04052 107 8D+1 0.05313 0.03629 -0.06261 0.00564 0.06953 108 8D-1 -0.08119 0.01882 0.00624 -0.02734 0.01128 109 8D+2 0.10486 0.02365 0.02270 0.05133 0.00633 110 8D-2 0.03046 -0.01497 -0.07503 0.02125 0.03450 111 6 Cu 1S 0.00103 -0.00072 0.00031 -0.00084 -0.00031 112 2S 0.00599 -0.02465 -0.00244 -0.03921 0.00803 113 3S 0.03357 -0.07194 0.01706 -0.04475 0.03339 114 4PX 0.00004 -0.00163 -0.00194 -0.00037 0.00100 115 4PY 0.00200 -0.00326 0.00391 -0.00199 0.00420 116 4PZ 0.00091 0.00255 0.00377 0.00074 -0.00092 117 5PX -0.00380 0.02158 0.00956 -0.00386 -0.01134 118 5PY -0.01964 0.01724 -0.03559 0.01423 -0.01945 119 5PZ -0.00324 -0.02270 -0.02396 0.00093 0.00032 120 6PX 0.00298 0.01897 0.00471 -0.00229 -0.01887 121 6PY -0.01111 0.00598 -0.00905 0.00783 0.00497 122 6PZ 0.00105 -0.02660 -0.00641 -0.01849 0.00052 123 7D 0 0.26501 -0.36712 0.08196 0.06858 -0.08060 124 7D+1 0.04474 -0.18050 -0.10437 -0.02398 0.00335 125 7D-1 0.03321 -0.21925 -0.02687 -0.03014 0.04422 126 7D+2 0.14727 -0.09510 0.15719 0.05833 0.00482 127 7D-2 0.04969 -0.11461 -0.21027 -0.00484 -0.26604 128 8D 0 0.08609 -0.12069 0.02566 0.02331 -0.02586 129 8D+1 0.01565 -0.06006 -0.03516 -0.00724 0.00147 130 8D-1 0.01041 -0.07063 -0.00732 -0.01111 0.01519 131 8D+2 0.04837 -0.03089 0.05001 0.01995 0.00178 132 8D-2 0.01719 -0.03772 -0.07016 -0.00136 -0.08662 133 7 Cu 1S -0.00101 -0.00083 -0.00084 0.00027 0.00053 134 2S 0.01281 0.01220 -0.00206 -0.01187 -0.02236 135 3S -0.05148 -0.06400 -0.07802 -0.00527 -0.01310 136 4PX 0.00046 -0.00078 0.00020 0.00024 0.00067 137 4PY -0.00172 -0.00046 -0.00076 0.00056 0.00053 138 4PZ 0.00139 0.00160 0.00066 -0.00084 -0.00290 139 5PX -0.01314 0.00100 -0.03571 -0.00993 -0.00058 140 5PY -0.01052 -0.01887 -0.01752 0.00556 0.00298 141 5PZ 0.00693 0.00154 0.00060 -0.00337 0.01386 142 6PX -0.00664 -0.01751 -0.01317 -0.01933 0.00205 143 6PY -0.00488 -0.00188 -0.00445 -0.00104 0.00112 144 6PZ 0.00482 0.00451 0.00932 -0.02119 0.02179 145 7D 0 0.02971 0.16743 -0.10661 -0.22527 -0.12858 146 7D+1 -0.03987 -0.01622 0.18772 -0.05135 -0.32129 147 7D-1 -0.04605 0.00930 -0.18628 -0.16397 -0.19534 148 7D+2 0.14386 0.08320 0.32673 0.26184 0.12806 149 7D-2 0.10771 0.14020 0.12082 -0.10709 -0.21469 150 8D 0 0.01081 0.05679 -0.03425 -0.07511 -0.04271 151 8D+1 -0.01245 -0.00508 0.06176 -0.01603 -0.10619 152 8D-1 -0.01526 0.00337 -0.06219 -0.05513 -0.06479 153 8D+2 0.04857 0.02984 0.10868 0.08698 0.04362 154 8D-2 0.03538 0.04669 0.03843 -0.03435 -0.06994 155 8 Cu 1S 0.00104 0.00070 -0.00031 -0.00084 0.00031 156 2S 0.00642 0.02452 0.00243 -0.03924 -0.00796 157 3S 0.03487 0.07125 -0.01702 -0.04472 -0.03340 158 4PX -0.00055 -0.00404 -0.00152 0.00160 0.00318 159 4PY 0.00189 0.00164 -0.00487 -0.00143 -0.00304 160 4PZ 0.00107 -0.00078 -0.00269 0.00013 -0.00039 161 5PX 0.01084 0.03522 0.00264 -0.00358 -0.01735 162 5PY -0.01583 -0.00105 0.03897 0.01426 0.01147 163 5PZ -0.00760 0.00494 0.02011 0.00079 0.00867 164 6PX 0.00422 0.03025 0.00245 -0.01203 -0.01116 165 6PY 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185 5PZ -0.02185 0.00088 0.01151 -0.02044 0.00212 186 10 O 1S 0.00037 0.00000 0.00001 0.00098 0.00000 187 2S 0.00066 -0.00001 -0.00002 -0.00265 0.00001 188 3S -0.00989 0.00007 -0.00004 -0.01322 0.00003 189 4PX 0.02521 -0.00354 0.04627 0.00862 0.04054 190 4PY -0.04387 -0.00060 0.01278 -0.03927 0.01137 191 4PZ 0.04158 0.00072 -0.01447 -0.00732 -0.01275 192 5PX 0.01431 0.00351 0.03110 0.00616 0.01335 193 5PY -0.02508 0.00120 0.00861 -0.02292 0.00375 194 5PZ 0.02335 -0.00132 -0.00974 -0.00064 -0.00421 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26225 -0.26115 -0.26077 -0.26025 -0.25894 1 1 Cu 1S 0.00144 0.00000 0.00123 0.00000 0.00000 2 2S 0.02186 -0.00003 -0.01339 0.00001 -0.00001 3 3S 0.10707 -0.00023 0.14243 0.00029 0.00002 4 4PX -0.00138 0.00132 -0.00098 0.00016 -0.00119 5 4PY 0.00427 0.00035 0.00480 0.00006 -0.00033 6 4PZ -0.00066 -0.00042 0.00108 -0.00005 0.00038 7 5PX 0.01263 0.01836 -0.00401 -0.01361 0.00356 8 5PY -0.03963 0.00522 0.00000 -0.00387 0.00099 9 5PZ 0.00521 -0.00577 -0.01238 0.00428 -0.00112 10 6PX 0.01585 -0.01108 0.04097 0.00687 -0.02541 11 6PY 0.04647 -0.00318 0.00461 0.00202 -0.00707 12 6PZ 0.09211 0.00340 0.13486 -0.00197 0.00791 13 7D 0 -0.08286 -0.04842 0.03563 -0.00297 -0.02101 14 7D+1 -0.00732 0.08554 0.03911 0.00265 0.03362 15 7D-1 0.07521 0.00755 0.05244 0.00846 0.01479 16 7D+2 -0.16794 -0.00225 -0.08647 0.01361 0.01937 17 7D-2 -0.07487 0.05863 -0.03793 -0.01997 -0.00850 18 8D 0 -0.02724 -0.01435 0.01040 -0.00052 -0.00546 19 8D+1 -0.00277 0.02547 0.01063 0.00010 0.00870 20 8D-1 0.02042 0.00181 0.01556 0.00261 0.00399 21 8D+2 -0.05071 -0.00143 -0.02354 0.00434 0.00529 22 8D-2 -0.02333 0.01865 -0.00988 -0.00684 -0.00263 23 2 Cu 1S -0.00099 0.00016 -0.00027 0.00037 -0.00002 24 2S -0.01610 -0.02379 -0.02723 0.01150 0.00241 25 3S -0.04040 -0.01911 -0.03926 0.04037 -0.00236 26 4PX -0.00327 -0.00312 -0.00167 0.00138 -0.00099 27 4PY -0.00004 0.00439 0.00208 -0.00289 -0.00167 28 4PZ 0.00153 -0.00082 0.00079 -0.00090 -0.00077 29 5PX 0.02227 0.01333 0.00750 -0.01434 0.01020 30 5PY -0.00171 -0.02164 -0.00907 0.01753 0.00777 31 5PZ -0.01317 -0.00026 -0.00756 0.00176 0.00457 32 6PX 0.01014 -0.00113 0.00388 -0.00304 0.00968 33 6PY -0.02253 -0.01720 -0.00679 0.01207 0.00948 34 6PZ -0.00460 -0.00307 -0.03834 0.00103 0.00955 35 7D 0 -0.06749 -0.02912 0.33609 -0.07964 -0.13104 36 7D+1 -0.05529 -0.04001 -0.28078 0.03400 0.12157 37 7D-1 0.16435 0.11686 -0.11675 -0.08060 -0.00709 38 7D+2 0.17518 0.02032 0.08400 -0.07453 0.11898 39 7D-2 -0.25734 -0.25702 -0.26041 0.17950 0.12920 40 8D 0 -0.02236 -0.00941 0.10877 -0.02629 -0.04240 41 8D+1 -0.01795 -0.01251 -0.09264 0.01069 0.03894 42 8D-1 0.05460 0.03766 -0.03799 -0.02626 -0.00301 43 8D+2 0.05732 0.00749 0.02764 -0.02443 0.03805 44 8D-2 -0.08550 -0.08403 -0.08600 0.05872 0.04209 45 3 Cu 1S 0.00062 0.00087 -0.00050 -0.00020 0.00067 46 2S 0.00106 -0.02072 -0.03633 -0.00800 0.00328 47 3S 0.02019 -0.00781 0.00313 -0.04388 0.03077 48 4PX 0.00293 0.00262 -0.00247 -0.00112 0.00214 49 4PY 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0.01998 0.00783 0.00296 0.04386 -0.03082 70 4PX -0.00172 -0.00080 0.00505 -0.00150 0.00401 71 4PY -0.00165 0.00238 -0.00009 0.00002 -0.00523 72 4PZ 0.00174 -0.00385 0.00190 0.00015 -0.00340 73 5PX 0.00696 0.00449 -0.02091 0.01017 -0.02864 74 5PY 0.00712 -0.01081 -0.00119 -0.00515 0.02649 75 5PZ -0.00733 0.00962 -0.00479 0.00144 0.02123 76 6PX -0.00336 0.00237 0.00426 0.00985 -0.01386 77 6PY -0.01411 -0.00861 0.00947 -0.00784 0.02196 78 6PZ -0.00792 0.00632 -0.01352 0.00656 0.01979 79 7D 0 0.03786 -0.04047 0.07510 0.02826 -0.18957 80 7D+1 -0.02919 -0.10856 0.12759 0.01315 -0.11878 81 7D-1 -0.01857 0.08275 -0.09276 0.11843 -0.17179 82 7D+2 0.07545 -0.14376 0.11678 -0.09840 0.22922 83 7D-2 0.15915 0.00583 -0.12237 -0.00928 -0.35248 84 8D 0 0.01264 -0.01325 0.02528 0.00933 -0.06078 85 8D+1 -0.00836 -0.03673 0.04194 0.00371 -0.03831 86 8D-1 -0.00599 0.02698 -0.03006 0.03805 -0.05577 87 8D+2 0.02516 -0.04734 0.03940 -0.03195 0.07345 88 8D-2 0.05311 0.00129 -0.03980 -0.00353 -0.11348 89 5 Cu 1S -0.00059 0.00000 -0.00200 0.00000 0.00000 90 2S 0.01660 0.00000 -0.02035 0.00000 -0.00003 91 3S -0.00917 0.00004 -0.07734 -0.00008 -0.00003 92 4PX 0.00303 -0.00243 -0.00130 0.00095 -0.00238 93 4PY -0.01119 -0.00066 0.00387 0.00025 -0.00066 94 4PZ -0.00027 0.00077 -0.00071 -0.00030 0.00074 95 5PX -0.01559 0.01340 0.00615 -0.01993 0.01026 96 5PY 0.06257 0.00365 -0.01497 -0.00549 0.00284 97 5PZ 0.00567 -0.00424 0.00625 0.00629 -0.00320 98 6PX -0.00537 0.00086 0.00297 -0.00749 0.00515 99 6PY 0.02784 0.00021 -0.00713 -0.00207 0.00142 100 6PZ 0.00762 -0.00029 0.00313 0.00237 -0.00161 101 7D 0 0.20288 -0.00764 -0.05695 0.03696 -0.03515 102 7D+1 -0.00191 -0.00155 0.03012 -0.05057 0.04725 103 7D-1 0.37692 0.05072 -0.13335 -0.05418 0.05763 104 7D+2 -0.01143 0.08840 -0.04547 -0.08442 0.09095 105 7D-2 0.12078 -0.13865 -0.07625 0.09922 -0.11112 106 8D 0 0.06627 -0.00250 -0.01871 0.01134 -0.01175 107 8D+1 -0.00022 -0.00048 0.00912 -0.01537 0.01599 108 8D-1 0.12081 0.01649 -0.04360 -0.01707 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-0.01745 111 6 Cu 1S 0.00038 0.00022 0.00012 0.00008 0.00007 112 2S -0.01286 0.00933 0.00804 -0.01490 -0.00083 113 3S -0.02817 -0.00772 -0.00621 0.00036 0.03974 114 4PX -0.00607 0.00191 -0.00207 -0.00282 0.00312 115 4PY -0.00522 -0.00154 -0.00418 0.00135 0.00090 116 4PZ -0.00239 -0.00046 -0.00171 -0.00238 -0.00009 117 5PX 0.03219 -0.00800 0.01054 0.00600 -0.01566 118 5PY 0.00960 0.01343 0.01294 -0.00802 -0.00854 119 5PZ 0.00851 -0.00335 0.00670 0.00765 0.00358 120 6PX 0.02651 -0.00610 -0.00219 0.00407 -0.00500 121 6PY -0.00092 0.00767 0.00953 -0.00411 -0.00370 122 6PZ 0.00041 -0.01010 -0.00286 0.00356 0.00202 123 7D 0 -0.12927 -0.11602 -0.26701 0.09263 0.04706 124 7D+1 -0.10511 -0.02853 0.18229 0.03341 0.00263 125 7D-1 0.17655 0.04299 0.01310 0.03057 0.01124 126 7D+2 0.00377 -0.05300 -0.07230 0.05409 -0.03107 127 7D-2 0.32647 -0.02490 0.11892 0.04157 -0.08555 128 8D 0 -0.04355 -0.03463 -0.08580 0.02937 0.01447 129 8D+1 -0.03398 -0.00847 0.05809 0.01056 0.00139 130 8D-1 0.05777 0.01437 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7D+1 -0.12861 0.02430 -0.07417 -0.07892 0.06203 15 7D-1 -0.00509 -0.04671 -0.01448 -0.06192 -0.12548 16 7D+2 0.00532 -0.08498 -0.01129 -0.09218 -0.07527 17 7D-2 0.01350 0.14807 -0.02962 0.09284 -0.09402 18 8D 0 -0.06421 -0.00203 0.01313 0.01560 -0.00692 19 8D+1 -0.03907 0.00743 -0.02237 -0.02306 0.01865 20 8D-1 -0.00004 -0.01431 -0.00458 -0.01804 -0.03649 21 8D+2 -0.00005 -0.02603 -0.00377 -0.02684 -0.02498 22 8D-2 0.00361 0.04535 -0.00838 0.02698 -0.02926 23 2 Cu 1S -0.00053 0.00025 -0.00046 0.00093 0.00090 24 2S 0.00982 -0.01875 -0.00773 0.02913 0.04225 25 3S -0.01468 -0.02364 -0.04159 0.09648 0.07999 26 4PX 0.00338 -0.00608 -0.00397 0.00262 0.00462 27 4PY -0.00230 -0.00055 -0.00065 -0.00445 -0.01073 28 4PZ -0.00379 0.00055 -0.00002 0.00836 0.00738 29 5PX -0.00737 0.02193 0.02076 -0.01910 -0.02499 30 5PY -0.00036 0.00240 -0.00442 0.02468 0.03677 31 5PZ 0.03116 0.00363 0.00627 -0.04570 -0.02946 32 6PX -0.00108 0.00748 0.00440 -0.00992 -0.00808 33 6PY 0.00458 -0.00101 -0.00108 0.01089 0.00798 34 6PZ 0.01179 -0.00406 0.01106 -0.02630 -0.00711 35 7D 0 0.24988 -0.00533 0.00540 -0.10797 0.01832 36 7D+1 0.21873 -0.03763 0.13833 -0.29657 -0.25974 37 7D-1 -0.21846 -0.03425 0.10185 0.20396 -0.07838 38 7D+2 -0.08937 0.31475 0.19965 -0.00445 -0.02727 39 7D-2 0.09978 -0.07989 -0.05497 0.14587 0.25774 40 8D 0 0.08183 -0.00255 0.00167 -0.03436 0.00577 41 8D+1 0.07118 -0.01335 0.04451 -0.09752 -0.08538 42 8D-1 -0.07148 -0.01078 0.03229 0.06549 -0.02514 43 8D+2 -0.03013 0.10280 0.06372 -0.00079 -0.00840 44 8D-2 0.03349 -0.02655 -0.01791 0.04831 0.08547 45 3 Cu 1S 0.00020 0.00037 -0.00048 -0.00203 -0.00147 46 2S 0.04180 -0.01237 -0.01459 -0.01736 0.06995 47 3S 0.03633 0.02497 -0.03775 -0.09859 -0.02002 48 4PX -0.00677 -0.00012 -0.00612 0.00422 0.00587 49 4PY 0.00232 0.00138 0.00118 -0.00107 -0.00443 50 4PZ -0.00091 -0.00107 -0.00357 -0.00321 -0.00579 51 5PX 0.03741 0.00443 0.04723 -0.02962 -0.02900 52 5PY -0.01544 -0.01169 -0.00478 0.01666 0.02396 53 5PZ -0.00566 0.01253 0.01465 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-0.01040 0.00890 74 5PY -0.03193 0.01034 0.02436 -0.02782 0.03454 75 5PZ 0.01286 -0.01106 -0.03671 0.01711 -0.01203 76 6PX -0.00588 -0.00993 0.01428 -0.00149 0.00114 77 6PY -0.00944 -0.00383 0.01394 -0.02139 0.00807 78 6PZ 0.00502 -0.00283 -0.01774 0.02485 -0.00649 79 7D 0 -0.00307 -0.01924 0.02265 -0.05809 0.01658 80 7D+1 0.13200 0.15000 0.37108 0.17278 -0.01964 81 7D-1 0.20715 -0.06065 -0.00061 0.34875 -0.19813 82 7D+2 0.18665 -0.00910 -0.25669 0.20695 -0.10347 83 7D-2 -0.08968 -0.04092 -0.18441 -0.08657 -0.15502 84 8D 0 -0.00295 -0.00540 0.00801 -0.01858 0.00549 85 8D+1 0.04297 0.04828 0.11950 0.05687 -0.00696 86 8D-1 0.06725 -0.01892 -0.00117 0.11257 -0.06448 87 8D+2 0.06181 -0.00322 -0.08143 0.06761 -0.03365 88 8D-2 -0.02943 -0.01237 -0.05897 -0.02698 -0.05032 89 5 Cu 1S 0.00177 0.00000 0.00000 0.00000 -0.00055 90 2S -0.00024 -0.00001 -0.00001 0.00000 0.05235 91 3S 0.04826 0.00005 -0.00002 0.00001 0.03295 92 4PX 0.00023 0.00554 -0.00126 -0.00025 0.00625 93 4PY -0.00650 0.00155 -0.00035 -0.00007 -0.01798 94 4PZ -0.00503 -0.00175 0.00039 0.00008 0.00394 95 5PX -0.00892 -0.02051 0.00670 0.00050 -0.01914 96 5PY 0.03230 -0.00573 0.00185 0.00015 0.06670 97 5PZ 0.00026 0.00646 -0.00209 -0.00016 -0.00177 98 6PX -0.00501 -0.00437 -0.00562 0.01466 0.00048 99 6PY 0.01679 -0.00121 -0.00157 0.00409 -0.00247 100 6PZ -0.00101 0.00137 0.00177 -0.00460 -0.00066 101 7D 0 0.22590 0.05802 0.00425 0.00540 -0.01742 102 7D+1 0.08481 -0.08347 -0.01452 -0.01228 -0.06420 103 7D-1 0.16120 -0.07266 0.02501 0.00931 0.27478 104 7D+2 -0.00696 -0.10968 0.04608 0.01823 -0.10061 105 7D-2 0.04230 0.11733 -0.08085 -0.03625 0.03894 106 8D 0 0.07544 0.01874 0.00172 0.00191 -0.00669 107 8D+1 0.02883 -0.02704 -0.00521 -0.00424 -0.02192 108 8D-1 0.05149 -0.02317 0.00773 0.00292 0.08744 109 8D+2 -0.00158 -0.03491 0.01437 0.00579 -0.03009 110 8D-2 0.01374 0.03703 -0.02565 -0.01173 0.01370 111 6 Cu 1S -0.00048 -0.00086 0.00074 -0.00064 -0.00128 112 2S 0.02964 -0.02755 0.00860 0.00372 0.12610 113 3S -0.00799 -0.08496 0.05591 0.00271 0.00933 114 4PX 0.00391 -0.00873 0.00688 -0.00068 0.00961 115 4PY 0.00190 0.00344 -0.00129 0.00121 0.00656 116 4PZ 0.00433 0.00325 -0.00281 0.00085 -0.00122 117 5PX -0.01071 0.04659 -0.03567 0.00313 -0.01968 118 5PY 0.00787 -0.01702 0.00537 -0.00089 0.00651 119 5PZ -0.01852 -0.01338 0.01403 -0.00161 -0.00083 120 6PX -0.00453 0.02143 -0.02762 0.00703 0.00264 121 6PY 0.00412 -0.00024 0.00488 -0.00614 0.00374 122 6PZ -0.01173 -0.00547 0.01243 -0.01653 0.00402 123 7D 0 0.00778 -0.13358 0.09730 0.06436 0.01261 124 7D+1 -0.00491 -0.24456 0.12110 0.00328 0.01665 125 7D-1 -0.15298 0.02285 0.02044 -0.05058 -0.04797 126 7D+2 -0.00748 0.37078 -0.20627 0.01775 -0.05888 127 7D-2 -0.08289 -0.02971 -0.06109 0.02850 -0.08407 128 8D 0 0.00316 -0.04325 0.03146 0.01944 0.00367 129 8D+1 -0.00197 -0.07983 0.03978 0.00015 0.00604 130 8D-1 -0.04980 0.00557 0.00648 -0.01709 -0.01532 131 8D+2 -0.00143 0.12247 -0.06832 0.00626 -0.01739 132 8D-2 -0.02628 -0.00855 -0.02035 0.00826 -0.02585 133 7 Cu 1S -0.00053 -0.00025 0.00046 -0.00093 0.00090 134 2S 0.00982 0.01879 0.00773 -0.02913 0.04224 135 3S -0.01445 0.02376 0.04165 -0.09647 0.08005 136 4PX -0.00330 -0.00482 -0.00309 -0.00473 0.00578 137 4PY -0.00418 -0.00249 -0.00131 0.00385 -0.01040 138 4PZ -0.00169 0.00286 0.00223 -0.00769 0.00702 139 5PX 0.02198 0.01465 0.00912 0.02271 -0.01565 140 5PY 0.00798 0.00780 0.01274 -0.02365 0.03940 141 5PZ 0.02192 -0.01507 -0.01565 0.04456 -0.03242 142 6PX 0.00487 0.00698 -0.00331 0.01225 -0.00189 143 6PY 0.00630 0.00507 0.00140 -0.01023 0.00970 144 6PZ 0.00986 -0.00044 -0.01139 0.02557 -0.00905 145 7D 0 0.25075 -0.02090 -0.16915 0.22402 -0.17792 146 7D+1 0.18775 0.04908 0.10977 0.10983 0.03246 147 7D-1 -0.10374 0.16684 0.06469 -0.28100 0.13920 148 7D+2 0.11350 -0.08921 0.04092 -0.09380 0.29344 149 7D-2 -0.23375 -0.26489 -0.16113 -0.11179 -0.05491 150 8D 0 0.08169 -0.00560 -0.05414 0.07318 -0.05826 151 8D+1 0.06157 0.01630 0.03498 0.03506 0.00985 152 8D-1 -0.03314 0.05421 0.02108 -0.09135 0.04624 153 8D+2 0.03754 -0.02878 0.01337 -0.03223 0.09694 154 8D-2 -0.07732 -0.08712 -0.05135 -0.03666 -0.01770 155 8 Cu 1S -0.00049 0.00086 -0.00074 0.00064 -0.00128 156 2S 0.02957 0.02752 -0.00867 -0.00370 0.12610 157 3S -0.00831 0.08499 -0.05589 -0.00272 0.00933 158 4PX -0.00130 -0.00621 0.00571 -0.00036 -0.01049 159 4PY 0.00045 -0.00760 0.00480 -0.00150 0.00095 160 4PZ 0.00597 0.00145 -0.00115 -0.00052 0.00509 161 5PX -0.00625 0.03170 -0.02993 0.00264 0.01025 162 5PY 0.00907 0.03881 -0.02366 0.00250 0.01486 163 5PZ -0.01992 -0.01122 0.00659 -0.00020 -0.01023 164 6PX -0.00512 0.01782 -0.02366 0.01084 -0.00149 165 6PY 0.00394 0.01116 -0.01918 0.01112 0.00259 166 6PZ -0.01156 -0.00686 0.00368 0.01091 0.00530 167 7D 0 -0.04594 0.17513 -0.09460 -0.03433 -0.01560 168 7D+1 0.08705 0.13919 -0.11682 -0.04889 0.06774 169 7D-1 -0.14057 0.08789 -0.05273 0.02045 -0.04878 170 7D+2 -0.00219 -0.16018 0.14986 -0.06125 -0.06974 171 7D-2 -0.03037 -0.36487 0.15169 0.00995 -0.03471 172 8D 0 -0.01458 0.05689 -0.03059 -0.00949 -0.00416 173 8D+1 0.02837 0.04542 -0.03833 -0.01545 0.02036 174 8D-1 -0.04562 0.03012 -0.01715 0.00774 -0.01603 175 8D+2 0.00047 -0.05452 0.04968 -0.01955 -0.02128 176 8D-2 -0.00919 -0.11903 0.05030 0.00262 -0.01072 177 9 C 1S 0.01045 -0.00002 -0.00002 0.00001 0.04994 178 2S -0.02356 0.00004 0.00004 -0.00002 -0.10462 179 3S -0.02746 0.00010 0.00009 -0.00003 -0.20147 180 4PX -0.00085 0.00463 -0.00480 -0.00452 -0.01097 181 4PY -0.01965 0.00131 -0.00131 -0.00127 -0.08247 182 4PZ -0.02008 -0.00139 0.00156 0.00140 -0.10811 183 5PX 0.00196 0.00243 -0.01190 -0.00263 0.00223 184 5PY -0.00489 0.00066 -0.00332 -0.00073 -0.02100 185 5PZ 0.00189 -0.00076 0.00373 0.00082 -0.01148 186 10 O 1S -0.00034 0.00001 0.00000 0.00000 -0.00341 187 2S 0.00059 -0.00002 -0.00001 0.00000 0.00769 188 3S 0.00233 -0.00003 -0.00002 0.00001 0.02271 189 4PX 0.00548 0.05520 0.05141 -0.02327 0.03663 190 4PY 0.00093 0.01537 0.01431 -0.00649 0.00530 191 4PZ 0.01844 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-0.00344 -0.06027 16 7D+2 0.06936 -0.01784 0.07650 -0.08028 -0.08879 17 7D-2 0.01701 0.05481 0.06548 -0.04492 0.08588 18 8D 0 -0.00488 -0.00668 0.00006 -0.03688 0.01368 19 8D+1 -0.00376 0.01199 -0.01306 -0.01387 -0.02078 20 8D-1 -0.02315 0.00015 0.01155 0.00060 -0.01379 21 8D+2 0.02138 -0.00198 0.02218 -0.02142 -0.01993 22 8D-2 0.00540 0.01072 0.01857 -0.01141 0.01772 23 2 Cu 1S -0.00100 -0.00086 -0.00573 -0.00038 0.00294 24 2S -0.10899 0.25147 -0.24785 -0.05031 0.08400 25 3S -0.09519 -0.10528 -0.19902 -0.01683 0.04341 26 4PX -0.01268 0.01342 0.00650 -0.01228 -0.00206 27 4PY 0.00113 -0.01405 0.00257 0.00039 0.01924 28 4PZ -0.01550 0.00040 0.00210 0.00766 -0.04195 29 5PX 0.03385 0.03338 -0.06360 0.02970 0.05232 30 5PY -0.00568 0.01481 0.00164 -0.00410 -0.05860 31 5PZ 0.04654 -0.01483 -0.01094 -0.02707 0.15281 32 6PX 0.01281 0.01361 -0.01954 0.02016 0.02011 33 6PY 0.01606 0.03038 0.05341 -0.01189 0.03608 34 6PZ 0.02516 -0.03295 -0.00598 0.07252 0.02263 35 7D 0 -0.04452 -0.02499 0.00814 -0.04767 -0.01084 36 7D+1 0.11344 0.01541 -0.00905 -0.05398 0.07190 37 7D-1 -0.08781 0.03572 0.02673 0.00738 0.01605 38 7D+2 0.08464 -0.02747 0.01571 0.03094 -0.01682 39 7D-2 -0.01387 0.07250 0.00316 0.00621 -0.04086 40 8D 0 -0.01391 -0.00607 0.00287 -0.01144 0.00075 41 8D+1 0.03749 0.00575 -0.00302 -0.01509 0.01924 42 8D-1 -0.02617 0.00717 0.00834 0.00229 0.00079 43 8D+2 0.02542 -0.00731 0.00176 0.00819 -0.00419 44 8D-2 -0.00420 0.02677 0.00236 0.00313 -0.01107 45 3 Cu 1S 0.00052 -0.00181 0.00128 0.00497 -0.00894 46 2S -0.21741 0.17141 0.09916 0.15921 -0.24223 47 3S -0.06566 -0.03917 -0.00509 0.01994 -0.22356 48 4PX -0.00836 -0.02360 0.03068 0.01419 0.01940 49 4PY -0.01301 0.00289 -0.01563 -0.00218 0.00866 50 4PZ 0.00607 -0.01390 0.00680 0.02657 -0.01637 51 5PX 0.02412 0.09538 -0.09532 -0.04140 -0.06529 52 5PY 0.01938 0.00446 0.07043 0.01773 -0.05076 53 5PZ 0.03154 -0.00385 -0.06224 -0.12547 0.08592 54 6PX 0.00930 -0.06332 -0.02389 0.04200 -0.01562 55 6PY 0.00304 0.00445 0.04415 0.00753 -0.03793 56 6PZ 0.01927 -0.01273 0.00237 -0.03033 0.02936 57 7D 0 -0.04877 -0.06742 0.00321 0.04647 -0.00869 58 7D+1 -0.04025 -0.13825 0.04505 -0.00537 -0.00177 59 7D-1 -0.09815 0.02230 -0.04372 -0.01957 0.01564 60 7D+2 0.05660 0.02025 -0.00064 -0.02870 -0.02103 61 7D-2 0.03751 0.08750 -0.02537 -0.01227 -0.00713 62 8D 0 -0.01508 -0.02354 0.00011 0.01467 -0.00686 63 8D+1 -0.01355 -0.04410 0.01599 -0.00049 0.00037 64 8D-1 -0.02983 0.00692 -0.01273 -0.00693 0.00649 65 8D+2 0.01618 0.00618 -0.00171 -0.00778 -0.00447 66 8D-2 0.01201 0.02673 -0.00734 -0.00315 -0.00297 67 4 Cu 1S 0.00052 0.00181 0.00128 0.00498 0.00894 68 2S -0.21756 -0.17121 0.09917 0.15924 0.24224 69 3S -0.06554 0.03921 -0.00512 0.02002 0.22368 70 4PX 0.01525 -0.00775 -0.01044 0.00529 0.02641 71 4PY -0.00643 -0.01161 -0.02709 -0.00466 0.00411 72 4PZ -0.00133 0.02375 0.01972 0.02937 0.00198 73 5PX -0.00914 0.07098 0.00014 -0.04642 -0.11559 74 5PY 0.01011 0.04187 0.09703 0.01635 0.00037 75 5PZ 0.04197 -0.04843 -0.09222 -0.12390 -0.02909 76 6PX 0.00229 -0.03544 -0.00291 -0.04918 -0.04455 77 6PY 0.00106 -0.03197 0.04999 -0.01788 0.02114 78 6PZ 0.02151 0.04373 -0.00421 -0.00169 -0.01047 79 7D 0 -0.06015 0.12139 0.02339 0.00850 0.00846 80 7D+1 -0.02516 0.05516 0.01208 0.05662 0.00213 81 7D-1 -0.07782 -0.07225 -0.05578 0.00322 -0.01558 82 7D+2 0.08890 -0.09122 -0.01534 -0.00083 0.02104 83 7D-2 -0.00327 -0.03035 -0.02358 -0.01600 0.00731 84 8D 0 -0.01958 0.04008 0.00824 0.00384 0.00345 85 8D+1 -0.00736 0.01859 0.00247 0.01711 0.00501 86 8D-1 -0.02266 -0.02211 -0.01672 -0.00012 -0.00378 87 8D+2 0.02741 -0.02772 -0.00609 0.00071 0.00813 88 8D-2 -0.00155 -0.00956 -0.00916 -0.00510 0.00071 89 5 Cu 1S -0.00180 0.00000 -0.00350 0.01249 0.00000 90 2S 0.23434 -0.00012 -0.19828 0.34166 0.00002 91 3S 0.13003 -0.00003 -0.03011 0.63281 -0.00001 92 4PX 0.00693 -0.01720 -0.00004 -0.01465 -0.02300 93 4PY -0.01460 -0.00478 0.00466 0.01232 -0.00641 94 4PZ 0.00916 0.00540 0.00402 -0.03574 0.00723 95 5PX -0.00169 0.04778 -0.02126 0.05775 0.08999 96 5PY 0.02579 0.01330 -0.01808 -0.06351 0.02509 97 5PZ 0.01743 -0.01502 -0.08374 0.12766 -0.02830 98 6PX 0.00325 -0.01720 -0.00619 0.02461 0.06930 99 6PY 0.00268 -0.00480 0.00699 -0.05785 0.01935 100 6PZ 0.01277 0.00539 -0.01353 0.02705 -0.02178 101 7D 0 0.01333 -0.06532 0.03007 0.05264 -0.02011 102 7D+1 -0.02540 0.10811 -0.00151 0.02935 0.03644 103 7D-1 0.06280 0.03387 -0.01991 -0.00482 -0.00109 104 7D+2 0.02901 0.03851 0.06497 0.01068 -0.00861 105 7D-2 0.04130 0.00912 0.03263 0.00201 0.03664 106 8D 0 0.00475 -0.02166 0.01016 0.02039 -0.00613 107 8D+1 -0.00839 0.03583 0.00091 0.01176 0.01076 108 8D-1 0.02198 0.01127 -0.00158 -0.00128 0.00094 109 8D+2 0.00905 0.01283 0.01416 0.00267 -0.00036 110 8D-2 0.01374 0.00292 0.00794 0.00006 0.00744 111 6 Cu 1S -0.00164 -0.00161 0.00335 -0.00302 -0.00201 112 2S 0.18407 0.10713 0.13476 -0.10543 -0.01423 113 3S 0.06121 -0.15568 0.17828 -0.12095 -0.07679 114 4PX 0.01227 -0.01594 0.02429 -0.01122 -0.00167 115 4PY 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-0.05034 -0.08410 135 3S -0.09507 0.10539 -0.19910 -0.01686 -0.04353 136 4PX 0.00007 0.00253 -0.00465 0.01251 0.03006 137 4PY 0.00469 0.01849 -0.00054 0.00729 -0.01145 138 4PZ -0.01950 -0.00539 0.00560 -0.00012 0.03315 139 5PX 0.00387 0.03832 0.03791 -0.03336 -0.07265 140 5PY -0.01403 0.00519 0.02995 -0.02165 0.05301 141 5PZ 0.05596 -0.00774 -0.04282 -0.00729 -0.14643 142 6PX -0.00310 0.04153 -0.01481 0.03024 0.01911 143 6PY 0.01158 -0.01503 0.05472 -0.00910 -0.02514 144 6PZ 0.03019 0.01562 -0.00747 0.06934 -0.03497 145 7D 0 0.06186 -0.00983 0.00715 -0.05777 -0.04348 146 7D+1 -0.06107 0.05268 -0.00535 -0.03456 0.01513 147 7D-1 -0.14851 -0.05524 0.01973 0.00288 0.02265 148 7D+2 0.01229 -0.01897 0.00296 0.01963 0.06744 149 7D-2 -0.01286 0.04318 0.02533 0.03624 0.01765 150 8D 0 0.02096 -0.00474 0.00174 -0.01500 -0.01290 151 8D+1 -0.01982 0.01601 -0.00089 -0.00863 0.00018 152 8D-1 -0.04565 -0.01550 0.00803 0.00210 0.00806 153 8D+2 0.00242 -0.01112 0.00084 0.00668 0.01585 154 8D-2 -0.00506 0.01579 0.00515 0.00960 0.00531 155 8 Cu 1S -0.00164 0.00161 0.00335 -0.00301 0.00200 156 2S 0.18398 -0.10732 0.13478 -0.10538 0.01416 157 3S 0.06136 0.15561 0.17824 -0.12092 0.07665 158 4PX -0.02516 -0.01296 -0.00175 0.00139 0.00703 159 4PY -0.00265 -0.01710 -0.02687 0.00713 -0.00549 160 4PZ -0.01235 -0.00233 0.01935 -0.01288 0.00747 161 5PX 0.04710 0.07465 -0.01170 0.00420 -0.01475 162 5PY 0.02495 0.01801 0.09252 -0.02716 0.00887 163 5PZ 0.05231 -0.01473 -0.06062 0.04404 -0.04060 164 6PX 0.00164 -0.01213 0.00558 0.01092 -0.00467 165 6PY 0.01057 -0.04473 0.03053 0.00247 -0.03149 166 6PZ 0.01691 -0.01149 -0.00774 0.04997 0.02465 167 7D 0 0.08455 0.00348 -0.02478 -0.03114 -0.00729 168 7D+1 -0.01058 0.05612 0.03869 -0.04774 -0.02121 169 7D-1 0.08418 0.07247 -0.00546 0.02202 -0.01790 170 7D+2 -0.07980 -0.13022 -0.02273 -0.00734 -0.02503 171 7D-2 0.03124 -0.00674 -0.04018 0.02166 -0.01026 172 8D 0 0.02690 0.00210 -0.00860 -0.00709 -0.00155 173 8D+1 -0.00638 0.01940 0.01097 -0.01140 -0.00463 174 8D-1 0.02635 0.02490 0.00028 0.00593 -0.00343 175 8D+2 -0.02450 -0.04644 -0.00494 -0.00226 -0.00702 176 8D-2 0.00878 -0.00509 -0.01415 0.00568 -0.00372 177 9 C 1S 0.00172 0.00000 -0.05518 0.00554 0.00001 178 2S 0.00067 0.00001 0.12611 -0.01021 -0.00001 179 3S -0.01715 0.00001 0.29543 -0.02064 -0.00003 180 4PX 0.01031 0.06722 0.06747 0.09515 0.32652 181 4PY -0.01723 0.01874 -0.01021 -0.15533 0.09104 182 4PZ 0.01741 -0.02111 0.20577 0.16508 -0.10263 183 5PX 0.00337 0.01904 0.03390 0.05519 0.18528 184 5PY -0.01091 0.00531 -0.00646 -0.07892 0.05168 185 5PZ 0.00101 -0.00597 0.10219 0.10566 -0.05824 186 10 O 1S -0.00803 0.00000 0.00039 -0.00284 0.00000 187 2S 0.02184 -0.00001 -0.00244 0.00517 0.00001 188 3S 0.03105 -0.00001 -0.00086 0.02483 0.00002 189 4PX -0.04494 -0.19002 -0.06938 -0.07806 -0.27669 190 4PY 0.09392 -0.05299 0.05818 0.14473 -0.07714 191 4PZ -0.05941 0.05970 -0.16928 -0.12007 0.08696 192 5PX -0.02711 -0.10139 -0.04537 -0.05508 -0.19686 193 5PY 0.05263 -0.02827 0.04822 0.09944 -0.05489 194 5PZ -0.03943 0.03186 -0.10166 -0.08708 0.06187 86 87 88 89 90 V V V V V EIGENVALUES -- -0.09531 -0.09092 -0.05882 -0.05178 -0.03417 1 1 Cu 1S -0.00863 0.00000 -0.00398 0.00000 0.00326 2 2S -0.24431 -0.00001 -0.14326 0.00001 0.04830 3 3S 0.08284 0.00002 0.30188 -0.00003 -0.30283 4 4PX 0.00609 0.00869 -0.01969 0.03167 0.01781 5 4PY -0.01643 0.00242 0.07345 0.00882 -0.01740 6 4PZ 0.00485 -0.00273 0.00245 -0.00994 0.04125 7 5PX -0.03658 -0.05945 0.07692 -0.14516 -0.06064 8 5PY 0.06492 -0.01658 -0.25677 -0.04044 0.03313 9 5PZ -0.05905 0.01867 0.01726 0.04556 -0.16354 10 6PX -0.07695 -0.14347 0.19328 -0.44807 -0.11999 11 6PY -0.03056 -0.04002 -0.08477 -0.12483 0.57423 12 6PZ -0.27248 0.04499 0.54129 0.14065 0.12798 13 7D 0 0.03072 -0.03209 0.03533 0.00494 -0.05485 14 7D+1 0.04641 0.06215 -0.01198 -0.01237 -0.00134 15 7D-1 -0.00993 -0.01565 -0.00406 0.01244 -0.07443 16 7D+2 -0.05923 -0.03842 0.08492 0.02370 -0.01548 17 7D-2 -0.04354 0.09942 0.05106 -0.04477 -0.03457 18 8D 0 0.01033 -0.00863 0.00713 0.00077 -0.01420 19 8D+1 0.01224 0.01659 -0.00295 -0.00192 -0.00155 20 8D-1 -0.00074 -0.00376 -0.00538 0.00194 -0.01513 21 8D+2 -0.01389 -0.00952 0.02229 0.00369 -0.00456 22 8D-2 -0.00980 0.02540 0.01191 -0.00696 -0.00775 23 2 Cu 1S 0.00898 0.00585 -0.00188 0.00989 0.00204 24 2S 0.20280 0.14717 -0.00808 0.16659 0.04154 25 3S 0.30286 0.27202 -0.09929 0.51840 0.16475 26 4PX -0.03534 -0.00489 0.00489 -0.05096 0.01412 27 4PY 0.00405 0.01416 0.01825 -0.00131 0.02603 28 4PZ 0.01211 0.01577 0.00904 0.01574 0.01882 29 5PX 0.12603 0.01070 0.01531 0.18617 -0.07654 30 5PY -0.03011 -0.04357 -0.04565 -0.00152 -0.13133 31 5PZ -0.02461 -0.04340 -0.05280 -0.05107 -0.05374 32 6PX 0.04450 0.02271 0.02314 0.14085 -0.08386 33 6PY 0.02329 0.01188 -0.06421 -0.04544 -0.15482 34 6PZ 0.00668 -0.02527 -0.07829 -0.06151 -0.04652 35 7D 0 -0.02057 -0.02266 -0.00612 0.01520 0.00307 36 7D+1 -0.04008 -0.01387 0.00966 -0.03188 -0.03844 37 7D-1 0.01887 0.03812 0.01280 -0.06250 -0.01273 38 7D+2 0.07032 -0.02131 -0.02604 0.00719 -0.02200 39 7D-2 -0.01105 -0.00926 -0.04626 0.01334 0.01396 40 8D 0 -0.00713 -0.00621 -0.00135 -0.00026 0.00053 41 8D+1 -0.01395 -0.00700 0.00276 -0.00833 -0.01293 42 8D-1 0.00412 0.00940 0.00536 -0.01179 -0.00162 43 8D+2 0.02105 -0.00129 -0.00879 0.00313 -0.00573 44 8D-2 -0.00303 -0.00508 -0.01703 0.00039 0.00395 45 3 Cu 1S -0.00151 0.00297 0.00381 -0.00660 -0.00542 46 2S -0.03566 0.07358 0.04247 -0.16748 -0.00945 47 3S -0.14885 0.10484 0.29199 -0.18333 -0.09650 48 4PX -0.02923 -0.01096 -0.00080 0.00040 0.01834 49 4PY -0.00618 0.01408 0.01529 0.01250 0.05451 50 4PZ 0.00885 0.01046 0.03796 -0.00628 -0.02306 51 5PX 0.10641 0.04574 -0.00213 -0.00995 -0.06173 52 5PY 0.02461 -0.05249 -0.05047 -0.06777 -0.23109 53 5PZ -0.04378 -0.04282 -0.12923 0.07022 0.08701 54 6PX 0.01304 -0.03463 -0.02998 -0.00139 -0.01391 55 6PY 0.02468 -0.00716 -0.02441 -0.02873 -0.20915 56 6PZ -0.00741 -0.03232 -0.10378 0.02117 0.08918 57 7D 0 0.03696 0.01759 0.04113 0.04038 -0.00291 58 7D+1 -0.03001 0.00447 -0.02411 -0.00306 0.02757 59 7D-1 -0.02919 0.02754 0.02152 -0.00538 0.01346 60 7D+2 -0.00166 -0.01446 0.00948 -0.04522 0.01017 61 7D-2 0.02850 0.04058 -0.00627 0.00877 -0.00391 62 8D 0 0.00836 0.00677 0.01600 0.01074 0.00072 63 8D+1 -0.00802 0.00056 -0.00815 -0.00066 0.00970 64 8D-1 -0.00749 0.00577 0.00906 -0.00152 0.00757 65 8D+2 0.00006 -0.00353 0.00272 -0.01141 0.00066 66 8D-2 0.00798 0.01025 -0.00136 0.00264 -0.00303 67 4 Cu 1S -0.00151 -0.00297 0.00382 0.00660 -0.00542 68 2S -0.03550 -0.07361 0.04251 0.16747 -0.00945 69 3S -0.14868 -0.10490 0.29192 0.18328 -0.09664 70 4PX 0.02815 -0.00659 0.01359 0.00955 -0.05098 71 4PY 0.00981 -0.01896 0.01929 -0.00972 0.03519 72 4PZ -0.00916 -0.00496 0.03344 0.00315 -0.00129 73 5PX -0.10963 0.03001 -0.04363 -0.07657 0.19910 74 5PY -0.03558 0.07357 -0.06201 0.04367 -0.15836 75 5PZ 0.02403 0.01906 -0.11622 -0.04302 0.00506 76 6PX -0.02480 -0.01039 -0.02286 -0.02589 0.15642 77 6PY 0.01416 -0.00537 -0.02240 0.02113 -0.16165 78 6PZ 0.00443 0.04648 -0.10602 -0.01258 0.03568 79 7D 0 -0.00588 -0.02113 0.00952 -0.00917 0.02432 80 7D+1 0.03691 0.00657 0.03141 -0.04428 -0.01638 81 7D-1 0.00748 -0.04434 0.02634 -0.02635 -0.00471 82 7D+2 0.04921 -0.01652 0.00757 -0.00073 -0.01304 83 7D-2 -0.00783 0.01466 0.03218 0.03242 0.00410 84 8D 0 -0.00215 -0.00592 0.00473 -0.00272 0.00921 85 8D+1 0.00832 -0.00064 0.01155 -0.01146 -0.00384 86 8D-1 0.00186 -0.01095 0.01117 -0.00678 0.00129 87 8D+2 0.01316 -0.00538 0.00272 -0.00065 -0.00767 88 8D-2 -0.00194 0.00355 0.01122 0.00837 0.00126 89 5 Cu 1S -0.00490 0.00000 0.00102 0.00000 0.00059 90 2S -0.16355 -0.00003 0.00147 0.00000 -0.03555 91 3S -0.05583 -0.00002 -0.23042 0.00004 -0.12356 92 4PX -0.00435 0.02437 -0.00160 -0.00374 0.00206 93 4PY 0.00749 0.00679 -0.02298 -0.00104 -0.01853 94 4PZ -0.00718 -0.00765 -0.02547 0.00118 -0.00988 95 5PX 0.00358 -0.09312 0.00879 0.02109 -0.01011 96 5PY -0.02899 -0.02595 0.11806 0.00586 0.05433 97 5PZ -0.01450 0.02924 0.13269 -0.00664 0.01599 98 6PX 0.02677 0.00184 -0.01473 0.07200 0.02192 99 6PY -0.08816 0.00050 0.16415 0.02004 -0.13948 100 6PZ 0.00695 -0.00057 0.09862 -0.02261 -0.05402 101 7D 0 0.06231 0.01043 0.01608 0.01192 0.02909 102 7D+1 0.03012 -0.01194 0.01408 -0.02188 -0.00011 103 7D-1 -0.00819 -0.02452 -0.03009 0.00152 0.01008 104 7D+2 0.02599 -0.04005 0.01484 0.00664 0.03493 105 7D-2 0.01006 0.05465 -0.00261 -0.02431 0.02455 106 8D 0 0.01672 0.00392 0.00553 0.00374 0.01001 107 8D+1 0.00805 -0.00532 0.00499 -0.00671 0.00055 108 8D-1 -0.00043 -0.00622 -0.01162 -0.00003 0.00641 109 8D+2 0.00557 -0.00975 0.00581 0.00119 0.00811 110 8D-2 0.00246 0.01176 -0.00092 -0.00614 0.00703 111 6 Cu 1S 0.00523 -0.01177 0.00547 0.00141 -0.00018 112 2S 0.11463 -0.31574 0.04713 0.01465 0.03891 113 3S 0.18723 -0.29697 0.16351 0.11590 -0.12795 114 4PX -0.00282 0.03698 -0.00977 -0.00772 0.03377 115 4PY -0.03011 0.01356 -0.05056 -0.00427 0.00145 116 4PZ 0.00526 -0.00577 -0.03880 -0.01032 -0.03020 117 5PX 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-0.04470 -0.01217 137 4PY 0.02206 -0.01695 0.01486 -0.02536 0.01870 138 4PZ -0.00817 -0.01262 0.01285 0.01431 0.02707 139 5PX -0.08717 0.00999 -0.01728 0.15691 0.08708 140 5PY -0.08951 0.04933 -0.05473 0.09715 -0.08575 141 5PZ 0.04226 0.03690 -0.04259 -0.05667 -0.10513 142 6PX -0.03864 0.03500 -0.02757 0.10996 0.10722 143 6PY 0.00013 0.00420 -0.07830 0.11528 -0.10153 144 6PZ 0.03276 0.00715 -0.06235 -0.01724 -0.10653 145 7D 0 -0.02342 0.02084 -0.00540 0.02626 -0.03375 146 7D+1 -0.02723 0.01554 0.01280 -0.03393 0.01951 147 7D-1 -0.00894 -0.03240 -0.00304 0.03074 0.01718 148 7D+2 0.02008 0.03085 -0.05394 -0.04981 0.01887 149 7D-2 0.07540 -0.00452 -0.00087 0.01085 -0.01256 150 8D 0 -0.00933 0.00771 -0.00180 0.00831 -0.01077 151 8D+1 -0.00794 0.00345 0.00520 -0.00490 0.00509 152 8D-1 -0.00330 -0.00637 -0.00050 0.00726 0.00672 153 8D+2 0.00716 0.00717 -0.01934 -0.00851 0.00532 154 8D-2 0.02243 -0.00633 0.00094 -0.00048 -0.00172 155 8 Cu 1S 0.00523 0.01177 0.00547 -0.00141 -0.00019 156 2S 0.11458 0.31578 0.04711 -0.01465 0.03890 157 3S 0.18730 0.29707 0.16342 -0.11588 -0.12802 158 4PX 0.01904 0.03541 0.01008 -0.00191 -0.04046 159 4PY -0.02402 0.00660 -0.04503 0.00159 -0.01923 160 4PZ -0.00160 -0.01696 -0.04503 0.01335 -0.00688 161 5PX -0.07581 -0.18260 -0.02733 0.00680 0.16482 162 5PY 0.08647 -0.01076 0.15172 0.02004 0.05987 163 5PZ 0.01732 0.09250 0.14954 -0.05601 0.03106 164 6PX -0.01188 -0.02235 -0.10013 0.09955 0.15436 165 6PY 0.03083 0.03684 0.08071 0.12736 0.00890 166 6PZ 0.05299 0.04192 0.00032 -0.01955 0.07292 167 7D 0 0.01052 -0.02768 0.01225 -0.00541 -0.00365 168 7D+1 0.00831 -0.01510 -0.04936 -0.01852 0.01435 169 7D-1 0.01476 0.00560 0.02733 -0.02140 -0.01912 170 7D+2 -0.00088 0.02527 -0.00123 0.00386 -0.00557 171 7D-2 -0.06625 0.03720 -0.04247 0.01075 -0.01080 172 8D 0 0.00006 -0.00954 0.00497 0.00085 -0.00149 173 8D+1 0.00119 -0.00803 -0.01516 -0.00366 0.00222 174 8D-1 0.00562 0.00097 0.01249 -0.00593 -0.00106 175 8D+2 -0.00045 0.01267 -0.00168 0.00379 -0.00393 176 8D-2 -0.01967 0.00858 -0.01361 0.00268 -0.00464 177 9 C 1S -0.01515 0.00000 -0.01538 0.00000 0.00358 178 2S 0.03058 0.00000 0.03266 0.00000 -0.01572 179 3S 0.09713 0.00000 0.05994 0.00000 0.00354 180 4PX 0.10683 0.05671 -0.12582 -0.37364 0.09005 181 4PY -0.14706 0.01580 0.21362 -0.10413 -0.16339 182 4PZ 0.20935 -0.01781 -0.21109 0.11736 0.14172 183 5PX 0.06218 0.04028 -0.07472 -0.22266 0.06582 184 5PY -0.08361 0.01122 0.11582 -0.06206 -0.10382 185 5PZ 0.12360 -0.01264 -0.13514 0.06994 0.11748 186 10 O 1S 0.01021 0.00000 0.00790 0.00000 0.01752 187 2S -0.02942 0.00000 -0.01555 0.00000 -0.04931 188 3S -0.04007 -0.00001 -0.05822 0.00000 -0.07400 189 4PX -0.08402 -0.10217 0.08875 0.18288 -0.03076 190 4PY 0.11247 -0.02847 -0.16341 0.05097 0.04261 191 4PZ -0.16748 0.03209 0.13763 -0.05745 -0.06012 192 5PX -0.05913 -0.07161 0.06900 0.15307 -0.02925 193 5PY 0.09167 -0.01995 -0.13177 0.04267 0.04650 194 5PZ -0.10677 0.02249 0.10280 -0.04808 -0.05185 91 92 93 94 95 V V V V V EIGENVALUES -- -0.02684 -0.01278 -0.01255 0.00051 0.00058 1 1 Cu 1S -0.00159 -0.00072 0.00000 0.00002 0.00048 2 2S -0.02112 0.00544 0.00000 0.00003 0.00044 3 3S -0.17362 0.08006 0.00010 0.00658 0.14348 4 4PX -0.01366 -0.00472 -0.06414 0.00676 -0.00494 5 4PY -0.02258 -0.00546 -0.01787 0.00191 -0.00062 6 4PZ -0.06352 -0.02009 0.02012 -0.00287 -0.01510 7 5PX 0.05256 0.01995 0.28731 0.04150 0.03867 8 5PY 0.06929 0.01855 0.08008 0.00989 -0.02666 9 5PZ 0.22877 0.08081 -0.09011 -0.00771 0.10617 10 6PX 0.13562 -0.16601 1.48787 1.04421 0.21351 11 6PY -0.04001 0.44153 0.41489 0.28890 0.01401 12 6PZ 0.39647 -0.13129 -0.46742 -0.28654 0.86494 13 7D 0 -0.03213 0.01209 -0.01840 -0.02025 0.03836 14 7D+1 -0.00350 -0.01866 0.02768 0.03894 0.00525 15 7D-1 -0.04575 0.00805 0.01958 0.00268 -0.00488 16 7D+2 -0.00065 0.05644 0.02866 -0.00025 0.04257 17 7D-2 -0.01564 0.03865 -0.02676 0.02907 0.02214 18 8D 0 -0.00717 0.00456 -0.00400 -0.00507 0.00989 19 8D+1 0.00029 -0.00485 0.00565 0.00974 0.00248 20 8D-1 -0.01286 0.00164 0.00560 0.00093 -0.00193 21 8D+2 -0.00052 0.01715 0.00862 0.00037 0.00881 22 8D-2 -0.00472 0.01139 -0.00975 0.00637 0.00413 23 2 Cu 1S 0.00067 0.00573 -0.00152 0.00371 -0.00171 24 2S -0.01423 0.06159 0.07815 0.07098 -0.00484 25 3S -0.02713 0.39726 -0.41625 -0.08981 -0.12832 26 4PX -0.01165 -0.03090 0.03706 -0.00167 0.01068 27 4PY -0.00357 0.03848 -0.03115 0.01954 0.00417 28 4PZ 0.00565 -0.03205 0.00733 0.02015 0.03596 29 5PX 0.03261 0.11942 -0.10464 0.03820 -0.02788 30 5PY 0.01244 -0.15894 0.08831 -0.09209 -0.03030 31 5PZ -0.03858 0.12969 -0.06017 -0.10177 -0.17273 32 6PX -0.02114 0.23001 -0.30861 0.01611 -0.12639 33 6PY 0.03623 -0.27193 0.13939 0.00415 -0.08509 34 6PZ -0.14421 0.14205 -0.10986 -0.15258 -0.38329 35 7D 0 -0.03459 0.01109 0.02552 0.02502 -0.02080 36 7D+1 0.02097 0.01900 -0.00909 0.02490 0.02006 37 7D-1 -0.01246 -0.01453 -0.03740 0.01959 0.02219 38 7D+2 0.01853 -0.01599 -0.00990 0.00350 0.00297 39 7D-2 0.00001 0.00522 0.03425 -0.00891 0.00759 40 8D 0 -0.01031 0.00191 0.00581 0.00542 -0.00424 41 8D+1 0.00586 0.00663 -0.00041 0.00197 0.00225 42 8D-1 -0.00296 -0.00471 -0.01077 0.00387 0.00658 43 8D+2 0.00525 -0.00289 -0.00536 0.00003 0.00061 44 8D-2 -0.00028 -0.00347 0.01460 -0.00307 0.00050 45 3 Cu 1S 0.00486 0.00062 -0.00667 -0.00374 0.00098 46 2S 0.01726 -0.05339 -0.02232 -0.08640 -0.02042 47 3S 0.19850 -0.07760 -0.48827 -0.45661 0.17314 48 4PX -0.01558 0.04909 -0.00926 -0.00439 -0.05156 49 4PY 0.00127 -0.01855 0.01824 0.00301 -0.00899 50 4PZ 0.04477 0.01845 -0.04941 -0.01773 0.00173 51 5PX 0.04678 -0.19686 0.02007 0.02337 0.20716 52 5PY -0.02400 0.06668 -0.07042 -0.01130 0.03170 53 5PZ -0.15877 -0.06072 0.16711 0.08456 0.02088 54 6PX -0.00664 -0.16004 -0.27252 -0.06327 0.22982 55 6PY -0.02443 0.02821 -0.07902 0.02880 0.03954 56 6PZ -0.17964 -0.14582 0.30434 0.16277 -0.09070 57 7D 0 -0.00212 0.00069 -0.01027 0.02744 -0.00100 58 7D+1 -0.02450 -0.00300 -0.04793 -0.00612 0.02073 59 7D-1 -0.01824 -0.00624 0.00098 -0.00956 -0.00438 60 7D+2 -0.01420 -0.00290 -0.01270 -0.00206 0.01841 61 7D-2 0.00360 0.02352 0.01765 0.00723 0.02781 62 8D 0 0.00430 0.00190 -0.00850 0.00343 -0.00052 63 8D+1 -0.00894 0.00233 -0.01188 -0.00073 -0.00195 64 8D-1 -0.00548 -0.00239 0.00148 -0.00014 -0.00192 65 8D+2 -0.00272 -0.00307 -0.00100 -0.00082 0.00531 66 8D-2 0.00267 0.00193 0.00480 0.00147 0.00722 67 4 Cu 1S 0.00486 0.00060 0.00667 0.00381 0.00065 68 2S 0.01726 -0.05345 0.02222 0.08422 -0.02799 69 3S 0.19860 -0.07853 0.48809 0.47006 0.13184 70 4PX 0.03422 -0.01579 0.02851 0.01144 0.04044 71 4PY 0.01514 -0.03658 -0.01294 -0.00057 0.01701 72 4PZ 0.02913 0.03873 0.04343 0.01417 -0.02880 73 5PX -0.10616 0.07408 -0.10836 -0.04716 -0.14536 74 5PY -0.06661 0.14200 0.04603 0.00233 -0.06801 75 5PZ -0.11075 -0.14547 -0.13958 -0.06913 0.13937 76 6PX -0.07980 0.02167 -0.39067 -0.13716 -0.21677 77 6PY -0.04485 0.07889 -0.10562 -0.08650 -0.08068 78 6PZ -0.15657 -0.20256 -0.09638 -0.10093 0.06230 79 7D 0 -0.02665 -0.00078 0.04269 -0.00654 0.02318 80 7D+1 0.01443 -0.00412 -0.00361 -0.02576 -0.01887 81 7D-1 0.00051 0.00684 -0.02540 -0.00485 -0.00570 82 7D+2 0.01095 0.01982 -0.01986 -0.01419 0.02449 83 7D-2 -0.01064 -0.01246 0.00009 0.00153 -0.00641 84 8D 0 -0.00599 0.00185 0.01298 -0.00127 0.00013 85 8D+1 0.00757 0.00176 0.00489 -0.00291 -0.00316 86 8D-1 0.00174 -0.00017 -0.00529 -0.00176 0.00004 87 8D+2 0.00669 0.00086 -0.00427 -0.00105 0.00880 88 8D-2 -0.00141 -0.00453 -0.00108 0.00058 0.00100 89 5 Cu 1S -0.00870 -0.00090 0.00000 0.00026 0.00584 90 2S -0.02426 0.00777 0.00001 0.00572 0.12875 91 3S -0.38019 0.06202 0.00005 0.00630 0.14362 92 4PX 0.03006 0.00145 0.00312 0.06932 -0.01284 93 4PY -0.03527 0.00741 0.00088 0.02016 0.01536 94 4PZ 0.06444 0.01125 -0.00098 -0.02264 -0.01569 95 5PX -0.11350 -0.00016 -0.06595 -0.32625 0.07170 96 5PY 0.13228 -0.03318 -0.01842 -0.09470 -0.06466 97 5PZ -0.24422 -0.03036 0.02072 0.10866 0.11642 98 6PX -0.15076 0.02208 -0.33331 -0.66357 0.08273 99 6PY 0.12933 -0.11358 -0.09293 -0.18732 -0.03111 100 6PZ -0.36558 -0.03199 0.10469 0.21511 0.12547 101 7D 0 0.00093 -0.00869 -0.01736 -0.00933 -0.03257 102 7D+1 -0.00693 -0.00862 0.02742 0.01217 -0.03172 103 7D-1 0.01008 0.02084 0.01366 0.00261 0.01043 104 7D+2 0.00974 -0.00954 0.01845 0.00199 0.01807 105 7D-2 0.00999 0.00218 -0.01117 0.00761 0.01717 106 8D 0 -0.00309 -0.00476 -0.00592 0.00208 -0.00614 107 8D+1 -0.00584 -0.00387 0.00958 -0.00363 -0.00440 108 8D-1 0.01014 0.00284 0.00380 -0.00293 -0.00013 109 8D+2 0.00111 -0.00007 0.00478 -0.00429 0.00255 110 8D-2 0.00467 0.00130 -0.00131 0.00472 0.00156 111 6 Cu 1S -0.00362 -0.00239 -0.00347 0.00478 -0.00244 112 2S 0.03706 0.00605 -0.00022 0.07968 0.00517 113 3S -0.11291 -0.10997 -0.22076 0.02376 -0.20013 114 4PX 0.00681 0.04166 0.00154 0.00502 0.05268 115 4PY 0.04178 0.00305 0.03079 -0.03612 -0.00322 116 4PZ -0.03474 0.00035 0.01157 0.02325 0.01317 117 5PX -0.01382 -0.16572 -0.04107 0.01460 -0.22525 118 5PY -0.14081 -0.01080 -0.11441 0.19972 0.01750 119 5PZ 0.12005 -0.00620 -0.01682 -0.10836 -0.06173 120 6PX -0.05197 -0.12733 -0.23383 -0.18403 -0.38375 121 6PY -0.16713 -0.03616 -0.17184 0.44930 -0.05225 122 6PZ 0.02240 -0.03559 0.20252 0.01775 -0.23190 123 7D 0 0.01079 0.01834 -0.00097 -0.00393 0.00033 124 7D+1 0.03030 -0.01557 0.01377 0.02712 0.00499 125 7D-1 0.03234 0.01659 -0.03125 -0.00051 0.01493 126 7D+2 0.01652 -0.00432 0.01471 0.02167 -0.00143 127 7D-2 -0.02247 0.00498 0.03375 -0.04091 0.01217 128 8D 0 0.00497 0.00441 -0.00173 -0.00111 0.00140 129 8D+1 0.00768 -0.00259 0.00077 0.00482 -0.00100 130 8D-1 0.01446 0.00400 -0.01215 -0.00236 0.00035 131 8D+2 0.00734 -0.00293 0.00850 0.00086 -0.00431 132 8D-2 -0.00650 -0.00175 0.00943 -0.00985 0.00145 133 7 Cu 1S 0.00067 0.00572 0.00153 -0.00384 -0.00137 134 2S -0.01424 0.06175 -0.07803 -0.07110 0.00147 135 3S -0.02722 0.39661 0.41698 0.07806 -0.13591 136 4PX 0.01286 -0.01372 0.00726 -0.00179 0.00995 137 4PY 0.00326 0.04320 0.04359 -0.02031 0.00574 138 4PZ -0.00205 -0.03740 -0.02133 -0.01551 0.03779 139 5PX -0.04934 0.06096 0.00081 0.03207 -0.06146 140 5PY -0.01041 -0.17508 -0.11763 0.10921 -0.04869 141 5PZ -0.01281 0.14788 0.09311 0.06332 -0.16951 142 6PX -0.07927 0.04367 -0.09139 0.08741 -0.08388 143 6PY 0.01997 -0.32331 -0.25135 0.02018 -0.07306 144 6PZ -0.12577 0.20006 0.23583 0.08184 -0.40811 145 7D 0 -0.00095 0.01459 -0.00116 -0.03534 0.01388 146 7D+1 -0.03458 0.01049 -0.02488 -0.01065 -0.03177 147 7D-1 -0.03037 -0.00626 0.00225 -0.00658 0.00821 148 7D+2 -0.00212 -0.00006 -0.04436 0.01339 -0.01372 149 7D-2 -0.00337 -0.02491 0.02838 -0.00842 -0.00127 150 8D 0 -0.00053 0.00398 -0.00129 -0.00473 0.00149 151 8D+1 -0.01024 0.00311 -0.00440 -0.00400 -0.00604 152 8D-1 -0.00837 -0.00545 -0.00115 -0.00191 0.00343 153 8D+2 -0.00112 -0.00348 -0.01429 0.00278 -0.00382 154 8D-2 -0.00066 -0.00479 0.01287 -0.00262 0.00169 155 8 Cu 1S -0.00362 -0.00239 0.00347 -0.00498 -0.00201 156 2S 0.03707 0.00609 0.00022 -0.07890 0.01219 157 3S -0.11280 -0.11027 0.22055 -0.04135 -0.19747 158 4PX -0.04311 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178 2S 0.02133 -0.04990 -0.00004 0.00020 0.00460 179 3S 0.03042 -0.13723 -0.00013 -0.00067 -0.01548 180 4PX 0.02908 -0.05971 -0.20586 0.13081 -0.03716 181 4PY -0.02868 0.05734 -0.05728 0.03917 0.05052 182 4PZ 0.06725 -0.13987 0.06450 -0.04391 -0.05157 183 5PX 0.01456 -0.04698 -0.17922 0.09977 -0.02881 184 5PY -0.01911 0.04240 -0.04989 0.02982 0.03744 185 5PZ 0.02952 -0.11256 0.05616 -0.03361 -0.04178 186 10 O 1S -0.00498 0.00655 0.00001 0.00004 0.00079 187 2S 0.01213 -0.01404 -0.00001 -0.00008 -0.00183 188 3S 0.03137 -0.04400 -0.00005 -0.00004 -0.00059 189 4PX -0.02057 0.01903 0.12279 -0.10823 0.02489 190 4PY 0.04531 -0.01498 0.03419 -0.03131 -0.01885 191 4PZ -0.02537 0.04767 -0.03851 0.03631 0.04438 192 5PX -0.01766 0.02084 0.10474 -0.08505 0.01933 193 5PY 0.03326 -0.02358 0.02915 -0.02474 -0.01802 194 5PZ -0.02679 0.04573 -0.03284 0.02837 0.03130 96 97 98 99 100 V V V V V EIGENVALUES -- 0.01380 0.01941 0.02218 0.03134 0.03237 1 1 Cu 1S 0.00000 0.00160 0.00268 0.00231 0.00000 2 2S 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-0.00535 0.00081 -0.00190 -0.00946 23 2 Cu 1S 0.00106 -0.00242 -0.00326 0.00024 0.00194 24 2S 0.01550 -0.01756 -0.13449 -0.09560 -0.01841 25 3S -0.08336 0.11661 -0.72423 -0.75745 -0.56919 26 4PX 0.02266 0.01604 0.00171 -0.00206 -0.01172 27 4PY 0.02906 -0.00287 -0.00314 -0.00207 0.02640 28 4PZ 0.03008 -0.01007 0.00563 0.00891 -0.01181 29 5PX -0.09047 -0.09012 0.03075 0.04890 0.09804 30 5PY -0.14075 0.02991 0.00612 0.01709 -0.13877 31 5PZ -0.14027 0.03748 -0.02162 -0.04422 0.03974 32 6PX -0.27174 -0.24991 0.56729 0.83112 0.20351 33 6PY -0.11597 -0.17109 -0.34642 0.15857 -0.69990 34 6PZ -0.36664 0.22337 0.15595 -0.42298 0.10009 35 7D 0 -0.03107 -0.01941 0.01451 0.00847 0.00742 36 7D+1 -0.00905 -0.01306 0.01102 0.01739 -0.01613 37 7D-1 -0.01915 -0.02408 -0.00204 -0.00797 -0.01484 38 7D+2 -0.00513 0.00075 -0.00734 -0.03200 0.00657 39 7D-2 0.00150 -0.00127 0.00180 0.01109 0.04464 40 8D 0 -0.00495 -0.00388 0.00449 0.00295 0.00127 41 8D+1 -0.00384 0.00049 0.00265 0.00328 -0.00053 42 8D-1 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62 8D 0 0.00269 -0.00434 -0.00278 -0.00221 -0.00288 63 8D+1 0.00159 -0.00353 0.00246 0.00784 0.00256 64 8D-1 0.00414 -0.00052 -0.00190 0.00226 -0.00497 65 8D+2 0.00083 0.00175 0.00386 -0.00162 0.00735 66 8D-2 0.00772 -0.00260 -0.00485 -0.00489 -0.00109 67 4 Cu 1S -0.00041 -0.00042 -0.00148 -0.00246 -0.00194 68 2S -0.02368 -0.05853 -0.02073 -0.00033 -0.05264 69 3S -0.04886 -0.36433 -0.00764 0.20952 -0.32910 70 4PX 0.00986 -0.00966 0.00095 -0.02554 -0.00147 71 4PY -0.04337 0.03114 0.00463 -0.00245 0.02180 72 4PZ -0.01547 0.01326 -0.00028 -0.00379 -0.01041 73 5PX -0.04842 0.05578 -0.01215 0.10886 0.00491 74 5PY 0.20035 -0.16715 -0.02470 0.01787 -0.08073 75 5PZ 0.07929 -0.08789 0.01618 0.04390 0.04120 76 6PX -0.26919 -0.01523 -0.29709 0.11879 -0.28342 77 6PY 0.22867 -0.54298 -0.32755 0.17026 -0.36359 78 6PZ 0.28672 -0.32681 -0.06670 0.09667 0.34693 79 7D 0 -0.01471 -0.02259 -0.00351 0.01816 0.00135 80 7D+1 0.02229 0.00030 -0.01136 -0.00809 0.02004 81 7D-1 -0.01161 -0.02755 -0.03639 -0.00681 0.02584 82 7D+2 -0.03195 0.00291 -0.01601 -0.02343 -0.01593 83 7D-2 0.02256 0.02068 -0.00482 -0.00820 -0.02252 84 8D 0 -0.00482 -0.00513 0.00020 0.00429 -0.00088 85 8D+1 0.00272 -0.00173 -0.00171 -0.00251 0.00326 86 8D-1 -0.00588 -0.00190 -0.00616 -0.00255 0.00836 87 8D+2 -0.00462 -0.00095 -0.00273 -0.00803 -0.00257 88 8D-2 0.00091 0.00276 0.00272 -0.00155 -0.00261 89 5 Cu 1S 0.00000 0.00154 -0.00360 -0.00260 0.00000 90 2S 0.00002 0.08558 -0.12906 0.11854 -0.00004 91 3S 0.00021 0.63840 -0.45659 1.16636 -0.00042 92 4PX -0.01740 -0.00868 -0.00095 0.00520 -0.00485 93 4PY -0.00484 0.05193 -0.00077 0.00105 -0.00135 94 4PZ 0.00546 0.01842 -0.00371 0.01750 0.00152 95 5PX 0.07604 0.03403 0.02358 -0.03585 -0.00552 96 5PY 0.02117 -0.24798 -0.03386 0.00921 -0.00154 97 5PZ -0.02387 -0.11147 0.04506 -0.10595 0.00175 98 6PX 0.19878 0.05096 0.34149 -0.20571 -0.01025 99 6PY 0.05545 -0.68408 -0.31043 0.31197 -0.00334 100 6PZ -0.06241 -0.44428 0.81169 -0.37916 0.00299 101 7D 0 0.00799 0.00667 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-0.00476 84 8D 0 -0.00577 0.00159 -0.00111 -0.00184 -0.00088 85 8D+1 -0.01295 -0.00333 -0.00080 0.00200 0.00008 86 8D-1 0.00314 -0.00121 -0.00038 -0.00033 -0.00521 87 8D+2 -0.00306 -0.00026 -0.00571 -0.00326 0.00223 88 8D-2 0.00104 -0.00113 -0.00382 -0.00207 -0.00001 89 5 Cu 1S -0.00253 -0.00015 0.00000 0.00249 0.00000 90 2S -0.12338 0.05067 0.00020 0.00893 0.00000 91 3S -0.36176 0.13428 0.00124 -0.57741 0.00010 92 4PX 0.00764 0.00017 0.01148 -0.01016 -0.01214 93 4PY -0.01042 -0.02839 0.00308 0.00471 -0.00338 94 4PZ 0.01510 -0.02445 -0.00369 -0.02817 0.00381 95 5PX -0.04518 -0.00955 -0.04638 0.06012 0.04746 96 5PY 0.06120 0.16624 -0.01218 -0.04434 0.01324 97 5PZ -0.08969 0.11630 0.01491 0.15211 -0.01494 98 6PX 0.22491 -0.27782 0.61652 -0.20329 -0.58314 99 6PY 0.22974 0.94285 0.17532 1.50474 -0.16256 100 6PZ 0.92139 -0.03941 -0.19442 0.68686 0.18304 101 7D 0 -0.03040 0.00245 0.01764 -0.01710 -0.00403 102 7D+1 -0.01771 0.01144 -0.02684 -0.00033 0.00717 103 7D-1 -0.00090 -0.01814 -0.01743 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4PZ -0.06076 -0.01549 0.03923 0.01713 -0.01912 7 5PX 0.11362 -0.25184 -0.03273 0.37803 0.04910 8 5PY 0.07977 -0.07000 -0.12921 0.10538 0.01064 9 5PZ 0.42821 0.08101 -0.21962 -0.11853 0.15644 10 6PX 0.08537 4.35077 -0.52056 1.92807 1.31776 11 6PY 2.87985 1.22403 2.44043 0.53478 -0.89834 12 6PZ 2.89495 -1.35277 0.50346 -0.60194 3.07236 13 7D 0 0.01336 0.00703 0.02412 -0.00249 -0.01536 14 7D+1 -0.00489 -0.01148 0.00199 0.00384 -0.00543 15 7D-1 0.03907 -0.00383 0.05927 0.00200 -0.00636 16 7D+2 -0.00093 -0.00475 -0.01891 0.00279 -0.00472 17 7D-2 0.01320 0.00012 0.00856 -0.00187 -0.00464 18 8D 0 0.00450 0.00184 0.00442 -0.00056 -0.00274 19 8D+1 0.00198 -0.00292 0.00217 0.00072 -0.00074 20 8D-1 0.00333 -0.00127 0.00785 0.00096 -0.00200 21 8D+2 -0.00090 -0.00169 -0.00533 0.00154 -0.00070 22 8D-2 0.00039 0.00075 -0.00076 -0.00193 -0.00110 23 2 Cu 1S -0.00242 0.00090 -0.00203 0.00156 -0.00012 24 2S -0.00045 -0.00586 0.00481 0.00349 0.01989 25 3S 0.51469 -1.00479 0.37712 -0.34938 0.22831 26 4PX -0.01902 -0.04205 -0.00152 0.03121 -0.00514 27 4PY -0.00517 0.00154 -0.01631 -0.01342 -0.00192 28 4PZ -0.01006 -0.00755 -0.01025 -0.02615 0.01781 29 5PX 0.08796 0.24247 0.01307 -0.14731 0.05240 30 5PY 0.01972 -0.03571 0.09299 0.07307 0.02463 31 5PZ 0.08377 0.01914 0.05994 0.11867 -0.11863 32 6PX -0.31435 0.22791 -0.05948 0.67057 -0.15244 33 6PY -0.77385 0.77973 -0.48072 -0.20951 0.55199 34 6PZ -0.28926 0.49276 -0.53430 0.63401 -2.87801 35 7D 0 -0.02184 -0.00405 0.01085 0.02194 -0.00644 36 7D+1 0.02175 -0.01578 0.01054 -0.01693 0.03599 37 7D-1 -0.01012 0.02069 0.00356 -0.02773 -0.01991 38 7D+2 0.02481 0.00488 -0.00403 -0.01998 -0.00074 39 7D-2 0.01791 -0.03042 0.01452 0.02522 -0.00437 40 8D 0 -0.00511 -0.00389 0.00457 0.00457 -0.00144 41 8D+1 0.00501 -0.00352 0.00165 0.00214 0.00645 42 8D-1 -0.00301 0.00316 -0.00138 -0.00600 -0.00181 43 8D+2 0.00629 0.00544 -0.00164 -0.00890 -0.00075 44 8D-2 0.00354 -0.00885 0.00370 0.00981 -0.00157 45 3 Cu 1S -0.00201 0.00058 0.00015 0.00187 0.00004 46 2S 0.03751 0.08856 -0.01318 0.01782 -0.01853 47 3S 0.97812 0.47199 -0.09083 0.05707 -0.18459 48 4PX -0.00753 0.00625 0.00819 0.01096 0.01401 49 4PY -0.02924 -0.00982 -0.02413 0.01659 0.00290 50 4PZ 0.02903 0.04270 -0.03415 -0.01129 0.00579 51 5PX 0.03585 -0.03668 -0.04949 -0.04628 -0.07482 52 5PY 0.16193 0.03363 0.18754 -0.07737 -0.03937 53 5PZ -0.10194 -0.22099 0.19725 0.04077 -0.02891 54 6PX -0.15414 -0.92559 0.10948 -1.41907 -1.87554 55 6PY -1.02476 -0.37042 0.00687 -0.72613 0.81748 56 6PZ 0.31843 0.03597 -0.52695 -1.65980 0.96642 57 7D 0 0.00233 -0.00293 -0.02968 -0.05174 0.01796 58 7D+1 -0.01614 0.01020 0.01183 -0.02020 -0.02797 59 7D-1 -0.05115 -0.00898 0.00370 0.00493 0.01138 60 7D+2 -0.01121 -0.00151 -0.01808 0.01645 -0.01776 61 7D-2 0.01316 -0.00464 0.00645 0.01225 0.02524 62 8D 0 0.00495 0.00627 -0.00754 -0.01334 0.00538 63 8D+1 -0.00739 0.00373 0.00377 -0.00346 -0.00338 64 8D-1 -0.01389 -0.00497 0.00297 0.00413 -0.00021 65 8D+2 -0.00046 0.00084 -0.00180 0.00341 -0.00369 66 8D-2 0.00309 -0.00249 -0.00019 0.00182 0.00322 67 4 Cu 1S -0.00201 -0.00059 0.00015 -0.00187 0.00001 68 2S 0.03824 -0.08823 -0.01320 -0.01786 -0.01930 69 3S 0.98192 -0.46363 -0.09082 -0.05772 -0.17083 70 4PX 0.03483 -0.02279 -0.01253 0.02153 -0.00824 71 4PY -0.01753 0.00497 -0.02991 -0.00752 -0.00250 72 4PZ 0.01610 -0.03727 -0.02764 0.00113 0.01295 73 5PX -0.15709 0.10694 0.05113 -0.09061 0.05687 74 5PY 0.10846 -0.01271 0.21561 0.03902 -0.00641 75 5PZ -0.04325 0.19808 0.16567 0.00197 -0.07091 76 6PX 0.77021 -0.83568 -0.36225 -0.44835 1.43006 77 6PY -0.76843 -0.12788 -0.12477 0.20904 1.64342 78 6PZ 0.02686 0.51968 -0.37693 2.24739 -0.07521 79 7D 0 -0.02284 -0.00355 -0.00931 0.03695 -0.01009 80 7D+1 0.02143 0.00054 -0.02432 0.04478 0.01502 81 7D-1 -0.02316 0.01160 0.00211 0.00263 0.03730 82 7D+2 0.03025 0.00463 -0.01417 -0.00806 0.02023 83 7D-2 -0.02746 0.00668 -0.02277 -0.00956 -0.00668 84 8D 0 -0.00563 -0.00508 -0.00095 0.00795 -0.00016 85 8D+1 0.00948 -0.00583 -0.00723 0.01224 0.00524 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0.00000 0.00176 187 2S -0.00028 -0.00001 0.00690 0.00000 -0.00301 188 3S -0.00068 -0.00002 0.01939 0.00000 -0.02064 189 4PX -0.00961 0.07012 -0.02062 0.00494 -0.01705 190 4PY -0.00270 0.01950 0.03060 0.00140 0.01811 191 4PZ 0.00263 -0.02196 -0.03881 -0.00160 -0.04038 192 5PX -0.00778 0.05413 -0.01855 -0.00386 -0.01182 193 5PY -0.00215 0.01504 0.03514 -0.00104 0.02676 194 5PZ 0.00216 -0.01695 -0.02816 0.00118 -0.01448 116 117 118 119 120 V V V V V EIGENVALUES -- 0.08566 0.09872 0.10089 0.11247 0.11474 1 1 Cu 1S 0.00003 0.00000 -0.00377 -0.00100 -0.00294 2 2S -0.00093 0.00002 -0.05199 0.07784 0.06735 3 3S 0.01588 0.00098 0.45825 1.53979 3.21996 4 4PX -0.00600 0.00295 0.01369 0.00020 -0.00138 5 4PY -0.00206 0.00081 -0.00759 0.00184 0.00822 6 4PZ 0.00118 -0.00091 0.03686 0.00230 0.00288 7 5PX 0.07887 0.03526 -0.07967 0.02975 0.04620 8 5PY 0.02336 0.00987 -0.02740 0.00517 -0.20079 9 5PZ -0.02036 -0.01117 -0.27824 0.09920 -0.03100 10 6PX 1.09614 2.82065 -0.30757 5.47634 -4.68065 11 6PY 0.43749 0.78697 3.72283 -1.89087 10.33839 12 6PZ -0.65784 -0.87876 2.32628 15.76560 -5.71974 13 7D 0 0.01352 0.00264 0.03452 0.00333 -0.06921 14 7D+1 -0.02021 -0.00830 -0.00042 0.00525 -0.02351 15 7D-1 -0.00442 0.01276 0.01369 -0.00003 0.00578 16 7D+2 -0.00199 0.02353 0.04070 -0.00780 -0.05027 17 7D-2 -0.00704 -0.04185 0.02931 -0.00519 -0.02616 18 8D 0 0.00384 0.00097 0.00813 0.00121 -0.01960 19 8D+1 -0.00547 -0.00255 0.00121 0.00006 -0.00089 20 8D-1 -0.00171 0.00288 -0.00337 0.00102 -0.00757 21 8D+2 -0.00141 0.00543 0.01194 0.00078 -0.02052 22 8D-2 -0.00112 -0.01005 0.00595 0.00082 -0.01489 23 2 Cu 1S -0.00043 -0.00021 -0.00156 0.00225 0.00057 24 2S -0.05907 -0.01496 0.02538 0.01430 0.05758 25 3S -1.79301 -1.20437 0.69960 -1.01455 1.59455 26 4PX 0.00597 -0.03226 -0.01802 0.00626 0.01121 27 4PY -0.01270 -0.02474 -0.00712 -0.00471 0.02622 28 4PZ -0.00566 -0.02902 0.01971 0.00217 0.01694 29 5PX 0.01387 0.30854 0.10837 0.07866 -0.13042 30 5PY 0.10467 0.21332 0.02675 -0.01283 -0.35023 31 5PZ 0.02916 0.18432 -0.18890 -0.15005 -0.10162 32 6PX -0.41877 -0.80228 -0.42797 -0.17698 -0.07190 33 6PY -0.89772 -0.18797 -0.34267 -0.26842 -2.05643 34 6PZ 2.91492 -0.01914 -0.00976 -2.36838 1.71859 35 7D 0 -0.01701 0.01150 0.02208 -0.01567 -0.01493 36 7D+1 -0.00840 0.01305 0.00640 -0.00748 0.00356 37 7D-1 0.01673 0.01093 0.02287 0.02794 -0.01385 38 7D+2 0.00974 0.02182 -0.00177 -0.01144 -0.02404 39 7D-2 0.01325 0.00845 -0.00431 0.01715 0.03122 40 8D 0 -0.00011 0.00147 0.00434 -0.00394 0.00084 41 8D+1 0.00172 0.00589 0.00026 0.00186 -0.00257 42 8D-1 0.00271 0.00027 0.00080 0.00535 -0.00677 43 8D+2 -0.00104 0.00245 0.00047 -0.00307 -0.00380 44 8D-2 0.00013 -0.00099 -0.00065 0.00178 0.00910 45 3 Cu 1S 0.00079 -0.00111 0.00233 0.00231 0.00351 46 2S 0.01333 -0.03320 0.02982 0.08264 0.02499 47 3S -0.41206 -0.57759 0.03096 4.09123 -2.24089 48 4PX -0.01657 0.00322 0.00527 -0.01965 0.00587 49 4PY 0.00540 -0.05216 -0.03068 0.01313 0.02089 50 4PZ 0.00550 -0.01768 -0.02714 0.00938 -0.00204 51 5PX 0.09190 0.01402 -0.04458 0.13438 -0.00822 52 5PY -0.03426 0.41714 0.28010 -0.16588 -0.19402 53 5PZ -0.06504 0.15974 0.14298 0.02366 -0.20479 54 6PX 5.30844 0.90386 -0.07637 -1.73421 1.62872 55 6PY 0.03778 -0.71440 -1.01383 -0.59315 -0.47711 56 6PZ 1.72988 0.02284 -0.37995 -0.10231 -0.64971 57 7D 0 0.00572 -0.00662 -0.00185 -0.03158 0.01112 58 7D+1 0.02061 0.00094 0.01054 0.00461 0.01481 59 7D-1 0.00073 -0.02682 0.00487 0.02088 0.02186 60 7D+2 -0.02282 -0.00803 -0.02754 -0.02941 0.00169 61 7D-2 -0.01689 -0.03007 0.01598 -0.00322 0.01791 62 8D 0 0.00027 -0.00357 -0.00198 0.00141 -0.00440 63 8D+1 0.00148 0.00377 0.00332 -0.00196 0.00552 64 8D-1 0.00073 -0.00749 0.00385 -0.00001 0.00675 65 8D+2 -0.00201 -0.00154 -0.00216 -0.00111 0.00339 66 8D-2 -0.00244 -0.00519 0.00239 -0.00107 0.00276 67 4 Cu 1S -0.00074 0.00111 0.00233 0.00231 0.00351 68 2S -0.01518 0.03327 0.02981 0.08261 0.02497 69 3S 0.25468 0.58030 0.03076 4.09095 -2.24196 70 4PX -0.00780 -0.01302 -0.00364 0.01255 -0.01510 71 4PY -0.01114 0.04941 -0.03320 0.02206 0.01503 72 4PZ 0.00038 0.02076 -0.02435 -0.00073 0.00453 73 5PX 0.05036 0.12220 -0.02517 -0.00292 -0.01167 74 5PY 0.06960 -0.37907 0.28584 -0.20383 -0.19486 75 5PZ 0.02968 -0.20254 0.13700 0.06682 -0.20360 76 6PX 2.85095 0.28323 0.33039 1.44135 -1.26103 77 6PY 2.26741 1.04401 -0.90165 0.29114 -1.28255 78 6PZ -4.29118 -0.39642 -0.50695 -1.09979 0.25729 79 7D 0 -0.01221 0.01456 0.00408 -0.01615 0.02493 80 7D+1 -0.01203 -0.01627 -0.00344 -0.02218 -0.00964 81 7D-1 0.00314 0.03046 0.01668 0.01727 0.02037 82 7D+2 0.03115 0.01705 -0.00456 -0.03065 0.00367 83 7D-2 0.01759 0.00618 -0.02870 -0.01840 -0.00078 84 8D 0 -0.00122 0.00170 0.00215 -0.00115 0.00448 85 8D+1 -0.00146 -0.00081 -0.00392 0.00240 -0.00917 86 8D-1 0.00040 0.00898 0.00316 0.00090 0.00213 87 8D+2 0.00443 0.00356 -0.00201 -0.00031 -0.00186 88 8D-2 0.00131 0.00393 -0.00247 0.00047 0.00154 89 5 Cu 1S 0.00014 0.00000 -0.00491 0.00064 0.00715 90 2S 0.00477 -0.00005 -0.04771 -0.05130 0.09319 91 3S 0.11094 -0.00224 -0.28462 -5.61716 2.14662 92 4PX -0.03173 0.04450 0.00923 -0.00963 0.00835 93 4PY -0.00785 0.01237 -0.08851 0.03146 0.01416 94 4PZ 0.00935 -0.01399 -0.04907 -0.00273 0.03914 95 5PX 0.26531 -0.36783 -0.07573 0.14645 -0.07058 96 5PY 0.06648 -0.10230 0.68090 -0.19928 -0.22188 97 5PZ -0.08117 0.11570 0.36229 0.28945 -0.42164 98 6PX -2.39619 0.07356 0.24170 -0.62133 0.41296 99 6PY -0.71276 0.02086 -1.26490 2.78380 -1.39173 100 6PZ 0.70782 -0.02293 -0.35279 0.49120 0.07856 101 7D 0 -0.01333 0.00132 0.01769 0.00825 -0.00326 102 7D+1 0.02036 0.00048 0.00103 0.00239 0.00482 103 7D-1 0.00666 -0.01020 0.00372 0.00425 -0.01158 104 7D+2 0.00784 -0.01766 0.02059 0.00285 -0.00682 105 7D-2 0.00223 0.02779 0.01360 0.00292 -0.00853 106 8D 0 -0.00287 0.00184 0.00922 -0.00769 0.00045 107 8D+1 0.00443 -0.00243 0.00110 -0.00253 0.00105 108 8D-1 0.00221 -0.00313 0.01318 -0.00356 0.00993 109 8D+2 0.00288 -0.00497 -0.00008 -0.00225 -0.01021 110 8D-2 -0.00183 0.00617 0.00433 -0.00233 -0.00290 111 6 Cu 1S -0.00121 -0.00171 -0.00172 0.00198 0.00059 112 2S -0.01497 -0.04096 -0.03757 0.02340 -0.02435 113 3S -0.15020 -0.77059 -0.87757 -1.05433 -2.10427 114 4PX -0.00420 0.01186 0.01009 0.04271 -0.03215 115 4PY 0.01226 0.00279 0.02347 -0.01778 -0.02704 116 4PZ -0.02047 0.04550 -0.03609 -0.01477 -0.01595 117 5PX 0.05990 -0.05151 -0.06910 -0.33560 0.25297 118 5PY -0.07216 0.01204 -0.14987 0.21874 0.35460 119 5PZ 0.14371 -0.39789 0.27794 0.10371 0.24555 120 6PX -1.05378 -0.37536 0.53481 0.37030 0.73093 121 6PY 1.26766 0.76839 0.62680 0.34730 -0.38460 122 6PZ 2.53395 1.59349 -0.53289 -2.59439 0.61726 123 7D 0 0.00830 -0.01822 -0.04261 0.02723 0.00357 124 7D+1 -0.00817 0.02828 0.00451 0.01009 -0.01449 125 7D-1 -0.00895 -0.01809 0.00867 -0.01916 0.02029 126 7D+2 0.00525 -0.00629 -0.01261 -0.01079 0.02278 127 7D-2 0.00733 0.00153 -0.01105 -0.00232 -0.00533 128 8D 0 0.00275 -0.00178 -0.00516 0.00709 -0.00025 129 8D+1 -0.00091 0.00483 0.00343 0.00259 -0.00202 130 8D-1 0.00009 -0.00565 0.00496 -0.00636 0.00143 131 8D+2 0.00149 -0.00195 -0.00052 -0.00549 0.00889 132 8D-2 0.00099 -0.00292 -0.00033 -0.00037 0.00287 133 7 Cu 1S 0.00029 0.00021 -0.00156 0.00225 0.00057 134 2S 0.05934 0.01499 0.02536 0.01427 0.05754 135 3S 1.82891 1.20454 0.69882 -1.01530 1.59243 136 4PX 0.00284 -0.01881 0.02652 -0.00098 -0.01124 137 4PY 0.01459 0.01054 0.00528 -0.00672 0.01998 138 4PZ 0.00788 0.04508 0.00568 0.00442 0.02399 139 5PX 0.03484 0.21854 -0.18942 -0.12919 0.20300 140 5PY -0.08963 -0.06674 -0.05614 -0.07079 -0.25749 141 5PZ -0.07721 -0.35016 -0.09503 -0.08456 -0.20640 142 6PX -2.23576 -0.64081 0.45761 -1.01348 1.94210 143 6PY 0.10936 -0.21446 -0.09592 -0.50131 -1.49471 144 6PZ -1.97682 0.47062 -0.28774 -2.10632 1.08605 145 7D 0 0.00740 -0.02470 0.02076 -0.00845 -0.00946 146 7D+1 0.02301 0.00811 0.00997 -0.02129 -0.01204 147 7D-1 -0.01211 -0.00145 0.01874 0.03090 0.00682 148 7D+2 -0.00612 -0.00944 -0.00954 -0.00377 0.01447 149 7D-2 -0.00894 -0.01420 0.01010 -0.00358 -0.03860 150 8D 0 -0.00195 -0.00580 0.00273 0.00000 -0.00259 151 8D+1 0.00106 0.00109 0.00310 -0.00498 0.00145 152 8D-1 -0.00149 0.00266 0.00100 0.00442 0.00098 153 8D+2 0.00215 0.00132 0.00031 -0.00340 0.00881 154 8D-2 0.00063 -0.00041 0.00142 -0.00207 -0.00794 155 8 Cu 1S 0.00131 0.00171 -0.00172 0.00198 0.00059 156 2S 0.01550 0.04097 -0.03761 0.02337 -0.02436 157 3S 0.14194 0.76884 -0.87801 -1.05508 -2.10563 158 4PX 0.01165 -0.01470 -0.03745 -0.02936 0.02681 159 4PY -0.01142 -0.00357 0.01023 -0.03785 -0.01061 160 4PZ 0.02115 -0.04465 -0.02113 0.00791 -0.03444 161 5PX -0.05747 0.18226 0.26767 0.18665 -0.21416 162 5PY 0.08503 0.02440 -0.05608 0.36419 0.22453 163 5PZ -0.16408 0.35713 0.17190 -0.06065 0.39202 164 6PX -1.51477 -0.75142 -0.95544 -1.80905 0.00075 165 6PY -2.01714 -1.08179 0.21221 -0.25963 -0.58717 166 6PZ -1.58042 -1.24179 -0.06367 -1.90934 0.84741 167 7D 0 0.00056 -0.00686 -0.02203 0.01556 -0.00042 168 7D+1 -0.00615 0.01538 -0.02911 0.02808 -0.00435 169 7D-1 0.00175 0.02327 -0.00364 -0.00839 0.00964 170 7D+2 -0.01663 0.00716 -0.02762 0.00444 0.00254 171 7D-2 -0.00221 0.02498 -0.00922 -0.01453 0.03260 172 8D 0 -0.00155 -0.00070 0.00076 0.00315 0.00104 173 8D+1 -0.00087 -0.00060 -0.00628 0.00849 -0.00376 174 8D-1 -0.00074 0.00651 0.00158 -0.00208 -0.00062 175 8D+2 -0.00235 0.00266 -0.00457 0.00080 0.00567 176 8D-2 -0.00164 0.00452 -0.00026 -0.00639 0.00675 177 9 C 1S -0.00052 -0.00001 -0.04806 0.02369 0.01466 178 2S 0.00100 0.00001 0.09116 -0.04636 -0.03432 179 3S 0.00786 0.00017 0.58540 -0.32421 0.09444 180 4PX -0.05074 0.03177 -0.01929 -0.00713 0.06763 181 4PY -0.01218 0.00888 0.07740 0.00774 -0.05316 182 4PZ 0.01586 -0.00997 0.00724 -0.01580 0.16816 183 5PX -0.01286 0.08932 -0.00874 -0.03770 0.17184 184 5PY -0.00451 0.02486 -0.00951 -0.02005 -0.44022 185 5PZ 0.00648 -0.02813 -0.03629 -0.13782 0.15661 186 10 O 1S -0.00009 -0.00001 0.00007 -0.01201 -0.03561 187 2S 0.00015 0.00002 0.00353 0.03542 0.08954 188 3S 0.00104 0.00000 -0.04605 0.04382 0.21697 189 4PX 0.01247 0.00585 -0.00391 -0.03053 -0.00100 190 4PY 0.00231 0.00161 -0.07432 0.04622 0.00426 191 4PZ -0.00161 -0.00190 -0.07839 -0.05623 0.00056 192 5PX 0.00365 -0.00711 -0.00191 -0.02769 -0.03194 193 5PY -0.00051 -0.00202 -0.10539 0.05201 -0.01618 194 5PZ -0.00023 0.00216 -0.09959 -0.04204 -0.11608 121 122 123 124 125 V V V V V EIGENVALUES -- 0.12591 0.12888 0.13632 0.14028 0.15376 1 1 Cu 1S 0.00038 0.00000 -0.00240 0.00000 -0.00424 2 2S 0.04260 -0.00005 -0.01935 -0.00002 -0.01784 3 3S 0.54429 -0.00088 0.53855 0.00013 0.72800 4 4PX -0.00023 0.03269 0.00456 -0.00926 0.00340 5 4PY -0.01439 0.00913 -0.04080 -0.00258 0.00181 6 4PZ -0.01363 -0.01025 -0.02167 0.00291 0.01181 7 5PX 0.02364 -0.18124 -0.01649 0.13943 0.00561 8 5PY 0.13237 -0.05066 0.40169 0.03886 -0.14916 9 5PZ 0.19356 0.05666 0.30370 -0.04386 -0.10735 10 6PX 2.55201 15.31541 0.51420 20.84059 -2.13472 11 6PY -3.45000 4.27187 0.01839 5.80959 4.51475 12 6PZ 5.00662 -4.81684 1.65915 -6.54548 -2.56021 13 7D 0 0.03257 -0.01182 0.01925 -0.02696 0.07171 14 7D+1 0.02524 0.02090 -0.02139 0.04534 0.06234 15 7D-1 -0.02904 0.00099 0.00297 0.01152 -0.03349 16 7D+2 0.01135 -0.00223 0.07810 0.01150 -0.01720 17 7D-2 -0.00538 0.01682 0.05024 0.01109 -0.02802 18 8D 0 0.00870 -0.00247 0.00865 -0.00458 0.01799 19 8D+1 0.00620 0.00414 -0.00442 0.00753 0.01605 20 8D-1 -0.00156 0.00097 0.00433 0.00255 -0.00996 21 8D+2 -0.00085 0.00091 0.01993 0.00302 -0.00395 22 8D-2 -0.00162 0.00124 0.01393 0.00010 -0.00736 23 2 Cu 1S 0.00193 -0.00273 -0.00997 -0.00200 0.00912 24 2S -0.01634 -0.08123 -0.07476 -0.05538 0.07168 25 3S -0.87366 -4.56791 -0.12733 -6.61209 0.83038 26 4PX 0.03489 -0.00158 -0.05060 0.03106 0.02439 27 4PY 0.08684 -0.06378 -0.00133 0.05924 -0.01295 28 4PZ 0.00474 0.04820 0.05388 0.02625 -0.07301 29 5PX -0.26195 0.15796 0.43214 -0.10045 -0.24449 30 5PY -0.79682 0.52505 0.04218 -0.70947 0.05754 31 5PZ -0.08760 -0.50357 -0.55751 -0.36293 0.77650 32 6PX 0.60495 -0.06469 -0.33419 -0.03130 0.00346 33 6PY 1.51087 -0.02138 -0.27891 1.61180 -0.83711 34 6PZ -1.00406 -0.87298 0.35826 -0.08512 -0.86495 35 7D 0 0.00189 -0.01548 0.00375 -0.00428 -0.00169 36 7D+1 -0.00048 -0.00710 0.02368 -0.02725 -0.02845 37 7D-1 -0.00033 0.03334 -0.01118 -0.00979 0.00679 38 7D+2 0.02923 0.01945 -0.00379 0.00743 0.00376 39 7D-2 0.02441 -0.04014 -0.00086 0.00023 -0.00548 40 8D 0 -0.00294 -0.00254 -0.00278 0.00120 -0.00168 41 8D+1 -0.00074 -0.00142 0.00513 0.00159 -0.00767 42 8D-1 -0.00074 0.00810 -0.00073 -0.00426 -0.00233 43 8D+2 0.00209 0.00247 0.00024 -0.00356 0.00007 44 8D-2 0.00481 -0.00301 -0.00352 0.00768 0.00324 45 3 Cu 1S -0.00263 -0.00442 -0.00246 0.00121 -0.00569 46 2S -0.00151 -0.06621 -0.03954 -0.01058 -0.03755 47 3S 1.48008 -2.73233 0.68427 -3.36722 -1.06048 48 4PX -0.02406 -0.04516 0.02723 0.00381 -0.02309 49 4PY -0.02529 0.02863 0.05264 -0.00153 0.03714 50 4PZ 0.01484 -0.01313 0.02350 -0.03743 0.04095 51 5PX 0.20538 0.39945 -0.23888 -0.06234 0.24646 52 5PY 0.19516 -0.23847 -0.52870 -0.00245 -0.40903 53 5PZ -0.03483 0.04744 -0.18528 0.25877 -0.44355 54 6PX -1.03066 -3.21332 0.45583 -1.85218 -0.10379 55 6PY -0.39359 1.05384 0.43857 0.46648 0.46651 56 6PZ 0.17624 -0.76853 -0.35705 -0.28621 0.52380 57 7D 0 -0.02433 0.03948 -0.00539 0.02437 -0.03734 58 7D+1 0.01169 -0.00604 -0.00421 0.00276 -0.01030 59 7D-1 -0.00214 -0.00497 -0.04759 -0.00625 -0.00863 60 7D+2 0.03061 -0.04676 -0.02725 0.03404 0.02437 61 7D-2 0.01467 -0.00320 -0.00775 0.00646 -0.02191 62 8D 0 -0.00211 0.00750 0.00525 -0.00421 -0.00844 63 8D+1 0.00014 -0.00346 0.00030 0.00092 0.00080 64 8D-1 -0.00477 0.00192 -0.00693 -0.00042 0.00035 65 8D+2 0.00739 -0.01029 -0.00702 0.00395 0.00673 66 8D-2 0.00274 -0.00059 0.00001 0.00016 -0.00385 67 4 Cu 1S -0.00262 0.00442 -0.00246 -0.00122 -0.00569 68 2S -0.00137 0.06621 -0.03957 0.01056 -0.03744 69 3S 1.48573 2.72867 0.68375 3.36681 -1.08200 70 4PX 0.03674 -0.01114 -0.03146 0.02193 0.02018 71 4PY -0.00847 -0.04428 0.03628 0.00875 0.04965 72 4PZ -0.00421 0.03078 0.04192 0.02935 0.02781 73 5PX -0.25470 0.14203 0.31882 -0.18301 -0.21339 74 5PY 0.06796 0.38907 -0.37333 -0.06639 -0.54175 75 5PZ 0.10934 -0.21753 -0.36031 -0.18182 -0.30447 76 6PX 0.99944 -1.34307 -0.71775 -0.92343 0.13771 77 6PY 0.16701 -2.32313 0.11167 -1.23972 0.55246 78 6PZ -0.45734 2.19976 0.01122 1.15794 0.45911 79 7D 0 0.00441 -0.00449 -0.02362 -0.02257 -0.02749 80 7D+1 -0.03616 -0.04899 0.02313 -0.00728 -0.02292 81 7D-1 -0.01649 -0.02325 -0.02791 0.01074 -0.02924 82 7D+2 0.01480 0.00821 0.00165 -0.02543 -0.00860 83 7D-2 0.00882 0.02786 -0.03522 -0.02272 0.02179 84 8D 0 0.00001 0.00063 -0.00002 0.00073 -0.00289 85 8D+1 -0.00341 -0.00952 0.00826 0.00463 -0.00761 86 8D-1 -0.00582 -0.00781 -0.00144 0.00294 -0.00593 87 8D+2 0.00628 0.00249 0.00097 -0.00062 -0.00251 88 8D-2 0.00224 0.00439 -0.00733 -0.00180 0.00521 89 5 Cu 1S -0.00013 0.00000 0.00216 0.00000 -0.01495 90 2S -0.00905 0.00002 0.01680 0.00002 -0.09864 91 3S -2.21450 0.00281 -1.38118 0.00059 1.24913 92 4PX 0.00332 0.02635 -0.00572 -0.02299 -0.00555 93 4PY -0.02317 0.00737 -0.01233 -0.00643 -0.06083 94 4PZ -0.01014 -0.00826 -0.02916 0.00721 -0.07000 95 5PX 0.00779 -0.37158 0.09042 0.06171 0.02611 96 5PY 0.25126 -0.10384 0.14642 0.01746 0.51758 97 5PZ 0.24943 0.11630 0.41805 -0.01943 0.52472 98 6PX -0.11124 -1.31575 -0.17592 -3.41090 0.39969 99 6PY 0.35931 -0.36695 0.20412 -0.95114 -2.40543 100 6PZ -0.03098 0.41329 -0.38059 1.07074 -0.86029 101 7D 0 -0.00889 0.01147 -0.02864 0.01792 -0.03069 102 7D+1 -0.00228 -0.01846 -0.01711 -0.02651 -0.00503 103 7D-1 0.00818 -0.00782 0.00011 -0.02065 -0.01752 104 7D+2 -0.01461 -0.01004 -0.00088 -0.03067 -0.01910 105 7D-2 -0.00581 0.00385 0.00112 0.03072 -0.01714 106 8D 0 -0.00790 -0.00104 -0.00983 -0.00236 0.00031 107 8D+1 -0.00223 0.00207 -0.00380 0.00483 -0.00136 108 8D-1 -0.00181 -0.00059 -0.00009 -0.00201 0.00657 109 8D+2 -0.00477 -0.00139 -0.00525 -0.00436 -0.00175 110 8D-2 -0.00328 0.00349 -0.00284 0.00986 0.00127 111 6 Cu 1S 0.00519 -0.00653 0.01151 -0.00177 0.00568 112 2S 0.04235 -0.05742 0.09541 -0.02627 0.02687 113 3S 0.15131 -2.66697 -0.32889 -3.71435 -0.73810 114 4PX -0.04136 -0.01055 -0.02054 0.02379 0.02624 115 4PY 0.01864 -0.01351 0.03193 -0.02104 0.01055 116 4PZ 0.03390 -0.01405 0.05720 0.03227 0.03172 117 5PX 0.28939 0.11335 0.19143 -0.29981 -0.18544 118 5PY -0.09772 0.19156 -0.17761 0.41496 -0.07726 119 5PZ -0.28140 0.15140 -0.45653 -0.23270 -0.26309 120 6PX -0.90664 -1.83618 -0.33423 -2.81473 0.91753 121 6PY 0.16975 0.88720 -0.00963 1.43343 -0.07029 122 6PZ -0.34471 1.70928 0.20662 4.20822 1.39397 123 7D 0 -0.00456 0.01281 0.02623 -0.02582 0.01278 124 7D+1 -0.02105 0.01544 -0.02219 0.00225 -0.00120 125 7D-1 0.01547 -0.00459 0.01970 0.01725 0.01275 126 7D+2 0.01303 -0.03339 -0.00889 0.00529 -0.01819 127 7D-2 -0.03407 -0.00401 -0.03677 -0.00857 0.02180 128 8D 0 0.00183 0.00353 0.00673 -0.00175 -0.00043 129 8D+1 -0.00425 0.00101 -0.00779 0.00023 -0.00298 130 8D-1 -0.00157 -0.00066 -0.00320 -0.00194 0.00100 131 8D+2 0.00765 -0.00320 0.00635 0.00670 -0.00355 132 8D-2 -0.00285 -0.00023 -0.00760 0.00030 -0.00099 133 7 Cu 1S 0.00193 0.00272 -0.00997 0.00199 0.00916 134 2S -0.01621 0.08124 -0.07478 0.05538 0.07200 135 3S -0.86451 4.56989 -0.12819 6.61291 0.78926 136 4PX -0.06317 -0.05690 0.06484 0.03578 -0.05050 137 4PY 0.05968 0.04730 0.03084 -0.04061 -0.03387 138 4PZ 0.03543 -0.02986 0.01764 -0.04726 -0.05006 139 5PX 0.51554 0.62699 -0.62032 -0.21237 0.56289 140 5PY -0.58144 -0.30462 -0.25118 0.62212 0.28167 141 5PZ -0.33079 0.25739 -0.22713 0.46136 0.52755 142 6PX -1.67464 0.41455 0.55750 0.78752 -0.07692 143 6PY 0.87611 0.11588 -0.03029 -1.40203 -0.85261 144 6PZ -0.28587 0.76525 0.07845 -0.15257 -0.85761 145 7D 0 0.01063 0.00774 0.01688 0.02365 -0.02166 146 7D+1 -0.01587 0.01190 0.00081 -0.00558 0.00615 147 7D-1 -0.00126 -0.00053 -0.01386 0.00239 0.00995 148 7D+2 0.03056 0.03615 -0.00419 -0.01416 0.00316 149 7D-2 0.01256 -0.04339 -0.01481 -0.01072 0.01749 150 8D 0 -0.00117 0.00058 0.00186 -0.00121 -0.00685 151 8D+1 -0.00415 0.00377 -0.00225 -0.00013 0.00054 152 8D-1 0.00013 -0.00381 -0.00424 -0.00095 0.00153 153 8D+2 0.00424 0.00448 -0.00443 -0.00569 0.00532 154 8D-2 -0.00073 -0.00632 -0.00097 0.00766 0.00028 155 8 Cu 1S 0.00521 0.00652 0.01151 0.00177 0.00567 156 2S 0.04247 0.05731 0.09540 0.02626 0.02690 157 3S 0.15682 2.66687 -0.32933 3.71316 -0.76320 158 4PX 0.03821 -0.00636 0.02981 -0.01052 -0.00629 159 4PY 0.04086 0.00874 0.04596 0.02474 0.00131 160 4PZ 0.00897 0.01932 0.04143 -0.03639 0.04197 161 5PX -0.30640 0.08993 -0.29380 0.11067 0.02408 162 5PY -0.26428 -0.13455 -0.31279 -0.46753 -0.01594 163 5PZ -0.09482 -0.21484 -0.30450 0.29168 -0.32832 164 6PX 0.36691 -1.77885 0.34957 -3.53902 0.16336 165 6PY 0.52248 -1.89544 0.18120 -3.20413 -0.26382 166 6PZ -0.74672 -0.57258 -0.00712 -2.21180 1.64889 167 7D 0 -0.01709 -0.00961 -0.00579 0.00845 0.00785 168 7D+1 0.00605 -0.01829 0.03641 0.02452 0.00421 169 7D-1 -0.00121 -0.00564 0.01623 -0.00118 0.02807 170 7D+2 -0.02065 0.01632 -0.02568 0.01741 0.00737 171 7D-2 0.03577 0.02875 0.02676 -0.00962 -0.01475 172 8D 0 -0.00127 -0.00178 -0.00265 -0.00039 -0.00321 173 8D+1 0.00186 -0.00368 0.00929 0.00294 0.00173 174 8D-1 -0.00348 -0.00107 -0.00390 0.00434 0.00250 175 8D+2 0.00323 0.00069 0.00199 -0.00316 -0.00171 176 8D-2 0.00793 0.00240 0.01009 -0.00377 -0.00089 177 9 C 1S 0.01943 -0.00002 -0.04189 -0.00001 -0.01466 178 2S -0.04335 0.00005 0.07621 0.00001 0.02392 179 3S -0.25529 0.00028 0.47734 0.00013 0.27266 180 4PX 0.00606 0.22760 -0.05790 -0.09213 0.04804 181 4PY -0.04325 0.06347 0.16561 -0.02567 -0.09109 182 4PZ -0.02001 -0.07145 -0.03743 0.02896 0.06930 183 5PX 0.02596 0.33841 -0.11505 -0.18007 0.09840 184 5PY -0.14125 0.09450 0.26009 -0.05026 -0.30162 185 5PZ -0.04403 -0.10622 -0.13553 0.05659 0.04045 186 10 O 1S 0.01648 -0.00002 -0.00707 -0.00001 0.00255 187 2S -0.04271 0.00005 0.01937 0.00001 -0.00015 188 3S -0.11967 0.00015 0.02671 0.00005 -0.07671 189 4PX 0.00530 -0.03409 -0.00298 -0.05512 -0.01025 190 4PY -0.05185 -0.00943 -0.01610 -0.01538 -0.05795 191 4PZ -0.02899 0.01075 -0.02380 0.01729 -0.08378 192 5PX 0.00608 -0.05319 0.00201 -0.02336 -0.02128 193 5PY -0.03754 -0.01477 -0.02266 -0.00652 -0.06209 194 5PZ -0.01373 0.01673 -0.01375 0.00728 -0.12206 126 127 128 129 130 V V V V V EIGENVALUES -- 0.15510 0.17660 0.18730 0.18839 0.20267 1 1 Cu 1S -0.00002 0.00000 0.00000 0.00017 0.01446 2 2S -0.00012 0.00001 0.00006 -0.01877 0.34979 3 3S 0.00314 0.00047 0.00109 -0.26846 9.82683 4 4PX -0.03160 0.00141 -0.02467 -0.03723 -0.01497 5 4PY -0.00880 0.00038 -0.00704 0.07218 -0.00515 6 4PZ 0.01000 -0.00044 0.00788 -0.05433 -0.05224 7 5PX 0.35892 0.00943 0.29079 0.72117 0.31847 8 5PY 0.09929 0.00278 0.08443 -1.48962 0.26908 9 5PZ -0.11348 -0.00299 -0.09359 0.97255 1.25250 10 6PX 11.00400 6.29205 4.26070 1.45058 -0.37329 11 6PY 3.09315 1.75352 1.19046 -1.06007 -0.82248 12 6PZ -3.47311 -1.97574 -1.34710 3.64738 -1.92689 13 7D 0 -0.00023 0.01321 -0.01919 -0.06267 0.03221 14 7D+1 0.00512 -0.02726 0.03641 -0.01389 0.03885 15 7D-1 -0.01347 0.01265 -0.00567 -0.00999 -0.00614 16 7D+2 -0.02388 0.02684 -0.01641 -0.05052 -0.04165 17 7D-2 0.03992 -0.05915 0.04893 -0.03248 -0.03094 18 8D 0 0.00127 0.00375 -0.00072 -0.03089 0.01121 19 8D+1 -0.00100 -0.00760 0.00181 -0.00072 0.00954 20 8D-1 -0.00373 0.00307 -0.00136 -0.01663 0.00676 21 8D+2 -0.00615 0.00669 -0.00267 -0.03005 -0.01229 22 8D-2 0.00881 -0.01525 0.00544 -0.02373 -0.00603 23 2 Cu 1S 0.00462 -0.00851 0.01078 0.00898 0.02918 24 2S 0.03403 -0.08479 0.08713 0.07630 0.16015 25 3S -3.67208 -1.84778 -1.57761 -0.70986 -1.43482 26 4PX 0.02656 -0.00879 0.02909 0.02005 -0.00418 27 4PY -0.00218 0.04574 0.00420 -0.01724 -0.01817 28 4PZ -0.06527 0.03452 -0.01676 0.01706 0.00287 29 5PX -0.13333 0.07613 -0.21489 -0.02024 0.27438 30 5PY -0.07342 -0.44836 -0.13383 0.17121 0.26745 31 5PZ 0.50625 -0.45221 0.08842 -0.33749 -0.38097 32 6PX -0.35369 0.01815 -0.12827 -0.06941 0.44858 33 6PY 0.47691 1.08583 0.54812 0.21948 0.00918 34 6PZ -1.60683 0.28001 -0.29910 -0.66132 0.81978 35 7D 0 0.00101 0.02287 0.01569 -0.00772 0.03324 36 7D+1 -0.03726 0.02387 -0.00787 0.02205 0.04656 37 7D-1 -0.02719 -0.03057 0.01090 -0.00629 -0.01576 38 7D+2 -0.00975 0.02861 -0.00074 -0.00586 -0.01101 39 7D-2 -0.01398 0.00778 0.00376 -0.01815 -0.00017 40 8D 0 -0.00282 -0.00196 -0.00009 -0.00228 -0.00836 41 8D+1 0.00425 0.00454 0.00505 0.01177 0.02049 42 8D-1 -0.00861 -0.00462 -0.00406 -0.00219 -0.01122 43 8D+2 -0.00545 -0.00115 0.00024 -0.00879 -0.00268 44 8D-2 0.00521 0.00138 0.00607 0.00169 -0.00644 45 3 Cu 1S -0.00011 -0.00581 0.00650 -0.00679 0.00798 46 2S 0.00910 -0.04009 0.05713 -0.04402 -0.01946 47 3S -1.93537 -1.02059 -1.05716 1.65132 -1.56159 48 4PX 0.02685 0.01968 -0.00600 0.02401 0.01511 49 4PY 0.05186 -0.01760 -0.06195 -0.00113 -0.03641 50 4PZ 0.03752 0.01067 -0.03713 -0.00989 0.04567 51 5PX -0.28041 -0.22517 0.07213 -0.37423 -0.20666 52 5PY -0.52988 0.16612 0.68684 0.03981 0.43089 53 5PZ -0.44085 -0.11775 0.31094 0.45996 -0.62331 54 6PX -0.78661 -0.15817 -1.04738 -0.24732 0.53285 55 6PY 1.54610 -0.37971 -1.33063 -0.02673 -0.05029 56 6PZ 1.37263 0.11793 -0.45296 -0.09924 -0.38446 57 7D 0 -0.03588 -0.00287 0.02290 0.04854 -0.03094 58 7D+1 -0.00039 0.00116 -0.00973 -0.05293 -0.03754 59 7D-1 0.00175 -0.00459 0.05712 0.00202 0.03691 60 7D+2 0.02412 0.01539 0.00200 -0.00465 -0.02030 61 7D-2 0.00725 0.00016 -0.01066 0.01302 0.01915 62 8D 0 -0.00963 -0.00023 -0.00084 0.02652 0.00752 63 8D+1 0.00039 0.00067 0.00003 -0.01804 -0.00153 64 8D-1 0.00258 -0.00013 0.00187 0.00052 -0.00807 65 8D+2 0.00587 0.00240 -0.00113 -0.00369 0.00245 66 8D-2 -0.00222 0.00330 -0.00064 -0.00046 0.00861 67 4 Cu 1S 0.00005 0.00581 -0.00647 -0.00681 0.00798 68 2S -0.00949 0.04007 -0.05697 -0.04425 -0.01944 69 3S 1.92364 1.02028 1.04988 1.65546 -1.56082 70 4PX 0.02355 -0.00024 -0.01363 -0.02161 0.03106 71 4PY -0.03737 0.02300 0.05650 -0.01360 -0.03199 72 4PZ -0.05300 -0.01675 0.04331 0.00458 0.04066 73 5PX -0.21427 -0.01626 0.20785 0.48962 -0.39221 74 5PY 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0.02720 -0.06225 0.05939 -0.00868 17 7D-2 0.02515 -0.02543 0.07640 -0.00274 -0.05183 18 8D 0 -0.01634 -0.00075 0.00364 -0.04410 0.00991 19 8D+1 -0.01766 0.00000 -0.00406 0.00341 -0.01818 20 8D-1 0.01569 0.00487 -0.00872 -0.03543 0.00118 21 8D+2 0.00557 0.00840 -0.01430 -0.04388 0.00537 22 8D-2 0.01038 -0.01307 0.01970 -0.03887 -0.01998 23 2 Cu 1S -0.00925 -0.00592 0.01702 0.00099 -0.00377 24 2S -0.11677 -0.03496 0.16309 -0.05157 -0.02618 25 3S -2.69369 -1.66531 2.24255 -2.97798 -4.07848 26 4PX -0.08094 -0.02611 0.06368 -0.05293 -0.00071 27 4PY 0.01643 -0.03704 -0.02260 0.00704 0.01034 28 4PZ -0.02636 0.04110 0.02490 0.00180 0.01908 29 5PX 1.28494 0.39742 -1.06485 1.39224 0.45892 30 5PY -0.30126 0.47133 0.53918 -0.21518 -0.31005 31 5PZ 0.36778 -0.74631 -0.63790 -0.14946 -0.68692 32 6PX 0.34500 -0.72120 -0.24924 0.43646 -0.27760 33 6PY 0.66726 -0.57193 0.09440 -0.39515 0.22093 34 6PZ -1.04784 1.25233 0.55061 -0.15867 -0.32353 35 7D 0 0.00427 0.02709 -0.00974 0.05447 -0.00573 36 7D+1 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6PZ 0.42994 0.69496 -0.19676 -0.10585 -0.32484 57 7D 0 -0.02362 -0.03592 -0.01033 0.02399 -0.03501 58 7D+1 0.07639 -0.05585 -0.03216 0.00632 0.04713 59 7D-1 -0.01697 -0.00429 0.07740 0.03088 0.01481 60 7D+2 0.02640 0.04962 -0.02169 0.06102 -0.04489 61 7D-2 -0.05626 0.05047 0.01671 -0.04923 -0.01635 62 8D 0 -0.00743 -0.01036 -0.00484 0.01173 -0.01488 63 8D+1 0.01763 -0.01173 -0.01007 0.00110 0.00315 64 8D-1 -0.01065 0.00165 0.01042 -0.00118 0.00889 65 8D+2 0.00745 0.00701 -0.00460 -0.00050 -0.00140 66 8D-2 -0.00515 0.00996 0.01142 -0.00295 -0.00764 67 4 Cu 1S 0.01898 -0.01362 0.01891 -0.01018 0.03530 68 2S 0.12930 -0.11992 0.17208 -0.03464 0.25245 69 3S 0.62118 0.29674 2.53447 0.75615 4.52796 70 4PX 0.01262 0.08605 -0.04324 0.01441 -0.06995 71 4PY 0.01924 0.04127 0.04827 0.00337 -0.01877 72 4PZ -0.03911 -0.04502 -0.05319 0.00357 -0.03028 73 5PX -0.30074 -1.18446 0.75505 -0.16474 1.47874 74 5PY -0.48901 -0.60370 -0.92284 -0.10353 0.38496 75 5PZ 0.65716 0.81102 1.00469 0.28364 0.63634 76 6PX 0.68502 1.20823 0.65024 0.05126 -0.61717 77 6PY 0.90530 1.01030 0.42654 -0.36340 -0.61163 78 6PZ -0.08512 -1.79079 -0.25676 -0.09472 0.89566 79 7D 0 0.04071 0.04502 0.01630 0.03156 -0.00811 80 7D+1 -0.02348 0.04276 0.02216 0.00595 0.02622 81 7D-1 -0.07397 -0.00754 -0.08038 -0.01665 0.00058 82 7D+2 -0.05340 -0.06761 0.01844 -0.02056 0.05794 83 7D-2 0.00397 -0.03083 -0.01809 0.07735 0.04293 84 8D 0 0.00827 0.01129 0.00760 0.00641 0.00506 85 8D+1 -0.00803 0.01068 0.00669 0.01029 0.01205 86 8D-1 -0.01994 -0.00393 -0.01614 0.00030 0.00003 87 8D+2 -0.00384 -0.01076 -0.00462 0.00038 0.01399 88 8D-2 -0.00399 -0.00479 0.00076 0.00152 -0.00222 89 5 Cu 1S 0.02303 0.00000 -0.00001 0.01468 0.00000 90 2S 0.14494 -0.00001 -0.00007 0.05222 0.00000 91 3S -0.30820 -0.00008 0.00110 -2.51779 -0.00092 92 4PX 0.01838 -0.00582 -0.01617 -0.01321 0.02171 93 4PY -0.04167 -0.00161 -0.00453 0.04233 0.00605 94 4PZ 0.02151 0.00182 0.00507 -0.00445 -0.00682 95 5PX -0.24453 -0.06574 0.32075 0.35354 -0.63151 96 5PY 0.75419 -0.01846 0.08984 -0.74811 -0.17606 97 5PZ -0.10906 0.02070 -0.10079 0.46080 0.19859 98 6PX 0.11834 -0.92647 -0.14287 0.09087 -1.01872 99 6PY -0.23078 -0.25805 -0.03977 0.19679 -0.28374 100 6PZ 0.17178 0.29094 0.04450 0.46411 0.31998 101 7D 0 -0.02060 0.00297 0.00405 0.02734 -0.03133 102 7D+1 0.00184 -0.00630 -0.00174 -0.01246 0.04935 103 7D-1 -0.05417 0.00342 -0.02017 0.05746 0.02518 104 7D+2 0.01051 0.00704 -0.03439 0.02249 0.03430 105 7D-2 -0.01226 -0.01496 0.05232 0.03440 -0.02178 106 8D 0 -0.00802 -0.00597 0.00349 -0.01408 -0.00381 107 8D+1 0.00092 0.01012 -0.00555 -0.00154 0.00686 108 8D-1 -0.01442 0.00226 -0.00265 -0.00637 -0.00009 109 8D+2 -0.00199 0.00203 -0.00354 -0.01180 -0.00143 110 8D-2 -0.00621 0.00331 0.00199 -0.00915 0.00659 111 6 Cu 1S -0.00376 0.00449 -0.00873 0.01570 0.02710 112 2S -0.07138 0.04326 -0.10125 0.12778 0.21995 113 3S -0.22483 -0.00767 -2.28777 1.13174 0.54258 114 4PX -0.02579 0.03145 -0.03062 0.00088 0.06527 115 4PY -0.04745 0.00414 -0.04568 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EIGENVALUES -- 0.52832 0.62299 0.64892 0.65682 0.68095 1 1 Cu 1S -0.04767 0.03953 0.00001 -0.05847 0.02867 2 2S -0.16966 0.10371 0.00002 -0.16554 0.07506 3 3S 1.74524 0.47368 -0.00001 0.66304 -0.29003 4 4PX 0.01241 -0.00308 0.01090 0.01268 -0.00489 5 4PY -0.03617 0.02125 0.00304 -0.02121 -0.00224 6 4PZ 0.00743 0.00904 -0.00343 0.02156 -0.01755 7 5PX -0.01062 0.12838 -0.33735 -0.21476 0.12583 8 5PY 0.31702 -0.48793 -0.09404 0.38602 -0.04715 9 5PZ 0.24733 -0.02438 0.10598 -0.34135 0.35903 10 6PX -0.20094 -0.59217 -0.27179 0.13564 0.75630 11 6PY 0.92894 1.10780 -0.07563 -0.63561 -0.60984 12 6PZ 0.18356 -0.90389 0.08534 -0.13220 1.86820 13 7D 0 -0.03209 0.04956 0.08542 0.05375 0.18894 14 7D+1 -0.04030 0.01952 -0.13211 0.08829 0.07948 15 7D-1 0.00583 0.20116 -0.07771 -0.04240 0.00918 16 7D+2 0.04561 -0.14314 -0.10957 -0.09964 0.07890 17 7D-2 0.03335 -0.01985 0.08600 -0.08300 0.04323 18 8D 0 0.03902 -0.07783 -0.13178 -0.08517 -0.29048 19 8D+1 0.06503 -0.02737 0.20498 -0.13439 -0.11768 20 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8D 0 -0.02389 -0.03346 0.27316 -0.16780 -0.05111 41 8D+1 0.04870 -0.12301 -0.04441 0.04280 -0.00020 42 8D-1 0.02178 0.08162 0.04878 0.01884 -0.02797 43 8D+2 -0.03990 -0.02677 0.12822 -0.03682 0.08506 44 8D-2 0.04049 -0.14409 -0.01603 -0.15065 0.12501 45 3 Cu 1S 0.01868 -0.01635 -0.02237 0.05266 -0.08468 46 2S 0.05033 -0.04117 -0.00542 0.11912 -0.14265 47 3S -0.09721 -0.15696 0.73939 -0.39876 1.35628 48 4PX -0.00435 -0.00057 0.00526 0.00484 0.00111 49 4PY -0.00468 0.00829 -0.00440 -0.00094 0.00306 50 4PZ -0.00220 0.00545 -0.01131 -0.00153 0.00177 51 5PX 0.06526 0.07440 -0.16383 -0.03816 -0.00115 52 5PY -0.00680 -0.10423 -0.02644 0.04643 -0.13047 53 5PZ 0.02477 -0.02489 0.30372 -0.11606 0.23340 54 6PX -0.02815 0.12466 0.27909 0.00767 0.00870 55 6PY -0.02053 -0.06818 -0.05258 0.13755 -0.05108 56 6PZ -0.02480 0.05386 0.08584 -0.05567 0.11516 57 7D 0 0.01722 -0.11148 0.14975 -0.09089 -0.05909 58 7D+1 0.02152 0.00564 0.01914 -0.16805 -0.09618 59 7D-1 0.00446 -0.06863 0.00725 -0.00649 -0.14242 60 7D+2 -0.00617 0.02591 0.05508 0.03321 0.09865 61 7D-2 -0.00756 -0.02130 0.05979 -0.04954 0.10333 62 8D 0 -0.02668 0.15463 -0.19096 0.12710 0.11613 63 8D+1 -0.02351 0.00331 -0.04428 0.25192 0.13552 64 8D-1 -0.01127 0.10075 -0.03058 0.01458 0.20045 65 8D+2 0.00104 -0.02806 -0.07181 -0.04956 -0.15107 66 8D-2 0.00816 0.02229 -0.08185 0.08358 -0.15895 67 4 Cu 1S 0.01868 -0.01634 0.02236 0.05266 -0.08469 68 2S 0.05033 -0.04117 0.00540 0.11913 -0.14266 69 3S -0.09718 -0.15696 -0.73934 -0.39885 1.35622 70 4PX 0.00409 -0.00062 0.00764 -0.00376 -0.00128 71 4PY -0.00233 0.00828 0.00799 -0.00333 0.00239 72 4PZ -0.00485 0.00547 0.00726 0.00117 0.00252 73 5PX -0.02926 -0.01600 -0.28942 -0.05728 0.18722 74 5PY -0.03314 -0.12940 -0.09986 0.04109 -0.07799 75 5PZ 0.05443 0.00347 -0.16136 -0.11011 0.17424 76 6PX 0.01616 -0.02631 0.12473 -0.10025 0.07963 77 6PY -0.00820 -0.11028 0.16507 0.10751 -0.03133 78 6PZ -0.03870 0.10128 -0.21264 -0.02182 0.09290 79 7D 0 0.02436 -0.06752 -0.11776 -0.17903 -0.09975 80 7D+1 0.01002 -0.06614 -0.06922 -0.01027 -0.03884 81 7D-1 -0.00037 -0.09505 -0.03394 -0.00357 -0.08552 82 7D+2 -0.01238 -0.00640 -0.09184 0.00915 0.18613 83 7D-2 -0.00525 -0.01690 -0.03465 0.08863 0.00394 84 8D 0 -0.03354 0.10421 0.17116 0.26582 0.15363 85 8D+1 -0.01322 0.08687 0.07316 0.00344 0.08854 86 8D-1 -0.00390 0.12661 0.05450 0.01059 0.12674 87 8D+2 0.01184 0.00112 0.10771 -0.01064 -0.26941 88 8D-2 -0.00206 0.03029 0.04448 -0.13562 -0.00497 89 5 Cu 1S 0.03030 0.00019 -0.00001 0.06273 -0.02345 90 2S 0.14195 0.05526 -0.00002 0.16717 0.01711 91 3S 0.90226 0.42569 -0.00002 0.55060 -0.34215 92 4PX 0.00366 0.00211 0.01423 0.00232 0.00348 93 4PY -0.00700 0.00130 0.00396 0.00219 0.00350 94 4PZ 0.00543 0.00786 -0.00447 0.00933 0.01418 95 5PX -0.04697 -0.00071 -0.13003 -0.12057 -0.04281 96 5PY -0.34905 -0.21030 -0.03623 0.02260 -0.06641 97 5PZ -0.45930 -0.18886 0.04086 -0.36386 -0.19527 98 6PX -0.01956 0.09834 -0.09820 -0.03796 -0.11632 99 6PY -0.06495 -0.39685 -0.02738 0.18533 0.46699 100 6PZ -0.11986 -0.03890 0.03083 0.04365 0.04383 101 7D 0 -0.00968 0.02239 -0.09307 0.11987 0.07607 102 7D+1 0.00358 0.07805 0.15441 0.01047 0.05114 103 7D-1 0.05787 -0.09871 0.04696 0.11956 -0.03354 104 7D+2 -0.07171 -0.07381 0.05247 0.05177 0.01647 105 7D-2 -0.02396 -0.08561 0.01702 0.07100 -0.00630 106 8D 0 0.02258 -0.02002 0.14080 -0.15255 -0.09204 107 8D+1 -0.00710 -0.11038 -0.23425 0.00048 -0.06303 108 8D-1 0.02313 0.16607 -0.06872 -0.16765 0.05838 109 8D+2 0.03131 0.09937 -0.07526 -0.08644 -0.03210 110 8D-2 0.02746 0.12706 -0.03258 -0.10938 0.00643 111 6 Cu 1S 0.01522 -0.04620 -0.01565 0.04717 -0.04055 112 2S 0.01990 -0.06919 -0.03300 0.07032 -0.11029 113 3S -0.94999 0.11206 0.28404 -0.24945 -0.12004 114 4PX 0.00060 -0.00181 -0.00426 0.00022 -0.00464 115 4PY -0.00591 0.00072 0.00161 -0.01000 -0.00536 116 4PZ -0.00211 -0.00951 0.00228 0.01008 -0.00719 117 5PX 0.01265 -0.03938 0.01881 -0.01710 -0.00066 118 5PY 0.32806 -0.18163 -0.10566 0.20484 0.15507 119 5PZ 0.04604 0.06079 0.00574 -0.12047 0.08259 120 6PX 0.12995 0.14969 0.03541 0.03695 -0.06354 121 6PY 0.12243 -0.06667 -0.06131 0.08805 -0.00272 122 6PZ 0.05547 0.12228 0.20918 -0.01547 -0.37571 123 7D 0 0.03387 -0.05137 0.01524 -0.10846 -0.09862 124 7D+1 -0.00941 -0.05418 -0.00748 0.16492 -0.12282 125 7D-1 0.00866 -0.13499 0.09397 0.04912 -0.10216 126 7D+2 0.01257 -0.05203 -0.01207 0.11470 0.04915 127 7D-2 0.01324 0.18687 0.00797 0.04490 -0.13436 128 8D 0 -0.03196 0.05515 -0.03542 0.15996 0.15795 129 8D+1 0.01035 0.07397 0.01246 -0.25446 0.17807 130 8D-1 -0.01191 0.20654 -0.14059 -0.06636 0.15413 131 8D+2 0.00256 0.06191 0.01113 -0.15388 -0.04295 132 8D-2 -0.01787 -0.24063 -0.00781 -0.06850 0.20233 133 7 Cu 1S -0.00762 -0.02085 -0.01994 0.03281 0.02699 134 2S -0.01648 -0.08013 -0.05687 0.05072 0.02939 135 3S -0.14573 -0.37155 0.09875 -0.03576 -0.81441 136 4PX 0.00613 0.00554 0.00493 0.00372 0.00800 137 4PY -0.00441 0.01565 -0.00638 0.00415 -0.00616 138 4PZ -0.00587 0.00493 -0.00784 0.00170 -0.00299 139 5PX -0.06825 -0.21221 -0.09146 -0.00311 -0.19560 140 5PY 0.11773 -0.26021 0.05245 -0.02701 -0.02922 141 5PZ 0.14563 0.04520 0.03661 -0.01171 0.11215 142 6PX -0.05710 0.08712 -0.17196 -0.06820 -0.05852 143 6PY -0.22847 -0.07699 0.06867 0.07965 -0.13553 144 6PZ -0.14442 0.11679 -0.17818 -0.04294 -0.15263 145 7D 0 -0.02364 0.09613 0.10211 0.05142 0.00446 146 7D+1 0.05394 -0.01876 0.11791 0.05802 0.06900 147 7D-1 -0.02848 -0.03017 0.03094 0.06245 0.01403 148 7D+2 0.01436 0.07233 0.06089 0.13428 -0.08979 149 7D-2 0.07662 -0.08787 0.11962 -0.00955 -0.00226 150 8D 0 0.02578 -0.12116 -0.15052 -0.08264 0.00287 151 8D+1 -0.04211 0.04476 -0.17492 -0.08291 -0.10095 152 8D-1 0.02691 0.04591 -0.05357 -0.08059 -0.01510 153 8D+2 -0.01431 -0.11919 -0.09604 -0.18498 0.12581 154 8D-2 -0.05730 0.10677 -0.17402 -0.00061 -0.00268 155 8 Cu 1S 0.01522 -0.04621 0.01564 0.04717 -0.04055 156 2S 0.01990 -0.06920 0.03299 0.07032 -0.11029 157 3S -0.94976 0.11239 -0.28404 -0.24944 -0.12010 158 4PX 0.00125 -0.00415 -0.00343 0.00997 0.00195 159 4PY -0.00573 0.00006 -0.00376 -0.00729 -0.00352 160 4PZ -0.00232 -0.00877 0.00014 0.00702 -0.00926 161 5PX -0.13966 0.14615 -0.03993 -0.14940 -0.02890 162 5PY 0.28558 -0.12997 0.09976 0.16800 0.14719 163 5PZ 0.09385 0.00251 0.00092 -0.07893 0.09145 164 6PX -0.11942 -0.00798 -0.11593 -0.07587 -0.15476 165 6PY 0.05291 -0.11067 0.03886 0.05662 -0.02807 166 6PZ 0.13376 0.17175 -0.18389 0.01992 -0.34701 167 7D 0 0.01756 -0.08449 -0.02099 0.11131 -0.17692 168 7D+1 0.01760 -0.03186 0.01485 -0.19891 0.02589 169 7D-1 0.01708 -0.00115 -0.08333 -0.06482 -0.13011 170 7D+2 0.02209 0.17449 0.02905 -0.01456 -0.02647 171 7D-2 0.01568 -0.15107 -0.02967 0.01348 0.07818 172 8D 0 -0.01369 0.11195 0.03823 -0.16834 0.27335 173 8D+1 -0.01832 0.02254 -0.01276 0.29096 -0.03919 174 8D-1 -0.02698 0.02411 0.12351 0.09692 0.18846 175 8D+2 -0.01813 -0.24298 -0.04051 0.02693 0.05632 176 8D-2 -0.00402 0.20059 0.05331 -0.00125 -0.09079 177 9 C 1S 0.02938 0.00707 0.00000 -0.03912 0.02027 178 2S -0.16432 -0.03905 -0.00003 0.41485 -0.33424 179 3S -0.32564 0.36173 0.00002 -0.41125 0.00008 180 4PX 0.04067 -0.01688 0.05622 -0.02260 0.07147 181 4PY 0.78467 0.02671 0.01566 0.14334 -0.05299 182 4PZ 0.82575 -0.03004 -0.01765 0.05515 0.18057 183 5PX -0.09914 -0.00083 0.06071 -0.03946 -0.04909 184 5PY -1.17036 -0.49186 0.01688 0.08472 -0.15012 185 5PZ -1.35420 -0.43913 -0.01907 -0.05044 -0.28950 186 10 O 1S -0.01946 0.02249 0.00000 -0.00533 -0.00721 187 2S 0.10278 -0.03439 0.00000 0.01997 -0.00315 188 3S -0.33450 -0.39680 -0.00002 0.10746 -0.00128 189 4PX -0.00188 -0.10289 0.43395 0.04559 0.04941 190 4PY 0.32488 0.28913 0.12093 -0.11186 -0.17056 191 4PZ 0.28229 -0.07107 -0.13628 0.04572 0.00601 192 5PX 0.01177 0.14177 -0.59962 -0.04835 -0.08264 193 5PY 0.26184 -0.51020 -0.16709 0.17474 0.40508 194 5PZ 0.26977 -0.00127 0.18830 0.00135 0.09626 146 147 148 149 150 V V V V V EIGENVALUES -- 0.69805 0.69906 0.70462 0.72208 0.73347 1 1 Cu 1S -0.05098 -0.00004 0.11361 -0.15963 0.00025 2 2S -0.06109 -0.00003 0.21703 -0.24266 0.00039 3 3S 0.87709 0.00039 -2.90963 3.13431 -0.00974 4 4PX -0.00382 -0.02294 -0.00222 -0.00900 0.01183 5 4PY 0.00389 -0.00638 0.02295 0.02823 0.00335 6 4PZ -0.00885 0.00719 0.01325 -0.00361 -0.00367 7 5PX -0.03459 0.34003 -0.19009 0.13050 -0.56635 8 5PY 0.19055 0.09523 0.30882 -0.28587 -0.15629 9 5PZ 0.06108 -0.10683 -0.33084 0.16193 0.17522 10 6PX 0.41385 1.90342 -1.67857 0.61141 -0.50007 11 6PY -0.21080 0.53107 3.02643 -0.12168 -0.13133 12 6PZ 1.14262 -0.59676 -2.65754 1.83878 0.13886 13 7D 0 -0.02547 -0.07693 -0.04719 0.03053 -0.09416 14 7D+1 -0.04381 0.14754 -0.03022 -0.01143 0.15682 15 7D-1 0.05272 -0.03306 0.02897 0.08660 0.04869 16 7D+2 0.02398 -0.08430 -0.02086 0.00029 0.05587 17 7D-2 0.03609 0.22546 0.00003 0.03075 0.01293 18 8D 0 0.04037 0.12084 0.11316 -0.04200 0.16363 19 8D+1 0.05922 -0.23125 0.04517 0.02213 -0.27004 20 8D-1 -0.06891 0.05019 -0.02484 -0.14700 -0.09172 21 8D+2 -0.02542 0.12931 0.07886 0.00744 -0.10949 22 8D-2 -0.04365 -0.34892 0.03505 -0.04766 -0.00113 23 2 Cu 1S -0.00273 0.03611 -0.04309 0.09232 0.04103 24 2S -0.01618 0.03429 -0.08587 0.18638 0.12500 25 3S -0.13175 -1.51101 1.43135 -1.15253 0.70531 26 4PX -0.00484 -0.00188 0.01192 -0.00181 0.01847 27 4PY 0.00450 -0.00249 -0.00117 0.00335 0.01410 28 4PZ -0.00291 -0.00393 -0.00370 -0.00861 0.00195 29 5PX 0.04952 0.34127 -0.27312 0.29583 -0.42931 30 5PY 0.03182 -0.00502 0.09558 -0.05933 0.01005 31 5PZ -0.04496 -0.11903 0.03570 0.02580 -0.14359 32 6PX 0.03614 0.03441 -0.21363 0.29135 -0.06024 33 6PY -0.10630 -0.08310 -0.38156 -0.01286 -0.01343 34 6PZ -0.13053 0.05209 0.48944 -0.33132 0.10912 35 7D 0 0.06987 0.11423 0.00997 -0.05846 -0.03993 36 7D+1 0.09321 -0.00646 0.08952 -0.09644 -0.04413 37 7D-1 0.04171 0.03818 0.05429 0.06592 0.03504 38 7D+2 0.13715 -0.18785 -0.00385 -0.03787 -0.02147 39 7D-2 -0.08040 -0.10290 -0.04548 0.02079 0.14681 40 8D 0 -0.11007 -0.16481 -0.01219 0.09944 0.05293 41 8D+1 -0.12741 0.04353 -0.12061 0.15502 0.07359 42 8D-1 -0.06223 -0.05536 -0.07932 -0.09492 -0.05304 43 8D+2 -0.20612 0.26599 0.01267 0.04600 0.05244 44 8D-2 0.10544 0.16931 0.04073 -0.02729 -0.24913 45 3 Cu 1S 0.01710 -0.03269 -0.05273 0.07311 -0.00397 46 2S 0.02439 -0.09955 -0.13559 0.14728 -0.11249 47 3S 0.21843 -0.35635 -0.83603 0.40241 -1.17277 48 4PX 0.00110 -0.00853 0.00409 -0.00423 -0.00164 49 4PY -0.00272 0.00030 0.00934 0.00509 -0.00359 50 4PZ 0.00516 0.00389 0.00588 0.00119 0.02217 51 5PX 0.04525 0.21992 -0.06142 0.08209 -0.00405 52 5PY -0.02145 -0.03197 -0.09714 -0.06972 0.15269 53 5PZ -0.04259 -0.16322 -0.17108 0.00954 -0.47097 54 6PX -0.16262 0.06966 0.32372 -0.08159 0.32379 55 6PY 0.03444 -0.14586 -0.12350 -0.05752 -0.03068 56 6PZ -0.05022 0.05264 0.06222 -0.17826 -0.07458 57 7D 0 0.00375 -0.00929 -0.09072 0.03169 -0.11461 58 7D+1 0.03636 0.03851 0.07698 -0.05459 -0.05693 59 7D-1 -0.08838 0.13003 -0.02582 -0.04001 0.07831 60 7D+2 -0.13621 0.05009 -0.04400 -0.08260 -0.05550 61 7D-2 -0.16519 -0.01574 -0.00703 0.11958 0.03954 62 8D 0 -0.00910 -0.00585 0.13063 -0.05429 0.16787 63 8D+1 -0.03869 -0.04817 -0.11373 0.08124 0.08987 64 8D-1 0.13005 -0.20125 0.04167 0.07073 -0.09789 65 8D+2 0.20618 -0.08141 0.06571 0.13136 0.07767 66 8D-2 0.24913 0.01511 0.01004 -0.19025 -0.05500 67 4 Cu 1S 0.01699 0.03271 -0.05276 0.07311 0.00394 68 2S 0.02407 0.09953 -0.13566 0.14727 0.11228 69 3S 0.21724 0.35649 -0.83621 0.40254 1.16368 70 4PX 0.00330 -0.00790 -0.00414 0.00119 -0.01468 71 4PY -0.00210 -0.00489 0.00705 0.00660 -0.00094 72 4PZ 0.00447 0.00129 0.00847 -0.00051 -0.01710 73 5PX -0.04502 0.22588 -0.00247 -0.01935 0.32040 74 5PY -0.04691 0.15601 -0.08079 -0.09799 -0.06443 75 5PZ -0.01456 0.02300 -0.18964 0.04143 0.37122 76 6PX 0.07091 -0.04830 -0.13493 -0.01077 0.25024 77 6PY 0.09896 0.15193 -0.25141 -0.03778 0.18973 78 6PZ -0.12331 -0.05955 0.20630 -0.20050 -0.10389 79 7D 0 -0.04249 -0.06193 -0.00613 -0.03587 0.09423 80 7D+1 0.11999 0.06949 -0.06880 0.03560 0.09474 81 7D-1 -0.08913 -0.05771 -0.04884 0.07273 -0.08713 82 7D+2 -0.15346 0.05474 -0.05690 0.09509 0.03006 83 7D-2 -0.08481 -0.07964 -0.08007 -0.09909 0.02176 84 8D 0 0.07411 0.10015 0.00808 0.05217 -0.14596 85 8D+1 -0.18767 -0.09308 0.09784 -0.06016 -0.13184 86 8D-1 0.12585 0.09937 0.07364 -0.10949 0.11451 87 8D+2 0.22725 -0.06826 0.08196 -0.15319 -0.03611 88 8D-2 0.12092 0.12943 0.11985 0.16187 -0.03249 89 5 Cu 1S 0.05118 0.00007 -0.04255 0.08477 -0.00015 90 2S 0.11607 0.00014 -0.15126 0.18647 -0.00024 91 3S -0.67039 -0.00038 1.83035 -1.24983 0.01109 92 4PX 0.00199 -0.00301 -0.00285 -0.00153 0.00747 93 4PY -0.00008 -0.00084 0.00382 0.00602 0.00206 94 4PZ 0.00623 0.00096 -0.00569 0.00045 -0.00232 95 5PX -0.00764 -0.07308 -0.01793 0.06261 -0.18714 96 5PY 0.08481 -0.02027 -0.18098 -0.09142 -0.05211 97 5PZ 0.05049 0.02290 -0.21780 0.11828 0.05652 98 6PX -0.00826 -0.23258 0.06355 0.05217 -0.10359 99 6PY 0.15676 -0.06477 -0.67560 0.06218 -0.03165 100 6PZ 0.11135 0.07307 -0.39735 0.22130 0.03141 101 7D 0 0.00153 0.02269 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1.61918 0.33702 0.00444 180 4PX 0.07350 -0.16410 -0.02461 0.06556 0.07085 181 4PY -0.18074 -0.04602 0.05936 -0.18857 0.02016 182 4PZ 0.07264 0.05170 -0.02589 0.04144 -0.02217 183 5PX -0.04586 0.27628 -0.08629 -0.06226 0.30404 184 5PY 0.13609 0.07716 -0.10778 -0.20474 0.08543 185 5PZ -0.02363 -0.08698 -0.37009 -0.37986 -0.09639 186 10 O 1S 0.00471 0.00001 0.01201 0.03276 -0.00002 187 2S -0.07209 -0.00013 -0.02255 -0.06930 0.00017 188 3S 0.05629 -0.00002 -0.36027 -0.36468 -0.00064 189 4PX 0.17127 -0.05736 -0.12367 0.05959 0.46426 190 4PY -0.33564 -0.01650 0.39980 0.25872 0.13063 191 4PZ 0.24716 0.01850 -0.03916 0.41935 -0.14607 192 5PX -0.23954 0.09070 0.19078 -0.08055 -0.77786 193 5PY 0.49131 0.02603 -0.64567 -0.63505 -0.21867 194 5PZ -0.32619 -0.02911 0.03477 -0.82003 0.24501 151 152 153 154 155 V V V V V EIGENVALUES -- 0.73391 0.76921 0.77567 0.79544 0.80263 1 1 Cu 1S -0.04072 0.00001 0.02688 -0.00492 -0.10154 2 2S -0.06342 0.00001 -0.01423 -0.00722 -0.11865 3 3S 1.61433 -0.00020 -0.67356 1.15032 2.26665 4 4PX 0.00006 0.00786 0.00339 -0.00059 0.00287 5 4PY -0.00905 0.00218 -0.02492 -0.00024 0.00226 6 4PZ -0.00810 -0.00247 -0.01133 -0.00209 0.01113 7 5PX 0.17460 0.20015 -0.04902 0.20193 -0.07882 8 5PY -0.20675 0.05583 0.18212 -0.48560 0.14394 9 5PZ 0.38544 -0.06292 0.00571 0.21209 -0.12247 10 6PX 1.12884 2.61800 -0.90921 0.62417 0.01643 11 6PY -1.04713 0.73010 4.01850 -0.11914 -1.02882 12 6PZ 2.67743 -0.82234 0.67129 1.88058 -0.86164 13 7D 0 -0.06187 0.00386 -0.04313 0.06335 0.07763 14 7D+1 -0.06109 -0.01306 -0.01754 0.05145 0.00829 15 7D-1 0.07561 0.02171 -0.07691 -0.00315 0.05405 16 7D+2 -0.00286 0.03984 0.04341 -0.02864 0.04930 17 7D-2 0.02969 -0.07026 0.00173 -0.02326 0.04755 18 8D 0 0.06704 -0.00724 0.07581 -0.09154 -0.11882 19 8D+1 0.09572 0.02292 0.02348 -0.06818 0.01047 20 8D-1 -0.12608 -0.03517 0.13286 -0.01297 -0.10982 21 8D+2 -0.03416 -0.06488 -0.05643 0.04110 -0.10898 22 8D-2 -0.07224 0.11550 0.00887 0.02689 -0.10446 23 2 Cu 1S 0.00188 -0.01367 -0.07815 0.03421 0.08991 24 2S 0.02756 -0.04921 -0.14519 0.09890 0.24764 25 3S -0.50569 -0.77965 1.43400 -0.52577 -0.36084 26 4PX -0.00583 -0.00258 -0.00002 0.00179 0.01025 27 4PY -0.00272 -0.00235 -0.00437 -0.00184 0.00042 28 4PZ -0.00306 0.00636 0.00598 -0.00726 -0.00493 29 5PX 0.05749 0.08420 -0.22948 0.05166 -0.11425 30 5PY 0.01695 -0.00298 -0.00234 -0.05391 0.06049 31 5PZ -0.03534 -0.04493 -0.03149 -0.00572 -0.03488 32 6PX 0.05638 -0.13241 -0.27668 0.10103 0.23372 33 6PY 0.06677 0.19260 -0.54296 -0.02091 0.17910 34 6PZ -0.37461 -0.22520 0.05162 -0.22479 0.07910 35 7D 0 -0.07085 0.00840 0.03084 -0.06917 -0.12358 36 7D+1 -0.04556 -0.10754 -0.05218 0.08024 0.06940 37 7D-1 -0.16893 0.14760 -0.09200 -0.09709 -0.08133 38 7D+2 -0.00400 0.06954 0.02665 0.00935 0.01908 39 7D-2 -0.09601 0.12141 -0.02293 0.00425 -0.04005 40 8D 0 0.10822 -0.01433 -0.06146 0.11930 0.21347 41 8D+1 0.07432 0.15988 0.08474 -0.12368 -0.11234 42 8D-1 0.26164 -0.23609 0.15902 0.15552 0.11802 43 8D+2 0.01664 -0.11923 -0.02975 -0.02077 -0.03283 44 8D-2 0.15274 -0.19202 0.03462 0.00039 0.06642 45 3 Cu 1S 0.00156 0.05562 -0.00182 -0.01074 0.04006 46 2S 0.01621 0.12054 0.02160 -0.01923 0.06461 47 3S 0.75589 -0.62593 -0.17569 0.58014 -0.73805 48 4PX 0.00438 0.00597 0.00061 -0.00052 0.00411 49 4PY -0.00062 0.00273 0.00209 -0.00110 -0.00916 50 4PZ 0.00293 -0.00552 -0.00286 0.00422 0.00856 51 5PX -0.02684 -0.13819 -0.07143 0.02892 -0.03095 52 5PY -0.01567 0.01641 -0.07116 -0.01602 0.17740 53 5PZ 0.03971 0.00829 0.00194 0.03929 -0.21262 54 6PX -0.26386 -0.24251 0.17700 -0.15675 -0.01871 55 6PY 0.00219 0.09933 -0.33974 -0.10573 0.10325 56 6PZ -0.06595 0.02756 -0.17353 -0.07209 -0.09612 57 7D 0 -0.02452 0.00104 0.01840 0.05955 0.10131 58 7D+1 0.17143 -0.13171 -0.07155 0.07157 -0.01049 59 7D-1 -0.07246 0.09875 0.01967 -0.04134 0.00559 60 7D+2 0.11568 -0.10828 0.16839 -0.02098 0.05721 61 7D-2 0.13267 0.04971 -0.11819 -0.08325 -0.17057 62 8D 0 0.03827 -0.00912 -0.02867 -0.09373 -0.17815 63 8D+1 -0.27269 0.20020 0.12041 -0.12214 0.02500 64 8D-1 0.11519 -0.15520 -0.03664 0.06702 -0.00704 65 8D+2 -0.18368 0.17764 -0.28855 0.03837 -0.09834 66 8D-2 -0.22167 -0.06764 0.20720 0.13334 0.29449 67 4 Cu 1S 0.00161 -0.05562 -0.00180 -0.01075 0.04008 68 2S 0.01758 -0.12055 0.02164 -0.01926 0.06459 69 3S 0.76968 0.62567 -0.17599 0.58022 -0.73883 70 4PX -0.00139 0.00842 -0.00294 0.00314 0.00604 71 4PY -0.00219 0.00128 0.00110 -0.00008 -0.00863 72 4PZ 0.00448 0.00100 -0.00175 0.00307 0.00796 73 5PX 0.05125 -0.09342 0.08475 0.00829 -0.17626 74 5PY 0.00430 -0.08094 -0.02760 -0.02175 0.13711 75 5PZ 0.02080 0.06438 -0.04715 0.04574 -0.16721 76 6PX 0.15156 -0.13755 -0.05563 0.12133 -0.08714 77 6PY 0.11942 -0.20532 -0.40452 -0.02827 0.08424 78 6PZ -0.19675 0.09178 -0.10052 -0.15942 -0.07482 79 7D 0 0.14894 0.09746 -0.01885 0.06212 0.03751 80 7D+1 -0.12846 -0.02407 0.02039 0.07365 0.12278 81 7D-1 -0.10628 -0.17615 -0.06960 -0.06530 -0.05961 82 7D+2 0.11502 0.00369 -0.00249 -0.06254 -0.07981 83 7D-2 -0.05775 0.01356 0.20625 -0.01729 0.12777 84 8D 0 -0.23868 -0.14705 0.03217 -0.10314 -0.06055 85 8D+1 0.20772 0.04758 -0.03284 -0.11617 -0.21751 86 8D-1 0.16427 0.27504 0.12024 0.10609 0.10184 87 8D+2 -0.19072 -0.01691 0.01019 0.10440 0.13412 88 8D-2 0.09607 -0.02425 -0.35519 0.03447 -0.22214 89 5 Cu 1S 0.02514 -0.00001 -0.02534 -0.06207 0.04208 90 2S 0.04120 -0.00001 -0.04581 -0.20180 0.12623 91 3S -1.85637 0.00025 0.26690 -1.45778 0.33531 92 4PX -0.00185 -0.00188 0.00414 -0.00685 -0.00224 93 4PY 0.00244 -0.00052 -0.00987 -0.00283 0.00545 94 4PZ -0.00390 0.00060 0.00443 -0.02432 -0.00230 95 5PX 0.10124 0.04162 -0.06222 0.14999 -0.02719 96 5PY 0.02099 0.01162 0.07147 -0.01123 0.02936 97 5PZ 0.34521 -0.01317 -0.13470 0.46765 -0.06050 98 6PX -0.06114 -0.14198 0.08127 -0.04042 0.01706 99 6PY 0.45066 -0.03966 -0.58140 0.22757 0.11340 100 6PZ 0.20747 0.04454 -0.25709 0.07330 0.15526 101 7D 0 -0.04581 -0.05996 -0.10377 0.06545 0.15505 102 7D+1 -0.03859 0.08393 -0.03212 -0.03049 0.10849 103 7D-1 0.00556 0.08569 -0.15479 0.15286 0.01305 104 7D+2 0.01747 0.13227 0.05441 0.04280 -0.04512 105 7D-2 0.01649 -0.15208 -0.01678 0.08077 -0.03318 106 8D 0 0.04955 0.10122 0.17813 -0.10753 -0.26108 107 8D+1 0.04974 -0.14124 0.05736 0.04898 -0.18047 108 8D-1 -0.00951 -0.14622 0.26122 -0.25815 -0.01836 109 8D+2 -0.03320 -0.22606 -0.09501 -0.06174 0.06756 110 8D-2 -0.02869 0.26131 0.02609 -0.12979 0.05180 111 6 Cu 1S 0.00081 0.02317 -0.02971 -0.03166 0.07235 112 2S 0.00648 0.01105 -0.07369 -0.04532 0.13092 113 3S 0.00974 -1.48721 -1.13307 0.18405 -0.20335 114 4PX -0.00488 -0.00146 0.00870 -0.00789 0.00679 115 4PY -0.00244 -0.00869 0.00143 0.00054 -0.00794 116 4PZ 0.00127 0.00438 -0.00393 -0.00200 0.00481 117 5PX -0.00473 0.24395 -0.04689 -0.07098 0.02987 118 5PY 0.00548 0.26546 0.11343 -0.13235 0.19829 119 5PZ -0.00271 -0.10417 0.04687 0.07303 -0.04212 120 6PX -0.03567 -0.27305 0.20374 0.03870 -0.05447 121 6PY 0.08735 0.30517 -0.08370 -0.03534 0.19405 122 6PZ -0.34748 0.46123 0.08129 -0.25417 0.02633 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0.13820 0.31134 -0.28936 66 8D-2 0.25377 -0.09243 -0.15070 -0.07597 -0.02233 67 4 Cu 1S 0.02671 -0.02003 0.01458 -0.05105 0.04762 68 2S 0.00611 -0.02876 0.03861 -0.10736 0.16419 69 3S -0.64156 -0.37368 0.94027 1.15865 0.61392 70 4PX 0.00851 0.00098 -0.00025 0.00514 -0.00793 71 4PY -0.00500 -0.00023 0.01132 0.00809 -0.00690 72 4PZ -0.00341 0.00065 -0.00239 -0.00202 -0.01244 73 5PX -0.26963 -0.05213 0.15305 0.11680 0.19492 74 5PY 0.05774 -0.07493 -0.15128 -0.10580 -0.02039 75 5PZ -0.07496 0.03034 0.11016 0.26554 0.22833 76 6PX -0.00077 -0.08861 -0.30067 0.26240 0.04254 77 6PY 0.02274 -0.12163 -0.38280 0.04629 0.05783 78 6PZ -0.14660 0.08432 0.17189 0.04079 -0.05343 79 7D 0 0.15983 0.07337 0.02329 0.04768 0.05289 80 7D+1 -0.11543 0.08656 0.02512 0.02624 -0.04199 81 7D-1 0.12498 0.02784 0.06206 0.05711 -0.13075 82 7D+2 0.04492 0.04147 -0.05131 -0.06339 0.08678 83 7D-2 -0.01011 -0.07520 0.16608 -0.16686 0.06321 84 8D 0 -0.28177 -0.12170 -0.03936 -0.08212 -0.10179 85 8D+1 0.17722 -0.14124 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0.03838 0.01708 -0.06444 0.08051 -0.02695 68 2S 0.05981 0.03750 -0.10588 0.20461 -0.06892 69 3S -0.38417 0.30881 1.12840 0.10087 0.23018 70 4PX 0.00526 -0.00506 -0.00764 -0.01296 -0.00196 71 4PY -0.00003 -0.00272 0.00381 -0.00948 0.00004 72 4PZ 0.00225 -0.01158 -0.00810 -0.01277 0.01060 73 5PX -0.10994 0.08283 0.23237 0.17479 -0.08126 74 5PY 0.04162 0.09003 -0.00504 0.03595 0.03585 75 5PZ -0.07088 0.11978 0.26208 0.10825 -0.08939 76 6PX -0.20346 -0.10946 0.13028 -0.24189 0.04554 77 6PY -0.05578 0.01017 -0.09373 -0.15796 0.05132 78 6PZ 0.01112 -0.02759 0.03298 0.06385 -0.06076 79 7D 0 -0.10842 -0.03656 -0.07475 0.10431 0.02999 80 7D+1 0.00485 -0.13740 -0.12483 -0.10022 -0.06851 81 7D-1 0.04272 -0.11056 -0.03431 -0.02517 -0.04040 82 7D+2 0.01176 -0.12868 -0.05664 0.02275 0.10414 83 7D-2 -0.09672 0.00325 -0.06297 -0.17002 -0.02399 84 8D 0 0.19524 0.07246 0.14123 -0.20394 -0.05274 85 8D+1 -0.00687 0.24467 0.25219 0.18073 0.13454 86 8D-1 -0.06492 0.20247 0.06871 0.03267 0.08268 87 8D+2 -0.01759 0.22536 0.11063 -0.04455 -0.20553 88 8D-2 0.17928 -0.00602 0.13304 0.32575 0.06586 89 5 Cu 1S 0.00001 0.00003 -0.04495 -0.00001 0.05043 90 2S 0.00001 0.00007 -0.09400 -0.00002 0.09181 91 3S 0.00027 -0.00020 -1.09206 0.00025 -1.26039 92 4PX 0.00410 0.00619 0.00122 -0.00939 -0.00349 93 4PY 0.00113 0.00173 -0.00420 -0.00261 0.00158 94 4PZ -0.00129 -0.00194 0.00014 0.00295 -0.00972 95 5PX -0.02457 -0.13613 0.06493 0.08953 0.07463 96 5PY -0.00658 -0.03797 -0.00784 0.02493 -0.01021 97 5PZ 0.00768 0.04277 0.19991 -0.02815 0.22855 98 6PX -0.28848 -0.23045 -0.03399 -0.14083 0.03350 99 6PY -0.08010 -0.06425 0.14004 -0.03928 0.11293 100 6PZ 0.09048 0.07241 0.01618 0.04420 0.20730 101 7D 0 0.12674 0.13397 -0.09166 -0.02176 0.10674 102 7D+1 -0.23342 -0.22011 -0.00510 0.03299 0.05539 103 7D-1 0.01998 -0.07515 0.12051 0.02198 0.01072 104 7D+2 0.07733 -0.08873 -0.22491 0.03182 0.01438 105 7D-2 -0.26914 -0.00247 -0.09431 -0.02841 0.00707 106 8D 0 -0.23323 -0.25579 0.16853 0.03728 -0.20873 107 8D+1 0.43007 0.41973 0.00769 -0.05549 -0.10810 108 8D-1 -0.03856 0.14540 -0.22705 -0.04132 -0.03108 109 8D+2 -0.14548 0.17284 0.42223 -0.06104 -0.02012 110 8D-2 0.50058 -0.00096 0.17696 0.05946 -0.01246 111 6 Cu 1S -0.02394 0.04820 -0.06729 0.07874 -0.05492 112 2S -0.07637 0.16658 -0.14813 0.14999 -0.10640 113 3S -0.62916 -0.09428 0.41506 -1.38166 1.05818 114 4PX -0.00136 0.00147 0.01891 -0.00151 0.00176 115 4PY -0.00271 0.01738 -0.00666 0.00591 0.00273 116 4PZ 0.00094 0.00617 -0.02018 0.00067 -0.00051 117 5PX 0.14853 -0.20641 -0.16570 0.25827 -0.07753 118 5PY 0.10588 -0.15822 -0.20930 0.06803 -0.36731 119 5PZ -0.00002 0.03077 0.04905 -0.07787 -0.07462 120 6PX -0.13858 -0.22020 -0.07304 -0.04346 -0.08439 121 6PY 0.10054 0.10784 -0.16088 0.29212 -0.08936 122 6PZ 0.29330 0.19780 -0.13996 0.19757 -0.14390 123 7D 0 0.12573 0.03499 0.02055 -0.16890 0.06187 124 7D+1 0.08656 0.04901 0.01455 0.07980 0.01652 125 7D-1 0.00164 -0.10086 0.05288 -0.08865 -0.04475 126 7D+2 0.10611 -0.01843 -0.08098 0.10758 0.06877 127 7D-2 0.03328 0.04875 -0.19130 -0.10563 -0.01256 128 8D 0 -0.22182 -0.07169 -0.04282 0.34753 -0.12394 129 8D+1 -0.15900 -0.10017 0.00197 -0.14579 -0.03225 130 8D-1 -0.00974 0.17844 -0.07411 0.16787 0.09540 131 8D+2 -0.19339 0.05508 0.10932 -0.22347 -0.14239 132 8D-2 -0.07668 -0.07384 0.36395 0.18895 0.02852 133 7 Cu 1S -0.04355 -0.01749 0.01447 -0.02635 0.05169 134 2S -0.09668 0.00127 0.06307 -0.06322 0.12243 135 3S 1.42231 1.02052 -0.49461 0.64417 -1.21308 136 4PX 0.00537 0.00220 0.00431 0.00231 0.00637 137 4PY -0.00497 0.00113 -0.01201 -0.00713 0.00629 138 4PZ 0.00408 0.00828 -0.00035 -0.00958 -0.00880 139 5PX 0.24895 0.00093 -0.00341 0.03559 -0.29655 140 5PY 0.03430 0.22278 -0.01386 0.05555 -0.19875 141 5PZ -0.03414 -0.13926 0.04773 0.10357 0.14590 142 6PX 0.08024 0.04107 -0.08478 0.06566 -0.32195 143 6PY 0.09219 -0.06803 -0.10291 -0.02147 0.02162 144 6PZ -0.06162 0.02502 -0.09444 0.08653 -0.04054 145 7D 0 -0.00611 -0.02695 0.05343 0.08612 0.09828 146 7D+1 -0.01824 0.05983 -0.04604 -0.11307 -0.21028 147 7D-1 0.10988 -0.15060 -0.03510 -0.03908 -0.01731 148 7D+2 -0.05987 0.08282 0.07937 0.04528 0.11501 149 7D-2 0.00532 0.01673 -0.08532 -0.07656 0.17509 150 8D 0 -0.00212 0.05351 -0.10875 -0.16315 -0.19478 151 8D+1 0.04581 -0.11402 0.08246 0.22504 0.41905 152 8D-1 -0.19452 0.26568 0.06580 0.07603 0.03422 153 8D+2 0.14382 -0.16876 -0.12848 -0.08449 -0.23286 154 8D-2 -0.02458 -0.00021 0.16088 0.14440 -0.34866 155 8 Cu 1S 0.02406 -0.04822 -0.06735 -0.07871 -0.05500 156 2S 0.07645 -0.16659 -0.14828 -0.14991 -0.10655 157 3S 0.62688 0.09453 0.41539 1.38127 1.06003 158 4PX -0.00276 0.00597 -0.02086 0.00139 -0.00280 159 4PY 0.00153 -0.01529 -0.01775 -0.00594 0.00146 160 4PZ 0.00032 -0.00849 -0.00769 -0.00063 0.00092 161 5PX 0.15363 -0.23594 0.24128 0.25461 0.18874 162 5PY -0.02058 0.03487 -0.09586 0.07497 -0.29328 163 5PZ -0.09438 0.10807 -0.07873 -0.08316 -0.15831 164 6PX -0.20624 -0.20871 0.05257 0.00246 0.02450 165 6PY -0.19617 -0.22739 -0.12601 -0.30352 -0.05941 166 6PZ -0.18522 -0.06310 -0.17946 -0.18460 -0.17834 167 7D 0 -0.16316 -0.03748 -0.01110 0.03864 0.05049 168 7D+1 -0.02605 -0.03231 0.08776 0.12073 0.04056 169 7D-1 0.02717 0.05674 -0.00498 0.20998 -0.05637 170 7D+2 -0.06890 -0.06041 -0.19427 0.06454 0.04427 171 7D-2 -0.05320 0.08472 0.03166 -0.03386 0.04095 172 8D 0 0.29806 0.07511 0.03744 -0.08619 -0.09986 173 8D+1 0.03368 0.07194 -0.17342 -0.25829 -0.08313 174 8D-1 -0.04020 -0.09881 0.03617 -0.40510 0.12004 175 8D+2 0.13278 0.08687 0.33182 -0.11081 -0.09046 176 8D-2 0.09200 -0.16527 -0.09417 0.07265 -0.08480 177 9 C 1S 0.00001 0.00000 -0.00194 0.00000 0.00720 178 2S -0.00029 0.00003 0.35039 -0.00004 0.31099 179 3S 0.00103 -0.00012 -0.83446 0.00010 -0.83813 180 4PX -0.09553 -0.02141 -0.02525 0.01208 0.05874 181 4PY -0.02660 -0.00599 0.05515 0.00339 -0.13744 182 4PZ 0.03003 0.00674 -0.03152 -0.00381 0.06515 183 5PX 0.69148 -0.38426 0.31390 0.10211 0.00281 184 5PY 0.19302 -0.10700 -0.64958 0.02843 0.18163 185 5PZ -0.21741 0.12058 0.42394 -0.03209 0.16986 186 10 O 1S 0.00000 0.00000 -0.00151 0.00000 -0.00612 187 2S 0.00005 -0.00003 0.03946 -0.00001 0.03909 188 3S -0.00013 0.00005 -0.00455 -0.00001 0.15416 189 4PX 0.16790 -0.17368 0.10182 0.15854 -0.03766 190 4PY 0.04677 -0.04835 -0.11816 0.04416 0.11298 191 4PZ -0.05255 0.05444 0.21967 -0.04980 -0.01928 192 5PX -0.36943 0.37119 -0.21285 -0.28897 0.07661 193 5PY -0.10293 0.10335 0.25752 -0.08049 -0.21663 194 5PZ 0.11572 -0.11639 -0.44990 0.09077 0.05106 166 167 168 169 170 V V V V V EIGENVALUES -- 0.96458 0.96599 0.98655 0.99815 1.00367 1 1 Cu 1S -0.03629 0.00005 0.00000 -0.00009 -0.00001 2 2S -0.11157 0.00017 0.00005 -0.13938 -0.00011 3 3S -0.91494 0.00143 0.00047 -0.95507 -0.00091 4 4PX -0.00664 -0.01329 0.00498 0.00580 -0.02684 5 4PY -0.01616 -0.00367 0.00140 -0.04408 -0.00752 6 4PZ -0.03544 0.00422 -0.00155 -0.02072 0.00841 7 5PX 0.33481 0.27509 -0.14054 0.36685 1.23092 8 5PY 0.06151 0.07621 -0.03900 -0.01593 0.34347 9 5PZ 1.11987 -0.08787 0.04356 1.15756 -0.38581 10 6PX 1.09584 2.36047 0.44933 0.92551 5.94296 11 6PY -0.54006 0.65838 0.12537 -0.03199 1.65611 12 6PZ 3.00058 -0.74492 -0.14258 2.93408 -1.86469 13 7D 0 0.00459 0.01420 0.03311 -0.00670 0.04293 14 7D+1 0.01715 -0.02613 -0.05003 0.00701 -0.07128 15 7D-1 0.02500 0.00182 -0.03432 0.09762 -0.02139 16 7D+2 -0.05606 0.00812 -0.04982 -0.10894 -0.02394 17 7D-2 -0.02704 -0.02906 0.04556 -0.03324 -0.00854 18 8D 0 0.01674 -0.01673 -0.06483 -0.00872 -0.07927 19 8D+1 -0.01918 0.03080 0.09913 -0.01003 0.13292 20 8D-1 -0.02727 -0.00232 0.06309 -0.23052 0.03478 21 8D+2 0.09457 -0.00992 0.09025 0.20509 0.03590 22 8D-2 0.04975 0.03464 -0.07706 0.04636 0.02957 23 2 Cu 1S 0.05063 0.05224 0.02422 0.00848 0.05596 24 2S 0.13186 0.15850 0.02347 -0.02529 0.07728 25 3S -0.12874 -0.60069 -0.63490 -0.75288 -3.55006 26 4PX 0.00878 0.01099 0.00125 -0.01198 -0.00856 27 4PY 0.00023 0.01607 -0.00358 -0.01055 -0.01482 28 4PZ -0.00177 -0.00164 0.00141 -0.00013 -0.00331 29 5PX -0.16689 -0.17607 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0.65487 -0.29478 2.25009 0.32211 70 4PX -0.00850 -0.00298 -0.00953 -0.01583 -0.00051 71 4PY 0.01092 0.00563 0.00097 0.00536 -0.01007 72 4PZ 0.00705 -0.00523 0.00148 -0.00393 -0.00280 73 5PX 0.36603 0.12264 0.03625 0.45824 0.08137 74 5PY -0.12425 -0.09284 0.03012 -0.19146 0.18804 75 5PZ 0.18425 0.12857 -0.08203 0.41656 0.01054 76 6PX 0.24805 -0.08041 -0.10073 0.26107 -0.52167 77 6PY 0.00812 -0.15482 0.03051 -0.07613 -0.33944 78 6PZ -0.08066 0.00060 -0.02302 0.06202 0.09996 79 7D 0 0.17530 -0.06148 -0.07943 0.05460 -0.03554 80 7D+1 -0.08570 -0.01573 0.08865 -0.13622 -0.09456 81 7D-1 0.08706 0.04547 -0.05661 0.12993 -0.08119 82 7D+2 -0.04647 -0.04700 -0.16539 -0.07590 -0.03628 83 7D-2 0.04345 0.06409 0.15961 0.09667 -0.05236 84 8D 0 -0.34843 0.12198 0.15064 -0.11161 0.07675 85 8D+1 0.19523 0.03867 -0.19081 0.30128 0.19018 86 8D-1 -0.16781 -0.08994 0.10719 -0.26857 0.16579 87 8D+2 0.10682 0.09070 0.32001 0.16105 0.08042 88 8D-2 -0.08914 -0.12765 -0.30776 -0.20087 0.10733 89 5 Cu 1S 0.05627 -0.00005 -0.00002 0.00192 -0.00003 90 2S 0.04779 -0.00002 -0.00006 0.08953 -0.00001 91 3S -2.65538 0.00280 0.00066 -0.73352 0.00021 92 4PX -0.00763 -0.00168 -0.01114 0.00409 0.01022 93 4PY 0.01070 -0.00048 -0.00310 -0.00363 0.00285 94 4PZ -0.01480 0.00055 0.00350 0.00984 -0.00320 95 5PX 0.24315 -0.01196 0.05242 0.03337 -0.06211 96 5PY -0.01713 -0.00324 0.01468 -0.21941 -0.01745 97 5PZ 0.75921 0.00281 -0.01654 -0.08864 0.01932 98 6PX -0.00784 -0.27879 -0.06981 -0.15211 -0.50833 99 6PY 0.29088 -0.07799 -0.01962 0.43942 -0.14135 100 6PZ 0.23432 0.08733 0.02192 -0.09577 0.15943 101 7D 0 0.12518 0.01203 -0.03522 0.07265 0.06728 102 7D+1 0.14161 -0.01549 0.05476 -0.01225 -0.10766 103 7D-1 -0.01130 -0.02350 0.03073 -0.07695 -0.04829 104 7D+2 -0.14977 -0.03752 0.04277 0.20259 -0.06315 105 7D-2 -0.10769 0.04901 -0.03165 0.09729 0.02966 106 8D 0 -0.28229 -0.02787 0.06573 -0.15546 -0.14047 107 8D+1 -0.29711 0.03807 -0.10189 0.01445 0.22669 108 8D-1 0.00681 0.04648 -0.05841 0.20076 0.09390 109 8D+2 0.29931 0.07280 -0.08165 -0.43519 0.11952 110 8D-2 0.21118 -0.09002 0.06214 -0.19582 -0.04155 111 6 Cu 1S 0.02417 0.04665 -0.06750 0.01040 0.07758 112 2S 0.10091 0.09964 -0.14841 0.02606 0.14326 113 3S 0.15764 -1.07508 0.54477 -0.53119 -3.05792 114 4PX 0.00369 -0.00098 -0.00133 -0.00030 0.00131 115 4PY 0.01219 0.00720 -0.00429 0.00259 -0.00845 116 4PZ 0.00603 0.00464 -0.00673 0.00908 0.00271 117 5PX -0.03739 0.10936 -0.08220 -0.02633 0.39109 118 5PY -0.16289 0.04637 -0.03137 0.09211 0.44997 119 5PZ 0.03799 -0.07990 0.09925 -0.06509 -0.04318 120 6PX -0.09399 -0.22901 -0.14675 -0.04023 -0.41386 121 6PY 0.00564 0.28982 -0.09070 0.04472 0.58633 122 6PZ -0.28218 0.39504 0.03390 -0.30822 0.70104 123 7D 0 -0.08754 0.08558 -0.09057 0.00547 -0.09960 124 7D+1 -0.01789 -0.13086 0.15083 -0.01131 -0.20620 125 7D-1 -0.00364 0.01679 -0.02381 -0.08631 0.09856 126 7D+2 0.05659 0.00946 0.02419 -0.00900 -0.05896 127 7D-2 -0.03289 -0.01400 -0.05756 -0.03435 -0.02779 128 8D 0 0.16839 -0.15955 0.17308 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0.04636 -0.00005 0.00003 -0.10944 -0.00008 188 3S 0.13958 -0.00014 0.00005 -0.27221 -0.00027 189 4PX 0.00996 0.37155 0.03081 0.09731 -0.08294 190 4PY 0.07784 0.10345 0.00866 -0.22951 -0.02331 191 4PZ 0.09898 -0.11680 -0.00973 0.10600 0.02615 192 5PX -0.03661 -0.59078 -0.09575 -0.17598 0.12417 193 5PY -0.19408 -0.16440 -0.02683 0.46116 0.03497 194 5PZ -0.28583 0.18589 0.03016 -0.15076 -0.03914 171 172 173 174 175 V V V V V EIGENVALUES -- 1.02945 1.03286 1.05577 1.09614 1.10793 1 1 Cu 1S -0.03164 0.00000 0.00000 0.00000 -0.01432 2 2S -0.03772 -0.00001 0.00000 0.00000 -0.01093 3 3S 1.12878 -0.00055 -0.00020 0.00005 -0.28787 4 4PX 0.00705 -0.00573 -0.00963 0.01730 0.00223 5 4PY -0.00745 -0.00160 -0.00269 0.00482 -0.00099 6 4PZ 0.01586 0.00179 0.00302 -0.00543 0.00622 7 5PX -0.65736 0.33272 1.33287 0.27045 0.15597 8 5PY 1.00347 0.09265 0.37142 0.07518 -0.11222 9 5PZ -1.20331 -0.10403 -0.41837 -0.08494 0.39745 10 6PX -1.12999 0.74058 6.32850 1.07172 0.56131 11 6PY 0.91400 0.20621 1.76320 0.29871 -0.68869 12 6PZ -2.78721 -0.23165 -1.98700 -0.33666 1.17787 13 7D 0 -0.02248 -0.02781 -0.03157 -0.02259 -0.01167 14 7D+1 0.04022 0.04584 0.05997 0.03825 -0.01732 15 7D-1 -0.05446 0.01524 -0.01132 0.00875 0.06842 16 7D+2 -0.08537 0.01775 -0.03055 0.00802 -0.03264 17 7D-2 -0.07392 0.00168 0.08580 0.01202 0.00522 18 8D 0 0.06055 0.04115 0.05547 0.06758 0.05723 19 8D+1 -0.09059 -0.06840 -0.10591 -0.10832 0.03724 20 8D-1 0.11916 -0.02056 0.02185 -0.04807 -0.15980 21 8D+2 0.20995 -0.02271 0.05714 -0.06285 0.12844 22 8D-2 0.17596 -0.00837 -0.15647 0.02838 0.01966 23 2 Cu 1S -0.06460 -0.01941 -0.00779 -0.03576 -0.00396 24 2S -0.17128 -0.02393 -0.04424 -0.02474 -0.07300 25 3S 0.84983 0.00605 -3.12946 0.90690 -0.98971 26 4PX -0.00467 -0.00777 -0.00877 0.01391 -0.01724 27 4PY -0.01862 -0.01291 0.01334 -0.01352 0.00061 28 4PZ -0.00611 -0.00681 -0.00080 0.00709 0.00341 29 5PX -0.03526 0.05783 0.65407 -0.33883 0.45778 30 5PY 0.32175 -0.00062 -0.19277 0.32676 -0.05064 31 5PZ 0.03291 0.17344 -0.11871 -0.24055 0.04064 32 6PX -0.10098 -0.09722 -0.07667 -0.21891 0.10418 33 6PY -0.11816 0.04421 0.16482 0.12383 -0.02732 34 6PZ 0.27328 -0.08676 -0.38956 -0.25029 -0.08419 35 7D 0 0.06840 -0.02796 -0.03428 0.00999 -0.06346 36 7D+1 0.09632 0.11851 -0.06378 -0.07050 -0.00775 37 7D-1 -0.04228 0.13137 -0.05849 0.05624 -0.05777 38 7D+2 0.07256 0.17419 0.07253 -0.04358 0.04048 39 7D-2 0.15218 0.04353 -0.10874 0.10548 -0.00654 40 8D 0 -0.12654 0.06027 0.08653 -0.02681 0.15018 41 8D+1 -0.19519 -0.25269 0.15350 0.17568 0.01415 42 8D-1 0.08790 -0.28911 0.12841 -0.11999 0.14172 43 8D+2 -0.15102 -0.36710 -0.19450 0.10012 -0.09431 44 8D-2 -0.31861 -0.07236 0.23977 -0.24828 0.01327 45 3 Cu 1S 0.06302 -0.00169 -0.00332 -0.01762 -0.00267 46 2S 0.11543 0.01635 0.05378 -0.17773 0.03169 47 3S -2.08392 0.12656 -0.02667 -1.84371 1.22798 48 4PX -0.00268 0.01129 0.01248 -0.02652 -0.00349 49 4PY 0.00280 0.02102 -0.00442 -0.01591 -0.00226 50 4PZ 0.01599 -0.00428 -0.01530 0.02568 -0.01684 51 5PX 0.06112 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-0.01226 0.01203 -0.00258 -0.00282 72 4PZ 0.01229 -0.00560 0.00672 -0.00484 -0.01622 73 5PX -0.42771 -0.20701 -0.10750 0.78896 0.16529 74 5PY -0.03709 0.09121 -0.09814 -0.17496 -0.12698 75 5PZ -0.47932 0.06913 -0.16865 0.22983 0.40514 76 6PX -0.27004 -0.11143 -0.71187 -0.08107 0.12037 77 6PY 0.04537 -0.17475 -0.52428 -0.35106 -0.01115 78 6PZ 0.00543 0.01940 0.24957 0.47440 0.03688 79 7D 0 0.13166 -0.19309 0.03143 0.01842 -0.07092 80 7D+1 0.10641 0.07745 -0.05828 0.07241 -0.02992 81 7D-1 0.04910 -0.04944 -0.00681 0.18406 0.03151 82 7D+2 0.13528 0.04813 0.02334 -0.20273 0.01646 83 7D-2 0.02325 -0.12320 0.10926 -0.11998 0.02060 84 8D 0 -0.26989 0.39208 -0.06942 -0.03689 0.15602 85 8D+1 -0.25440 -0.14026 0.14242 -0.15135 0.06593 86 8D-1 -0.10409 0.10304 0.02066 -0.43612 -0.09027 87 8D+2 -0.30161 -0.09198 -0.03457 0.45170 -0.04128 88 8D-2 -0.05439 0.24531 -0.23039 0.25987 -0.04948 89 5 Cu 1S -0.09759 0.00002 0.00000 0.00001 -0.12348 90 2S -0.16486 0.00002 0.00000 0.00004 -0.36888 91 3S 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0.01694 -0.05028 14 7D+1 -0.08007 0.00563 -0.07394 -0.01533 0.08124 15 7D-1 0.33918 -0.01117 -0.02889 0.04407 0.03322 16 7D+2 0.14172 -0.02021 -0.03651 0.02751 0.04232 17 7D-2 0.20870 0.03494 0.01009 0.03286 -0.01387 18 8D 0 -0.37184 -0.00533 -0.10596 -0.03418 0.15999 19 8D+1 0.20705 0.00195 0.16690 -0.01303 -0.25695 20 8D-1 -0.83413 0.02751 0.08345 -0.03740 -0.11130 21 8D+2 -0.35386 0.04686 0.11350 0.00736 -0.14457 22 8D-2 -0.51742 -0.07144 -0.06975 -0.00611 0.06052 23 2 Cu 1S -0.04323 -0.03455 0.10666 -0.06751 -0.07482 24 2S -0.04752 -0.09139 0.15180 -0.27345 -0.06711 25 3S 0.58402 0.41073 -5.44185 -1.27228 1.37764 26 4PX 0.01188 -0.00279 -0.02345 -0.03247 0.02262 27 4PY -0.00509 0.00251 0.00225 0.00906 -0.00935 28 4PZ 0.00467 -0.00139 0.01232 -0.00686 0.00460 29 5PX -0.18499 0.02771 1.16011 0.77735 -0.43548 30 5PY 0.09469 0.03791 -0.35888 -0.25505 0.44235 31 5PZ -0.10967 0.12232 -0.46059 0.29062 -0.69137 32 6PX -0.09639 0.02005 0.09288 0.12396 -0.46615 33 6PY -0.15803 -0.06260 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-0.22802 -0.31304 0.40690 0.11973 0.40030 74 5PY 0.05258 0.08808 0.29424 -0.53955 -0.53207 75 5PZ -0.39554 -0.04609 0.00216 0.68023 1.11464 76 6PX -0.11541 -0.01025 -0.31416 0.30699 0.70189 77 6PY -0.09058 -0.10266 -0.07518 0.12934 0.11617 78 6PZ -0.01561 -0.17217 0.13478 0.13959 0.14105 79 7D 0 0.05684 -0.03561 0.05001 -0.07629 -0.15171 80 7D+1 0.06449 -0.04446 0.05490 -0.00444 -0.20174 81 7D-1 0.02578 -0.11042 0.02968 0.21582 0.14050 82 7D+2 0.01494 0.06952 -0.04773 0.06263 0.09672 83 7D-2 0.08125 0.02457 -0.07980 0.04656 0.06467 84 8D 0 -0.13391 0.07295 -0.10626 0.20086 0.38181 85 8D+1 -0.15476 0.08980 -0.10917 0.01120 0.50988 86 8D-1 -0.03661 0.24911 -0.05116 -0.55192 -0.37313 87 8D+2 -0.03114 -0.16067 0.12212 -0.16515 -0.22222 88 8D-2 -0.16936 -0.05802 0.18782 -0.11855 -0.15645 89 5 Cu 1S -0.03051 0.00001 -0.00079 -0.12010 -0.00001 90 2S -0.04234 0.00005 -0.00162 -0.24410 -0.00001 91 3S 0.53408 -0.00013 0.00294 0.45646 0.00005 92 4PX 0.00241 -0.02161 -0.01515 0.00621 -0.00547 93 4PY -0.00302 -0.00602 -0.00438 -0.02220 -0.00152 94 4PZ 0.00502 0.00679 0.00477 -0.00030 0.00172 95 5PX -0.07829 0.44198 -0.07317 -0.10073 -0.11874 96 5PY -0.05289 0.12320 -0.01744 0.41420 -0.03308 97 5PZ -0.29647 -0.13880 0.02310 0.04491 0.03727 98 6PX 0.04531 -0.05430 -0.99703 -0.08873 -0.01472 99 6PY -0.23912 -0.01508 -0.27747 0.02228 -0.00408 100 6PZ -0.06784 0.01708 0.31101 -0.28766 0.00460 101 7D 0 -0.08574 -0.08040 -0.00726 0.06182 -0.01226 102 7D+1 -0.06995 0.11476 0.00875 -0.00518 0.01782 103 7D-1 0.06040 0.10763 0.01928 0.17404 0.01522 104 7D+2 -0.00753 0.16432 0.02932 -0.04253 0.02296 105 7D-2 0.02261 -0.18216 -0.04019 0.03446 -0.02430 106 8D 0 0.23101 0.18708 0.00082 -0.15382 0.01631 107 8D+1 0.17848 -0.26767 0.00537 0.00801 -0.02092 108 8D-1 -0.13310 -0.24813 -0.03398 -0.42118 -0.03025 109 8D+2 0.01974 -0.37827 -0.05396 0.10691 -0.04830 110 8D-2 -0.05023 0.41713 0.08790 -0.08042 0.06172 111 6 Cu 1S -0.06975 0.00981 -0.06950 0.00017 0.03529 112 2S -0.12182 -0.03398 -0.05326 -0.04853 0.11374 113 3S 0.38382 -0.90405 -0.35764 -0.72527 0.58948 114 4PX -0.00174 0.00651 0.01215 -0.00435 0.00741 115 4PY 0.00436 -0.02571 -0.00167 -0.01165 0.00288 116 4PZ -0.00575 0.03266 0.00334 0.00734 0.00380 117 5PX -0.07613 0.21701 -0.79669 0.14745 -0.47017 118 5PY -0.27392 0.35406 0.28363 0.38459 0.03091 119 5PZ -0.07112 -0.50535 0.31496 0.00910 -0.02214 120 6PX 0.03739 0.34733 -0.81112 0.05780 -0.10331 121 6PY -0.17330 0.00520 -0.01278 0.11173 -0.10952 122 6PZ 0.11672 0.17520 0.74703 -0.04705 -0.12467 123 7D 0 0.03692 0.02982 0.06292 0.00481 -0.02383 124 7D+1 0.05036 -0.11975 0.11531 0.01749 0.06248 125 7D-1 0.04109 -0.25093 0.00918 -0.01745 0.01356 126 7D+2 0.07667 -0.09572 -0.26981 -0.04672 -0.07899 127 7D-2 0.01407 0.04395 -0.01336 0.04544 -0.04478 128 8D 0 -0.10023 -0.07122 -0.17822 -0.01808 0.05257 129 8D+1 -0.10765 0.29191 -0.32494 -0.04962 -0.16599 130 8D-1 -0.07825 0.56821 -0.04984 0.03256 -0.04065 131 8D+2 -0.18673 0.19355 0.73145 0.11506 0.22977 132 8D-2 -0.00982 -0.11982 0.06856 -0.12383 0.12869 133 7 Cu 1S -0.04321 0.03461 -0.10755 -0.06609 0.07485 134 2S -0.04749 0.09151 -0.15544 -0.27140 0.06717 135 3S 0.58398 -0.41123 5.42454 -1.34467 -1.37792 136 4PX -0.00341 -0.00003 -0.02173 0.01507 0.00896 137 4PY -0.00935 -0.00329 -0.01460 0.02243 0.01815 138 4PZ 0.00947 0.00227 0.00164 -0.02172 -0.01452 139 5PX 0.02614 -0.02791 0.88470 -0.28024 0.27384 140 5PY 0.15353 -0.03810 0.92233 -0.55870 -0.48748 141 5PZ -0.17602 -0.12219 -0.17446 0.62133 0.74225 142 6PX 0.18830 -0.02230 0.11184 -0.21938 -0.37236 143 6PY -0.07867 0.06202 0.04578 -0.13323 -0.25875 144 6PZ -0.00338 -0.01155 0.01640 -0.17153 0.15518 145 7D 0 0.03224 -0.03610 0.08938 0.02382 0.07493 146 7D+1 0.01220 -0.02810 0.01782 0.02843 -0.01823 147 7D-1 0.10611 0.03247 0.04440 -0.22101 -0.13617 148 7D+2 0.05326 -0.01691 -0.02122 0.01572 -0.09136 149 7D-2 -0.01816 0.01566 -0.17119 0.04175 0.00029 150 8D 0 -0.07772 0.08887 -0.23115 -0.06211 -0.21882 151 8D+1 -0.02210 0.06012 -0.04601 -0.07634 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0.08985 -0.08180 16 7D+2 -0.11282 0.10452 0.30195 0.17416 0.04517 17 7D-2 -0.05878 0.02242 0.12439 -0.33754 -0.02184 18 8D 0 0.08937 0.49240 0.09727 -0.13182 -1.04503 19 8D+1 -0.10069 -0.81631 0.20021 0.31141 -0.66420 20 8D-1 -0.01815 -0.24941 0.57885 -0.26433 0.25143 21 8D+2 0.39253 -0.28127 -0.82625 -0.51303 -0.14373 22 8D-2 0.24043 -0.08607 -0.32141 0.99643 0.06199 23 2 Cu 1S -0.18093 0.03930 -0.00302 0.05658 -0.08165 24 2S -0.40871 0.03412 0.06865 0.21111 -0.21467 25 3S 1.04470 -2.12986 1.46133 1.29155 -0.35833 26 4PX -0.00819 -0.00904 0.01708 0.02135 -0.01327 27 4PY -0.01559 0.00760 -0.02294 0.00480 0.00006 28 4PZ 0.01299 -0.01718 -0.00633 -0.01058 0.00820 29 5PX 0.08296 0.46392 -0.76414 -0.69071 0.39862 30 5PY 0.40299 -0.29926 0.24961 0.04672 -0.11223 31 5PZ -0.44048 0.04970 0.23103 0.34203 -0.07828 32 6PX -0.36679 0.04389 -0.23483 -0.00237 -0.05510 33 6PY -0.17082 0.04489 -0.14695 0.06153 0.00234 34 6PZ 0.22962 -0.28202 0.01990 -0.15089 -0.12354 35 7D 0 -0.06065 -0.01772 0.03397 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0.10355 -0.04806 56 6PZ -0.08513 -0.00645 0.06715 -0.08302 0.01701 57 7D 0 0.02510 0.16389 -0.07052 0.04067 -0.07992 58 7D+1 0.07494 -0.15746 0.04005 -0.03134 0.06997 59 7D-1 -0.02757 -0.06895 0.06610 0.01101 0.07829 60 7D+2 0.06711 0.02397 0.04070 -0.00255 0.00884 61 7D-2 -0.06775 0.08743 -0.02324 0.01637 -0.03311 62 8D 0 -0.06304 -0.45190 0.21283 -0.09090 0.25008 63 8D+1 -0.20074 0.42732 -0.13577 0.07795 -0.18406 64 8D-1 0.06784 0.18510 -0.19953 -0.01885 -0.22732 65 8D+2 -0.18399 -0.06515 -0.12854 0.00290 -0.03085 66 8D-2 0.18385 -0.24087 0.07982 -0.03804 0.08015 67 4 Cu 1S -0.07572 0.05265 0.00370 -0.02355 0.02148 68 2S -0.20939 0.19613 0.06175 -0.05706 0.11876 69 3S 0.09890 1.51675 1.48001 0.12523 0.98106 70 4PX -0.00079 -0.02545 -0.00711 -0.00856 -0.02017 71 4PY -0.01151 -0.00747 0.00071 -0.00749 -0.00516 72 4PZ 0.01318 -0.01038 -0.01147 0.00110 -0.00354 73 5PX 0.13267 0.93151 0.65585 0.11983 0.40741 74 5PY 0.17014 0.37176 -0.04793 -0.04104 -0.06749 75 5PZ -0.27376 0.19377 0.40208 -0.05739 0.41398 76 6PX -0.10112 -0.27460 0.09339 -0.01377 0.07911 77 6PY -0.11192 -0.20561 -0.04578 -0.15004 -0.00726 78 6PZ -0.01736 0.22082 0.02879 0.13542 -0.02895 79 7D 0 0.07124 0.03019 0.01300 -0.00184 0.02503 80 7D+1 0.00947 -0.15646 -0.09071 -0.03210 -0.09786 81 7D-1 -0.09099 -0.05861 -0.00309 -0.03420 0.00272 82 7D+2 -0.03014 -0.18607 -0.05415 -0.02570 -0.09044 83 7D-2 0.04171 -0.03589 0.04120 -0.01294 0.01404 84 8D 0 -0.19052 -0.07715 -0.05070 -0.00238 -0.05161 85 8D+1 -0.01980 0.42819 0.27660 0.07453 0.29962 86 8D-1 0.24271 0.16349 0.01999 0.07415 -0.01436 87 8D+2 0.08408 0.50857 0.17301 0.06423 0.24696 88 8D-2 -0.11755 0.09785 -0.12695 0.03099 -0.04283 89 5 Cu 1S -0.02311 0.00008 0.06103 -0.00002 0.15735 90 2S -0.11277 0.00012 0.07799 -0.00008 0.43916 91 3S -0.86508 -0.00148 -1.41539 -0.00019 -0.47749 92 4PX -0.00298 -0.00838 -0.00321 0.00557 0.00522 93 4PY -0.01121 -0.00233 0.00321 0.00155 0.01031 94 4PZ -0.01944 0.00263 -0.00740 -0.00176 0.02577 95 5PX 0.11603 -0.07888 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4PY -0.00684 0.01475 -0.00969 -0.03173 -0.00742 116 4PZ 0.00156 0.00331 0.00159 -0.00880 -0.01040 117 5PX 0.03120 -0.41762 0.20707 0.31035 0.11432 118 5PY 0.31007 -0.14830 0.86848 0.65820 0.36107 119 5PZ 0.07854 0.04107 0.31428 0.06745 0.12086 120 6PX 0.00234 -0.29839 -0.01581 0.18390 -0.04559 121 6PY 0.01773 0.01552 0.09604 -0.10238 -0.05195 122 6PZ -0.05716 0.21125 -0.12047 -0.14259 -0.15143 123 7D 0 -0.01195 0.03878 -0.08643 -0.08139 -0.03379 124 7D+1 -0.00873 0.03824 -0.02108 0.02995 0.01481 125 7D-1 0.00905 0.01272 0.04681 0.06203 0.07015 126 7D+2 -0.04995 -0.00960 -0.05804 -0.13159 -0.06627 127 7D-2 -0.01628 -0.06266 0.10139 0.10744 0.04988 128 8D 0 0.04144 -0.10858 0.24570 0.23433 0.09522 129 8D+1 0.02266 -0.11054 0.04004 -0.07971 -0.03996 130 8D-1 -0.02881 -0.03475 -0.15198 -0.16959 -0.18035 131 8D+2 0.11848 0.05107 0.21096 0.35678 0.20052 132 8D-2 0.02787 0.17872 -0.27993 -0.31196 -0.14640 133 7 Cu 1S -0.18092 -0.03928 -0.00294 -0.05659 -0.08165 134 2S -0.40868 -0.03389 0.06875 -0.21111 -0.21472 135 3S 1.04462 2.13301 1.45718 -1.29108 -0.35902 136 4PX 0.02005 0.00642 -0.00449 0.02287 0.01364 137 4PY -0.00772 -0.00839 -0.02893 0.00752 0.00756 138 4PZ 0.00412 0.01800 0.00040 -0.00331 -0.00026 139 5PX -0.48412 0.15781 0.54000 -0.64411 -0.26802 140 5PY 0.24493 0.47351 0.61218 -0.41844 -0.29808 141 5PZ -0.26227 -0.24498 -0.17817 0.07713 0.13104 142 6PX 0.46034 0.20309 0.24427 0.10818 -0.02847 143 6PY 0.05964 0.02376 -0.01334 -0.03208 0.00974 144 6PZ -0.03015 0.20436 -0.13120 0.11769 -0.13186 145 7D 0 -0.16853 -0.05931 0.04171 -0.09402 -0.04071 146 7D+1 -0.03903 0.02227 0.01113 -0.07668 -0.04204 147 7D-1 0.07716 0.11507 0.04291 -0.01632 -0.03732 148 7D+2 0.15280 0.03765 0.06797 0.09194 0.00094 149 7D-2 0.06484 -0.00445 -0.15827 0.11365 0.10922 150 8D 0 0.44802 0.13254 -0.11652 0.27173 0.11645 151 8D+1 0.09273 -0.05298 -0.06804 0.20479 0.11087 152 8D-1 -0.20816 -0.28933 -0.12323 0.04928 0.10902 153 8D+2 -0.41340 -0.10202 -0.15340 -0.23507 -0.00374 154 8D-2 -0.16431 0.04104 0.44075 -0.33813 -0.30950 155 8 Cu 1S -0.04110 -0.03609 0.00819 0.08280 -0.08420 156 2S -0.09419 -0.14593 -0.06472 0.26610 -0.23326 157 3S -0.54997 0.01958 -1.50700 0.58801 -0.22215 158 4PX -0.00024 0.00954 0.01358 -0.01131 0.00374 159 4PY -0.00863 -0.01040 -0.00264 0.02818 -0.00407 160 4PZ 0.00356 -0.00823 -0.00633 0.01280 -0.01416 161 5PX -0.12687 -0.38544 -0.38789 0.49306 -0.18647 162 5PY 0.26611 -0.07380 0.70281 -0.43414 0.27713 163 5PZ 0.12830 0.21190 0.50097 -0.31968 0.21524 164 6PX -0.04058 -0.31459 -0.09813 0.15638 -0.02423 165 6PY 0.00573 -0.18614 0.07327 0.19725 -0.04591 166 6PZ -0.04371 -0.01901 -0.09443 0.03574 -0.15805 167 7D 0 -0.02483 -0.04237 -0.05196 0.02269 0.00000 168 7D+1 0.01149 -0.03996 -0.09353 0.08954 -0.05019 169 7D-1 0.01965 0.01539 0.08498 -0.11180 0.08520 170 7D+2 -0.03548 0.05806 0.02094 0.02381 -0.02827 171 7D-2 -0.02586 -0.01371 -0.06798 0.13648 -0.05070 172 8D 0 0.06442 0.11515 0.13997 -0.06688 0.00740 173 8D+1 -0.01160 0.11962 0.26085 -0.26065 0.13333 174 8D-1 -0.05412 -0.03692 -0.26371 0.30983 -0.23533 175 8D+2 0.08139 -0.17524 -0.02183 -0.05239 0.07363 176 8D-2 0.06369 0.02015 0.22393 -0.37873 0.16152 177 9 C 1S -0.01469 0.00001 0.00996 0.00000 0.00862 178 2S -1.22269 -0.00046 -0.53442 -0.00020 0.06439 179 3S 2.53602 0.00106 1.24849 0.00048 -0.08523 180 4PX -0.00336 0.01811 0.04209 0.04801 0.03181 181 4PY -0.04912 0.00495 -0.07320 0.01337 -0.04106 182 4PZ -0.05427 -0.00558 0.06916 -0.01509 0.06483 183 5PX -0.27026 -0.15944 -0.12488 -0.24437 -0.01906 184 5PY 0.54362 -0.04445 0.02622 -0.06798 -0.08190 185 5PZ -0.37842 0.04967 -0.37510 0.07666 -0.13323 186 10 O 1S 0.01567 0.00000 0.00359 0.00000 -0.00586 187 2S -0.14051 -0.00002 -0.02556 -0.00001 0.04972 188 3S -0.24984 -0.00018 -0.19671 -0.00006 -0.02523 189 4PX 0.04451 -0.00675 0.02723 0.04026 -0.01106 190 4PY -0.12157 -0.00191 -0.02001 0.01120 0.06104 191 4PZ 0.03388 0.00220 0.06897 -0.01263 0.01892 192 5PX -0.04522 0.06342 -0.08515 -0.11742 0.00208 193 5PY 0.08219 0.01780 0.08183 -0.03272 -0.07159 194 5PZ -0.07107 -0.02015 -0.19836 0.03684 -0.05680 186 187 188 189 190 V V V V V EIGENVALUES -- 1.58916 1.68934 1.79512 1.94583 2.05064 1 1 Cu 1S 0.00002 0.69578 -0.23316 0.00423 0.00000 2 2S 0.00004 1.64196 -0.54770 0.05906 0.00000 3 3S 0.00010 4.63230 -0.50758 0.06909 -0.00002 4 4PX 0.00175 0.02437 -0.00744 0.00742 -0.05955 5 4PY 0.00048 -0.09480 0.02194 -0.01911 -0.01659 6 4PZ -0.00055 -0.00653 -0.00422 0.00666 0.01870 7 5PX 0.07661 0.15843 -0.25963 -0.18085 2.41874 8 5PY 0.02138 0.53081 0.68856 -0.05726 0.67396 9 5PZ -0.02398 0.97543 -0.21570 -0.62663 -0.75959 10 6PX -1.24644 -0.90981 -0.48156 0.37882 9.51017 11 6PY -0.34719 3.71944 -0.29767 -2.23338 2.64984 12 6PZ 0.39138 0.40318 -1.79729 -0.77494 -2.98659 13 7D 0 0.02326 -0.03385 0.02188 0.02256 -0.01531 14 7D+1 -0.03510 -0.01392 0.01220 0.01449 0.02636 15 7D-1 -0.02429 -0.03797 0.00590 -0.03270 0.00426 16 7D+2 -0.03539 0.01561 -0.00223 0.02565 0.00248 17 7D-2 0.03261 -0.00218 -0.00049 0.00298 0.01298 18 8D 0 -0.05090 0.05410 -0.07673 -0.13160 0.06660 19 8D+1 0.07508 0.06643 -0.07856 -0.06784 -0.11632 20 8D-1 0.05948 0.08687 -0.00430 0.13729 -0.01278 21 8D+2 0.08864 -0.15453 0.08110 -0.14537 -0.00058 22 8D-2 -0.08989 -0.07008 0.05498 -0.03464 -0.07340 23 2 Cu 1S -0.49275 -0.18595 0.56119 0.37922 0.33760 24 2S -0.96918 -0.29918 1.00033 0.73179 0.53831 25 3S 3.75384 0.02753 -3.07070 -1.94147 -6.46367 26 4PX 0.00730 -0.00100 -0.02050 -0.01338 -0.02861 27 4PY 0.00995 -0.00968 -0.00047 -0.00754 0.01955 28 4PZ -0.00872 0.00577 0.02494 0.01033 0.01193 29 5PX -0.16428 -0.00893 0.40711 0.03873 1.13820 30 5PY -0.01109 -0.15511 0.23874 -0.15330 -0.54795 31 5PZ -0.07366 -0.06807 -0.30456 -0.09672 -0.66801 32 6PX -0.77727 0.00325 0.77670 0.46789 0.31809 33 6PY 0.30493 -0.58583 -0.26680 0.21646 0.18554 34 6PZ -0.58107 0.20769 0.36960 0.03694 0.07679 35 7D 0 0.01754 0.01102 0.01413 0.02192 -0.02999 36 7D+1 0.04089 -0.00978 -0.05296 -0.00660 -0.04681 37 7D-1 -0.03673 0.04556 -0.01393 0.01594 0.02279 38 7D+2 0.01978 0.00550 0.02000 0.00982 0.03444 39 7D-2 -0.05540 -0.03935 0.03889 -0.01505 -0.03865 40 8D 0 -0.04913 -0.03527 -0.02727 -0.09278 0.10378 41 8D+1 -0.10490 0.01183 0.16643 0.00949 0.17632 42 8D-1 0.10793 -0.15106 0.05976 -0.06398 -0.08272 43 8D+2 -0.05190 -0.00086 -0.05456 -0.04558 -0.13288 44 8D-2 0.14951 0.14069 -0.15180 0.09064 0.13970 45 3 Cu 1S 0.84579 -0.55746 -0.28395 -0.21240 0.24798 46 2S 1.58296 -1.07084 -0.51903 -0.39128 0.40751 47 3S -6.14873 0.70926 1.83981 0.70924 -3.74559 48 4PX -0.02713 -0.00416 0.01542 0.00693 0.00802 49 4PY -0.00540 -0.00155 -0.00288 0.00147 0.00319 50 4PZ 0.02685 -0.00042 -0.01641 -0.00688 0.02066 51 5PX 0.70850 0.11588 0.03027 0.05469 0.31557 52 5PY 0.22589 0.05928 -0.01229 0.10326 -0.08987 53 5PZ -0.53871 -0.26299 0.37226 -0.03940 -0.75339 54 6PX -0.37455 0.29914 0.41524 0.03425 0.45755 55 6PY 0.65379 -0.43247 -0.14495 0.07156 0.09344 56 6PZ -1.53243 0.18430 0.41958 0.26572 -0.05634 57 7D 0 -0.01362 0.05068 -0.02845 0.00075 0.04876 58 7D+1 -0.06182 -0.03447 0.04234 0.01181 0.00007 59 7D-1 0.02325 -0.03484 0.00275 -0.00524 -0.00244 60 7D+2 0.03544 -0.00745 0.01324 -0.00137 -0.00028 61 7D-2 0.04581 -0.01250 -0.03009 -0.01010 -0.00130 62 8D 0 0.04896 -0.15722 0.09270 -0.00078 -0.17717 63 8D+1 0.17956 0.09815 -0.11692 -0.02927 0.01503 64 8D-1 -0.06660 0.10162 -0.01324 0.02436 0.01370 65 8D+2 -0.10785 0.02197 -0.05366 0.00914 -0.00107 66 8D-2 -0.13542 0.03872 0.08824 0.02911 -0.00595 67 4 Cu 1S -0.84582 -0.55741 -0.28393 -0.21238 -0.24799 68 2S -1.58302 -1.07075 -0.51900 -0.39125 -0.40753 69 3S 6.14881 0.70887 1.83961 0.70905 3.74561 70 4PX -0.03589 0.00342 -0.01819 -0.00922 -0.00390 71 4PY -0.01215 0.00057 -0.01225 -0.00303 -0.00204 72 4PZ -0.00706 -0.00280 -0.00585 -0.00181 -0.02196 73 5PX 0.89085 -0.24971 0.18336 -0.10829 0.58069 74 5PY 0.21975 -0.04259 0.03036 0.05786 0.33959 75 5PZ 0.03647 -0.14820 0.32415 0.01176 0.47193 76 6PX 0.86569 0.09375 0.00188 0.08398 0.39478 77 6PY -0.51698 -0.48966 -0.26011 0.08543 0.14405 78 6PZ 1.37823 0.24871 0.54936 0.25007 -0.21129 79 7D 0 0.03557 -0.01010 0.01672 0.00667 -0.02557 80 7D+1 0.02652 0.06697 -0.02864 0.00274 -0.03883 81 7D-1 -0.03832 -0.00628 -0.03427 -0.01090 -0.00822 82 7D+2 -0.05490 0.02307 -0.03747 -0.00945 -0.01094 83 7D-2 -0.03811 0.00485 0.00342 -0.00332 -0.00601 84 8D 0 -0.10714 0.02292 -0.04295 -0.01164 0.08207 85 8D+1 -0.08629 -0.20274 0.09511 -0.01273 0.14271 86 8D-1 0.10764 0.01785 0.10202 0.03514 0.03446 87 8D+2 0.16138 -0.06692 0.10588 0.02466 0.05499 88 8D-2 0.11177 -0.01529 -0.02440 0.01555 0.02287 89 5 Cu 1S -0.00003 -0.50245 -0.72070 -0.44743 -0.00002 90 2S -0.00005 -0.92487 -1.20350 -0.82427 -0.00003 91 3S 0.00006 0.46296 7.22649 2.13814 0.00016 92 4PX 0.01533 -0.00065 0.02129 0.00826 -0.00206 93 4PY 0.00427 0.00653 -0.00871 -0.00181 -0.00057 94 4PZ -0.00481 0.00374 0.06007 0.02470 0.00065 95 5PX -0.30417 0.16204 -0.50974 -0.21605 -0.21169 96 5PY -0.08475 -0.11313 0.07028 0.54718 -0.05899 97 5PZ 0.09555 0.41559 -1.56086 -0.20248 0.06644 98 6PX 0.62630 -0.10465 -0.55467 -0.21484 -0.94245 99 6PY 0.17450 -0.03816 0.53171 0.33451 -0.26259 100 6PZ -0.19670 -0.36706 -1.29448 -0.38734 0.29593 101 7D 0 0.02312 0.06192 -0.05725 -0.03166 -0.00056 102 7D+1 -0.04077 0.04040 -0.04057 -0.02366 0.00190 103 7D-1 -0.00298 -0.06116 -0.00657 0.05720 -0.00319 104 7D+2 0.00237 0.04486 0.01939 -0.03743 -0.00585 105 7D-2 -0.02973 0.00245 0.01334 -0.00089 0.01031 106 8D 0 -0.06660 -0.20936 0.18617 0.10086 -0.00648 107 8D+1 0.11703 -0.13170 0.12882 0.08076 0.00842 108 8D-1 0.01007 0.19194 0.03556 -0.21674 0.01169 109 8D+2 -0.00421 -0.15115 -0.06744 0.13515 0.01859 110 8D-2 0.08130 -0.01349 -0.04088 0.00019 -0.02353 111 6 Cu 1S 0.03374 -0.25875 0.44922 0.05303 -1.02243 112 2S 0.09508 -0.56486 0.79703 0.06566 -1.94183 113 3S 1.28427 -2.34736 -2.47691 0.16961 2.02156 114 4PX 0.00670 -0.01060 -0.01667 -0.00961 -0.01656 115 4PY 0.00297 -0.01643 -0.01896 -0.00634 0.02570 116 4PZ 0.00758 -0.01166 0.00146 0.00245 0.02530 117 5PX -0.29496 0.21416 0.13527 0.08420 0.78229 118 5PY -0.15531 0.95483 0.56374 0.08448 0.20031 119 5PZ -0.21309 0.40664 -0.22556 -0.12376 -0.43849 120 6PX 0.05569 0.20035 0.10432 -0.09508 -2.41740 121 6PY -0.27724 -0.03654 0.64081 0.15894 0.18545 122 6PZ -0.66783 0.00153 -0.06029 -0.11999 1.47151 123 7D 0 -0.02220 -0.05076 0.01789 0.00777 -0.06659 124 7D+1 -0.00602 0.02539 0.00868 0.01396 -0.05254 125 7D-1 -0.00263 0.06966 -0.02834 -0.00347 -0.02852 126 7D+2 -0.00357 -0.08573 0.00131 -0.01018 0.07842 127 7D-2 -0.01730 0.04966 0.01463 0.02556 0.06765 128 8D 0 0.06285 0.16628 -0.05572 -0.02973 0.23624 129 8D+1 0.01762 -0.06980 -0.03139 -0.04501 0.19393 130 8D-1 0.01222 -0.21471 0.10031 0.01280 0.08563 131 8D+2 0.01311 0.27469 0.00916 0.03261 -0.26949 132 8D-2 0.05522 -0.15204 -0.04773 -0.07835 -0.23309 133 7 Cu 1S 0.49275 -0.18597 0.56118 0.37921 -0.33757 134 2S 0.96918 -0.29921 1.00032 0.73178 -0.53826 135 3S -3.75385 0.02766 -3.07073 -1.94152 6.46353 136 4PX 0.01448 0.00837 0.02790 0.01846 -0.01714 137 4PY -0.00388 -0.00706 0.01301 0.00133 -0.03230 138 4PZ 0.00188 0.00283 0.00974 0.00033 0.00244 139 5PX -0.08097 0.04341 -0.56085 -0.00615 0.89416 140 5PY -0.05723 -0.14053 -0.03097 -0.16581 1.11423 141 5PZ 0.15066 -0.08451 -0.00060 -0.08264 0.02977 142 6PX -0.08957 0.38617 -0.22019 -0.41050 0.26964 143 6PY -0.54650 -0.47910 -0.54454 -0.02827 -0.02179 144 6PZ 0.85332 0.08739 0.68264 0.31277 -0.26134 145 7D 0 -0.02993 0.00402 -0.02622 0.01033 0.04479 146 7D+1 -0.02668 0.00943 0.01107 0.01622 0.01297 147 7D-1 0.06580 0.02180 0.01697 0.00898 0.00307 148 7D+2 0.02768 -0.03899 0.06147 -0.00637 0.01637 149 7D-2 -0.00931 0.04208 0.01534 0.02470 -0.06195 150 8D 0 0.07532 -0.02316 0.09291 -0.05435 -0.16289 151 8D+1 0.07822 -0.03310 -0.01859 -0.07264 -0.04386 152 8D-1 -0.18146 -0.06815 -0.05256 -0.01749 -0.01083 153 8D+2 -0.06987 0.15031 -0.21404 0.04966 -0.05272 154 8D-2 0.02276 -0.12302 -0.02206 -0.10992 0.23349 155 8 Cu 1S -0.03374 -0.25875 0.44918 0.05303 1.02243 156 2S -0.09509 -0.56487 0.79696 0.06564 1.94183 157 3S -1.28446 -2.34728 -2.47684 0.16961 -2.02159 158 4PX 0.00205 0.00898 0.02144 0.01104 -0.01293 159 4PY -0.00053 -0.01097 -0.00834 -0.00058 -0.03392 160 4PZ -0.01032 -0.01781 -0.01051 -0.00403 -0.01604 161 5PX -0.16640 -0.38522 -0.48230 -0.16509 0.87686 162 5PY 0.02683 0.78780 0.39169 0.01502 0.26200 163 5PZ 0.35799 0.59484 -0.03164 -0.04549 -0.08255 164 6PX 0.26424 -0.12215 -0.40878 -0.07275 -2.39080 165 6PY 0.36639 -0.12638 0.49788 0.16519 -1.52517 166 6PZ 0.56738 0.10279 0.10084 -0.12700 0.03843 167 7D 0 0.02036 -0.00557 0.01255 0.01539 0.05530 168 7D+1 0.00721 -0.06029 0.01448 -0.00312 0.07459 169 7D-1 0.01026 0.08526 -0.01475 0.00862 0.02235 170 7D+2 0.01649 -0.04306 0.02366 0.01381 -0.09311 171 7D-2 -0.00205 -0.07141 -0.01641 -0.02265 -0.03072 172 8D 0 -0.06064 0.03151 -0.03716 -0.05128 -0.20157 173 8D+1 -0.01557 0.18734 -0.05085 0.00457 -0.26216 174 8D-1 -0.03374 -0.26693 0.05036 -0.02592 -0.06474 175 8D+2 -0.05053 0.13730 -0.07333 -0.04326 0.31807 176 8D-2 0.00429 0.22582 0.06807 0.07129 0.11398 177 9 C 1S 0.00000 0.00750 -0.00976 0.00368 0.00000 178 2S 0.00001 1.00949 -0.45195 0.09896 0.00000 179 3S -0.00002 -1.94716 2.44266 -2.19744 0.00002 180 4PX -0.07854 -0.04890 0.00648 -0.01860 -0.00520 181 4PY -0.02188 0.16407 -0.17301 0.26648 -0.00145 182 4PZ 0.02466 -0.01017 -0.13290 0.17721 0.00163 183 5PX 0.15634 0.46250 -0.29945 0.10467 0.07360 184 5PY 0.04353 -1.43927 -0.44904 1.39256 0.02049 185 5PZ -0.04910 0.19571 -1.35195 1.56894 -0.02313 186 10 O 1S 0.00000 -0.01442 -0.03109 0.06644 0.00000 187 2S 0.00000 0.30559 0.91026 -1.91344 0.00001 188 3S 0.00000 -0.40077 -2.10490 4.01626 -0.00002 189 4PX 0.09687 0.02251 -0.00507 -0.02089 -0.05339 190 4PY 0.02699 -0.00405 0.02664 0.03624 -0.01488 191 4PZ -0.03042 0.06810 0.00751 -0.03435 0.01677 192 5PX -0.26534 -0.12954 0.04055 0.03020 0.18935 193 5PY -0.07393 0.15242 -0.59135 0.69952 0.05276 194 5PZ 0.08332 -0.27727 -0.39559 0.71684 -0.05947 191 192 193 194 V V V V EIGENVALUES -- 2.56960 2.96940 3.19147 13.83048 1 1 Cu 1S -0.03717 -0.17458 0.00001 -3.68554 2 2S -0.00871 -0.38853 0.00002 -5.76735 3 3S 2.30310 -2.31926 0.00004 28.15029 4 4PX -0.03800 0.04472 0.12844 -0.00845 5 4PY 0.09352 -0.01060 0.03579 -0.02148 6 4PZ -0.03804 0.13298 -0.04034 -0.04596 7 5PX 1.17749 -1.17834 -2.14269 -0.45219 8 5PY -2.33128 1.56096 -0.59709 2.48078 9 5PZ 1.68089 -2.36723 0.67294 0.76118 10 6PX -1.34235 1.98870 13.20062 1.82636 11 6PY 5.17396 0.16418 3.67823 0.46861 12 6PZ 0.31667 6.47752 -4.14554 6.23154 13 7D 0 0.03789 -0.01742 0.00843 -0.01744 14 7D+1 -0.00526 0.00006 -0.01324 0.00307 15 7D-1 0.03042 0.00008 -0.00691 -0.01788 16 7D+2 0.04339 -0.02603 -0.00946 -0.01829 17 7D-2 0.03707 -0.01570 0.00626 -0.01743 18 8D 0 -0.19300 0.09222 -0.03454 0.12037 19 8D+1 0.02965 -0.00555 0.05390 -0.02362 20 8D-1 -0.13135 0.03009 0.02962 0.12874 21 8D+2 -0.24789 0.12494 0.04112 0.12770 22 8D-2 -0.19730 0.08625 -0.02951 0.12322 23 2 Cu 1S -0.82538 -0.00087 1.20990 -0.92416 24 2S -1.41248 0.04303 2.15983 -1.54615 25 3S 3.19525 1.26110 -6.94234 -2.71926 26 4PX 0.03512 0.01970 -0.04357 0.00472 27 4PY -0.01081 -0.00805 0.01329 -0.00201 28 4PZ -0.01162 -0.00624 0.01672 0.00547 29 5PX -0.16485 -0.57111 -0.23546 0.88980 30 5PY 0.01285 0.15205 0.01109 0.00610 31 5PZ -0.01737 0.40956 0.07099 -0.80735 32 6PX -0.73541 -0.32619 0.38045 0.40871 33 6PY -0.61826 -0.08045 0.21613 -0.28076 34 6PZ 0.40675 -0.59373 -0.48440 -0.82197 35 7D 0 0.02177 -0.00911 0.00866 0.02267 36 7D+1 0.00404 0.02027 0.03670 -0.00971 37 7D-1 0.01799 -0.01932 -0.01933 0.01059 38 7D+2 0.01728 -0.01012 -0.02912 -0.01730 39 7D-2 -0.01432 0.01861 0.02412 0.01423 40 8D 0 -0.08418 0.03704 -0.04609 -0.10089 41 8D+1 -0.01049 -0.08395 -0.15424 0.06327 42 8D-1 -0.07096 0.07276 0.07612 -0.04281 43 8D+2 -0.07060 0.03878 0.12613 0.07925 44 8D-2 0.06406 -0.06793 -0.09829 -0.07509 45 3 Cu 1S 0.05515 -0.98612 0.69286 -0.87481 46 2S 0.14691 -1.77427 1.22416 -1.44961 47 3S 0.06517 3.55833 -3.80052 -0.90657 48 4PX -0.00028 0.01004 -0.00136 -0.00689 49 4PY -0.00329 0.00558 -0.00393 -0.01144 50 4PZ -0.01008 -0.03776 0.03331 -0.00124 51 5PX -0.24982 0.14150 0.14788 0.32834 52 5PY 0.20207 0.17591 -0.11650 0.14981 53 5PZ 0.69061 -0.31755 0.10179 -0.98601 54 6PX 0.30406 -0.52246 -0.55249 -0.30184 55 6PY -0.34737 -0.44518 0.19983 -0.06689 56 6PZ -0.21822 0.50193 -0.15909 -0.73824 57 7D 0 -0.06427 0.03765 -0.02933 -0.01321 58 7D+1 0.02645 -0.02401 0.01069 -0.01040 59 7D-1 -0.01535 -0.02484 0.00818 0.02605 60 7D+2 -0.01576 -0.00217 0.00922 -0.01464 61 7D-2 0.01034 0.00031 -0.00621 -0.01400 62 8D 0 0.25111 -0.16211 0.13246 0.04441 63 8D+1 -0.11233 0.10717 -0.03649 0.05055 64 8D-1 0.05852 0.10082 -0.03985 -0.13161 65 8D+2 0.05419 0.00391 -0.03706 0.05621 66 8D-2 -0.03098 -0.00518 0.02180 0.06398 67 4 Cu 1S 0.05517 -0.98615 -0.69284 -0.87481 68 2S 0.14695 -1.77431 -1.22411 -1.44961 69 3S 0.06510 3.55852 3.80044 -0.90656 70 4PX -0.00363 -0.02984 -0.02060 0.00959 71 4PY -0.00422 -0.00553 -0.00219 -0.00685 72 4PZ -0.00903 -0.02524 -0.02642 -0.00641 73 5PX 0.44799 -0.35197 -0.00596 -0.82740 74 5PY 0.39650 0.03841 0.15605 -0.17222 75 5PZ 0.47149 -0.16257 -0.14633 -0.62307 76 6PX -0.16488 0.84480 -0.20732 -0.15112 77 6PY -0.47801 -0.06424 -0.41154 -0.02489 78 6PZ -0.07096 0.07259 0.39769 -0.78557 79 7D 0 -0.01975 -0.00396 0.00459 -0.01480 80 7D+1 -0.05143 0.04450 0.02891 -0.00583 81 7D-1 -0.02346 -0.00190 0.00953 0.01993 82 7D+2 -0.01538 0.02472 0.01400 -0.02603 83 7D-2 -0.04000 0.00226 -0.00459 0.00662 84 8D 0 0.06955 0.01690 -0.02934 0.05623 85 8D+1 0.20294 -0.18778 -0.12882 0.02067 86 8D-1 0.09992 0.00302 -0.03295 -0.10072 87 8D+2 0.06744 -0.11026 -0.05793 0.11494 88 8D-2 0.14982 -0.01607 0.02030 -0.04643 89 5 Cu 1S -0.44309 1.31311 -0.00002 -1.01923 90 2S -0.79906 2.32709 -0.00004 -1.77599 91 3S 0.52002 -4.30683 0.00005 -6.17799 92 4PX 0.00329 -0.01340 0.00020 0.00038 93 4PY -0.00420 -0.00303 0.00006 -0.00940 94 4PZ 0.00674 -0.04535 -0.00006 -0.00712 95 5PX 0.02008 -0.20308 0.14016 0.43857 96 5PY 0.70564 0.13817 0.03906 0.57480 97 5PZ 0.69005 -0.52409 -0.04400 1.90657 98 6PX -0.01211 0.05562 -1.47884 0.07448 99 6PY -0.41796 0.77047 -0.41207 0.56144 100 6PZ -0.40945 0.86081 0.46439 0.73534 101 7D 0 0.03157 -0.05889 -0.02294 0.00893 102 7D+1 -0.00131 -0.02702 0.03918 -0.00394 103 7D-1 0.03735 0.00737 0.00756 0.02527 104 7D+2 0.01858 -0.02774 0.00581 0.00158 105 7D-2 0.02407 -0.01169 0.01599 0.00993 106 8D 0 -0.13517 0.24379 0.08953 -0.06400 107 8D+1 -0.00232 0.11630 -0.15307 0.00669 108 8D-1 -0.16042 -0.03283 -0.02899 -0.13330 109 8D+2 -0.05988 0.10592 -0.02175 0.00091 110 8D-2 -0.09057 0.04179 -0.06396 -0.04547 111 6 Cu 1S 0.90647 0.44575 0.53935 -1.13400 112 2S 1.57750 0.76283 1.02290 -1.88140 113 3S -4.21885 -1.81319 -2.51310 -2.90195 114 4PX -0.01655 -0.00927 0.00162 0.00712 115 4PY -0.04727 -0.02476 -0.00350 0.01829 116 4PZ -0.00917 -0.00333 0.00250 -0.00589 117 5PX -0.19181 0.11895 -0.18386 0.33344 118 5PY 0.37276 0.18592 -0.58503 1.32500 119 5PZ -0.04490 0.34535 -0.28514 0.76848 120 6PX 0.48806 -0.13964 -1.65165 0.21827 121 6PY 0.67044 0.37356 1.18570 0.51798 122 6PZ 0.34424 -0.68445 1.80061 -0.77180 123 7D 0 -0.00248 0.01843 0.02326 0.00738 124 7D+1 -0.03748 -0.00172 0.00759 0.02075 125 7D-1 -0.02119 0.02044 -0.03319 0.01842 126 7D+2 0.00452 0.02111 0.02653 -0.00027 127 7D-2 -0.01792 0.01219 -0.01398 -0.00707 128 8D 0 0.00895 -0.07846 -0.09307 -0.02392 129 8D+1 0.13647 -0.00225 -0.02703 -0.09874 130 8D-1 0.08500 -0.08898 0.13483 -0.10622 131 8D+2 -0.01419 -0.08432 -0.11195 0.02124 132 8D-2 0.08674 -0.04575 0.05443 0.01486 133 7 Cu 1S -0.82536 -0.00090 -1.20992 -0.92417 134 2S -1.41244 0.04297 -2.15987 -1.54616 135 3S 3.19519 1.26133 6.94240 -2.71924 136 4PX -0.02568 -0.01331 -0.03314 0.00057 137 4PY -0.02775 -0.01724 -0.03466 -0.00316 138 4PZ 0.00748 0.00413 0.00737 0.00677 139 5PX 0.10011 0.54661 -0.19755 -1.05711 140 5PY 0.08670 0.46349 -0.13176 -0.53637 141 5PZ -0.10057 0.05857 0.06499 -0.19595 142 6PX 1.02511 -0.05046 0.62750 -0.59211 143 6PY -0.12772 -0.00364 0.06472 -0.55962 144 6PZ -0.14612 -0.68030 0.16789 -0.50767 145 7D 0 0.02067 0.00680 -0.02546 0.00504 146 7D+1 0.00976 -0.01054 -0.00205 0.01718 147 7D-1 0.00456 -0.01154 0.00348 0.02801 148 7D+2 -0.00691 0.00896 -0.00458 0.00776 149 7D-2 0.02695 -0.03074 0.05039 -0.00756 150 8D 0 -0.07594 -0.02956 0.11204 -0.00715 151 8D+1 -0.04079 0.04310 0.01668 -0.08026 152 8D-1 -0.01544 0.04704 -0.00855 -0.13323 153 8D+2 0.03066 -0.02895 0.01569 -0.05011 154 8D-2 -0.11273 0.11853 -0.21006 0.03437 155 8 Cu 1S 0.90649 0.44574 -0.53934 -1.13400 156 2S 1.57755 0.76281 -1.02288 -1.88140 157 3S -4.21897 -1.81312 2.51305 -2.90194 158 4PX 0.02909 0.01645 -0.00186 -0.01680 159 4PY -0.03455 -0.01760 0.00344 0.01163 160 4PZ -0.02350 -0.01141 -0.00242 0.00162 161 5PX -0.06624 0.01302 -0.25367 -0.45091 162 5PY 0.40773 0.15641 0.46312 1.10645 163 5PZ -0.08434 0.37863 0.42254 1.01479 164 6PX -0.47560 -0.44471 -1.55637 -0.81037 165 6PY 0.40197 0.28850 -2.07957 0.23137 166 6PZ 0.64690 -0.58868 -0.79315 -0.44877 167 7D 0 -0.03617 0.01948 -0.01538 0.02287 168 7D+1 0.02096 -0.00249 -0.02304 -0.00369 169 7D-1 -0.01327 0.01644 0.03775 0.00609 170 7D+2 0.00738 0.01436 -0.01584 -0.01702 171 7D-2 0.01495 0.02219 -0.01252 0.00335 172 8D 0 0.13681 -0.08861 0.06008 -0.10481 173 8D+1 -0.08719 0.01023 0.09151 0.03268 174 8D-1 0.06175 -0.06814 -0.15311 -0.05540 175 8D+2 -0.01304 -0.05069 0.06857 0.08459 176 8D-2 -0.05791 -0.09007 0.05421 0.00032 177 9 C 1S 0.03580 -0.01433 0.00000 -0.00982 178 2S 0.67328 -0.22221 0.00002 -0.18737 179 3S -3.16426 1.32336 -0.00008 -0.28124 180 4PX 0.04317 -0.03735 0.05790 0.00424 181 4PY -0.09525 0.06132 0.01613 -0.10746 182 4PZ 0.05297 -0.06453 -0.01818 -0.08185 183 5PX 0.38176 -0.18046 0.00851 -0.55664 184 5PY -0.36154 0.89483 0.00235 1.75827 185 5PZ 0.89487 0.21931 -0.00265 -0.21249 186 10 O 1S 0.00461 0.00118 0.00000 -0.00020 187 2S -0.29545 -0.09752 0.00000 0.05634 188 3S 0.97385 0.26599 0.00002 -0.03555 189 4PX -0.02900 -0.01362 -0.04461 -0.05548 190 4PY 0.06004 0.04943 -0.01243 0.05088 191 4PZ -0.03907 0.00049 0.01401 -0.13152 192 5PX 0.03239 0.06536 0.15186 0.28821 193 5PY 0.14891 -0.21966 0.04232 -0.34759 194 5PZ 0.23528 0.01322 -0.04768 0.60937 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.99668 2 2S 0.00337 0.26800 3 3S 0.06864 0.01729 0.87084 4 4PX -0.00020 -0.00057 0.00684 2.00215 5 4PY 0.00021 0.00179 -0.01111 -0.00051 2.00293 6 4PZ -0.00044 -0.00024 0.01189 -0.00008 -0.00081 7 5PX -0.00192 0.00170 -0.01368 0.01076 0.00042 8 5PY 0.00708 0.01180 0.07266 -0.00048 0.01166 9 5PZ 0.00018 0.01591 0.02100 0.00002 0.00229 10 6PX 0.00636 0.00600 0.04314 0.10036 0.01913 11 6PY -0.00521 0.05150 -0.08892 0.02019 0.01777 12 6PZ 0.01562 0.06486 0.05848 -0.01741 -0.02221 13 7D 0 -0.00120 0.00360 -0.02573 0.00083 0.00047 14 7D+1 0.00030 0.00163 0.02543 -0.00191 -0.00177 15 7D-1 0.00070 0.01061 -0.00694 -0.00153 0.00707 16 7D+2 -0.00310 -0.00756 -0.09428 0.00021 -0.00289 17 7D-2 -0.00167 -0.00111 -0.06175 -0.00220 0.00028 18 8D 0 0.00012 -0.00009 -0.00614 0.00044 -0.00073 19 8D+1 -0.00009 -0.00022 0.00659 -0.00055 -0.00056 20 8D-1 0.00065 0.00437 0.00253 -0.00056 0.00162 21 8D+2 -0.00016 -0.00326 -0.02730 -0.00012 -0.00180 22 8D-2 0.00013 -0.00046 -0.01626 0.00029 -0.00034 23 2 Cu 1S -0.00377 -0.00443 0.01119 -0.00533 0.00111 24 2S -0.00473 0.11937 -0.05245 -0.05120 0.00835 25 3S -0.00889 0.05486 -0.14307 -0.06514 0.00094 26 4PX 0.00082 0.01387 0.07243 0.00054 -0.00030 27 4PY 0.00042 -0.00439 0.02559 0.00087 0.00143 28 4PZ -0.00046 -0.00052 -0.00610 -0.00021 -0.00027 29 5PX 0.00412 -0.01696 0.06073 0.00760 -0.00067 30 5PY 0.00031 0.01300 -0.00063 -0.00529 -0.00713 31 5PZ -0.00262 0.00051 -0.01398 -0.00865 0.00136 32 6PX 0.00164 0.00653 0.04664 -0.00691 -0.00004 33 6PY 0.00006 -0.01413 -0.00118 0.00057 -0.00170 34 6PZ -0.00212 -0.00457 -0.01727 -0.00135 0.00238 35 7D 0 -0.00151 -0.03042 -0.17080 0.01001 -0.00319 36 7D+1 -0.00186 -0.03990 -0.16136 0.01871 -0.00163 37 7D-1 0.00092 0.02000 -0.01214 -0.00730 0.00005 38 7D+2 0.00150 0.04986 0.25333 -0.02093 0.00764 39 7D-2 -0.00031 -0.02115 -0.08473 0.01035 0.00512 40 8D 0 -0.00080 -0.01048 -0.05837 0.00163 -0.00087 41 8D+1 -0.00052 -0.01340 -0.05288 0.00572 -0.00088 42 8D-1 0.00037 0.00634 -0.00215 -0.00186 -0.00105 43 8D+2 0.00079 0.01870 0.08527 -0.00485 0.00295 44 8D-2 -0.00056 -0.00755 -0.02983 0.00230 0.00373 45 3 Cu 1S -0.00364 -0.00493 0.00039 -0.00092 -0.00221 46 2S -0.00418 0.10827 -0.09663 -0.01441 -0.01700 47 3S -0.00330 0.04088 -0.12459 -0.01895 -0.01244 48 4PX -0.00020 -0.00086 0.01971 0.00399 -0.00064 49 4PY -0.00131 0.00509 0.03922 -0.00036 0.00159 50 4PZ -0.00049 -0.01495 -0.06941 0.00065 -0.00017 51 5PX 0.00118 0.00372 0.02087 -0.01265 0.00307 52 5PY 0.00077 -0.01672 0.00874 0.00078 -0.00827 53 5PZ -0.00332 0.02986 -0.03002 -0.00452 -0.00257 54 6PX -0.00111 0.00184 0.00210 -0.00180 0.00189 55 6PY 0.00034 -0.00583 0.01867 0.00136 0.00064 56 6PZ -0.00216 -0.00863 -0.03710 0.00412 0.00316 57 7D 0 0.00202 0.06072 0.25002 -0.01012 -0.01206 58 7D+1 -0.00122 -0.03427 -0.11305 -0.00421 0.00508 59 7D-1 -0.00037 -0.02852 -0.21455 0.00478 -0.00374 60 7D+2 -0.00042 -0.01352 -0.01204 0.00257 -0.00424 61 7D-2 0.00058 0.01272 0.04883 -0.00050 0.00229 62 8D 0 0.00110 0.02096 0.08548 -0.00332 -0.00388 63 8D+1 -0.00044 -0.01153 -0.03819 -0.00287 0.00159 64 8D-1 -0.00059 -0.01101 -0.07426 0.00141 -0.00324 65 8D+2 -0.00003 -0.00448 -0.00577 0.00114 -0.00187 66 8D-2 0.00035 0.00451 0.01693 0.00011 0.00143 67 4 Cu 1S -0.00364 -0.00493 0.00038 0.00428 -0.00076 68 2S -0.00418 0.10827 -0.09660 0.04467 -0.00054 69 3S -0.00330 0.04086 -0.12457 0.03729 0.00323 70 4PX 0.00050 -0.00979 -0.06945 0.00200 0.00080 71 4PY -0.00112 0.00261 0.01438 0.00082 0.00247 72 4PZ -0.00071 -0.01215 -0.04142 -0.00107 -0.00127 73 5PX -0.00296 0.02125 -0.03479 -0.00137 -0.00169 74 5PY -0.00039 -0.01183 -0.00678 0.00033 -0.01059 75 5PZ -0.00202 0.02436 -0.01253 0.00795 0.00339 76 6PX -0.00054 -0.00313 -0.03013 -0.00363 -0.00173 77 6PY 0.00050 -0.00721 0.00970 -0.00158 -0.00105 78 6PZ -0.00234 -0.00708 -0.02698 -0.00571 0.00140 79 7D 0 0.00006 -0.00109 0.00573 0.00504 -0.00065 80 7D+1 0.00195 0.06548 0.27989 0.02438 0.00005 81 7D-1 0.00093 0.01274 -0.04674 0.00137 -0.00450 82 7D+2 0.00123 0.03920 0.20474 0.01248 0.00125 83 7D-2 0.00003 -0.00554 -0.03719 -0.00049 -0.01024 84 8D 0 0.00017 -0.00034 0.00178 0.00221 -0.00022 85 8D+1 0.00105 0.02279 0.09625 0.00605 0.00001 86 8D-1 0.00008 0.00341 -0.01607 0.00070 -0.00251 87 8D+2 0.00086 0.01405 0.06972 0.00210 0.00075 88 8D-2 -0.00008 -0.00238 -0.01456 -0.00022 -0.00491 89 5 Cu 1S -0.00367 -0.00454 0.01757 -0.00219 -0.00007 90 2S -0.00633 0.08519 -0.04512 -0.01413 -0.00563 91 3S -0.01512 -0.00537 -0.15339 -0.01266 0.00524 92 4PX 0.00017 0.00483 0.01244 0.00243 -0.00020 93 4PY 0.00000 -0.00505 -0.00087 0.00030 0.00283 94 4PZ 0.00053 0.01091 0.03883 -0.00011 -0.00038 95 5PX 0.00115 -0.00461 0.01461 -0.01233 -0.00031 96 5PY 0.00203 0.01157 0.01972 -0.00086 -0.01041 97 5PZ 0.00547 -0.00441 0.06402 0.00494 0.00231 98 6PX 0.00007 0.00066 0.00982 -0.01050 -0.00283 99 6PY 0.00241 0.00614 0.02683 -0.00177 0.00035 100 6PZ 0.00237 0.00754 0.05508 0.00202 0.00163 101 7D 0 0.00186 0.06129 0.33059 -0.01217 -0.00324 102 7D+1 0.00123 0.03405 0.21188 0.00199 0.00002 103 7D-1 0.00040 -0.00173 0.04307 0.00152 0.00217 104 7D+2 -0.00056 0.00943 -0.06185 0.00064 0.00023 105 7D-2 -0.00032 0.00188 -0.04281 0.00036 0.00077 106 8D 0 0.00083 0.02003 0.11231 -0.00423 -0.00103 107 8D+1 0.00065 0.01081 0.07229 0.00305 0.00026 108 8D-1 -0.00036 -0.00144 0.01091 0.00034 0.00282 109 8D+2 -0.00004 0.00460 -0.01864 0.00068 -0.00044 110 8D-2 -0.00021 0.00126 -0.01440 0.00055 0.00076 111 6 Cu 1S -0.00436 -0.00681 0.00460 -0.00304 -0.00520 112 2S -0.00615 0.08040 -0.08586 -0.01603 -0.04975 113 3S -0.00801 -0.02844 -0.12701 -0.01573 -0.02080 114 4PX -0.00011 0.00470 0.04104 0.00258 -0.00219 115 4PY 0.00089 0.01630 0.05224 -0.00034 0.00156 116 4PZ 0.00048 0.00105 0.00480 0.00002 0.00118 117 5PX 0.00148 0.00054 0.02566 -0.01189 0.00566 118 5PY 0.00383 -0.02505 0.03044 0.00508 0.00159 119 5PZ 0.00150 -0.00051 0.01391 0.00219 0.00296 120 6PX 0.00039 0.00635 0.00948 -0.01172 -0.00402 121 6PY 0.00224 0.00682 0.04350 0.00216 -0.00391 122 6PZ -0.00244 -0.00707 -0.00982 0.01062 0.00467 123 7D 0 -0.00038 -0.03076 -0.16206 0.00517 0.01262 124 7D+1 0.00050 0.01571 0.02848 0.00007 -0.00766 125 7D-1 0.00129 0.02563 0.08615 -0.00478 -0.01261 126 7D+2 -0.00201 -0.04598 -0.25112 0.01255 0.01867 127 7D-2 0.00025 0.03368 0.16796 0.00071 -0.01792 128 8D 0 -0.00039 -0.01045 -0.05584 0.00123 0.00275 129 8D+1 0.00002 0.00487 0.00945 0.00072 -0.00246 130 8D-1 0.00041 0.00760 0.02746 -0.00141 -0.00321 131 8D+2 -0.00095 -0.01427 -0.08539 0.00406 0.00379 132 8D-2 0.00030 0.01115 0.05783 0.00235 -0.00462 133 7 Cu 1S -0.00377 -0.00443 0.01119 0.00345 0.00356 134 2S -0.00473 0.11938 -0.05240 0.04019 0.03382 135 3S -0.00889 0.05485 -0.14307 0.05216 0.03363 136 4PX -0.00102 -0.00791 -0.06611 0.00138 0.00003 137 4PY -0.00009 -0.01046 -0.01301 -0.00147 0.00080 138 4PZ 0.00012 0.00632 0.03740 0.00114 0.00009 139 5PX -0.00443 0.00600 -0.04969 0.00301 0.00749 140 5PY -0.00207 0.01938 -0.03141 0.01155 0.00019 141 5PZ 0.00006 -0.00670 0.02070 -0.00214 0.00022 142 6PX -0.00231 -0.00033 -0.04133 -0.00474 -0.00029 143 6PY -0.00104 -0.01603 -0.02569 -0.00195 -0.00264 144 6PZ -0.00088 -0.00242 0.01036 0.00248 0.00371 145 7D 0 -0.00175 -0.03438 -0.17290 -0.01106 -0.00775 146 7D+1 -0.00125 -0.02541 -0.12627 -0.00759 -0.01023 147 7D-1 0.00025 -0.00644 -0.12500 -0.00483 -0.00320 148 7D+2 0.00024 0.00165 0.05238 -0.00194 0.00640 149 7D-2 0.00205 0.06309 0.25008 0.02196 0.01772 150 8D 0 -0.00065 -0.01138 -0.05734 -0.00260 -0.00205 151 8D+1 -0.00062 -0.00905 -0.04375 -0.00186 -0.00304 152 8D-1 -0.00025 -0.00342 -0.04179 -0.00126 -0.00068 153 8D+2 -0.00027 0.00108 0.01529 -0.00157 0.00423 154 8D-2 0.00103 0.02263 0.08481 0.00557 0.00406 155 8 Cu 1S -0.00436 -0.00681 0.00460 0.00407 -0.00322 156 2S -0.00615 0.08040 -0.08584 0.02863 -0.03730 157 3S -0.00801 -0.02848 -0.12701 0.02152 -0.01042 158 4PX -0.00009 -0.01045 -0.05093 0.00178 0.00238 159 4PY 0.00089 0.01208 0.02661 0.00001 0.00299 160 4PZ 0.00047 0.00580 0.03369 0.00032 -0.00024 161 5PX -0.00205 0.01121 -0.02497 -0.00840 -0.00745 162 5PY 0.00284 -0.02206 0.01633 -0.00601 -0.00542 163 5PZ 0.00261 -0.00385 0.02981 -0.00464 0.00548 164 6PX -0.00263 -0.01146 -0.03249 -0.01412 -0.00035 165 6PY 0.00139 0.00187 0.03181 -0.00711 -0.00529 166 6PZ -0.00149 -0.00148 0.00337 -0.00470 -0.00096 167 7D 0 0.00004 -0.00483 -0.08103 0.00042 -0.00122 168 7D+1 -0.00033 -0.03450 -0.14415 -0.00713 0.01432 169 7D-1 0.00159 0.03834 0.18237 0.01298 -0.01288 170 7D+2 -0.00134 -0.01482 -0.05348 -0.00869 -0.00067 171 7D-2 -0.00131 -0.04685 -0.24959 -0.01050 0.01514 172 8D 0 -0.00028 -0.00197 -0.02843 0.00072 -0.00127 173 8D+1 -0.00026 -0.01153 -0.04918 -0.00109 0.00430 174 8D-1 0.00070 0.01172 0.06085 0.00368 -0.00281 175 8D+2 -0.00040 -0.00415 -0.01705 -0.00364 -0.00144 176 8D-2 -0.00072 -0.01507 -0.08588 -0.00159 0.00373 177 9 C 1S 0.00424 -0.01904 0.12576 0.00659 -0.01708 178 2S -0.00944 0.03800 -0.22786 -0.01541 0.04060 179 3S -0.00704 0.00069 -0.27940 -0.01572 0.03891 180 4PX 0.00219 -0.03827 0.02007 -0.01841 -0.01782 181 4PY -0.00655 0.10093 -0.09933 -0.02217 0.04153 182 4PZ 0.00117 -0.03231 -0.02416 0.00288 0.00273 183 5PX -0.00139 -0.01217 -0.00824 -0.00415 -0.00326 184 5PY 0.00371 0.00870 -0.00882 -0.00332 0.00463 185 5PZ -0.00113 -0.03104 -0.03407 0.00184 -0.00126 186 10 O 1S 0.00014 0.00648 -0.00580 -0.00092 0.00315 187 2S 0.00030 -0.01635 0.02162 0.00284 -0.01045 188 3S 0.00026 -0.01744 0.06480 0.00174 -0.00685 189 4PX 0.00378 0.01289 0.08135 0.01599 -0.00450 190 4PY -0.00666 -0.04545 -0.16211 0.00425 0.00405 191 4PZ 0.00611 0.00072 0.11523 0.00435 -0.02479 192 5PX 0.00266 0.01254 0.04026 0.01084 -0.00128 193 5PY -0.00423 -0.02593 -0.05811 0.00244 0.00472 194 5PZ 0.00472 0.01691 0.07665 -0.00021 -0.01018 6 7 8 9 10 6 4PZ 2.00104 7 5PX 0.00082 0.35195 8 5PY -0.00060 0.03793 0.19567 9 5PZ 0.01272 -0.01283 -0.03092 0.29818 10 6PX -0.01838 0.43807 0.11188 -0.08197 1.01964 11 6PY -0.01884 0.11407 0.03631 -0.04376 0.09626 12 6PZ 0.03628 -0.08015 -0.05080 0.19481 -0.07215 13 7D 0 -0.00150 -0.01350 -0.00470 0.01062 0.05030 14 7D+1 0.00045 0.02777 0.01115 0.00086 -0.14365 15 7D-1 0.00182 0.01553 -0.07258 -0.03812 -0.02173 16 7D+2 -0.00266 -0.00338 0.05397 0.01514 -0.10964 17 7D-2 -0.00040 0.00492 0.00802 -0.00528 -0.03196 18 8D 0 -0.00062 -0.00440 0.00002 0.00362 0.01415 19 8D+1 -0.00007 0.00816 0.00382 0.00137 -0.04389 20 8D-1 0.00072 0.00581 -0.02149 -0.01375 -0.00781 21 8D+2 -0.00054 0.00156 0.01793 0.00327 -0.03087 22 8D-2 -0.00023 -0.00372 0.00151 -0.00100 -0.01965 23 2 Cu 1S 0.00045 -0.00257 -0.00243 0.00492 -0.03959 24 2S 0.01553 0.19979 -0.01658 -0.02379 0.24055 25 3S 0.01311 -0.17917 -0.05202 0.05467 -0.39256 26 4PX 0.00109 0.01128 -0.00424 -0.01035 0.05610 27 4PY -0.00088 -0.00883 -0.00758 0.00590 -0.10532 28 4PZ 0.00224 -0.00146 0.00255 -0.00291 -0.07569 29 5PX -0.00697 0.05551 -0.01288 0.01802 0.05146 30 5PY 0.00223 0.00224 0.00761 -0.00193 0.00419 31 5PZ -0.00723 -0.01304 -0.00172 0.02263 -0.01608 32 6PX 0.00132 0.02578 -0.00673 0.00158 0.02154 33 6PY 0.00097 0.01666 0.01111 -0.00807 0.07046 34 6PZ -0.00107 -0.02898 -0.00691 -0.00343 -0.07716 35 7D 0 -0.00892 -0.06283 0.04383 0.02945 0.01597 36 7D+1 0.00065 -0.13788 -0.01444 -0.00724 -0.11796 37 7D-1 0.00132 0.02858 -0.01445 -0.03607 0.07430 38 7D+2 0.01149 0.13078 -0.03635 -0.08284 0.20880 39 7D-2 -0.00170 -0.08113 -0.04715 -0.00441 -0.00344 40 8D 0 -0.00368 -0.01944 0.01465 0.00988 0.00689 41 8D+1 0.00193 -0.04466 -0.00508 -0.00230 -0.03897 42 8D-1 0.00013 0.00599 -0.00562 -0.01091 0.01878 43 8D+2 0.00369 0.04359 -0.01276 -0.02757 0.06951 44 8D-2 -0.00020 -0.02493 -0.01414 -0.00290 0.00180 45 3 Cu 1S 0.00485 -0.00133 0.00187 0.00424 -0.00458 46 2S 0.04969 0.06362 0.06164 -0.16457 0.18499 47 3S 0.03395 -0.06185 -0.04426 0.10946 -0.04419 48 4PX 0.00024 -0.01943 0.00139 -0.00549 0.00809 49 4PY 0.00020 -0.00033 -0.00197 -0.00254 -0.03269 50 4PZ 0.00126 -0.00309 0.00752 0.00569 0.03320 51 5PX -0.00441 0.06431 -0.00416 0.00963 0.06310 52 5PY -0.00235 -0.00323 0.01989 -0.02087 0.00309 53 5PZ 0.00290 0.00160 -0.01589 0.05846 -0.00929 54 6PX -0.00022 -0.04786 -0.01602 0.00691 -0.12922 55 6PY 0.00140 -0.00151 0.00686 -0.01901 0.01354 56 6PZ -0.00477 -0.00811 -0.01115 0.02508 -0.01633 57 7D 0 0.02201 0.05541 0.11086 -0.14316 0.09702 58 7D+1 -0.01492 0.01366 -0.05186 0.10990 -0.07531 59 7D-1 -0.01678 -0.03153 0.03137 0.11490 -0.05313 60 7D+2 -0.00447 -0.00146 0.08332 0.03350 -0.02773 61 7D-2 0.00511 0.02330 -0.03759 -0.02019 0.17424 62 8D 0 0.00427 0.01759 0.03587 -0.04577 0.03085 63 8D+1 -0.00400 0.00512 -0.01663 0.03531 -0.02389 64 8D-1 -0.00439 -0.01056 0.01049 0.03778 -0.01879 65 8D+2 -0.00190 -0.00041 0.02788 0.01101 -0.00853 66 8D-2 0.00152 0.00722 -0.01283 -0.00622 0.05628 67 4 Cu 1S 0.00322 0.00230 0.00288 0.00309 0.01541 68 2S 0.03113 -0.16165 -0.00114 -0.09383 -0.16893 69 3S 0.01628 0.12273 0.00719 0.05157 0.24198 70 4PX -0.00094 -0.00604 -0.00109 0.01379 -0.02043 71 4PY -0.00067 -0.00467 -0.00491 0.00536 0.03901 72 4PZ 0.00237 0.00668 0.01219 -0.00475 0.01527 73 5PX 0.00809 0.05532 0.01231 0.00361 0.06931 74 5PY 0.00226 0.00767 0.02821 -0.02677 0.04451 75 5PZ -0.00606 0.00834 -0.01997 0.05913 -0.02258 76 6PX -0.00103 -0.01252 -0.00981 0.03088 -0.04708 77 6PY 0.00195 -0.02831 -0.00163 -0.00083 -0.04170 78 6PZ -0.00125 0.04236 0.00406 -0.00176 0.06093 79 7D 0 -0.00736 -0.02496 0.02324 0.05621 0.20382 80 7D+1 0.01583 -0.16311 0.02226 -0.11808 -0.18483 81 7D-1 0.00069 -0.00392 0.01750 -0.00118 -0.08260 82 7D+2 0.01336 -0.10184 -0.00458 -0.06787 -0.05924 83 7D-2 -0.00208 -0.03415 0.11838 0.02339 0.11452 84 8D 0 -0.00371 -0.00823 0.00771 0.01863 0.06991 85 8D+1 0.00320 -0.05242 0.00718 -0.03826 -0.06037 86 8D-1 0.00028 -0.00020 0.00575 -0.00024 -0.02500 87 8D+2 0.00362 -0.03240 -0.00153 -0.02197 -0.01547 88 8D-2 -0.00103 -0.01113 0.03937 0.00792 0.03799 89 5 Cu 1S -0.00704 0.00042 -0.00215 -0.00057 -0.00669 90 2S -0.05000 0.05873 -0.00947 0.17856 -0.02921 91 3S -0.03564 -0.02831 0.01515 -0.07680 -0.17100 92 4PX -0.00055 -0.00594 -0.00235 0.00707 -0.09087 93 4PY 0.00120 -0.00588 0.00018 -0.01076 -0.03173 94 4PZ 0.00187 0.00393 0.00050 0.00416 0.04119 95 5PX 0.00543 0.03111 -0.00172 0.00705 0.03917 96 5PY 0.00055 0.00706 0.01064 0.00670 -0.00336 97 5PZ 0.00365 0.01483 -0.02124 0.05681 0.01483 98 6PX 0.00108 -0.03013 -0.00954 0.01448 -0.07931 99 6PY 0.00499 -0.00237 -0.00342 0.02255 0.01911 100 6PZ -0.00376 0.02084 -0.00028 0.02879 0.04104 101 7D 0 -0.02728 0.08145 0.02609 0.18200 0.17279 102 7D+1 -0.01753 -0.00999 -0.01590 0.12817 -0.16172 103 7D-1 -0.00021 -0.00830 -0.00833 -0.00937 0.09543 104 7D+2 -0.00539 -0.00904 0.03948 0.01631 0.13644 105 7D-2 -0.00155 -0.03342 0.01526 0.00267 -0.40400 106 8D 0 -0.00577 0.02613 0.00939 0.05922 0.05540 107 8D+1 -0.00453 -0.00318 -0.00487 0.04169 -0.05378 108 8D-1 -0.00015 -0.00294 -0.00137 -0.00331 0.03409 109 8D+2 -0.00200 -0.00254 0.01259 0.00527 0.04420 110 8D-2 -0.00093 -0.01131 0.00507 0.00095 -0.13648 111 6 Cu 1S -0.00097 0.00163 -0.00303 -0.00316 0.00873 112 2S -0.01156 0.06802 0.12084 0.02068 0.09257 113 3S 0.00122 -0.15346 -0.06404 0.01557 -0.33585 114 4PX -0.00059 -0.00692 0.01179 -0.00012 -0.00208 115 4PY -0.00054 0.00615 0.00684 0.00506 0.02426 116 4PZ 0.00335 -0.00067 -0.00775 -0.00754 -0.01492 117 5PX 0.00113 0.04202 -0.00342 0.00276 0.05694 118 5PY 0.00446 0.01381 0.04248 -0.02509 0.07085 119 5PZ -0.01181 0.00389 -0.00225 0.04183 -0.02710 120 6PX 0.00120 -0.03546 -0.00667 0.01399 -0.09828 121 6PY -0.00098 0.03834 0.03399 -0.00689 0.10508 122 6PZ -0.00536 0.03169 0.01409 -0.02494 0.06789 123 7D 0 0.00692 -0.04291 -0.08299 -0.01995 -0.17310 124 7D+1 0.00219 -0.01066 0.04227 -0.04637 -0.10678 125 7D-1 0.00351 0.02679 0.08960 -0.00380 0.18200 126 7D+2 0.00688 -0.09186 -0.11744 -0.04131 -0.06178 127 7D-2 -0.00510 0.01678 0.10092 0.01563 0.06824 128 8D 0 0.00273 -0.01391 -0.02827 -0.00664 -0.05646 129 8D+1 0.00137 -0.00480 0.01370 -0.01528 -0.03759 130 8D-1 0.00281 0.00720 0.02901 -0.00123 0.05879 131 8D+2 0.00205 -0.02738 -0.03772 -0.01434 -0.01526 132 8D-2 -0.00131 0.00627 0.03506 0.00525 0.02562 133 7 Cu 1S -0.00230 0.00558 -0.00016 0.00236 0.03247 134 2S -0.01317 -0.14477 -0.11262 0.08441 -0.27658 135 3S -0.02374 0.17936 0.04788 -0.05786 0.25432 136 4PX 0.00013 0.00095 0.00944 0.00119 0.03310 137 4PY -0.00034 0.01637 0.00406 0.00030 0.09136 138 4PZ 0.00203 -0.00562 -0.00381 -0.00420 0.05274 139 5PX -0.00332 0.03092 0.02618 -0.02405 0.03281 140 5PY -0.00244 0.00887 0.02226 -0.01790 0.02302 141 5PZ -0.00997 0.00506 -0.01109 0.03259 -0.00849 142 6PX 0.00074 0.03150 0.01608 -0.02201 0.03510 143 6PY 0.00179 -0.00856 0.00999 -0.00624 -0.02102 144 6PZ -0.00231 0.00746 -0.00342 -0.00802 -0.00579 145 7D 0 0.00651 0.07422 0.04745 -0.07643 -0.14631 146 7D+1 -0.00575 0.01912 0.08335 0.04844 0.11062 147 7D-1 -0.00377 0.02837 0.01502 -0.00687 -0.12639 148 7D+2 0.00080 0.00100 -0.03163 -0.01125 -0.04078 149 7D-2 -0.00734 -0.16052 -0.09835 0.03956 -0.24197 150 8D 0 0.00244 0.02403 0.01496 -0.02466 -0.05170 151 8D+1 -0.00367 0.00567 0.02727 0.01689 0.03682 152 8D-1 -0.00241 0.01074 0.00625 -0.00305 -0.04062 153 8D+2 0.00006 -0.00309 -0.01098 -0.00326 -0.01932 154 8D-2 -0.00228 -0.05065 -0.03260 0.01250 -0.07904 155 8 Cu 1S -0.00321 -0.00139 -0.00387 -0.00221 -0.00274 156 2S -0.02558 -0.09383 0.07574 0.07150 -0.09935 157 3S -0.01049 0.14612 0.01945 -0.07845 0.38252 158 4PX 0.00139 0.00292 -0.01526 -0.00676 0.03414 159 4PY -0.00017 -0.00380 -0.00424 0.00720 -0.03139 160 4PZ 0.00271 -0.00105 0.00149 -0.00630 -0.00219 161 5PX -0.00435 0.04995 0.00443 0.00597 0.08928 162 5PY 0.00672 -0.02194 0.03408 -0.01228 -0.01233 163 5PZ -0.00829 -0.00327 -0.00601 0.04228 -0.02894 164 6PX 0.00524 -0.02527 -0.01752 -0.00453 -0.07808 165 6PY 0.00285 -0.06356 0.00178 0.02082 -0.13303 166 6PZ -0.00158 -0.02310 0.00312 -0.00293 -0.07367 167 7D 0 0.00839 0.00462 0.00775 -0.06985 0.01726 168 7D+1 0.00598 0.06480 -0.08246 -0.01889 0.15414 169 7D-1 -0.00750 -0.08028 0.08222 0.07215 -0.08190 170 7D+2 0.00391 0.04973 -0.01243 -0.02225 0.10453 171 7D-2 0.01438 0.08894 -0.07401 -0.07309 0.04526 172 8D 0 0.00387 0.00189 0.00248 -0.02346 0.00628 173 8D+1 0.00071 0.02214 -0.02836 -0.00637 0.05323 174 8D-1 -0.00072 -0.02511 0.02773 0.02318 -0.02478 175 8D+2 0.00136 0.01348 -0.00389 -0.00579 0.03113 176 8D-2 0.00398 0.02790 -0.02547 -0.02368 0.01301 177 9 C 1S 0.00582 -0.00868 0.02234 -0.00782 -0.03425 178 2S -0.01304 0.02367 -0.06470 0.01797 0.06956 179 3S -0.01555 0.00476 -0.04326 -0.02322 0.10206 180 4PX 0.00674 0.06211 0.05024 -0.01610 0.14491 181 4PY -0.01112 0.05764 -0.09483 0.02742 0.06068 182 4PZ -0.01389 -0.00951 0.00379 0.05420 0.07478 183 5PX 0.00189 0.01070 0.01363 -0.00862 0.02809 184 5PY -0.00144 0.00322 -0.01314 -0.01666 0.00547 185 5PZ -0.00091 -0.01785 0.01647 -0.02504 0.01221 186 10 O 1S -0.00012 -0.00007 0.00054 0.00026 -0.01686 187 2S -0.00022 0.00038 0.00256 0.00349 0.03163 188 3S -0.00054 -0.00220 0.01519 0.00646 0.03118 189 4PX -0.00343 -0.09421 -0.03433 0.06974 -0.07779 190 4PY 0.00310 -0.06690 0.03295 -0.07230 -0.16722 191 4PZ 0.00766 0.04085 0.03144 0.03225 0.07116 192 5PX -0.00351 -0.05388 -0.02620 0.03566 -0.05886 193 5PY 0.00168 -0.03394 0.02313 -0.02334 -0.07482 194 5PZ 0.00188 0.02879 0.00133 0.02047 0.04260 11 12 13 14 15 11 6PY 0.58518 12 6PZ -0.12291 0.73033 13 7D 0 0.04412 -0.11493 1.46862 14 7D+1 -0.02380 0.03961 -0.00676 1.50163 15 7D-1 -0.09346 0.01813 0.00197 -0.00642 1.52676 16 7D+2 0.04809 -0.10858 -0.02962 -0.00947 -0.01431 17 7D-2 0.00730 -0.07202 -0.02066 -0.00337 0.01063 18 8D 0 0.01359 -0.03974 0.46895 -0.00036 -0.00188 19 8D+1 -0.01054 0.01325 -0.00028 0.47341 -0.00199 20 8D-1 -0.02344 -0.00273 -0.00050 -0.00169 0.47959 21 8D+2 0.01948 -0.03696 -0.00446 -0.00063 -0.00447 22 8D-2 0.00409 -0.02373 -0.00308 -0.00042 -0.00079 23 2 Cu 1S 0.00485 0.01320 -0.00027 0.00204 -0.00068 24 2S 0.25502 0.02369 -0.02437 -0.01869 0.00790 25 3S 0.19299 0.13258 -0.09386 0.01679 0.00973 26 4PX -0.01477 -0.01124 -0.00551 -0.01811 0.00694 27 4PY -0.00385 -0.00771 0.00217 0.00276 0.00658 28 4PZ -0.01333 0.02968 0.01069 -0.00413 -0.00232 29 5PX 0.00999 0.00435 0.02585 0.05894 -0.02218 30 5PY 0.00536 0.01620 -0.01342 -0.00300 -0.01694 31 5PZ -0.01042 -0.00441 -0.02762 0.00443 0.00190 32 6PX -0.00425 -0.00870 0.01037 0.00336 -0.00038 33 6PY -0.05853 -0.02644 -0.00412 -0.01354 0.01549 34 6PZ 0.01535 -0.06737 0.02097 0.00764 -0.01761 35 7D 0 0.13499 0.02195 -0.00825 -0.03162 -0.00015 36 7D+1 0.01574 -0.15384 -0.04857 0.02263 0.00445 37 7D-1 0.10556 -0.25793 0.00537 -0.00970 0.00219 38 7D+2 0.03259 -0.09909 -0.00044 0.02079 -0.01474 39 7D-2 -0.06195 -0.14730 0.00800 -0.01497 -0.02252 40 8D 0 0.04564 0.00549 -0.00493 -0.00532 -0.00032 41 8D+1 0.00614 -0.05292 -0.01260 0.00415 0.00212 42 8D-1 0.03468 -0.08802 0.00189 -0.00127 -0.00042 43 8D+2 0.01481 -0.03397 0.00115 0.00526 -0.00212 44 8D-2 -0.01922 -0.05271 0.00339 -0.00465 -0.00370 45 3 Cu 1S -0.00518 0.01826 -0.00034 0.00048 -0.00033 46 2S 0.05625 -0.02364 0.06735 -0.02494 -0.02579 47 3S -0.11560 0.29261 0.09115 -0.04307 -0.04274 48 4PX -0.02293 -0.00226 0.01106 0.00763 -0.00221 49 4PY -0.02845 0.01767 0.01261 -0.00379 0.00641 50 4PZ -0.02120 0.03896 -0.01716 0.01136 0.01497 51 5PX 0.06769 -0.01023 -0.02800 -0.00077 0.00678 52 5PY -0.04304 -0.02952 -0.04277 0.00867 -0.01863 53 5PZ 0.01480 0.04740 0.06495 -0.03797 -0.05338 54 6PX 0.00150 -0.00847 0.00408 0.04414 -0.01332 55 6PY -0.04272 -0.02917 0.00300 -0.01069 0.01606 56 6PZ -0.01790 -0.00104 0.01355 -0.00428 -0.00261 57 7D 0 0.00040 0.03794 -0.00066 0.02524 0.02954 58 7D+1 -0.11448 0.20238 0.02645 0.02893 -0.01279 59 7D-1 -0.00527 0.12792 0.02964 -0.01590 0.02364 60 7D+2 0.01321 0.34161 -0.00141 -0.01994 0.01363 61 7D-2 -0.16052 0.03675 -0.01655 -0.02041 -0.00653 62 8D 0 -0.00197 0.01539 -0.00302 0.00619 0.00706 63 8D+1 -0.03848 0.06712 0.00846 0.00527 -0.00390 64 8D-1 -0.00306 0.04046 0.00570 -0.00435 0.00243 65 8D+2 0.00593 0.11742 -0.00116 -0.00547 0.00106 66 8D-2 -0.05696 0.01445 -0.00361 -0.00577 0.00011 67 4 Cu 1S 0.00040 0.01198 -0.00021 -0.00007 0.00077 68 2S -0.04239 0.08756 0.00946 0.06681 0.01885 69 3S -0.03587 0.20279 -0.01603 0.12598 0.04291 70 4PX 0.00485 0.02908 -0.00889 -0.02060 -0.00096 71 4PY 0.00148 0.00140 -0.00034 0.00150 0.00729 72 4PZ -0.03741 0.03755 0.00890 -0.01172 0.00136 73 5PX 0.01431 0.00879 0.01298 0.07697 0.01147 74 5PY -0.04685 -0.03669 -0.01070 -0.00461 -0.02526 75 5PZ 0.02840 0.04502 -0.01883 0.05164 -0.00598 76 6PX -0.02448 0.05766 -0.02293 0.01809 0.00166 77 6PY -0.07172 0.01380 -0.01798 0.00937 0.00911 78 6PZ 0.01898 -0.05419 0.02268 -0.00072 0.00503 79 7D 0 -0.05151 0.22268 0.03074 0.01593 0.00121 80 7D+1 0.02115 -0.11123 0.02146 -0.02494 -0.00075 81 7D-1 -0.08236 -0.02410 -0.00121 0.00353 0.00751 82 7D+2 -0.14487 0.13769 -0.03288 -0.01907 0.00200 83 7D-2 0.16109 0.16557 -0.00358 -0.00030 0.03051 84 8D 0 -0.01836 0.07541 0.00597 0.00381 -0.00023 85 8D+1 0.00726 -0.03666 0.00483 -0.00792 0.00014 86 8D-1 -0.02932 -0.01103 -0.00144 -0.00003 -0.00013 87 8D+2 -0.04856 0.04874 -0.00822 -0.00552 0.00196 88 8D-2 0.05538 0.05673 -0.00323 -0.00001 0.00411 89 5 Cu 1S 0.00876 -0.01355 -0.00066 -0.00020 -0.00208 90 2S 0.10513 0.00005 0.09376 0.05529 -0.02274 91 3S 0.17902 -0.38573 0.18224 0.09053 -0.04134 92 4PX -0.03061 0.04217 0.01323 -0.00738 -0.00049 93 4PY 0.00157 0.00034 0.00630 -0.00190 -0.00356 94 4PZ 0.00388 0.02194 0.02363 0.01549 0.00487 95 5PX 0.00215 0.01972 -0.04517 0.02000 0.00600 96 5PY 0.03536 -0.00918 -0.02074 0.00788 -0.00378 97 5PZ 0.00842 0.08824 -0.08890 -0.05151 -0.01924 98 6PX -0.01019 0.01502 -0.01716 0.00867 0.01251 99 6PY -0.07390 0.07237 0.00482 0.02052 -0.00199 100 6PZ -0.02095 0.02519 -0.01252 -0.01197 0.00087 101 7D 0 -0.06416 0.10336 -0.01144 -0.03971 -0.00310 102 7D+1 -0.12803 0.14995 -0.03355 0.02667 0.00042 103 7D-1 -0.04018 -0.00769 -0.01122 0.00297 0.03141 104 7D+2 0.12959 -0.06930 -0.00807 0.01164 0.00400 105 7D-2 -0.07209 0.10903 -0.00261 -0.00219 0.02195 106 8D 0 -0.02036 0.03034 -0.00490 -0.00928 0.00101 107 8D+1 -0.04299 0.04723 -0.00663 0.00292 0.00043 108 8D-1 -0.01968 -0.00336 -0.00227 0.00056 0.00671 109 8D+2 0.05194 -0.02315 -0.00326 0.00255 0.00001 110 8D-2 -0.02136 0.03687 -0.00033 -0.00239 0.00450 111 6 Cu 1S -0.00667 0.00041 -0.00034 -0.00007 -0.00270 112 2S -0.03855 -0.09885 -0.06114 0.01123 -0.00946 113 3S -0.29544 0.01390 -0.12195 0.06135 0.04837 114 4PX -0.01583 -0.03587 -0.00503 -0.00486 0.00552 115 4PY 0.04007 -0.01458 -0.00929 0.00784 0.00872 116 4PZ 0.01730 0.01778 -0.00773 -0.00311 -0.00527 117 5PX 0.06201 -0.00545 0.01724 0.00424 -0.01515 118 5PY -0.01981 -0.03198 0.04439 -0.02814 -0.03424 119 5PZ 0.00585 0.01033 0.02111 0.00090 0.00827 120 6PX 0.00410 0.02151 -0.00174 0.00803 0.00323 121 6PY 0.00683 -0.02362 0.01006 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0.00583 161 5PX 0.01846 -0.03117 -0.00299 -0.02351 0.03280 162 5PY -0.05762 -0.01019 -0.00427 0.04612 -0.03726 163 5PZ 0.02184 0.01580 0.02151 0.02423 -0.02081 164 6PX -0.01612 -0.01317 -0.01227 0.00586 0.01344 165 6PY -0.06673 0.04325 -0.00538 0.01354 0.00861 166 6PZ 0.01951 -0.04250 -0.01214 0.02140 0.00188 167 7D 0 0.09124 -0.16080 0.01349 -0.01600 0.01861 168 7D+1 0.02429 -0.08409 -0.02410 -0.01141 0.00842 169 7D-1 -0.17179 0.08179 0.02237 0.00498 -0.01071 170 7D+2 -0.00552 0.03782 0.00792 -0.02902 -0.01260 171 7D-2 -0.02174 0.06587 0.03268 -0.00957 0.02326 172 8D 0 0.03001 -0.05264 0.00110 -0.00207 0.00220 173 8D+1 0.00868 -0.02603 -0.00740 -0.00428 0.00355 174 8D-1 -0.05919 0.02621 0.00551 0.00213 -0.00432 175 8D+2 -0.00693 0.01418 0.00189 -0.00772 -0.00169 176 8D-2 -0.00715 0.02495 0.00868 -0.00229 0.00575 177 9 C 1S 0.06025 -0.05558 0.00266 0.00661 -0.01114 178 2S -0.10846 0.12521 -0.00318 -0.01536 0.02434 179 3S -0.26021 0.09413 0.00420 -0.04217 0.07608 180 4PX -0.02647 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0.47311 0.00020 0.00018 -0.00094 23 2 Cu 1S -0.00035 0.00022 -0.00016 0.00075 -0.00039 24 2S 0.03035 -0.01990 -0.00895 -0.00819 0.00477 25 3S 0.14003 -0.04276 -0.03088 0.00353 0.00434 26 4PX 0.01897 -0.00651 -0.00062 -0.00263 0.00226 27 4PY -0.00377 -0.00633 -0.00061 0.00082 0.00238 28 4PZ -0.01431 0.00250 0.00359 -0.00253 -0.00036 29 5PX -0.08498 0.01709 0.00839 0.01865 -0.00701 30 5PY 0.01403 0.01226 -0.00436 -0.00101 -0.00502 31 5PZ 0.05223 -0.00628 -0.00851 0.00164 0.00010 32 6PX -0.01784 -0.00031 0.00338 0.00049 0.00022 33 6PY 0.00834 -0.01589 -0.00126 -0.00392 0.00512 34 6PZ -0.00575 0.03373 0.00737 0.00215 -0.00480 35 7D 0 -0.01409 0.00076 -0.00478 -0.00314 -0.00075 36 7D+1 0.02400 -0.02861 -0.01110 0.00302 0.00218 37 7D-1 -0.00248 -0.02253 -0.00048 -0.00135 -0.00147 38 7D+2 -0.00846 0.03773 -0.00028 0.00240 -0.00146 39 7D-2 0.01451 0.03963 0.00309 -0.00241 -0.00305 40 8D 0 -0.00260 -0.00106 -0.00231 0.00074 -0.00038 41 8D+1 0.00424 -0.00829 -0.00256 -0.00011 0.00101 42 8D-1 -0.00198 -0.00454 -0.00010 0.00017 -0.00080 43 8D+2 -0.00305 0.00925 0.00030 0.00024 0.00046 44 8D-2 0.00501 0.00724 0.00128 -0.00070 0.00029 45 3 Cu 1S -0.00209 0.00113 -0.00017 0.00038 0.00008 46 2S -0.02113 0.01955 0.02127 -0.00895 -0.00741 47 3S -0.10356 0.00528 0.02922 -0.01423 -0.01916 48 4PX -0.00026 -0.00122 0.00255 0.00374 -0.00063 49 4PY 0.00158 -0.00274 0.00247 -0.00108 0.00325 50 4PZ 0.00186 -0.00375 -0.00103 0.00229 0.00281 51 5PX -0.00099 0.00276 -0.00909 -0.00051 0.00298 52 5PY 0.00831 0.00177 -0.01368 0.00310 -0.00612 53 5PZ -0.02383 0.00545 0.02090 -0.01249 -0.01767 54 6PX -0.01020 0.04136 0.00179 0.01463 -0.00404 55 6PY 0.01283 -0.00816 0.00132 -0.00336 0.00508 56 6PZ -0.00258 0.00799 0.00438 -0.00096 -0.00114 57 7D 0 0.00581 -0.01360 -0.00095 0.00234 0.00500 58 7D+1 -0.01373 -0.01272 0.00440 0.00383 -0.00227 59 7D-1 0.01481 -0.01526 0.00451 -0.00267 0.00092 60 7D+2 -0.00923 0.00368 0.00082 -0.00402 0.00169 61 7D-2 0.00211 -0.01028 -0.00252 -0.00524 0.00050 62 8D 0 0.00069 -0.00362 -0.00126 0.00003 0.00068 63 8D+1 -0.00195 -0.00061 0.00135 -0.00016 -0.00060 64 8D-1 0.00448 -0.00513 0.00013 -0.00059 -0.00148 65 8D+2 -0.00319 0.00079 0.00007 -0.00096 -0.00055 66 8D-2 0.00140 -0.00213 -0.00018 -0.00145 0.00089 67 4 Cu 1S -0.00009 -0.00233 0.00017 -0.00032 0.00037 68 2S 0.03890 -0.01516 0.00210 0.02186 0.00586 69 3S 0.01296 -0.06786 -0.00752 0.04351 0.01093 70 4PX -0.00818 -0.00123 -0.00209 -0.00320 -0.00039 71 4PY -0.00213 0.00799 -0.00045 -0.00003 0.00313 72 4PZ -0.01255 0.00211 0.00401 -0.00133 0.00045 73 5PX 0.02730 -0.00275 0.00381 0.02513 0.00375 74 5PY 0.00895 -0.01081 -0.00338 -0.00110 -0.00851 75 5PZ 0.03050 -0.01827 -0.00632 0.01667 -0.00180 76 6PX -0.00652 0.01833 -0.00791 0.00591 -0.00029 77 6PY -0.01038 0.04054 -0.00603 0.00370 0.00210 78 6PZ 0.01841 -0.02215 0.00785 -0.00021 0.00208 79 7D 0 -0.02531 0.00308 0.00351 0.00249 0.00094 80 7D+1 -0.01518 -0.00103 0.00338 -0.00553 -0.00011 81 7D-1 -0.00450 0.03627 -0.00108 0.00043 -0.00113 82 7D+2 -0.00269 0.00170 -0.00561 -0.00363 0.00233 83 7D-2 0.00013 0.02179 -0.00067 0.00077 0.00409 84 8D 0 -0.00371 0.00065 -0.00024 0.00031 0.00014 85 8D+1 -0.00603 -0.00119 0.00032 -0.00171 0.00004 86 8D-1 -0.00226 0.00946 -0.00072 -0.00024 -0.00126 87 8D+2 -0.00178 0.00063 -0.00098 -0.00091 0.00121 88 8D-2 -0.00111 0.00322 -0.00088 0.00029 -0.00061 89 5 Cu 1S 0.00125 0.00006 -0.00082 -0.00033 -0.00065 90 2S 0.02351 0.00121 0.03055 0.01771 -0.00642 91 3S 0.08456 0.02843 0.06094 0.02851 -0.00916 92 4PX -0.00254 -0.00289 0.00298 -0.00311 -0.00019 93 4PY 0.00567 0.00187 0.00188 -0.00062 -0.00125 94 4PZ 0.00596 0.00439 0.00348 0.00266 0.00082 95 5PX 0.00568 0.00257 -0.01476 0.00629 0.00195 96 5PY -0.01155 -0.00930 -0.00641 0.00219 0.00005 97 5PZ -0.02993 -0.01944 -0.02916 -0.01695 -0.00589 98 6PX 0.01809 -0.00851 -0.00525 0.00236 0.00436 99 6PY -0.02018 -0.02120 0.00155 0.00710 -0.00257 100 6PZ -0.01374 0.00031 -0.00392 -0.00361 0.00035 101 7D 0 0.00069 0.00470 -0.00375 -0.00589 0.00093 102 7D+1 0.02138 0.00506 -0.00394 0.00088 0.00055 103 7D-1 -0.01256 0.01232 -0.00341 0.00010 0.00214 104 7D+2 -0.00378 0.01535 -0.00056 0.00212 -0.00060 105 7D-2 0.00812 -0.01792 0.00020 -0.00199 0.00332 106 8D 0 0.00119 0.00195 -0.00157 -0.00066 0.00106 107 8D+1 0.00453 0.00174 0.00023 -0.00169 0.00032 108 8D-1 -0.00293 0.00355 -0.00068 -0.00004 -0.00074 109 8D+2 -0.00225 0.00387 -0.00037 0.00018 -0.00051 110 8D-2 0.00180 -0.00621 0.00024 -0.00124 0.00019 111 6 Cu 1S 0.00216 0.00249 0.00043 -0.00036 -0.00088 112 2S -0.03406 0.05611 -0.01871 0.00436 -0.00128 113 3S -0.06118 0.13191 -0.03995 0.02188 0.01294 114 4PX -0.00959 -0.00518 -0.00131 -0.00165 0.00127 115 4PY -0.01488 0.01474 -0.00154 0.00281 0.00063 116 4PZ -0.00617 0.00728 -0.00300 -0.00043 -0.00283 117 5PX 0.02468 0.00486 0.00564 0.00056 -0.00437 118 5PY 0.05905 -0.05424 0.01509 -0.00888 -0.01105 119 5PZ 0.02030 -0.02034 0.00716 0.00021 0.00337 120 6PX 0.00805 -0.02268 -0.00007 0.00178 0.00146 121 6PY -0.00321 -0.00120 0.00337 -0.00138 -0.00075 122 6PZ 0.00065 0.02364 0.00622 -0.01172 -0.00539 123 7D 0 -0.00039 -0.00227 -0.00846 -0.00033 0.00387 124 7D+1 0.00827 -0.00113 -0.00071 -0.00448 0.00003 125 7D-1 0.01174 -0.01641 0.00674 0.00342 0.00150 126 7D+2 0.00151 0.04132 0.00162 0.00644 -0.00105 127 7D-2 0.03446 0.01560 0.00115 0.00186 -0.00081 128 8D 0 -0.00097 -0.00096 -0.00280 -0.00076 0.00023 129 8D+1 0.00185 -0.00323 -0.00048 -0.00130 -0.00095 130 8D-1 0.00384 -0.00498 0.00176 0.00065 -0.00126 131 8D+2 -0.00224 0.01075 0.00034 0.00195 -0.00093 132 8D-2 0.00773 0.00156 0.00040 0.00055 0.00045 133 7 Cu 1S -0.00039 -0.00138 0.00024 0.00000 -0.00028 134 2S -0.00562 0.03660 -0.00849 -0.00647 -0.00433 135 3S -0.00633 0.10533 -0.00411 -0.03622 -0.02591 136 4PX 0.00169 -0.02335 0.00054 0.00301 0.00025 137 4PY -0.00979 -0.01196 0.00053 0.00121 0.00081 138 4PZ 0.00156 0.00564 -0.00134 0.00317 0.00298 139 5PX 0.01233 0.08750 -0.00709 -0.01055 -0.00496 140 5PY 0.02931 0.04939 -0.00786 -0.00994 -0.00687 141 5PZ -0.00386 -0.02102 0.00616 -0.00511 -0.00670 142 6PX 0.02648 -0.01438 0.00374 -0.00142 -0.00071 143 6PY -0.00225 0.02227 -0.00208 -0.00149 0.00015 144 6PZ 0.02181 -0.02355 0.00489 0.00459 0.00419 145 7D 0 -0.01340 0.00565 -0.00608 -0.00698 -0.00365 146 7D+1 -0.00920 0.00382 -0.00318 0.00002 0.00334 147 7D-1 0.01033 0.01405 -0.00245 0.00571 -0.00121 148 7D+2 0.06241 -0.02806 0.00140 0.00213 0.00319 149 7D-2 0.00443 -0.02374 0.00097 0.00138 0.00093 150 8D 0 -0.00590 0.00130 -0.00167 -0.00174 -0.00062 151 8D+1 -0.00260 0.00020 -0.00033 -0.00144 -0.00056 152 8D-1 0.00269 0.00311 0.00007 0.00097 -0.00115 153 8D+2 0.01399 -0.00373 0.00072 0.00077 0.00061 154 8D-2 0.00156 -0.00799 0.00059 -0.00004 0.00003 155 8 Cu 1S 0.00368 -0.00043 0.00014 0.00008 -0.00056 156 2S 0.01444 -0.06294 -0.00761 -0.01724 0.00456 157 3S 0.00882 -0.11567 -0.00125 -0.04990 0.02057 158 4PX 0.01015 0.00455 -0.00021 -0.00017 -0.00187 159 4PY 0.00267 -0.01555 0.00212 -0.00290 0.00006 160 4PZ -0.00199 -0.01143 -0.00344 -0.00105 -0.00069 161 5PX -0.02539 -0.02454 -0.00087 -0.00790 0.01114 162 5PY 0.00173 0.05736 -0.00070 0.01546 -0.01228 163 5PZ 0.00917 0.03999 0.00716 0.00782 -0.00609 164 6PX 0.03230 -0.00929 -0.00398 0.00146 0.00376 165 6PY 0.01740 -0.00647 -0.00110 0.00395 0.00226 166 6PZ 0.02464 0.00613 -0.00403 0.00685 0.00179 167 7D 0 -0.00238 0.01870 -0.00206 -0.00261 0.00025 168 7D+1 -0.02704 -0.00435 -0.00744 -0.00559 0.00161 169 7D-1 -0.01397 0.02274 0.00435 0.00117 -0.00144 170 7D+2 0.03113 -0.01168 0.00257 -0.00566 -0.00092 171 7D-2 -0.00511 -0.01333 0.00714 -0.00179 0.00217 172 8D 0 -0.00211 0.00414 -0.00184 0.00017 -0.00130 173 8D+1 -0.00570 -0.00079 -0.00230 -0.00205 0.00079 174 8D-1 -0.00293 0.00655 0.00080 0.00053 -0.00070 175 8D+2 0.00561 -0.00410 0.00062 -0.00121 0.00057 176 8D-2 -0.00008 -0.00586 0.00163 -0.00030 -0.00002 177 9 C 1S -0.00277 -0.00610 0.00241 0.00113 -0.00064 178 2S 0.01222 0.01713 -0.00476 -0.00226 0.00072 179 3S 0.04489 0.05703 -0.00179 -0.00927 0.01395 180 4PX 0.09462 -0.00270 0.00494 0.00506 0.01379 181 4PY -0.07208 -0.07390 -0.01879 0.00556 -0.00822 182 4PZ 0.09033 0.09668 0.01918 -0.00561 0.00230 183 5PX 0.02115 0.01559 -0.00098 0.00254 0.00458 184 5PY 0.00099 -0.01047 -0.00466 0.00206 -0.00871 185 5PZ 0.05024 0.03642 0.00296 -0.00669 0.00050 186 10 O 1S -0.00199 0.00227 -0.00094 -0.00176 0.00372 187 2S 0.00423 -0.00628 0.00257 0.00429 -0.00925 188 3S 0.01062 -0.01295 0.00379 0.00680 -0.01816 189 4PX -0.10682 0.04346 -0.00555 -0.00389 -0.01676 190 4PY 0.07817 0.06767 0.02472 -0.00154 -0.00022 191 4PZ -0.06167 -0.08471 -0.01591 0.01038 -0.00994 192 5PX -0.06519 0.02645 -0.00262 -0.00351 -0.01170 193 5PY 0.03757 0.04024 0.01352 -0.00166 0.00127 194 5PZ -0.03958 -0.05551 -0.01122 0.00611 -0.00737 21 22 23 24 25 21 8D+2 0.15115 22 8D-2 -0.00146 0.15179 23 2 Cu 1S -0.00074 0.00000 2.00887 24 2S 0.01274 -0.00936 0.01966 0.35234 25 3S 0.04535 -0.01042 0.02581 0.10365 0.44767 26 4PX 0.00277 -0.00073 0.00701 0.02953 -0.08655 27 4PY -0.00190 -0.00274 -0.00329 -0.01773 0.04595 28 4PZ -0.00324 0.00052 -0.00277 -0.00234 0.03939 29 5PX -0.02702 0.00542 -0.00552 0.01260 -0.07428 30 5PY 0.00483 0.00405 0.00133 0.01735 0.02850 31 5PZ 0.01636 -0.00186 0.00013 -0.01333 -0.00504 32 6PX -0.00539 -0.00034 -0.00241 0.01173 -0.03591 33 6PY 0.00288 -0.00660 -0.00278 -0.01445 -0.04563 34 6PZ -0.00242 0.01242 0.00173 -0.02082 0.01177 35 7D 0 -0.00351 0.00114 0.00055 0.00509 0.08603 36 7D+1 0.00143 -0.00628 0.00078 0.01182 0.07504 37 7D-1 0.00089 -0.00631 -0.00123 0.00878 0.10119 38 7D+2 -0.00124 0.00508 -0.00398 -0.03564 -0.28159 39 7D-2 0.00169 0.00339 0.00299 0.02478 0.14441 40 8D 0 -0.00051 -0.00014 -0.00022 0.00249 0.02792 41 8D+1 -0.00072 -0.00168 0.00044 0.00401 0.02410 42 8D-1 -0.00005 -0.00097 -0.00074 -0.00113 0.03368 43 8D+2 -0.00045 0.00058 -0.00107 -0.00847 -0.09047 44 8D-2 0.00063 -0.00092 0.00100 0.00926 0.04599 45 3 Cu 1S -0.00059 0.00062 -0.00224 -0.00467 -0.00447 46 2S -0.00632 0.00403 -0.00416 0.14588 -0.02604 47 3S -0.03671 0.00109 -0.00100 -0.00786 -0.02652 48 4PX -0.00096 -0.00060 -0.00227 -0.02719 -0.01735 49 4PY 0.00030 -0.00052 0.00021 0.01412 0.03092 50 4PZ 0.00144 0.00007 -0.00172 -0.02146 -0.03486 51 5PX 0.00058 0.00058 -0.00130 0.08801 -0.00539 52 5PY 0.00268 0.00013 0.00165 -0.03832 -0.02115 53 5PZ -0.00825 0.00209 -0.00131 0.03092 0.00512 54 6PX -0.00394 0.01538 0.00354 -0.03729 0.02164 55 6PY 0.00404 -0.00333 -0.00151 -0.01789 -0.01997 56 6PZ -0.00135 0.00250 -0.00208 -0.01760 -0.01365 57 7D 0 0.00293 -0.00097 -0.00249 -0.03136 -0.09172 58 7D+1 -0.00324 -0.00088 0.00170 0.02285 0.15619 59 7D-1 0.00283 -0.00329 0.00227 -0.00394 -0.03642 60 7D+2 -0.00259 0.00244 0.00150 0.02086 0.13365 61 7D-2 0.00217 -0.00193 -0.00118 -0.03477 -0.23084 62 8D 0 0.00055 0.00001 -0.00068 -0.01099 -0.03092 63 8D+1 -0.00021 0.00094 0.00023 0.00836 0.05087 64 8D-1 0.00081 -0.00108 0.00115 -0.00287 -0.01227 65 8D+2 -0.00089 0.00071 0.00051 0.00826 0.04537 66 8D-2 0.00097 -0.00016 -0.00019 -0.01290 -0.07719 67 4 Cu 1S 0.00004 -0.00080 0.00049 0.00095 -0.00166 68 2S 0.01087 -0.00303 0.00040 -0.06066 0.09626 69 3S 0.00453 -0.02613 -0.00564 0.06935 -0.04955 70 4PX 0.00036 0.00069 0.00219 -0.00141 0.04387 71 4PY -0.00020 0.00309 0.00056 0.00821 -0.00791 72 4PZ -0.00185 0.00043 0.00163 0.00381 -0.00663 73 5PX 0.00919 -0.00208 0.00049 0.04636 -0.01625 74 5PY 0.00267 -0.00412 -0.00163 -0.02669 -0.04729 75 5PZ 0.00994 -0.00579 0.00107 0.01875 0.03293 76 6PX -0.00283 0.00636 0.00141 -0.01826 0.01683 77 6PY -0.00434 0.01372 -0.00024 -0.04834 -0.02345 78 6PZ 0.00625 -0.00830 -0.00121 0.02838 -0.01401 79 7D 0 -0.00182 0.00059 0.00318 0.01883 0.00313 80 7D+1 -0.00209 0.00091 0.00053 0.00248 0.10243 81 7D-1 -0.00049 0.00772 0.00052 0.01651 0.05108 82 7D+2 0.00057 0.00268 -0.00179 -0.02850 -0.01995 83 7D-2 0.00123 0.00186 0.00136 -0.00190 0.07966 84 8D 0 0.00101 0.00005 0.00100 0.00673 0.00130 85 8D+1 -0.00103 -0.00002 0.00040 0.00178 0.03311 86 8D-1 -0.00037 0.00170 0.00016 0.00452 0.01424 87 8D+2 -0.00004 0.00090 -0.00028 -0.00763 -0.00792 88 8D-2 0.00003 -0.00070 0.00050 0.00027 0.02837 89 5 Cu 1S 0.00014 -0.00011 0.00024 0.00163 -0.00335 90 2S 0.00756 0.00070 0.00091 0.07347 0.04984 91 3S 0.02865 0.01148 -0.00549 -0.00389 0.05365 92 4PX -0.00051 -0.00127 -0.00039 -0.01100 0.01989 93 4PY 0.00182 0.00040 -0.00022 -0.00326 0.01409 94 4PZ 0.00197 0.00159 -0.00210 0.00138 -0.00538 95 5PX 0.00217 -0.00003 0.00056 0.03258 -0.00298 96 5PY -0.00346 -0.00267 0.00129 0.01279 0.00750 97 5PZ -0.00990 -0.00594 0.00423 0.02519 0.01894 98 6PX 0.00550 -0.00236 0.00517 -0.01273 0.03635 99 6PY -0.00650 -0.00741 -0.00067 -0.00961 -0.02120 100 6PZ -0.00444 -0.00004 -0.00076 0.00506 -0.02492 101 7D 0 0.00135 0.00122 -0.00574 -0.03545 -0.14519 102 7D+1 0.00258 0.00144 0.00165 0.00874 0.02036 103 7D-1 -0.00365 0.00236 -0.00004 0.01159 -0.00779 104 7D+2 -0.00160 0.00530 -0.00186 -0.01102 -0.01125 105 7D-2 0.00333 -0.00718 0.00024 -0.01558 0.13528 106 8D 0 0.00082 0.00057 -0.00248 -0.01232 -0.04729 107 8D+1 -0.00002 0.00053 0.00077 0.00188 0.00465 108 8D-1 -0.00085 0.00051 -0.00033 0.00142 -0.00533 109 8D+2 -0.00078 0.00148 -0.00066 0.00051 0.00109 110 8D-2 0.00086 -0.00246 0.00020 -0.00373 0.04753 111 6 Cu 1S 0.00112 0.00083 0.00022 -0.00328 -0.01123 112 2S -0.01223 0.01584 -0.00281 -0.00704 -0.08161 113 3S -0.02371 0.04412 -0.00034 -0.19764 -0.00182 114 4PX -0.00247 -0.00310 -0.00024 -0.02104 -0.02866 115 4PY -0.00163 0.00243 -0.00095 0.01797 0.00994 116 4PZ -0.00132 0.00142 -0.00089 0.00546 0.00523 117 5PX 0.00908 0.00115 -0.00009 0.06827 0.01639 118 5PY 0.01957 -0.01827 0.00082 -0.02849 -0.05146 119 5PZ 0.00656 -0.00615 0.00151 -0.00560 0.00966 120 6PX 0.00178 -0.00657 0.00661 -0.00729 0.05075 121 6PY -0.00058 -0.00095 -0.00336 0.00831 -0.05362 122 6PZ 0.00052 0.00770 -0.00513 0.01352 -0.03206 123 7D 0 -0.00097 -0.00097 0.00144 -0.01783 -0.03035 124 7D+1 0.00090 -0.00321 0.00049 -0.01362 -0.00378 125 7D-1 0.00277 -0.00190 -0.00271 -0.00307 -0.06006 126 7D+2 -0.00137 0.00841 0.00405 0.04559 0.13608 127 7D-2 0.00543 0.00102 0.00091 0.00080 -0.08905 128 8D 0 -0.00059 -0.00037 0.00088 -0.00526 -0.01077 129 8D+1 -0.00003 -0.00201 0.00046 -0.00549 -0.00032 130 8D-1 0.00091 -0.00040 -0.00140 -0.00228 -0.01932 131 8D+2 -0.00131 0.00172 0.00175 0.01770 0.04403 132 8D-2 0.00050 -0.00093 0.00073 -0.00157 -0.03377 133 7 Cu 1S -0.00041 -0.00099 0.00020 0.00417 -0.01056 134 2S -0.00327 0.01663 0.00417 0.02794 0.22397 135 3S 0.00051 0.03388 -0.01056 0.22400 0.04829 136 4PX 0.00213 -0.00367 0.00186 0.00606 0.00356 137 4PY -0.00359 -0.00197 0.00130 0.00778 -0.03394 138 4PZ 0.00026 0.00109 -0.00057 -0.00151 -0.01854 139 5PX 0.00394 0.02734 -0.00091 0.00701 -0.02295 140 5PY 0.00943 0.01592 -0.00142 0.00672 -0.00158 141 5PZ -0.00103 -0.00699 0.00016 0.00289 0.00050 142 6PX 0.00952 -0.00567 0.00053 0.03898 0.01537 143 6PY -0.00164 0.00730 -0.00096 -0.03895 -0.02537 144 6PZ 0.00756 -0.00751 -0.00006 0.00415 -0.00162 145 7D 0 -0.00591 -0.00058 -0.00051 -0.00449 0.01428 146 7D+1 0.00029 -0.00235 0.00222 0.02215 0.07044 147 7D-1 0.00108 0.00269 -0.00124 -0.00327 0.01425 148 7D+2 0.00929 -0.00399 -0.00099 -0.00595 0.00191 149 7D-2 0.00162 -0.00311 -0.00014 -0.02761 0.07837 150 8D 0 -0.00249 -0.00035 -0.00030 -0.00173 0.00578 151 8D+1 0.00019 -0.00121 0.00058 0.00615 0.02292 152 8D-1 0.00016 0.00037 -0.00052 -0.00133 0.00299 153 8D+2 0.00074 0.00057 -0.00008 -0.00493 0.00166 154 8D-2 0.00062 -0.00107 0.00002 -0.00530 0.02683 155 8 Cu 1S 0.00161 0.00036 0.00009 -0.00006 0.00106 156 2S 0.00181 -0.01979 -0.00121 -0.13030 -0.00377 157 3S 0.00267 -0.04275 -0.01230 0.00092 -0.21101 158 4PX 0.00320 -0.00025 0.00059 -0.00241 0.00289 159 4PY 0.00160 -0.00325 -0.00096 0.00505 0.01679 160 4PZ -0.00107 -0.00274 -0.00107 -0.00772 -0.00822 161 5PX -0.00813 -0.00920 -0.00009 0.03791 -0.02506 162 5PY 0.00027 0.01845 -0.00069 -0.04937 -0.02691 163 5PZ 0.00314 0.01397 0.00110 0.00651 0.01821 164 6PX 0.01036 -0.00273 0.00451 -0.01158 0.03613 165 6PY 0.00490 -0.00122 0.00546 -0.04994 0.03357 166 6PZ 0.00804 0.00240 0.00346 -0.00725 0.03624 167 7D 0 -0.00167 0.00221 0.00112 0.00756 0.02592 168 7D+1 -0.00544 -0.00085 0.00005 0.00608 -0.08450 169 7D-1 -0.00155 0.00493 0.00112 -0.00121 0.05272 170 7D+2 0.00336 -0.00277 -0.00060 -0.00935 -0.06942 171 7D-2 0.00178 -0.00608 -0.00033 0.02245 -0.00438 172 8D 0 -0.00100 0.00000 0.00046 0.00332 0.00934 173 8D+1 -0.00068 -0.00006 -0.00005 0.00408 -0.02725 174 8D-1 0.00009 0.00126 0.00048 -0.00066 0.01548 175 8D+2 -0.00056 -0.00092 -0.00020 -0.00710 -0.02435 176 8D-2 0.00119 -0.00244 -0.00034 0.00740 0.00124 177 9 C 1S 0.00136 0.00049 0.00158 0.01696 0.03630 178 2S -0.00215 -0.00084 -0.00321 -0.04347 -0.07829 179 3S 0.00817 0.01057 -0.01209 -0.12822 -0.16574 180 4PX 0.03089 -0.00629 -0.00223 0.04175 -0.05697 181 4PY -0.02125 -0.02429 -0.00413 0.06331 -0.04415 182 4PZ 0.02525 0.02573 -0.00281 -0.12975 -0.14742 183 5PX 0.00688 0.00360 -0.00056 -0.00013 -0.02455 184 5PY 0.00051 -0.00338 -0.00118 0.00891 -0.00126 185 5PZ 0.01447 0.01013 0.00158 -0.05842 -0.03968 186 10 O 1S -0.00024 0.00129 0.00030 0.00341 0.00916 187 2S 0.00114 -0.00287 -0.00052 -0.00884 -0.02039 188 3S 0.00433 -0.00422 0.00036 -0.01244 -0.02744 189 4PX -0.03702 0.01231 0.00012 -0.00638 0.06642 190 4PY 0.02600 0.02693 0.00050 -0.06673 0.07016 191 4PZ -0.02407 -0.03147 0.00380 0.09254 0.07021 192 5PX -0.02235 0.00837 -0.00072 -0.00612 0.04195 193 5PY 0.01274 0.01540 -0.00048 -0.04640 0.01602 194 5PZ -0.01374 -0.01941 0.00241 0.06393 0.03265 26 27 28 29 30 26 4PX 1.99118 27 4PY -0.00047 1.99092 28 4PZ 0.00045 -0.00051 1.99084 29 5PX 0.05198 -0.00509 -0.00364 0.04704 30 5PY -0.00173 0.03919 0.00044 -0.00698 0.01923 31 5PZ -0.00145 0.00288 0.04102 0.00197 -0.00518 32 6PX -0.00039 -0.00575 -0.00312 0.01504 -0.00346 33 6PY -0.00156 -0.02664 -0.00235 -0.00437 0.00252 34 6PZ -0.00581 0.01098 -0.02558 0.00164 -0.00287 35 7D 0 0.00039 0.00087 0.00197 -0.04261 0.00523 36 7D+1 -0.00104 0.00038 0.00039 -0.02569 -0.01889 37 7D-1 0.00235 0.00085 0.00006 -0.04165 -0.00476 38 7D+2 0.00165 0.00008 -0.00213 0.08299 -0.00434 39 7D-2 -0.00073 -0.00430 0.00035 -0.05079 0.06693 40 8D 0 0.00140 -0.00027 0.00063 -0.01359 0.00181 41 8D+1 -0.00075 -0.00028 -0.00167 -0.00825 -0.00640 42 8D-1 0.00124 0.00015 0.00069 -0.01336 -0.00153 43 8D+2 -0.00142 -0.00102 -0.00084 0.02709 -0.00163 44 8D-2 0.00082 -0.00324 0.00040 -0.01694 0.02079 45 3 Cu 1S 0.00172 -0.00240 0.00058 0.00273 -0.00104 46 2S 0.02126 -0.01364 0.00915 -0.02782 0.01770 47 3S 0.02635 -0.00552 0.02901 0.01325 -0.00949 48 4PX 0.00120 -0.00041 0.00199 -0.00564 -0.00357 49 4PY -0.00017 0.00022 -0.00057 -0.00369 0.00061 50 4PZ -0.00032 0.00011 0.00031 0.00802 -0.00589 51 5PX 0.00462 -0.00687 0.00025 0.02616 -0.00333 52 5PY -0.00652 0.00032 -0.00253 -0.01074 0.00220 53 5PZ 0.00560 -0.00261 0.00068 0.01348 -0.00352 54 6PX -0.00318 0.01759 -0.00168 0.00914 -0.00403 55 6PY 0.00143 0.00443 0.00268 -0.00768 -0.00011 56 6PZ 0.00619 -0.00121 0.01212 0.00467 -0.00510 57 7D 0 0.00669 -0.00226 -0.01025 0.00006 0.00992 58 7D+1 0.01067 -0.01225 0.00864 -0.06685 0.06518 59 7D-1 -0.01333 0.00128 -0.00366 0.05204 -0.00985 60 7D+2 -0.00430 -0.00991 0.00492 0.00137 0.05995 61 7D-2 -0.00901 0.00026 -0.01468 0.07153 -0.00238 62 8D 0 0.00226 -0.00069 -0.00458 0.00046 0.00317 63 8D+1 0.00242 -0.00354 0.00035 -0.02223 0.02162 64 8D-1 -0.00431 -0.00060 0.00051 0.01693 -0.00323 65 8D+2 -0.00209 -0.00385 0.00154 0.00032 0.01979 66 8D-2 -0.00187 -0.00131 -0.00379 0.02368 -0.00079 67 4 Cu 1S -0.00162 0.00025 0.00122 -0.00139 -0.00004 68 2S 0.00258 0.00051 0.01080 -0.05396 0.00967 69 3S -0.01029 -0.02738 -0.01818 0.00657 0.00620 70 4PX -0.00084 0.00069 -0.00047 -0.00983 -0.00093 71 4PY -0.00064 0.00038 -0.00006 0.00541 -0.00067 72 4PZ 0.00053 -0.00031 0.00033 -0.00456 0.00176 73 5PX -0.00627 -0.00435 0.00019 0.00674 0.00478 74 5PY 0.00247 -0.00154 0.00007 -0.00846 0.00361 75 5PZ -0.00452 0.00026 -0.00165 0.00971 -0.00419 76 6PX -0.00527 0.00465 0.00079 -0.00051 0.00065 77 6PY 0.00292 0.00343 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0.00786 0.01304 0.00037 98 6PX -0.00488 0.00823 0.01933 -0.00417 0.00066 99 6PY 0.00219 -0.00010 -0.00571 0.00429 0.00209 100 6PZ 0.00371 -0.00193 -0.00399 0.00761 0.00009 101 7D 0 0.00291 -0.00094 -0.00428 0.01223 0.00035 102 7D+1 -0.00075 0.00000 0.00542 0.01129 -0.00146 103 7D-1 -0.00113 -0.00188 0.00101 0.00043 0.01247 104 7D+2 0.00159 0.00037 -0.00404 -0.01824 0.01120 105 7D-2 0.00027 -0.00158 0.00093 -0.01647 -0.00058 106 8D 0 0.00150 -0.00041 -0.00360 0.00389 0.00012 107 8D+1 -0.00183 0.00029 0.00345 0.00388 -0.00075 108 8D-1 0.00014 -0.00059 -0.00042 -0.00053 0.00409 109 8D+2 0.00061 -0.00030 -0.00167 -0.00569 0.00407 110 8D-2 -0.00031 -0.00071 0.00071 -0.00538 -0.00003 111 6 Cu 1S -0.00092 0.00101 0.00026 0.00266 -0.00193 112 2S 0.00466 -0.00922 -0.00390 -0.00934 0.01304 113 3S -0.01371 0.00003 0.00479 -0.02339 -0.01026 114 4PX -0.00041 0.00038 -0.00004 0.00248 -0.00381 115 4PY 0.00059 -0.00155 -0.00049 -0.00007 0.00912 116 4PZ 0.00113 -0.00053 0.00080 -0.00311 0.00237 117 5PX 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-0.00413 -0.00172 -0.00288 -0.03397 0.00799 157 3S 0.02398 -0.01951 -0.01059 -0.00481 0.00358 158 4PX -0.00011 0.00080 0.00050 -0.00115 -0.00128 159 4PY -0.00010 0.00023 -0.00014 0.00360 -0.00100 160 4PZ 0.00082 -0.00016 0.00059 -0.00173 -0.00110 161 5PX 0.00164 -0.00380 -0.00038 0.00818 0.00334 162 5PY 0.00063 0.00108 0.00011 -0.00879 0.00415 163 5PZ -0.00306 0.00156 -0.00185 0.01159 -0.00083 164 6PX -0.00450 0.01335 0.01150 -0.00705 0.00139 165 6PY -0.00251 0.01577 0.01086 -0.00964 0.00039 166 6PZ -0.00456 0.00685 0.00919 -0.00479 -0.00114 167 7D 0 -0.00048 0.00001 -0.00100 -0.00025 -0.00284 168 7D+1 0.00143 -0.00023 0.00077 0.00942 0.00321 169 7D-1 -0.00233 -0.00045 -0.00129 -0.00796 0.00139 170 7D+2 0.00070 0.00148 -0.00024 0.01263 -0.01788 171 7D-2 0.00079 0.00107 -0.00062 0.01190 -0.00413 172 8D 0 -0.00024 0.00032 -0.00025 -0.00009 -0.00100 173 8D+1 0.00063 0.00015 0.00020 0.00310 0.00113 174 8D-1 -0.00060 -0.00035 -0.00043 -0.00270 0.00043 175 8D+2 0.00004 0.00070 -0.00005 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-0.00269 0.02279 0.00149 -0.01141 113 3S 0.01143 -0.00663 0.01377 0.02249 -0.06674 114 4PX -0.00143 0.00696 0.00729 0.00575 0.00197 115 4PY 0.00419 -0.00199 -0.00560 -0.00597 -0.00161 116 4PZ 0.00099 -0.00081 -0.00501 0.00248 -0.00253 117 5PX -0.00084 0.00294 -0.00552 -0.00449 -0.01536 118 5PY -0.00337 -0.00137 0.01165 -0.00472 0.02052 119 5PZ 0.00600 0.00350 -0.00179 0.00273 0.00271 120 6PX 0.00017 -0.00217 -0.01094 0.00457 -0.02382 121 6PY -0.00152 0.00242 0.00855 -0.00512 0.01757 122 6PZ -0.00014 0.00185 0.00311 0.00666 0.01513 123 7D 0 -0.00223 0.01420 -0.01123 0.01208 0.00205 124 7D+1 -0.00219 0.01382 -0.02185 0.02217 -0.00373 125 7D-1 0.01389 0.00080 0.01947 -0.00327 0.01203 126 7D+2 0.00740 -0.02245 -0.00834 -0.02263 -0.00227 127 7D-2 -0.01907 0.00285 0.00014 -0.01164 0.00024 128 8D 0 -0.00067 0.00491 -0.00355 0.00371 0.00078 129 8D+1 -0.00053 0.00459 -0.00748 0.00765 0.00162 130 8D-1 0.00475 -0.00002 0.00618 -0.00088 0.00268 131 8D+2 0.00224 -0.00739 -0.00241 -0.00796 0.00062 132 8D-2 -0.00646 0.00129 0.00124 -0.00408 0.00082 133 7 Cu 1S -0.00057 0.00005 -0.00110 0.00009 0.00092 134 2S 0.00714 -0.00663 -0.05167 0.01846 0.00877 135 3S -0.01206 0.00040 -0.02956 0.00309 0.07616 136 4PX 0.00199 -0.00542 -0.00420 0.00065 0.00168 137 4PY -0.00076 0.00086 0.00322 0.00252 -0.00162 138 4PZ -0.00431 0.00084 0.00470 -0.00114 0.00116 139 5PX -0.00234 -0.00143 0.00242 0.00122 0.01339 140 5PY -0.00181 -0.00279 0.00035 -0.00102 0.00377 141 5PZ 0.00694 0.00438 0.00055 0.00011 -0.01142 142 6PX -0.00226 -0.00077 -0.00052 0.00056 0.01446 143 6PY 0.00048 -0.00188 0.00573 0.00260 -0.01177 144 6PZ 0.00208 0.00212 0.00261 0.00505 -0.01413 145 7D 0 -0.00449 -0.00593 -0.02280 0.03277 -0.00500 146 7D+1 0.00335 -0.01259 0.00423 -0.04505 -0.00306 147 7D-1 -0.00480 0.00292 -0.01637 0.04388 -0.00131 148 7D+2 -0.00380 -0.00338 -0.01501 -0.00415 0.00836 149 7D-2 -0.00038 0.00676 -0.02329 0.02006 0.00313 150 8D 0 -0.00140 -0.00202 -0.00797 0.01153 -0.00240 151 8D+1 0.00132 -0.00428 0.00142 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0.01572 -0.00340 113 3S 0.04374 0.03690 -0.10628 0.08981 -0.02264 114 4PX 0.00017 -0.00491 0.00565 0.00113 0.00120 115 4PY -0.00360 0.00476 -0.00191 -0.00415 -0.00106 116 4PZ -0.00282 0.00274 -0.00369 -0.00246 -0.00123 117 5PX -0.00922 0.01926 -0.02630 -0.02629 -0.00495 118 5PY -0.00312 -0.03886 0.03863 0.00174 0.00712 119 5PZ 0.01509 -0.02221 0.02282 0.00172 0.00084 120 6PX 0.01207 -0.00514 -0.02621 -0.02488 -0.00826 121 6PY -0.01514 -0.00772 0.03275 -0.00666 0.00613 122 6PZ 0.00798 0.02462 0.02160 0.01389 0.00501 123 7D 0 -0.00973 0.01123 0.00263 0.00072 0.00053 124 7D+1 0.00208 -0.00304 -0.00719 0.00078 0.00225 125 7D-1 0.00424 -0.00386 0.00211 0.01226 0.00178 126 7D+2 -0.01266 0.00834 0.00922 -0.01538 -0.00007 127 7D-2 -0.00136 0.01104 -0.00967 -0.00038 0.00163 128 8D 0 -0.00327 0.00019 0.00191 0.00107 0.00015 129 8D+1 0.00085 -0.00278 0.00087 0.00342 0.00175 130 8D-1 -0.00016 0.00244 -0.00391 0.00148 0.00012 131 8D+2 -0.00436 0.00017 0.00499 -0.00340 0.00048 132 8D-2 0.00128 -0.00137 0.00282 0.00560 0.00078 133 7 Cu 1S -0.00032 -0.00141 -0.00082 -0.00203 0.00016 134 2S 0.00265 -0.01896 -0.02937 -0.00365 0.00167 135 3S -0.04304 0.02154 0.03542 -0.04621 0.02546 136 4PX -0.00282 -0.00195 0.00047 0.00066 0.00063 137 4PY 0.00019 0.00075 0.00012 -0.00110 -0.00079 138 4PZ -0.00270 0.00013 -0.00033 0.00118 0.00041 139 5PX -0.01257 -0.01065 -0.00953 -0.01909 0.00488 140 5PY -0.01051 0.00838 0.01626 -0.00983 0.00092 141 5PZ 0.00795 0.00018 0.00081 0.00633 -0.00381 142 6PX 0.01266 0.03799 0.01701 0.02096 0.00527 143 6PY 0.00361 -0.01370 -0.02015 -0.00740 -0.00415 144 6PZ 0.01397 0.05418 0.01386 0.02040 -0.00451 145 7D 0 0.00268 0.00439 0.00279 -0.00271 -0.00070 146 7D+1 -0.00777 -0.00430 0.00825 0.00558 -0.00333 147 7D-1 -0.00167 0.00391 0.00119 0.00074 -0.00022 148 7D+2 -0.00898 -0.01285 -0.00281 0.00920 0.00268 149 7D-2 0.00552 -0.00014 -0.01111 -0.00132 0.00036 150 8D 0 0.00245 0.00292 0.00130 -0.00003 -0.00051 151 8D+1 -0.00177 -0.00086 0.00369 0.00339 -0.00170 152 8D-1 -0.00022 0.00142 0.00043 0.00077 -0.00020 153 8D+2 -0.00188 -0.00662 -0.00520 0.00131 0.00175 154 8D-2 0.00068 0.00104 -0.00134 -0.00142 -0.00011 155 8 Cu 1S -0.00031 -0.00040 0.00185 -0.00084 -0.00031 156 2S 0.00956 -0.02436 0.00666 0.01518 0.00192 157 3S -0.03113 0.03952 0.10508 0.01522 -0.02065 158 4PX -0.00025 0.00040 -0.00066 -0.00054 0.00043 159 4PY 0.00067 -0.00064 -0.00303 -0.00107 0.00019 160 4PZ -0.00151 0.00151 -0.00163 0.00024 0.00036 161 5PX -0.00746 -0.00103 0.01079 -0.00580 -0.00391 162 5PY 0.00382 -0.00716 -0.01496 -0.00105 0.00376 163 5PZ 0.00806 -0.00801 -0.01044 -0.00232 0.00089 164 6PX 0.00915 0.00555 -0.02634 -0.00719 -0.00436 165 6PY 0.00647 -0.01431 -0.03147 -0.01278 -0.01144 166 6PZ 0.00809 0.02493 -0.00439 0.01842 0.00469 167 7D 0 -0.00230 0.00086 -0.00001 0.00039 0.00121 168 7D+1 -0.00337 0.00419 -0.00071 -0.00611 -0.00136 169 7D-1 0.00239 -0.00320 0.00169 0.00187 -0.00076 170 7D+2 0.00414 -0.00382 -0.00252 0.00104 0.00024 171 7D-2 -0.00121 0.00399 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6PZ 0.00898 0.01582 0.00464 0.00919 -0.00302 79 7D 0 0.00068 0.00055 0.00391 -0.00098 0.00077 80 7D+1 -0.00070 0.00082 -0.00026 -0.00008 -0.00467 81 7D-1 -0.00083 0.00024 -0.00083 0.00053 -0.00126 82 7D+2 -0.00368 -0.00027 -0.00582 -0.00005 -0.00019 83 7D-2 0.00029 -0.00028 0.00375 0.00229 -0.00047 84 8D 0 0.00032 0.00017 0.00212 -0.00058 0.00060 85 8D+1 -0.00085 0.00044 0.00031 -0.00015 -0.00123 86 8D-1 -0.00023 0.00032 -0.00006 0.00028 -0.00029 87 8D+2 -0.00220 -0.00037 -0.00276 -0.00030 -0.00077 88 8D-2 0.00018 -0.00014 0.00164 0.00109 -0.00073 89 5 Cu 1S 0.00153 -0.00111 -0.00086 0.00039 0.00036 90 2S 0.01026 -0.00327 0.00135 -0.00043 0.00044 91 3S 0.04767 0.02481 0.00856 0.02580 -0.00539 92 4PX 0.00129 -0.00090 -0.00068 0.00040 -0.00125 93 4PY 0.00023 0.00042 -0.00014 -0.00095 -0.00040 94 4PZ -0.00297 0.00185 0.00055 -0.00048 -0.00123 95 5PX -0.00323 -0.00025 -0.00106 -0.00244 0.00045 96 5PY -0.00427 -0.00455 0.00395 0.00214 0.00000 97 5PZ -0.00376 -0.00860 -0.00201 -0.00373 -0.00023 98 6PX -0.00608 0.00220 -0.00228 0.00228 0.00011 99 6PY -0.00157 -0.00902 -0.00203 -0.00336 0.00261 100 6PZ -0.00470 0.00066 0.00213 -0.00155 0.00046 101 7D 0 0.00825 -0.00120 -0.00344 0.00138 0.00052 102 7D+1 0.00277 -0.00102 -0.00097 0.00087 0.00159 103 7D-1 -0.00132 0.00234 -0.00095 -0.00065 -0.00028 104 7D+2 0.00026 0.00183 0.00024 -0.00290 0.00131 105 7D-2 -0.00099 -0.00349 0.00116 0.00197 -0.00063 106 8D 0 0.00288 0.00043 -0.00092 0.00081 0.00034 107 8D+1 0.00196 -0.00072 0.00017 0.00046 0.00055 108 8D-1 -0.00015 0.00118 -0.00108 -0.00033 -0.00006 109 8D+2 -0.00065 0.00091 0.00043 -0.00112 0.00041 110 8D-2 -0.00026 -0.00108 0.00043 0.00053 -0.00026 111 6 Cu 1S 0.00152 -0.00104 -0.00046 0.00108 0.00044 112 2S -0.00020 0.00373 -0.00584 0.00678 -0.00171 113 3S 0.01405 0.01448 -0.03833 0.02908 -0.00761 114 4PX 0.00070 -0.00243 0.00190 0.00133 -0.00100 115 4PY -0.00224 0.00338 -0.00201 -0.00325 -0.00139 116 4PZ -0.00148 0.00136 -0.00162 -0.00169 -0.00090 117 5PX -0.00302 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0.00000 -0.00002 0.04832 190 4PY 0.00000 -0.00154 0.02920 0.00633 0.00000 191 4PZ 0.00000 -0.00100 0.02144 -0.01185 0.00001 192 5PX 0.00000 0.00000 0.00000 -0.00003 0.05188 193 5PY 0.00000 -0.00079 0.00924 0.00272 -0.00001 194 5PZ 0.00000 -0.00027 0.00499 -0.02629 0.00001 181 182 183 184 185 181 4PY 0.46465 182 4PZ 0.00000 0.51816 183 5PX 0.00000 0.00000 0.02502 184 5PY 0.00936 0.00000 0.00000 0.03029 185 5PZ 0.00000 0.03681 0.00000 0.00000 0.04732 186 10 O 1S -0.00171 -0.00127 0.00000 0.00074 0.00076 187 2S 0.02117 0.01580 0.00000 -0.00508 -0.00529 188 3S 0.01478 0.00840 0.00000 0.00056 -0.00330 189 4PX 0.00000 0.00001 0.00985 0.00001 0.00000 190 4PY 0.01466 0.09689 0.00000 0.00572 -0.00108 191 4PZ 0.09735 0.00407 0.00000 0.00087 0.00417 192 5PX 0.00000 0.00001 0.01091 0.00000 0.00000 193 5PY -0.00053 0.03996 0.00000 0.00769 -0.00043 194 5PZ 0.04069 -0.00010 0.00000 0.00294 0.00196 186 187 188 189 190 186 10 O 1S 2.11916 187 2S -0.06998 0.58950 188 3S -0.05004 0.45205 0.58781 189 4PX 0.00000 0.00000 0.00000 0.84225 190 4PY 0.00000 0.00000 0.00000 0.00000 0.82296 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.18834 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.14226 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.84992 192 5PX 0.00000 0.16808 193 5PY 0.00000 0.00000 0.10782 194 5PZ 0.15909 0.00000 0.00000 0.12972 Gross orbital populations: 1 1 1 Cu 1S 1.99817 2 2S 0.59681 3 3S -0.37445 4 4PX 1.99467 5 4PY 1.99501 6 4PZ 1.99489 7 5PX 0.60841 8 5PY 0.39200 9 5PZ 0.53031 10 6PX 0.67938 11 6PY -0.02716 12 6PZ 0.08274 13 7D 0 1.61441 14 7D+1 1.64690 15 7D-1 1.67103 16 7D+2 1.61850 17 7D-2 1.62525 18 8D 0 0.31294 19 8D+1 0.30807 20 8D-1 0.30395 21 8D+2 0.30889 22 8D-2 0.31033 23 2 Cu 1S 2.00421 24 2S 0.64789 25 3S 0.11948 26 4PX 1.99412 27 4PY 1.99460 28 4PZ 1.99464 29 5PX 0.06774 30 5PY 0.05990 31 5PZ 0.05550 32 6PX 0.02081 33 6PY 0.01476 34 6PZ 0.01156 35 7D 0 1.65861 36 7D+1 1.63656 37 7D-1 1.65380 38 7D+2 1.64728 39 7D-2 1.65579 40 8D 0 0.32303 41 8D+1 0.32209 42 8D-1 0.32152 43 8D+2 0.32284 44 8D-2 0.32131 45 3 Cu 1S 2.00485 46 2S 0.58669 47 3S 0.13375 48 4PX 1.99469 49 4PY 1.99472 50 4PZ 1.99395 51 5PX 0.16287 52 5PY 0.06216 53 5PZ 0.05463 54 6PX -0.05498 55 6PY 0.02264 56 6PZ 0.00970 57 7D 0 1.64152 58 7D+1 1.65313 59 7D-1 1.65460 60 7D+2 1.65540 61 7D-2 1.65792 62 8D 0 0.32412 63 8D+1 0.32282 64 8D-1 0.32252 65 8D+2 0.32241 66 8D-2 0.32283 67 4 Cu 1S 2.00485 68 2S 0.58668 69 3S 0.13366 70 4PX 1.99412 71 4PY 1.99484 72 4PZ 1.99440 73 5PX 0.06331 74 5PY 0.10604 75 5PZ 0.11029 76 6PX -0.02561 77 6PY 0.02021 78 6PZ -0.01724 79 7D 0 1.66019 80 7D+1 1.63777 81 7D-1 1.65150 82 7D+2 1.65226 83 7D-2 1.66085 84 8D 0 0.32326 85 8D+1 0.32445 86 8D-1 0.32243 87 8D+2 0.32251 88 8D-2 0.32204 89 5 Cu 1S 2.00451 90 2S 0.52016 91 3S 0.16774 92 4PX 1.99454 93 4PY 1.99461 94 4PZ 1.99395 95 5PX 0.05458 96 5PY 0.08722 97 5PZ 0.04475 98 6PX -0.02262 99 6PY -0.02129 100 6PZ 0.00571 101 7D 0 1.63985 102 7D+1 1.65469 103 7D-1 1.66360 104 7D+2 1.66327 105 7D-2 1.65652 106 8D 0 0.32491 107 8D+1 0.32435 108 8D-1 0.31915 109 8D+2 0.32191 110 8D-2 0.32341 111 6 Cu 1S 2.00447 112 2S 0.56794 113 3S 0.09202 114 4PX 1.99470 115 4PY 1.99401 116 4PZ 1.99458 117 5PX 0.10526 118 5PY 0.07644 119 5PZ 0.10415 120 6PX -0.01992 121 6PY 0.01335 122 6PZ -0.00201 123 7D 0 1.65360 124 7D+1 1.65716 125 7D-1 1.65650 126 7D+2 1.64148 127 7D-2 1.65336 128 8D 0 0.32238 129 8D+1 0.32272 130 8D-1 0.32027 131 8D+2 0.32306 132 8D-2 0.32378 133 7 Cu 1S 2.00421 134 2S 0.64792 135 3S 0.11945 136 4PX 1.99428 137 4PY 1.99440 138 4PZ 1.99469 139 5PX 0.06349 140 5PY 0.05276 141 5PZ 0.06689 142 6PX 0.01658 143 6PY 0.01653 144 6PZ 0.01402 145 7D 0 1.64883 146 7D+1 1.65821 147 7D-1 1.65651 148 7D+2 1.64411 149 7D-2 1.64438 150 8D 0 0.32245 151 8D+1 0.32282 152 8D-1 0.32133 153 8D+2 0.32227 154 8D-2 0.32190 155 8 Cu 1S 2.00447 156 2S 0.56796 157 3S 0.09192 158 4PX 1.99440 159 4PY 1.99438 160 4PZ 1.99452 161 5PX 0.09792 162 5PY 0.10518 163 5PZ 0.08269 164 6PX -0.02515 165 6PY 0.00132 166 6PZ 0.01527 167 7D 0 1.66095 168 7D+1 1.64815 169 7D-1 1.65883 170 7D+2 1.65667 171 7D-2 1.63749 172 8D 0 0.32119 173 8D+1 0.32389 174 8D-1 0.31978 175 8D+2 0.32285 176 8D-2 0.32449 177 9 C 1S 1.99864 178 2S 0.89027 179 3S 0.77616 180 4PX 0.52461 181 4PY 0.71357 182 4PZ 0.74909 183 5PX 0.11987 184 5PY 0.04714 185 5PZ 0.08182 186 10 O 1S 1.99926 187 2S 0.97761 188 3S 0.90759 189 4PX 1.09176 190 4PY 1.10516 191 4PZ 1.12595 192 5PX 0.41142 193 5PY 0.27384 194 5PZ 0.31930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 22.836917 -0.359790 -0.338836 -0.338862 -0.438656 -0.495894 2 Cu -0.359790 18.939704 0.090208 0.031321 0.094496 0.050044 3 Cu -0.338836 0.090208 18.795185 0.155291 -0.013797 0.079801 4 Cu -0.338862 0.031321 0.155291 18.795163 -0.013802 0.047695 5 Cu -0.438656 0.094496 -0.013797 -0.013802 18.885166 0.088792 6 Cu -0.495894 0.050044 0.079801 0.047695 0.088792 18.933446 7 Cu -0.359844 0.071889 0.031326 0.090172 0.094488 -0.018781 8 Cu -0.495881 -0.018765 0.047691 0.079797 0.088771 0.100225 9 C 0.138908 -0.047323 0.014613 0.014611 -0.055847 0.013073 10 O 0.043003 -0.003738 -0.018552 -0.018553 -0.014092 0.000900 7 8 9 10 1 Cu -0.359844 -0.495881 0.138908 0.043003 2 Cu 0.071889 -0.018765 -0.047323 -0.003738 3 Cu 0.031326 0.047691 0.014613 -0.018552 4 Cu 0.090172 0.079797 0.014611 -0.018553 5 Cu 0.094488 0.088771 -0.055847 -0.014092 6 Cu -0.018781 0.100225 0.013073 0.000900 7 Cu 18.939802 0.050047 -0.047314 -0.003747 8 Cu 0.050047 18.933323 0.013080 0.000899 9 C -0.047314 0.013080 5.492259 0.365116 10 O -0.003747 0.000899 0.365116 7.860674 Mulliken atomic charges: 1 1 Cu -1.191064 2 Cu 0.151955 3 Cu 0.157070 4 Cu 0.157168 5 Cu 0.284481 6 Cu 0.200698 7 Cu 0.151962 8 Cu 0.200814 9 C 0.098825 10 O -0.211909 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -1.191064 2 Cu 0.151955 3 Cu 0.157070 4 Cu 0.157168 5 Cu 0.284481 6 Cu 0.200698 7 Cu 0.151962 8 Cu 0.200814 9 C 0.098825 10 O -0.211909 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4242.3383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1509 Y= 1.5736 Z= 0.9145 Tot= 1.8263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.8952 YY= -125.5119 ZZ= -108.8171 XY= 2.9238 XZ= 0.7701 YZ= -2.2338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1795 YY= -10.4371 ZZ= 6.2576 XY= 2.9238 XZ= 0.7701 YZ= -2.2338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2422 YYY= 381.6112 ZZZ= -66.9946 XYY= 0.4061 XXY= 109.7108 XXZ= -22.9452 XZZ= 7.6522 YZZ= 102.9977 YYZ= -9.7650 XYZ= -6.8118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1538.4264 YYYY= -2355.0462 ZZZZ= -1466.1238 XXXY= -61.3472 XXXZ= 42.7728 YYYX= 17.6274 YYYZ= -32.2271 ZZZX= 37.7525 ZZZY= -9.1842 XXYY= -593.9613 XXZZ= -493.6066 YYZZ= -604.3753 XXYZ= 20.3619 YYXZ= 15.0594 ZZXY= -23.3762 N-N= 1.990735191418D+03 E-N=-8.094473658349D+03 KE= 1.133495177388D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.20450 29.12638 2 O -10.30851 15.97276 3 O -4.34366 2.68676 4 O -4.28820 2.68519 5 O -4.28800 2.68832 6 O -4.28718 2.68612 7 O -4.28220 2.68670 8 O -4.28220 2.68678 9 O -4.28160 2.68711 10 O -4.28158 2.68659 11 O -2.85367 5.08158 12 O -2.84821 5.08358 13 O -2.84788 5.08152 14 O -2.79839 5.07437 15 O -2.79711 5.09265 16 O -2.79689 5.08454 17 O -2.79545 5.08427 18 O -2.79500 5.09183 19 O -2.79440 5.08620 20 O -2.79429 5.08801 21 O -2.79418 5.08947 22 O -2.79413 5.09142 23 O -2.79174 5.08455 24 O -2.79174 5.08495 25 O -2.79104 5.08305 26 O -2.79094 5.08420 27 O -2.78987 5.08437 28 O -2.78981 5.08678 29 O -2.78895 5.08982 30 O -2.78869 5.09405 31 O -2.78780 5.08979 32 O -2.78780 5.08877 33 O -2.78742 5.08872 34 O -2.78741 5.08961 35 O -1.07349 2.72063 36 O -0.55677 2.30142 37 O -0.43274 2.15316 38 O -0.41739 1.99994 39 O -0.39574 2.23128 40 O -0.33739 5.71112 41 O -0.33204 8.19548 42 O -0.32996 8.57884 43 O -0.32950 8.47303 44 O -0.32830 8.49355 45 O -0.30160 6.24312 46 O -0.29084 8.39422 47 O -0.28587 8.53243 48 O -0.28349 7.64731 49 O -0.28084 8.23434 50 O -0.27789 8.67331 51 O -0.27666 8.62339 52 O -0.27601 8.88055 53 O -0.27533 8.68369 54 O -0.27465 8.93989 55 O -0.27388 8.80240 56 O -0.27069 8.86680 57 O -0.27041 9.06036 58 O -0.26900 8.94805 59 O -0.26838 9.14094 60 O -0.26751 9.16255 61 O -0.26630 9.12648 62 O -0.26622 9.15994 63 O -0.26480 9.15363 64 O -0.26425 9.01613 65 O -0.26342 9.23359 66 O -0.26225 9.26422 67 O -0.26115 9.32348 68 O -0.26077 9.14808 69 O -0.26025 9.39538 70 O -0.25894 9.41446 71 O -0.25777 9.44463 72 O -0.25718 9.35979 73 O -0.25657 9.51724 74 O -0.25599 9.31406 75 O -0.25455 9.48575 76 O -0.25361 9.32562 77 O -0.25288 9.48745 78 O -0.25206 9.49981 79 O -0.24943 9.51336 80 O -0.24656 7.34096 81 O -0.21276 2.32591 82 O -0.21061 2.38528 83 O -0.14231 1.14973 84 V -0.10760 1.33274 85 V -0.09693 1.46609 86 V -0.09531 1.21444 87 V -0.09092 0.88171 88 V -0.05882 1.09512 89 V -0.05178 0.99906 90 V -0.03417 0.62058 91 V -0.02684 0.47656 92 V -0.01278 0.44956 93 V -0.01255 0.66363 94 V 0.00051 0.49283 95 V 0.00058 0.42393 96 V 0.01380 0.44004 97 V 0.01941 0.46194 98 V 0.02218 0.34045 99 V 0.03134 0.36971 100 V 0.03237 0.35840 101 V 0.03308 0.42790 102 V 0.03735 0.35045 103 V 0.03762 0.33690 104 V 0.04230 0.28834 105 V 0.04487 0.30501 106 V 0.05528 0.42752 107 V 0.05542 0.32761 108 V 0.06495 0.42637 109 V 0.06645 0.44659 110 V 0.07094 0.30039 111 V 0.07120 0.25253 112 V 0.07742 0.24736 113 V 0.07879 0.40456 114 V 0.08297 0.34387 115 V 0.08561 0.38024 116 V 0.08566 0.25235 117 V 0.09872 0.45314 118 V 0.10089 0.62203 119 V 0.11247 0.41542 120 V 0.11474 0.60510 121 V 0.12591 0.63275 122 V 0.12888 0.71721 123 V 0.13632 0.86902 124 V 0.14028 0.54816 125 V 0.15376 0.82793 126 V 0.15510 0.69631 127 V 0.17660 0.89681 128 V 0.18730 0.87159 129 V 0.18839 1.18458 130 V 0.20267 1.19849 131 V 0.21898 1.35405 132 V 0.22311 1.08879 133 V 0.25907 1.38287 134 V 0.26568 1.29266 135 V 0.27670 1.54801 136 V 0.28080 1.44521 137 V 0.31754 1.34377 138 V 0.34106 2.35389 139 V 0.41475 1.83667 140 V 0.47133 1.75833 141 V 0.52832 2.99913 142 V 0.62299 4.18829 143 V 0.64892 3.97049 144 V 0.65682 4.27799 145 V 0.68095 4.15990 146 V 0.69805 3.87841 147 V 0.69906 4.44210 148 V 0.70462 3.68602 149 V 0.72208 3.30268 150 V 0.73347 3.77635 151 V 0.73391 4.32619 152 V 0.76921 4.42145 153 V 0.77567 3.73404 154 V 0.79544 4.23156 155 V 0.80263 3.98926 156 V 0.80442 4.34393 157 V 0.82237 4.26511 158 V 0.85531 4.28761 159 V 0.87243 4.29618 160 V 0.88060 4.40965 161 V 0.88275 4.26866 162 V 0.89648 4.36190 163 V 0.90797 4.14311 164 V 0.93863 4.29055 165 V 0.95338 4.27547 166 V 0.96458 4.25754 167 V 0.96599 4.14381 168 V 0.98655 4.39287 169 V 0.99815 4.12970 170 V 1.00367 4.31637 171 V 1.02945 4.27574 172 V 1.03286 4.40353 173 V 1.05577 4.21450 174 V 1.09614 4.40716 175 V 1.10793 4.41767 176 V 1.14610 4.53662 177 V 1.15607 4.56996 178 V 1.20301 4.38809 179 V 1.20363 4.28770 180 V 1.25063 4.35020 181 V 1.27397 3.96058 182 V 1.29089 4.67606 183 V 1.29435 4.56217 184 V 1.35062 4.78364 185 V 1.36977 4.76794 186 V 1.58916 1.23149 187 V 1.68934 2.24582 188 V 1.79512 1.72474 189 V 1.94583 3.67103 190 V 2.05064 1.61092 191 V 2.56960 1.46823 192 V 2.96940 1.35883 193 V 3.19147 1.38487 194 V 13.83048 3.20841 Total kinetic energy from orbitals= 1.133495177388D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 09:43:40 2008, MaxMem= 1258291200 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2768 LenP2D= 11303. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:43:46 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 09:43:47 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 09:44:26 2008, MaxMem= 1258291200 cpu: 101.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.93753768D-02 6.19109723D-01 3.59809276D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004334858 0.013772065 -0.001373023 2 29 -0.007820744 0.011999911 0.000416835 3 29 -0.005665030 -0.002931433 0.017492360 4 29 0.014724536 0.002723795 0.011101658 5 29 -0.007596186 0.009856648 -0.015378887 6 29 -0.007650183 -0.013712386 -0.001457479 7 29 -0.000007959 0.014126913 -0.002050521 8 29 0.011100202 -0.008522991 -0.007321939 9 6 0.003624691 -0.085627597 -0.064722303 10 8 0.003625529 0.058315075 0.063293301 ------------------------------------------------------------------- Cartesian Forces: Max 0.085627597 RMS 0.026556323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.004335( 1) 0.013772( 11) -0.001373( 21) 2 Cu -0.007821( 2) 0.012000( 12) 0.000417( 22) 3 Cu -0.005665( 3) -0.002931( 13) 0.017492( 23) 4 Cu 0.014725( 4) 0.002724( 14) 0.011102( 24) 5 Cu -0.007596( 5) 0.009857( 15) -0.015379( 25) 6 Cu -0.007650( 6) -0.013712( 16) -0.001457( 26) 7 Cu -0.000008( 7) 0.014127( 17) -0.002051( 27) 8 Cu 0.011100( 8) -0.008523( 18) -0.007322( 28) 9 C 0.003625( 9) -0.085628( 19) -0.064722( 29) 10 O 0.003626( 10) 0.058315( 20) 0.063293( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.085627597 RMS 0.026556323 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.733932D+00 2 -0.214844D-01 0.796394D+00 3 0.133142D-01 -0.397175D-02 0.762638D+00 4 -0.898445D-01 0.509777D-02 -0.118119D-01 0.125242D+00 5 -0.308320D-02 -0.843963D-01 0.284943D-03 -0.197727D-01 0.886882D-01 6 -0.192985D-02 -0.437254D-02 -0.843832D-01 0.147334D-01 -0.169012D-01 7 -0.871906D-01 0.204214D-02 0.548978D-02 -0.407830D-01 0.239951D-01 8 0.554222D-02 -0.109938D+00 -0.263680D-02 0.571369D-02 -0.336382D-01 9 0.169315D-02 0.215792D-02 -0.906259D-01 -0.680594D-02 0.165477D-01 10 -0.933242D-01 0.926960D-02 -0.304411D-02 -0.550265D-02 -0.215675D-02 11 0.323139D-02 -0.108092D+00 -0.482565D-02 0.810490D-02 0.144460D-01 12 -0.149952D-02 -0.153802D-02 -0.863385D-01 -0.130689D-02 -0.191990D-02 13 -0.904271D-01 0.993546D-02 0.220863D-02 0.461838D-02 0.282129D-03 14 -0.150177D-04 -0.104886D+00 -0.147175D-01 -0.674648D-03 -0.468337D-03 15 -0.662019D-02 0.169685D-01 -0.943776D-01 -0.137828D-02 -0.685078D-04 16 -0.907822D-01 0.251659D-02 -0.543361D-03 0.322796D-02 0.124822D-01 17 -0.849633D-02 -0.920520D-01 0.181283D-01 -0.103388D-02 -0.398621D-02 18 -0.173145D-01 -0.112632D-01 -0.856766D-01 -0.605209D-03 -0.238858D-02 19 -0.802236D-01 -0.592512D-02 0.816692D-02 -0.109458D-02 -0.921534D-02 20 0.484120D-02 -0.860065D-01 0.420505D-02 0.203677D-02 0.115283D-01 21 0.578784D-03 0.629848D-03 -0.923938D-01 0.253712D-02 0.313141D-02 22 -0.866545D-01 -0.457036D-02 -0.841735D-02 0.470130D-02 0.963671D-02 23 0.177945D-01 -0.870215D-01 0.803931D-02 0.644257D-03 0.108217D-01 24 0.184261D-01 0.128204D-02 -0.948347D-01 0.431597D-02 -0.388644D-02 25 -0.122936D+00 -0.186599D-02 -0.131712D-01 0.104676D-03 -0.114841D-01 26 0.337437D-02 -0.118896D+00 0.111210D-01 0.705014D-04 -0.280454D-02 27 -0.852157D-02 -0.556622D-02 -0.151394D+00 0.111358D-03 0.498574D-02 28 0.745026D-02 0.498426D-02 0.780842D-02 -0.669912D-03 -0.684067D-03 29 -0.170478D-02 -0.510702D-02 -0.156270D-01 -0.186661D-03 -0.190605D-03 30 0.187339D-02 0.567341D-02 0.173864D-01 0.210375D-03 0.214820D-03 6 7 8 9 10 6 0.943097D-01 7 -0.373808D-01 0.142480D+00 8 0.247649D-01 -0.750111D-02 0.124918D+00 9 -0.371594D-01 0.412933D-02 -0.395750D-01 0.146501D+00 10 -0.569311D-02 -0.490175D-01 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0.118616D-02 0.369013D-02 -0.730514D-02 0.138557D-01 0.181396D-01 28 0.172894D-02 0.184567D-02 0.912607D-03 0.810305D-03 -0.400638D-01 29 0.481743D-03 0.514269D-03 0.254284D-03 0.225779D-03 0.331493D-02 30 -0.542945D-03 -0.579604D-03 -0.286589D-03 -0.254463D-03 -0.613533D-02 26 27 28 29 30 26 0.533280D+00 27 0.328070D+00 0.486433D+00 28 -0.337411D-02 -0.120704D-01 0.311713D-01 29 -0.417855D+00 -0.327179D+00 -0.201200D-02 0.422850D+00 30 -0.348479D+00 -0.365948D+00 0.471484D-02 0.342932D+00 0.348420D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.733932D+00 2 -0.898445D-01 0.125242D+00 3 -0.871906D-01 -0.407830D-01 0.142480D+00 4 -0.933242D-01 -0.550265D-02 -0.490175D-01 0.151641D+00 5 -0.904271D-01 0.461838D-02 0.161090D-01 0.963960D-02 0.113225D+00 6 -0.907822D-01 0.322796D-02 -0.145279D-02 0.186180D-02 -0.100215D-01 7 -0.802236D-01 -0.109458D-02 0.895209D-02 -0.222171D-01 -0.295184D-02 8 -0.866545D-01 0.470130D-02 0.267405D-02 0.462005D-02 -0.376944D-01 9 -0.122936D+00 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-0.208714D-01 -0.648105D-02 0.810305D-03 29 0.758357D-03 0.196089D-02 0.369013D-02 0.181396D-01 -0.120704D-01 30 -0.405808D-03 -0.664442D-05 -0.579604D-03 -0.613533D-02 0.471484D-02 11 12 13 14 15 11 0.796394D+00 12 -0.843963D-01 0.886882D-01 13 -0.109938D+00 -0.336382D-01 0.124918D+00 14 -0.108092D+00 0.144460D-01 -0.254255D-01 0.124704D+00 15 -0.104886D+00 -0.468337D-03 0.205419D-01 0.221255D-01 0.124150D+00 16 -0.920520D-01 -0.398621D-02 0.170884D-02 0.686713D-02 -0.344350D-01 17 -0.860065D-01 0.115283D-01 0.804276D-02 -0.390872D-01 -0.276556D-03 18 -0.870215D-01 0.108217D-01 0.106505D-01 -0.275822D-02 -0.215578D-01 19 -0.118896D+00 -0.280454D-02 0.334856D-02 0.721746D-02 -0.531912D-02 20 -0.510702D-02 -0.190605D-03 -0.209370D-03 0.284561D-05 0.125240D-03 21 -0.397175D-02 0.284943D-03 -0.263680D-02 -0.482565D-02 -0.147175D-01 22 -0.437254D-02 -0.169012D-01 0.247649D-01 0.225835D-02 -0.165565D-02 23 0.215792D-02 0.165477D-01 -0.395750D-01 0.776053D-02 0.616738D-02 24 -0.153802D-02 -0.191990D-02 0.126119D-01 -0.354848D-01 0.133035D-02 25 0.169685D-01 -0.685078D-04 0.505272D-03 -0.777549D-03 -0.298833D-01 26 -0.112632D-01 -0.238858D-02 -0.130329D-01 -0.781060D-02 0.382690D-01 27 0.629848D-03 0.313141D-02 0.125912D-01 0.347853D-01 -0.844176D-02 28 0.128204D-02 -0.388644D-02 -0.103231D-01 -0.574000D-02 0.221873D-01 29 -0.556622D-02 0.498574D-02 0.148585D-01 0.983765D-02 -0.131147D-01 30 0.567341D-02 0.214820D-03 0.235969D-03 -0.320712D-05 -0.141151D-03 16 17 18 19 20 16 0.144659D+00 17 0.339947D-02 0.106837D+00 18 -0.230789D-01 -0.752701D-02 0.119066D+00 19 -0.307137D-02 0.294941D-02 0.115091D-02 0.533280D+00 20 -0.106644D-04 0.140237D-03 0.254284D-03 -0.417855D+00 0.422850D+00 21 0.181283D-01 0.420505D-02 0.803931D-02 0.111210D-01 -0.156270D-01 22 -0.764069D-03 -0.578761D-03 -0.404711D-02 0.172104D-02 -0.424976D-03 23 0.967139D-03 0.210785D-02 0.242939D-02 0.161150D-02 -0.174422D-03 24 0.103348D-03 0.243068D-01 0.133563D-03 0.496127D-04 0.407184D-03 25 0.123955D-01 -0.452634D-04 0.836193D-03 0.210217D-03 -0.141151D-03 26 -0.319762D-01 0.244574D-02 0.210894D-01 0.516787D-02 -0.500349D-03 27 -0.425163D-02 -0.335449D-01 -0.432786D-02 -0.105338D-02 0.481743D-03 28 0.807476D-02 0.315899D-02 -0.165611D-01 0.158179D-02 0.225779D-03 29 -0.268916D-02 -0.189744D-02 -0.730514D-02 0.328070D+00 -0.327179D+00 30 0.120192D-04 -0.158054D-03 -0.286589D-03 -0.348479D+00 0.342932D+00 21 22 23 24 25 21 0.762638D+00 22 -0.843832D-01 0.943097D-01 23 -0.906259D-01 -0.371594D-01 0.146501D+00 24 -0.863385D-01 0.136892D-01 -0.203215D-01 0.137554D+00 25 -0.943776D-01 -0.386432D-02 -0.107370D-02 0.381213D-02 0.126501D+00 26 -0.856766D-01 -0.417353D-03 -0.529646D-02 0.331196D-02 -0.241969D-01 27 -0.923938D-01 0.541039D-02 0.563765D-02 -0.502762D-01 0.351412D-02 28 -0.948347D-01 0.143256D-01 -0.128361D-02 -0.690224D-02 -0.940124D-02 29 -0.151394D+00 -0.238955D-02 0.342534D-02 0.593004D-02 -0.107286D-02 30 0.173864D-01 0.478967D-03 0.196581D-03 -0.458914D-03 0.159083D-03 26 27 28 29 30 26 0.111548D+00 27 0.168474D-01 0.108773D+00 28 -0.266584D-01 0.184447D-02 0.109309D+00 29 0.997483D-02 0.118616D-02 0.138557D-01 0.486433D+00 30 0.563915D-03 -0.542945D-03 -0.254463D-03 -0.365948D+00 0.348420D+00 Leave Link 716 at Wed Apr 9 09:44:26 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 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02664 0.02726 0.06010 0.07944 0.08229 Eigenvalues --- 0.09376 0.09570 0.10493 0.11151 0.11402 Eigenvalues --- 0.12361 0.14301 0.15638 0.17292 0.19041 Eigenvalues --- 0.20472 0.21546 0.23538 0.25450 0.31074 Eigenvalues --- 0.81935 0.84959 0.90598 1.52887 RFO step: Lambda=-2.74748834D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 TrRot= -0.002541 0.008810 -0.000251 1.837667 -0.000284 -1.837756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.04243 -0.00433 0.00000 -0.00563 -0.00832 -0.05076 Y1 -2.00101 0.01377 0.00000 0.00908 0.01780 -1.98320 Z1 0.34556 -0.00137 0.00000 -0.00976 -0.01056 0.33500 X2 4.44640 -0.00782 0.00000 -0.04413 -0.04702 4.39939 Y2 -2.86129 0.01200 0.00000 0.07411 0.08286 -2.77843 Z2 -1.24022 0.00042 0.00000 0.02244 0.02110 -1.21912 X3 1.09396 -0.00567 0.00000 -0.03341 -0.03631 1.05765 Y3 -0.60645 -0.00293 0.00000 0.02259 0.03241 -0.57403 Z3 -4.14530 0.01749 0.00000 0.08663 0.08614 -4.05917 X4 -3.89688 0.01472 0.00000 0.05900 0.05609 -3.84078 Y4 -1.99706 0.00272 0.00000 0.04832 0.05816 -1.93890 Z4 -2.57801 0.01110 0.00000 0.05764 0.05714 -2.52087 X5 1.36295 -0.00760 0.00000 -0.03147 -0.03380 1.32915 Y5 -1.83109 0.00986 0.00000 0.01120 0.01856 -1.81253 Z5 4.97159 -0.01538 0.00000 -0.09001 -0.09086 4.88072 X6 1.57757 -0.00765 0.00000 -0.02039 -0.02261 1.55495 Y6 2.42979 -0.01371 0.00000 -0.06840 -0.06011 2.36968 Z6 1.41691 -0.00146 0.00000 -0.04214 -0.04187 1.37505 X7 -3.62518 -0.00001 0.00000 0.00750 0.00461 -3.62057 Y7 -5.11031 0.01413 0.00000 0.08839 0.09717 -5.01315 Z7 1.29453 -0.00205 0.00000 0.00613 0.00478 1.29931 X8 -2.70404 0.01110 0.00000 0.02437 0.02214 -2.68191 Y8 1.23679 -0.00852 0.00000 -0.05595 -0.04764 1.18915 Z8 2.76148 -0.00732 0.00000 -0.05608 -0.05581 2.70568 X9 1.25158 0.00362 0.00000 0.02494 0.02199 1.27357 Y9 -5.51129 -0.08563 0.00000 -0.12672 -0.11838 -5.62968 Z9 1.35158 -0.06472 0.00000 -0.03422 -0.03611 1.31547 X10 1.24587 0.00363 0.00000 0.04645 0.04324 1.28911 Y10 -7.31159 0.05832 0.00000 -0.08959 -0.08084 -7.39243 Z10 -0.26397 0.06329 0.00000 0.06842 0.06604 -0.19793 Item Value Threshold Converged? Maximum Force 0.085628 0.000450 NO RMS Force 0.026556 0.000300 NO Maximum Displacement 0.118381 0.001800 NO RMS Displacement 0.054513 0.001200 NO Predicted change in Energy=-1.450419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:44:26 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 -0.026859 -1.049466 0.177274 2 29 0 2.328055 -1.470280 -0.645128 3 29 0 0.559685 -0.303764 -2.148019 4 29 0 -2.032454 -1.026022 -1.333990 5 29 0 0.703354 -0.959149 2.582768 6 29 0 0.822846 1.253982 0.727643 7 29 0 -1.915922 -2.652843 0.687564 8 29 0 -1.419203 0.629269 1.431782 9 6 0 0.673944 -2.979096 0.696119 10 8 0 0.682165 -3.911906 -0.104739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.529635 0.000000 3 Cu 2.511393 2.597417 0.000000 4 Cu 2.511350 4.436884 2.811314 0.000000 5 Cu 2.515506 3.649688 4.778129 4.778086 0.000000 6 Cu 2.516104 3.401729 3.281046 4.195412 2.890279 7 Cu 2.529777 4.602811 4.437041 2.597461 3.649796 8 Cu 2.516061 4.771122 4.195417 3.281091 2.890171 9 C 2.117497 2.609895 3.906351 3.906460 2.764145 10 O 2.962399 2.993746 4.148335 4.148318 3.992733 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.771345 0.000000 8 Cu 2.431637 3.401889 0.000000 9 C 4.235813 2.610349 4.235890 0.000000 10 O 5.234410 2.993834 5.234397 1.229461 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): 0.2712199 0.2661420 0.2332027 Leave Link 202 at Wed Apr 9 09:44:27 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 2016.0298103539 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 09:44:27 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= 2768 LenP2D= 11359. 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= 106244 NUsed= 110611 NTot= 110643 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:44:31 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 09:44:31 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= -1446.58398016536 Leave Link 401 at Wed Apr 9 09:44:34 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. 110610 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031733. IEnd= 1081769 IEndB= 1081769 NGot=1258291200 MDV=1012632438 LenX=1012632438 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= -1682.61940451842 DIIS: error= 7.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.61940451842 IErMin= 1 ErrMin= 7.02D-03 ErrMax= 7.02D-03 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.34D-03 MaxDP=1.64D-01 OVMax= 2.80D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.62227146991 Delta-E= -0.002866951487 Rises=F Damp=F DIIS: error= 3.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.62227146991 IErMin= 2 ErrMin= 3.05D-03 ErrMax= 3.05D-03 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: 0.399D+00 0.601D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.387D+00 0.613D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.84D-04 MaxDP=2.65D-02 DE=-2.87D-03 OVMax= 2.25D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.62105788296 Delta-E= 0.001213586943 Rises=F Damp=F DIIS: error= 4.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.62227146991 IErMin= 2 ErrMin= 3.05D-03 ErrMax= 4.45D-03 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 1.91D-03 IDIUse=3 WtCom= 1.30D-01 WtEn= 8.70D-01 Coeff-Com: 0.118D-01 0.568D+00 0.420D+00 Coeff-En: 0.000D+00 0.606D+00 0.394D+00 Coeff: 0.153D-02 0.601D+00 0.397D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=1.41D-02 DE= 1.21D-03 OVMax= 1.87D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.62349733124 Delta-E= -0.002439448278 Rises=F Damp=F DIIS: error= 7.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.62349733124 IErMin= 4 ErrMin= 7.16D-04 ErrMax= 7.16D-04 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03 EnCoef did 5 forward-backward iterations Coeff-Com: 0.255D-03 0.381D+00 0.285D+00 0.334D+00 Coeff-En: 0.000D+00 0.187D-01 0.200D-01 0.961D+00 Coeff: 0.253D-03 0.378D+00 0.283D+00 0.339D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=1.68D-02 DE=-2.44D-03 OVMax= 1.23D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.62372714972 Delta-E= -0.000229818480 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.62372714972 IErMin= 5 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: -0.508D-02 0.205D+00 0.165D+00 0.257D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.425D-01 0.958D+00 Coeff: -0.506D-02 0.205D+00 0.164D+00 0.256D+00 0.380D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=2.06D-03 DE=-2.30D-04 OVMax= 1.70D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.62375164266 Delta-E= -0.000024492937 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.62375164266 IErMin= 6 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.436D-02 0.561D-01 0.525D-01 0.121D+00 0.254D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.442D-02 0.996D+00 Coeff: -0.436D-02 0.560D-01 0.525D-01 0.121D+00 0.253D+00 0.521D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.05D-03 DE=-2.45D-05 OVMax= 8.95D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.62375358672 Delta-E= -0.000001944057 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.62375358672 IErMin= 7 ErrMin= 6.23D-05 ErrMax= 6.23D-05 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03-0.652D-02-0.302D-02 0.338D-01 0.642D-01 0.367D+00 Coeff-Com: 0.546D+00 Coeff: -0.938D-03-0.652D-02-0.302D-02 0.338D-01 0.642D-01 0.367D+00 Coeff: 0.546D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.31D-03 DE=-1.94D-06 OVMax= 1.55D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.62375481894 Delta-E= -0.000001232221 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.62375481894 IErMin= 8 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03-0.974D-02-0.946D-02 0.105D-01 0.229D-02 0.133D+00 Coeff-Com: 0.394D+00 0.479D+00 Coeff: -0.189D-03-0.974D-02-0.946D-02 0.105D-01 0.229D-02 0.133D+00 Coeff: 0.394D+00 0.479D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=2.39D-04 DE=-1.23D-06 OVMax= 3.07D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.62375511883 Delta-E= -0.000000299895 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.62375511883 IErMin= 9 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.643D-02-0.797D-02-0.164D-02-0.246D-01-0.271D-01 Coeff-Com: 0.171D+00 0.338D+00 0.558D+00 Coeff: 0.292D-03-0.643D-02-0.797D-02-0.164D-02-0.246D-01-0.271D-01 Coeff: 0.171D+00 0.338D+00 0.558D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.13D-04 DE=-3.00D-07 OVMax= 2.63D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.62375517383 Delta-E= -0.000000055004 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.62375517383 IErMin=10 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.220D-02-0.324D-02-0.141D-02-0.154D-01-0.269D-01 Coeff-Com: 0.513D-01 0.960D-01 0.343D+00 0.559D+00 Coeff: 0.202D-03-0.220D-02-0.324D-02-0.141D-02-0.154D-01-0.269D-01 Coeff: 0.513D-01 0.960D-01 0.343D+00 0.559D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=4.03D-05 DE=-5.50D-08 OVMax= 1.65D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.62375518471 Delta-E= -0.000000010874 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.62375518471 IErMin=11 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-04 0.297D-03-0.524D-04-0.551D-03-0.502D-02-0.143D-01 Coeff-Com: -0.139D-01-0.413D-01 0.921D-01 0.328D+00 0.654D+00 Coeff: 0.510D-04 0.297D-03-0.524D-04-0.551D-03-0.502D-02-0.143D-01 Coeff: -0.139D-01-0.413D-01 0.921D-01 0.328D+00 0.654D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.75D-05 DE=-1.09D-08 OVMax= 8.49D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.62375518741 Delta-E= -0.000000002697 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.62375518741 IErMin=11 ErrMin= 1.37D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-05 0.805D-03 0.741D-03-0.230D-03-0.103D-02-0.673D-02 Coeff-Com: -0.253D-01-0.625D-01-0.538D-02 0.140D+00 0.555D+00 0.404D+00 Coeff: -0.779D-05 0.805D-03 0.741D-03-0.230D-03-0.103D-02-0.673D-02 Coeff: -0.253D-01-0.625D-01-0.538D-02 0.140D+00 0.555D+00 0.404D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.13D-05 DE=-2.70D-09 OVMax= 6.22D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.62375518830 Delta-E= -0.000000000894 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.62375518830 IErMin=13 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 6.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.349D-03 0.434D-03 0.110D-03 0.904D-03 0.100D-02 Coeff-Com: -0.102D-01-0.292D-01-0.254D-01 0.647D-02 0.146D+00 0.244D+00 Coeff-Com: 0.665D+00 Coeff: -0.132D-04 0.349D-03 0.434D-03 0.110D-03 0.904D-03 0.100D-02 Coeff: -0.102D-01-0.292D-01-0.254D-01 0.647D-02 0.146D+00 0.244D+00 Coeff: 0.665D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=4.07D-06 DE=-8.94D-10 OVMax= 1.86D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.62375518836 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.62375518836 IErMin=14 ErrMin= 5.00D-07 ErrMax= 5.00D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-05 0.891D-04 0.143D-03 0.137D-03 0.717D-03 0.162D-02 Coeff-Com: -0.131D-02-0.663D-02-0.155D-01-0.275D-01 0.942D-02 0.876D-01 Coeff-Com: 0.555D+00 0.396D+00 Coeff: -0.806D-05 0.891D-04 0.143D-03 0.137D-03 0.717D-03 0.162D-02 Coeff: -0.131D-02-0.663D-02-0.155D-01-0.275D-01 0.942D-02 0.876D-01 Coeff: 0.555D+00 0.396D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=3.01D-06 DE=-6.18D-11 OVMax= 1.39D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.62375518847 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.62375518847 IErMin=15 ErrMin= 9.36D-08 ErrMax= 9.36D-08 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-05-0.721D-05 0.974D-05 0.811D-04 0.304D-03 0.965D-03 Coeff-Com: 0.100D-02 0.376D-03-0.535D-02-0.164D-01-0.227D-01 0.895D-02 Coeff-Com: 0.248D+00 0.260D+00 0.525D+00 Coeff: -0.254D-05-0.721D-05 0.974D-05 0.811D-04 0.304D-03 0.965D-03 Coeff: 0.100D-02 0.376D-03-0.535D-02-0.164D-01-0.227D-01 0.895D-02 Coeff: 0.248D+00 0.260D+00 0.525D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=2.17D-06 DE=-1.13D-10 OVMax= 3.39D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.62375518848 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.62375518848 IErMin=15 ErrMin= 9.36D-08 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-07-0.219D-04-0.260D-04 0.269D-04 0.390D-04 0.240D-03 Coeff-Com: 0.880D-03 0.160D-02-0.926D-03-0.727D-02-0.191D-01-0.777D-02 Coeff-Com: 0.218D-01 0.954D-01 0.382D+00 0.533D+00 Coeff: -0.269D-07-0.219D-04-0.260D-04 0.269D-04 0.390D-04 0.240D-03 Coeff: 0.880D-03 0.160D-02-0.926D-03-0.727D-02-0.191D-01-0.777D-02 Coeff: 0.218D-01 0.954D-01 0.382D+00 0.533D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.82D-07 DE=-1.82D-12 OVMax= 1.56D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.62375518848 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.62375518848 IErMin=17 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-06-0.126D-04-0.183D-04 0.659D-05-0.117D-04 0.212D-04 Coeff-Com: 0.431D-03 0.102D-02 0.408D-04-0.323D-02-0.113D-01-0.751D-02 Coeff-Com: -0.158D-01 0.371D-01 0.190D+00 0.349D+00 0.460D+00 Coeff: 0.247D-06-0.126D-04-0.183D-04 0.659D-05-0.117D-04 0.212D-04 Coeff: 0.431D-03 0.102D-02 0.408D-04-0.323D-02-0.113D-01-0.751D-02 Coeff: -0.158D-01 0.371D-01 0.190D+00 0.349D+00 0.460D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.21D-09 MaxDP=1.36D-07 DE=-4.55D-13 OVMax= 3.81D-07 SCF Done: E(RB+HF-LYP) = -1682.62375519 A.U. after 17 cycles Convg = 0.7207D-08 -V/T = 2.4845 S**2 = 0.0000 KE= 1.133446560877D+03 PE=-8.144855068083D+03 EE= 3.312754941663D+03 Leave Link 502 at Wed Apr 9 09:45:26 2008, MaxMem= 1258291200 cpu: 160.3 (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= 2768 LenP2D= 11359. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:45:33 2008, MaxMem= 1258291200 cpu: 22.4 (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 09:45:33 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 09:46:00 2008, MaxMem= 1258291200 cpu: 102.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.25640431D-02 4.78724877D-01 3.20200624D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002419919 0.008242611 -0.000245368 2 29 -0.005533018 0.011703182 0.000408255 3 29 -0.005263272 -0.001943022 0.015140597 4 29 0.012696473 0.003035677 0.009508427 5 29 -0.006851547 0.009792243 -0.013087726 6 29 -0.005304777 -0.011622099 -0.002111890 7 29 -0.001454016 0.012814526 -0.000875780 8 29 0.008123270 -0.007910322 -0.006277428 9 6 0.003152198 -0.051612301 -0.035893868 10 8 0.002854609 0.027499504 0.033434781 ------------------------------------------------------------------- Cartesian Forces: Max 0.051612301 RMS 0.015731486 Leave Link 716 at Wed Apr 9 09:46:00 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= 1.35D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.772 Quartic linear search produced a step of 1.42095. 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 -0.05076 -0.00242 -0.01183 0.00000 -0.01183 -0.06258 Y1 -1.98320 0.00824 0.02530 0.00000 0.02530 -1.95791 Z1 0.33500 -0.00025 -0.01500 0.00000 -0.01500 0.32000 X2 4.39939 -0.00553 -0.06681 0.00000 -0.06681 4.33258 Y2 -2.77843 0.01170 0.11774 0.00000 0.11774 -2.66068 Z2 -1.21912 0.00041 0.02998 0.00000 0.02998 -1.18913 X3 1.05765 -0.00526 -0.05159 0.00000 -0.05159 1.00606 Y3 -0.57403 -0.00194 0.04606 0.00000 0.04606 -0.52797 Z3 -4.05917 0.01514 0.12240 0.00000 0.12240 -3.93677 X4 -3.84078 0.01270 0.07971 0.00000 0.07971 -3.76108 Y4 -1.93890 0.00304 0.08265 0.00000 0.08265 -1.85625 Z4 -2.52087 0.00951 0.08119 0.00000 0.08119 -2.43968 X5 1.32915 -0.00685 -0.04803 0.00000 -0.04803 1.28111 Y5 -1.81253 0.00979 0.02637 0.00000 0.02637 -1.78616 Z5 4.88072 -0.01309 -0.12911 0.00000 -0.12911 4.75161 X6 1.55495 -0.00530 -0.03213 0.00000 -0.03213 1.52282 Y6 2.36968 -0.01162 -0.08541 0.00000 -0.08541 2.28427 Z6 1.37505 -0.00211 -0.05949 0.00000 -0.05949 1.31556 X7 -3.62057 -0.00145 0.00655 0.00000 0.00655 -3.61402 Y7 -5.01315 0.01281 0.13807 0.00000 0.13807 -4.87508 Z7 1.29931 -0.00088 0.00679 0.00000 0.00679 1.30609 X8 -2.68191 0.00812 0.03146 0.00000 0.03146 -2.65045 Y8 1.18915 -0.00791 -0.06769 0.00000 -0.06769 1.12145 Z8 2.70568 -0.00628 -0.07930 0.00000 -0.07930 2.62638 X9 1.27357 0.00315 0.03124 0.00000 0.03124 1.30481 Y9 -5.62968 -0.05161 -0.16821 0.00000 -0.16821 -5.79789 Z9 1.31547 -0.03589 -0.05130 0.00000 -0.05130 1.26417 X10 1.28911 0.00285 0.06144 0.00000 0.06144 1.35054 Y10 -7.39243 0.02750 -0.11487 0.00000 -0.11487 -7.50730 Z10 -0.19793 0.03343 0.09385 0.00000 0.09385 -0.10408 Item Value Threshold Converged? Maximum Force 0.051612 0.000450 NO RMS Force 0.015731 0.000300 NO Maximum Displacement 0.168214 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-1.750872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:46:01 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 -0.033118 -1.036080 0.169336 2 29 0 2.292703 -1.407972 -0.629263 3 29 0 0.532384 -0.279391 -2.083251 4 29 0 -1.990275 -0.982287 -1.291025 5 29 0 0.677936 -0.945195 2.514446 6 29 0 0.805842 1.208784 0.696163 7 29 0 -1.912458 -2.579781 0.691155 8 29 0 -1.402556 0.593448 1.389820 9 6 0 0.690477 -3.068111 0.668969 10 8 0 0.714676 -3.972690 -0.055078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.487069 0.000000 3 Cu 2.442646 2.546860 0.000000 4 Cu 2.442542 4.354657 2.735964 0.000000 5 Cu 2.452223 3.564343 4.647934 4.647831 0.000000 6 Cu 2.453735 3.288605 3.164583 4.070378 2.821725 7 Cu 2.487412 4.560703 4.355040 2.546974 3.564604 8 Cu 2.453630 4.662329 4.070388 3.164693 2.821463 9 C 2.214130 2.647375 3.921310 3.921565 2.812955 10 O 3.038624 3.065557 4.217484 4.217444 3.971087 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.662874 0.000000 8 Cu 2.395166 3.288998 0.000000 9 C 4.278537 2.648439 4.278718 0.000000 10 O 5.236444 3.065761 5.236412 1.158919 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): 0.2842536 0.2730327 0.2443871 Leave Link 202 at Wed Apr 9 09:46:01 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 2053.5665147221 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 09:46:01 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= 2768 LenP2D= 11468. 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= 106244 NUsed= 110611 NTot= 110643 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:46:05 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 09:46:05 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= -1466.97046331908 Leave Link 401 at Wed Apr 9 09:46:08 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. 110610 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031733. IEnd= 1081769 IEndB= 1081769 NGot=1258291200 MDV=1012632438 LenX=1012632438 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= -1682.62977813245 DIIS: error= 1.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.62977813245 IErMin= 1 ErrMin= 1.21D-02 ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 7.51D-03 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.11D-02 MaxDP=4.45D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.52867605165 Delta-E= 3.101102080802 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.25D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.62977813245 IErMin= 1 ErrMin= 1.21D-02 ErrMax= 1.25D-01 EMaxC= 1.00D+00 BMatC= 3.96D+00 BMatP= 7.51D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.286D-02 Coeff: 0.100D+01-0.286D-02 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.97D-03 MaxDP=3.16D-01 DE= 3.10D+00 OVMax= 3.81D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.63656632913 Delta-E= -3.107890277484 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.63656632913 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 3.55D-03 EMaxC= 1.00D+00 BMatC= 3.15D-03 BMatP= 7.51D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D+00 0.600D-02 0.678D+00 Coeff: 0.316D+00 0.600D-02 0.678D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.67D-04 MaxDP=3.89D-02 DE=-3.11D+00 OVMax= 3.58D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.63472095583 Delta-E= 0.001845373306 Rises=F Damp=F DIIS: error= 6.18D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.63656632913 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 6.18D-03 EMaxC= 1.00D+00 BMatC= 5.39D-03 BMatP= 3.15D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01 0.725D-02 0.576D+00 0.400D+00 Coeff: 0.173D-01 0.725D-02 0.576D+00 0.400D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=2.07D-02 DE= 1.85D-03 OVMax= 2.13D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.63881748509 Delta-E= -0.004096529264 Rises=F Damp=F DIIS: error= 8.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63881748509 IErMin= 5 ErrMin= 8.39D-04 ErrMax= 8.39D-04 EMaxC= 1.00D+00 BMatC= 2.02D-04 BMatP= 3.15D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02 0.510D-02 0.311D+00 0.259D+00 0.423D+00 Coeff: 0.153D-02 0.510D-02 0.311D+00 0.259D+00 0.423D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.68D-04 MaxDP=2.55D-02 DE=-4.10D-03 OVMax= 1.20D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.63902891774 Delta-E= -0.000211432652 Rises=F Damp=F DIIS: error= 5.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63902891774 IErMin= 6 ErrMin= 5.04D-04 ErrMax= 5.04D-04 EMaxC= 1.00D+00 BMatC= 6.52D-05 BMatP= 2.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.315D-02 0.164D+00 0.152D+00 0.345D+00 0.339D+00 Coeff: -0.294D-02 0.315D-02 0.164D+00 0.152D+00 0.345D+00 0.339D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=6.56D-03 DE=-2.11D-04 OVMax= 3.36D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.63907945837 Delta-E= -0.000050540632 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63907945837 IErMin= 7 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D+00 BMatC= 5.23D-06 BMatP= 6.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.638D-03 0.819D-02 0.223D-01 0.129D+00 0.220D+00 Coeff-Com: 0.623D+00 Coeff: -0.228D-02 0.638D-03 0.819D-02 0.223D-01 0.129D+00 0.220D+00 Coeff: 0.623D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=4.19D-04 DE=-5.05D-05 OVMax= 1.66D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.63908405929 Delta-E= -0.000004600915 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63908405929 IErMin= 8 ErrMin= 6.21D-05 ErrMax= 6.21D-05 EMaxC= 1.00D+00 BMatC= 8.89D-07 BMatP= 5.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03 0.680D-04-0.110D-01-0.422D-02 0.374D-01 0.925D-01 Coeff-Com: 0.377D+00 0.509D+00 Coeff: -0.540D-03 0.680D-04-0.110D-01-0.422D-02 0.374D-01 0.925D-01 Coeff: 0.377D+00 0.509D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.30D-03 DE=-4.60D-06 OVMax= 9.27D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.63908465192 Delta-E= -0.000000592633 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63908465192 IErMin= 9 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D+00 BMatC= 2.41D-07 BMatP= 8.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-04-0.528D-04-0.743D-02-0.730D-02-0.967D-03 0.169D-01 Coeff-Com: 0.107D+00 0.383D+00 0.509D+00 Coeff: 0.468D-04-0.528D-04-0.743D-02-0.730D-02-0.967D-03 0.169D-01 Coeff: 0.107D+00 0.383D+00 0.509D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=9.47D-04 DE=-5.93D-07 OVMax= 6.24D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.63908495266 Delta-E= -0.000000300734 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63908495266 IErMin=10 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D+00 BMatC= 2.69D-08 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.478D-04-0.330D-02-0.468D-02-0.749D-02-0.489D-02 Coeff-Com: 0.182D-01 0.178D+00 0.348D+00 0.476D+00 Coeff: 0.104D-03-0.478D-04-0.330D-02-0.468D-02-0.749D-02-0.489D-02 Coeff: 0.182D-01 0.178D+00 0.348D+00 0.476D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=9.44D-05 DE=-3.01D-07 OVMax= 2.02D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.63908500448 Delta-E= -0.000000051826 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63908500448 IErMin=11 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D+00 BMatC= 3.25D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-04-0.185D-04-0.803D-03-0.153D-02-0.339D-02-0.572D-02 Coeff-Com: -0.311D-02 0.437D-01 0.110D+00 0.252D+00 0.608D+00 Coeff: 0.744D-04-0.185D-04-0.803D-03-0.153D-02-0.339D-02-0.572D-02 Coeff: -0.311D-02 0.437D-01 0.110D+00 0.252D+00 0.608D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=5.05D-05 DE=-5.18D-08 OVMax= 2.37D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.63908501204 Delta-E= -0.000000007556 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63908501204 IErMin=11 ErrMin= 3.35D-06 ErrMax= 3.86D-06 EMaxC= 1.00D+00 BMatC= 3.96D-09 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-04-0.582D-05 0.445D-03-0.507D-04-0.183D-02-0.612D-02 Coeff-Com: -0.146D-01-0.197D-01-0.783D-03 0.114D+00 0.534D+00 0.395D+00 Coeff: 0.277D-04-0.582D-05 0.445D-03-0.507D-04-0.183D-02-0.612D-02 Coeff: -0.146D-01-0.197D-01-0.783D-03 0.114D+00 0.534D+00 0.395D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.71D-07 MaxDP=2.30D-05 DE=-7.56D-09 OVMax= 5.47D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.63908501846 Delta-E= -0.000000006425 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63908501846 IErMin=13 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D+00 BMatC= 4.45D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-05 0.137D-06 0.615D-03 0.405D-03-0.539D-03-0.356D-02 Coeff-Com: -0.117D-01-0.253D-01-0.349D-01-0.346D-02 0.261D+00 0.270D+00 Coeff-Com: 0.547D+00 Coeff: -0.447D-05 0.137D-06 0.615D-03 0.405D-03-0.539D-03-0.356D-02 Coeff: -0.117D-01-0.253D-01-0.349D-01-0.346D-02 0.261D+00 0.270D+00 Coeff: 0.547D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.30D-05 DE=-6.43D-09 OVMax= 5.96D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.63908501924 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63908501924 IErMin=14 ErrMin= 7.76D-07 ErrMax= 7.76D-07 EMaxC= 1.00D+00 BMatC= 1.16D-10 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-05 0.139D-05 0.198D-03 0.205D-03 0.995D-04-0.651D-03 Coeff-Com: -0.313D-02-0.965D-02-0.172D-01-0.268D-01 0.728D-01 0.610D-01 Coeff-Com: 0.377D+00 0.546D+00 Coeff: -0.276D-05 0.139D-05 0.198D-03 0.205D-03 0.995D-04-0.651D-03 Coeff: -0.313D-02-0.965D-02-0.172D-01-0.268D-01 0.728D-01 0.610D-01 Coeff: 0.377D+00 0.546D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.70D-06 DE=-7.79D-10 OVMax= 1.35D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63908501944 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63908501944 IErMin=15 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D+00 BMatC= 3.58D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-06 0.105D-05-0.804D-05 0.487D-04 0.196D-03 0.430D-03 Coeff-Com: 0.761D-03-0.528D-03-0.372D-02-0.239D-01-0.994D-03-0.232D-01 Coeff-Com: 0.158D+00 0.445D+00 0.448D+00 Coeff: -0.886D-06 0.105D-05-0.804D-05 0.487D-04 0.196D-03 0.430D-03 Coeff: 0.761D-03-0.528D-03-0.372D-02-0.239D-01-0.994D-03-0.232D-01 Coeff: 0.158D+00 0.445D+00 0.448D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=7.11D-06 DE=-1.96D-10 OVMax= 9.99D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.63908501950 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63908501950 IErMin=16 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D+00 BMatC= 5.32D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-06 0.399D-06-0.288D-04-0.577D-05 0.813D-04 0.302D-03 Coeff-Com: 0.767D-03 0.141D-02 0.652D-03-0.117D-01-0.108D-01-0.278D-01 Coeff-Com: 0.286D-01 0.178D+00 0.306D+00 0.535D+00 Coeff: -0.136D-06 0.399D-06-0.288D-04-0.577D-05 0.813D-04 0.302D-03 Coeff: 0.767D-03 0.141D-02 0.652D-03-0.117D-01-0.108D-01-0.278D-01 Coeff: 0.286D-01 0.178D+00 0.306D+00 0.535D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=6.97D-07 DE=-6.41D-11 OVMax= 4.31D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.63908501951 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63908501951 IErMin=17 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D+00 BMatC= 1.35D-12 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-06 0.487D-07-0.201D-04-0.158D-04 0.265D-04 0.121D-03 Coeff-Com: 0.449D-03 0.112D-02 0.890D-03-0.345D-02-0.985D-02-0.187D-01 Coeff-Com: -0.168D-01 0.120D-03 0.124D+00 0.330D+00 0.592D+00 Coeff: 0.188D-06 0.487D-07-0.201D-04-0.158D-04 0.265D-04 0.121D-03 Coeff: 0.449D-03 0.112D-02 0.890D-03-0.345D-02-0.985D-02-0.187D-01 Coeff: -0.168D-01 0.120D-03 0.124D+00 0.330D+00 0.592D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=9.31D-07 DE=-6.37D-12 OVMax= 1.94D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.63908501951 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63908501951 IErMin=18 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D+00 BMatC= 2.80D-14 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D-07-0.231D-07-0.473D-05-0.596D-05 0.115D-05 0.127D-04 Coeff-Com: 0.906D-04 0.334D-03 0.279D-03-0.962D-04-0.191D-02-0.348D-02 Coeff-Com: -0.746D-02-0.145D-01 0.878D-02 0.841D-01 0.210D+00 0.724D+00 Coeff: 0.976D-07-0.231D-07-0.473D-05-0.596D-05 0.115D-05 0.127D-04 Coeff: 0.906D-04 0.334D-03 0.279D-03-0.962D-04-0.191D-02-0.348D-02 Coeff: -0.746D-02-0.145D-01 0.878D-02 0.841D-01 0.210D+00 0.724D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=1.35D-07 DE=-7.28D-12 OVMax= 3.98D-07 SCF Done: E(RB+HF-LYP) = -1682.63908502 A.U. after 18 cycles Convg = 0.5331D-08 -V/T = 2.4845 S**2 = 0.0000 KE= 1.133436255412D+03 PE=-8.219629531112D+03 EE= 3.349987675959D+03 Leave Link 502 at Wed Apr 9 09:46:59 2008, MaxMem= 1258291200 cpu: 164.3 (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= 2768 LenP2D= 11468. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:47:07 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 09:47:07 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 09:47:34 2008, MaxMem= 1258291200 cpu: 105.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.93234239D-02 2.53620249D-01 2.85389321D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000103610 0.001000669 0.000647990 2 29 -0.002042260 0.010866738 0.000539550 3 29 -0.004369354 0.000144377 0.010410398 4 29 0.008513698 0.003708616 0.006310646 5 29 -0.005456045 0.009442765 -0.009080513 6 29 -0.001258077 -0.007526238 -0.003002281 7 29 -0.003396101 0.010483015 0.000964153 8 29 0.002867305 -0.006386347 -0.004239100 9 6 0.001575178 0.028308707 0.030085076 10 8 0.003669266 -0.050042302 -0.032635919 ------------------------------------------------------------------- Cartesian Forces: Max 0.050042302 RMS 0.014291336 Leave Link 716 at Wed Apr 9 09:47:34 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 Eigenvalues --- 0.02064 0.02692 0.03690 0.07266 0.08224 Eigenvalues --- 0.09376 0.09600 0.10502 0.11073 0.11403 Eigenvalues --- 0.12362 0.14338 0.15636 0.15806 0.19064 Eigenvalues --- 0.20036 0.21544 0.23517 0.25449 0.30869 Eigenvalues --- 0.81939 0.84962 0.90564 1.50830 RFO step: Lambda=-2.17953671D-02. Quartic linear search produced a step of 0.26346. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.781 TrRot= -0.004197 0.015598 0.000462 -1.295635 -0.000395 1.295765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.06258 -0.00010 -0.00312 -0.00429 -0.01138 -0.07397 Y1 -1.95791 0.00100 0.00666 0.01129 0.03366 -1.92425 Z1 0.32000 0.00065 -0.00395 -0.00365 -0.00641 0.31359 X2 4.33258 -0.00204 -0.01760 -0.01739 -0.03874 4.29384 Y2 -2.66068 0.01087 0.03102 0.11748 0.16423 -2.49645 Z2 -1.18913 0.00054 0.00790 0.02784 0.03762 -1.15151 X3 1.00606 -0.00437 -0.01359 -0.03620 -0.05351 0.95255 Y3 -0.52797 0.00014 0.01213 0.03139 0.05780 -0.47017 Z3 -3.93677 0.01041 0.03225 0.09436 0.12735 -3.80942 X4 -3.76108 0.00851 0.02100 0.06077 0.07805 -3.68302 Y4 -1.85625 0.00371 0.02177 0.05800 0.09400 -1.76226 Z4 -2.43968 0.00631 0.02139 0.06336 0.08550 -2.35419 X5 1.28111 -0.00546 -0.01265 -0.03956 -0.05668 1.22443 Y5 -1.78616 0.00944 0.00695 0.05213 0.07660 -1.70956 Z5 4.75161 -0.00908 -0.03402 -0.08059 -0.11336 4.63826 X6 1.52282 -0.00126 -0.00847 -0.01178 -0.02486 1.49796 Y6 2.28427 -0.00753 -0.02250 -0.06724 -0.07347 2.21080 Z6 1.31556 -0.00300 -0.01567 -0.05411 -0.07000 1.24556 X7 -3.61402 -0.00340 0.00172 -0.02827 -0.03026 -3.64428 Y7 -4.87508 0.01048 0.03638 0.11418 0.16619 -4.70889 Z7 1.30609 0.00096 0.00179 0.03102 0.03467 1.34077 X8 -2.65045 0.00287 0.00829 0.01134 0.01502 -2.63543 Y8 1.12145 -0.00639 -0.01783 -0.06092 -0.06253 1.05892 Z8 2.62638 -0.00424 -0.02089 -0.06089 -0.08200 2.54438 X9 1.30481 0.00158 0.00823 0.02914 0.03382 1.33864 Y9 -5.79789 0.02831 -0.04432 -0.14087 -0.16895 -5.96684 Z9 1.26417 0.03009 -0.01352 -0.03234 -0.04297 1.22119 X10 1.35054 0.00367 0.01619 0.07553 0.08855 1.43909 Y10 -7.50730 -0.05004 -0.03026 -0.27301 -0.28751 -7.79481 Z10 -0.10408 -0.03264 0.02472 0.00129 0.02960 -0.07448 Item Value Threshold Converged? Maximum Force 0.050042 0.000450 NO RMS Force 0.014291 0.000300 NO Maximum Displacement 0.287511 0.001800 NO RMS Displacement 0.095256 0.001200 NO Predicted change in Energy=-1.390600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:47:35 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 -0.039143 -1.018268 0.165945 2 29 0 2.272204 -1.321067 -0.609355 3 29 0 0.504067 -0.248802 -2.015859 4 29 0 -1.948971 -0.932547 -1.245782 5 29 0 0.647941 -0.904661 2.454459 6 29 0 0.792684 1.169904 0.659122 7 29 0 -1.928472 -2.491838 0.709503 8 29 0 -1.394609 0.560357 1.346427 9 6 0 0.708376 -3.157517 0.646228 10 8 0 0.761534 -4.124834 -0.039415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.456643 0.000000 3 Cu 2.376431 2.500862 0.000000 4 Cu 2.376502 4.286525 2.660436 0.000000 5 Cu 2.392131 3.492647 4.520464 4.520676 0.000000 6 Cu 2.392333 3.162744 3.041636 3.945330 2.747364 7 Cu 2.456915 4.555850 4.286731 2.500990 3.493123 8 Cu 2.392255 4.561836 3.945209 3.042306 2.747003 9 C 2.316429 2.719301 3.948300 3.948631 2.889414 10 O 3.214655 3.235439 4.358468 4.358079 4.074534 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.562410 0.000000 8 Cu 2.372380 3.163317 0.000000 9 C 4.328262 2.720313 4.328442 0.000000 10 O 5.340709 3.234762 5.340461 1.186859 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): 0.2967753 0.2775584 0.2542350 Leave Link 202 at Wed Apr 9 09:47:35 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 2084.6032129277 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 09:47:35 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= 2766 LenP2D= 11551. 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= 106244 NUsed= 110611 NTot= 110643 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:47:40 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 09:47:40 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= -1486.15808680748 Leave Link 401 at Wed Apr 9 09:47:43 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. 110610 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031733. IEnd= 1081769 IEndB= 1081769 NGot=1258291200 MDV=1012632438 LenX=1012632438 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= -1682.64545077630 DIIS: error= 1.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.64545077630 IErMin= 1 ErrMin= 1.43D-02 ErrMax= 1.43D-02 EMaxC= 1.00D-01 BMatC= 6.06D-03 BMatP= 6.06D-03 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.21D-02 MaxDP=6.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.56208132308 Delta-E= 3.083369453219 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.28D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.64545077630 IErMin= 1 ErrMin= 1.43D-02 ErrMax= 1.28D-01 EMaxC= 1.00D+00 BMatC= 3.97D+00 BMatP= 6.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.465D-02 Coeff: 0.100D+01-0.465D-02 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.27D-03 MaxDP=3.63D-01 DE= 3.08D+00 OVMax= 3.39D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.65189684200 Delta-E= -3.089815518925 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.65189684200 IErMin= 3 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D+00 BMatC= 5.60D-04 BMatP= 6.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-01 0.501D-02 0.920D+00 Coeff: 0.754D-01 0.501D-02 0.920D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=1.13D-01 DE=-3.09D+00 OVMax= 4.49D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.65041145148 Delta-E= 0.001485390522 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.65189684200 IErMin= 3 ErrMin= 1.55D-03 ErrMax= 1.96D-03 EMaxC= 1.00D+00 BMatC= 1.44D-03 BMatP= 5.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02 0.603D-02 0.643D+00 0.349D+00 Coeff: 0.144D-02 0.603D-02 0.643D+00 0.349D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.89D-04 MaxDP=6.50D-02 DE= 1.49D-03 OVMax= 3.46D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.65260934572 Delta-E= -0.002197894240 Rises=F Damp=F DIIS: error= 6.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.65260934572 IErMin= 5 ErrMin= 6.74D-04 ErrMax= 6.74D-04 EMaxC= 1.00D+00 BMatC= 2.57D-04 BMatP= 5.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-02 0.445D-02 0.396D+00 0.270D+00 0.340D+00 Coeff: -0.963D-02 0.445D-02 0.396D+00 0.270D+00 0.340D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=4.23D-03 DE=-2.20D-03 OVMax= 4.73D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.65279848695 Delta-E= -0.000189141229 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.65279848695 IErMin= 6 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D+00 BMatC= 1.10D-05 BMatP= 2.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.183D-02 0.126D+00 0.113D+00 0.193D+00 0.570D+00 Coeff: -0.336D-02 0.183D-02 0.126D+00 0.113D+00 0.193D+00 0.570D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=9.09D-03 DE=-1.89D-04 OVMax= 3.80D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.65280656890 Delta-E= -0.000008081954 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.65280656890 IErMin= 7 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D+00 BMatC= 6.61D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.328D-03 0.600D-02 0.244D-01 0.510D-01 0.465D+00 Coeff-Com: 0.455D+00 Coeff: -0.118D-02 0.328D-03 0.600D-02 0.244D-01 0.510D-01 0.465D+00 Coeff: 0.455D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=4.35D-03 DE=-8.08D-06 OVMax= 1.15D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.65281484596 Delta-E= -0.000008277051 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.65281484596 IErMin= 8 ErrMin= 5.56D-05 ErrMax= 5.56D-05 EMaxC= 1.00D+00 BMatC= 1.28D-06 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03-0.119D-04-0.145D-01 0.158D-02 0.148D-01 0.300D+00 Coeff-Com: 0.334D+00 0.364D+00 Coeff: -0.263D-03-0.119D-04-0.145D-01 0.158D-02 0.148D-01 0.300D+00 Coeff: 0.334D+00 0.364D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=3.99D-04 DE=-8.28D-06 OVMax= 2.71D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.65281578051 Delta-E= -0.000000934559 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.65281578051 IErMin= 9 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D+00 BMatC= 3.49D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-05-0.344D-04-0.584D-02-0.311D-02 0.330D-02 0.705D-01 Coeff-Com: 0.748D-01 0.156D+00 0.705D+00 Coeff: 0.739D-05-0.344D-04-0.584D-02-0.311D-02 0.330D-02 0.705D-01 Coeff: 0.748D-01 0.156D+00 0.705D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=3.26D-04 DE=-9.35D-07 OVMax= 2.90D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.65281582177 Delta-E= -0.000000041259 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.65281582177 IErMin=10 ErrMin= 7.32D-06 ErrMax= 7.32D-06 EMaxC= 1.00D+00 BMatC= 1.78D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04-0.237D-04-0.292D-02-0.249D-02 0.101D-02 0.218D-01 Coeff-Com: 0.196D-01 0.714D-01 0.542D+00 0.350D+00 Coeff: 0.394D-04-0.237D-04-0.292D-02-0.249D-02 0.101D-02 0.218D-01 Coeff: 0.196D-01 0.714D-01 0.542D+00 0.350D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=5.04D-05 DE=-4.13D-08 OVMax= 1.36D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.65281584398 Delta-E= -0.000000022208 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.65281584398 IErMin=11 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D+00 BMatC= 2.05D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.955D-05-0.568D-03-0.102D-02-0.263D-03-0.374D-02 Coeff-Com: -0.681D-02 0.112D-01 0.245D+00 0.255D+00 0.502D+00 Coeff: 0.136D-04-0.955D-05-0.568D-03-0.102D-02-0.263D-03-0.374D-02 Coeff: -0.681D-02 0.112D-01 0.245D+00 0.255D+00 0.502D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=4.20D-05 DE=-2.22D-08 OVMax= 3.47D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.65281584658 Delta-E= -0.000000002600 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.65281584658 IErMin=12 ErrMin= 6.29D-07 ErrMax= 6.29D-07 EMaxC= 1.00D+00 BMatC= 2.00D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-05-0.294D-05 0.118D-03-0.220D-03-0.254D-03-0.641D-02 Coeff-Com: -0.786D-02-0.337D-02 0.657D-01 0.107D+00 0.259D+00 0.586D+00 Coeff: 0.187D-05-0.294D-05 0.118D-03-0.220D-03-0.254D-03-0.641D-02 Coeff: -0.786D-02-0.337D-02 0.657D-01 0.107D+00 0.259D+00 0.586D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=2.88D-05 DE=-2.60D-09 OVMax= 2.85D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.65281584682 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.65281584682 IErMin=12 ErrMin= 6.29D-07 ErrMax= 6.52D-07 EMaxC= 1.00D+00 BMatC= 1.91D-10 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-05 0.203D-06 0.284D-03 0.149D-03-0.108D-03-0.406D-02 Coeff-Com: -0.444D-02-0.673D-02-0.230D-01 0.178D-01 0.815D-01 0.522D+00 Coeff-Com: 0.417D+00 Coeff: -0.265D-05 0.203D-06 0.284D-03 0.149D-03-0.108D-03-0.406D-02 Coeff: -0.444D-02-0.673D-02-0.230D-01 0.178D-01 0.815D-01 0.522D+00 Coeff: 0.417D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.26D-06 DE=-2.38D-10 OVMax= 1.33D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.65281584703 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.65281584703 IErMin=14 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D+00 BMatC= 7.85D-12 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-06 0.436D-06 0.475D-04 0.451D-04 0.768D-04 0.160D-03 Coeff-Com: 0.190D-04-0.885D-03-0.146D-01-0.147D-01-0.235D-01 0.894D-01 Coeff-Com: 0.157D+00 0.807D+00 Coeff: -0.658D-06 0.436D-06 0.475D-04 0.451D-04 0.768D-04 0.160D-03 Coeff: 0.190D-04-0.885D-03-0.146D-01-0.147D-01-0.235D-01 0.894D-01 Coeff: 0.157D+00 0.807D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.37D-08 MaxDP=3.97D-06 DE=-2.09D-10 OVMax= 8.28D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.65281584705 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.65281584705 IErMin=15 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D+00 BMatC= 4.29D-12 BMatP= 7.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-06 0.381D-06 0.177D-04 0.104D-04 0.746D-04 0.423D-03 Coeff-Com: 0.284D-03-0.926D-04-0.722D-02-0.114D-01-0.249D-01 0.104D-01 Coeff-Com: 0.748D-01 0.641D+00 0.317D+00 Coeff: -0.541D-06 0.381D-06 0.177D-04 0.104D-04 0.746D-04 0.423D-03 Coeff: 0.284D-03-0.926D-04-0.722D-02-0.114D-01-0.249D-01 0.104D-01 Coeff: 0.748D-01 0.641D+00 0.317D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.27D-06 DE=-1.86D-11 OVMax= 9.61D-07 Cycle 16 Pass 1 IDiag 1: E= -1682.65281584705 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.65281584705 IErMin=16 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D+00 BMatC= 3.63D-13 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-06 0.501D-07-0.274D-04-0.229D-04 0.297D-04 0.484D-03 Coeff-Com: 0.486D-03 0.700D-03 0.159D-02-0.231D-02-0.144D-01-0.481D-01 Coeff-Com: -0.227D-01 0.385D-01 0.567D-01 0.989D+00 Coeff: 0.229D-06 0.501D-07-0.274D-04-0.229D-04 0.297D-04 0.484D-03 Coeff: 0.486D-03 0.700D-03 0.159D-02-0.231D-02-0.144D-01-0.481D-01 Coeff: -0.227D-01 0.385D-01 0.567D-01 0.989D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.31D-06 DE= 1.82D-12 OVMax= 2.05D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.65281584704 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1682.65281584705 IErMin=17 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D+00 BMatC= 7.44D-14 BMatP= 3.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-06 0.118D-08-0.134D-04-0.127D-04 0.928D-05 0.194D-03 Coeff-Com: 0.186D-03 0.343D-03 0.126D-02-0.567D-03-0.468D-02-0.228D-01 Coeff-Com: -0.117D-01-0.176D-01 0.396D-03 0.551D+00 0.504D+00 Coeff: 0.108D-06 0.118D-08-0.134D-04-0.127D-04 0.928D-05 0.194D-03 Coeff: 0.186D-03 0.343D-03 0.126D-02-0.567D-03-0.468D-02-0.228D-01 Coeff: -0.117D-01-0.176D-01 0.396D-03 0.551D+00 0.504D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.36D-09 MaxDP=2.09D-07 DE= 1.36D-12 OVMax= 7.05D-07 SCF Done: E(RB+HF-LYP) = -1682.65281585 A.U. after 17 cycles Convg = 0.7358D-08 -V/T = 2.4850 S**2 = 0.0000 KE= 1.133104752448D+03 PE=-8.281212658962D+03 EE= 3.380851877739D+03 Leave Link 502 at Wed Apr 9 09:48:31 2008, MaxMem= 1258291200 cpu: 158.6 (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= 2766 LenP2D= 11551. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:48:38 2008, MaxMem= 1258291200 cpu: 22.7 (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 09:48:38 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 09:49:17 2008, MaxMem= 1258291200 cpu: 106.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.20642711D-02 3.21102218D-01 3.22990030D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003114101 -0.010232660 0.001022829 2 29 -0.000579589 0.007509884 0.001990473 3 29 -0.003464719 0.003487322 0.003812887 4 29 0.002844819 0.005229939 0.001839448 5 29 -0.003701664 0.008421937 -0.004472334 6 29 0.002744332 -0.002236448 -0.003606117 7 29 -0.002093227 0.007119481 0.002443453 8 29 -0.002775201 -0.003770489 -0.001848382 9 6 0.003620699 -0.015254254 -0.001975655 10 8 0.000290448 -0.000274713 0.000793399 ------------------------------------------------------------------- Cartesian Forces: Max 0.015254254 RMS 0.004901423 Leave Link 716 at Wed Apr 9 09:49:18 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 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Trust test= 9.87D-01 RLast= 5.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02052 0.02714 0.03455 0.07268 0.08216 Eigenvalues --- 0.09376 0.09595 0.10501 0.11061 0.11401 Eigenvalues --- 0.12363 0.14355 0.15632 0.15755 0.19167 Eigenvalues --- 0.20017 0.21541 0.23520 0.25444 0.30886 Eigenvalues --- 0.81938 0.85007 0.90575 1.51172 RFO step: Lambda=-1.02390206D-02. Quartic linear search produced a step of 0.86527. TrRot= -0.003203 0.010962 -0.000496 -1.298272 -0.001692 1.298800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.07397 0.00311 -0.00985 0.01084 -0.00134 -0.07531 Y1 -1.92425 -0.01023 0.02912 -0.03079 0.00978 -1.91447 Z1 0.31359 0.00102 -0.00555 0.00743 0.00450 0.31809 X2 4.29384 -0.00058 -0.03352 -0.00196 -0.03700 4.25684 Y2 -2.49645 0.00751 0.14210 0.08617 0.23976 -2.25670 Z2 -1.15151 0.00199 0.03255 0.06066 0.09834 -1.05317 X3 0.95255 -0.00346 -0.04630 -0.02116 -0.06880 0.88375 Y3 -0.47017 0.00349 0.05002 0.02921 0.08471 -0.38546 Z3 -3.80942 0.00381 0.11019 0.04889 0.15963 -3.64979 X4 -3.68302 0.00284 0.06754 0.02766 0.09388 -3.58914 Y4 -1.76226 0.00523 0.08133 0.04245 0.12919 -1.63307 Z4 -2.35419 0.00184 0.07398 0.03371 0.10823 -2.24596 X5 1.22443 -0.00370 -0.04905 -0.02625 -0.07972 1.14471 Y5 -1.70956 0.00842 0.06628 0.05819 0.14338 -1.56618 Z5 4.63826 -0.00447 -0.09808 -0.03407 -0.12955 4.50871 X6 1.49796 0.00274 -0.02151 0.01192 -0.01442 1.48354 Y6 2.21080 -0.00224 -0.06357 -0.04854 -0.09855 2.11225 Z6 1.24556 -0.00361 -0.06057 -0.06690 -0.13071 1.11485 X7 -3.64428 -0.00209 -0.02619 -0.00691 -0.03459 -3.67887 Y7 -4.70889 0.00712 0.14380 0.08451 0.23967 -4.46923 Z7 1.34077 0.00244 0.03000 0.06192 0.09706 1.43782 X8 -2.63543 -0.00278 0.01299 -0.02132 -0.01313 -2.64855 Y8 1.05892 -0.00377 -0.05411 -0.05822 -0.09883 0.96009 Z8 2.54438 -0.00185 -0.07095 -0.05615 -0.13035 2.41403 X9 1.33864 0.00362 0.02927 0.04920 0.07808 1.41671 Y9 -5.96684 -0.01525 -0.14619 -0.21028 -0.34287 -6.30971 Z9 1.22119 -0.00198 -0.03718 -0.02934 -0.05608 1.16512 X10 1.43909 0.00029 0.07662 -0.00072 0.07703 1.51612 Y10 -7.79481 -0.00027 -0.24877 -0.06905 -0.30623 -8.10104 Z10 -0.07448 0.00079 0.02561 -0.06010 -0.02108 -0.09556 Item Value Threshold Converged? Maximum Force 0.015254 0.000450 NO RMS Force 0.004901 0.000300 NO Maximum Displacement 0.342870 0.001800 NO RMS Displacement 0.133653 0.001200 NO Predicted change in Energy=-8.427389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:49:18 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 -0.039854 -1.013096 0.168324 2 29 0 2.252624 -1.194192 -0.557313 3 29 0 0.467661 -0.203976 -1.931386 4 29 0 -1.899290 -0.864182 -1.188509 5 29 0 0.605756 -0.828788 2.385905 6 29 0 0.785056 1.117753 0.589956 7 29 0 -1.946775 -2.365012 0.760864 8 29 0 -1.401555 0.508058 1.277449 9 6 0 0.749692 -3.338956 0.616553 10 8 0 0.802295 -4.286884 -0.050570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.411390 0.000000 3 Cu 2.306736 2.460629 0.000000 4 Cu 2.306659 4.212565 2.567138 0.000000 5 Cu 2.316991 3.392378 4.364455 4.364968 0.000000 6 Cu 2.323525 2.969019 2.864415 3.781100 2.654544 7 Cu 2.411458 4.554489 4.212813 2.460650 3.393547 8 Cu 2.323423 4.429112 3.781215 2.865612 2.654266 9 C 2.496782 2.869979 4.049646 4.049674 3.074454 10 O 3.387451 3.453258 4.507725 4.506480 4.234792 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.429646 0.000000 8 Cu 2.371843 2.969623 0.000000 9 C 4.456929 2.870597 4.456923 0.000000 10 O 5.442488 3.451001 5.441697 1.160339 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): 0.3141602 0.2821072 0.2672078 Leave Link 202 at Wed Apr 9 09:49:18 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 2126.3957853050 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 09:49:18 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= 2761 LenP2D= 11576. 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= 106244 NUsed= 110611 NTot= 110643 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:49:22 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:49:22 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= -1511.46902287825 Leave Link 401 at Wed Apr 9 09:49:25 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. 110610 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031733. IEnd= 1081769 IEndB= 1081769 NGot=1258291200 MDV=1012632438 LenX=1012632438 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= -1682.65341057603 DIIS: error= 1.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.65341057603 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 9.63D-03 BMatP= 9.63D-03 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.46D-02 MaxDP=9.98D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.58508294338 Delta-E= 3.068327632650 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.24D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.65341057603 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 1.24D-01 EMaxC= 1.00D+00 BMatC= 4.00D+00 BMatP= 9.63D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.481D-02 Coeff: 0.100D+01-0.481D-02 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.10D-03 MaxDP=5.22D-01 DE= 3.07D+00 OVMax= 2.32D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.66052168240 Delta-E= -3.075438739019 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.66052168240 IErMin= 3 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D+00 BMatC= 2.66D-03 BMatP= 9.63D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D+00 0.678D-02 0.764D+00 Coeff: 0.229D+00 0.678D-02 0.764D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.93D-03 MaxDP=1.39D-01 DE=-3.08D+00 OVMax= 5.11D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.65704072439 Delta-E= 0.003480958015 Rises=F Damp=F DIIS: error= 5.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.66052168240 IErMin= 3 ErrMin= 2.58D-03 ErrMax= 5.01D-03 EMaxC= 1.00D+00 BMatC= 6.75D-03 BMatP= 2.66D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01 0.837D-02 0.624D+00 0.349D+00 Coeff: 0.187D-01 0.837D-02 0.624D+00 0.349D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.43D-04 MaxDP=3.32D-02 DE= 3.48D-03 OVMax= 2.62D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.66300664639 Delta-E= -0.005965922006 Rises=F Damp=F DIIS: error= 9.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66300664639 IErMin= 5 ErrMin= 9.37D-04 ErrMax= 9.37D-04 EMaxC= 1.00D+00 BMatC= 3.19D-04 BMatP= 2.66D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02 0.620D-02 0.357D+00 0.232D+00 0.403D+00 Coeff: 0.164D-02 0.620D-02 0.357D+00 0.232D+00 0.403D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=3.45D-02 DE=-5.97D-03 OVMax= 6.77D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.66330867792 Delta-E= -0.000302031530 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66330867792 IErMin= 6 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D+00 BMatC= 3.35D-05 BMatP= 3.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.361D-02 0.185D+00 0.128D+00 0.270D+00 0.415D+00 Coeff: -0.102D-02 0.361D-02 0.185D+00 0.128D+00 0.270D+00 0.415D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.79D-05 MaxDP=3.11D-03 DE=-3.02D-04 OVMax= 1.55D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.66332974938 Delta-E= -0.000021071459 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66332974938 IErMin= 7 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D+00 BMatC= 8.01D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-03 0.671D-03 0.119D-01 0.152D-01 0.746D-01 0.327D+00 Coeff-Com: 0.571D+00 Coeff: -0.599D-03 0.671D-03 0.119D-01 0.152D-01 0.746D-01 0.327D+00 Coeff: 0.571D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=3.85D-03 DE=-2.11D-05 OVMax= 1.18D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.66333380360 Delta-E= -0.000004054215 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66333380360 IErMin= 8 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D+00 BMatC= 1.50D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.386D-05-0.125D-01-0.632D-02 0.158D-01 0.157D+00 Coeff-Com: 0.396D+00 0.450D+00 Coeff: -0.273D-03-0.386D-05-0.125D-01-0.632D-02 0.158D-01 0.157D+00 Coeff: 0.396D+00 0.450D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=3.62D-03 DE=-4.05D-06 OVMax= 5.75D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.66333537883 Delta-E= -0.000001575232 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66333537883 IErMin= 9 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D+00 BMatC= 1.68D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-04-0.621D-04-0.970D-02-0.594D-02 0.475D-02 0.678D-01 Coeff-Com: 0.185D+00 0.312D+00 0.446D+00 Coeff: -0.492D-04-0.621D-04-0.970D-02-0.594D-02 0.475D-02 0.678D-01 Coeff: 0.185D+00 0.312D+00 0.446D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.36D-03 DE=-1.58D-06 OVMax= 4.60D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.66333555480 Delta-E= -0.000000175970 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66333555480 IErMin=10 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D+00 BMatC= 2.83D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04-0.439D-04-0.423D-02-0.294D-02-0.204D-03 0.186D-01 Coeff-Com: 0.559D-01 0.142D+00 0.339D+00 0.452D+00 Coeff: -0.234D-04-0.439D-04-0.423D-02-0.294D-02-0.204D-03 0.186D-01 Coeff: 0.559D-01 0.142D+00 0.339D+00 0.452D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=8.18D-05 DE=-1.76D-07 OVMax= 1.89D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.66333560828 Delta-E= -0.000000053482 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66333560828 IErMin=11 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D+00 BMatC= 1.26D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-06-0.127D-04-0.513D-03-0.475D-03-0.459D-03-0.199D-02 Coeff-Com: -0.251D-02 0.160D-01 0.103D+00 0.198D+00 0.689D+00 Coeff: 0.383D-06-0.127D-04-0.513D-03-0.475D-03-0.459D-03-0.199D-02 Coeff: -0.251D-02 0.160D-01 0.103D+00 0.198D+00 0.689D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.66D-05 DE=-5.35D-08 OVMax= 3.05D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.66333560975 Delta-E= -0.000000001472 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66333560975 IErMin=11 ErrMin= 1.84D-06 ErrMax= 2.41D-06 EMaxC= 1.00D+00 BMatC= 1.37D-09 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-07-0.270D-05 0.405D-03 0.181D-03-0.317D-03-0.522D-02 Coeff-Com: -0.131D-01-0.161D-01 0.180D-01 0.885D-01 0.560D+00 0.368D+00 Coeff: -0.488D-07-0.270D-05 0.405D-03 0.181D-03-0.317D-03-0.522D-02 Coeff: -0.131D-01-0.161D-01 0.180D-01 0.885D-01 0.560D+00 0.368D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=2.22D-05 DE=-1.47D-09 OVMax= 2.85D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.66333561088 Delta-E= -0.000000001122 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.66333561088 IErMin=13 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D+00 BMatC= 8.84D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.514D-06 0.329D-03 0.186D-03-0.788D-05-0.253D-02 Coeff-Com: -0.717D-02-0.109D-01-0.652D-02 0.310D-01 0.174D+00 0.212D+00 Coeff-Com: 0.610D+00 Coeff: -0.186D-05 0.514D-06 0.329D-03 0.186D-03-0.788D-05-0.253D-02 Coeff: -0.717D-02-0.109D-01-0.652D-02 0.310D-01 0.174D+00 0.212D+00 Coeff: 0.610D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=1.18D-05 DE=-1.12D-09 OVMax= 1.53D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.66333561105 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66333561105 IErMin=14 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D+00 BMatC= 8.59D-12 BMatP= 8.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-06 0.461D-06 0.867D-04 0.609D-04 0.248D-04-0.406D-03 Coeff-Com: -0.178D-02-0.341D-02-0.565D-02 0.692D-02 0.144D-01 0.506D-01 Coeff-Com: 0.316D+00 0.623D+00 Coeff: -0.436D-06 0.461D-06 0.867D-04 0.609D-04 0.248D-04-0.406D-03 Coeff: -0.178D-02-0.341D-02-0.565D-02 0.692D-02 0.144D-01 0.506D-01 Coeff: 0.316D+00 0.623D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=2.04D-06 DE=-1.74D-10 OVMax= 5.44D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.66333561106 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.66333561106 IErMin=15 ErrMin= 9.15D-08 ErrMax= 9.15D-08 EMaxC= 1.00D+00 BMatC= 1.27D-12 BMatP= 8.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-06 0.198D-06-0.232D-04-0.549D-05 0.166D-04 0.368D-03 Coeff-Com: 0.591D-03 0.545D-03-0.157D-02-0.220D-02-0.342D-01-0.126D-01 Coeff-Com: 0.348D-01 0.347D+00 0.667D+00 Coeff: 0.304D-06 0.198D-06-0.232D-04-0.549D-05 0.166D-04 0.368D-03 Coeff: 0.591D-03 0.545D-03-0.157D-02-0.220D-02-0.342D-01-0.126D-01 Coeff: 0.348D-01 0.347D+00 0.667D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.13D-06 DE=-1.14D-11 OVMax= 1.67D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.66333561106 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.66333561106 IErMin=16 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D+00 BMatC= 2.34D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-06 0.634D-07-0.197D-04-0.924D-05 0.624D-05 0.230D-03 Coeff-Com: 0.495D-03 0.652D-03-0.371D-03-0.159D-02-0.201D-01-0.132D-01 Coeff-Com: -0.118D-01 0.118D+00 0.376D+00 0.552D+00 Coeff: 0.133D-06 0.634D-07-0.197D-04-0.924D-05 0.624D-05 0.230D-03 Coeff: 0.495D-03 0.652D-03-0.371D-03-0.159D-02-0.201D-01-0.132D-01 Coeff: -0.118D-01 0.118D+00 0.376D+00 0.552D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=4.53D-07 DE=-3.18D-12 OVMax= 8.06D-07 Cycle 17 Pass 1 IDiag 1: E= -1682.66333561107 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.66333561107 IErMin=17 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D+00 BMatC= 7.67D-14 BMatP= 2.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-07 0.926D-08-0.111D-04-0.641D-05 0.882D-06 0.104D-03 Coeff-Com: 0.268D-03 0.387D-03-0.231D-04-0.739D-03-0.821D-02-0.802D-02 Coeff-Com: -0.157D-01 0.266D-01 0.148D+00 0.400D+00 0.457D+00 Coeff: 0.754D-07 0.926D-08-0.111D-04-0.641D-05 0.882D-06 0.104D-03 Coeff: 0.268D-03 0.387D-03-0.231D-04-0.739D-03-0.821D-02-0.802D-02 Coeff: -0.157D-01 0.266D-01 0.148D+00 0.400D+00 0.457D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=8.51D-08 DE=-6.82D-12 OVMax= 3.55D-07 SCF Done: E(RB+HF-LYP) = -1682.66333561 A.U. after 17 cycles Convg = 0.4533D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132931481409D+03 PE=-8.364305898687D+03 EE= 3.422315296362D+03 Leave Link 502 at Wed Apr 9 09:50:11 2008, MaxMem= 1258291200 cpu: 160.2 (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= 2761 LenP2D= 11576. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:50:20 2008, MaxMem= 1258291200 cpu: 23.9 (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 09:50:20 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 09:50:50 2008, MaxMem= 1258291200 cpu: 107.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 5.09410375D-02 1.78588609D-01 3.19711875D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.006664033 -0.023123720 0.000611740 2 29 0.002828432 0.004723503 0.002888218 3 29 -0.001123369 0.007987263 -0.005663682 4 29 -0.005975158 0.006689797 -0.004151784 5 29 -0.000668565 0.006308709 0.003417815 6 29 0.006190858 0.006092683 -0.003465568 7 29 -0.002729771 0.003092963 0.004677663 8 29 -0.009085144 0.001858087 0.001374156 9 6 0.003118304 0.015515219 0.023502969 10 8 0.000780380 -0.029144504 -0.023191528 ------------------------------------------------------------------- Cartesian Forces: Max 0.029144504 RMS 0.010440036 Leave Link 716 at Wed Apr 9 09:50:50 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 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 Trust test= 1.25D+00 RLast= 7.32D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.02052 0.02737 0.03485 0.07276 0.08198 Eigenvalues --- 0.09376 0.09590 0.10498 0.11060 0.11392 Eigenvalues --- 0.12364 0.14382 0.15625 0.15747 0.19166 Eigenvalues --- 0.20016 0.21530 0.23519 0.25434 0.30886 Eigenvalues --- 0.81923 0.84998 0.90571 1.51161 RFO step: Lambda=-1.04081402D-02. Quartic linear search produced a step of 0.41456. TrRot= -0.001804 0.006266 -0.000177 -1.294218 -0.000557 1.294393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.07531 0.00666 -0.00056 0.01063 0.00856 -0.06675 Y1 -1.91447 -0.02312 0.00405 -0.03172 -0.02123 -1.93571 Z1 0.31809 0.00061 0.00186 0.00506 0.00778 0.32587 X2 4.25684 0.00283 -0.01534 0.04656 0.02995 4.28679 Y2 -2.25670 0.00472 0.09939 -0.00054 0.10533 -2.15136 Z2 -1.05317 0.00289 0.04077 -0.00340 0.03900 -1.01417 X3 0.88375 -0.00112 -0.02852 0.01819 -0.01151 0.87224 Y3 -0.38546 0.00799 0.03512 0.02250 0.06207 -0.32339 Z3 -3.64979 -0.00566 0.06618 -0.08517 -0.01886 -3.66865 X4 -3.58914 -0.00598 0.03892 -0.06828 -0.03054 -3.61968 Y4 -1.63307 0.00669 0.05356 -0.00135 0.05662 -1.57645 Z4 -2.24596 -0.00415 0.04487 -0.05792 -0.01293 -2.25889 X5 1.14471 -0.00067 -0.03305 0.01852 -0.01676 1.12795 Y5 -1.56618 0.00631 0.05944 0.03235 0.10069 -1.46550 Z5 4.50871 0.00342 -0.05371 0.08721 0.03429 4.54300 X6 1.48354 0.00619 -0.00598 0.02815 0.01983 1.50337 Y6 2.11225 0.00609 -0.04085 0.06321 0.02946 2.14171 Z6 1.11485 -0.00347 -0.05419 0.01673 -0.03854 1.07631 X7 -3.67887 -0.00273 -0.01434 -0.03431 -0.04991 -3.72878 Y7 -4.46923 0.00309 0.09936 -0.02409 0.08168 -4.38754 Z7 1.43782 0.00468 0.04024 0.02220 0.06405 1.50187 X8 -2.64855 -0.00909 -0.00544 -0.04081 -0.04859 -2.69714 Y8 0.96009 0.00186 -0.04097 0.04403 0.01014 0.97023 Z8 2.41403 0.00137 -0.05404 0.03875 -0.01639 2.39764 X9 1.41671 0.00312 0.03237 0.02193 0.05346 1.47017 Y9 -6.30971 0.01552 -0.14214 -0.06272 -0.19771 -6.50742 Z9 1.16512 0.02350 -0.02325 0.01261 -0.00710 1.15802 X10 1.51612 0.00078 0.03193 0.01389 0.04551 1.56163 Y10 -8.10104 -0.02914 -0.12695 -0.10655 -0.22704 -8.32808 Z10 -0.09556 -0.02319 -0.00874 -0.04708 -0.05129 -0.14685 Item Value Threshold Converged? Maximum Force 0.029145 0.000450 NO RMS Force 0.010440 0.000300 NO Maximum Displacement 0.227042 0.001800 NO RMS Displacement 0.071023 0.001200 NO Predicted change in Energy=-3.522369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:50:50 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 -0.035322 -1.024332 0.172441 2 29 0 2.268474 -1.138452 -0.536677 3 29 0 0.461568 -0.171132 -1.941365 4 29 0 -1.915451 -0.834219 -1.195352 5 29 0 0.596886 -0.775508 2.404050 6 29 0 0.795548 1.133343 0.569559 7 29 0 -1.973186 -2.321787 0.794757 8 29 0 -1.427265 0.513422 1.268774 9 6 0 0.777981 -3.443580 0.612798 10 8 0 0.826377 -4.407030 -0.077712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.413162 0.000000 3 Cu 2.333030 2.484707 0.000000 4 Cu 2.332785 4.246368 2.578069 0.000000 5 Cu 2.332741 3.402031 4.389330 4.389873 0.000000 6 Cu 2.345977 2.924777 2.849200 3.786255 2.654907 7 Cu 2.413707 4.600508 4.247318 2.485302 3.403832 8 Cu 2.346090 4.432475 3.786991 2.850681 2.654690 9 C 2.590007 2.975983 4.163266 4.163261 3.218694 10 O 3.499678 3.601929 4.642103 4.640227 4.404516 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.433342 0.000000 8 Cu 2.411245 2.925940 0.000000 9 C 4.577160 2.976651 4.577257 0.000000 10 O 5.578139 3.598193 5.576986 1.186331 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): 0.3098482 0.2760996 0.2636778 Leave Link 202 at Wed Apr 9 09:50:50 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 2109.1314019726 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 09:50:51 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= 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 09:50:54 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 09:50:54 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= -1505.28401223603 Leave Link 401 at Wed Apr 9 09:50:57 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. 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= -1682.66826584432 DIIS: error= 4.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66826584432 IErMin= 1 ErrMin= 4.11D-03 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.22D-03 MaxDP=1.71D-01 OVMax= 2.42D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.66935776747 Delta-E= -0.001091923150 Rises=F Damp=T DIIS: error= 2.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66935776747 IErMin= 2 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: -0.456D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.447D+00 0.145D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.24D-03 MaxDP=9.93D-02 DE=-1.09D-03 OVMax= 3.31D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66934259214 Delta-E= 0.000015175331 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66935776747 IErMin= 3 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.42D-04 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.598D+00 0.123D+01 0.370D+00 Coeff-En: 0.000D+00 0.506D+00 0.494D+00 Coeff: -0.114D+00 0.644D+00 0.471D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.26D-04 MaxDP=3.11D-02 DE= 1.52D-05 OVMax= 3.36D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.66962089304 Delta-E= -0.000278300901 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66962089304 IErMin= 3 ErrMin= 1.80D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.42D-04 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.271D+00 0.524D+00 0.440D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.461D+00 0.539D+00 Coeff: -0.508D-01 0.984D-01 0.457D+00 0.496D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.30D-04 MaxDP=3.42D-02 DE=-2.78D-04 OVMax= 1.57D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.67066328004 Delta-E= -0.001042386996 Rises=F Damp=F DIIS: error= 5.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67066328004 IErMin= 5 ErrMin= 5.11D-04 ErrMax= 5.11D-04 EMaxC= 1.00D-01 BMatC= 7.21D-05 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 Coeff-Com: -0.249D-01 0.373D-01 0.318D+00 0.364D+00 0.306D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D-01 0.371D-01 0.316D+00 0.362D+00 0.310D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.11D-02 DE=-1.04D-03 OVMax= 2.88D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.67071809776 Delta-E= -0.000054817726 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67071809776 IErMin= 6 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 9.39D-07 BMatP= 7.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-01-0.130D+00 0.110D+00 0.185D+00 0.226D+00 0.545D+00 Coeff: 0.637D-01-0.130D+00 0.110D+00 0.185D+00 0.226D+00 0.545D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=7.84D-04 DE=-5.48D-05 OVMax= 1.19D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.67071887828 Delta-E= -0.000000780513 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67071887828 IErMin= 7 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 9.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-01-0.796D-01 0.326D-01 0.741D-01 0.105D+00 0.403D+00 Coeff-Com: 0.425D+00 Coeff: 0.394D-01-0.796D-01 0.326D-01 0.741D-01 0.105D+00 0.403D+00 Coeff: 0.425D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.13D-03 DE=-7.81D-07 OVMax= 3.12D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.67071917644 Delta-E= -0.000000298159 Rises=F Damp=F DIIS: error= 9.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67071917644 IErMin= 8 ErrMin= 9.75D-06 ErrMax= 9.75D-06 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01-0.432D-01 0.366D-02 0.248D-01 0.442D-01 0.226D+00 Coeff-Com: 0.334D+00 0.388D+00 Coeff: 0.216D-01-0.432D-01 0.366D-02 0.248D-01 0.442D-01 0.226D+00 Coeff: 0.334D+00 0.388D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=9.86D-05 DE=-2.98D-07 OVMax= 1.41D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.67071924717 Delta-E= -0.000000070737 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67071924717 IErMin= 9 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-02-0.854D-02-0.684D-02-0.303D-02 0.471D-02 0.662D-01 Coeff-Com: 0.141D+00 0.216D+00 0.586D+00 Coeff: 0.435D-02-0.854D-02-0.684D-02-0.303D-02 0.471D-02 0.662D-01 Coeff: 0.141D+00 0.216D+00 0.586D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.50D-04 DE=-7.07D-08 OVMax= 7.74D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.67071925223 Delta-E= -0.000000005059 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67071925223 IErMin=10 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.276D-02-0.508D-02-0.404D-02-0.185D-03 0.253D-01 Coeff-Com: 0.599D-01 0.931D-01 0.420D+00 0.412D+00 Coeff: 0.147D-02-0.276D-02-0.508D-02-0.404D-02-0.185D-03 0.253D-01 Coeff: 0.599D-01 0.931D-01 0.420D+00 0.412D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=6.26D-05 DE=-5.06D-09 OVMax= 2.48D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.67071925373 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67071925373 IErMin=11 ErrMin= 9.28D-07 ErrMax= 9.28D-07 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03 0.704D-03-0.112D-02-0.143D-02-0.130D-02-0.520D-04 Coeff-Com: -0.524D-02-0.108D-01 0.763D-01 0.309D+00 0.634D+00 Coeff: -0.327D-03 0.704D-03-0.112D-02-0.143D-02-0.130D-02-0.520D-04 Coeff: -0.524D-02-0.108D-01 0.763D-01 0.309D+00 0.634D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=4.67D-05 DE=-1.50D-09 OVMax= 2.60D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.67071925419 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67071925419 IErMin=12 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-03 0.128D-02-0.115D-03-0.667D-03-0.121D-02-0.501D-02 Coeff-Com: -0.140D-01-0.215D-01 0.303D-02 0.166D+00 0.428D+00 0.444D+00 Coeff: -0.642D-03 0.128D-02-0.115D-03-0.667D-03-0.121D-02-0.501D-02 Coeff: -0.140D-01-0.215D-01 0.303D-02 0.166D+00 0.428D+00 0.444D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=8.90D-06 DE=-4.58D-10 OVMax= 5.07D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.67071925425 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.67071925425 IErMin=13 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 4.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.518D-03 0.249D-03 0.145D-04-0.364D-03-0.302D-02 Coeff-Com: -0.893D-02-0.144D-01-0.267D-01 0.290D-01 0.143D+00 0.367D+00 Coeff-Com: 0.514D+00 Coeff: -0.264D-03 0.518D-03 0.249D-03 0.145D-04-0.364D-03-0.302D-02 Coeff: -0.893D-02-0.144D-01-0.267D-01 0.290D-01 0.143D+00 0.367D+00 Coeff: 0.514D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.66D-06 DE=-5.55D-11 OVMax= 4.64D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.67071925427 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.67071925427 IErMin=14 ErrMin= 6.01D-08 ErrMax= 6.01D-08 EMaxC= 1.00D-01 BMatC= 8.48D-13 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-05 0.172D-04 0.112D-03 0.106D-03 0.165D-04-0.372D-03 Coeff-Com: -0.189D-02-0.431D-02-0.886D-02-0.415D-02 0.151D-01 0.116D+00 Coeff-Com: 0.229D+00 0.659D+00 Coeff: -0.992D-05 0.172D-04 0.112D-03 0.106D-03 0.165D-04-0.372D-03 Coeff: -0.189D-02-0.431D-02-0.886D-02-0.415D-02 0.151D-01 0.116D+00 Coeff: 0.229D+00 0.659D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.39D-06 DE=-2.18D-11 OVMax= 1.43D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.67071925427 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.67071925427 IErMin=15 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 7.53D-14 BMatP= 8.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.296D-04 0.281D-04 0.429D-04 0.400D-04 0.628D-04 Coeff-Com: -0.911D-04-0.706D-03-0.183D-02-0.567D-02-0.111D-01 0.172D-01 Coeff-Com: 0.673D-01 0.300D+00 0.635D+00 Coeff: 0.144D-04-0.296D-04 0.281D-04 0.429D-04 0.400D-04 0.628D-04 Coeff: -0.911D-04-0.706D-03-0.183D-02-0.567D-02-0.111D-01 0.172D-01 Coeff: 0.673D-01 0.300D+00 0.635D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=2.16D-07 DE=-3.18D-12 OVMax= 5.79D-07 SCF Done: E(RB+HF-LYP) = -1682.67071925 A.U. after 15 cycles Convg = 0.7033D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132856649509D+03 PE=-8.329954223454D+03 EE= 3.405295452717D+03 Leave Link 502 at Wed Apr 9 09:51:40 2008, MaxMem= 1258291200 cpu: 145.7 (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= 2758 LenP2D= 11513. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:51:47 2008, MaxMem= 1258291200 cpu: 24.3 (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 09:51:47 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 09:52:15 2008, MaxMem= 1258291200 cpu: 107.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.63376860D-02 2.65142961D-01 3.16400929D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005471938 -0.020183325 -0.000420732 2 29 0.000410236 0.004125992 0.002712746 3 29 -0.001366274 0.006503167 -0.002066414 4 29 -0.003203529 0.006033500 -0.001491690 5 29 -0.001405507 0.005999981 0.000807104 6 29 0.002425601 0.003251074 -0.002851397 7 29 -0.000814213 0.003755836 0.003117513 8 29 -0.004763379 0.001232725 -0.000548803 9 6 0.005191603 -0.024614047 -0.005223957 10 8 -0.001946476 0.013895098 0.005965630 ------------------------------------------------------------------- Cartesian Forces: Max 0.024614047 RMS 0.007220595 Leave Link 716 at Wed Apr 9 09:52:15 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 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= 2.10D+00 RLast= 3.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00583 0.02746 0.03391 0.06613 0.08191 Eigenvalues --- 0.09375 0.09379 0.10488 0.11017 0.11387 Eigenvalues --- 0.12364 0.14391 0.15522 0.15623 0.18674 Eigenvalues --- 0.20012 0.21523 0.23436 0.25432 0.30591 Eigenvalues --- 0.81900 0.84898 0.90047 1.51426 RFO step: Lambda=-2.94224897D-02. Quartic linear search produced a step of 1.45331. TrRot= -0.008758 0.030178 -0.001123 -1.299458 -0.003403 1.300482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.06675 0.00547 0.01245 0.02105 0.02650 -0.04025 Y1 -1.93571 -0.02018 -0.03086 -0.06437 -0.06393 -1.99964 Z1 0.32587 -0.00042 0.01131 0.01108 0.02789 0.35376 X2 4.28679 0.00041 0.04353 -0.01562 0.02176 4.30855 Y2 -2.15136 0.00413 0.15308 0.19578 0.38073 -1.77064 Z2 -1.01417 0.00271 0.05667 0.11998 0.18537 -0.82880 X3 0.87224 -0.00137 -0.01673 -0.04165 -0.06370 0.80853 Y3 -0.32339 0.00650 0.09020 0.06934 0.17881 -0.14458 Z3 -3.66865 -0.00207 -0.02741 0.11505 0.08782 -3.58083 X4 -3.61968 -0.00320 -0.04438 0.05811 0.00840 -3.61128 Y4 -1.57645 0.00603 0.08229 0.09767 0.19926 -1.37719 Z4 -2.25889 -0.00149 -0.01879 0.08354 0.06494 -2.19395 X5 1.12795 -0.00141 -0.02436 -0.06060 -0.09664 1.03131 Y5 -1.46550 0.00600 0.14633 0.13911 0.33151 -1.13398 Z5 4.54300 0.00081 0.04983 -0.07133 -0.01783 4.52517 X6 1.50337 0.00243 0.02882 -0.01238 0.00472 1.50809 Y6 2.14171 0.00325 0.04281 -0.08830 -0.01086 2.13085 Z6 1.07631 -0.00285 -0.05602 -0.13504 -0.19768 0.87863 X7 -3.72878 -0.00081 -0.07253 -0.01861 -0.09729 -3.82607 Y7 -4.38754 0.00376 0.11871 0.19522 0.34584 -4.04170 Z7 1.50187 0.00312 0.09308 0.12058 0.22241 1.72429 X8 -2.69714 -0.00476 -0.07061 -0.02144 -0.10377 -2.80091 Y8 0.97023 0.00123 0.01473 -0.09109 -0.04169 0.92853 Z8 2.39764 -0.00055 -0.02383 -0.13092 -0.16135 2.23629 X9 1.47017 0.00519 0.07769 0.12946 0.20488 1.67505 Y9 -6.50742 -0.02461 -0.28733 -0.52263 -0.77443 -7.28185 Z9 1.15802 -0.00522 -0.01031 -0.04968 -0.03560 1.12242 X10 1.56163 -0.00195 0.06614 0.02834 0.09515 1.65677 Y10 -8.32808 0.01390 -0.32996 -0.24605 -0.54524 -8.87332 Z10 -0.14685 0.00597 -0.07454 -0.13103 -0.17598 -0.32284 Item Value Threshold Converged? Maximum Force 0.024614 0.000450 NO RMS Force 0.007221 0.000300 NO Maximum Displacement 0.774425 0.001800 NO RMS Displacement 0.233040 0.001200 NO Predicted change in Energy=-2.267653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:52:15 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 -0.021299 -1.058162 0.187200 2 29 0 2.279987 -0.936980 -0.438583 3 29 0 0.427857 -0.076510 -1.894893 4 29 0 -1.911006 -0.728778 -1.160989 5 29 0 0.545747 -0.600078 2.394616 6 29 0 0.798048 1.127596 0.464952 7 29 0 -2.024671 -2.138777 0.912454 8 29 0 -1.482176 0.491358 1.183394 9 6 0 0.886397 -3.853388 0.593960 10 8 0 0.876725 -4.695557 -0.170837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.387930 0.000000 3 Cu 2.345313 2.508313 0.000000 4 Cu 2.344590 4.257892 2.536601 0.000000 5 Cu 2.324665 3.338879 4.322952 4.323717 0.000000 6 Cu 2.350747 2.697220 2.675028 3.664530 2.602329 7 Cu 2.388980 4.669015 4.260169 2.510017 3.342372 8 Cu 2.351080 4.338760 3.666954 2.677454 2.602070 9 C 2.966927 3.393180 4.546367 4.546262 3.733957 10 O 3.763680 4.020912 4.950702 4.948453 4.843971 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.340183 0.000000 8 Cu 2.473940 2.699133 0.000000 9 C 4.983437 3.393472 4.983412 0.000000 10 O 5.858287 4.016061 5.856829 1.137654 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): 0.3117977 0.2698362 0.2646160 Leave Link 202 at Wed Apr 9 09:52:16 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 2112.3053045715 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 09:52:16 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= 2747 LenP2D= 11406. 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 09:52:19 2008, MaxMem= 1258291200 cpu: 10.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:52:19 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= -1513.43548713331 Leave Link 401 at Wed Apr 9 09:52:22 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= -1682.65043277861 DIIS: error= 9.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.65043277861 IErMin= 1 ErrMin= 9.75D-03 ErrMax= 9.75D-03 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.83D-02 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.169 Goal= None Shift= 0.000 GapD= 0.169 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.33D-03 MaxDP=2.24D-01 OVMax= 7.55D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.67883694586 Delta-E= -0.028404167244 Rises=F Damp=F DIIS: error= 4.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67883694586 IErMin= 2 ErrMin= 4.50D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 5.12D-03 BMatP= 1.83D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.246D+00 0.754D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.235D+00 0.765D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.35D-03 MaxDP=6.89D-02 DE=-2.84D-02 OVMax= 8.25D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.66717756784 Delta-E= 0.011659378017 Rises=F Damp=F DIIS: error= 8.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.67883694586 IErMin= 2 ErrMin= 4.50D-03 ErrMax= 8.16D-03 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 5.12D-03 IDIUse=3 WtCom= 9.97D-02 WtEn= 9.00D-01 Coeff-Com: 0.186D-02 0.665D+00 0.334D+00 Coeff-En: 0.000D+00 0.687D+00 0.313D+00 Coeff: 0.185D-03 0.685D+00 0.315D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=2.54D-02 DE= 1.17D-02 OVMax= 3.08D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.68438268161 Delta-E= -0.017205113768 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.68438268161 IErMin= 4 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 5.12D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.152D-01 0.384D+00 0.165D+00 0.467D+00 Coeff-En: 0.000D+00 0.715D-01 0.000D+00 0.928D+00 Coeff: -0.149D-01 0.379D+00 0.162D+00 0.474D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=2.14D-02 DE=-1.72D-02 OVMax= 1.67D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.68503903645 Delta-E= -0.000656354847 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68503903645 IErMin= 5 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 4.79D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: -0.972D-02 0.167D+00 0.673D-01 0.317D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.139D-02 0.999D+00 Coeff: -0.968D-02 0.166D+00 0.670D-01 0.316D+00 0.460D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=7.80D-03 DE=-6.56D-04 OVMax= 1.90D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.68508591761 Delta-E= -0.000046881157 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68508591761 IErMin= 6 ErrMin= 2.51D-04 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 7.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: -0.397D-02 0.425D-01 0.166D-01 0.139D+00 0.349D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: -0.396D-02 0.424D-01 0.166D-01 0.139D+00 0.349D+00 0.457D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.13D-05 MaxDP=3.76D-03 DE=-4.69D-05 OVMax= 2.13D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.68510020735 Delta-E= -0.000014289739 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68510020735 IErMin= 7 ErrMin= 6.12D-05 ErrMax= 6.12D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03-0.149D-02-0.191D-02 0.293D-01 0.134D+00 0.275D+00 Coeff-Com: 0.565D+00 Coeff: -0.611D-03-0.149D-02-0.191D-02 0.293D-01 0.134D+00 0.275D+00 Coeff: 0.565D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=2.23D-03 DE=-1.43D-05 OVMax= 6.31D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.68510086264 Delta-E= -0.000000655292 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68510086264 IErMin= 8 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.803D-02-0.475D-02 0.612D-02 0.596D-01 0.143D+00 Coeff-Com: 0.458D+00 0.346D+00 Coeff: 0.137D-03-0.803D-02-0.475D-02 0.612D-02 0.596D-01 0.143D+00 Coeff: 0.458D+00 0.346D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.52D-04 DE=-6.55D-07 OVMax= 5.41D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.68510176639 Delta-E= -0.000000903752 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68510176639 IErMin= 9 ErrMin= 5.76D-06 ErrMax= 5.76D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 7.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.379D-02-0.215D-02-0.150D-02 0.109D-01 0.307D-01 Coeff-Com: 0.161D+00 0.150D+00 0.655D+00 Coeff: 0.126D-03-0.379D-02-0.215D-02-0.150D-02 0.109D-01 0.307D-01 Coeff: 0.161D+00 0.150D+00 0.655D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=2.01D-04 DE=-9.04D-07 OVMax= 1.57D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.68510178620 Delta-E= -0.000000019805 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68510178620 IErMin=10 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.118D-02-0.701D-03-0.167D-02-0.209D-02-0.139D-02 Coeff-Com: 0.339D-01 0.541D-01 0.411D+00 0.508D+00 Coeff: 0.569D-04-0.118D-02-0.701D-03-0.167D-02-0.209D-02-0.139D-02 Coeff: 0.339D-01 0.541D-01 0.411D+00 0.508D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.09D-05 DE=-1.98D-08 OVMax= 4.34D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.68510179170 Delta-E= -0.000000005496 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68510179170 IErMin=11 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.143D-03-0.111D-03-0.103D-02-0.381D-02-0.704D-02 Coeff-Com: -0.934D-02 0.105D-01 0.190D+00 0.394D+00 0.427D+00 Coeff: 0.182D-04-0.143D-03-0.111D-03-0.103D-02-0.381D-02-0.704D-02 Coeff: -0.934D-02 0.105D-01 0.190D+00 0.394D+00 0.427D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=5.19D-05 DE=-5.50D-09 OVMax= 2.83D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.68510179324 Delta-E= -0.000000001542 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68510179324 IErMin=12 ErrMin= 7.36D-07 ErrMax= 7.36D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-05 0.969D-04 0.327D-04-0.398D-03-0.220D-02-0.467D-02 Coeff-Com: -0.113D-01-0.294D-02 0.636D-01 0.193D+00 0.268D+00 0.497D+00 Coeff: 0.440D-05 0.969D-04 0.327D-04-0.398D-03-0.220D-02-0.467D-02 Coeff: -0.113D-01-0.294D-02 0.636D-01 0.193D+00 0.268D+00 0.497D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=6.94D-06 DE=-1.54D-09 OVMax= 9.27D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.68510179342 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68510179342 IErMin=13 ErrMin= 4.39D-07 ErrMax= 4.39D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-06 0.984D-04 0.495D-04-0.461D-04-0.583D-03-0.161D-02 Coeff-Com: -0.559D-02-0.558D-02 0.614D-02 0.453D-01 0.916D-01 0.353D+00 Coeff-Com: 0.518D+00 Coeff: -0.914D-06 0.984D-04 0.495D-04-0.461D-04-0.583D-03-0.161D-02 Coeff: -0.559D-02-0.558D-02 0.614D-02 0.453D-01 0.916D-01 0.353D+00 Coeff: 0.518D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=9.30D-06 DE=-1.81D-10 OVMax= 7.20D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.68510179346 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68510179346 IErMin=14 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-05 0.363D-04 0.210D-04 0.431D-04 0.570D-04-0.487D-04 Coeff-Com: -0.103D-02-0.245D-02-0.643D-02-0.104D-01 0.120D-01 0.796D-01 Coeff-Com: 0.299D+00 0.630D+00 Coeff: -0.145D-05 0.363D-04 0.210D-04 0.431D-04 0.570D-04-0.487D-04 Coeff: -0.103D-02-0.245D-02-0.643D-02-0.104D-01 0.120D-01 0.796D-01 Coeff: 0.299D+00 0.630D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=7.62D-07 DE=-4.09D-11 OVMax= 3.19D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.68510179347 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.68510179347 IErMin=15 ErrMin= 9.01D-08 ErrMax= 9.01D-08 EMaxC= 1.00D-01 BMatC= 8.29D-13 BMatP= 4.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-06 0.897D-05 0.591D-05 0.297D-04 0.106D-03 0.187D-03 Coeff-Com: 0.236D-05-0.809D-03-0.468D-02-0.127D-01-0.590D-02 0.580D-02 Coeff-Com: 0.931D-01 0.382D+00 0.543D+00 Coeff: -0.757D-06 0.897D-05 0.591D-05 0.297D-04 0.106D-03 0.187D-03 Coeff: 0.236D-05-0.809D-03-0.468D-02-0.127D-01-0.590D-02 0.580D-02 Coeff: 0.931D-01 0.382D+00 0.543D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.41D-06 DE=-1.50D-11 OVMax= 1.38D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.68510179348 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.68510179348 IErMin=16 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 8.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-06 0.110D-05 0.137D-05 0.158D-04 0.735D-04 0.144D-03 Coeff-Com: 0.161D-03-0.237D-03-0.267D-02-0.775D-02-0.633D-02-0.722D-02 Coeff-Com: 0.265D-01 0.168D+00 0.339D+00 0.490D+00 Coeff: -0.321D-06 0.110D-05 0.137D-05 0.158D-04 0.735D-04 0.144D-03 Coeff: 0.161D-03-0.237D-03-0.267D-02-0.775D-02-0.633D-02-0.722D-02 Coeff: 0.265D-01 0.168D+00 0.339D+00 0.490D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.46D-09 MaxDP=3.73D-07 DE=-2.73D-12 OVMax= 3.01D-07 SCF Done: E(RB+HF-LYP) = -1682.68510179 A.U. after 16 cycles Convg = 0.6461D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132865216113D+03 PE=-8.336083380191D+03 EE= 3.408227757713D+03 Leave Link 502 at Wed Apr 9 09:53:08 2008, MaxMem= 1258291200 cpu: 150.2 (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= 2747 LenP2D= 11406. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:53:17 2008, MaxMem= 1258291200 cpu: 25.0 (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 09:53:17 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 09:53:50 2008, MaxMem= 1258291200 cpu: 106.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.84097634D-02 1.13543087D-01 2.21475909D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005568573 -0.022495490 -0.001739377 2 29 0.000579351 0.000766457 0.002138883 3 29 -0.000169917 0.006177715 -0.002812621 4 29 -0.004329925 0.005011146 -0.001475797 5 29 -0.000709431 0.004340266 0.001417822 6 29 -0.001046062 0.005862569 -0.000442962 7 29 0.000469276 0.000808036 0.002101959 8 29 -0.002275460 0.005416860 -0.000054500 9 6 0.003552652 0.045874636 0.051139832 10 8 -0.001639057 -0.051762195 -0.050273239 ------------------------------------------------------------------- Cartesian Forces: Max 0.051762195 RMS 0.018864732 Leave Link 716 at Wed Apr 9 09:53:50 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 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 Trust test= 6.34D-01 RLast= 1.28D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00584 0.02765 0.03401 0.06616 0.08150 Eigenvalues --- 0.09363 0.09373 0.10478 0.11016 0.11359 Eigenvalues --- 0.12364 0.14395 0.15493 0.15610 0.18643 Eigenvalues --- 0.19992 0.21491 0.23428 0.25419 0.30591 Eigenvalues --- 0.81816 0.84812 0.90029 1.51532 RFO step: Lambda=-1.90225931D-02. Quartic linear search produced a step of 0.42233. TrRot= 0.000025 -0.000088 -0.000035 -1.282833 -0.001079 1.283222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.04025 0.00557 0.01119 0.01022 0.02212 -0.01813 Y1 -1.99964 -0.02250 -0.02700 -0.02373 -0.05043 -2.05007 Z1 0.35376 -0.00174 0.01178 0.00997 0.02383 0.37759 X2 4.30855 0.00058 0.00919 0.02622 0.03631 4.34486 Y2 -1.77064 0.00077 0.16079 -0.05222 0.10941 -1.66123 Z2 -0.82880 0.00214 0.07829 0.00949 0.09079 -0.73801 X3 0.80853 -0.00017 -0.02690 0.02721 0.00146 0.80999 Y3 -0.14458 0.00618 0.07552 -0.01206 0.05996 -0.08462 Z3 -3.58083 -0.00281 0.03709 -0.05119 -0.01381 -3.59463 X4 -3.61128 -0.00433 0.00355 -0.04007 -0.03530 -3.64658 Y4 -1.37719 0.00501 0.08415 -0.03211 0.04826 -1.32893 Z4 -2.19395 -0.00148 0.02742 -0.02992 -0.00228 -2.19623 X5 1.03131 -0.00071 -0.04081 0.00978 -0.03204 0.99927 Y5 -1.13398 0.00434 0.14001 0.03704 0.18208 -0.95190 Z5 4.52517 0.00142 -0.00753 0.06137 0.05510 4.58027 X6 1.50809 -0.00105 0.00199 -0.01117 -0.01026 1.49783 Y6 2.13085 0.00586 -0.00459 0.07852 0.07527 2.20612 Z6 0.87863 -0.00044 -0.08349 0.01996 -0.06539 0.81324 X7 -3.82607 0.00047 -0.04109 0.01467 -0.02542 -3.85149 Y7 -4.04170 0.00081 0.14606 -0.05711 0.08926 -3.95244 Z7 1.72429 0.00210 0.09393 0.01257 0.10938 1.83367 X8 -2.80091 -0.00228 -0.04382 -0.01977 -0.06462 -2.86552 Y8 0.92853 0.00542 -0.01761 0.07389 0.05735 0.98588 Z8 2.23629 -0.00005 -0.06814 0.02240 -0.04768 2.18861 X9 1.67505 0.00355 0.08653 0.00765 0.09679 1.77184 Y9 -7.28185 0.04587 -0.32706 0.02369 -0.30159 -7.58343 Z9 1.12242 0.05114 -0.01503 0.03969 0.03301 1.15543 X10 1.65677 -0.00164 0.04018 -0.03296 0.01096 1.66773 Y10 -8.87332 -0.05176 -0.23027 -0.03933 -0.26957 -9.14289 Z10 -0.32284 -0.05027 -0.07432 -0.11857 -0.18296 -0.50579 Item Value Threshold Converged? Maximum Force 0.051762 0.000450 NO RMS Force 0.018865 0.000300 NO Maximum Displacement 0.301585 0.001800 NO RMS Displacement 0.102916 0.001200 NO Predicted change in Energy=-6.524282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:53:50 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 -0.009595 -1.084850 0.199812 2 29 0 2.299200 -0.879085 -0.390538 3 29 0 0.428630 -0.044780 -1.902198 4 29 0 -1.929688 -0.703239 -1.162195 5 29 0 0.528790 -0.503724 2.423772 6 29 0 0.792619 1.167428 0.430349 7 29 0 -2.038122 -2.091543 0.970335 8 29 0 -1.516370 0.521704 1.158164 9 6 0 0.937618 -4.012980 0.611426 10 8 0 0.882527 -4.838207 -0.267654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.391941 0.000000 3 Cu 2.385840 2.545627 0.000000 4 Cu 2.384837 4.302310 2.557897 0.000000 5 Cu 2.360840 3.345980 4.351400 4.352365 0.000000 6 Cu 2.401968 2.670553 2.653811 3.666953 2.614591 7 Cu 2.392083 4.704720 4.304132 2.546926 3.350028 8 Cu 2.402047 4.349628 3.670116 2.656197 2.614565 9 C 3.104929 3.560777 4.724827 4.724570 3.970721 10 O 3.886142 4.206746 5.084752 5.080031 5.114358 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.350353 0.000000 8 Cu 2.505615 2.671435 0.000000 9 C 5.185599 3.560304 5.185012 0.000000 10 O 6.046730 4.196066 6.042873 1.206986 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): 0.3026630 0.2657838 0.2567927 Leave Link 202 at Wed Apr 9 09:53:51 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 2088.5440128554 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 09:53:51 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= 2741 LenP2D= 11299. 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 09:53:55 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 09:53:55 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= -1504.40873378963 Leave Link 401 at Wed Apr 9 09:53:58 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. 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= -1682.67743500862 DIIS: error= 7.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67743500862 IErMin= 1 ErrMin= 7.68D-03 ErrMax= 7.68D-03 EMaxC= 1.00D-01 BMatC= 7.76D-03 BMatP= 7.76D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.130 Goal= None Shift= 0.000 GapD= 0.130 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.95D-03 MaxDP=3.33D-01 OVMax= 3.82D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.68823802990 Delta-E= -0.010803021287 Rises=F Damp=F DIIS: error= 5.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68823802990 IErMin= 2 ErrMin= 5.00D-03 ErrMax= 5.00D-03 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 7.76D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.00D-02 Coeff-Com: 0.294D+00 0.706D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.279D+00 0.721D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.54D-04 MaxDP=3.03D-02 DE=-1.08D-02 OVMax= 3.57D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.68524336482 Delta-E= 0.002994665087 Rises=F Damp=F DIIS: error= 8.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.68823802990 IErMin= 2 ErrMin= 5.00D-03 ErrMax= 8.47D-03 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.80D-02 WtEn= 9.02D-01 Coeff-Com: -0.302D-02 0.614D+00 0.389D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.296D-03 0.649D+00 0.351D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=1.62D-02 DE= 2.99D-03 OVMax= 1.96D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69031989758 Delta-E= -0.005076532763 Rises=F Damp=F DIIS: error= 7.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69031989758 IErMin= 4 ErrMin= 7.56D-04 ErrMax= 7.56D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.56D-03 Coeff-Com: -0.178D-01 0.325D+00 0.168D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.177D-01 0.323D+00 0.167D+00 0.528D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=1.35D-02 DE=-5.08D-03 OVMax= 8.34D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69044742479 Delta-E= -0.000127527206 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69044742479 IErMin= 5 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: -0.109D-01 0.137D+00 0.675D-01 0.369D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.109D+00 0.891D+00 Coeff: -0.109D-01 0.137D+00 0.673D-01 0.368D+00 0.439D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=3.63D-03 DE=-1.28D-04 OVMax= 1.61D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.69046686617 Delta-E= -0.000019441381 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69046686617 IErMin= 6 ErrMin= 9.08D-05 ErrMax= 9.08D-05 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 2.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.277D-01 0.117D-01 0.164D+00 0.321D+00 0.479D+00 Coeff: -0.352D-02 0.277D-01 0.117D-01 0.164D+00 0.321D+00 0.479D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=4.81D-04 DE=-1.94D-05 OVMax= 1.65D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.69047135869 Delta-E= -0.000004492524 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69047135869 IErMin= 7 ErrMin= 4.17D-05 ErrMax= 4.17D-05 EMaxC= 1.00D-01 BMatC= 5.60D-07 BMatP= 4.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-03-0.242D-02-0.340D-02 0.493D-01 0.133D+00 0.316D+00 Coeff-Com: 0.508D+00 Coeff: -0.478D-03-0.242D-02-0.340D-02 0.493D-01 0.133D+00 0.316D+00 Coeff: 0.508D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=4.18D-04 DE=-4.49D-06 OVMax= 5.36D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.69047197434 Delta-E= -0.000000615652 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69047197434 IErMin= 8 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 5.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-05-0.491D-02-0.393D-02 0.155D-01 0.562D-01 0.160D+00 Coeff-Com: 0.365D+00 0.412D+00 Coeff: 0.930D-05-0.491D-02-0.393D-02 0.155D-01 0.562D-01 0.160D+00 Coeff: 0.365D+00 0.412D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=2.25D-04 DE=-6.16D-07 OVMax= 1.34D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.69047207443 Delta-E= -0.000000100088 Rises=F Damp=F DIIS: error= 5.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69047207443 IErMin= 9 ErrMin= 5.74D-06 ErrMax= 5.74D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 9.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.390D-02-0.258D-02-0.109D-02 0.157D-01 0.588D-01 Coeff-Com: 0.176D+00 0.280D+00 0.477D+00 Coeff: 0.163D-03-0.390D-02-0.258D-02-0.109D-02 0.157D-01 0.588D-01 Coeff: 0.176D+00 0.280D+00 0.477D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.51D-05 DE=-1.00D-07 OVMax= 9.32D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.69047208834 Delta-E= -0.000000013905 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69047208834 IErMin=10 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.215D-02-0.134D-02-0.422D-02 0.484D-03 0.137D-01 Coeff-Com: 0.673D-01 0.145D+00 0.363D+00 0.419D+00 Coeff: 0.128D-03-0.215D-02-0.134D-02-0.422D-02 0.484D-03 0.137D-01 Coeff: 0.673D-01 0.145D+00 0.363D+00 0.419D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=7.12D-05 DE=-1.39D-08 OVMax= 2.42D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69047209172 Delta-E= -0.000000003383 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69047209172 IErMin=11 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 4.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.218D-03-0.162D-03-0.214D-02-0.350D-02-0.451D-02 Coeff-Com: -0.535D-02 0.112D-01 0.796D-01 0.295D+00 0.630D+00 Coeff: 0.270D-04-0.218D-03-0.162D-03-0.214D-02-0.350D-02-0.451D-02 Coeff: -0.535D-02 0.112D-01 0.796D-01 0.295D+00 0.630D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=2.61D-05 DE=-3.38D-09 OVMax= 2.76D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.69047209243 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69047209243 IErMin=12 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05 0.930D-04 0.480D-04-0.293D-03-0.108D-02-0.211D-02 Coeff-Com: -0.613D-02-0.134D-01-0.495D-02 0.791D-01 0.266D+00 0.683D+00 Coeff: 0.205D-05 0.930D-04 0.480D-04-0.293D-03-0.108D-02-0.211D-02 Coeff: -0.613D-02-0.134D-01-0.495D-02 0.791D-01 0.266D+00 0.683D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=5.25D-06 DE=-7.10D-10 OVMax= 8.43D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69047209249 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69047209249 IErMin=13 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-05 0.689D-04 0.419D-04-0.547D-05-0.395D-03-0.749D-03 Coeff-Com: -0.299D-02-0.844D-02-0.900D-02 0.193D-01 0.101D+00 0.379D+00 Coeff-Com: 0.522D+00 Coeff: -0.102D-05 0.689D-04 0.419D-04-0.547D-05-0.395D-03-0.749D-03 Coeff: -0.299D-02-0.844D-02-0.900D-02 0.193D-01 0.101D+00 0.379D+00 Coeff: 0.522D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=1.96D-06 DE=-5.78D-11 OVMax= 2.02D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.69047209249 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69047209249 IErMin=14 ErrMin= 6.60D-08 ErrMax= 6.60D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05 0.338D-04 0.248D-04 0.974D-04 0.150D-05 0.545D-05 Coeff-Com: -0.792D-03-0.337D-02-0.786D-02-0.989D-02 0.106D-02 0.968D-01 Coeff-Com: 0.433D+00 0.491D+00 Coeff: -0.210D-05 0.338D-04 0.248D-04 0.974D-04 0.150D-05 0.545D-05 Coeff: -0.792D-03-0.337D-02-0.786D-02-0.989D-02 0.106D-02 0.968D-01 Coeff: 0.433D+00 0.491D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=9.13D-07 DE=-2.27D-12 OVMax= 1.56D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.69047209249 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69047209249 IErMin=15 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.140D-04 0.120D-04 0.609D-04 0.555D-04 0.779D-04 Coeff-Com: -0.133D-03-0.124D-02-0.407D-02-0.843D-02-0.119D-01 0.170D-01 Coeff-Com: 0.230D+00 0.310D+00 0.468D+00 Coeff: -0.132D-05 0.140D-04 0.120D-04 0.609D-04 0.555D-04 0.779D-04 Coeff: -0.133D-03-0.124D-02-0.407D-02-0.843D-02-0.119D-01 0.170D-01 Coeff: 0.230D+00 0.310D+00 0.468D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.92D-07 DE=-4.55D-12 OVMax= 5.89D-07 SCF Done: E(RB+HF-LYP) = -1682.69047209 A.U. after 15 cycles Convg = 0.9428D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132664840000D+03 PE=-8.288528370871D+03 EE= 3.384629045923D+03 Leave Link 502 at Wed Apr 9 09:54:40 2008, MaxMem= 1258291200 cpu: 144.7 (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= 2741 LenP2D= 11299. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:54:48 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 09:54:49 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 09:55:16 2008, MaxMem= 1258291200 cpu: 104.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.34750845D-02 3.46907943D-01 2.28689903D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.004082774 -0.015984668 -0.001010292 2 29 -0.001721948 0.000164267 0.001644047 3 29 -0.000823202 0.004067672 0.001279215 4 29 -0.000677960 0.004068384 0.001267304 5 29 -0.002122241 0.004269065 -0.003064344 6 29 -0.004093369 0.001594663 0.000395098 7 29 0.002045743 0.001202666 0.000388841 8 29 0.002319437 0.003318641 -0.001611171 9 6 -0.000934776 -0.045693976 -0.042189205 10 8 0.001925541 0.042993287 0.042900506 ------------------------------------------------------------------- Cartesian Forces: Max 0.045693976 RMS 0.016282960 Leave Link 716 at Wed Apr 9 09:55:16 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= 8.23D-01 RLast= 5.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00924 0.02769 0.03519 0.06619 0.08140 Eigenvalues --- 0.09372 0.09374 0.10466 0.11017 0.11351 Eigenvalues --- 0.12363 0.14387 0.15406 0.15606 0.18432 Eigenvalues --- 0.19986 0.21480 0.23413 0.25419 0.30600 Eigenvalues --- 0.81753 0.84705 0.89729 1.53039 RFO step: Lambda=-1.43014805D-02. Quartic linear search produced a step of -0.23810. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.638 TrRot= -0.012286 0.044604 0.000396 1.835443 0.002313 -1.834777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01813 0.00408 -0.00527 0.02350 0.00714 -0.01099 Y1 -2.05007 -0.01598 0.01201 -0.09040 -0.03295 -2.08302 Z1 0.37759 -0.00101 -0.00567 -0.00251 -0.00304 0.37455 X2 4.34486 -0.00172 -0.00864 -0.01436 -0.03393 4.31093 Y2 -1.66123 0.00016 -0.02605 0.22995 0.24994 -1.41129 Z2 -0.73801 0.00164 -0.02162 0.11419 0.09883 -0.63918 X3 0.80999 -0.00082 -0.00035 -0.05705 -0.06760 0.74239 Y3 -0.08462 0.00407 -0.01428 0.14024 0.16330 0.07868 Z3 -3.59463 0.00128 0.00329 0.10987 0.11392 -3.48071 X4 -3.64658 -0.00068 0.00841 0.03185 0.03003 -3.61655 Y4 -1.32893 0.00407 -0.01149 0.16659 0.19258 -1.13635 Z4 -2.19623 0.00127 0.00054 0.08188 0.08327 -2.11296 X5 0.99927 -0.00212 0.00763 -0.07138 -0.07819 0.92107 Y5 -0.95190 0.00427 -0.04335 0.16027 0.17214 -0.77976 Z5 4.58027 -0.00306 -0.01312 -0.08803 -0.09833 4.48193 X6 1.49783 -0.00409 0.00244 -0.00770 -0.01937 1.47846 Y6 2.20612 0.00159 -0.01792 -0.06968 -0.04045 2.16567 Z6 0.81324 0.00040 0.01557 -0.12958 -0.11744 0.69580 X7 -3.85149 0.00205 0.00605 -0.04061 -0.04551 -3.89701 Y7 -3.95244 0.00120 -0.02125 0.22453 0.24961 -3.70283 Z7 1.83367 0.00039 -0.02604 0.12157 0.10194 1.93561 X8 -2.86552 0.00232 0.01539 -0.02993 -0.02868 -2.89421 Y8 0.98588 0.00332 -0.01365 -0.07551 -0.04184 0.94404 Z8 2.18861 -0.00161 0.01135 -0.12100 -0.11300 2.07561 X9 1.77184 -0.00093 -0.02305 0.14614 0.11557 1.88741 Y9 -7.58343 -0.04569 0.07181 -0.62751 -0.50744 -8.09088 Z9 1.15543 -0.04219 -0.00786 -0.08455 -0.07270 1.08272 X10 1.66773 0.00193 -0.00261 0.12876 0.12056 1.78829 Y10 -9.14289 0.04299 0.06418 -0.51374 -0.40489 -9.54778 Z10 -0.50579 0.04290 0.04356 -0.05990 0.00656 -0.49923 Item Value Threshold Converged? Maximum Force 0.045694 0.000450 NO RMS Force 0.016283 0.000300 NO Maximum Displacement 0.507442 0.001800 NO RMS Displacement 0.160173 0.001200 NO Predicted change in Energy=-1.524537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:55:17 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 -0.005814 -1.102288 0.198202 2 29 0 2.281244 -0.746820 -0.338240 3 29 0 0.392856 0.041636 -1.841913 4 29 0 -1.913797 -0.601329 -1.118131 5 29 0 0.487412 -0.412629 2.371737 6 29 0 0.782367 1.146022 0.368202 7 29 0 -2.062207 -1.959455 1.024279 8 29 0 -1.531548 0.499563 1.098367 9 6 0 0.998775 -4.281507 0.572953 10 8 0 0.946324 -5.052468 -0.264182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.375871 0.000000 3 Cu 2.372672 2.539430 0.000000 4 Cu 2.371517 4.269399 2.501582 0.000000 5 Cu 2.333057 3.267032 4.239121 4.240353 0.000000 6 Cu 2.388520 2.515660 2.501199 3.540017 2.555493 7 Cu 2.376108 4.710893 4.271622 2.540955 3.272441 8 Cu 2.388323 4.260833 3.543766 2.504184 2.555340 9 C 3.355156 3.868981 4.988816 4.988643 4.297131 10 O 4.089534 4.508448 5.361478 5.359306 5.356004 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.262162 0.000000 8 Cu 2.511026 2.516716 0.000000 9 C 5.435699 3.868492 5.434816 0.000000 10 O 6.232822 4.503123 6.230685 1.139266 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): 0.3052468 0.2727826 0.2539432 Leave Link 202 at Wed Apr 9 09:55:17 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 2113.1915426334 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 09:55:17 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= 2730 LenP2D= 11322. 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 09:55:21 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 09:55:21 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= -1520.44673505416 Leave Link 401 at Wed Apr 9 09:55:24 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. 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= -1682.68198459115 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68198459115 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 8.18D-03 BMatP= 8.18D-03 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.50D-03 MaxDP=2.22D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.63353437324 Delta-E= 3.048450217907 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.24D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.68198459115 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.24D-01 EMaxC= 1.00D+00 BMatC= 3.98D+00 BMatP= 8.18D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.308D-02 Coeff: 0.100D+01-0.308D-02 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.80D-03 MaxDP=1.79D-01 DE= 3.05D+00 OVMax= 1.52D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.69001227531 Delta-E= -3.056477902070 Rises=F Damp=F DIIS: error= 5.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69001227531 IErMin= 3 ErrMin= 5.52D-03 ErrMax= 5.52D-03 EMaxC= 1.00D+00 BMatC= 3.74D-03 BMatP= 8.18D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00 0.515D-02 0.656D+00 Coeff: 0.339D+00 0.515D-02 0.656D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.77D-04 MaxDP=3.00D-02 DE=-3.06D+00 OVMax= 3.27D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.68838348545 Delta-E= 0.001628789858 Rises=F Damp=F DIIS: error= 7.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69001227531 IErMin= 3 ErrMin= 5.52D-03 ErrMax= 7.96D-03 EMaxC= 1.00D+00 BMatC= 5.97D-03 BMatP= 3.74D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-01 0.666D-02 0.553D+00 0.395D+00 Coeff: 0.449D-01 0.666D-02 0.553D+00 0.395D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.34D-04 MaxDP=1.58D-02 DE= 1.63D-03 OVMax= 1.98D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.69302959772 Delta-E= -0.004646112270 Rises=F Damp=F DIIS: error= 9.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69302959772 IErMin= 5 ErrMin= 9.09D-04 ErrMax= 9.09D-04 EMaxC= 1.00D+00 BMatC= 2.63D-04 BMatP= 3.74D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02 0.453D-02 0.293D+00 0.251D+00 0.449D+00 Coeff: 0.295D-02 0.453D-02 0.293D+00 0.251D+00 0.449D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=4.21D-03 DE=-4.65D-03 OVMax= 3.96D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.69320418566 Delta-E= -0.000174587936 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69320418566 IErMin= 6 ErrMin= 4.93D-04 ErrMax= 4.93D-04 EMaxC= 1.00D+00 BMatC= 6.81D-05 BMatP= 2.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.256D-02 0.139D+00 0.134D+00 0.349D+00 0.380D+00 Coeff: -0.409D-02 0.256D-02 0.139D+00 0.134D+00 0.349D+00 0.380D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=2.41D-03 DE=-1.75D-04 OVMax= 1.48D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.69325177700 Delta-E= -0.000047591340 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69325177700 IErMin= 7 ErrMin= 9.01D-05 ErrMax= 9.01D-05 EMaxC= 1.00D+00 BMatC= 2.66D-06 BMatP= 6.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.896D-03 0.385D-01 0.424D-01 0.135D+00 0.206D+00 Coeff-Com: 0.580D+00 Coeff: -0.255D-02 0.896D-03 0.385D-01 0.424D-01 0.135D+00 0.206D+00 Coeff: 0.580D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=8.27D-04 DE=-4.76D-05 OVMax= 1.51D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.69325433739 Delta-E= -0.000002560390 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69325433739 IErMin= 8 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D+00 BMatC= 6.05D-07 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.481D-04-0.457D-02-0.334D-02 0.774D-02 0.368D-01 Coeff-Com: 0.351D+00 0.613D+00 Coeff: -0.214D-03 0.481D-04-0.457D-02-0.334D-02 0.774D-02 0.368D-01 Coeff: 0.351D+00 0.613D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=7.01D-04 DE=-2.56D-06 OVMax= 4.65D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.69325481951 Delta-E= -0.000000482122 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69325481951 IErMin= 9 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 6.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.201D-04-0.650D-02-0.579D-02-0.319D-02 0.127D-01 Coeff-Com: 0.211D+00 0.472D+00 0.319D+00 Coeff: 0.539D-04-0.201D-04-0.650D-02-0.579D-02-0.319D-02 0.127D-01 Coeff: 0.211D+00 0.472D+00 0.319D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=2.94D-04 DE=-4.82D-07 OVMax= 2.07D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.69325501882 Delta-E= -0.000000199304 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69325501882 IErMin=10 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D+00 BMatC= 6.22D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-04-0.240D-04-0.347D-02-0.334D-02-0.429D-02 0.149D-02 Coeff-Com: 0.794D-01 0.209D+00 0.186D+00 0.535D+00 Coeff: 0.672D-04-0.240D-04-0.347D-02-0.334D-02-0.429D-02 0.149D-02 Coeff: 0.794D-01 0.209D+00 0.186D+00 0.535D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=4.86D-05 DE=-1.99D-07 OVMax= 7.51D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69325502910 Delta-E= -0.000000010278 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69325502910 IErMin=11 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D+00 BMatC= 9.46D-10 BMatP= 6.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-05-0.765D-05 0.207D-03-0.292D-04-0.522D-03-0.258D-02 Coeff-Com: -0.109D-01-0.197D-01 0.198D-01 0.169D+00 0.845D+00 Coeff: -0.309D-05-0.765D-05 0.207D-03-0.292D-04-0.522D-03-0.258D-02 Coeff: -0.109D-01-0.197D-01 0.198D-01 0.169D+00 0.845D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=1.40D-05 DE=-1.03D-08 OVMax= 5.29D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.69325503106 Delta-E= -0.000000001969 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69325503106 IErMin=12 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D+00 BMatC= 6.49D-11 BMatP= 9.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-05-0.145D-05 0.284D-03 0.184D-03 0.583D-04-0.117D-02 Coeff-Com: -0.889D-02-0.228D-01-0.781D-02 0.267D-01 0.328D+00 0.685D+00 Coeff: -0.327D-05-0.145D-05 0.284D-03 0.184D-03 0.583D-04-0.117D-02 Coeff: -0.889D-02-0.228D-01-0.781D-02 0.267D-01 0.328D+00 0.685D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=8.04D-06 DE=-1.97D-09 OVMax= 1.96D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.69325503118 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69325503118 IErMin=12 ErrMin= 4.31D-07 ErrMax= 4.49D-07 EMaxC= 1.00D+00 BMatC= 6.97D-11 BMatP= 6.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-05 0.454D-07 0.204D-03 0.160D-03 0.118D-03-0.588D-03 Coeff-Com: -0.577D-02-0.159D-01-0.913D-02-0.550D-02 0.148D+00 0.525D+00 Coeff-Com: 0.363D+00 Coeff: -0.224D-05 0.454D-07 0.204D-03 0.160D-03 0.118D-03-0.588D-03 Coeff: -0.577D-02-0.159D-01-0.913D-02-0.550D-02 0.148D+00 0.525D+00 Coeff: 0.363D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=1.10D-06 DE=-1.17D-10 OVMax= 4.88D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.69325503125 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69325503125 IErMin=14 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D+00 BMatC= 5.88D-12 BMatP= 6.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.412D-06 0.790D-04 0.752D-04 0.605D-04-0.126D-03 Coeff-Com: -0.186D-02-0.637D-02-0.519D-02-0.106D-01 0.319D-01 0.240D+00 Coeff-Com: 0.228D+00 0.524D+00 Coeff: -0.107D-05 0.412D-06 0.790D-04 0.752D-04 0.605D-04-0.126D-03 Coeff: -0.186D-02-0.637D-02-0.519D-02-0.106D-01 0.319D-01 0.240D+00 Coeff: 0.228D+00 0.524D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=9.30D-07 DE=-6.78D-11 OVMax= 3.56D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.69325503126 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69325503126 IErMin=15 ErrMin= 6.69D-08 ErrMax= 6.69D-08 EMaxC= 1.00D+00 BMatC= 1.06D-12 BMatP= 5.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-07 0.271D-06-0.153D-04-0.248D-05 0.397D-05 0.998D-04 Coeff-Com: 0.667D-03 0.905D-03-0.945D-03-0.658D-02-0.264D-01-0.984D-02 Coeff-Com: 0.286D-01 0.341D+00 0.673D+00 Coeff: 0.655D-07 0.271D-06-0.153D-04-0.248D-05 0.397D-05 0.998D-04 Coeff: 0.667D-03 0.905D-03-0.945D-03-0.658D-02-0.264D-01-0.984D-02 Coeff: 0.286D-01 0.341D+00 0.673D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=5.62D-07 DE=-1.41D-11 OVMax= 2.33D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.69325503127 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.69D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.69325503127 IErMin=16 ErrMin= 3.69D-08 ErrMax= 3.69D-08 EMaxC= 1.00D+00 BMatC= 4.22D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-06 0.151D-06-0.182D-04-0.980D-05-0.537D-05 0.808D-04 Coeff-Com: 0.666D-03 0.123D-02-0.157D-03-0.325D-02-0.203D-01-0.273D-01 Coeff-Com: -0.103D-01 0.153D+00 0.492D+00 0.414D+00 Coeff: 0.175D-06 0.151D-06-0.182D-04-0.980D-05-0.537D-05 0.808D-04 Coeff: 0.666D-03 0.123D-02-0.157D-03-0.325D-02-0.203D-01-0.273D-01 Coeff: -0.103D-01 0.153D+00 0.492D+00 0.414D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=1.73D-07 DE=-6.37D-12 OVMax= 7.49D-07 SCF Done: E(RB+HF-LYP) = -1682.69325503 A.U. after 16 cycles Convg = 0.9455D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132706073828D+03 PE=-8.337177873655D+03 EE= 3.408587002162D+03 Leave Link 502 at Wed Apr 9 09:56:08 2008, MaxMem= 1258291200 cpu: 149.7 (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= 2730 LenP2D= 11322. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:56:16 2008, MaxMem= 1258291200 cpu: 23.7 (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 09:56:16 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 09:56:50 2008, MaxMem= 1258291200 cpu: 104.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.41793063D-02 1.11007534D-01 1.43745418D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005433016 -0.022434140 -0.002540733 2 29 0.003005441 -0.004105572 0.000411544 3 29 0.000007425 0.004040263 -0.005439016 4 29 -0.004837394 0.002683033 -0.003807574 5 29 -0.000297442 0.004097486 0.002632820 6 29 -0.005075441 0.010181874 0.004514330 7 29 0.000085061 -0.004805595 0.001237245 8 29 0.001114531 0.011801336 0.002514912 9 6 0.004068672 0.039513563 0.047234068 10 8 -0.003503869 -0.040972248 -0.046757596 ------------------------------------------------------------------- Cartesian Forces: Max 0.047234068 RMS 0.017017268 Leave Link 716 at Wed Apr 9 09:56:50 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 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 Trust test= 1.83D-01 RLast= 8.77D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00925 0.02771 0.03494 0.06615 0.08098 Eigenvalues --- 0.09358 0.09370 0.10455 0.11015 0.11324 Eigenvalues --- 0.12363 0.14346 0.15395 0.15604 0.18372 Eigenvalues --- 0.19973 0.21461 0.23410 0.25407 0.30600 Eigenvalues --- 0.81682 0.84652 0.89707 1.53031 RFO step: Lambda=-9.65186176D-03. Quartic linear search produced a step of -0.36064. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.128 TrRot= -0.006171 0.022470 0.000269 1.838633 0.001281 -1.838257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01099 0.00543 -0.00258 0.01179 0.00371 -0.00727 Y1 -2.08302 -0.02243 0.01188 -0.04277 -0.00795 -2.09097 Z1 0.37455 -0.00254 0.00110 0.00062 0.00460 0.37915 X2 4.31093 0.00301 0.01224 -0.00162 0.00518 4.31611 Y2 -1.41129 -0.00411 -0.09014 0.11573 0.04892 -1.36236 Z2 -0.63918 0.00041 -0.03564 0.05760 0.02541 -0.61377 X3 0.74239 0.00001 0.02438 -0.02635 -0.00699 0.73540 Y3 0.07868 0.00404 -0.05889 0.06417 0.02374 0.10242 Z3 -3.48071 -0.00544 -0.04108 0.04956 0.00890 -3.47181 X4 -3.61655 -0.00484 -0.01083 0.01453 -0.00133 -3.61789 Y4 -1.13635 0.00268 -0.06945 0.07618 0.02524 -1.11111 Z4 -2.11296 -0.00381 -0.03003 0.03670 0.00711 -2.10585 X5 0.92107 -0.00030 0.02820 -0.03467 -0.01387 0.90720 Y5 -0.77976 0.00410 -0.06208 0.08529 0.05156 -0.72820 Z5 4.48193 0.00263 0.03546 -0.03614 0.00083 4.48276 X6 1.47846 -0.00508 0.00699 -0.00333 -0.00355 1.47491 Y6 2.16567 0.01018 0.01459 -0.02895 0.00950 2.17517 Z6 0.69580 0.00451 0.04235 -0.06375 -0.02329 0.67251 X7 -3.89701 0.00009 0.01641 -0.02402 -0.01306 -3.91006 Y7 -3.70283 -0.00481 -0.09002 0.11011 0.04352 -3.65932 Z7 1.93561 0.00124 -0.03676 0.06425 0.03098 1.96659 X8 -2.89421 0.00111 0.01034 -0.01771 -0.01459 -2.90879 Y8 0.94404 0.01180 0.01509 -0.03292 0.00609 0.95013 Z8 2.07561 0.00251 0.04075 -0.05849 -0.01959 2.05602 X9 1.88741 0.00407 -0.04168 0.07502 0.02990 1.91731 Y9 -8.09088 0.03951 0.18300 -0.31441 -0.10688 -8.19776 Z9 1.08272 0.04723 0.02622 -0.03807 -0.00077 1.08195 X10 1.78829 -0.00350 -0.04348 0.06044 0.01461 1.80290 Y10 -9.54778 -0.04097 0.14602 -0.26224 -0.09374 -9.64152 Z10 -0.49923 -0.04676 -0.00237 -0.04464 -0.03418 -0.53341 Item Value Threshold Converged? Maximum Force 0.047234 0.000450 NO RMS Force 0.017017 0.000300 NO Maximum Displacement 0.106880 0.001800 NO RMS Displacement 0.033757 0.001200 NO Predicted change in Energy=-1.271252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:56:51 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 -0.003849 -1.106493 0.200637 2 29 0 2.283985 -0.720932 -0.324795 3 29 0 0.389155 0.054196 -1.837204 4 29 0 -1.914503 -0.587973 -1.114367 5 29 0 0.480070 -0.385346 2.372176 6 29 0 0.780487 1.151050 0.355880 7 29 0 -2.069117 -1.936426 1.040672 8 29 0 -1.539267 0.502788 1.087998 9 6 0 1.014597 -4.338066 0.572545 10 8 0 0.954052 -5.102073 -0.282268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.378849 0.000000 3 Cu 2.377908 2.545307 0.000000 4 Cu 2.376699 4.274155 2.498342 0.000000 5 Cu 2.338763 3.261959 4.233243 4.234504 0.000000 6 Cu 2.394949 2.495624 2.483112 3.528286 2.552688 7 Cu 2.379029 4.721379 4.276429 2.546846 3.267584 8 Cu 2.394723 4.255670 3.532259 2.486157 2.552570 9 C 3.408609 3.937032 5.048766 5.048613 4.375886 10 O 4.137081 4.578748 5.415169 5.412772 5.433070 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.256958 0.000000 8 Cu 2.517439 2.496546 0.000000 9 C 5.498376 3.936534 5.497433 0.000000 10 O 6.287997 4.572859 6.285598 1.148076 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): 0.3034972 0.2726302 0.2519500 Leave Link 202 at Wed Apr 9 09:56:51 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 2111.3475535812 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 09:56:51 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= 2727 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 09:56:54 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:56:54 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= -1520.38629301424 Leave Link 401 at Wed Apr 9 09:56:57 2008, MaxMem= 1258291200 cpu: 7.8 (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= -1682.69391234660 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69391234660 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.30D-04 MaxDP=6.25D-02 OVMax= 8.58D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.69415051663 Delta-E= -0.000238170032 Rises=F Damp=T DIIS: error= 6.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69415051663 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 6.12D-04 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.754D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.749D+00 0.175D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.15D-04 MaxDP=3.55D-02 DE=-2.38D-04 OVMax= 6.56D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.69430090404 Delta-E= -0.000150387411 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69430090404 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 7.49D-05 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: -0.689D+00 0.135D+01 0.339D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D+00 0.308D+00 0.849D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=6.81D-03 DE=-1.50D-04 OVMax= 9.41D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.69393039629 Delta-E= 0.000370507758 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69430090404 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 7.49D-05 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.355D+00 0.673D+00 0.516D+00 0.166D+00 Coeff-En: 0.000D+00 0.000D+00 0.739D+00 0.261D+00 Coeff: -0.623D-01 0.118D+00 0.700D+00 0.244D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=3.33D-03 DE= 3.71D-04 OVMax= 4.15D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69439571329 Delta-E= -0.000465316999 Rises=F Damp=F DIIS: error= 5.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69439571329 IErMin= 5 ErrMin= 5.35D-04 ErrMax= 5.35D-04 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 7.49D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 Coeff-Com: -0.787D-01 0.139D+00 0.461D+00 0.137D+00 0.342D+00 Coeff-En: 0.000D+00 0.000D+00 0.213D+00 0.000D+00 0.787D+00 Coeff: -0.782D-01 0.138D+00 0.459D+00 0.137D+00 0.344D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=1.14D-03 DE=-4.65D-04 OVMax= 1.61D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.69441726844 Delta-E= -0.000021555157 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69441726844 IErMin= 6 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 2.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-02-0.226D-01 0.241D+00 0.668D-01 0.263D+00 0.444D+00 Coeff: 0.846D-02-0.226D-01 0.241D+00 0.668D-01 0.263D+00 0.444D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=2.49D-04 DE=-2.16D-05 OVMax= 2.94D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.69441749431 Delta-E= -0.000000225865 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69441749431 IErMin= 7 ErrMin= 6.85D-06 ErrMax= 6.85D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01-0.375D-01 0.726D-01 0.201D-01 0.102D+00 0.267D+00 Coeff-Com: 0.558D+00 Coeff: 0.186D-01-0.375D-01 0.726D-01 0.201D-01 0.102D+00 0.267D+00 Coeff: 0.558D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=4.21D-05 DE=-2.26D-07 OVMax= 3.73D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.69441750583 Delta-E= -0.000000011525 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69441750583 IErMin= 8 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.255D-01 0.241D-01 0.684D-02 0.427D-01 0.150D+00 Coeff-Com: 0.418D+00 0.371D+00 Coeff: 0.130D-01-0.255D-01 0.241D-01 0.684D-02 0.427D-01 0.150D+00 Coeff: 0.418D+00 0.371D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=1.28D-05 DE=-1.15D-08 OVMax= 2.79D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.69441750941 Delta-E= -0.000000003580 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69441750941 IErMin= 9 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-02-0.759D-02 0.300D-03 0.386D-04 0.617D-02 0.389D-01 Coeff-Com: 0.120D+00 0.217D+00 0.621D+00 Coeff: 0.393D-02-0.759D-02 0.300D-03 0.386D-04 0.617D-02 0.389D-01 Coeff: 0.120D+00 0.217D+00 0.621D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=8.84D-06 DE=-3.58D-09 OVMax= 1.57D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.69441750966 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69441750966 IErMin=10 ErrMin= 4.77D-07 ErrMax= 4.77D-07 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-03-0.162D-02-0.381D-02-0.111D-02-0.235D-02 0.432D-02 Coeff-Com: 0.264D-01 0.919D-01 0.456D+00 0.429D+00 Coeff: 0.878D-03-0.162D-02-0.381D-02-0.111D-02-0.235D-02 0.432D-02 Coeff: 0.264D-01 0.919D-01 0.456D+00 0.429D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.99D-06 DE=-2.48D-10 OVMax= 3.44D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.69441750974 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69441750974 IErMin=11 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 7.21D-12 BMatP= 8.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.470D-03-0.208D-02-0.614D-03-0.218D-02-0.479D-02 Coeff-Com: -0.571D-02 0.704D-02 0.159D+00 0.253D+00 0.596D+00 Coeff: -0.221D-03 0.470D-03-0.208D-02-0.614D-03-0.218D-02-0.479D-02 Coeff: -0.571D-02 0.704D-02 0.159D+00 0.253D+00 0.596D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=1.28D-06 DE=-7.73D-11 OVMax= 2.53D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.69441750974 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1682.69441750974 IErMin=12 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 9.14D-13 BMatP= 7.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.448D-03-0.600D-03-0.177D-03-0.826D-03-0.285D-02 Coeff-Com: -0.660D-02-0.413D-02 0.270D-01 0.753D-01 0.322D+00 0.591D+00 Coeff: -0.224D-03 0.448D-03-0.600D-03-0.177D-03-0.826D-03-0.285D-02 Coeff: -0.660D-02-0.413D-02 0.270D-01 0.753D-01 0.322D+00 0.591D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=3.72D-07 DE= 9.09D-13 OVMax= 1.23D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69441750975 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69441750975 IErMin=13 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 9.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.231D-03-0.116D-03-0.306D-04-0.268D-03-0.127D-02 Coeff-Com: -0.378D-02-0.426D-02-0.375D-02 0.141D-01 0.142D+00 0.388D+00 Coeff-Com: 0.469D+00 Coeff: -0.118D-03 0.231D-03-0.116D-03-0.306D-04-0.268D-03-0.127D-02 Coeff: -0.378D-02-0.426D-02-0.375D-02 0.141D-01 0.142D+00 0.388D+00 Coeff: 0.469D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=2.41D-07 DE=-9.09D-12 OVMax= 3.41D-07 SCF Done: E(RB+HF-LYP) = -1682.69441751 A.U. after 13 cycles Convg = 0.6205D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132659702407D+03 PE=-8.333395372488D+03 EE= 3.406693698991D+03 Leave Link 502 at Wed Apr 9 09:57:36 2008, MaxMem= 1258291200 cpu: 129.6 (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= 2727 LenP2D= 11296. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:57:47 2008, MaxMem= 1258291200 cpu: 23.7 (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 09:57:47 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 09:58:13 2008, MaxMem= 1258291200 cpu: 103.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.12619994D-03 1.31230438D-01 1.42265189D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005423697 -0.022110445 -0.002352723 2 29 0.003142256 -0.004850534 0.000194412 3 29 -0.000040151 0.003544204 -0.005808388 4 29 -0.004775421 0.002236812 -0.004202134 5 29 -0.000411081 0.004089929 0.002261770 6 29 -0.005828881 0.010801900 0.005467886 7 29 0.000215727 -0.005544447 0.001027720 8 29 0.001849575 0.012849985 0.002982858 9 6 0.003189377 0.025374233 0.032092753 10 8 -0.002765098 -0.026391637 -0.031664154 ------------------------------------------------------------------- Cartesian Forces: Max 0.032092753 RMS 0.012181450 Leave Link 716 at Wed Apr 9 09:58:14 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 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 Trust test= 9.14D-01 RLast= 1.85D-01 DXMaxT set to 5.55D-01 Eigenvalues --- -0.00266 0.02770 0.03532 0.06415 0.08090 Eigenvalues --- 0.09359 0.09370 0.10454 0.11023 0.11319 Eigenvalues --- 0.12363 0.14337 0.15388 0.15602 0.18361 Eigenvalues --- 0.19968 0.21457 0.23407 0.25405 0.30604 Eigenvalues --- 0.81665 0.84637 0.89703 1.53180 RFO step: Lambda=-9.38081746D-03. Quartic linear search produced a step of 1.67714. TrRot= 0.004784 -0.017502 -0.000233 -0.236523 -0.000059 0.236566 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00727 0.00542 0.00623 0.00038 0.01146 0.00419 Y1 -2.09097 -0.02211 -0.01333 0.00290 -0.02792 -2.11888 Z1 0.37915 -0.00235 0.00772 0.00241 0.00992 0.38907 X2 4.31611 0.00314 0.00869 0.04036 0.05393 4.37004 Y2 -1.36236 -0.00485 0.08205 -0.18100 -0.11628 -1.47864 Z2 -0.61377 0.00019 0.04261 -0.05458 -0.01194 -0.62571 X3 0.73540 -0.00004 -0.01173 0.04913 0.04239 0.77778 Y3 0.10242 0.00354 0.03981 -0.08281 -0.06052 0.04190 Z3 -3.47181 -0.00581 0.01492 -0.11054 -0.09581 -3.56762 X4 -3.61789 -0.00478 -0.00224 -0.05415 -0.05143 -3.66932 Y4 -1.11111 0.00224 0.04233 -0.11192 -0.08728 -1.19839 Z4 -2.10585 -0.00420 0.01193 -0.07733 -0.06583 -2.17168 X5 0.90720 -0.00041 -0.02327 0.03301 0.01429 0.92149 Y5 -0.72820 0.00409 0.08647 -0.01692 0.05214 -0.67605 Z5 4.48276 0.00226 0.00139 0.09032 0.09153 4.57430 X6 1.47491 -0.00583 -0.00596 -0.02613 -0.02745 1.44746 Y6 2.17517 0.01080 0.01594 0.14922 0.14772 2.32289 Z6 0.67251 0.00547 -0.03905 0.10886 0.06962 0.74214 X7 -3.91006 0.00022 -0.02190 0.03003 0.01296 -3.89710 Y7 -3.65932 -0.00554 0.07299 -0.18421 -0.12886 -3.78818 Z7 1.96659 0.00103 0.05195 -0.05138 0.00018 1.96676 X8 -2.90879 0.00185 -0.02446 0.00485 -0.01500 -2.92379 Y8 0.95013 0.01285 0.01022 0.15664 0.14927 1.09940 Z8 2.05602 0.00298 -0.03286 0.09776 0.06449 2.12050 X9 1.91731 0.00319 0.05014 -0.04987 0.00534 1.92265 Y9 -8.19776 0.02537 -0.17925 0.22292 0.02627 -8.17149 Z9 1.08195 0.03209 -0.00129 0.03702 0.03571 1.11766 X10 1.80290 -0.00277 0.02449 -0.07622 -0.04650 1.75640 Y10 -9.64152 -0.02639 -0.15722 0.22011 0.04546 -9.59607 Z10 -0.53341 -0.03166 -0.05732 -0.04055 -0.09788 -0.63129 Item Value Threshold Converged? Maximum Force 0.032093 0.000450 NO RMS Force 0.012181 0.000300 NO Maximum Displacement 0.149268 0.001800 NO RMS Displacement 0.069470 0.001200 NO Predicted change in Energy=-6.073188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:58:14 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 0.002216 -1.121266 0.205888 2 29 0 2.312524 -0.782464 -0.331111 3 29 0 0.411584 0.022173 -1.887905 4 29 0 -1.941718 -0.634160 -1.149202 5 29 0 0.487633 -0.357753 2.420614 6 29 0 0.765962 1.229222 0.392721 7 29 0 -2.062257 -2.004618 1.040765 8 29 0 -1.547204 0.581777 1.122123 9 6 0 1.017423 -4.324167 0.591442 10 8 0 0.929447 -5.078019 -0.334063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.395971 0.000000 3 Cu 2.420537 2.585464 0.000000 4 Cu 2.419178 4.334726 2.552349 0.000000 5 Cu 2.392404 3.329054 4.325906 4.326863 0.000000 6 Cu 2.478509 2.638687 2.604574 3.630600 2.590040 7 Cu 2.395700 4.744936 4.336459 2.586241 3.334380 8 Cu 2.478011 4.344024 3.634594 2.606351 2.590242 9 C 3.381993 3.882273 5.040324 5.040090 4.399885 10 O 4.099659 4.512727 5.356731 5.353124 5.483098 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.344711 0.000000 8 Cu 2.510368 2.638435 0.000000 9 C 5.562630 3.881576 5.561224 0.000000 10 O 6.351082 4.504025 6.347249 1.196910 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): 0.2904499 0.2652677 0.2455457 Leave Link 202 at Wed Apr 9 09:58:14 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 2068.3441250382 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 09:58:15 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= 2729 LenP2D= 11168. 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 09:58:18 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 09:58:18 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= -1498.10092354390 Leave Link 401 at Wed Apr 9 09:58:21 2008, MaxMem= 1258291200 cpu: 7.8 (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= -1682.68942551295 DIIS: error= 1.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68942551295 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D-01 BMatC= 6.55D-03 BMatP= 6.55D-03 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.31D-03 MaxDP=1.68D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1679.61973259230 Delta-E= 3.069692920655 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.25D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.68942551295 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 1.25D-01 EMaxC= 1.00D+00 BMatC= 3.97D+00 BMatP= 6.55D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D+00 0.856D-02 Coeff: 0.991D+00 0.856D-02 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.03D-01 DE= 3.07D+00 OVMax= 1.61D-01 Cycle 3 Pass 1 IDiag 1: E= -1682.69508281247 Delta-E= -3.075350220170 Rises=F Damp=F DIIS: error= 5.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69508281247 IErMin= 3 ErrMin= 5.33D-03 ErrMax= 5.33D-03 EMaxC= 1.00D+00 BMatC= 1.79D-03 BMatP= 6.55D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00 0.991D-03 0.732D+00 Coeff: 0.267D+00 0.991D-03 0.732D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.74D-04 MaxDP=2.70D-02 DE=-3.08D+00 OVMax= 2.89D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69315550866 Delta-E= 0.001927303805 Rises=F Damp=F DIIS: error= 9.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69508281247 IErMin= 3 ErrMin= 5.33D-03 ErrMax= 9.19D-03 EMaxC= 1.00D+00 BMatC= 4.35D-03 BMatP= 1.79D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-02-0.199D-02 0.608D+00 0.384D+00 Coeff: 0.994D-02-0.199D-02 0.608D+00 0.384D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=1.74D-02 DE= 1.93D-03 OVMax= 2.14D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.69645016427 Delta-E= -0.003294655607 Rises=F Damp=F DIIS: error= 9.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69645016427 IErMin= 5 ErrMin= 9.89D-04 ErrMax= 9.89D-04 EMaxC= 1.00D+00 BMatC= 1.17D-04 BMatP= 1.79D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02-0.193D-02 0.279D+00 0.227D+00 0.502D+00 Coeff: -0.670D-02-0.193D-02 0.279D+00 0.227D+00 0.502D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=4.77D-03 DE=-3.29D-03 OVMax= 4.68D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.69658488906 Delta-E= -0.000134724791 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69658488906 IErMin= 6 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D+00 BMatC= 1.96D-05 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02-0.129D-02 0.171D+00 0.147D+00 0.365D+00 0.324D+00 Coeff: -0.591D-02-0.129D-02 0.171D+00 0.147D+00 0.365D+00 0.324D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=1.59D-03 DE=-1.35D-04 OVMax= 1.14D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.69660141581 Delta-E= -0.000016526750 Rises=F Damp=F DIIS: error= 9.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69660141581 IErMin= 7 ErrMin= 9.47D-05 ErrMax= 9.47D-05 EMaxC= 1.00D+00 BMatC= 2.11D-06 BMatP= 1.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02-0.329D-03 0.266D-01 0.296D-01 0.995D-01 0.234D+00 Coeff-Com: 0.612D+00 Coeff: -0.203D-02-0.329D-03 0.266D-01 0.296D-01 0.995D-01 0.234D+00 Coeff: 0.612D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=3.34D-04 DE=-1.65D-05 OVMax= 1.03D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.69660294788 Delta-E= -0.000001532071 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69660294788 IErMin= 8 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D+00 BMatC= 1.81D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-04-0.317D-04-0.953D-02-0.536D-02-0.611D-02 0.857D-01 Coeff-Com: 0.279D+00 0.656D+00 Coeff: 0.426D-04-0.317D-04-0.953D-02-0.536D-02-0.611D-02 0.857D-01 Coeff: 0.279D+00 0.656D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=1.59D-04 DE=-1.53D-06 OVMax= 4.04D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.69660316005 Delta-E= -0.000000212174 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69660316005 IErMin= 9 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D+00 BMatC= 9.62D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.730D-05-0.928D-02-0.625D-02-0.112D-01 0.511D-01 Coeff-Com: 0.174D+00 0.514D+00 0.287D+00 Coeff: 0.185D-03-0.730D-05-0.928D-02-0.625D-02-0.112D-01 0.511D-01 Coeff: 0.174D+00 0.514D+00 0.287D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=1.17D-04 DE=-2.12D-07 OVMax= 1.27D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.69660326914 Delta-E= -0.000000109083 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69660326914 IErMin=10 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D+00 BMatC= 2.20D-09 BMatP= 9.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-04 0.870D-05-0.331D-02-0.273D-02-0.586D-02 0.749D-02 Coeff-Com: 0.374D-01 0.132D+00 0.123D+00 0.713D+00 Coeff: 0.824D-04 0.870D-05-0.331D-02-0.273D-02-0.586D-02 0.749D-02 Coeff: 0.374D-01 0.132D+00 0.123D+00 0.713D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.75D-05 DE=-1.09D-07 OVMax= 8.92D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69660327212 Delta-E= -0.000000002980 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69660327212 IErMin=10 ErrMin= 2.06D-06 ErrMax= 3.00D-06 EMaxC= 1.00D+00 BMatC= 9.88D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04 0.761D-05-0.430D-03-0.653D-03-0.184D-02-0.362D-02 Coeff-Com: -0.591D-02-0.120D-01 0.495D-01 0.413D+00 0.562D+00 Coeff: 0.172D-04 0.761D-05-0.430D-03-0.653D-03-0.184D-02-0.362D-02 Coeff: -0.591D-02-0.120D-01 0.495D-01 0.413D+00 0.562D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=9.97D-06 DE=-2.98D-09 OVMax= 4.00D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.69660327441 Delta-E= -0.000000002289 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69660327441 IErMin=12 ErrMin= 6.73D-07 ErrMax= 6.73D-07 EMaxC= 1.00D+00 BMatC= 1.69D-10 BMatP= 9.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.265D-05 0.367D-03 0.115D-03 0.617D-04-0.355D-02 Coeff-Com: -0.100D-01-0.337D-01 0.674D-02 0.114D+00 0.349D+00 0.576D+00 Coeff: -0.354D-05 0.265D-05 0.367D-03 0.115D-03 0.617D-04-0.355D-02 Coeff: -0.100D-01-0.337D-01 0.674D-02 0.114D+00 0.349D+00 0.576D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=5.17D-06 DE=-2.29D-09 OVMax= 1.86D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.69660327453 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69660327453 IErMin=13 ErrMin= 6.49D-07 ErrMax= 6.49D-07 EMaxC= 1.00D+00 BMatC= 8.81D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-05 0.186D-06 0.340D-03 0.213D-03 0.427D-03-0.161D-02 Coeff-Com: -0.479D-02-0.206D-01-0.841D-02-0.174D-02 0.125D+00 0.461D+00 Coeff-Com: 0.450D+00 Coeff: -0.547D-05 0.186D-06 0.340D-03 0.213D-03 0.427D-03-0.161D-02 Coeff: -0.479D-02-0.206D-01-0.841D-02-0.174D-02 0.125D+00 0.461D+00 Coeff: 0.450D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.80D-06 DE=-1.19D-10 OVMax= 1.07D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.69660327466 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69660327466 IErMin=14 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D+00 BMatC= 2.35D-12 BMatP= 8.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05-0.185D-06 0.120D-03 0.918D-04 0.173D-03-0.431D-03 Coeff-Com: -0.136D-02-0.647D-02-0.420D-02-0.125D-01 0.219D-01 0.146D+00 Coeff-Com: 0.193D+00 0.664D+00 Coeff: -0.237D-05-0.185D-06 0.120D-03 0.918D-04 0.173D-03-0.431D-03 Coeff: -0.136D-02-0.647D-02-0.420D-02-0.125D-01 0.219D-01 0.146D+00 Coeff: 0.193D+00 0.664D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=2.28D-06 DE=-1.32D-10 OVMax= 2.33D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.69660327465 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.69660327466 IErMin=15 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D+00 BMatC= 3.24D-12 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-06-0.254D-06 0.190D-04 0.296D-04 0.440D-04 0.965D-04 Coeff-Com: 0.207D-03-0.307D-03-0.182D-02-0.128D-01-0.171D-01 0.432D-02 Coeff-Com: 0.524D-01 0.605D+00 0.370D+00 Coeff: -0.991D-06-0.254D-06 0.190D-04 0.296D-04 0.440D-04 0.965D-04 Coeff: 0.207D-03-0.307D-03-0.182D-02-0.128D-01-0.171D-01 0.432D-02 Coeff: 0.524D-01 0.605D+00 0.370D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=8.79D-07 DE= 5.00D-12 OVMax= 1.65D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.69660327466 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.69660327466 IErMin=16 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D+00 BMatC= 6.72D-14 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-06-0.105D-06-0.131D-04-0.414D-05-0.176D-04 0.108D-03 Coeff-Com: 0.292D-03 0.865D-03-0.138D-03-0.231D-02-0.896D-02-0.199D-01 Coeff-Com: -0.554D-02 0.168D+00 0.982D-01 0.770D+00 Coeff: 0.151D-06-0.105D-06-0.131D-04-0.414D-05-0.176D-04 0.108D-03 Coeff: 0.292D-03 0.865D-03-0.138D-03-0.231D-02-0.896D-02-0.199D-01 Coeff: -0.554D-02 0.168D+00 0.982D-01 0.770D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=1.32D-07 DE=-8.64D-12 OVMax= 5.51D-07 SCF Done: E(RB+HF-LYP) = -1682.69660327 A.U. after 16 cycles Convg = 0.6839D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132703689604D+03 PE=-8.248163219937D+03 EE= 3.364418802020D+03 Leave Link 502 at Wed Apr 9 09:59:05 2008, MaxMem= 1258291200 cpu: 147.7 (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= 2729 LenP2D= 11168. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:59:13 2008, MaxMem= 1258291200 cpu: 22.9 (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 09:59:13 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 09:59:40 2008, MaxMem= 1258291200 cpu: 102.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.99727343D-02 2.78350072D-01 1.81276333D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002691901 -0.009486017 -0.000140957 2 29 -0.003287584 -0.000406570 0.001233466 3 29 -0.000897221 0.002517781 0.003301032 4 29 0.001138815 0.003069616 0.002631942 5 29 -0.002493889 0.003371507 -0.004991406 6 29 -0.005912106 -0.001456285 0.000936099 7 29 0.003115421 0.001406210 -0.000817350 8 29 0.005311268 0.001682942 -0.002571587 9 6 -0.002843005 -0.033515879 -0.037812574 10 8 0.003176401 0.032816693 0.038231336 ------------------------------------------------------------------- Cartesian Forces: Max 0.038231336 RMS 0.013398679 Leave Link 716 at Wed Apr 9 09:59:40 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 9 10 11 Trust test= 3.60D-01 RLast= 3.81D-01 DXMaxT set to 5.55D-01 Eigenvalues --- -0.00311 0.02770 0.03781 0.05819 0.08120 Eigenvalues --- 0.09369 0.09731 0.10453 0.10943 0.11342 Eigenvalues --- 0.12363 0.14347 0.15400 0.15605 0.18753 Eigenvalues --- 0.20069 0.21472 0.23390 0.25413 0.30545 Eigenvalues --- 0.81647 0.84568 0.89522 1.58337 RFO step: Lambda=-7.15157271D-03. Quartic linear search produced a step of -0.38430. Maximum step size ( 0.555) exceeded in Quadratic search. -- Step size scaled by 0.465 TrRot= -0.006991 0.026212 0.000957 -1.291978 -0.002273 1.292681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00419 0.00269 -0.00440 0.01627 0.00616 0.01035 Y1 -2.11888 -0.00949 0.01073 -0.06047 -0.02267 -2.14155 Z1 0.38907 -0.00014 -0.00381 -0.00171 0.00018 0.38925 X2 4.37004 -0.00329 -0.02073 0.01779 -0.00861 4.36143 Y2 -1.47864 -0.00041 0.04469 0.05934 0.13207 -1.34657 Z2 -0.62571 0.00123 0.00459 0.05320 0.06448 -0.56123 X3 0.77778 -0.00090 -0.01629 -0.00953 -0.03068 0.74710 Y3 0.04190 0.00252 0.02326 0.04415 0.08644 0.12834 Z3 -3.56762 0.00330 0.03682 0.00714 0.04516 -3.52246 X4 -3.66932 0.00114 0.01976 -0.01013 0.00476 -3.66455 Y4 -1.19839 0.00307 0.03354 0.04452 0.09703 -1.10136 Z4 -2.17168 0.00263 0.02530 0.00767 0.03410 -2.13758 X5 0.92149 -0.00249 -0.00549 -0.03706 -0.05199 0.86950 Y5 -0.67605 0.00337 -0.02004 0.13761 0.15433 -0.52173 Z5 4.57430 -0.00499 -0.03518 0.00127 -0.03119 4.54311 X6 1.44746 -0.00591 0.01055 -0.02511 -0.02363 1.42383 Y6 2.32289 -0.00146 -0.05677 0.06534 0.03731 2.36021 Z6 0.74214 0.00094 -0.02676 -0.01655 -0.04655 0.69559 X7 -3.89710 0.00312 -0.00498 -0.01214 -0.02279 -3.91989 Y7 -3.78818 0.00141 0.04952 0.05112 0.12854 -3.65964 Z7 1.96676 -0.00082 -0.00007 0.06210 0.06861 2.03537 X8 -2.92379 0.00531 0.00576 -0.02262 -0.02593 -2.94972 Y8 1.09940 0.00168 -0.05736 0.06506 0.03638 1.13578 Z8 2.12050 -0.00257 -0.02478 -0.01710 -0.04518 2.07532 X9 1.92265 -0.00284 -0.00205 0.08157 0.07789 2.00055 Y9 -8.17149 -0.03352 -0.01009 -0.38139 -0.36159 -8.53308 Z9 1.11766 -0.03781 -0.01372 -0.07593 -0.06874 1.04893 X10 1.75640 0.00318 0.01787 0.05655 0.07481 1.83121 Y10 -9.59607 0.03282 -0.01747 -0.29642 -0.28784 -9.88390 Z10 -0.63129 0.03823 0.03761 -0.08224 -0.02087 -0.65215 Item Value Threshold Converged? Maximum Force 0.038231 0.000450 NO RMS Force 0.013399 0.000300 NO Maximum Displacement 0.361592 0.001800 NO RMS Displacement 0.105055 0.001200 NO Predicted change in Energy=-5.699095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:59:40 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 0.005475 -1.133261 0.205984 2 29 0 2.307970 -0.712576 -0.296991 3 29 0 0.395347 0.067915 -1.864008 4 29 0 -1.939197 -0.582816 -1.131158 5 29 0 0.460121 -0.276086 2.404111 6 29 0 0.753459 1.248968 0.368088 7 29 0 -2.074318 -1.936596 1.077070 8 29 0 -1.560924 0.601027 1.098214 9 6 0 1.058644 -4.515513 0.555069 10 8 0 0.969034 -5.230337 -0.345105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.394043 0.000000 3 Cu 2.424808 2.592843 0.000000 4 Cu 2.423363 4.330254 2.531919 0.000000 5 Cu 2.402751 3.301670 4.282449 4.283566 0.000000 6 Cu 2.502154 2.589689 2.550565 3.585188 2.560709 7 Cu 2.393674 4.752969 4.332118 2.593694 3.307825 8 Cu 2.501487 4.317464 3.589702 2.552386 2.561116 9 C 3.559586 4.092573 5.224912 5.224607 4.663682 10 O 4.244782 4.712242 5.541449 5.538514 5.688741 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.318194 0.000000 8 Cu 2.511829 2.589121 0.000000 9 C 5.775582 4.091301 5.773744 0.000000 10 O 6.522002 4.704604 6.518332 1.152959 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): 0.2858918 0.2676061 0.2405072 Leave Link 202 at Wed Apr 9 09:59:40 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 2069.3117824883 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 09:59:41 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= 2724 LenP2D= 11158. 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 09:59:44 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 09:59:45 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= -1500.61274231475 Leave Link 401 at Wed Apr 9 09:59:47 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. 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= -1682.69595640440 DIIS: error= 3.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69595640440 IErMin= 1 ErrMin= 3.60D-03 ErrMax= 3.60D-03 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.08D-03 MaxDP=1.08D-01 OVMax= 2.19D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69862107365 Delta-E= -0.002664669253 Rises=F Damp=F DIIS: error= 4.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69862107365 IErMin= 1 ErrMin= 3.60D-03 ErrMax= 4.07D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: 0.376D+00 0.624D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.360D+00 0.640D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=1.79D-02 DE=-2.66D-03 OVMax= 1.82D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69813378324 Delta-E= 0.000487290411 Rises=F Damp=F DIIS: error= 5.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.69862107365 IErMin= 1 ErrMin= 3.60D-03 ErrMax= 5.32D-03 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: 0.497D-01 0.542D+00 0.408D+00 Coeff-En: 0.000D+00 0.575D+00 0.425D+00 Coeff: 0.599D-02 0.571D+00 0.423D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=8.70D-03 DE= 4.87D-04 OVMax= 1.13D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69953566390 Delta-E= -0.001401880666 Rises=F Damp=F DIIS: error= 4.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69953566390 IErMin= 4 ErrMin= 4.66D-04 ErrMax= 4.66D-04 EMaxC= 1.00D-01 BMatC= 6.39D-05 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 Coeff-Com: 0.286D-03 0.299D+00 0.245D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D-03 0.297D+00 0.244D+00 0.459D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=1.43D-03 DE=-1.40D-03 OVMax= 1.98D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69957173461 Delta-E= -0.000036070700 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69957173461 IErMin= 5 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 6.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.791D-02 0.149D+00 0.133D+00 0.373D+00 0.354D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.789D-02 0.149D+00 0.132D+00 0.372D+00 0.355D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=1.15D-03 DE=-3.61D-05 OVMax= 7.12D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.69958974192 Delta-E= -0.000018007317 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69958974192 IErMin= 6 ErrMin= 4.89D-05 ErrMax= 4.89D-05 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 2.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.616D-01 0.572D-01 0.173D+00 0.194D+00 0.518D+00 Coeff: -0.443D-02 0.616D-01 0.572D-01 0.173D+00 0.194D+00 0.518D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=2.43D-04 DE=-1.80D-05 OVMax= 6.49D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.69959032414 Delta-E= -0.000000582216 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69959032414 IErMin= 7 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03-0.267D-02-0.172D-02 0.595D-02 0.166D-01 0.327D+00 Coeff-Com: 0.655D+00 Coeff: -0.258D-03-0.267D-02-0.172D-02 0.595D-02 0.166D-01 0.327D+00 Coeff: 0.655D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.36D-04 DE=-5.82D-07 OVMax= 1.72D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.69959041045 Delta-E= -0.000000086315 Rises=F Damp=F DIIS: error= 9.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69959041045 IErMin= 8 ErrMin= 9.75D-06 ErrMax= 9.75D-06 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.696D-02-0.599D-02-0.875D-02-0.336D-02 0.193D+00 Coeff-Com: 0.503D+00 0.328D+00 Coeff: 0.148D-03-0.696D-02-0.599D-02-0.875D-02-0.336D-02 0.193D+00 Coeff: 0.503D+00 0.328D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=4.24D-05 DE=-8.63D-08 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.69959045363 Delta-E= -0.000000043179 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69959045363 IErMin= 9 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.383D-02-0.345D-02-0.680D-02-0.425D-02 0.696D-01 Coeff-Com: 0.213D+00 0.177D+00 0.559D+00 Coeff: 0.127D-03-0.383D-02-0.345D-02-0.680D-02-0.425D-02 0.696D-01 Coeff: 0.213D+00 0.177D+00 0.559D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=1.23D-05 DE=-4.32D-08 OVMax= 2.54D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.69959045497 Delta-E= -0.000000001337 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69959045497 IErMin=10 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 5.64D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-04-0.915D-03-0.950D-03-0.252D-02-0.218D-02-0.235D-03 Coeff-Com: 0.246D-01 0.548D-01 0.419D+00 0.509D+00 Coeff: 0.509D-04-0.915D-03-0.950D-03-0.252D-02-0.218D-02-0.235D-03 Coeff: 0.246D-01 0.548D-01 0.419D+00 0.509D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=2.03D-05 DE=-1.34D-09 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69959045537 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69959045537 IErMin=11 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 5.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-05 0.508D-04-0.476D-04-0.444D-03-0.806D-03-0.972D-02 Coeff-Com: -0.208D-01 0.666D-02 0.144D+00 0.304D+00 0.577D+00 Coeff: 0.957D-05 0.508D-04-0.476D-04-0.444D-03-0.806D-03-0.972D-02 Coeff: -0.208D-01 0.666D-02 0.144D+00 0.304D+00 0.577D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=3.78D-06 DE=-4.01D-10 OVMax= 8.11D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.69959045548 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69959045548 IErMin=12 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 6.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-06 0.106D-03 0.762D-04 0.663D-04-0.118D-03-0.392D-02 Coeff-Com: -0.108D-01-0.552D-02 0.225D-01 0.810D-01 0.258D+00 0.658D+00 Coeff: -0.189D-06 0.106D-03 0.762D-04 0.663D-04-0.118D-03-0.392D-02 Coeff: -0.108D-01-0.552D-02 0.225D-01 0.810D-01 0.258D+00 0.658D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=1.66D-06 DE=-1.11D-10 OVMax= 2.61D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69959045549 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69959045549 IErMin=13 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 8.97D-13 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-05 0.592D-04 0.548D-04 0.853D-04 0.375D-04-0.111D-02 Coeff-Com: -0.434D-02-0.429D-02-0.202D-02 0.184D-01 0.991D-01 0.392D+00 Coeff-Com: 0.502D+00 Coeff: -0.139D-05 0.592D-04 0.548D-04 0.853D-04 0.375D-04-0.111D-02 Coeff: -0.434D-02-0.429D-02-0.202D-02 0.184D-01 0.991D-01 0.392D+00 Coeff: 0.502D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.58D-07 DE=-4.09D-12 OVMax= 1.04D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.69959045548 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.69959045549 IErMin=14 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 8.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-06 0.133D-04 0.186D-04 0.445D-04 0.489D-04 0.208D-03 Coeff-Com: -0.309D-03-0.146D-02-0.800D-02-0.894D-02 0.433D-02 0.856D-01 Coeff-Com: 0.379D+00 0.549D+00 Coeff: -0.916D-06 0.133D-04 0.186D-04 0.445D-04 0.489D-04 0.208D-03 Coeff: -0.309D-03-0.146D-02-0.800D-02-0.894D-02 0.433D-02 0.856D-01 Coeff: 0.379D+00 0.549D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=1.20D-07 DE= 3.18D-12 OVMax= 5.22D-07 SCF Done: E(RB+HF-LYP) = -1682.69959046 A.U. after 14 cycles Convg = 0.8360D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132806784811D+03 PE=-8.249994123886D+03 EE= 3.365175966131D+03 Leave Link 502 at Wed Apr 9 10:00:28 2008, MaxMem= 1258291200 cpu: 135.0 (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= 2724 LenP2D= 11158. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:00:35 2008, MaxMem= 1258291200 cpu: 23.0 (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 10:00:35 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 10:01:01 2008, MaxMem= 1258291200 cpu: 101.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.01398374D-03 1.33194879D-01 1.27412870D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002747680 -0.009078087 0.000357994 2 29 -0.002490960 -0.001397928 0.000954942 3 29 -0.000686051 0.002172091 0.001835684 4 29 0.000355007 0.002496200 0.001477035 5 29 -0.002054994 0.002614744 -0.004304939 6 29 -0.006561783 -0.000052712 0.001944050 7 29 0.002869060 0.000161915 -0.000765920 8 29 0.005625334 0.003363632 -0.001877083 9 6 0.002911921 0.016920548 0.023794931 10 8 -0.002715214 -0.017200402 -0.023416694 ------------------------------------------------------------------- Cartesian Forces: Max 0.023794931 RMS 0.008084071 Leave Link 716 at Wed Apr 9 10:01:01 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 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 Trust test= 5.24D-01 RLast= 5.75D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00293 0.02768 0.03743 0.06003 0.08104 Eigenvalues --- 0.09367 0.09794 0.10455 0.10946 0.11331 Eigenvalues --- 0.12363 0.14308 0.15423 0.15604 0.18686 Eigenvalues --- 0.20072 0.21465 0.23392 0.25408 0.30540 Eigenvalues --- 0.81594 0.84568 0.89499 1.58554 RFO step: Lambda=-3.88914636D-03. Quartic linear search produced a step of -0.10782. Maximum step size ( 0.555) exceeded in Quadratic search. -- Step size scaled by 0.967 TrRot= -0.006239 0.023069 0.000563 -1.294804 -0.002804 1.295674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.01035 0.00275 -0.00066 0.02200 0.01670 0.02704 Y1 -2.14155 -0.00908 0.00244 -0.05920 -0.03256 -2.17411 Z1 0.38925 0.00036 -0.00002 0.01597 0.02247 0.41172 X2 4.36143 -0.00249 0.00093 -0.01257 -0.01640 4.34503 Y2 -1.34657 -0.00140 -0.01424 0.06514 0.07650 -1.27008 Z2 -0.56123 0.00095 -0.00695 0.09804 0.09846 -0.46277 X3 0.74710 -0.00069 0.00331 -0.01271 -0.01312 0.73398 Y3 0.12834 0.00217 -0.00932 0.03297 0.03801 0.16635 Z3 -3.52246 0.00184 -0.00487 0.05963 0.05549 -3.46698 X4 -3.66455 0.00036 -0.00051 0.02536 0.02114 -3.64341 Y4 -1.10136 0.00250 -0.01046 0.04355 0.04734 -1.05402 Z4 -2.13758 0.00148 -0.00368 0.04739 0.04440 -2.09318 X5 0.86950 -0.00205 0.00561 -0.05551 -0.05923 0.81027 Y5 -0.52173 0.00261 -0.01664 0.14497 0.16424 -0.35749 Z5 4.54311 -0.00430 0.00336 -0.05199 -0.04639 4.49672 X6 1.42383 -0.00656 0.00255 -0.04871 -0.05495 1.36888 Y6 2.36021 -0.00005 -0.00402 0.02169 0.04366 2.40387 Z6 0.69559 0.00194 0.00502 -0.05761 -0.05740 0.63818 X7 -3.91989 0.00287 0.00246 0.03075 0.02848 -3.89141 Y7 -3.65964 0.00016 -0.01386 0.07634 0.08788 -3.57175 Z7 2.03537 -0.00077 -0.00740 0.08351 0.08341 2.11878 X8 -2.94972 0.00563 0.00280 -0.00755 -0.01354 -2.96326 Y8 1.13578 0.00336 -0.00392 0.03197 0.05396 1.18974 Z8 2.07532 -0.00188 0.00487 -0.06998 -0.06994 2.00538 X9 2.00055 0.00291 -0.00840 0.09529 0.08755 2.08809 Y9 -8.53308 0.01692 0.03899 -0.36126 -0.29456 -8.82764 Z9 1.04893 0.02379 0.00741 -0.02101 0.01245 1.06138 X10 1.83121 -0.00272 -0.00807 0.00830 0.00339 1.83460 Y10 -9.88390 -0.01720 0.03103 -0.23799 -0.18447 -10.06838 Z10 -0.65215 -0.02342 0.00225 -0.17437 -0.14293 -0.79508 Item Value Threshold Converged? Maximum Force 0.023795 0.000450 NO RMS Force 0.008084 0.000300 NO Maximum Displacement 0.294555 0.001800 NO RMS Displacement 0.089517 0.001200 NO Predicted change in Energy=-2.576159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:01:02 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 0.014311 -1.150490 0.217872 2 29 0 2.299292 -0.672096 -0.244888 3 29 0 0.388404 0.088028 -1.834645 4 29 0 -1.928011 -0.557765 -1.107665 5 29 0 0.428776 -0.189175 2.379561 6 29 0 0.724379 1.272071 0.337713 7 29 0 -2.059247 -1.890091 1.121208 8 29 0 -1.568090 0.629583 1.061201 9 6 0 1.104971 -4.671385 0.561656 10 8 0 0.970826 -5.327956 -0.420739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.379946 0.000000 3 Cu 2.426252 2.599348 0.000000 4 Cu 2.425075 4.315964 2.512235 0.000000 5 Cu 2.401834 3.258800 4.223506 4.225050 0.000000 6 Cu 2.527323 2.568961 2.496793 3.531655 2.528194 7 Cu 2.379636 4.727218 4.317524 2.600037 3.266010 8 Cu 2.526629 4.284492 3.536533 2.498663 2.529014 9 C 3.701949 4.251027 5.376592 5.376568 4.883874 10 O 4.332893 4.844871 5.627720 5.624042 5.877293 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.285056 0.000000 8 Cu 2.488300 2.567799 0.000000 9 C 5.959838 4.249820 5.957773 0.000000 10 O 6.648033 4.835066 6.643381 1.189193 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): 0.2826565 0.2727039 0.2375069 Leave Link 202 at Wed Apr 9 10:01:02 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 2074.5102692761 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 10:01:02 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= 2719 LenP2D= 11150. 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 10:01:05 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 10:01:06 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= -1505.34003961785 Leave Link 401 at Wed Apr 9 10:01:09 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= -1682.69201598599 DIIS: error= 6.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69201598599 IErMin= 1 ErrMin= 6.01D-03 ErrMax= 6.01D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.71D-03 MaxDP=6.18D-02 OVMax= 3.89D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69616197804 Delta-E= -0.004145992045 Rises=F Damp=T DIIS: error= 3.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69616197804 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: -0.578D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.558D+00 0.156D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=4.39D-02 DE=-4.15D-03 OVMax= 2.09D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69865535910 Delta-E= -0.002493381060 Rises=F Damp=F DIIS: error= 7.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69865535910 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 7.60D-03 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.682D+00 0.130D+01 0.382D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.702D-01 0.134D+00 0.936D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.71D-04 MaxDP=4.16D-02 DE=-2.49D-03 OVMax= 4.99D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.68627222263 Delta-E= 0.012383136461 Rises=F Damp=F DIIS: error= 1.99D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69865535910 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 1.19D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.797D+00 0.203D+00 Coeff: 0.000D+00 0.000D+00 0.797D+00 0.203D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=2.05D-02 DE= 1.24D-02 OVMax= 2.54D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.69961253501 Delta-E= -0.013340312376 Rises=F Damp=F DIIS: error= 5.88D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69961253501 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 5.88D-03 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.413D-01 0.522D-01 0.515D+00 0.759D-01 0.398D+00 Coeff-En: 0.000D+00 0.000D+00 0.405D+00 0.000D+00 0.595D+00 Coeff: -0.477D-02 0.602D-02 0.418D+00 0.876D-02 0.572D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=1.05D-02 DE=-1.33D-02 OVMax= 1.24D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.70086740256 Delta-E= -0.001254867552 Rises=F Damp=F DIIS: error= 9.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70086740256 IErMin= 6 ErrMin= 9.35D-04 ErrMax= 9.35D-04 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.35D-03 Coeff-Com: 0.345D-01-0.772D-01 0.245D+00-0.177D-01 0.459D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.342D-01-0.765D-01 0.243D+00-0.175D-01 0.455D+00 0.362D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=1.87D-03 DE=-1.25D-03 OVMax= 1.87D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.70090557179 Delta-E= -0.000038169223 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70090557179 IErMin= 7 ErrMin= 7.62D-05 ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 5.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.620D-01 0.874D-01-0.263D-01 0.263D+00 0.273D+00 Coeff-Com: 0.435D+00 Coeff: 0.307D-01-0.620D-01 0.874D-01-0.263D-01 0.263D+00 0.273D+00 Coeff: 0.435D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=2.99D-04 DE=-3.82D-05 OVMax= 2.80D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70090627378 Delta-E= -0.000000701994 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70090627378 IErMin= 8 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 7.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01-0.354D-01 0.344D-01-0.174D-01 0.138D+00 0.157D+00 Coeff-Com: 0.314D+00 0.392D+00 Coeff: 0.179D-01-0.354D-01 0.344D-01-0.174D-01 0.138D+00 0.157D+00 Coeff: 0.314D+00 0.392D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.16D-04 DE=-7.02D-07 OVMax= 1.14D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70090634752 Delta-E= -0.000000073737 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70090634752 IErMin= 9 ErrMin= 2.90D-06 ErrMax= 2.90D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-02-0.924D-02 0.254D-02-0.486D-02 0.276D-01 0.361D-01 Coeff-Com: 0.956D-01 0.189D+00 0.659D+00 Coeff: 0.480D-02-0.924D-02 0.254D-02-0.486D-02 0.276D-01 0.361D-01 Coeff: 0.956D-01 0.189D+00 0.659D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.63D-05 DE=-7.37D-08 OVMax= 5.07D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70090634930 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70090634930 IErMin=10 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.266D-02-0.268D-02-0.146D-02 0.311D-02 0.700D-02 Coeff-Com: 0.311D-01 0.928D-01 0.527D+00 0.344D+00 Coeff: 0.145D-02-0.266D-02-0.268D-02-0.146D-02 0.311D-02 0.700D-02 Coeff: 0.311D-01 0.928D-01 0.527D+00 0.344D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=9.05D-06 DE=-1.78D-09 OVMax= 2.08D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70090635218 Delta-E= -0.000000002875 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70090635218 IErMin=11 ErrMin= 8.50D-07 ErrMax= 8.50D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.492D-03-0.183D-02 0.337D-03-0.420D-02-0.409D-02 Coeff-Com: -0.440D-02 0.111D-01 0.139D+00 0.170D+00 0.694D+00 Coeff: -0.221D-03 0.492D-03-0.183D-02 0.337D-03-0.420D-02-0.409D-02 Coeff: -0.440D-02 0.111D-01 0.139D+00 0.170D+00 0.694D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=3.48D-06 DE=-2.87D-09 OVMax= 1.04D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70090635234 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70090635234 IErMin=12 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.421D-03-0.442D-03 0.275D-03-0.196D-02-0.257D-02 Coeff-Com: -0.347D-02-0.470D-02 0.554D-02 0.455D-01 0.301D+00 0.661D+00 Coeff: -0.210D-03 0.421D-03-0.442D-03 0.275D-03-0.196D-02-0.257D-02 Coeff: -0.347D-02-0.470D-02 0.554D-02 0.455D-01 0.301D+00 0.661D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=1.50D-06 DE=-1.66D-10 OVMax= 6.73D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70090635238 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70090635238 IErMin=13 ErrMin= 7.86D-08 ErrMax= 7.86D-08 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.184D-03-0.811D-04 0.112D-03-0.663D-03-0.102D-02 Coeff-Com: -0.149D-02-0.349D-02-0.723D-02 0.699D-02 0.109D+00 0.367D+00 Coeff-Com: 0.531D+00 Coeff: -0.938D-04 0.184D-03-0.811D-04 0.112D-03-0.663D-03-0.102D-02 Coeff: -0.149D-02-0.349D-02-0.723D-02 0.699D-02 0.109D+00 0.367D+00 Coeff: 0.531D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=1.13D-06 DE=-4.05D-11 OVMax= 1.93D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70090635238 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70090635238 IErMin=14 ErrMin= 5.66D-08 ErrMax= 5.66D-08 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-05 0.101D-06 0.110D-03-0.948D-05 0.189D-03 0.116D-03 Coeff-Com: 0.152D-03-0.867D-03-0.116D-01-0.157D-01-0.343D-01 0.746D-01 Coeff-Com: 0.463D+00 0.524D+00 Coeff: -0.223D-05 0.101D-06 0.110D-03-0.948D-05 0.189D-03 0.116D-03 Coeff: 0.152D-03-0.867D-03-0.116D-01-0.157D-01-0.343D-01 0.746D-01 Coeff: 0.463D+00 0.524D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=3.50D-07 DE= 1.36D-12 OVMax= 1.76D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.70090635238 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1682.70090635238 IErMin=15 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-05-0.154D-04 0.770D-04-0.183D-04 0.187D-03 0.170D-03 Coeff-Com: 0.180D-03-0.172D-03-0.685D-02-0.981D-02-0.334D-01 0.111D-01 Coeff-Com: 0.238D+00 0.335D+00 0.466D+00 Coeff: 0.644D-05-0.154D-04 0.770D-04-0.183D-04 0.187D-03 0.170D-03 Coeff: 0.180D-03-0.172D-03-0.685D-02-0.981D-02-0.334D-01 0.111D-01 Coeff: 0.238D+00 0.335D+00 0.466D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=8.89D-08 DE=-9.09D-13 OVMax= 4.14D-07 SCF Done: E(RB+HF-LYP) = -1682.70090635 A.U. after 15 cycles Convg = 0.5919D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132608716102D+03 PE=-8.260033903988D+03 EE= 3.370214012258D+03 Leave Link 502 at Wed Apr 9 10:01:50 2008, MaxMem= 1258291200 cpu: 142.8 (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= 2719 LenP2D= 11150. 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 10:01:58 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 10:02:25 2008, MaxMem= 1258291200 cpu: 102.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.65576079D-03 1.90072582D-01 1.36684351D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002761388 -0.009402784 0.000208545 2 29 -0.001268249 -0.001615772 0.000739506 3 29 -0.000336737 0.001550877 -0.000466648 4 29 -0.000810329 0.001490193 -0.000312238 5 29 -0.001165923 0.001818611 -0.002241425 6 29 -0.005576985 0.001784844 0.002647031 7 29 0.002003996 -0.000647382 -0.000322152 8 29 0.004438343 0.004578477 -0.000505213 9 6 -0.004442834 -0.023012384 -0.033608954 10 8 0.004397330 0.023455321 0.033861549 ------------------------------------------------------------------- Cartesian Forces: Max 0.033861549 RMS 0.010951352 Leave Link 716 at Wed Apr 9 10:02:25 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 12 13 Trust test= 5.11D-01 RLast= 4.90D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00452 0.02764 0.03837 0.06094 0.08089 Eigenvalues --- 0.09364 0.09742 0.10453 0.10952 0.11326 Eigenvalues --- 0.12363 0.14273 0.15439 0.15604 0.18870 Eigenvalues --- 0.20071 0.21462 0.23389 0.25406 0.30478 Eigenvalues --- 0.81534 0.84493 0.89457 1.59404 RFO step: Lambda=-3.27007537D-03. Quartic linear search produced a step of -0.27303. TrRot= -0.005678 0.021722 0.001157 -1.302599 -0.001542 1.303061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.02704 0.00276 -0.00456 0.01366 0.00428 0.03133 Y1 -2.17411 -0.00940 0.00889 -0.05436 -0.02313 -2.19724 Z1 0.41172 0.00021 -0.00613 -0.00481 -0.00647 0.40525 X2 4.34503 -0.00127 0.00448 -0.01274 -0.01318 4.33186 Y2 -1.27008 -0.00162 -0.02089 0.01577 0.01795 -1.25213 Z2 -0.46277 0.00074 -0.02688 0.04789 0.02583 -0.43694 X3 0.73398 -0.00034 0.00358 -0.01032 -0.01109 0.72288 Y3 0.16635 0.00155 -0.01038 0.04002 0.04655 0.21290 Z3 -3.46698 -0.00047 -0.01515 0.01513 0.00115 -3.46583 X4 -3.64341 -0.00081 -0.00577 -0.00403 -0.01415 -3.65756 Y4 -1.05402 0.00149 -0.01293 0.04316 0.04716 -1.00686 Z4 -2.09318 -0.00031 -0.01212 0.01320 0.00227 -2.09091 X5 0.81027 -0.00117 0.01617 -0.04044 -0.03164 0.77863 Y5 -0.35749 0.00182 -0.04484 0.11213 0.09603 -0.26146 Z5 4.49672 -0.00224 0.01267 -0.03315 -0.01858 4.47814 X6 1.36888 -0.00558 0.01500 -0.04901 -0.04109 1.32779 Y6 2.40387 0.00178 -0.01192 0.06944 0.08083 2.48470 Z6 0.63818 0.00265 0.01567 0.00600 0.01971 0.65789 X7 -3.89141 0.00200 -0.00778 0.02608 0.01340 -3.87801 Y7 -3.57175 -0.00065 -0.02399 0.02766 0.02677 -3.54499 Z7 2.11878 -0.00032 -0.02277 0.03478 0.01689 2.13567 X8 -2.96326 0.00444 0.00370 0.00415 0.00076 -2.96250 Y8 1.18974 0.00458 -0.01473 0.08346 0.09207 1.28181 Z8 2.00538 -0.00051 0.01910 -0.01044 0.00673 2.01211 X9 2.08809 -0.00444 -0.02390 0.06021 0.03441 2.12250 Y9 -8.82764 -0.02301 0.08042 -0.30483 -0.20024 -9.02788 Z9 1.06138 -0.03361 -0.00340 -0.07555 -0.06346 0.99791 X10 1.83460 0.00440 -0.00092 0.05982 0.05828 1.89288 Y10 -10.06838 0.02346 0.05037 -0.25579 -0.18400 -10.25238 Z10 -0.79508 0.03386 0.03902 -0.04030 0.01593 -0.77915 Item Value Threshold Converged? Maximum Force 0.033862 0.000450 NO RMS Force 0.010951 0.000300 NO Maximum Displacement 0.200238 0.001800 NO RMS Displacement 0.062763 0.001200 NO Predicted change in Energy=-2.932112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:02:26 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 0.016578 -1.162732 0.214448 2 29 0 2.292319 -0.662596 -0.231221 3 29 0 0.382534 0.112660 -1.834037 4 29 0 -1.935499 -0.532806 -1.106463 5 29 0 0.412033 -0.138358 2.369727 6 29 0 0.702636 1.314846 0.348143 7 29 0 -2.052153 -1.875926 1.130147 8 29 0 -1.567686 0.678307 1.064765 9 6 0 1.123179 -4.777346 0.528073 10 8 0 1.001669 -5.425323 -0.412309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.372289 0.000000 3 Cu 2.440664 2.611001 0.000000 4 Cu 2.439717 4.319415 2.513816 0.000000 5 Cu 2.418875 3.251958 4.211355 4.213122 0.000000 6 Cu 2.574284 2.602506 2.511896 3.534042 2.506602 7 Cu 2.372088 4.711681 4.320714 2.611514 3.260049 8 Cu 2.573393 4.286868 3.539260 2.513227 2.507819 9 C 3.793200 4.344489 5.480902 5.481181 5.041590 10 O 4.419606 4.937827 5.750992 5.748524 6.003282 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.287356 0.000000 8 Cu 2.464364 2.600594 0.000000 9 C 6.109340 4.343210 6.106795 0.000000 10 O 6.789521 4.929830 6.785103 1.148458 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): 0.2754657 0.2743546 0.2329303 Leave Link 202 at Wed Apr 9 10:02:26 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 2065.7790751371 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 10:02:26 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= 2716 LenP2D= 11090. 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 10:02:30 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 10:02:30 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= -1501.60283485771 Leave Link 401 at Wed Apr 9 10:02:33 2008, MaxMem= 1258291200 cpu: 7.8 (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= -1682.70011582652 DIIS: error= 3.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70011582652 IErMin= 1 ErrMin= 3.51D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 GapD= 0.083 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.04D-03 MaxDP=4.71D-02 OVMax= 1.56D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70109773395 Delta-E= -0.000981907426 Rises=F Damp=T DIIS: error= 1.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70109773395 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 Coeff-Com: -0.245D+00 0.125D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.241D+00 0.124D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=1.85D-02 DE=-9.82D-04 OVMax= 1.47D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70151573921 Delta-E= -0.000418005261 Rises=F Damp=F DIIS: error= 4.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70151573921 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 4.94D-03 EMaxC= 1.00D-01 BMatC= 9.42D-04 BMatP= 3.66D-04 IDIUse=3 WtCom= 1.25D-01 WtEn= 8.75D-01 Coeff-Com: -0.459D+00 0.102D+01 0.438D+00 Coeff-En: 0.000D+00 0.238D+00 0.762D+00 Coeff: -0.572D-01 0.335D+00 0.722D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=1.89D-02 DE=-4.18D-04 OVMax= 2.23D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70033143428 Delta-E= 0.001184304932 Rises=F Damp=F DIIS: error= 7.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70151573921 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 7.89D-03 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 3.66D-04 IDIUse=3 WtCom= 1.01D-01 WtEn= 8.99D-01 Coeff-Com: -0.283D-01 0.473D-01 0.614D+00 0.367D+00 Coeff-En: 0.000D+00 0.000D+00 0.663D+00 0.337D+00 Coeff: -0.287D-02 0.479D-02 0.658D+00 0.340D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=9.59D-03 DE= 1.18D-03 OVMax= 1.12D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70219223321 Delta-E= -0.001860798937 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70219223321 IErMin= 5 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 7.92D-05 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.186D-01-0.515D-01 0.459D+00 0.240D+00 0.334D+00 Coeff-En: 0.000D+00 0.000D+00 0.110D+00 0.000D+00 0.890D+00 Coeff: 0.183D-01-0.508D-01 0.454D+00 0.237D+00 0.342D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=2.12D-03 DE=-1.86D-03 OVMax= 2.53D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70225329931 Delta-E= -0.000061066097 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70225329931 IErMin= 6 ErrMin= 5.14D-05 ErrMax= 5.14D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 7.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.330D-01 0.163D+00 0.786D-01 0.195D+00 0.583D+00 Coeff: 0.135D-01-0.330D-01 0.163D+00 0.786D-01 0.195D+00 0.583D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=8.52D-05 DE=-6.11D-05 OVMax= 2.65D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70225351300 Delta-E= -0.000000213689 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70225351300 IErMin= 7 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-02-0.141D-01 0.163D-01 0.304D-02 0.751D-01 0.434D+00 Coeff-Com: 0.479D+00 Coeff: 0.661D-02-0.141D-01 0.163D-01 0.304D-02 0.751D-01 0.434D+00 Coeff: 0.479D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=1.73D-04 DE=-2.14D-07 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70225359614 Delta-E= -0.000000083145 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70225359614 IErMin= 8 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02-0.664D-02-0.770D-02-0.756D-02 0.349D-01 0.266D+00 Coeff-Com: 0.361D+00 0.357D+00 Coeff: 0.336D-02-0.664D-02-0.770D-02-0.756D-02 0.349D-01 0.266D+00 Coeff: 0.361D+00 0.357D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.17D-05 DE=-8.31D-08 OVMax= 4.26D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70225361079 Delta-E= -0.000000014651 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70225361079 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-03-0.138D-02-0.609D-02-0.406D-02 0.649D-02 0.716D-01 Coeff-Com: 0.129D+00 0.179D+00 0.624D+00 Coeff: 0.759D-03-0.138D-02-0.609D-02-0.406D-02 0.649D-02 0.716D-01 Coeff: 0.129D+00 0.179D+00 0.624D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=2.06D-05 DE=-1.47D-08 OVMax= 2.72D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70225361129 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70225361129 IErMin=10 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-03 0.705D-03-0.274D-02-0.120D-02-0.398D-02-0.121D-01 Coeff-Com: 0.567D-02 0.149D-01 0.527D+00 0.472D+00 Coeff: -0.308D-03 0.705D-03-0.274D-02-0.120D-02-0.398D-02-0.121D-01 Coeff: 0.567D-02 0.149D-01 0.527D+00 0.472D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=6.43D-06 DE=-4.92D-10 OVMax= 2.31D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70225361213 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70225361213 IErMin=11 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 6.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-03 0.741D-03-0.611D-03 0.916D-06-0.394D-02-0.228D-01 Coeff-Com: -0.209D-01-0.259D-01 0.248D+00 0.276D+00 0.550D+00 Coeff: -0.358D-03 0.741D-03-0.611D-03 0.916D-06-0.394D-02-0.228D-01 Coeff: -0.209D-01-0.259D-01 0.248D+00 0.276D+00 0.550D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.81D-06 DE=-8.44D-10 OVMax= 1.00D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70225361221 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70225361221 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04 0.135D-03 0.169D-03 0.156D-03-0.743D-03-0.568D-02 Coeff-Com: -0.787D-02-0.100D-01 0.159D-01 0.342D-01 0.141D+00 0.833D+00 Coeff: -0.683D-04 0.135D-03 0.169D-03 0.156D-03-0.743D-03-0.568D-02 Coeff: -0.787D-02-0.100D-01 0.159D-01 0.342D-01 0.141D+00 0.833D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=7.15D-07 DE=-7.64D-11 OVMax= 3.09D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70225361221 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70225361221 IErMin=13 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 6.55D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.224D-04 0.160D-03 0.103D-03-0.164D-03-0.184D-02 Coeff-Com: -0.301D-02-0.442D-02-0.830D-02-0.908D-03 0.565D-01 0.478D+00 Coeff-Com: 0.484D+00 Coeff: -0.127D-04 0.224D-04 0.160D-03 0.103D-03-0.164D-03-0.184D-02 Coeff: -0.301D-02-0.442D-02-0.830D-02-0.908D-03 0.565D-01 0.478D+00 Coeff: 0.484D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.81D-07 DE=-5.46D-12 OVMax= 1.11D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70225361221 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70225361221 IErMin=14 ErrMin= 4.29D-08 ErrMax= 4.29D-08 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 6.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-04-0.396D-04 0.661D-04 0.231D-04 0.175D-03 0.863D-03 Coeff-Com: 0.741D-03-0.105D-03-0.117D-01-0.138D-01-0.165D-01 0.656D-01 Coeff-Com: 0.461D+00 0.514D+00 Coeff: 0.189D-04-0.396D-04 0.661D-04 0.231D-04 0.175D-03 0.863D-03 Coeff: 0.741D-03-0.105D-03-0.117D-01-0.138D-01-0.165D-01 0.656D-01 Coeff: 0.461D+00 0.514D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=1.22D-07 DE=-4.55D-13 OVMax= 6.04D-07 SCF Done: E(RB+HF-LYP) = -1682.70225361 A.U. after 14 cycles Convg = 0.8381D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132791314144D+03 PE=-8.242818480664D+03 EE= 3.361545837771D+03 Leave Link 502 at Wed Apr 9 10:03:13 2008, MaxMem= 1258291200 cpu: 135.6 (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= 2716 LenP2D= 11090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:03:21 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 10:03:22 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 10:03:49 2008, MaxMem= 1258291200 cpu: 101.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 5.72930579D-03 8.48085423D-02 9.34874184D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001892072 -0.006301232 0.000207495 2 29 -0.001749351 -0.000304274 0.000825427 3 29 -0.000422023 0.001344094 0.001261909 4 29 0.000273876 0.001606150 0.001029203 5 29 -0.000810761 0.000518420 -0.002264512 6 29 -0.004390568 -0.000097174 0.000684195 7 29 0.001767493 0.000707174 -0.000313898 8 29 0.003458424 0.002119715 -0.001731571 9 6 0.004252697 0.020991163 0.031448057 10 8 -0.004271858 -0.020584036 -0.031146306 ------------------------------------------------------------------- Cartesian Forces: Max 0.031448057 RMS 0.009938437 Leave Link 716 at Wed Apr 9 10:03:49 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 13 14 Trust test= 4.59D-01 RLast= 3.44D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00184 0.02762 0.03941 0.06409 0.08094 Eigenvalues --- 0.09362 0.09696 0.10452 0.10969 0.11331 Eigenvalues --- 0.12363 0.14248 0.15478 0.15608 0.19448 Eigenvalues --- 0.20156 0.21470 0.23401 0.25408 0.30412 Eigenvalues --- 0.81490 0.84513 0.89421 1.61370 RFO step: Lambda=-3.39308743D-03. Quartic linear search produced a step of -0.29396. Maximum step size ( 0.555) exceeded in Quadratic search. -- Step size scaled by 0.778 TrRot= -0.006455 0.024158 0.000873 -1.296840 -0.002340 1.297546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03133 0.00189 -0.00126 0.02345 0.01706 0.04839 Y1 -2.19724 -0.00630 0.00680 -0.06613 -0.03418 -2.23142 Z1 0.40525 0.00021 0.00190 0.01481 0.02270 0.42795 X2 4.33186 -0.00175 0.00387 -0.01787 -0.01938 4.31248 Y2 -1.25213 -0.00030 -0.00528 0.04971 0.07084 -1.18128 Z2 -0.43694 0.00083 -0.00759 0.08947 0.08820 -0.34875 X3 0.72288 -0.00042 0.00326 -0.01223 -0.01342 0.70946 Y3 0.21290 0.00134 -0.01368 0.03496 0.03823 0.25113 Z3 -3.46583 0.00126 -0.00034 0.04375 0.04421 -3.42161 X4 -3.65756 0.00027 0.00416 0.01510 0.01480 -3.64277 Y4 -1.00686 0.00161 -0.01386 0.04391 0.04700 -0.95986 Z4 -2.09091 0.00103 -0.00067 0.03498 0.03509 -2.05582 X5 0.77863 -0.00081 0.00930 -0.05271 -0.05257 0.72606 Y5 -0.26146 0.00052 -0.02823 0.13784 0.14427 -0.11719 Z5 4.47814 -0.00226 0.00546 -0.05056 -0.04343 4.43470 X6 1.32779 -0.00439 0.01208 -0.05914 -0.05567 1.27212 Y6 2.48470 -0.00010 -0.02376 0.04555 0.04823 2.53293 Z6 0.65789 0.00068 -0.00579 -0.03704 -0.04680 0.61109 X7 -3.87801 0.00177 -0.00394 0.03579 0.02646 -3.85154 Y7 -3.54499 0.00071 -0.00787 0.06494 0.08348 -3.46151 Z7 2.13567 -0.00031 -0.00497 0.07114 0.07247 2.20813 X8 -2.96250 0.00346 -0.00022 -0.00056 -0.00940 -2.97190 Y8 1.28181 0.00212 -0.02707 0.06098 0.06038 1.34220 Z8 2.01211 -0.00173 -0.00198 -0.05447 -0.06042 1.95169 X9 2.12250 0.00425 -0.01011 0.09923 0.08862 2.21112 Y9 -9.02788 0.02099 0.05886 -0.37099 -0.28412 -9.31200 Z9 0.99791 0.03145 0.01866 -0.01644 0.02552 1.02343 X10 1.89288 -0.00427 -0.01713 0.01912 0.00350 1.89638 Y10 -10.25238 -0.02058 0.05409 -0.25163 -0.17414 -10.42651 Z10 -0.77915 -0.03115 -0.00468 -0.15846 -0.13754 -0.91669 Item Value Threshold Converged? Maximum Force 0.031448 0.000450 NO RMS Force 0.009938 0.000300 NO Maximum Displacement 0.284125 0.001800 NO RMS Displacement 0.084513 0.001200 NO Predicted change in Energy=-3.205262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:03:49 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 0.025604 -1.180817 0.226461 2 29 0 2.282066 -0.625107 -0.184548 3 29 0 0.375432 0.132890 -1.810640 4 29 0 -1.927669 -0.507936 -1.087893 5 29 0 0.384216 -0.062013 2.346743 6 29 0 0.673175 1.340369 0.323376 7 29 0 -2.038149 -1.831750 1.168495 8 29 0 -1.572661 0.710259 1.032791 9 6 0 1.170073 -4.927699 0.541578 10 8 0 1.003523 -5.517472 -0.485089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.359949 0.000000 3 Cu 2.449078 2.618012 0.000000 4 Cu 2.448586 4.307160 2.497458 0.000000 5 Cu 2.424030 3.213463 4.161958 4.164179 0.000000 6 Cu 2.604826 2.590292 2.469956 3.488883 2.478747 7 Cu 2.360131 4.685186 4.308181 2.618392 3.223056 8 Cu 2.603995 4.257233 3.494784 2.471301 2.480371 9 C 3.930424 4.502897 5.636837 5.637862 5.248914 10 O 4.502134 5.065593 5.837651 5.835299 6.177771 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.257681 0.000000 8 Cu 2.438050 2.587838 0.000000 9 C 6.291517 4.502289 6.288915 0.000000 10 O 6.913229 5.056744 6.908352 1.195666 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): 0.2789810 0.2712630 0.2297754 Leave Link 202 at Wed Apr 9 10:03:50 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 2068.5843682635 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 10:03:50 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= 2711 LenP2D= 11064. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:03:54 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 10:03:54 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= -1504.98514108835 Leave Link 401 at Wed Apr 9 10:03:57 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= -1682.69307339205 DIIS: error= 6.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69307339205 IErMin= 1 ErrMin= 6.85D-03 ErrMax= 6.85D-03 EMaxC= 1.00D-01 BMatC= 4.48D-03 BMatP= 4.48D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.55D-03 MaxDP=4.46D-02 OVMax= 4.38D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69731573247 Delta-E= -0.004242340417 Rises=F Damp=T DIIS: error= 3.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69731573247 IErMin= 2 ErrMin= 3.70D-03 ErrMax= 3.70D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 4.48D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: -0.446D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.430D+00 0.143D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.14D-04 MaxDP=3.15D-02 DE=-4.24D-03 OVMax= 2.54D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69962993143 Delta-E= -0.002314198960 Rises=F Damp=F DIIS: error= 8.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69962993143 IErMin= 2 ErrMin= 3.70D-03 ErrMax= 8.95D-03 EMaxC= 1.00D-01 BMatC= 3.26D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.56D-02 WtEn= 9.04D-01 Coeff-Com: -0.634D+00 0.123D+01 0.406D+00 Coeff-En: 0.000D+00 0.287D-01 0.971D+00 Coeff: -0.606D-01 0.143D+00 0.917D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.59D-04 MaxDP=4.79D-02 DE=-2.31D-03 OVMax= 5.85D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.68553972752 Delta-E= 0.014090203905 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69962993143 IErMin= 2 ErrMin= 3.70D-03 ErrMax= 2.34D-02 EMaxC= 1.00D-01 BMatC= 2.13D-02 BMatP= 1.24D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.794D+00 0.206D+00 Coeff: 0.000D+00 0.000D+00 0.794D+00 0.206D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=2.38D-02 DE= 1.41D-02 OVMax= 2.99D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70076289723 Delta-E= -0.015223169708 Rises=F Damp=F DIIS: error= 6.81D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70076289723 IErMin= 2 ErrMin= 3.70D-03 ErrMax= 6.81D-03 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: -0.886D-02-0.119D-01 0.479D+00 0.380D-01 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.403D+00 0.000D+00 0.597D+00 Coeff: -0.958D-03-0.129D-02 0.411D+00 0.411D-02 0.587D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=1.18D-02 DE=-1.52D-02 OVMax= 1.42D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.70219230606 Delta-E= -0.001429408831 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70219230606 IErMin= 6 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.341D-01-0.754D-01 0.181D+00-0.359D-01 0.457D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.424D-02 0.996D+00 Coeff: 0.337D-01-0.746D-01 0.179D+00-0.355D-01 0.452D+00 0.445D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=1.60D-03 DE=-1.43D-03 OVMax= 1.97D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.70223027896 Delta-E= -0.000037972894 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70223027896 IErMin= 7 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 4.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-01-0.512D-01 0.543D-01-0.339D-01 0.254D+00 0.319D+00 Coeff-Com: 0.432D+00 Coeff: 0.254D-01-0.512D-01 0.543D-01-0.339D-01 0.254D+00 0.319D+00 Coeff: 0.432D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=1.05D-04 DE=-3.80D-05 OVMax= 3.19D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70223085278 Delta-E= -0.000000573829 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70223085278 IErMin= 8 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.295D-01 0.234D-01-0.203D-01 0.138D+00 0.182D+00 Coeff-Com: 0.297D+00 0.395D+00 Coeff: 0.149D-01-0.295D-01 0.234D-01-0.203D-01 0.138D+00 0.182D+00 Coeff: 0.297D+00 0.395D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=5.90D-05 DE=-5.74D-07 OVMax= 8.87D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70223089221 Delta-E= -0.000000039424 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70223089221 IErMin= 9 ErrMin= 3.38D-06 ErrMax= 3.38D-06 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.296D-02-0.392D-02-0.131D-02 0.167D-02 0.903D-02 Coeff-Com: 0.404D-01 0.232D+00 0.724D+00 Coeff: 0.164D-02-0.296D-02-0.392D-02-0.131D-02 0.167D-02 0.903D-02 Coeff: 0.404D-01 0.232D+00 0.724D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=2.12D-05 DE=-3.94D-08 OVMax= 5.52D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70223089689 Delta-E= -0.000000004681 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70223089689 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.179D-03-0.246D-02 0.324D-03-0.469D-02-0.355D-02 Coeff-Com: 0.362D-02 0.834D-01 0.304D+00 0.620D+00 Coeff: 0.155D-03-0.179D-03-0.246D-02 0.324D-03-0.469D-02-0.355D-02 Coeff: 0.362D-02 0.834D-01 0.304D+00 0.620D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=5.33D-06 DE=-4.68D-09 OVMax= 1.07D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70223089705 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70223089705 IErMin=11 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.482D-03-0.140D-02 0.589D-03-0.469D-02-0.541D-02 Coeff-Com: -0.492D-02 0.268D-01 0.125D+00 0.549D+00 0.314D+00 Coeff: -0.216D-03 0.482D-03-0.140D-02 0.589D-03-0.469D-02-0.541D-02 Coeff: -0.492D-02 0.268D-01 0.125D+00 0.549D+00 0.314D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.15D-06 DE=-1.59D-10 OVMax= 6.17D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70223089727 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70223089727 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.296D-03-0.290D-03 0.249D-03-0.163D-02-0.238D-02 Coeff-Com: -0.279D-02-0.202D-02 0.117D-01 0.223D+00 0.112D+00 0.662D+00 Coeff: -0.146D-03 0.296D-03-0.290D-03 0.249D-03-0.163D-02-0.238D-02 Coeff: -0.279D-02-0.202D-02 0.117D-01 0.223D+00 0.112D+00 0.662D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=1.01D-06 DE=-2.21D-10 OVMax= 5.35D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70223089729 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70223089729 IErMin=13 ErrMin= 7.82D-08 ErrMax= 7.82D-08 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 8.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.874D-04 0.328D-04 0.382D-04-0.175D-03-0.469D-03 Coeff-Com: -0.971D-03-0.363D-02-0.103D-01 0.394D-01 0.919D-02 0.345D+00 Coeff-Com: 0.622D+00 Coeff: -0.459D-04 0.874D-04 0.328D-04 0.382D-04-0.175D-03-0.469D-03 Coeff: -0.971D-03-0.363D-02-0.103D-01 0.394D-01 0.919D-02 0.345D+00 Coeff: 0.622D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=5.97D-07 DE=-2.05D-11 OVMax= 2.10D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70223089729 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70223089729 IErMin=14 ErrMin= 6.46D-08 ErrMax= 6.46D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-06-0.409D-05 0.108D-03-0.382D-04 0.303D-03 0.259D-03 Coeff-Com: 0.112D-03-0.246D-02-0.140D-01-0.348D-01-0.223D-01 0.107D+00 Coeff-Com: 0.544D+00 0.423D+00 Coeff: -0.625D-06-0.409D-05 0.108D-03-0.382D-04 0.303D-03 0.259D-03 Coeff: 0.112D-03-0.246D-02-0.140D-01-0.348D-01-0.223D-01 0.107D+00 Coeff: 0.544D+00 0.423D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=3.27D-07 DE=-3.18D-12 OVMax= 1.24D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.70223089729 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.70223089729 IErMin=15 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 9.56D-14 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-05-0.125D-04 0.668D-04-0.295D-04 0.213D-03 0.195D-03 Coeff-Com: 0.161D-03-0.120D-02-0.737D-02-0.269D-01-0.132D-01 0.247D-01 Coeff-Com: 0.263D+00 0.260D+00 0.500D+00 Coeff: 0.479D-05-0.125D-04 0.668D-04-0.295D-04 0.213D-03 0.195D-03 Coeff: 0.161D-03-0.120D-02-0.737D-02-0.269D-01-0.132D-01 0.247D-01 Coeff: 0.263D+00 0.260D+00 0.500D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=7.85D-08 DE= 2.27D-12 OVMax= 3.61D-07 SCF Done: E(RB+HF-LYP) = -1682.70223090 A.U. after 15 cycles Convg = 0.4771D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132568804001D+03 PE=-8.248116222104D+03 EE= 3.364260818942D+03 Leave Link 502 at Wed Apr 9 10:04:40 2008, MaxMem= 1258291200 cpu: 141.4 (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= 2711 LenP2D= 11064. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:04:46 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 10:04:46 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 10:05:13 2008, MaxMem= 1258291200 cpu: 100.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.47774788D-03 1.42660928D-01 1.20847566D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001664380 -0.006139804 -0.000285044 2 29 -0.000743381 -0.000088948 0.000639091 3 29 -0.000122308 0.000446393 -0.000427857 4 29 -0.000377226 0.000455597 -0.000307078 5 29 0.000078755 -0.000510351 -0.000336519 6 29 -0.002747901 0.001728705 0.000875088 7 29 0.000862264 0.000349553 0.000080624 8 29 0.001558605 0.002934704 -0.000419462 9 6 -0.007465502 -0.025974152 -0.045630990 10 8 0.007292315 0.026798304 0.045812146 ------------------------------------------------------------------- Cartesian Forces: Max 0.045812146 RMS 0.013842918 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 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 15 14 Trust test=-7.09D-03 RLast= 4.63D-01 DXMaxT set to 2.77D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.49360. 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 0.04839 0.00166 -0.00842 0.00000 -0.00842 0.03997 Y1 -2.23142 -0.00614 0.01687 0.00000 0.01687 -2.21455 Z1 0.42795 -0.00029 -0.01121 0.00000 -0.01121 0.41674 X2 4.31248 -0.00074 0.00956 0.00000 0.00956 4.32204 Y2 -1.18128 -0.00009 -0.03497 0.00000 -0.03497 -1.21625 Z2 -0.34875 0.00064 -0.04354 0.00000 -0.04354 -0.39228 X3 0.70946 -0.00012 0.00662 0.00000 0.00662 0.71609 Y3 0.25113 0.00045 -0.01887 0.00000 -0.01887 0.23226 Z3 -3.42161 -0.00043 -0.02182 0.00000 -0.02182 -3.44344 X4 -3.64277 -0.00038 -0.00730 0.00000 -0.00730 -3.65007 Y4 -0.95986 0.00046 -0.02320 0.00000 -0.02320 -0.98306 Z4 -2.05582 -0.00031 -0.01732 0.00000 -0.01732 -2.07314 X5 0.72606 0.00008 0.02595 0.00000 0.02595 0.75201 Y5 -0.11719 -0.00051 -0.07121 0.00000 -0.07121 -0.18840 Z5 4.43470 -0.00034 0.02144 0.00000 0.02144 4.45614 X6 1.27212 -0.00275 0.02748 0.00000 0.02748 1.29960 Y6 2.53293 0.00173 -0.02381 0.00000 -0.02381 2.50912 Z6 0.61109 0.00088 0.02310 0.00000 0.02310 0.63419 X7 -3.85154 0.00086 -0.01306 0.00000 -0.01306 -3.86461 Y7 -3.46151 0.00035 -0.04121 0.00000 -0.04121 -3.50271 Z7 2.20813 0.00008 -0.03577 0.00000 -0.03577 2.17237 X8 -2.97190 0.00156 0.00464 0.00000 0.00464 -2.96726 Y8 1.34220 0.00293 -0.02980 0.00000 -0.02980 1.31239 Z8 1.95169 -0.00042 0.02982 0.00000 0.02982 1.98152 X9 2.21112 -0.00747 -0.04374 0.00000 -0.04374 2.16738 Y9 -9.31200 -0.02597 0.14024 0.00000 0.14024 -9.17176 Z9 1.02343 -0.04563 -0.01260 0.00000 -0.01260 1.01084 X10 1.89638 0.00729 -0.00173 0.00000 -0.00173 1.89465 Y10 -10.42651 0.02680 0.08595 0.00000 0.08595 -10.34056 Z10 -0.91669 0.04581 0.06789 0.00000 0.06789 -0.84880 Item Value Threshold Converged? Maximum Force 0.045812 0.000450 NO RMS Force 0.013843 0.000300 NO Maximum Displacement 0.140245 0.001800 NO RMS Displacement 0.041716 0.001200 NO Predicted change in Energy=-1.199133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:05:14 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 0.021149 -1.171890 0.220531 2 29 0 2.287127 -0.643612 -0.207586 3 29 0 0.378938 0.122904 -1.822189 4 29 0 -1.931534 -0.520212 -1.097059 5 29 0 0.397947 -0.099697 2.358088 6 29 0 0.687717 1.327771 0.335601 7 29 0 -2.045062 -1.853555 1.149566 8 29 0 -1.570205 0.694487 1.048573 9 6 0 1.146926 -4.853484 0.534912 10 8 0 1.002608 -5.471987 -0.449165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.365802 0.000000 3 Cu 2.444833 2.614513 0.000000 4 Cu 2.444115 4.313177 2.505532 0.000000 5 Cu 2.420893 3.232264 4.186243 4.188240 0.000000 6 Cu 2.589567 2.596057 2.490603 3.511130 2.492405 7 Cu 2.365798 4.698264 4.314336 2.614961 3.241116 8 Cu 2.588711 4.271704 3.516694 2.491945 2.493828 9 C 3.862687 4.424295 5.559692 5.560350 5.146206 10 O 4.461232 5.002155 5.794564 5.792153 6.091616 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.272172 0.000000 8 Cu 2.451038 2.593879 0.000000 9 C 6.201493 4.423365 6.198923 0.000000 10 O 6.852133 4.993724 6.847481 1.171230 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): 0.2767123 0.2733655 0.2313489 Leave Link 202 at Wed Apr 9 10:05:14 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 2067.2333598682 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 10:05:14 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= 2714 LenP2D= 11080. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:05:18 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 10:05:18 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= -1503.33601938962 Leave Link 401 at Wed Apr 9 10:05:21 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= -1682.70122397931 DIIS: error= 3.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70122397931 IErMin= 1 ErrMin= 3.38D-03 ErrMax= 3.38D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.48D-04 MaxDP=1.97D-02 OVMax= 2.27D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70223554671 Delta-E= -0.001011567404 Rises=F Damp=T DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70223554671 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D+00 0.154D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=1.49D-02 DE=-1.01D-03 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70286900223 Delta-E= -0.000633455524 Rises=F Damp=F DIIS: error= 4.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70286900223 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 4.04D-03 EMaxC= 1.00D-01 BMatC= 6.52D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.639D+00 0.125D+01 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.869D-01 0.170D+00 0.916D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=2.02D-02 DE=-6.33D-04 OVMax= 2.36D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70069098368 Delta-E= 0.002178018554 Rises=F Damp=F DIIS: error= 9.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70286900223 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 9.31D-03 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.39D-02 WtEn= 9.06D-01 Coeff-Com: -0.131D+00 0.222D+00 0.653D+00 0.255D+00 Coeff-En: 0.000D+00 0.000D+00 0.771D+00 0.229D+00 Coeff: -0.123D-01 0.209D-01 0.760D+00 0.231D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.04D-02 DE= 2.18D-03 OVMax= 1.24D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70320403020 Delta-E= -0.002513046522 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70320403020 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.35D-02 Coeff-Com: -0.172D-01 0.969D-02 0.481D+00 0.992D-01 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.319D+00 0.000D+00 0.681D+00 Coeff: -0.168D-01 0.946D-02 0.478D+00 0.969D-01 0.433D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.38D-05 MaxDP=3.64D-03 DE=-2.51D-03 OVMax= 4.24D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70337900470 Delta-E= -0.000174974499 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70337900470 IErMin= 6 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 2.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.381D-01 0.224D+00 0.252D-01 0.309D+00 0.466D+00 Coeff: 0.143D-01-0.381D-01 0.224D+00 0.252D-01 0.309D+00 0.466D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=1.52D-04 DE=-1.75D-04 OVMax= 3.27D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70337937104 Delta-E= -0.000000366340 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70337937104 IErMin= 7 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 5.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01-0.327D-01 0.388D-01-0.696D-02 0.117D+00 0.324D+00 Coeff-Com: 0.544D+00 Coeff: 0.163D-01-0.327D-01 0.388D-01-0.696D-02 0.117D+00 0.324D+00 Coeff: 0.544D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=7.36D-05 DE=-3.66D-07 OVMax= 1.41D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70337945771 Delta-E= -0.000000086668 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70337945771 IErMin= 8 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.211D-01 0.144D-01-0.675D-02 0.663D-01 0.203D+00 Coeff-Com: 0.383D+00 0.351D+00 Coeff: 0.108D-01-0.211D-01 0.144D-01-0.675D-02 0.663D-01 0.203D+00 Coeff: 0.383D+00 0.351D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=4.22D-05 DE=-8.67D-08 OVMax= 2.23D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70337946594 Delta-E= -0.000000008231 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70337946594 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.265D-02-0.379D-02-0.192D-02 0.307D-02 0.205D-01 Coeff-Com: 0.646D-01 0.160D+00 0.759D+00 Coeff: 0.146D-02-0.265D-02-0.379D-02-0.192D-02 0.307D-02 0.205D-01 Coeff: 0.646D-01 0.160D+00 0.759D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=7.17D-06 DE=-8.23D-09 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70337946606 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70337946606 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.451D-03-0.396D-02-0.107D-02-0.216D-02 0.104D-02 Coeff-Com: 0.170D-01 0.910D-01 0.577D+00 0.321D+00 Coeff: 0.314D-03-0.451D-03-0.396D-02-0.107D-02-0.216D-02 0.104D-02 Coeff: 0.170D-01 0.910D-01 0.577D+00 0.321D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.98D-06 DE=-1.23D-10 OVMax= 8.52D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70337946634 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70337946634 IErMin=11 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.462D-03-0.108D-02-0.881D-04-0.182D-02-0.451D-02 Coeff-Com: -0.640D-02 0.124D-01 0.999D-01 0.178D+00 0.723D+00 Coeff: -0.219D-03 0.462D-03-0.108D-02-0.881D-04-0.182D-02-0.451D-02 Coeff: -0.640D-02 0.124D-01 0.999D-01 0.178D+00 0.723D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=1.04D-06 DE=-2.81D-10 OVMax= 4.45D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70337946637 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70337946637 IErMin=12 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.237D-03-0.232D-03 0.254D-05-0.591D-03-0.232D-02 Coeff-Com: -0.331D-02-0.549D-03 0.773D-02 0.532D-01 0.367D+00 0.578D+00 Coeff: -0.119D-03 0.237D-03-0.232D-03 0.254D-05-0.591D-03-0.232D-02 Coeff: -0.331D-02-0.549D-03 0.773D-02 0.532D-01 0.367D+00 0.578D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=5.25D-07 DE=-2.46D-11 OVMax= 2.07D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70337946637 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70337946637 IErMin=13 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-04 0.988D-04 0.638D-05 0.961D-05-0.113D-03-0.905D-03 Coeff-Com: -0.161D-02-0.227D-02-0.101D-01 0.973D-02 0.159D+00 0.429D+00 Coeff-Com: 0.417D+00 Coeff: -0.514D-04 0.988D-04 0.638D-05 0.961D-05-0.113D-03-0.905D-03 Coeff: -0.161D-02-0.227D-02-0.101D-01 0.973D-02 0.159D+00 0.429D+00 Coeff: 0.417D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.52D-07 DE=-1.36D-12 OVMax= 7.28D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.70337946637 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70337946637 IErMin=14 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 8.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-05-0.104D-04 0.107D-03 0.164D-04 0.119D-03 0.155D-03 Coeff-Com: -0.198D-04-0.146D-02-0.154D-01-0.180D-01-0.320D-01 0.132D+00 Coeff-Com: 0.318D+00 0.616D+00 Coeff: 0.323D-05-0.104D-04 0.107D-03 0.164D-04 0.119D-03 0.155D-03 Coeff: -0.198D-04-0.146D-02-0.154D-01-0.180D-01-0.320D-01 0.132D+00 Coeff: 0.318D+00 0.616D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=9.16D-08 DE= 0.00D+00 OVMax= 7.12D-07 SCF Done: E(RB+HF-LYP) = -1682.70337947 A.U. after 14 cycles Convg = 0.6602D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132677851114D+03 PE=-8.245566842307D+03 EE= 3.362952251859D+03 Leave Link 502 at Wed Apr 9 10:06:03 2008, MaxMem= 1258291200 cpu: 133.9 (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= 2714 LenP2D= 11080. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:06:11 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 10:06:11 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: 100.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.10366115D-03 1.15053683D-01 1.05132447D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001773599 -0.006237522 -0.000065426 2 29 -0.001230727 -0.000210828 0.000729421 3 29 -0.000276608 0.000924292 0.000451356 4 29 -0.000043908 0.001064140 0.000391958 5 29 -0.000367513 0.000026077 -0.001291586 6 29 -0.003595806 0.000779122 0.000764496 7 29 0.001309651 0.000510461 -0.000112621 8 29 0.002534182 0.002505621 -0.001107804 9 6 -0.001138167 -0.005259661 -0.008093392 10 8 0.001035297 0.005898296 0.008333598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008333598 RMS 0.003045130 Leave Link 716 at Wed Apr 9 10:06:39 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 13 14 16 Eigenvalues --- 0.00026 0.02758 0.03982 0.06338 0.08087 Eigenvalues --- 0.09361 0.09681 0.10451 0.10980 0.11329 Eigenvalues --- 0.12363 0.14229 0.15507 0.15607 0.19964 Eigenvalues --- 0.20976 0.21470 0.23417 0.25408 0.30385 Eigenvalues --- 0.81457 0.84515 0.89404 1.65775 RFO step: Lambda=-2.25693740D-03. Quartic linear search produced a step of -0.00014. Maximum step size ( 0.277) exceeded in Quadratic search. -- Step size scaled by 0.319 TrRot= -0.003359 0.012894 0.000718 -1.298846 -0.000984 1.299148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03997 0.00177 0.00000 0.00958 0.00679 0.04675 Y1 -2.21455 -0.00624 0.00000 -0.03401 -0.02070 -2.23525 Z1 0.41674 -0.00007 0.00000 -0.00001 0.00285 0.41960 X2 4.32204 -0.00123 0.00000 -0.00928 -0.01218 4.30986 Y2 -1.21625 -0.00021 -0.00001 0.02592 0.03978 -1.17647 Z2 -0.39228 0.00073 -0.00001 0.03886 0.04184 -0.35044 X3 0.71609 -0.00028 0.00000 -0.00744 -0.00997 0.70612 Y3 0.23226 0.00092 0.00000 0.02308 0.03293 0.26519 Z3 -3.44344 0.00045 0.00000 0.01697 0.01763 -3.42580 X4 -3.65007 -0.00004 0.00000 0.00330 0.00078 -3.64929 Y4 -0.98306 0.00106 0.00000 0.02694 0.03678 -0.94628 Z4 -2.07314 0.00039 0.00000 0.01367 0.01433 -2.05881 X5 0.75201 -0.00037 0.00000 -0.02313 -0.02762 0.72439 Y5 -0.18840 0.00003 -0.00001 0.05893 0.07624 -0.11216 Z5 4.45614 -0.00129 0.00000 -0.02450 -0.02347 4.43267 X6 1.29960 -0.00360 0.00000 -0.02889 -0.03318 1.26642 Y6 2.50912 0.00078 0.00000 0.02923 0.04309 2.55222 Z6 0.63419 0.00076 0.00000 -0.01051 -0.01186 0.62234 X7 -3.86461 0.00131 0.00000 0.01455 0.01166 -3.85295 Y7 -3.50271 0.00051 -0.00001 0.03250 0.04632 -3.45639 Z7 2.17237 -0.00011 -0.00001 0.03039 0.03337 2.20574 X8 -2.96726 0.00253 0.00000 0.00041 -0.00388 -2.97113 Y8 1.31239 0.00251 0.00000 0.03687 0.05072 1.36311 Z8 1.98152 -0.00111 0.00000 -0.01898 -0.02033 1.96119 X9 2.16738 -0.00114 -0.00001 0.03984 0.03904 2.20642 Y9 -9.17176 -0.00526 0.00002 -0.18609 -0.17158 -9.34334 Z9 1.01084 -0.00809 0.00000 -0.03749 -0.02732 0.98352 X10 1.89465 0.00104 0.00000 0.02852 0.02856 1.92322 Y10 -10.34056 0.00590 0.00001 -0.14623 -0.13358 -10.47414 Z10 -0.84880 0.00833 0.00001 -0.03824 -0.02706 -0.87585 Item Value Threshold Converged? Maximum Force 0.008334 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.171582 0.001800 NO RMS Displacement 0.049913 0.001200 NO Predicted change in Energy=-7.186664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:06:39 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 0.024740 -1.182845 0.222041 2 29 0 2.280680 -0.622561 -0.185446 3 29 0 0.373664 0.140332 -1.812857 4 29 0 -1.931124 -0.500751 -1.089477 5 29 0 0.383333 -0.059352 2.345669 6 29 0 0.670159 1.350575 0.329327 7 29 0 -2.038892 -1.829045 1.167226 8 29 0 -1.572256 0.721327 1.037817 9 6 0 1.167586 -4.944282 0.520454 10 8 0 1.017722 -5.542674 -0.463482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.359922 0.000000 3 Cu 2.452214 2.620531 0.000000 4 Cu 2.451680 4.309455 2.499262 0.000000 5 Cu 2.429119 3.213047 4.163329 4.165546 0.000000 6 Cu 2.616542 2.598468 2.478215 3.493864 2.477054 7 Cu 2.359984 4.684445 4.310425 2.620818 3.222998 8 Cu 2.615676 4.259991 3.500072 2.479444 2.478763 9 C 3.942532 4.518246 5.650482 5.651446 5.273424 10 O 4.523723 5.087227 5.876409 5.874398 6.193594 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.260401 0.000000 8 Cu 2.434407 2.595938 0.000000 9 C 6.317372 4.517136 6.314549 0.000000 10 O 6.947390 5.078695 6.942593 1.161319 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): 0.2789736 0.2695797 0.2286727 Leave Link 202 at Wed Apr 9 10:06:39 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 2066.1003223960 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= 2709 LenP2D= 11057. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:06:43 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 10:06:44 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= -1503.58310159183 Leave Link 401 at Wed Apr 9 10:06:46 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. 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= -1682.70321653275 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70321653275 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.75D-04 MaxDP=2.58D-02 OVMax= 9.99D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70350749331 Delta-E= -0.000290960565 Rises=F Damp=T DIIS: error= 5.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70350749331 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 8.80D-05 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.635D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.631D+00 0.163D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=1.44D-02 DE=-2.91D-04 OVMax= 5.84D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70368531660 Delta-E= -0.000177823291 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70368531660 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 8.80D-05 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.640D+00 0.128D+01 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.228D+00 0.886D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=9.89D-03 DE=-1.78D-04 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70312906131 Delta-E= 0.000556255293 Rises=F Damp=F DIIS: error= 4.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70368531660 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 4.64D-03 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 8.80D-05 IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01 Coeff-Com: -0.251D+00 0.477D+00 0.574D+00 0.201D+00 Coeff-En: 0.000D+00 0.000D+00 0.756D+00 0.244D+00 Coeff: -0.321D-01 0.610D-01 0.733D+00 0.238D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=5.13D-03 DE= 5.56D-04 OVMax= 6.12D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70379561007 Delta-E= -0.000666548766 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70379561007 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 8.80D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.639D-01 0.109D+00 0.482D+00 0.127D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.273D+00 0.000D+00 0.727D+00 Coeff: -0.632D-01 0.108D+00 0.480D+00 0.125D+00 0.350D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=1.62D-03 DE=-6.67D-04 OVMax= 1.88D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70383451682 Delta-E= -0.000038906750 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70383451682 IErMin= 6 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-02 0.650D-02 0.234D+00 0.501D-01 0.246D+00 0.470D+00 Coeff: -0.723D-02 0.650D-02 0.234D+00 0.501D-01 0.246D+00 0.470D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=9.80D-05 DE=-3.89D-05 OVMax= 3.04D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70383467607 Delta-E= -0.000000159245 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70383467607 IErMin= 7 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.316D-01 0.143D-01-0.113D-02 0.569D-01 0.325D+00 Coeff-Com: 0.621D+00 Coeff: 0.160D-01-0.316D-01 0.143D-01-0.113D-02 0.569D-01 0.325D+00 Coeff: 0.621D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=4.28D-05 DE=-1.59D-07 OVMax= 1.10D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70383471389 Delta-E= -0.000000037825 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70383471389 IErMin= 8 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.224D-01 0.845D-03-0.250D-02 0.292D-01 0.204D+00 Coeff-Com: 0.428D+00 0.352D+00 Coeff: 0.115D-01-0.224D-01 0.845D-03-0.250D-02 0.292D-01 0.204D+00 Coeff: 0.428D+00 0.352D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=1.14D-05 DE=-3.78D-08 OVMax= 3.01D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70383471606 Delta-E= -0.000000002169 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70383471606 IErMin= 9 ErrMin= 6.26D-07 ErrMax= 6.26D-07 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.284D-02-0.513D-02-0.154D-02-0.131D-02 0.959D-02 Coeff-Com: 0.434D-01 0.224D+00 0.732D+00 Coeff: 0.153D-02-0.284D-02-0.513D-02-0.154D-02-0.131D-02 0.959D-02 Coeff: 0.434D-01 0.224D+00 0.732D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=4.08D-06 DE=-2.17D-09 OVMax= 2.15D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70383471636 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70383471636 IErMin= 9 ErrMin= 6.26D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.934D-03-0.389D-02-0.781D-03-0.499D-02-0.222D-01 Coeff-Com: -0.262D-01 0.127D+00 0.561D+00 0.370D+00 Coeff: -0.426D-03 0.934D-03-0.389D-02-0.781D-03-0.499D-02-0.222D-01 Coeff: -0.262D-01 0.127D+00 0.561D+00 0.370D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.74D-06 DE=-2.96D-10 OVMax= 6.70D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70383471645 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70383471645 IErMin=11 ErrMin= 9.49D-08 ErrMax= 9.49D-08 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.100D-02-0.390D-03-0.156D-04-0.147D-02-0.112D-01 Coeff-Com: -0.194D-01 0.466D-02 0.895D-01 0.132D+00 0.806D+00 Coeff: -0.508D-03 0.100D-02-0.390D-03-0.156D-04-0.147D-02-0.112D-01 Coeff: -0.194D-01 0.466D-02 0.895D-01 0.132D+00 0.806D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=1.48D-06 DE=-8.55D-11 OVMax= 4.03D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70383471646 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70383471646 IErMin=12 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 8.90D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.453D-03 0.152D-03 0.736D-04-0.373D-03-0.411D-02 Coeff-Com: -0.804D-02-0.964D-02 0.559D-02 0.246D-01 0.438D+00 0.554D+00 Coeff: -0.233D-03 0.453D-03 0.152D-03 0.736D-04-0.373D-03-0.411D-02 Coeff: -0.804D-02-0.964D-02 0.559D-02 0.246D-01 0.438D+00 0.554D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.29D-07 DE=-1.50D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70383471645 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.70383471646 IErMin=13 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 9.35D-14 BMatP= 8.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.618D-05 0.152D-03 0.337D-04 0.149D-03 0.387D-03 Coeff-Com: 0.359D-03-0.468D-02-0.150D-01-0.191D-01 0.289D-01 0.283D+00 Coeff-Com: 0.726D+00 Coeff: 0.122D-05-0.618D-05 0.152D-03 0.337D-04 0.149D-03 0.387D-03 Coeff: 0.359D-03-0.468D-02-0.150D-01-0.191D-01 0.289D-01 0.283D+00 Coeff: 0.726D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=9.34D-08 DE= 5.46D-12 OVMax= 6.35D-07 SCF Done: E(RB+HF-LYP) = -1682.70383472 A.U. after 13 cycles Convg = 0.5149D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132707732583D+03 PE=-8.243293702951D+03 EE= 3.361781813256D+03 Leave Link 502 at Wed Apr 9 10:07:23 2008, MaxMem= 1258291200 cpu: 129.5 (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= 2709 LenP2D= 11057. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:07:31 2008, MaxMem= 1258291200 cpu: 22.4 (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 10:07:31 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 10:07:57 2008, MaxMem= 1258291200 cpu: 100.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 5.95035589D-03 7.88213102D-02 8.85632036D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001471983 -0.005352887 -0.000236194 2 29 -0.000987317 0.000198834 0.000686150 3 29 -0.000175275 0.000517685 0.000248710 4 29 -0.000010360 0.000639512 0.000228933 5 29 0.000067762 -0.000804124 -0.000622089 6 29 -0.002580530 0.001127056 0.000307978 7 29 0.000911258 0.000713253 0.000035032 8 29 0.001429246 0.002251452 -0.000874579 9 6 0.001253744 0.004963487 0.008187037 10 8 -0.001380511 -0.004254268 -0.007960977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008187037 RMS 0.002757293 Leave Link 716 at Wed Apr 9 10:07:57 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 15 14 16 17 Trust test= 6.33D-01 RLast= 2.73D-01 DXMaxT set to 2.77D-01 Eigenvalues --- -0.00051 0.02755 0.03844 0.05965 0.08082 Eigenvalues --- 0.09360 0.09710 0.10442 0.10936 0.11328 Eigenvalues --- 0.12363 0.14204 0.15520 0.15608 0.19963 Eigenvalues --- 0.21473 0.23319 0.25408 0.26566 0.30389 Eigenvalues --- 0.81417 0.84628 0.89469 1.79377 RFO step: Lambda=-1.98384309D-03. Quartic linear search produced a step of 0.35732. Maximum step size ( 0.277) exceeded in Quadratic search. -- Step size scaled by 0.274 TrRot= -0.003493 0.013126 0.000511 1.844427 0.000745 -1.844202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.04675 0.00147 0.00242 0.01118 0.01054 0.05729 Y1 -2.23525 -0.00535 -0.00740 -0.03523 -0.02918 -2.26443 Z1 0.41960 -0.00024 0.00102 0.00384 0.00702 0.42662 X2 4.30986 -0.00099 -0.00435 -0.00984 -0.01737 4.29249 Y2 -1.17647 0.00020 0.01421 0.02854 0.05664 -1.11983 Z2 -0.35044 0.00069 0.01495 0.03335 0.05048 -0.29996 X3 0.70612 -0.00018 -0.00356 -0.00825 -0.01468 0.69144 Y3 0.26519 0.00052 0.01177 0.02215 0.04476 0.30995 Z3 -3.42580 0.00025 0.00630 0.01000 0.01674 -3.40906 X4 -3.64929 -0.00001 0.00028 0.00062 -0.00198 -3.65127 Y4 -0.94628 0.00064 0.01314 0.02576 0.04974 -0.89654 Z4 -2.05881 0.00023 0.00512 0.00743 0.01298 -2.04584 X5 0.72439 0.00007 -0.00987 -0.02008 -0.03432 0.69007 Y5 -0.11216 -0.00080 0.02724 0.05117 0.09486 -0.01730 Z5 4.43267 -0.00062 -0.00839 -0.02196 -0.02968 4.40300 X6 1.26642 -0.00258 -0.01186 -0.02669 -0.04275 1.22367 Y6 2.55222 0.00113 0.01540 0.03390 0.06314 2.61536 Z6 0.62234 0.00031 -0.00424 -0.00637 -0.01172 0.61062 X7 -3.85295 0.00091 0.00417 0.01039 0.01138 -3.84157 Y7 -3.45639 0.00071 0.01655 0.03394 0.06436 -3.39203 Z7 2.20574 0.00004 0.01192 0.02570 0.03980 2.24554 X8 -2.97113 0.00143 -0.00139 -0.00101 -0.00660 -2.97773 Y8 1.36311 0.00225 0.01812 0.04056 0.07253 1.43564 Z8 1.96119 -0.00087 -0.00726 -0.01336 -0.02173 1.93946 X9 2.20642 0.00125 0.01395 0.05024 0.06266 2.26908 Y9 -9.34334 0.00496 -0.06131 -0.19083 -0.23780 -9.58114 Z9 0.98352 0.00819 -0.00976 -0.01011 -0.01202 0.97149 X10 1.92322 -0.00138 0.01021 0.02381 0.03311 1.95633 Y10 -10.47414 -0.00425 -0.04773 -0.14421 -0.17904 -10.65318 Z10 -0.87585 -0.00796 -0.00967 -0.05077 -0.05188 -0.92774 Item Value Threshold Converged? Maximum Force 0.008187 0.000450 NO RMS Force 0.002757 0.000300 NO Maximum Displacement 0.237804 0.001800 NO RMS Displacement 0.067657 0.001200 NO Predicted change in Energy=-5.685697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:07:58 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 0.030319 -1.198285 0.225756 2 29 0 2.271487 -0.592591 -0.158730 3 29 0 0.365894 0.164016 -1.803997 4 29 0 -1.932170 -0.474430 -1.082609 5 29 0 0.365170 -0.009156 2.329965 6 29 0 0.647539 1.383989 0.323127 7 29 0 -2.032873 -1.794984 1.188289 8 29 0 -1.575747 0.759709 1.026320 9 6 0 1.200745 -5.070122 0.514092 10 8 0 1.035245 -5.637420 -0.490938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.353196 0.000000 3 Cu 2.467463 2.628810 0.000000 4 Cu 2.467214 4.305606 2.491809 0.000000 5 Cu 2.440051 3.188737 4.137588 4.140038 0.000000 6 Cu 2.656800 2.603125 2.468262 3.476308 2.459266 7 Cu 2.353567 4.667732 4.306453 2.628874 3.200502 8 Cu 2.655954 4.246678 3.483607 2.469356 2.461261 9 C 4.055140 4.652684 5.785043 5.786622 5.441411 10 O 4.607543 5.204706 5.985718 5.984321 6.331181 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.247233 0.000000 8 Cu 2.413962 2.600318 0.000000 9 C 6.480591 4.651597 6.477516 0.000000 10 O 7.079069 5.195909 7.074081 1.165892 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): 0.2815131 0.2639892 0.2248434 Leave Link 202 at Wed Apr 9 10:07:58 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 2062.5422452968 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 10:07:58 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= 2709 LenP2D= 11046. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:08:01 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 10:08:02 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= -1503.01400498450 Leave Link 401 at Wed Apr 9 10:08:04 2008, MaxMem= 1258291200 cpu: 7.8 (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= -1682.70265856137 DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70265856137 IErMin= 1 ErrMin= 2.33D-03 ErrMax= 2.33D-03 EMaxC= 1.00D-01 BMatC= 7.44D-04 BMatP= 7.44D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.02D-03 MaxDP=3.23D-02 OVMax= 2.00D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70340319737 Delta-E= -0.000744636001 Rises=F Damp=T DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70340319737 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 7.44D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.102D+01 0.202D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+01 0.201D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.71D-04 MaxDP=1.83D-02 DE=-7.45D-04 OVMax= 8.53D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70412113668 Delta-E= -0.000717939307 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70412113668 IErMin= 3 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 8.34D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: -0.718D+00 0.136D+01 0.357D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.709D+00 0.134D+01 0.365D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=2.40D-03 DE=-7.18D-04 OVMax= 4.99D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70422095767 Delta-E= -0.000099820988 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70422095767 IErMin= 4 ErrMin= 3.44D-04 ErrMax= 3.44D-04 EMaxC= 1.00D-01 BMatC= 9.81D-06 BMatP= 8.34D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.375D+00 0.703D+00 0.258D+00 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.141D-02 0.999D+00 Coeff: -0.374D+00 0.701D+00 0.257D+00 0.416D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=4.80D-04 DE=-9.98D-05 OVMax= 6.15D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70422768846 Delta-E= -0.000006730794 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70422768846 IErMin= 5 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 9.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.796D-01 0.848D-01 0.273D+00 0.606D+00 Coeff: -0.440D-01 0.796D-01 0.848D-01 0.273D+00 0.606D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=1.32D-04 DE=-6.73D-06 OVMax= 4.12D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70422848412 Delta-E= -0.000000795652 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70422848412 IErMin= 6 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.565D-02 0.348D-01 0.148D+00 0.411D+00 0.405D+00 Coeff: -0.402D-02 0.565D-02 0.348D-01 0.148D+00 0.411D+00 0.405D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=6.80D-05 DE=-7.96D-07 OVMax= 3.03D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70422864548 Delta-E= -0.000000161360 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70422864548 IErMin= 7 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.203D-01 0.255D-02 0.409D-01 0.124D+00 0.299D+00 Coeff-Com: 0.543D+00 Coeff: 0.104D-01-0.203D-01 0.255D-02 0.409D-01 0.124D+00 0.299D+00 Coeff: 0.543D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=5.20D-05 DE=-1.61D-07 OVMax= 1.40D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70422869383 Delta-E= -0.000000048350 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70422869383 IErMin= 8 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-02-0.146D-01-0.244D-02 0.989D-02 0.406D-01 0.153D+00 Coeff-Com: 0.337D+00 0.469D+00 Coeff: 0.765D-02-0.146D-01-0.244D-02 0.989D-02 0.406D-01 0.153D+00 Coeff: 0.337D+00 0.469D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=1.02D-05 DE=-4.83D-08 OVMax= 2.88D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70422869558 Delta-E= -0.000000001753 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70422869558 IErMin= 9 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 7.37D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.541D-02-0.224D-02-0.300D-02-0.117D-02 0.311D-01 Coeff-Com: 0.101D+00 0.365D+00 0.512D+00 Coeff: 0.287D-02-0.541D-02-0.224D-02-0.300D-02-0.117D-02 0.311D-01 Coeff: 0.101D+00 0.365D+00 0.512D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=7.26D-06 DE=-1.75D-09 OVMax= 1.76D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70422869622 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70422869622 IErMin=10 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.445D-03-0.855D-03-0.313D-02-0.739D-02-0.740D-02 Coeff-Com: -0.218D-02 0.953D-01 0.363D+00 0.563D+00 Coeff: 0.256D-03-0.445D-03-0.855D-03-0.313D-02-0.739D-02-0.740D-02 Coeff: -0.218D-02 0.953D-01 0.363D+00 0.563D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.45D-06 DE=-6.38D-10 OVMax= 1.39D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70422869642 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70422869642 IErMin=11 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.377D-03-0.284D-03-0.152D-02-0.429D-02-0.774D-02 Coeff-Com: -0.121D-01 0.123D-01 0.174D+00 0.363D+00 0.477D+00 Coeff: -0.188D-03 0.377D-03-0.284D-03-0.152D-02-0.429D-02-0.774D-02 Coeff: -0.121D-01 0.123D-01 0.174D+00 0.363D+00 0.477D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=2.44D-06 DE=-1.99D-10 OVMax= 3.70D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70422869643 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70422869643 IErMin=12 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.454D-03 0.298D-04-0.294D-03-0.130D-02-0.435D-02 Coeff-Com: -0.962D-02-0.165D-01 0.248D-01 0.106D+00 0.336D+00 0.565D+00 Coeff: -0.236D-03 0.454D-03 0.298D-04-0.294D-03-0.130D-02-0.435D-02 Coeff: -0.962D-02-0.165D-01 0.248D-01 0.106D+00 0.336D+00 0.565D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=6.11D-07 DE=-1.41D-11 OVMax= 2.19D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70422869644 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70422869644 IErMin=13 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 3.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.253D-03 0.661D-04 0.391D-04-0.262D-03-0.168D-02 Coeff-Com: -0.475D-02-0.141D-01-0.101D-01 0.149D-01 0.167D+00 0.355D+00 Coeff-Com: 0.494D+00 Coeff: -0.133D-03 0.253D-03 0.661D-04 0.391D-04-0.262D-03-0.168D-02 Coeff: -0.475D-02-0.141D-01-0.101D-01 0.149D-01 0.167D+00 0.355D+00 Coeff: 0.494D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=1.73D-07 DE=-5.91D-12 OVMax= 8.96D-07 SCF Done: E(RB+HF-LYP) = -1682.70422870 A.U. after 13 cycles Convg = 0.8887D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132688335848D+03 PE=-8.236150515247D+03 EE= 3.358215705406D+03 Leave Link 502 at Wed Apr 9 10:08:42 2008, MaxMem= 1258291200 cpu: 128.1 (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= 2709 LenP2D= 11046. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:08:49 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 10:08:49 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 10:09:16 2008, MaxMem= 1258291200 cpu: 100.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.74758043D-03 6.30025860D-02 8.32905105D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000847933 -0.003904245 -0.000807359 2 29 -0.000798037 0.000787624 0.000626391 3 29 -0.000061425 -0.000079059 0.000502075 4 29 0.000365921 0.000100976 0.000430807 5 29 0.000614315 -0.001885222 0.000193666 6 29 -0.001198228 0.001384119 -0.000523961 7 29 0.000477415 0.001096768 0.000154888 8 29 -0.000079145 0.001682910 -0.000760305 9 6 -0.000088619 0.000180981 -0.000138768 10 8 -0.000080130 0.000635148 0.000322566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904245 RMS 0.001031107 Leave Link 716 at Wed Apr 9 10:09:16 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 15 17 18 Trust test= 6.93D-01 RLast= 3.71D-01 DXMaxT set to 2.77D-01 Eigenvalues --- 0.00193 0.02749 0.03725 0.05947 0.08076 Eigenvalues --- 0.09358 0.09710 0.10440 0.10925 0.11328 Eigenvalues --- 0.12363 0.14170 0.15520 0.15607 0.19961 Eigenvalues --- 0.21478 0.23315 0.25408 0.26477 0.30395 Eigenvalues --- 0.81360 0.84568 0.89453 1.79361 RFO step: Lambda=-1.74539323D-04. Quartic linear search produced a step of 0.48844. TrRot= -0.000246 0.001111 0.000188 -1.295483 -0.000289 1.295576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.05729 0.00085 0.00515 0.00145 0.00654 0.06383 Y1 -2.26443 -0.00390 -0.01425 -0.00799 -0.02100 -2.28543 Z1 0.42662 -0.00081 0.00343 -0.00248 0.00178 0.42840 X2 4.29249 -0.00080 -0.00849 -0.00430 -0.01291 4.27957 Y2 -1.11983 0.00079 0.02766 0.01014 0.03924 -1.08060 Z2 -0.29996 0.00063 0.02466 0.01607 0.04155 -0.25840 X3 0.69144 -0.00006 -0.00717 0.00000 -0.00718 0.68426 Y3 0.30995 -0.00008 0.02186 -0.00485 0.01724 0.32718 Z3 -3.40906 0.00050 0.00818 0.00665 0.01498 -3.39408 X4 -3.65127 0.00037 -0.00097 0.00612 0.00515 -3.64613 Y4 -0.89654 0.00010 0.02429 -0.00268 0.02182 -0.87472 Z4 -2.04584 0.00043 0.00634 0.00516 0.01165 -2.03419 X5 0.69007 0.00061 -0.01676 0.00126 -0.01609 0.67398 Y5 -0.01730 -0.00189 0.04633 -0.00754 0.04118 0.02388 Z5 4.40300 0.00019 -0.01450 -0.00424 -0.01850 4.38449 X6 1.22367 -0.00120 -0.02088 -0.00674 -0.02816 1.19551 Y6 2.61536 0.00138 0.03084 0.00913 0.04136 2.65672 Z6 0.61062 -0.00052 -0.00572 -0.01050 -0.01668 0.59395 X7 -3.84157 0.00048 0.00556 0.00653 0.01197 -3.82960 Y7 -3.39203 0.00110 0.03144 0.01233 0.04516 -3.34687 Z7 2.24554 0.00015 0.01944 0.01170 0.03196 2.27750 X8 -2.97773 -0.00008 -0.00322 -0.00507 -0.00882 -2.98655 Y8 1.43564 0.00168 0.03543 0.00939 0.04618 1.48182 Z8 1.93946 -0.00076 -0.01061 -0.00981 -0.02088 1.91858 X9 2.26908 -0.00009 0.03061 0.00126 0.03245 2.30153 Y9 -9.58114 0.00018 -0.11615 -0.01913 -0.13369 -9.71483 Z9 0.97149 -0.00014 -0.00587 -0.01262 -0.01542 0.95607 X10 1.95633 -0.00008 0.01617 0.00007 0.01707 1.97340 Y10 -10.65318 0.00064 -0.08745 -0.01106 -0.09749 -10.75067 Z10 -0.92774 0.00032 -0.02534 -0.00843 -0.03044 -0.95818 Item Value Threshold Converged? Maximum Force 0.003904 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.133690 0.001800 NO RMS Displacement 0.039135 0.001200 NO Predicted change in Energy=-1.136069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:09:16 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 0.033777 -1.209400 0.226698 2 29 0 2.264653 -0.571827 -0.136741 3 29 0 0.362095 0.173138 -1.796070 4 29 0 -1.929446 -0.462881 -1.076446 5 29 0 0.356653 0.012637 2.320174 6 29 0 0.632637 1.405874 0.314303 7 29 0 -2.026536 -1.771087 1.205200 8 29 0 -1.580417 0.784147 1.015270 9 6 0 1.217915 -5.140868 0.505932 10 8 0 1.044280 -5.689009 -0.507046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.348487 0.000000 3 Cu 2.472002 2.632124 0.000000 4 Cu 2.471785 4.299463 2.484661 0.000000 5 Cu 2.445458 3.165200 4.119376 4.121820 0.000000 6 Cu 2.684393 2.603501 2.458964 3.462759 2.457803 7 Cu 2.349010 4.653314 4.300370 2.631869 3.178746 8 Cu 2.683597 4.236785 3.471356 2.460117 2.459724 9 C 4.115410 4.731261 5.854084 5.856054 5.530991 10 O 4.650419 5.273708 6.040839 6.039841 6.401154 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.237685 0.000000 8 Cu 2.403228 2.600829 0.000000 9 C 6.575645 4.729785 6.572358 0.000000 10 O 7.154120 5.264201 7.149002 1.164788 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): 0.2834564 0.2610976 0.2229036 Leave Link 202 at Wed Apr 9 10:09:17 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 2061.5972138267 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 10:09:17 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= 2707 LenP2D= 11049. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:09:21 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 10:09:21 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= -1503.17046239009 Leave Link 401 at Wed Apr 9 10:09:24 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= -1682.70390488349 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70390488349 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.080 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.15D-04 MaxDP=1.79D-02 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70415133270 Delta-E= -0.000246449209 Rises=F Damp=T DIIS: error= 7.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70415133270 IErMin= 2 ErrMin= 7.07D-04 ErrMax= 7.07D-04 EMaxC= 1.00D-01 BMatC= 6.92D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 Coeff-Com: -0.104D+01 0.204D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.203D+01 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.52D-04 MaxDP=1.08D-02 DE=-2.46D-04 OVMax= 4.82D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70438453934 Delta-E= -0.000233206638 Rises=F Damp=F DIIS: error= 3.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70438453934 IErMin= 3 ErrMin= 3.99D-04 ErrMax= 3.99D-04 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 6.92D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.99D-03 Coeff-Com: -0.763D+00 0.145D+01 0.310D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D+00 0.145D+01 0.313D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=1.06D-03 DE=-2.33D-04 OVMax= 2.87D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70442372627 Delta-E= -0.000039186937 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70442372627 IErMin= 4 ErrMin= 6.99D-05 ErrMax= 6.99D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 3.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D+00 0.663D+00 0.208D+00 0.481D+00 Coeff: -0.352D+00 0.663D+00 0.208D+00 0.481D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.22D-04 DE=-3.92D-05 OVMax= 5.94D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70442528238 Delta-E= -0.000001556103 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70442528238 IErMin= 5 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.100D+00 0.771D-01 0.314D+00 0.564D+00 Coeff: -0.550D-01 0.100D+00 0.771D-01 0.314D+00 0.564D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.24D-04 DE=-1.56D-06 OVMax= 3.44D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70442565576 Delta-E= -0.000000373381 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70442565576 IErMin= 6 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.636D-02 0.303D-01 0.160D+00 0.380D+00 0.428D+00 Coeff: -0.447D-02 0.636D-02 0.303D-01 0.160D+00 0.380D+00 0.428D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=5.81D-05 DE=-3.73D-07 OVMax= 1.53D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70442570762 Delta-E= -0.000000051868 Rises=F Damp=F DIIS: error= 7.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70442570762 IErMin= 7 ErrMin= 7.92D-06 ErrMax= 7.92D-06 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 6.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.236D-01 0.128D-02 0.456D-01 0.128D+00 0.290D+00 Coeff-Com: 0.547D+00 Coeff: 0.121D-01-0.236D-01 0.128D-02 0.456D-01 0.128D+00 0.290D+00 Coeff: 0.547D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.83D-05 DE=-5.19D-08 OVMax= 8.99D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70442572212 Delta-E= -0.000000014500 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70442572212 IErMin= 8 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 9.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-02-0.189D-01-0.310D-02 0.135D-01 0.523D-01 0.165D+00 Coeff-Com: 0.384D+00 0.397D+00 Coeff: 0.984D-02-0.189D-01-0.310D-02 0.135D-01 0.523D-01 0.165D+00 Coeff: 0.384D+00 0.397D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=1.31D-05 DE=-1.45D-08 OVMax= 2.39D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70442572354 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70442572354 IErMin= 9 ErrMin= 7.36D-07 ErrMax= 7.36D-07 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.490D-02-0.246D-02-0.574D-02-0.756D-02 0.835D-02 Coeff-Com: 0.714D-01 0.280D+00 0.658D+00 Coeff: 0.261D-02-0.490D-02-0.246D-02-0.574D-02-0.756D-02 0.835D-02 Coeff: 0.714D-01 0.280D+00 0.658D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.20D-06 DE=-1.41D-09 OVMax= 2.17D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70442572386 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70442572386 IErMin=10 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 8.67D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.867D-03-0.128D-02-0.500D-02-0.104D-01-0.150D-01 Coeff-Com: -0.221D-02 0.123D+00 0.483D+00 0.428D+00 Coeff: 0.490D-03-0.867D-03-0.128D-02-0.500D-02-0.104D-01-0.150D-01 Coeff: -0.221D-02 0.123D+00 0.483D+00 0.428D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=8.80D-08 MaxDP=1.60D-06 DE=-3.22D-10 OVMax= 7.76D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70442572395 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70442572395 IErMin=11 ErrMin= 4.37D-07 ErrMax= 4.37D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 8.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-03 0.762D-03-0.294D-03-0.173D-02-0.516D-02-0.122D-01 Coeff-Com: -0.170D-01 0.607D-02 0.178D+00 0.306D+00 0.546D+00 Coeff: -0.386D-03 0.762D-03-0.294D-03-0.173D-02-0.516D-02-0.122D-01 Coeff: -0.170D-01 0.607D-02 0.178D+00 0.306D+00 0.546D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=1.56D-06 DE=-9.00D-11 OVMax= 4.47D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70442572397 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70442572397 IErMin=12 ErrMin= 5.41D-08 ErrMax= 5.41D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.589D-03 0.242D-04-0.330D-03-0.140D-02-0.537D-02 Coeff-Com: -0.101D-01-0.118D-01 0.245D-01 0.106D+00 0.280D+00 0.618D+00 Coeff: -0.306D-03 0.589D-03 0.242D-04-0.330D-03-0.140D-02-0.537D-02 Coeff: -0.101D-01-0.118D-01 0.245D-01 0.106D+00 0.280D+00 0.618D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.61D-07 DE=-1.64D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70442572396 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.70442572397 IErMin=13 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.344D-03 0.623D-04 0.290D-04-0.387D-03-0.238D-02 Coeff-Com: -0.530D-02-0.103D-01-0.872D-02 0.344D-01 0.138D+00 0.444D+00 Coeff-Com: 0.410D+00 Coeff: -0.180D-03 0.344D-03 0.623D-04 0.290D-04-0.387D-03-0.238D-02 Coeff: -0.530D-02-0.103D-01-0.872D-02 0.344D-01 0.138D+00 0.444D+00 Coeff: 0.410D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=1.69D-07 DE= 7.28D-12 OVMax= 5.91D-07 SCF Done: E(RB+HF-LYP) = -1682.70442572 A.U. after 13 cycles Convg = 0.7852D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132690450363D+03 PE=-8.234246569835D+03 EE= 3.357254479921D+03 Leave Link 502 at Wed Apr 9 10:10:02 2008, MaxMem= 1258291200 cpu: 127.7 (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= 2707 LenP2D= 11049. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:10:09 2008, MaxMem= 1258291200 cpu: 22.4 (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 10:10:09 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 10:10:37 2008, MaxMem= 1258291200 cpu: 100.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.18002063D-02 4.72200620D-02 7.90079510D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000606461 -0.003303545 -0.000944077 2 29 -0.000556613 0.001110320 0.000640873 3 29 0.000151652 -0.000377638 0.000178413 4 29 0.000202853 -0.000299550 0.000240985 5 29 0.000651926 -0.002164599 0.000058140 6 29 -0.000521569 0.001482616 -0.000401839 7 29 0.000173046 0.001255443 0.000331795 8 29 -0.000524836 0.001450436 -0.000267748 9 6 0.000177871 0.001214240 0.001577194 10 8 -0.000360791 -0.000367723 -0.001413736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303545 RMS 0.001043750 Leave Link 716 at Wed Apr 9 10:10:37 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 17 18 19 Trust test= 1.73D+00 RLast= 2.14D-01 DXMaxT set to 3.92D-01 Maximum step size ( 0.392) exceeded in linear search. -- Step size scaled by 0.915 Quartic linear search produced a step of 1.82977. 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 0.06383 0.00061 0.01196 0.00000 0.01196 0.07579 Y1 -2.28543 -0.00330 -0.03843 0.00000 -0.03843 -2.32387 Z1 0.42840 -0.00094 0.00326 0.00000 0.00326 0.43166 X2 4.27957 -0.00056 -0.02363 0.00000 -0.02363 4.25594 Y2 -1.08060 0.00111 0.07180 0.00000 0.07180 -1.00880 Z2 -0.25840 0.00064 0.07604 0.00000 0.07604 -0.18237 X3 0.68426 0.00015 -0.01314 0.00000 -0.01314 0.67112 Y3 0.32718 -0.00038 0.03154 0.00000 0.03154 0.35872 Z3 -3.39408 0.00018 0.02741 0.00000 0.02741 -3.36667 X4 -3.64613 0.00020 0.00942 0.00000 0.00942 -3.63671 Y4 -0.87472 -0.00030 0.03993 0.00000 0.03993 -0.83479 Z4 -2.03419 0.00024 0.02131 0.00000 0.02131 -2.01288 X5 0.67398 0.00065 -0.02945 0.00000 -0.02945 0.64453 Y5 0.02388 -0.00216 0.07536 0.00000 0.07536 0.09924 Z5 4.38449 0.00006 -0.03386 0.00000 -0.03386 4.35064 X6 1.19551 -0.00052 -0.05153 0.00000 -0.05153 1.14398 Y6 2.65672 0.00148 0.07567 0.00000 0.07567 2.73239 Z6 0.59395 -0.00040 -0.03051 0.00000 -0.03051 0.56343 X7 -3.82960 0.00017 0.02191 0.00000 0.02191 -3.80769 Y7 -3.34687 0.00126 0.08263 0.00000 0.08263 -3.26424 Z7 2.27750 0.00033 0.05848 0.00000 0.05848 2.33597 X8 -2.98655 -0.00052 -0.01615 0.00000 -0.01615 -3.00270 Y8 1.48182 0.00145 0.08450 0.00000 0.08450 1.56632 Z8 1.91858 -0.00027 -0.03821 0.00000 -0.03821 1.88037 X9 2.30153 0.00018 0.05937 0.00000 0.05937 2.36090 Y9 -9.71483 0.00121 -0.24462 0.00000 -0.24462 -9.95946 Z9 0.95607 0.00158 -0.02822 0.00000 -0.02822 0.92786 X10 1.97340 -0.00036 0.03124 0.00000 0.03124 2.00464 Y10 -10.75067 -0.00037 -0.17838 0.00000 -0.17838 -10.92905 Z10 -0.95818 -0.00141 -0.05570 0.00000 -0.05570 -1.01387 Item Value Threshold Converged? Maximum Force 0.003304 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.244622 0.001800 NO RMS Displacement 0.071609 0.001200 NO Predicted change in Energy=-1.751663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:10:37 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 0.040105 -1.229737 0.228422 2 29 0 2.252148 -0.533833 -0.096504 3 29 0 0.355142 0.189829 -1.781565 4 29 0 -1.924463 -0.441749 -1.065169 5 29 0 0.341069 0.052514 2.302258 6 29 0 0.605368 1.445919 0.298156 7 29 0 -2.014941 -1.727359 1.236143 8 29 0 -1.588961 0.828863 0.995050 9 6 0 1.249332 -5.270317 0.491000 10 8 0 1.060811 -5.783405 -0.536519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.341579 0.000000 3 Cu 2.480820 2.638513 0.000000 4 Cu 2.480692 4.288458 2.471581 0.000000 5 Cu 2.456735 3.122513 4.086156 4.088582 0.000000 6 Cu 2.735602 2.605198 2.442461 3.438313 2.455169 7 Cu 2.342294 4.626932 4.289460 2.637616 3.139321 8 Cu 2.734851 4.219306 3.449274 2.443670 2.456935 9 C 4.225809 4.876995 5.981415 5.984121 5.695448 10 O 4.728939 5.401009 6.142283 6.142037 6.529520 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.220845 0.000000 8 Cu 2.383589 2.602664 0.000000 9 C 6.749792 4.874758 6.746108 0.000000 10 O 7.291586 5.390185 7.286226 1.163870 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): 0.2870110 0.2557598 0.2193170 Leave Link 202 at Wed Apr 9 10:10:38 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 2059.7766477800 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 10:10:38 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= 2697 LenP2D= 11043. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:10:42 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 10:10:42 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= -1503.38205041600 Leave Link 401 at Wed Apr 9 10:10:44 2008, MaxMem= 1258291200 cpu: 7.8 (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= -1682.70289816571 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70289816571 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 7.97D-04 BMatP= 7.97D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.05D-03 MaxDP=3.02D-02 OVMax= 2.00D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70371323109 Delta-E= -0.000815065383 Rises=F Damp=T DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70371323109 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 7.97D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D+01 0.204D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=1.85D-02 DE=-8.15D-04 OVMax= 7.84D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70451575095 Delta-E= -0.000802519863 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70451575095 IErMin= 3 ErrMin= 6.32D-04 ErrMax= 6.32D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: -0.753D+00 0.143D+01 0.323D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.748D+00 0.142D+01 0.327D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.47D-03 DE=-8.03D-04 OVMax= 4.53D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70461349931 Delta-E= -0.000097748358 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70461349931 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.337D+00 0.633D+00 0.222D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.337D+00 0.632D+00 0.221D+00 0.483D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=3.99D-04 DE=-9.77D-05 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70461850926 Delta-E= -0.000005009942 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70461850926 IErMin= 5 ErrMin= 5.88D-05 ErrMax= 5.88D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.803D-01 0.777D-01 0.326D+00 0.560D+00 Coeff: -0.444D-01 0.803D-01 0.777D-01 0.326D+00 0.560D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.82D-04 DE=-5.01D-06 OVMax= 7.02D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70461988488 Delta-E= -0.000001375622 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70461988488 IErMin= 6 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.187D-02 0.328D-01 0.180D+00 0.365D+00 0.422D+00 Coeff: -0.205D-02 0.187D-02 0.328D-01 0.180D+00 0.365D+00 0.422D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=1.72D-04 DE=-1.38D-06 OVMax= 1.66D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70462000252 Delta-E= -0.000000117643 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70462000252 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.244D-01-0.751D-04 0.405D-01 0.103D+00 0.277D+00 Coeff-Com: 0.591D+00 Coeff: 0.126D-01-0.244D-01-0.751D-04 0.405D-01 0.103D+00 0.277D+00 Coeff: 0.591D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.47D-05 DE=-1.18D-07 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70462002910 Delta-E= -0.000000026579 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70462002910 IErMin= 8 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-02-0.158D-01-0.340D-02 0.764D-02 0.296D-01 0.128D+00 Coeff-Com: 0.363D+00 0.483D+00 Coeff: 0.828D-02-0.158D-01-0.340D-02 0.764D-02 0.296D-01 0.128D+00 Coeff: 0.363D+00 0.483D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.37D-05 DE=-2.66D-08 OVMax= 4.20D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70462003146 Delta-E= -0.000000002364 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70462003146 IErMin= 9 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.347D-02-0.241D-02-0.670D-02-0.920D-02-0.314D-04 Coeff-Com: 0.587D-01 0.383D+00 0.578D+00 Coeff: 0.187D-02-0.347D-02-0.241D-02-0.670D-02-0.920D-02-0.314D-04 Coeff: 0.587D-01 0.383D+00 0.578D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=8.01D-06 DE=-2.36D-09 OVMax= 3.30D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70462003245 Delta-E= -0.000000000988 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70462003245 IErMin=10 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 8.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-04 0.154D-03-0.966D-03-0.394D-02-0.885D-02-0.156D-01 Coeff-Com: -0.137D-01 0.144D+00 0.353D+00 0.545D+00 Coeff: -0.529D-04 0.154D-03-0.966D-03-0.394D-02-0.885D-02-0.156D-01 Coeff: -0.137D-01 0.144D+00 0.353D+00 0.545D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.70D-06 DE=-9.88D-10 OVMax= 1.51D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70462003261 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70462003261 IErMin=10 ErrMin= 5.76D-07 ErrMax= 5.95D-07 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03 0.777D-03-0.352D-03-0.180D-02-0.491D-02-0.114D-01 Coeff-Com: -0.192D-01 0.407D-01 0.173D+00 0.430D+00 0.394D+00 Coeff: -0.395D-03 0.777D-03-0.352D-03-0.180D-02-0.491D-02-0.114D-01 Coeff: -0.192D-01 0.407D-01 0.173D+00 0.430D+00 0.394D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=2.41D-06 DE=-1.61D-10 OVMax= 3.56D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70462003265 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70462003265 IErMin=12 ErrMin= 7.93D-08 ErrMax= 7.93D-08 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.516D-03 0.395D-04-0.178D-03-0.978D-03-0.443D-02 Coeff-Com: -0.966D-02-0.128D-01 0.139D-01 0.130D+00 0.211D+00 0.672D+00 Coeff: -0.269D-03 0.516D-03 0.395D-04-0.178D-03-0.978D-03-0.443D-02 Coeff: -0.966D-02-0.128D-01 0.139D-01 0.130D+00 0.211D+00 0.672D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=5.02D-07 DE=-4.37D-11 OVMax= 2.63D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70462003265 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.70462003265 IErMin=13 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 2.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.210D-03 0.509D-04 0.918D-04-0.872D-04-0.126D-02 Coeff-Com: -0.361D-02-0.106D-01-0.978D-02 0.305D-01 0.845D-01 0.356D+00 Coeff-Com: 0.554D+00 Coeff: -0.111D-03 0.210D-03 0.509D-04 0.918D-04-0.872D-04-0.126D-02 Coeff: -0.361D-02-0.106D-01-0.978D-02 0.305D-01 0.845D-01 0.356D+00 Coeff: 0.554D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=1.56D-07 DE= 1.36D-12 OVMax= 8.22D-07 SCF Done: E(RB+HF-LYP) = -1682.70462003 A.U. after 13 cycles Convg = 0.9940D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132691758499D+03 PE=-8.230581366577D+03 EE= 3.355408340265D+03 Leave Link 502 at Wed Apr 9 10:11:22 2008, MaxMem= 1258291200 cpu: 127.4 (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= 2697 LenP2D= 11043. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:11:28 2008, MaxMem= 1258291200 cpu: 22.6 (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 10:11:28 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 10:11:55 2008, MaxMem= 1258291200 cpu: 100.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.71264203D-02 2.20330954D-02 7.36573823D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000194786 -0.002418619 -0.001265015 2 29 -0.000262486 0.001724208 0.000687586 3 29 0.000579554 -0.000979226 -0.000431422 4 29 -0.000107494 -0.001100944 -0.000109587 5 29 0.000729914 -0.002711504 -0.000204742 6 29 0.000904326 0.001842241 -0.000179168 7 29 -0.000275585 0.001662313 0.000613869 8 29 -0.001558529 0.001096116 0.000759745 9 6 0.000407280 0.001972167 0.002940873 10 8 -0.000611765 -0.001086750 -0.002812139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940873 RMS 0.001359914 Leave Link 716 at Wed Apr 9 10:11:55 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 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 19 20 Eigenvalues --- 0.00068 0.02738 0.03540 0.05957 0.08060 Eigenvalues --- 0.09359 0.09709 0.10428 0.10912 0.11323 Eigenvalues --- 0.12362 0.14107 0.15521 0.15601 0.19894 Eigenvalues --- 0.21489 0.23306 0.25408 0.26472 0.30400 Eigenvalues --- 0.81252 0.84449 0.89399 1.79371 RFO step: Lambda=-3.61354009D-04. Quartic linear search produced a step of 0.66105. TrRot= -0.002031 0.007834 0.000445 -1.292829 -0.000448 1.292975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.07579 0.00019 0.00790 0.00665 0.01281 0.08860 Y1 -2.32387 -0.00242 -0.02541 -0.02631 -0.04368 -2.36755 Z1 0.43166 -0.00127 0.00215 -0.00190 0.00173 0.43338 X2 4.25594 -0.00026 -0.01562 -0.00539 -0.02290 4.23304 Y2 -1.00880 0.00172 0.04746 0.04386 0.09973 -0.90907 Z2 -0.18237 0.00069 0.05026 0.03221 0.08383 -0.09854 X3 0.67112 0.00058 -0.00869 -0.00072 -0.01108 0.66005 Y3 0.35872 -0.00098 0.02085 -0.00207 0.02527 0.38399 Z3 -3.36667 -0.00043 0.01812 -0.00527 0.01321 -3.35346 X4 -3.63671 -0.00011 0.00622 -0.00050 0.00406 -3.63265 Y4 -0.83479 -0.00110 0.02640 -0.00047 0.03236 -0.80242 Z4 -2.01288 -0.00011 0.01409 -0.00432 0.01012 -2.00276 X5 0.64453 0.00073 -0.01947 -0.00502 -0.02707 0.61746 Y5 0.09924 -0.00271 0.04981 -0.00513 0.05446 0.15370 Z5 4.35064 -0.00020 -0.02238 -0.02476 -0.04668 4.30396 X6 1.14398 0.00090 -0.03406 -0.00908 -0.04565 1.09833 Y6 2.73239 0.00184 0.05002 0.03375 0.09200 2.82439 Z6 0.56343 -0.00018 -0.02017 -0.00133 -0.02214 0.54130 X7 -3.80769 -0.00028 0.01448 -0.00038 0.01224 -3.79545 Y7 -3.26424 0.00166 0.05462 0.04384 0.10678 -3.15746 Z7 2.33597 0.00061 0.03865 0.02833 0.06833 2.40430 X8 -3.00270 -0.00156 -0.01067 -0.01048 -0.02365 -3.02635 Y8 1.56632 0.00110 0.05586 0.03238 0.09644 1.66276 Z8 1.88037 0.00076 -0.02526 0.00199 -0.02391 1.85646 X9 2.36090 0.00041 0.03925 0.02883 0.06742 2.42832 Y9 -9.95946 0.00197 -0.16171 -0.11398 -0.26711 -10.22656 Z9 0.92786 0.00294 -0.01865 -0.00920 -0.02269 0.90516 X10 2.00464 -0.00061 0.02065 0.01344 0.03381 2.03845 Y10 -10.92905 -0.00109 -0.11792 -0.08600 -0.19626 -11.12531 Z10 -1.01387 -0.00281 -0.03682 -0.03047 -0.06179 -1.07566 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.267107 0.001800 NO RMS Displacement 0.078555 0.001200 NO Predicted change in Energy=-1.612551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:11:55 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 0.046885 -1.252851 0.229337 2 29 0 2.240029 -0.481060 -0.052144 3 29 0 0.349281 0.203201 -1.774575 4 29 0 -1.922314 -0.424623 -1.059816 5 29 0 0.326747 0.081334 2.277556 6 29 0 0.581211 1.494605 0.286442 7 29 0 -2.008466 -1.670854 1.272303 8 29 0 -1.601475 0.879895 0.982397 9 6 0 1.285010 -5.411664 0.478990 10 8 0 1.078704 -5.887259 -0.569217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.341960 0.000000 3 Cu 2.495435 2.647624 0.000000 4 Cu 2.495120 4.282954 2.462760 0.000000 5 Cu 2.460401 3.066665 4.054025 4.056146 0.000000 6 Cu 2.799514 2.601840 2.443216 3.429794 2.454918 7 Cu 2.342428 4.606461 4.284218 2.645618 3.087704 8 Cu 2.798712 4.204715 3.444453 2.444450 2.456252 9 C 4.346378 5.050250 6.122161 6.125801 5.858851 10 O 4.814569 5.553650 6.251292 6.251975 6.655348 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.206956 0.000000 8 Cu 2.371991 2.599232 0.000000 9 C 6.944707 5.046780 6.940383 0.000000 10 O 7.447924 5.540748 7.442126 1.169398 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): 0.2895952 0.2496848 0.2150537 Leave Link 202 at Wed Apr 9 10:11:56 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 2054.7451637738 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 10:11:56 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= 2691 LenP2D= 10984. 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= 209 209 209 209. Leave Link 302 at Wed Apr 9 10:12:00 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 10:12:00 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= -1502.05112799761 Leave Link 401 at Wed Apr 9 10:12:03 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= -1682.70275999182 DIIS: error= 2.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70275999182 IErMin= 1 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 9.93D-04 BMatP= 9.93D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.14D-03 MaxDP=3.17D-02 OVMax= 2.24D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70378501595 Delta-E= -0.001025024131 Rises=F Damp=T DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70378501595 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 9.93D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.969D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.954D+00 0.195D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.54D-04 MaxDP=2.06D-02 DE=-1.03D-03 OVMax= 6.29D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70472445872 Delta-E= -0.000939442765 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70472445872 IErMin= 3 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.762D+00 0.145D+01 0.315D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.752D+00 0.143D+01 0.325D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.48D-03 DE=-9.39D-04 OVMax= 3.25D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70492190802 Delta-E= -0.000197449302 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70492190802 IErMin= 4 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.311D+00 0.581D+00 0.203D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.519D-02 0.995D+00 Coeff: -0.311D+00 0.580D+00 0.203D+00 0.528D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=7.36D-04 DE=-1.97D-04 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70493037226 Delta-E= -0.000008464241 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70493037226 IErMin= 5 ErrMin= 8.44D-05 ErrMax= 8.44D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-01 0.139D+00 0.793D-01 0.374D+00 0.483D+00 Coeff: -0.759D-01 0.139D+00 0.793D-01 0.374D+00 0.483D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.46D-04 DE=-8.46D-06 OVMax= 8.04D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70493240078 Delta-E= -0.000002028525 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70493240078 IErMin= 6 ErrMin= 8.28D-05 ErrMax= 8.28D-05 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-02 0.116D-01 0.275D-01 0.217D+00 0.367D+00 0.384D+00 Coeff: -0.749D-02 0.116D-01 0.275D-01 0.217D+00 0.367D+00 0.384D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=1.32D-04 DE=-2.03D-06 OVMax= 2.44D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70493288539 Delta-E= -0.000000484603 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70493288539 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 6.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.229D-01-0.373D-03 0.654D-01 0.148D+00 0.231D+00 Coeff-Com: 0.566D+00 Coeff: 0.117D-01-0.229D-01-0.373D-03 0.654D-01 0.148D+00 0.231D+00 Coeff: 0.566D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=6.31D-05 DE=-4.85D-07 OVMax= 1.60D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70493292337 Delta-E= -0.000000037985 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70493292337 IErMin= 8 ErrMin= 3.94D-06 ErrMax= 3.94D-06 EMaxC= 1.00D-01 BMatC= 7.79D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-02-0.183D-01-0.398D-02 0.115D-01 0.421D-01 0.907D-01 Coeff-Com: 0.376D+00 0.493D+00 Coeff: 0.962D-02-0.183D-01-0.398D-02 0.115D-01 0.421D-01 0.907D-01 Coeff: 0.376D+00 0.493D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.18D-05 DE=-3.80D-08 OVMax= 8.55D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70493293136 Delta-E= -0.000000007984 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70493293136 IErMin= 8 ErrMin= 3.94D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 7.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-02-0.783D-02-0.285D-02-0.668D-02-0.136D-02 0.191D-01 Coeff-Com: 0.122D+00 0.360D+00 0.514D+00 Coeff: 0.417D-02-0.783D-02-0.285D-02-0.668D-02-0.136D-02 0.191D-01 Coeff: 0.122D+00 0.360D+00 0.514D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=9.05D-06 DE=-7.98D-09 OVMax= 5.27D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70493293470 Delta-E= -0.000000003343 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70493293470 IErMin=10 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.788D-03-0.931D-03-0.511D-02-0.962D-02-0.376D-02 Coeff-Com: 0.595D-03 0.846D-01 0.329D+00 0.605D+00 Coeff: 0.446D-03-0.788D-03-0.931D-03-0.511D-02-0.962D-02-0.376D-02 Coeff: 0.595D-03 0.846D-01 0.329D+00 0.605D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=5.84D-06 DE=-3.34D-09 OVMax= 2.68D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70493293530 Delta-E= -0.000000000599 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70493293530 IErMin=11 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-03 0.807D-03-0.252D-03-0.296D-02-0.770D-02-0.679D-02 Coeff-Com: -0.228D-01 0.589D-02 0.188D+00 0.462D+00 0.385D+00 Coeff: -0.406D-03 0.807D-03-0.252D-03-0.296D-02-0.770D-02-0.679D-02 Coeff: -0.228D-01 0.589D-02 0.188D+00 0.462D+00 0.385D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=4.27D-06 DE=-5.99D-10 OVMax= 7.15D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70493293540 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70493293540 IErMin=12 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.585D-03 0.596D-04-0.356D-03-0.174D-02-0.245D-02 Coeff-Com: -0.103D-01-0.161D-01 0.221D-01 0.103D+00 0.151D+00 0.754D+00 Coeff: -0.305D-03 0.585D-03 0.596D-04-0.356D-03-0.174D-02-0.245D-02 Coeff: -0.103D-01-0.161D-01 0.221D-01 0.103D+00 0.151D+00 0.754D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=4.52D-07 DE=-9.78D-11 OVMax= 3.54D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70493293540 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70493293540 IErMin=13 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 2.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.357D-03 0.655D-04 0.228D-04-0.552D-03-0.104D-02 Coeff-Com: -0.553D-02-0.131D-01-0.583D-03 0.354D-01 0.764D-01 0.541D+00 Coeff-Com: 0.368D+00 Coeff: -0.187D-03 0.357D-03 0.655D-04 0.228D-04-0.552D-03-0.104D-02 Coeff: -0.553D-02-0.131D-01-0.583D-03 0.354D-01 0.764D-01 0.541D+00 Coeff: 0.368D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.85D-07 DE=-7.28D-12 OVMax= 8.21D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.70493293540 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70493293540 IErMin=14 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.326D-04 0.246D-04 0.126D-03 0.187D-03 0.158D-03 Coeff-Com: -0.401D-04-0.304D-02-0.759D-02-0.139D-01-0.266D-02 0.977D-01 Coeff-Com: 0.267D+00 0.662D+00 Coeff: -0.180D-04 0.326D-04 0.246D-04 0.126D-03 0.187D-03 0.158D-03 Coeff: -0.401D-04-0.304D-02-0.759D-02-0.139D-01-0.266D-02 0.977D-01 Coeff: 0.267D+00 0.662D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=1.21D-07 DE= 0.00D+00 OVMax= 5.46D-07 SCF Done: E(RB+HF-LYP) = -1682.70493294 A.U. after 14 cycles Convg = 0.6326D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132683751873D+03 PE=-8.220532141822D+03 EE= 3.350398293239D+03 Leave Link 502 at Wed Apr 9 10:12:45 2008, MaxMem= 1258291200 cpu: 137.5 (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= 2691 LenP2D= 10984. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:12:52 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 10:12:53 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.