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/330148/Gau-23215.inp -scrdir=/scratch/batch/330148/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 23216. 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=Cu8CO01.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=12MW ---------------------------------------------------------------------- #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 06:33:53 2008, MaxMem= 12582912 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO01 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 0 -0.35614 -0.38084 0.51253 Cu 0 0.87803 -2.49357 -0.2405 Cu 0 1.85695 -0.3392 -0.77367 Cu 0 -2.66453 -0.22654 -0.58352 Cu 0 -0.54352 -0.28762 3.064 Cu 0 -1.04942 1.52068 -1.05507 Cu 0 -1.72539 -2.40513 1.27484 Cu 0 0.69068 1.47057 1.93739 C 0 1.68348 -4.36498 -0.46774 O 0 1.60545 -4.96263 -1.59698 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 06:33:53 2008, MaxMem= 12582912 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 06:33:53 2008, MaxMem= 12582912 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 -0.356136 -0.380845 0.512529 2 2 Cu 0 0.878030 -2.493569 -0.240503 3 3 Cu 0 1.856951 -0.339202 -0.773670 4 4 Cu 0 -2.664526 -0.226545 -0.583523 5 5 Cu 0 -0.543516 -0.287619 3.064000 6 6 Cu 0 -1.049415 1.520676 -1.055074 7 7 Cu 0 -1.725391 -2.405133 1.274844 8 8 Cu 0 0.690679 1.470570 1.937391 9 9 C 0 1.683485 -4.364983 -0.467744 10 10 O 0 1.605450 -4.962626 -1.596978 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.356136 -0.380845 0.512529 2 29 0 0.878030 -2.493569 -0.240503 3 29 0 1.856951 -0.339202 -0.773670 4 29 0 -2.664526 -0.226545 -0.583523 5 29 0 -0.543516 -0.287619 3.064000 6 29 0 -1.049415 1.520676 -1.055074 7 29 0 -1.725391 -2.405133 1.274844 8 29 0 0.690679 1.470570 1.937391 9 6 0 1.683485 -4.364983 -0.467744 10 8 0 1.605450 -4.962626 -1.596978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.560045 0.000000 3 Cu 2.560038 2.425665 0.000000 4 Cu 2.560040 4.219807 4.526875 0.000000 5 Cu 2.560040 4.219804 4.526876 4.219814 0.000000 6 Cu 2.560038 4.526890 3.461978 2.425639 4.526878 7 Cu 2.560025 3.013619 4.614938 3.013595 3.013598 8 Cu 2.560037 4.526889 3.461982 4.526877 2.425637 9 C 4.581958 2.050020 4.041112 6.003771 5.835892 10 O 5.412076 2.909537 4.702886 6.456799 6.942511 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.614915 0.000000 8 Cu 3.461977 4.614915 0.000000 9 C 6.515725 4.300937 6.389367 0.000000 10 O 7.026747 5.087498 7.396931 1.280014 0.000000 Interatomic angles: Cu1-Cu3-Cu2= 61.7218 Cu2-Cu1-Cu4=111.0083 Cu3-Cu1-Cu4=124.2922 Cu2-Cu1-Cu5=111.0082 Cu3-Cu1-Cu5=124.2923 Cu4-Cu1-Cu5=111.0088 Cu2-Cu1-Cu6=124.2927 Cu3-Cu1-Cu6= 85.0882 Cu1-Cu6-Cu4= 61.722 Cu5-Cu1-Cu6=124.2924 Cu2-Cu1-Cu7= 72.114 Cu3-Cu1-Cu7=128.6706 Cu3-Cu2-Cu7=115.6643 Cu4-Cu1-Cu7= 72.1133 Cu2-Cu7-Cu4= 88.8742 Cu5-Cu1-Cu7= 72.1134 Cu2-Cu7-Cu5= 88.874 Cu4-Cu7-Cu5= 88.8748 Cu6-Cu1-Cu7=128.6694 Cu6-Cu4-Cu7=115.665 Cu2-Cu1-Cu8=124.2927 Cu3-Cu1-Cu8= 85.0883 Cu4-Cu1-Cu8=124.2923 Cu1-Cu8-Cu5= 61.7221 Cu6-Cu1-Cu8= 85.0882 Cu7-Cu1-Cu8=128.6694 Cu7-Cu5-Cu8=115.665 Cu1-Cu2-C9=167.2613 Cu3-Cu2-C9=128.8916 Cu7-Cu2-C9=114.9576 Cu1-Cu2-O10=163.3343 Cu3-Cu2-O10=123.3892 Cu7-Cu2-O10=118.3798 Cu2-C9-O10=120.0042 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.2598889 0.1968468 0.1925273 Leave Link 202 at Wed Apr 9 06:33:54 2008, MaxMem= 12582912 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 1879.7818010564 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 06:33:54 2008, MaxMem= 12582912 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= 2717 LenP2D= 10640. 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 06:33:58 2008, MaxMem= 12582912 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:33:58 2008, MaxMem= 12582912 cpu: 0.2 (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= -1400.09638789987 Leave Link 401 at Wed Apr 9 06:34:01 2008, MaxMem= 12582912 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1679.55252716124 DIIS: error= 1.18D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.55252716124 IErMin= 1 ErrMin= 1.18D-01 ErrMax= 1.18D-01 EMaxC= 1.00D-01 BMatC= 3.93D+00 BMatP= 3.93D+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= -0.004 Goal= None Shift= 0.000 GapD= -0.004 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.20D+00 MaxDP=6.48D+02 OVMax= 9.87D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.97D-01 CP: 2.61D+00 E= -1677.27365130783 Delta-E= 2.278875853404 Rises=F Damp=T DIIS: error= 4.51D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.55252716124 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 4.51D-02 EMaxC= 1.00D-01 BMatC= 3.75D-01 BMatP= 3.93D+00 IDIUse=3 WtCom= 5.49D-01 WtEn= 4.51D-01 Coeff-Com: -0.964D-01 0.110D+01 Coeff-En: 0.715D+00 0.285D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=8.94D-01 MaxDP=8.07D+01 DE= 2.28D+00 OVMax= 8.94D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.76D-02 CP: 9.63D-01 6.85D-03 E= -1672.07723701397 Delta-E= 5.196414293859 Rises=F Damp=F DIIS: error= 1.98D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.55252716124 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 1.98D-01 EMaxC= 1.00D-01 BMatC= 4.51D+00 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.611D+00 0.282D+00 0.107D+00 Coeff: 0.611D+00 0.282D+00 0.107D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.74D-02 MaxDP=4.13D+00 DE= 5.20D+00 OVMax= 9.66D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.42D-02 CP: 9.46D-01 2.08D-02 4.85D-01 E= -1636.82768417703 Delta-E= 35.249552836949 Rises=F Damp=F DIIS: error= 4.45D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.55252716124 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 4.45D-01 EMaxC= 1.00D-01 BMatC= 5.94D+01 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.737D+00 0.111D-01 0.124D+00 0.128D+00 Coeff: 0.737D+00 0.111D-01 0.124D+00 0.128D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=4.58D-02 MaxDP=2.33D+00 DE= 3.52D+01 OVMax= 8.58D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-02 CP: 9.32D-01 1.56D-02 4.12D-01 3.07D-01 E= -1621.49828246647 Delta-E= 15.329401710555 Rises=F Damp=F DIIS: error= 3.96D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.55252716124 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 3.96D-01 EMaxC= 1.00D-01 BMatC= 5.21D+01 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.738D+00 0.518D-02 0.103D+00 0.116D+00 0.374D-01 Coeff: 0.738D+00 0.518D-02 0.103D+00 0.116D+00 0.374D-01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.85D-02 MaxDP=1.41D+00 DE= 1.53D+01 OVMax= 9.58D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-02 CP: 9.41D-01 6.22D-03 2.86D-01 2.27D-01 1.55D-01 E= -1654.89851685963 Delta-E= -33.400234393162 Rises=F Damp=F DIIS: error= 4.58D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1679.55252716124 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 4.58D-01 EMaxC= 1.00D-01 BMatC= 3.10D+01 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.717D+00 0.330D-02 0.956D-01 0.979D-01 0.324D-01 0.541D-01 Coeff: 0.717D+00 0.330D-02 0.956D-01 0.979D-01 0.324D-01 0.541D-01 Gap= -0.038 Goal= None Shift= 0.000 RMSDP=1.51D-02 MaxDP=6.89D-01 DE=-3.34D+01 OVMax= 9.56D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-02 CP: 9.62D-01 4.42D-03 2.55D-01 2.33D-01 4.48D-02 CP: 4.38D-01 E= -1679.70647047826 Delta-E= -24.807953618622 Rises=F Damp=F DIIS: error= 1.45D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1679.70647047826 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 1.45D-01 EMaxC= 1.00D-01 BMatC= 4.59D+00 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.472D+00 0.000D+00 0.117D-01 0.000D+00 0.000D+00 0.540D-01 Coeff-En: 0.462D+00 Coeff: 0.472D+00 0.000D+00 0.117D-01 0.000D+00 0.000D+00 0.540D-01 Coeff: 0.462D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.41D-02 MaxDP=1.43D+00 DE=-2.48D+01 OVMax= 8.66D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.80D-02 CP: 9.35D-01 5.63D-04 2.55D-01 2.26D-01 1.23D-01 CP: -1.01D-01 -9.85D-02 E= -1654.15579147600 Delta-E= 25.550679002259 Rises=F Damp=F DIIS: error= 3.06D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1679.70647047826 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 3.06D-01 EMaxC= 1.00D-01 BMatC= 2.58D+01 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.465D+00 0.000D+00 0.762D-02 0.000D+00 0.000D+00 0.491D-01 Coeff-En: 0.443D+00 0.353D-01 Coeff: 0.465D+00 0.000D+00 0.762D-02 0.000D+00 0.000D+00 0.491D-01 Coeff: 0.443D+00 0.353D-01 Gap= -0.036 Goal= None Shift= 0.000 RMSDP=1.98D-02 MaxDP=1.99D+00 DE= 2.56D+01 OVMax= 8.50D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 8.03D-03 CP: 9.63D-01 3.47D-04 1.13D-01 8.28D-02 6.39D-02 CP: 1.34D-01 1.34D-01 1.64D-01 E= -1681.87716081357 Delta-E= -27.721369337572 Rises=F Damp=F DIIS: error= 4.61D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1681.87716081357 IErMin= 2 ErrMin= 4.51D-02 ErrMax= 4.61D-02 EMaxC= 1.00D-01 BMatC= 9.38D-01 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.113D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.246D+00 0.000D+00 0.641D+00 Coeff: 0.113D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.246D+00 0.000D+00 0.641D+00 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=1.20D-02 MaxDP=2.19D-01 DE=-2.77D+01 OVMax= 5.55D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 7.12D-03 CP: 9.61D-01 -1.60D-03 6.43D-02 6.46D-02 2.13D-02 CP: 2.39D-01 3.72D-01 3.78D-02 -4.12D-02 E= -1681.51185286855 Delta-E= 0.365307945015 Rises=F Damp=F DIIS: error= 4.10D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1681.87716081357 IErMin=10 ErrMin= 4.10D-02 ErrMax= 4.10D-02 EMaxC= 1.00D-01 BMatC= 1.21D+00 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.212D-02 0.000D+00 0.566D+00 0.432D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.212D-02 0.000D+00 0.566D+00 0.432D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.27D-03 MaxDP=1.66D-01 DE= 3.65D-01 OVMax= 3.09D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 4.65D-03 CP: 9.65D-01 8.99D-05 1.20D-01 1.10D-01 4.07D-02 CP: 3.08D-01 4.84D-01 4.32D-02 2.38D-01 2.61D-01 E= -1682.33237382338 Delta-E= -0.820520954827 Rises=F Damp=F DIIS: error= 3.27D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.33237382338 IErMin=11 ErrMin= 3.27D-02 ErrMax= 3.27D-02 EMaxC= 1.00D-01 BMatC= 4.53D-01 BMatP= 3.75D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.345D+00 0.206D+00 0.449D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.345D+00 0.206D+00 0.449D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.82D-03 MaxDP=1.26D-01 DE=-8.21D-01 OVMax= 1.99D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 3.34D-03 CP: 9.68D-01 -1.29D-04 6.84D-02 7.07D-02 4.76D-02 CP: 1.69D-01 2.33D-01 9.06D-02 4.12D-01 4.98D-01 CP: -5.65D-02 E= -1682.53567204757 Delta-E= -0.203298224190 Rises=F Damp=F DIIS: error= 2.03D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.53567204757 IErMin=12 ErrMin= 2.03D-02 ErrMax= 2.03D-02 EMaxC= 1.00D-01 BMatC= 1.81D-01 BMatP= 3.75D-01 IDIUse=3 WtCom= 7.97D-01 WtEn= 2.03D-01 Coeff-Com: -0.260D-02 0.206D-01-0.214D-02-0.882D-03 0.737D-03-0.137D-02 Coeff-Com: -0.221D-01-0.393D-02 0.872D-01-0.143D-01 0.402D+00 0.536D+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 0.329D+00 0.671D+00 Coeff: -0.207D-02 0.164D-01-0.171D-02-0.703D-03 0.587D-03-0.109D-02 Coeff: -0.176D-01-0.313D-02 0.695D-01-0.114D-01 0.387D+00 0.564D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=6.73D-02 DE=-2.03D-01 OVMax= 7.11D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.80D-03 CP: 9.70D-01 7.24D-04 7.87D-02 7.54D-02 6.86D-02 CP: 2.16D-01 2.53D-01 6.70D-02 4.41D-01 2.96D-01 CP: 2.91D-01 6.53D-01 E= -1682.65051267969 Delta-E= -0.114840632123 Rises=F Damp=F DIIS: error= 5.88D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.65051267969 IErMin=13 ErrMin= 5.88D-03 ErrMax= 5.88D-03 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 1.81D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.88D-02 Coeff-Com: -0.783D-02 0.103D-01-0.196D-02-0.992D-03 0.120D-03-0.177D-02 Coeff-Com: -0.122D-01-0.305D-03 0.107D-01-0.199D-01 0.244D+00 0.383D+00 Coeff-Com: 0.396D+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 0.717D-01 Coeff-En: 0.928D+00 Coeff: -0.737D-02 0.972D-02-0.184D-02-0.934D-03 0.113D-03-0.166D-02 Coeff: -0.115D-01-0.287D-03 0.101D-01-0.188D-01 0.230D+00 0.365D+00 Coeff: 0.428D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=2.92D-02 DE=-1.15D-01 OVMax= 5.78D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 5.99D-04 CP: 9.69D-01 3.48D-04 7.75D-02 7.78D-02 5.42D-02 CP: 2.12D-01 2.78D-01 7.68D-02 4.20D-01 3.29D-01 CP: 3.07D-01 6.96D-01 5.23D-01 E= -1682.66740125240 Delta-E= -0.016888572704 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.66740125240 IErMin=14 ErrMin= 2.83D-03 ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: -0.609D-02 0.155D-02 0.605D-04-0.221D-03-0.252D-03-0.629D-03 Coeff-Com: -0.365D-02 0.114D-03-0.569D-02-0.556D-02 0.806D-01 0.131D+00 Coeff-Com: 0.277D+00 0.532D+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: 0.768D-01 0.923D+00 Coeff: -0.592D-02 0.151D-02 0.588D-04-0.215D-03-0.245D-03-0.611D-03 Coeff: -0.355D-02 0.111D-03-0.553D-02-0.541D-02 0.783D-01 0.128D+00 Coeff: 0.271D+00 0.543D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=1.14D-02 DE=-1.69D-02 OVMax= 1.55D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 9.69D-01 4.13D-04 7.75D-02 7.98D-02 5.65D-02 CP: 2.17D-01 2.82D-01 7.52D-02 4.07D-01 3.37D-01 CP: 3.20D-01 7.14D-01 5.71D-01 7.63D-01 E= -1682.66871520449 Delta-E= -0.001313952097 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.66871520449 IErMin=15 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.194D-02 0.617D-03 0.918D-04 0.553D-04-0.268D-04 0.721D-04 Coeff-Com: -0.435D-03-0.198D-03-0.701D-02-0.180D-03 0.125D-01 0.220D-01 Coeff-Com: 0.122D+00 0.398D+00 0.454D+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 0.206D+00 0.794D+00 Coeff: -0.191D-02 0.606D-03 0.902D-04 0.543D-04-0.263D-04 0.709D-04 Coeff: -0.427D-03-0.195D-03-0.689D-02-0.177D-03 0.123D-01 0.217D-01 Coeff: 0.120D+00 0.394D+00 0.460D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=5.04D-03 DE=-1.31D-03 OVMax= 6.84D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 9.01D-05 CP: 9.69D-01 4.30D-04 7.79D-02 7.94D-02 5.70D-02 CP: 2.17D-01 2.80D-01 7.41D-02 4.06D-01 3.33D-01 CP: 3.23D-01 7.03D-01 5.94D-01 8.12D-01 6.90D-01 E= -1682.66908132774 Delta-E= -0.000366123249 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.66908132774 IErMin=16 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 4.69D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: -0.736D-03 0.817D-03 0.307D-04-0.176D-05 0.334D-04 0.273D-04 Coeff-Com: 0.885D-03-0.508D-04-0.358D-02 0.198D-03-0.227D-02-0.335D-03 Coeff-Com: 0.535D-01 0.198D+00 0.296D+00 0.457D+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 0.929D-01 0.907D+00 Coeff: -0.733D-03 0.813D-03 0.305D-04-0.175D-05 0.333D-04 0.272D-04 Coeff: 0.882D-03-0.506D-04-0.356D-02 0.197D-03-0.226D-02-0.333D-03 Coeff: 0.533D-01 0.197D+00 0.296D+00 0.459D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=1.47D-03 DE=-3.66D-04 OVMax= 2.33D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 3.35D-05 CP: 9.69D-01 4.31D-04 7.78D-02 7.91D-02 5.69D-02 CP: 2.16D-01 2.80D-01 7.43D-02 4.06D-01 3.33D-01 CP: 3.19D-01 7.06D-01 5.99D-01 8.17D-01 6.74D-01 CP: 6.28D-01 E= -1682.66912412358 Delta-E= -0.000042795839 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.66912412358 IErMin=17 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 9.19D-06 BMatP= 4.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.104D-02 0.103D-02-0.153D-04 0.210D-04 0.908D-05 0.171D-04 Coeff-Com: 0.324D-03-0.298D-05-0.920D-03 0.189D-03-0.222D-02-0.170D-02 Coeff-Com: 0.164D-01 0.594D-01 0.107D+00 0.270D+00 0.551D+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 0.100D+01 Coeff: -0.103D-02 0.103D-02-0.153D-04 0.210D-04 0.906D-05 0.170D-04 Coeff: 0.324D-03-0.297D-05-0.919D-03 0.189D-03-0.221D-02-0.170D-02 Coeff: 0.164D-01 0.593D-01 0.107D+00 0.270D+00 0.552D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.42D-04 DE=-4.28D-05 OVMax= 1.03D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 9.69D-01 4.33D-04 7.77D-02 7.91D-02 5.69D-02 CP: 2.16D-01 2.79D-01 7.43D-02 4.07D-01 3.32D-01 CP: 3.18D-01 7.06D-01 6.00D-01 8.21D-01 6.70D-01 CP: 6.73D-01 8.42D-01 E= -1682.66912189456 Delta-E= 0.000002229026 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1682.66912412358 IErMin=18 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 9.19D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.138D-02 0.141D-02-0.216D-04 0.147D-04 0.858D-05 0.148D-04 Coeff-Com: 0.143D-03 0.997D-05-0.390D-03 0.109D-03-0.111D-02-0.468D-03 Coeff-Com: 0.779D-02 0.253D-01 0.474D-01 0.159D+00 0.402D+00 0.360D+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 0.800D+00 0.200D+00 Coeff: -0.138D-02 0.141D-02-0.216D-04 0.146D-04 0.856D-05 0.148D-04 Coeff: 0.143D-03 0.995D-05-0.389D-03 0.109D-03-0.111D-02-0.467D-03 Coeff: 0.778D-02 0.252D-01 0.473D-01 0.159D+00 0.403D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=5.66D-04 DE= 2.23D-06 OVMax= 4.79D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 8.57D-06 CP: 9.69D-01 4.29D-04 7.77D-02 7.89D-02 5.69D-02 CP: 2.16D-01 2.79D-01 7.43D-02 4.07D-01 3.33D-01 CP: 3.18D-01 7.05D-01 6.00D-01 8.18D-01 6.65D-01 CP: 6.88D-01 8.85D-01 9.98D-01 E= -1682.66911594675 Delta-E= 0.000005947809 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1682.66912412358 IErMin=18 ErrMin= 1.78D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 9.19D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.134D-02 0.137D-02-0.216D-04 0.149D-04 0.863D-05 0.152D-04 Coeff-Com: 0.136D-03 0.933D-05-0.405D-03 0.117D-03-0.116D-02-0.527D-03 Coeff-Com: 0.812D-02 0.262D-01 0.499D-01 0.167D+00 0.423D+00 0.383D+00 Coeff-Com: -0.559D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.134D-02 0.137D-02-0.216D-04 0.149D-04 0.863D-05 0.152D-04 Coeff: 0.136D-03 0.933D-05-0.405D-03 0.117D-03-0.116D-02-0.527D-03 Coeff: 0.812D-02 0.262D-01 0.499D-01 0.167D+00 0.423D+00 0.383D+00 Coeff: -0.559D-01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=5.35D-05 DE= 5.95D-06 OVMax= 2.95D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.66911666804 Delta-E= -0.000000721290 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1682.66912412358 IErMin=18 ErrMin= 1.78D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 9.19D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Large coefficients: NSaved= 20 BigCof= 18.13 CofMax= 10.00 Det=-5.08D-10 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 17.93 CofMax= 10.00 Det=-5.27D-10 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 18.06 CofMax= 10.00 Det=-5.30D-10 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 18.16 CofMax= 10.00 Det=-5.31D-10 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 18.19 CofMax= 10.00 Det=-5.40D-10 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 18.21 CofMax= 10.00 Det=-5.40D-10 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 21.39 CofMax= 10.00 Det=-9.71D-10 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 20.44 CofMax= 10.00 Det=-1.31D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 20.26 CofMax= 10.00 Det=-1.48D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 20.38 CofMax= 10.00 Det=-1.62D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 21.17 CofMax= 10.00 Det=-1.71D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 21.19 CofMax= 10.00 Det=-1.71D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 21.25 CofMax= 10.00 Det=-1.71D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 24.23 CofMax= 10.00 Det=-2.86D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 23.83 CofMax= 10.00 Det=-2.88D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 24.64 CofMax= 10.00 Det=-4.25D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 28.00 CofMax= 10.00 Det=-5.52D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 34.22 CofMax= 10.00 Det=-6.12D-09 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 36.07 CofMax= 10.00 Det=-1.23D-08 Coeff-Com: -0.351D+02 0.361D+02 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.350D+02 0.360D+02 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=3.45D-03 DE=-7.21D-07 OVMax= 3.56D-03 Cycle 21 Pass 1 IDiag 1: RMSU= 7.18D-05 CP: 1.00D+00 E= -1682.66911360950 Delta-E= 0.000003058542 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 21 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66911666804 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Large coefficients: NSaved= 3 BigCof= 26.27 CofMax= 10.00 Det=-8.08D-09 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.493D+00 0.507D+00 Coeff-En: 0.545D+00 0.455D+00 Coeff: 0.493D+00 0.507D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=1.39D-03 DE= 3.06D-06 OVMax= 3.93D-03 Cycle 22 Pass 1 IDiag 1: RMSU= 6.42D-05 CP: 1.00D+00 4.77D-01 E= -1682.66908787242 Delta-E= 0.000025737073 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 22 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1682.66911666804 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 EnCoef did 3 forward-backward iterations Coeff-Com: 0.364D+00 0.399D+00 0.237D+00 Coeff-En: 0.424D+00 0.385D+00 0.192D+00 Coeff: 0.364D+00 0.399D+00 0.237D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=1.07D-03 DE= 2.57D-05 OVMax= 1.35D-03 Cycle 23 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 5.31D-01 3.16D-01 E= -1682.66913134055 Delta-E= -0.000043468131 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 23 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66913134055 IErMin= 4 ErrMin= 4.77D-05 ErrMax= 4.77D-05 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D+00 0.276D+00 0.166D+00 0.308D+00 Coeff: 0.249D+00 0.276D+00 0.166D+00 0.308D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=1.94D-04 DE=-4.35D-05 OVMax= 6.07D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 5.54D-01 2.86D-01 4.99D-01 E= -1682.66913212249 Delta-E= -0.000000781937 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 24 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66913212249 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00 0.170D+00 0.101D+00 0.223D+00 0.348D+00 Coeff: 0.158D+00 0.170D+00 0.101D+00 0.223D+00 0.348D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.34D-05 DE=-7.82D-07 OVMax= 8.08D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 5.56D-01 2.82D-01 4.94D-01 7.55D-01 E= -1682.66913215279 Delta-E= -0.000000030302 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 25 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66913215279 IErMin= 6 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-01 0.306D-01 0.163D-01 0.623D-01 0.209D+00 0.647D+00 Coeff: 0.349D-01 0.306D-01 0.163D-01 0.623D-01 0.209D+00 0.647D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.33D-05 DE=-3.03D-08 OVMax= 6.24D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 5.50D-01 2.79D-01 5.16D-01 7.40D-01 CP: 9.82D-01 E= -1682.66913215693 Delta-E= -0.000000004136 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 26 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66913215693 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.255D-02-0.279D-02 0.847D-02 0.948D-01 0.433D+00 Coeff-Com: 0.467D+00 Coeff: 0.205D-02-0.255D-02-0.279D-02 0.847D-02 0.948D-01 0.433D+00 Coeff: 0.467D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=7.44D-06 DE=-4.14D-09 OVMax= 1.45D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 5.49D-01 2.79D-01 5.09D-01 7.86D-01 CP: 8.56D-01 8.27D-01 E= -1682.66913215761 Delta-E= -0.000000000682 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 27 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66913215761 IErMin= 8 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 4.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-03-0.343D-02-0.287D-02 0.164D-02 0.544D-01 0.277D+00 Coeff-Com: 0.357D+00 0.317D+00 Coeff: -0.506D-03-0.343D-02-0.287D-02 0.164D-02 0.544D-01 0.277D+00 Coeff: 0.357D+00 0.317D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=2.29D-06 DE=-6.82D-10 OVMax= 4.80D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 5.49D-01 2.79D-01 5.09D-01 7.89D-01 CP: 8.91D-01 7.86D-01 8.92D-01 E= -1682.66913215774 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 28 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66913215774 IErMin= 9 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 6.67D-12 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02-0.286D-02-0.191D-02-0.503D-02-0.841D-02 0.155D-01 Coeff-Com: 0.672D-01 0.102D+00 0.837D+00 Coeff: -0.286D-02-0.286D-02-0.191D-02-0.503D-02-0.841D-02 0.155D-01 Coeff: 0.672D-01 0.102D+00 0.837D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=9.52D-07 DE=-1.28D-10 OVMax= 3.56D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 5.49D-01 2.79D-01 5.09D-01 7.93D-01 CP: 9.16D-01 8.29D-01 9.04D-01 1.24D+00 E= -1682.66913215775 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 29 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66913215775 IErMin=10 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 6.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02-0.157D-02-0.103D-02-0.349D-02-0.106D-01-0.119D-01 Coeff-Com: 0.188D-01 0.467D-01 0.633D+00 0.332D+00 Coeff: -0.185D-02-0.157D-02-0.103D-02-0.349D-02-0.106D-01-0.119D-01 Coeff: 0.188D-01 0.467D-01 0.633D+00 0.332D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=5.38D-07 DE=-9.09D-12 OVMax= 8.16D-07 Cycle 30 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 5.50D-01 2.79D-01 5.10D-01 7.95D-01 CP: 9.19D-01 8.26D-01 9.07D-01 1.21D+00 7.39D-01 E= -1682.66913215774 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 30 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1682.66913215775 IErMin=11 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 6.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-03-0.533D-03-0.342D-03-0.105D-02-0.446D-02-0.105D-01 Coeff-Com: -0.474D-02 0.156D-01 0.184D+00 0.179D+00 0.644D+00 Coeff: -0.709D-03-0.533D-03-0.342D-03-0.105D-02-0.446D-02-0.105D-01 Coeff: -0.474D-02 0.156D-01 0.184D+00 0.179D+00 0.644D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=1.22D-07 DE= 4.09D-12 OVMax= 5.30D-07 SCF Done: E(RB+HF-LYP) = -1682.66913216 A.U. after 30 cycles Convg = 0.9178D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132968806656D+03 PE=-7.872550213273D+03 EE= 3.177130473402D+03 Leave Link 502 at Wed Apr 9 06:36:28 2008, MaxMem= 12582912 cpu: 589.0 (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 -- -19.24857 -10.34943 -4.32021 -4.30804 -4.27787 Alpha occ. eigenvalues -- -4.27781 -4.27732 -4.27637 -4.27617 -4.27479 Alpha occ. eigenvalues -- -2.83357 -2.82574 -2.82161 -2.81665 -2.81395 Alpha occ. eigenvalues -- -2.81354 -2.78760 -2.78724 -2.78676 -2.78621 Alpha occ. eigenvalues -- -2.78563 -2.78534 -2.78490 -2.78478 -2.78461 Alpha occ. eigenvalues -- -2.78441 -2.78375 -2.78355 -2.78330 -2.78301 Alpha occ. eigenvalues -- -2.78217 -2.78207 -2.78193 -2.78053 -1.10584 Alpha occ. eigenvalues -- -0.57552 -0.44769 -0.43147 -0.40941 -0.31961 Alpha occ. eigenvalues -- -0.31568 -0.30919 -0.30615 -0.30508 -0.30211 Alpha occ. eigenvalues -- -0.30182 -0.29649 -0.29426 -0.29101 -0.28428 Alpha occ. eigenvalues -- -0.28095 -0.27979 -0.27212 -0.27111 -0.26886 Alpha occ. eigenvalues -- -0.26794 -0.26728 -0.26677 -0.26595 -0.25925 Alpha occ. eigenvalues -- -0.25905 -0.25813 -0.25762 -0.25726 -0.25676 Alpha occ. eigenvalues -- -0.25641 -0.25602 -0.25534 -0.25310 -0.25296 Alpha occ. eigenvalues -- -0.25282 -0.25268 -0.24987 -0.24912 -0.24841 Alpha occ. eigenvalues -- -0.24759 -0.24638 -0.24521 -0.24290 -0.23980 Alpha occ. eigenvalues -- -0.20080 -0.20028 -0.19494 Alpha virt. eigenvalues -- -0.11061 -0.09974 -0.08387 -0.08130 -0.07470 Alpha virt. eigenvalues -- -0.05384 -0.04144 -0.02528 -0.01452 -0.00867 Alpha virt. eigenvalues -- -0.00501 0.00771 0.01155 0.01831 0.02316 Alpha virt. eigenvalues -- 0.02651 0.03389 0.03675 0.03836 0.04050 Alpha virt. eigenvalues -- 0.04359 0.05377 0.05599 0.05763 0.06460 Alpha virt. eigenvalues -- 0.06916 0.07188 0.07369 0.07637 0.08255 Alpha virt. eigenvalues -- 0.08413 0.08620 0.09172 0.09409 0.09992 Alpha virt. eigenvalues -- 0.10604 0.11153 0.11372 0.12222 0.13102 Alpha virt. eigenvalues -- 0.13561 0.15996 0.16038 0.16866 0.19157 Alpha virt. eigenvalues -- 0.19752 0.20845 0.21410 0.23518 0.23979 Alpha virt. eigenvalues -- 0.27908 0.28150 0.29252 0.30263 0.32003 Alpha virt. eigenvalues -- 0.37358 0.41429 0.48007 0.61655 0.65621 Alpha virt. eigenvalues -- 0.66306 0.67191 0.68366 0.69429 0.70014 Alpha virt. eigenvalues -- 0.70642 0.72628 0.73199 0.73518 0.76034 Alpha virt. eigenvalues -- 0.76959 0.77929 0.81669 0.81869 0.82335 Alpha virt. eigenvalues -- 0.83856 0.88376 0.88466 0.89003 0.90630 Alpha virt. eigenvalues -- 0.91183 0.94125 0.94169 0.94610 0.96131 Alpha virt. eigenvalues -- 0.96391 1.02192 1.02619 1.04101 1.04387 Alpha virt. eigenvalues -- 1.05119 1.05501 1.06659 1.08564 1.13802 Alpha virt. eigenvalues -- 1.15283 1.19547 1.26856 1.31247 1.31819 Alpha virt. eigenvalues -- 1.33532 1.34336 1.36006 1.67495 1.72382 Alpha virt. eigenvalues -- 1.97969 2.14469 2.47254 3.16405 3.73162 Alpha virt. eigenvalues -- 6.31279 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.24857 -10.34943 -4.32021 -4.30804 -4.27787 1 1 Cu 1S 0.00009 0.00019 0.00439 1.00052 -0.00264 2 2S 0.00014 0.00043 -0.00049 0.00635 -0.00094 3 3S -0.00120 0.00727 -0.00596 0.02876 -0.00091 4 4PX 0.00001 -0.00001 -0.00004 0.00009 -0.00013 5 4PY 0.00000 0.00003 0.00010 -0.00002 -0.00007 6 4PZ 0.00001 0.00001 0.00002 0.00009 0.00007 7 5PX -0.00026 0.00097 -0.00162 0.00073 0.00005 8 5PY -0.00001 -0.00249 0.00103 -0.00015 0.00327 9 5PZ -0.00020 -0.00080 0.00115 -0.00039 0.00014 10 6PX -0.00134 -0.00054 -0.00075 0.00283 -0.00122 11 6PY -0.00042 0.00235 0.00752 0.00393 0.00434 12 6PZ -0.00099 -0.00024 -0.00006 -0.00117 0.00105 13 7D 0 0.00000 0.00002 0.00003 -0.00026 0.00001 14 7D+1 0.00000 0.00001 0.00003 -0.00017 0.00002 15 7D-1 0.00000 -0.00002 -0.00002 -0.00018 0.00001 16 7D+2 0.00000 0.00002 0.00003 -0.00023 -0.00002 17 7D-2 0.00000 0.00003 0.00002 0.00038 -0.00001 18 8D 0 -0.00001 -0.00013 -0.00007 -0.00001 0.00002 19 8D+1 0.00000 -0.00007 -0.00009 -0.00001 0.00011 20 8D-1 -0.00001 0.00012 -0.00005 0.00005 -0.00003 21 8D+2 0.00000 -0.00014 -0.00003 -0.00001 -0.00009 22 8D-2 -0.00002 -0.00023 0.00011 -0.00009 0.00006 23 2 Cu 1S -0.00007 0.00077 1.00111 -0.00544 -0.00339 24 2S -0.00014 0.00112 0.00714 -0.00101 -0.00073 25 3S 0.00110 0.00007 0.00561 -0.00506 0.00080 26 4PX 0.00000 0.00001 0.00064 0.00000 -0.00004 27 4PY 0.00002 -0.00001 -0.00605 0.00002 -0.00011 28 4PZ 0.00000 0.00000 -0.00183 0.00001 0.00003 29 5PX 0.00007 0.00248 -0.00320 0.00192 -0.00103 30 5PY 0.00012 -0.00629 0.00511 -0.00304 0.00205 31 5PZ 0.00040 -0.00117 0.00143 -0.00117 0.00044 32 6PX 0.00001 -0.00029 0.00010 0.00020 -0.00135 33 6PY 0.00064 0.00025 -0.00121 -0.00142 -0.00154 34 6PZ 0.00088 0.00011 0.00077 -0.00043 0.00079 35 7D 0 -0.00001 -0.00002 -0.00129 0.00006 0.00005 36 7D+1 -0.00001 -0.00002 -0.00071 0.00003 0.00003 37 7D-1 0.00001 0.00004 0.00059 -0.00004 0.00004 38 7D+2 0.00000 -0.00003 -0.00120 0.00006 0.00006 39 7D-2 0.00000 -0.00003 -0.00072 0.00006 -0.00008 40 8D 0 0.00004 -0.00011 0.00012 -0.00020 -0.00014 41 8D+1 0.00004 0.00004 -0.00020 -0.00010 -0.00011 42 8D-1 -0.00009 -0.00006 0.00009 0.00009 -0.00013 43 8D+2 0.00005 -0.00012 0.00023 -0.00022 -0.00017 44 8D-2 0.00001 -0.00015 0.00010 -0.00016 0.00033 45 3 Cu 1S 0.00004 0.00029 0.00241 0.00109 1.00232 46 2S 0.00007 0.00042 -0.00007 -0.00127 0.00955 47 3S -0.00014 -0.00040 0.00000 -0.00374 0.00210 48 4PX 0.00000 0.00000 0.00005 0.00008 0.00537 49 4PY 0.00000 -0.00004 0.00012 -0.00001 0.00311 50 4PZ 0.00000 0.00000 -0.00003 -0.00004 -0.00287 51 5PX -0.00004 -0.00029 -0.00011 0.00139 -0.00112 52 5PY 0.00010 -0.00043 0.00015 -0.00057 0.00019 53 5PZ 0.00000 0.00011 0.00019 -0.00083 0.00069 54 6PX 0.00008 0.00037 0.00016 0.00064 -0.00024 55 6PY -0.00015 -0.00008 0.00020 -0.00005 -0.00194 56 6PZ -0.00025 -0.00004 -0.00059 -0.00025 0.00003 57 7D 0 0.00000 -0.00001 0.00007 0.00002 -0.00036 58 7D+1 0.00000 0.00000 0.00003 0.00006 -0.00052 59 7D-1 0.00000 0.00002 0.00004 0.00001 -0.00018 60 7D+2 0.00000 -0.00001 0.00008 -0.00004 -0.00010 61 7D-2 0.00000 -0.00003 -0.00007 -0.00002 0.00035 62 8D 0 -0.00001 0.00002 -0.00029 -0.00009 -0.00008 63 8D+1 -0.00001 -0.00001 -0.00016 -0.00016 -0.00020 64 8D-1 0.00002 -0.00009 -0.00014 -0.00008 0.00000 65 8D+2 -0.00001 0.00005 -0.00032 0.00003 0.00008 66 8D-2 0.00001 0.00018 0.00022 0.00014 -0.00001 67 4 Cu 1S 0.00004 -0.00010 0.00030 0.00105 -0.00017 68 2S 0.00006 -0.00015 0.00056 -0.00122 0.00033 69 3S -0.00061 -0.00099 -0.00084 -0.00435 0.00068 70 4PX 0.00000 0.00000 0.00002 -0.00006 0.00000 71 4PY 0.00000 0.00001 -0.00001 0.00000 0.00000 72 4PZ 0.00000 0.00001 0.00001 -0.00002 0.00001 73 5PX -0.00008 -0.00022 -0.00011 -0.00178 0.00060 74 5PY 0.00007 0.00009 -0.00030 0.00044 0.00000 75 5PZ 0.00001 -0.00006 -0.00009 -0.00104 -0.00029 76 6PX 0.00006 -0.00017 0.00023 -0.00129 0.00024 77 6PY -0.00002 -0.00030 -0.00168 -0.00075 0.00048 78 6PZ 0.00000 -0.00001 0.00007 -0.00007 -0.00089 79 7D 0 0.00000 0.00000 0.00001 0.00003 0.00001 80 7D+1 0.00000 -0.00001 0.00000 -0.00005 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 82 7D+2 0.00000 0.00000 0.00000 -0.00005 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-0.03109 60 7D+2 -0.00127 0.00277 -0.00038 0.00073 0.06176 61 7D-2 0.00191 -0.00838 -0.00417 -0.01176 0.03219 62 8D 0 0.00008 0.00074 -0.00011 0.00256 -0.00920 63 8D+1 -0.00025 0.00173 0.00010 0.00153 -0.04174 64 8D-1 0.00004 0.00123 0.00038 0.00073 -0.01153 65 8D+2 0.00004 -0.00112 -0.00009 -0.00038 0.01992 66 8D-2 -0.00110 -0.00238 -0.00081 -0.00450 0.01178 67 4 Cu 1S -0.00072 0.00144 -0.00010 0.00155 -0.00156 68 2S -0.00049 -0.00115 -0.00017 -0.00209 0.13870 69 3S -0.00634 -0.01450 -0.02428 0.02092 0.02907 70 4PX -0.00022 0.00076 -0.00008 0.00102 -0.02178 71 4PY -0.00002 -0.00028 0.00001 -0.00039 -0.00236 72 4PZ -0.00017 0.00030 0.00008 0.00022 -0.00835 73 5PX 0.00248 -0.00252 -0.00079 0.00306 0.03302 74 5PY 0.00132 0.00214 0.00159 -0.00215 0.00319 75 5PZ 0.00160 -0.00228 -0.00213 0.00371 0.01244 76 6PX 0.00123 0.00215 -0.00157 -0.00345 -0.01452 77 6PY 0.02280 -0.00941 -0.01203 0.01677 -0.00890 78 6PZ -0.00662 0.00253 0.00029 -0.00859 -0.00457 79 7D 0 -0.00005 0.00057 -0.00002 0.00085 -0.05421 80 7D+1 0.00007 -0.00065 0.00002 -0.00119 0.08738 81 7D-1 0.00001 0.00016 -0.00003 0.00037 -0.02402 82 7D+2 0.00001 -0.00068 0.00005 -0.00131 0.09127 83 7D-2 -0.00001 0.00034 -0.00003 0.00057 0.03360 84 8D 0 -0.00030 0.00015 -0.00004 0.00019 -0.01933 85 8D+1 -0.00014 -0.00039 -0.00007 0.00023 0.02997 86 8D-1 -0.00014 -0.00012 0.00008 0.00001 -0.00753 87 8D+2 0.00026 -0.00029 0.00004 0.00034 0.03239 88 8D-2 -0.00025 0.00023 0.00013 -0.00043 0.01248 89 5 Cu 1S -0.00191 0.00104 0.00002 0.00020 -0.00213 90 2S -0.00198 -0.00142 -0.00015 -0.00361 0.13796 91 3S 0.01542 0.01433 -0.02543 -0.02881 0.00611 92 4PX -0.00013 0.00004 -0.00006 0.00006 -0.00386 93 4PY 0.00018 -0.00015 0.00000 -0.00016 -0.00224 94 4PZ 0.00039 -0.00080 -0.00005 -0.00058 0.02270 95 5PX 0.00191 0.00174 0.00033 -0.00024 0.00655 96 5PY -0.00019 -0.00130 0.00017 0.00522 0.00461 97 5PZ -0.00177 0.00140 0.00271 0.00420 -0.02823 98 6PX -0.00269 -0.00388 0.00780 -0.01042 -0.00936 99 6PY 0.02467 -0.01195 0.01420 0.00797 -0.00947 100 6PZ 0.00665 0.00055 0.00381 0.00146 0.01303 101 7D 0 0.00015 -0.00101 0.00004 -0.00171 0.12464 102 7D+1 -0.00001 0.00034 0.00001 0.00036 -0.03683 103 7D-1 0.00004 -0.00030 0.00002 -0.00026 -0.01303 104 7D+2 -0.00006 0.00023 -0.00001 0.00033 -0.01491 105 7D-2 0.00001 0.00002 -0.00001 -0.00001 0.03735 106 8D 0 -0.00029 -0.00033 -0.00003 -0.00099 0.04288 107 8D+1 -0.00029 0.00003 0.00001 0.00028 -0.01356 108 8D-1 0.00009 0.00009 -0.00005 -0.00048 -0.00562 109 8D+2 0.00009 0.00010 0.00007 0.00022 -0.00499 110 8D-2 -0.00006 0.00002 -0.00005 0.00027 0.01266 111 6 Cu 1S -0.00079 0.00127 -0.00029 0.00064 -0.00211 112 2S -0.00080 -0.00067 -0.00010 -0.00158 0.13756 113 3S 0.02357 -0.03929 0.03426 0.06979 0.03833 114 4PX -0.00006 0.00018 -0.00011 0.00011 -0.00172 115 4PY 0.00009 -0.00058 0.00006 -0.00037 0.01922 116 4PZ -0.00019 0.00037 0.00000 0.00027 -0.01404 117 5PX 0.00142 -0.00025 0.00294 0.00553 0.00829 118 5PY -0.00009 0.00243 -0.00183 -0.01344 -0.03239 119 5PZ 0.00278 -0.00412 0.00110 0.00531 0.02316 120 6PX 0.01872 -0.00260 -0.01077 0.02040 -0.00366 121 6PY 0.01066 -0.00240 0.00325 -0.00311 0.00228 122 6PZ 0.01159 0.00112 0.00350 0.00119 -0.00595 123 7D 0 0.00001 0.00012 0.00003 0.00034 -0.00885 124 7D+1 0.00002 -0.00029 0.00004 -0.00042 0.02515 125 7D-1 -0.00006 0.00092 -0.00007 0.00148 -0.12444 126 7D+2 -0.00002 0.00047 -0.00002 0.00091 -0.06256 127 7D-2 0.00001 0.00042 0.00001 0.00076 -0.00296 128 8D 0 -0.00003 -0.00047 0.00003 -0.00089 -0.00400 129 8D+1 0.00007 -0.00005 0.00005 0.00019 0.00808 130 8D-1 -0.00006 0.00057 -0.00015 -0.00024 -0.04339 131 8D+2 -0.00014 0.00028 0.00003 -0.00046 -0.02216 132 8D-2 -0.00020 -0.00009 -0.00020 -0.00052 0.00004 133 7 Cu 1S -0.00010 0.00013 -0.00029 0.00074 -0.00324 134 2S 0.00217 -0.00719 -0.00095 -0.00769 0.13567 135 3S -0.01570 0.02305 -0.00894 -0.00738 0.10108 136 4PX -0.00070 0.00137 0.00003 0.00144 -0.01276 137 4PY 0.00011 0.00025 -0.00043 0.00006 -0.01864 138 4PZ 0.00031 -0.00076 0.00003 -0.00103 0.00675 139 5PX 0.00709 -0.00143 0.00539 0.00258 0.02833 140 5PY -0.00110 0.00375 -0.00085 0.00519 0.04080 141 5PZ -0.00278 0.00057 -0.00434 0.00211 -0.01422 142 6PX 0.00289 0.00203 0.02561 0.00501 0.00245 143 6PY -0.00496 -0.00364 -0.02587 -0.01625 -0.00135 144 6PZ -0.00864 -0.00324 0.00145 -0.02277 -0.00720 145 7D 0 -0.00026 0.00096 0.00025 0.00176 -0.05147 146 7D+1 -0.00084 0.00363 0.00010 0.00422 -0.03677 147 7D-1 0.00016 0.00003 -0.00125 0.00076 -0.05441 148 7D+2 0.00053 -0.00222 0.00044 -0.00245 -0.03284 149 7D-2 -0.00030 -0.00015 0.00192 0.00023 0.10295 150 8D 0 -0.00036 0.00034 0.00009 -0.00019 -0.01792 151 8D+1 -0.00095 0.00129 -0.00067 0.00130 -0.01257 152 8D-1 -0.00006 0.00006 -0.00026 0.00043 -0.01868 153 8D+2 0.00087 -0.00103 0.00078 -0.00051 -0.01111 154 8D-2 -0.00029 -0.00033 0.00048 -0.00034 0.03551 155 8 Cu 1S -0.00162 0.00071 -0.00017 0.00038 -0.00235 156 2S -0.00205 -0.00099 0.00013 -0.00320 0.13570 157 3S 0.03748 -0.00776 0.03573 -0.00419 0.01002 158 4PX 0.00012 -0.00026 0.00000 -0.00026 0.01094 159 4PY 0.00010 -0.00045 0.00008 -0.00060 0.01847 160 4PZ 0.00014 -0.00030 0.00010 -0.00034 0.00867 161 5PX -0.00098 0.00289 -0.00094 0.00277 -0.01267 162 5PY 0.00181 -0.00148 -0.00336 0.00442 -0.02434 163 5PZ -0.00121 0.00063 -0.00288 0.00079 -0.01421 164 6PX 0.01381 0.00521 0.00225 0.00666 0.00277 165 6PY 0.00606 -0.00834 0.00171 0.00514 0.00356 166 6PZ -0.01785 0.00890 -0.01196 -0.01608 0.00802 167 7D 0 0.00000 0.00006 0.00001 0.00007 -0.01568 168 7D+1 0.00003 -0.00029 0.00008 -0.00057 0.03365 169 7D-1 0.00007 -0.00082 0.00003 -0.00136 0.06380 170 7D+2 -0.00008 0.00043 0.00003 0.00052 -0.05284 171 7D-2 0.00010 -0.00060 0.00009 -0.00112 0.09934 172 8D 0 -0.00002 0.00010 0.00002 0.00041 -0.00591 173 8D+1 0.00002 -0.00049 0.00002 -0.00054 0.01079 174 8D-1 -0.00009 -0.00003 0.00019 -0.00051 0.02104 175 8D+2 0.00026 -0.00030 -0.00007 0.00040 -0.01851 176 8D-2 -0.00022 -0.00040 0.00016 -0.00089 0.03479 177 9 C 1S -0.17027 0.02657 0.00000 0.09057 0.02225 178 2S 0.40560 -0.03831 0.00010 -0.18910 -0.05220 179 3S 0.33226 -0.11728 -0.00010 -0.28660 -0.06381 180 4PX -0.03106 0.17326 0.32863 -0.09811 -0.00634 181 4PY 0.01914 -0.39136 0.16219 -0.08497 -0.02782 182 4PZ -0.06740 -0.05835 -0.10796 -0.42520 -0.06209 183 5PX -0.00794 0.03913 0.06556 -0.02283 -0.00549 184 5PY 0.04275 -0.05780 0.03192 0.03053 0.00197 185 5PZ 0.03946 0.02645 -0.01987 -0.02097 -0.01372 186 10 O 1S 0.12481 0.01965 -0.00022 0.01597 -0.00086 187 2S -0.28013 -0.04052 0.00039 -0.02933 0.00240 188 3S -0.37475 -0.06928 0.00138 -0.06064 0.00256 189 4PX 0.00990 0.26814 0.53679 -0.15158 0.03517 190 4PY 0.21007 -0.27440 0.26373 0.43946 -0.03616 191 4PZ 0.34161 0.40270 -0.17796 0.19486 0.06086 192 5PX 0.00435 0.10515 0.22644 -0.07160 0.01520 193 5PY 0.05063 -0.12065 0.11083 0.16969 -0.01673 194 5PZ 0.08837 0.13806 -0.07469 0.03622 0.02469 41 42 43 44 45 O O O O O EIGENVALUES -- -0.31568 -0.30919 -0.30615 -0.30508 -0.30211 1 1 Cu 1S 0.00045 0.00096 0.00083 0.00009 -0.00047 2 2S 0.01472 -0.05051 0.00431 -0.00354 -0.03648 3 3S 0.10028 0.07853 0.01121 -0.03161 -0.12764 4 4PX 0.01118 -0.00344 -0.00949 0.00913 -0.00242 5 4PY 0.00364 0.00744 0.00120 -0.01373 0.00055 6 4PZ -0.00598 0.00770 -0.00394 -0.00093 -0.00111 7 5PX -0.01880 0.02435 0.00595 -0.00295 -0.00095 8 5PY -0.04094 -0.03041 -0.00251 0.01559 0.02227 9 5PZ -0.00047 0.01944 -0.00248 0.00058 0.01067 10 6PX -0.01499 0.02319 -0.00514 0.21257 0.01963 11 6PY -0.11121 0.02161 0.08756 0.03171 0.15258 12 6PZ -0.02076 0.14681 -0.09025 -0.07788 -0.00427 13 7D 0 -0.04989 -0.29764 0.13202 0.30942 -0.22654 14 7D+1 0.15077 0.01308 -0.07587 0.51720 0.26649 15 7D-1 -0.06556 -0.19467 0.49044 -0.07069 0.30969 16 7D+2 -0.30499 -0.01605 -0.10056 0.12149 -0.20484 17 7D-2 0.17715 -0.37187 -0.22634 -0.22202 -0.08282 18 8D 0 -0.01688 -0.09851 0.04442 0.10152 -0.07473 19 8D+1 0.05001 0.00530 -0.02484 0.16985 0.08753 20 8D-1 -0.02184 -0.06537 0.16059 -0.02320 0.10144 21 8D+2 -0.10227 -0.00437 -0.03255 0.04017 -0.06693 22 8D-2 0.05907 -0.12200 -0.07291 -0.07306 -0.02724 23 2 Cu 1S 0.00034 0.00210 0.00070 0.00016 0.00165 24 2S -0.02369 -0.00752 -0.03550 -0.01644 0.06383 25 3S -0.02731 0.03553 0.06930 0.02634 0.11996 26 4PX 0.00247 0.00115 0.00918 -0.00523 0.00140 27 4PY 0.01513 -0.00097 -0.01365 0.01142 -0.00804 28 4PZ -0.00255 -0.00423 0.00069 0.00007 -0.00085 29 5PX 0.02574 -0.00281 -0.04944 0.00366 -0.02535 30 5PY -0.04465 -0.00475 0.06420 -0.02138 0.06341 31 5PZ -0.00941 0.02076 0.00509 0.00969 0.01318 32 6PX 0.03064 -0.00242 -0.01089 -0.03129 0.02414 33 6PY 0.02918 0.00493 0.01420 0.00023 -0.01801 34 6PZ -0.01613 -0.02403 0.02381 0.00984 -0.00445 35 7D 0 0.16769 0.10072 -0.05932 0.15520 -0.30341 36 7D+1 -0.15294 -0.09245 0.11932 0.14623 -0.30355 37 7D-1 0.10857 0.52779 0.08761 0.01275 0.01242 38 7D+2 0.47976 -0.15274 -0.13211 0.03849 0.12283 39 7D-2 -0.38517 -0.08604 -0.44014 0.06431 0.29719 40 8D 0 0.05607 0.03143 -0.02089 0.05212 -0.09780 41 8D+1 -0.05022 -0.03108 0.03874 0.04759 -0.09788 42 8D-1 0.03560 0.17392 0.02893 0.00425 0.00338 43 8D+2 0.16117 -0.05171 -0.04289 0.01371 0.04271 44 8D-2 -0.12777 -0.03011 -0.14554 0.02167 0.09741 45 3 Cu 1S 0.00099 -0.00113 -0.00225 0.00079 -0.00043 46 2S -0.08887 -0.04084 -0.04055 -0.04624 0.00890 47 3S -0.08733 -0.02744 -0.08810 -0.11205 -0.04722 48 4PX -0.01346 -0.00469 0.00047 -0.00841 -0.00643 49 4PY -0.01472 -0.00323 -0.00401 -0.00108 0.01287 50 4PZ 0.00859 -0.00234 0.00224 0.00392 -0.00065 51 5PX 0.03970 0.01634 0.00653 0.02675 0.03270 52 5PY 0.02756 0.00404 0.00915 -0.00906 -0.02668 53 5PZ -0.02731 0.00994 -0.01524 -0.01139 -0.00328 54 6PX -0.00098 -0.00355 0.02339 -0.00758 -0.01129 55 6PY 0.00648 0.01411 -0.00575 -0.01038 0.03148 56 6PZ 0.00731 -0.02279 0.00090 -0.00289 0.00002 57 7D 0 0.06978 0.08597 0.02627 0.05596 -0.02277 58 7D+1 0.09772 -0.04263 -0.00089 0.10030 0.03921 59 7D-1 0.11378 -0.07280 -0.01055 -0.00535 -0.07994 60 7D+2 0.02938 0.03050 0.13810 -0.05251 -0.24532 61 7D-2 -0.17799 -0.00453 0.08569 -0.02240 0.07925 62 8D 0 0.02253 0.03136 0.00717 0.02140 -0.00702 63 8D+1 0.03410 -0.01709 0.00035 0.03533 0.01206 64 8D-1 0.04041 -0.02657 -0.00611 -0.00313 -0.02774 65 8D+2 0.00807 0.00900 0.04900 -0.01742 -0.08489 66 8D-2 -0.06245 0.00009 0.03351 -0.00535 0.02510 67 4 Cu 1S -0.00274 -0.00046 -0.00021 -0.00059 0.00241 68 2S 0.00014 -0.01175 -0.02839 0.06105 -0.00759 69 3S -0.07174 0.01470 0.01357 0.11494 0.02990 70 4PX -0.00046 0.00104 0.00426 -0.01377 0.00117 71 4PY 0.00175 -0.00483 0.00022 -0.00587 0.00050 72 4PZ 0.00102 -0.00056 0.00218 0.00117 0.00101 73 5PX -0.01579 -0.00178 -0.00176 0.04008 0.00974 74 5PY 0.00169 0.00596 -0.00711 -0.00797 -0.00143 75 5PZ -0.01509 0.01112 0.00232 0.01053 -0.00296 76 6PX -0.01302 -0.00075 0.00604 -0.02444 0.01077 77 6PY 0.01103 -0.03581 -0.00784 -0.03747 -0.00420 78 6PZ 0.00712 -0.00825 0.02076 0.04132 -0.00652 79 7D 0 -0.01776 -0.00278 0.01471 -0.12983 -0.02486 80 7D+1 -0.01696 0.02576 -0.04106 0.00041 0.00047 81 7D-1 -0.01173 0.04227 0.02962 0.02699 0.01414 82 7D+2 -0.00881 0.00556 -0.03493 0.15461 -0.01470 83 7D-2 -0.02037 0.08599 -0.01430 0.12437 -0.01549 84 8D 0 -0.00774 -0.00031 0.00518 -0.04682 -0.00995 85 8D+1 -0.00685 0.01074 -0.01391 -0.00062 -0.00020 86 8D-1 -0.00352 0.01541 0.01091 0.00913 0.00556 87 8D+2 -0.00317 0.00184 -0.01264 0.05499 -0.00522 88 8D-2 -0.00635 0.03187 -0.00622 0.04274 -0.00627 89 5 Cu 1S -0.00240 -0.00048 -0.00139 0.00008 0.00011 90 2S 0.00406 -0.06915 0.02833 0.03524 -0.03158 91 3S -0.05362 -0.07724 0.05712 0.09812 -0.07510 92 4PX -0.00104 0.00265 -0.00227 -0.00674 -0.00267 93 4PY 0.00109 0.00431 -0.00772 -0.00210 -0.00461 94 4PZ 0.00069 -0.01206 0.00618 0.00621 -0.00626 95 5PX 0.00488 -0.00384 -0.00815 0.01342 0.00471 96 5PY 0.00111 -0.00431 0.00446 -0.01272 0.00406 97 5PZ 0.01562 0.03202 -0.02224 -0.03087 0.02561 98 6PX -0.00872 0.00056 -0.01960 -0.04462 -0.03419 99 6PY 0.00700 0.00993 -0.05241 -0.01163 -0.07300 100 6PZ 0.00975 -0.01454 0.00057 -0.00748 -0.01319 101 7D 0 -0.00487 -0.11905 0.06928 0.05531 -0.08359 102 7D+1 -0.01871 0.04865 -0.04916 -0.14094 -0.06704 103 7D-1 0.01467 0.06942 -0.16041 -0.04616 -0.11238 104 7D+2 -0.01087 0.00538 -0.01167 0.01665 0.00020 105 7D-2 0.00404 -0.04905 0.02101 0.01687 -0.00268 106 8D 0 -0.00187 -0.04231 0.02503 0.01927 -0.02847 107 8D+1 -0.00821 0.01779 -0.01585 -0.05155 -0.02477 108 8D-1 0.00419 0.02461 -0.05753 -0.01417 -0.04018 109 8D+2 -0.00450 0.00141 -0.00448 0.00579 0.00039 110 8D-2 0.00137 -0.01793 0.00722 0.00535 -0.00180 111 6 Cu 1S 0.00020 0.00032 -0.00032 -0.00156 0.00113 112 2S 0.01497 0.00421 -0.03600 0.05179 -0.02080 113 3S 0.06400 0.07659 -0.06396 0.02086 -0.05392 114 4PX -0.00183 0.00250 0.00251 0.00589 0.00241 115 4PY 0.00157 0.00112 -0.00542 0.01247 -0.00448 116 4PZ -0.00260 -0.00363 0.00305 -0.00351 0.00000 117 5PX 0.01253 -0.00232 -0.01625 -0.01092 -0.00558 118 5PY -0.01046 -0.01494 0.01287 -0.03156 0.00913 119 5PZ 0.01193 0.02530 -0.01122 0.00579 -0.00204 120 6PX -0.00392 -0.00802 -0.00330 -0.02055 0.00879 121 6PY 0.00188 -0.00435 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180 4PX 0.02358 -0.00232 -0.00879 0.00740 -0.00239 181 4PY 0.02024 0.00652 -0.00983 0.00858 -0.00316 182 4PZ 0.02478 -0.01038 -0.07176 0.03939 -0.00283 183 5PX 0.02169 0.00227 0.00466 0.00279 -0.01315 184 5PY 0.00045 -0.00979 0.01216 -0.00165 0.01698 185 5PZ -0.00142 -0.02684 -0.00841 0.00367 -0.00929 186 10 O 1S 0.00091 0.00109 -0.00284 0.00134 0.00058 187 2S -0.00258 -0.00228 0.00699 -0.00352 0.00015 188 3S -0.00352 -0.01369 0.01565 -0.00660 -0.01099 189 4PX -0.09479 0.03312 0.00523 -0.01087 0.01178 190 4PY -0.03532 -0.08258 -0.02493 0.01247 -0.00960 191 4PZ -0.00027 0.02167 0.07060 -0.03489 -0.00231 192 5PX -0.04984 0.01244 -0.00026 -0.00484 0.00801 193 5PY -0.01802 -0.03481 -0.01592 0.00757 -0.00876 194 5PZ 0.00417 0.01231 0.02881 -0.01368 -0.00029 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30182 -0.29649 -0.29426 -0.29101 -0.28428 1 1 Cu 1S 0.00024 -0.00006 -0.00011 0.00011 -0.00249 2 2S 0.01004 -0.02082 -0.01931 -0.02070 0.02658 3 3S 0.08282 0.04111 0.03943 0.01166 -0.27142 4 4PX 0.00117 -0.01065 -0.00906 0.00348 0.00493 5 4PY -0.00093 0.00041 0.00083 0.01013 -0.01051 6 4PZ -0.00095 -0.01973 -0.01545 -0.00535 -0.00725 7 5PX 0.00812 0.04356 0.04646 -0.01376 -0.04305 8 5PY -0.01508 -0.01306 -0.01462 -0.04998 0.08447 9 5PZ 0.00303 0.06236 0.06141 0.01918 0.04206 10 6PX 0.02560 -0.03164 0.03705 0.00026 0.01122 11 6PY -0.09578 -0.03853 -0.03949 0.10116 0.14604 12 6PZ 0.03704 -0.08549 0.06285 -0.01009 -0.00281 13 7D 0 -0.28016 0.34021 0.00738 0.17594 -0.18087 14 7D+1 0.18499 -0.13272 0.08626 -0.17961 -0.23202 15 7D-1 0.21055 -0.01992 0.13501 0.07396 0.11243 16 7D+2 0.36351 -0.19385 0.02048 0.47515 -0.02722 17 7D-2 0.30656 0.12299 0.18853 -0.12642 -0.21687 18 8D 0 -0.09243 0.11029 0.00234 0.05635 -0.05935 19 8D+1 0.06114 -0.04263 0.02817 -0.05752 -0.07495 20 8D-1 0.06899 -0.00680 0.04217 0.02362 0.03688 21 8D+2 0.11957 -0.06259 0.00693 0.15261 -0.01019 22 8D-2 0.10036 0.03995 0.06023 -0.04069 -0.07113 23 2 Cu 1S -0.00076 0.00062 0.00105 -0.00027 0.00093 24 2S -0.03005 0.01121 0.00720 0.00534 0.09960 25 3S -0.07436 -0.02578 -0.02473 -0.07027 0.23710 26 4PX -0.00235 -0.00260 -0.00190 -0.00792 -0.00042 27 4PY 0.00944 0.01063 0.00761 0.00310 -0.00479 28 4PZ 0.00053 0.00158 0.00303 0.00306 -0.00238 29 5PX 0.01827 0.01047 0.00989 0.03961 -0.02815 30 5PY -0.05612 -0.04736 -0.03715 -0.04300 0.07684 31 5PZ -0.00794 -0.00730 -0.02066 -0.01652 0.02073 32 6PX -0.01582 0.01515 0.01357 -0.05177 0.00476 33 6PY 0.00498 -0.00870 -0.00122 -0.05040 -0.00155 34 6PZ 0.00417 0.01714 -0.01672 0.03193 0.00030 35 7D 0 -0.02647 -0.09097 0.56791 -0.07345 0.39031 36 7D+1 0.32938 0.14496 -0.36768 -0.45055 0.25187 37 7D-1 0.25714 0.50586 0.05821 0.09970 -0.07585 38 7D+2 0.07813 0.07403 -0.35300 0.33284 0.27134 39 7D-2 0.00523 0.30985 0.07835 -0.02929 0.19977 40 8D 0 -0.01075 -0.03153 0.18005 -0.02382 0.12484 41 8D+1 0.10760 0.04755 -0.11704 -0.14171 0.07883 42 8D-1 0.08404 0.16050 0.01672 0.03139 -0.02558 43 8D+2 0.02463 0.02384 -0.11337 0.10546 0.08860 44 8D-2 0.00109 0.09780 0.02370 -0.01048 0.06698 45 3 Cu 1S 0.00061 0.00062 0.00030 0.00176 0.00082 46 2S -0.01053 -0.01077 -0.00615 0.01360 0.04087 47 3S 0.02830 0.00678 0.00093 0.10384 -0.00659 48 4PX -0.00237 -0.00383 -0.00019 -0.00014 0.00078 49 4PY -0.00727 -0.00087 -0.00014 0.00306 0.00415 50 4PZ -0.00701 -0.00228 0.00245 -0.00058 -0.00106 51 5PX -0.00017 0.00794 -0.00934 -0.01827 -0.00619 52 5PY 0.01137 -0.00358 -0.00125 -0.02382 0.00318 53 5PZ 0.02907 0.01065 -0.01968 0.01112 0.00448 54 6PX -0.00105 0.00048 -0.01771 0.01073 -0.01102 55 6PY -0.01754 0.00565 0.01395 -0.06205 0.01602 56 6PZ -0.00884 0.01275 -0.01238 -0.00550 0.00295 57 7D 0 0.14616 0.01872 0.02809 0.00006 -0.00251 58 7D+1 -0.09182 0.01972 0.00673 -0.07194 -0.00973 59 7D-1 -0.01104 -0.11476 0.09778 0.01342 0.00246 60 7D+2 0.04425 -0.03516 -0.04419 0.04924 -0.04460 61 7D-2 -0.09249 -0.10270 0.03829 -0.05414 -0.02287 62 8D 0 0.05288 0.00463 0.00912 -0.00104 -0.00108 63 8D+1 -0.03276 0.00812 0.00308 -0.02476 -0.00292 64 8D-1 -0.00590 -0.04219 0.03591 0.00380 0.00005 65 8D+2 0.01354 -0.01106 -0.01429 0.01554 -0.01568 66 8D-2 -0.03206 -0.03756 0.01372 -0.01742 -0.00692 67 4 Cu 1S 0.00101 0.00089 0.00247 0.00077 0.00112 68 2S 0.04120 -0.07508 -0.03647 0.01412 0.03125 69 3S 0.12244 -0.06953 0.05053 0.03706 0.02879 70 4PX -0.00600 0.01196 0.00631 -0.00114 -0.00109 71 4PY 0.00541 0.00271 0.00401 0.00078 -0.00420 72 4PZ -0.00580 0.00525 0.00058 -0.00315 -0.00294 73 5PX 0.03294 -0.02009 0.00612 0.00983 0.00450 74 5PY -0.00732 -0.00150 -0.01146 0.00438 0.00819 75 5PZ 0.01866 -0.01702 0.00372 0.01160 0.00900 76 6PX 0.00891 0.01095 0.00998 0.00808 0.01199 77 6PY 0.08446 0.01593 0.00077 0.00499 -0.03203 78 6PZ -0.04390 0.01172 0.00208 -0.01613 0.00686 79 7D 0 0.00843 0.06151 0.05227 0.04537 0.03840 80 7D+1 0.11709 -0.11701 -0.00392 0.05386 0.06059 81 7D-1 -0.06325 0.00828 -0.02469 -0.02097 0.03371 82 7D+2 0.03686 -0.08904 -0.03732 0.01708 -0.11496 83 7D-2 -0.10861 -0.07432 -0.11309 -0.00594 0.13223 84 8D 0 0.00313 0.02002 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0.03814 -0.02477 -0.00024 0.01249 -0.10330 105 7D-2 0.01228 0.04478 0.03533 0.03135 0.10345 106 8D 0 -0.02447 0.04692 0.00567 0.02126 -0.02262 107 8D+1 -0.00969 -0.01746 -0.02974 0.01255 0.01953 108 8D-1 -0.01983 -0.00760 -0.02509 -0.00487 -0.06241 109 8D+2 0.01440 -0.00930 0.00009 0.00554 -0.03587 110 8D-2 0.00478 0.01634 0.01232 0.01102 0.03468 111 6 Cu 1S -0.00178 0.00212 0.00118 0.00077 0.00073 112 2S -0.03718 -0.03619 -0.05292 -0.04222 0.03681 113 3S -0.09436 0.02623 -0.00306 -0.07067 -0.00446 114 4PX 0.00229 -0.00499 -0.00134 0.00386 0.00273 115 4PY -0.00599 -0.00578 -0.00809 -0.00369 0.00122 116 4PZ 0.00409 0.00438 0.00487 0.00657 -0.00484 117 5PX -0.00627 0.01574 -0.00143 -0.00718 -0.00351 118 5PY 0.03455 -0.00765 0.00884 0.00577 -0.00026 119 5PZ -0.02167 -0.00254 -0.01076 -0.01731 0.00806 120 6PX 0.06684 -0.00957 -0.01919 0.02214 -0.01462 121 6PY 0.02470 -0.00773 -0.00802 0.00237 -0.01732 122 6PZ 0.01598 0.02123 0.00043 0.00463 -0.00339 123 7D 0 0.00393 -0.00518 0.02525 -0.06467 0.08173 124 7D+1 -0.02498 0.05913 0.02390 -0.09713 -0.04833 125 7D-1 0.07223 0.08678 0.10290 0.09015 -0.05391 126 7D+2 0.04370 0.05191 0.06395 0.00042 0.09042 127 7D-2 0.04495 -0.10372 -0.03802 0.04964 0.09320 128 8D 0 0.00134 -0.00400 0.00767 -0.02337 0.02807 129 8D+1 -0.00798 0.02064 0.00837 -0.03399 -0.01738 130 8D-1 0.02386 0.03087 0.03516 0.03012 -0.01820 131 8D+2 0.01565 0.01778 0.02098 -0.00121 0.03205 132 8D-2 0.01563 -0.03823 -0.01286 0.01569 0.03133 133 7 Cu 1S -0.00026 0.00006 0.00000 -0.00055 0.00099 134 2S 0.00175 -0.00155 -0.00210 0.01443 0.03521 135 3S -0.04686 -0.01108 -0.00404 0.02029 0.08255 136 4PX 0.00570 -0.00165 -0.00148 0.00069 -0.00184 137 4PY -0.00384 0.00041 0.00059 -0.00057 -0.00079 138 4PZ 0.00475 -0.00269 -0.00232 -0.00081 -0.00019 139 5PX -0.02513 -0.00417 0.00922 0.00664 0.00734 140 5PY 0.00746 -0.00109 -0.00244 -0.00828 0.01394 141 5PZ -0.00975 -0.00411 0.01137 -0.00417 0.00024 142 6PX -0.02314 -0.01306 0.00458 -0.01435 0.01316 143 6PY -0.00467 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-0.00314 163 5PZ -0.01398 0.01074 -0.00787 0.01538 0.00239 164 6PX -0.01980 0.01566 0.00191 0.00931 0.00233 165 6PY -0.00267 0.01293 0.01299 0.00449 -0.01232 166 6PZ 0.04170 0.00330 -0.01389 -0.01744 0.00849 167 7D 0 0.01061 -0.06502 -0.04373 -0.08885 -0.01428 168 7D+1 -0.01053 -0.00817 -0.01237 -0.11122 -0.05234 169 7D-1 0.09249 -0.03178 0.03201 -0.09416 -0.12473 170 7D+2 -0.08281 -0.03474 -0.08096 -0.02044 0.10529 171 7D-2 -0.00551 0.10149 0.08108 -0.02201 0.15250 172 8D 0 0.00393 -0.02203 -0.01405 -0.03152 -0.00429 173 8D+1 -0.00417 -0.00158 -0.00417 -0.03844 -0.01830 174 8D-1 0.03212 -0.01251 0.01116 -0.03078 -0.04210 175 8D+2 -0.02992 -0.01082 -0.02704 -0.00812 0.03743 176 8D-2 -0.00325 0.03668 0.02740 -0.00725 0.05141 177 9 C 1S -0.00665 -0.01317 -0.00996 -0.00708 -0.01915 178 2S 0.01792 0.02744 0.02142 0.01568 0.03711 179 3S 0.00850 0.04807 0.03137 0.01961 0.08681 180 4PX 0.00696 0.00493 -0.00770 0.02109 0.02972 181 4PY 0.01006 0.01395 0.00246 0.01586 -0.01189 182 4PZ 0.01894 0.03861 0.03527 0.01335 0.06827 183 5PX 0.01094 0.00140 -0.00891 0.01289 0.00146 184 5PY -0.01182 -0.00928 -0.01496 -0.00071 0.01165 185 5PZ -0.00276 -0.01318 0.00067 -0.00842 0.01809 186 10 O 1S 0.00091 0.00299 0.00245 0.00142 0.00297 187 2S -0.00264 -0.00752 -0.00744 -0.00314 -0.00901 188 3S -0.00432 -0.02053 -0.01118 -0.01043 -0.00889 189 4PX -0.00210 0.02598 0.03345 -0.05115 -0.03905 190 4PY -0.01089 -0.04318 -0.03068 -0.03773 0.03835 191 4PZ -0.01469 -0.03440 -0.02781 -0.00329 -0.05617 192 5PX -0.00495 0.00987 0.02039 -0.02584 -0.02000 193 5PY -0.00319 -0.01778 -0.00663 -0.01785 0.02196 194 5PZ -0.00481 -0.01211 -0.01127 0.00112 -0.02303 51 52 53 54 55 O O O O O EIGENVALUES -- -0.28095 -0.27979 -0.27212 -0.27111 -0.26886 1 1 Cu 1S 0.00038 -0.00186 0.00226 -0.00086 -0.00165 2 2S 0.02019 -0.04247 -0.02788 0.00740 0.00790 3 3S 0.03521 -0.14486 0.20099 -0.06386 -0.15772 4 4PX 0.00212 -0.00127 0.01956 0.00785 0.02094 5 4PY -0.00054 -0.00136 -0.02160 0.00720 0.02315 6 4PZ -0.00099 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-0.00144 -0.00645 0.00320 0.00026 27 4PY -0.00235 0.00761 0.01983 -0.00411 -0.00670 28 4PZ 0.00114 0.00264 0.00363 0.00312 0.00057 29 5PX -0.01593 0.01593 0.01421 -0.00114 0.01895 30 5PY 0.01289 -0.02617 -0.03623 0.00423 0.03863 31 5PZ -0.00459 -0.01745 -0.00370 -0.00559 -0.01588 32 6PX -0.00667 -0.00252 0.03379 0.00228 0.03117 33 6PY -0.00241 -0.00272 0.01100 0.00108 0.02487 34 6PZ -0.01440 -0.00621 -0.01761 0.00149 -0.01230 35 7D 0 0.16395 -0.09129 -0.13252 0.07675 0.00745 36 7D+1 0.02263 -0.07477 -0.11325 0.00641 0.02221 37 7D-1 0.05586 0.06090 0.02788 0.08324 0.02325 38 7D+2 0.06915 -0.12710 -0.13068 0.01268 0.00011 39 7D-2 0.09488 -0.02677 0.01821 0.03782 -0.06730 40 8D 0 0.05089 -0.02918 -0.04139 0.02414 0.00278 41 8D+1 0.00716 -0.02269 -0.03457 0.00185 0.01035 42 8D-1 0.01544 0.01873 0.00954 0.02681 0.00731 43 8D+2 0.02268 -0.04078 -0.04229 0.00360 -0.00218 44 8D-2 0.02944 -0.00949 0.00464 0.01241 -0.02111 45 3 Cu 1S -0.00085 0.00230 0.00146 -0.00012 0.00233 46 2S 0.01389 -0.01694 -0.06543 0.01690 -0.02806 47 3S 0.02656 -0.04828 0.08091 -0.01059 0.03745 48 4PX 0.00081 -0.00108 -0.00489 0.00120 -0.00396 49 4PY 0.00278 -0.00425 -0.00507 0.00126 0.00046 50 4PZ 0.00011 0.00098 0.00269 -0.00015 0.00216 51 5PX -0.00613 0.00688 -0.01758 0.00668 -0.02459 52 5PY -0.00472 0.00655 -0.00021 0.00225 0.02084 53 5PZ 0.00106 -0.00469 0.01254 0.01085 0.01488 54 6PX -0.00045 -0.01602 -0.01967 0.00450 -0.02363 55 6PY 0.01058 -0.01467 0.00961 0.00978 0.04941 56 6PZ -0.00970 0.00530 0.01132 0.00923 0.01565 57 7D 0 -0.01370 -0.00753 0.03144 -0.08716 0.04868 58 7D+1 0.01065 0.00780 0.08611 0.05568 0.21565 59 7D-1 -0.01672 0.03157 0.10111 -0.00541 -0.11042 60 7D+2 -0.00878 0.00781 -0.04075 0.03277 -0.19759 61 7D-2 0.01230 -0.05530 -0.18724 0.06803 0.22045 62 8D 0 -0.00447 -0.00246 0.01149 -0.02719 0.01631 63 8D+1 0.00324 0.00328 0.02764 0.01731 0.07039 64 8D-1 -0.00536 0.01133 0.03445 -0.00043 -0.03632 65 8D+2 -0.00273 0.00161 -0.01180 0.00944 -0.06411 66 8D-2 0.00486 -0.01909 -0.06324 0.02335 0.07288 67 4 Cu 1S -0.00148 0.00324 -0.00209 -0.00066 0.00028 68 2S 0.04519 0.07358 -0.00588 0.02167 0.04671 69 3S 0.04616 0.07874 -0.07109 -0.04941 -0.01703 70 4PX -0.00523 -0.00697 -0.00022 -0.00404 -0.00360 71 4PY -0.00418 -0.01036 -0.00106 0.00395 0.00134 72 4PZ 0.00068 0.00513 -0.00340 0.00134 -0.00315 73 5PX 0.01437 0.02255 -0.01961 -0.00883 -0.00216 74 5PY -0.00110 0.02199 -0.00638 -0.01088 0.00452 75 5PZ 0.00019 -0.00689 -0.00239 -0.01149 -0.00451 76 6PX -0.00338 -0.02070 -0.01439 -0.01359 -0.00465 77 6PY -0.02508 -0.03646 -0.02468 -0.00312 0.02361 78 6PZ 0.00052 0.02752 0.00072 0.02503 -0.00241 79 7D 0 -0.07887 -0.17113 -0.01765 -0.02093 -0.02254 80 7D+1 -0.07796 -0.22835 0.21304 -0.19110 0.21090 81 7D-1 -0.06632 -0.21772 0.14016 -0.14863 -0.12250 82 7D+2 -0.05535 -0.18683 0.01596 0.33132 -0.19662 83 7D-2 0.14614 0.35018 0.11834 -0.14488 -0.17656 84 8D 0 -0.02719 -0.05766 -0.00701 -0.00582 -0.00930 85 8D+1 -0.02694 -0.07640 0.07136 -0.06630 0.06923 86 8D-1 -0.02347 -0.07501 0.04674 -0.05090 -0.03984 87 8D+2 -0.01821 -0.06357 0.00440 0.11217 -0.06757 88 8D-2 0.04815 0.11763 0.03853 -0.04872 -0.05856 89 5 Cu 1S -0.00140 0.00350 -0.00173 0.00171 0.00012 90 2S -0.07368 0.01390 -0.01203 -0.00599 0.06060 91 3S -0.08464 0.02438 -0.05006 0.07655 -0.01961 92 4PX 0.00835 -0.00245 0.00396 0.00182 0.00031 93 4PY 0.00981 -0.00390 -0.00233 -0.00281 0.00172 94 4PZ -0.00409 -0.00122 0.00090 -0.00256 0.00579 95 5PX -0.01868 0.00608 -0.01016 -0.00153 0.00197 96 5PY -0.01513 0.01618 -0.00184 0.01477 -0.00089 97 5PZ 0.01847 -0.00245 0.01260 -0.01967 0.00755 98 6PX 0.02782 -0.01993 0.00419 0.02723 -0.00513 99 6PY 0.03566 -0.00818 -0.01798 0.01314 0.01673 100 6PZ -0.00668 -0.00190 0.01252 -0.00605 0.00817 101 7D 0 0.26167 -0.12703 0.13701 -0.15240 0.03885 102 7D+1 0.17969 -0.02275 0.16754 0.23408 0.17924 103 7D-1 0.15943 -0.05679 -0.25161 -0.02827 0.33946 104 7D+2 0.10824 -0.05244 -0.23819 -0.29337 -0.15497 105 7D-2 -0.35138 0.14287 -0.10890 -0.03567 0.11575 106 8D 0 0.08802 -0.04275 0.04595 -0.05060 0.01033 107 8D+1 0.06087 -0.00649 0.05592 0.07890 0.05911 108 8D-1 0.05168 -0.01955 -0.08363 -0.01073 0.11360 109 8D+2 0.03660 -0.01829 -0.08237 -0.10084 -0.05300 110 8D-2 -0.11966 0.04859 -0.03755 -0.01260 0.03942 111 6 Cu 1S -0.00095 0.00158 -0.00202 -0.00029 0.00249 112 2S 0.03359 0.07721 -0.00384 0.00450 -0.01789 113 3S 0.05327 0.04571 -0.07366 -0.03337 0.08639 114 4PX 0.00577 0.01040 -0.00029 -0.00222 0.00522 115 4PY 0.00484 0.00919 -0.00036 0.00293 -0.00330 116 4PZ -0.00056 -0.00057 -0.00303 0.00293 0.00179 117 5PX -0.00661 -0.01458 -0.00727 0.00381 -0.00743 118 5PY -0.01556 -0.02047 0.01754 0.00004 -0.00963 119 5PZ 0.00296 0.00549 -0.01478 -0.01832 0.01839 120 6PX 0.00642 0.00400 -0.01470 -0.01957 0.00602 121 6PY 0.00571 0.00453 0.01046 0.00361 -0.01284 122 6PZ -0.01020 0.00585 -0.02282 0.00176 0.01899 123 7D 0 -0.08619 -0.26320 0.11588 -0.14013 0.06881 124 7D+1 -0.06847 -0.05194 -0.12343 0.14503 -0.13232 125 7D-1 0.01678 0.03050 -0.20148 0.14538 0.05258 126 7D+2 0.01891 0.09281 0.00248 -0.30244 0.15540 127 7D-2 0.18882 0.40657 -0.00457 -0.02578 0.07880 128 8D 0 -0.02911 -0.08981 0.03715 -0.04761 0.02408 129 8D+1 -0.02236 -0.01577 -0.04388 0.05068 -0.04355 130 8D-1 0.00528 0.01055 -0.06793 0.05065 0.01657 131 8D+2 0.00583 0.03297 0.00162 -0.10368 0.05341 132 8D-2 0.06291 0.13734 -0.00234 -0.00790 0.02630 133 7 Cu 1S -0.00018 0.00063 -0.00037 -0.00004 -0.00163 134 2S 0.00038 0.01151 -0.04666 0.02148 0.09324 135 3S -0.05495 0.14435 -0.04861 0.01577 0.02403 136 4PX 0.00069 0.00332 0.00318 -0.00187 -0.00438 137 4PY 0.00095 -0.00213 0.00226 -0.00125 -0.00871 138 4PZ 0.00424 0.00036 -0.00196 0.00006 0.00187 139 5PX -0.01154 0.00365 0.00522 0.01071 0.00443 140 5PY -0.01320 0.03166 -0.02404 0.00648 0.01059 141 5PZ -0.01450 -0.01119 -0.00018 0.01571 -0.00059 142 6PX 0.00121 0.02779 0.03261 0.01191 0.01303 143 6PY -0.00433 0.01409 -0.03685 0.00490 -0.01765 144 6PZ 0.02378 -0.00470 -0.01057 0.02696 -0.01826 145 7D 0 -0.03156 0.02208 -0.06226 0.11044 0.05451 146 7D+1 -0.01913 0.07117 0.09053 -0.05256 0.22147 147 7D-1 -0.04484 -0.03979 -0.02506 -0.05377 0.01318 148 7D+2 0.02722 -0.02643 -0.22155 0.00640 -0.17778 149 7D-2 -0.06070 -0.00529 0.01163 -0.03322 0.13605 150 8D 0 -0.01267 0.00791 -0.02065 0.03619 0.02071 151 8D+1 -0.00597 0.02559 0.02931 -0.01606 0.07675 152 8D-1 -0.01586 -0.01342 -0.00914 -0.01618 0.00504 153 8D+2 0.00983 -0.00782 -0.07156 0.00249 -0.05951 154 8D-2 -0.02083 -0.00232 0.00535 -0.01026 0.04552 155 8 Cu 1S -0.00049 0.00197 -0.00175 0.00169 0.00219 156 2S -0.07078 0.02485 -0.00620 -0.00488 -0.00731 157 3S -0.07512 -0.01046 -0.05398 0.07851 0.09425 158 4PX -0.00548 0.00145 0.00366 0.00231 0.00057 159 4PY -0.00957 0.00198 -0.00185 -0.00288 -0.00122 160 4PZ 0.00901 -0.00230 0.00161 -0.00252 -0.00620 161 5PX 0.01208 -0.00407 0.00033 -0.02473 -0.01398 162 5PY 0.02596 -0.00180 0.01745 -0.00869 -0.01359 163 5PZ -0.00857 0.00342 0.00839 -0.00938 0.00607 164 6PX -0.00674 -0.01240 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5PY -0.00119 0.00080 -0.00187 -0.00265 0.00306 185 5PZ 0.00370 -0.00285 -0.00237 -0.00357 -0.00017 186 10 O 1S 0.00159 -0.00045 0.00006 0.00083 -0.00055 187 2S -0.00461 0.00123 0.00073 -0.00216 0.00122 188 3S -0.00648 0.00140 -0.00508 -0.00480 0.00328 189 4PX -0.00618 0.01837 0.01064 0.00543 0.00220 190 4PY -0.00160 -0.01369 -0.00190 -0.01240 -0.00972 191 4PZ -0.01900 0.00836 -0.01205 -0.00078 0.01487 192 5PX -0.00402 0.01098 0.00693 0.00227 0.00209 193 5PY 0.00208 -0.00852 -0.00232 -0.00490 -0.00622 194 5PZ -0.00710 0.00446 -0.00658 0.00041 0.00578 56 57 58 59 60 O O O O O EIGENVALUES -- -0.26794 -0.26728 -0.26677 -0.26595 -0.25925 1 1 Cu 1S 0.00016 -0.00067 0.00104 0.00006 0.00106 2 2S 0.00138 0.01245 -0.02395 0.00366 -0.01051 3 3S 0.01470 -0.06173 0.10524 -0.01525 0.07148 4 4PX -0.00911 -0.02215 0.00675 -0.01023 0.00219 5 4PY -0.01012 0.00175 0.02706 -0.00234 -0.00299 6 4PZ -0.00280 0.00722 -0.00826 -0.02095 0.00148 7 5PX 0.04335 0.11660 -0.05761 0.05554 0.00507 8 5PY 0.05287 -0.00133 -0.15034 0.01355 0.01042 9 5PZ 0.00218 -0.03673 0.05274 0.10341 -0.01036 10 6PX -0.04364 0.10425 -0.04310 0.04801 -0.00501 11 6PY 0.04258 -0.05029 -0.07157 0.00327 -0.01269 12 6PZ -0.10539 -0.02348 0.01900 0.08152 -0.04762 13 7D 0 0.00917 0.04774 -0.07232 -0.10316 -0.05934 14 7D+1 -0.00243 0.04828 -0.08395 0.06794 -0.02366 15 7D-1 0.19575 -0.03695 -0.02977 -0.06589 0.06942 16 7D+2 0.01042 0.06877 0.01678 0.03165 0.05444 17 7D-2 0.10476 -0.00750 0.12013 -0.07553 0.05382 18 8D 0 0.00309 0.01453 -0.02126 -0.03271 -0.01723 19 8D+1 -0.00133 0.01722 -0.02421 0.02085 -0.00814 20 8D-1 0.05939 -0.01213 -0.00839 -0.02258 0.02120 21 8D+2 0.00276 0.01906 0.00497 0.01056 0.01530 22 8D-2 0.03233 -0.00184 0.03459 -0.02450 0.01532 23 2 Cu 1S 0.00025 -0.00015 -0.00166 -0.00027 -0.00093 24 2S -0.00933 0.03020 0.02575 -0.01578 -0.02421 25 3S 0.00179 -0.02699 -0.00090 -0.00516 -0.00081 26 4PX 0.00014 0.00164 0.00229 -0.00302 -0.00584 27 4PY 0.00327 -0.00635 -0.00581 -0.00084 0.00139 28 4PZ 0.00216 -0.00217 -0.00200 -0.00600 -0.00306 29 5PX -0.00758 0.00567 -0.00937 0.00814 0.03650 30 5PY -0.00790 0.00668 0.00314 0.00897 0.01781 31 5PZ -0.00861 -0.00108 0.00491 0.01653 0.01541 32 6PX 0.00983 0.05804 0.01189 -0.01606 0.02005 33 6PY -0.00517 0.03763 0.00363 -0.00293 0.00911 34 6PZ 0.02280 -0.03709 -0.00498 0.00348 0.00547 35 7D 0 0.00443 -0.00700 0.04690 -0.08137 0.02835 36 7D+1 -0.02481 0.01779 0.04559 0.03080 -0.05467 37 7D-1 0.01568 -0.02878 -0.01050 -0.10669 -0.05028 38 7D+2 -0.01819 0.02302 0.04208 0.02796 0.03026 39 7D-2 0.02529 -0.01700 -0.00647 -0.06389 0.02001 40 8D 0 0.00026 -0.00203 0.01464 -0.02314 0.01001 41 8D+1 -0.00764 0.00463 0.01360 0.00887 -0.01524 42 8D-1 0.00426 -0.00903 -0.00275 -0.03301 -0.01509 43 8D+2 -0.00478 0.00763 0.01374 0.00772 0.00843 44 8D-2 0.00775 -0.00535 -0.00287 -0.01929 0.00661 45 3 Cu 1S -0.00054 -0.00206 0.00025 0.00017 0.00023 46 2S 0.00934 0.05725 -0.02340 -0.00701 -0.02653 47 3S -0.00867 -0.05969 0.02236 -0.00529 -0.10173 48 4PX 0.00083 0.00486 -0.00328 -0.00121 -0.00283 49 4PY -0.00063 -0.00084 0.00217 -0.00032 0.00128 50 4PZ -0.00153 -0.00322 0.00142 -0.00123 0.00302 51 5PX 0.00842 0.00696 -0.00387 -0.00041 0.02913 52 5PY -0.00288 0.01954 -0.00083 -0.00046 -0.00115 53 5PZ 0.00464 -0.00542 0.00383 -0.00465 -0.02167 54 6PX 0.00506 -0.01603 -0.00295 -0.00784 0.01403 55 6PY -0.00934 0.06526 0.02255 -0.01464 0.00962 56 6PZ 0.00239 0.00588 0.00003 -0.02419 -0.00144 57 7D 0 0.07709 0.00474 0.07183 0.28241 -0.22222 58 7D+1 -0.10080 -0.16479 0.00440 -0.16728 -0.06012 59 7D-1 0.12703 0.03112 -0.12919 0.03594 -0.30969 60 7D+2 -0.01466 0.07653 -0.02983 -0.15537 0.12237 61 7D-2 -0.05457 -0.03441 0.26929 0.02529 -0.18497 62 8D 0 0.02731 0.00141 0.02443 0.09432 -0.07356 63 8D+1 -0.03425 -0.05424 0.00058 -0.05588 -0.01889 64 8D-1 0.04413 0.01224 -0.04283 0.01311 -0.10386 65 8D+2 -0.00621 0.02481 -0.00926 -0.05181 0.04136 66 8D-2 -0.01740 -0.01431 0.09048 0.00972 -0.06043 67 4 Cu 1S 0.00013 0.00186 -0.00150 0.00119 -0.00040 68 2S -0.04154 -0.01094 -0.03722 -0.01831 -0.00199 69 3S -0.01739 0.06450 -0.03107 0.05857 -0.05021 70 4PX 0.00294 0.00247 0.00091 0.00234 0.00185 71 4PY -0.00106 -0.00053 0.00012 -0.00053 0.00342 72 4PZ 0.00186 0.00166 0.00060 0.00202 -0.00053 73 5PX 0.00496 0.01082 -0.00382 0.01838 -0.02009 74 5PY 0.01196 0.00312 0.00146 0.00153 -0.02515 75 5PZ -0.00745 0.01111 -0.00093 -0.00442 0.00426 76 6PX 0.00342 0.00211 -0.00324 0.00886 -0.01464 77 6PY -0.00222 -0.02705 -0.01887 -0.02238 -0.00854 78 6PZ 0.01450 0.03075 0.01113 0.01505 0.00778 79 7D 0 -0.08200 -0.20642 -0.07797 0.31179 -0.05549 80 7D+1 -0.05391 0.00467 -0.02866 -0.13800 0.03093 81 7D-1 0.32910 0.10651 0.14967 -0.16579 0.02446 82 7D+2 0.14589 -0.22753 0.10713 0.04769 0.12072 83 7D-2 0.14962 -0.08538 0.06368 0.08204 0.01530 84 8D 0 -0.02832 -0.07150 -0.02640 0.10580 -0.01858 85 8D+1 -0.01800 0.00313 -0.00922 -0.04782 0.01029 86 8D-1 0.11368 0.03672 0.05299 -0.05669 0.00718 87 8D+2 0.05105 -0.07831 0.03785 0.01822 0.03880 88 8D-2 0.05031 -0.02889 0.02138 0.02883 0.00459 89 5 Cu 1S 0.00038 0.00129 -0.00169 -0.00101 0.00007 90 2S 0.03006 -0.00366 -0.01843 0.03112 -0.01133 91 3S 0.03658 0.03130 -0.03841 -0.05826 0.03117 92 4PX 0.00008 -0.00026 0.00047 0.00045 -0.00165 93 4PY -0.00009 -0.00008 0.00064 0.00058 0.00257 94 4PZ 0.00144 -0.00164 0.00074 0.00390 0.00004 95 5PX -0.00863 -0.00706 -0.00891 -0.01010 0.01213 96 5PY -0.01081 0.00315 -0.00394 -0.00233 -0.01580 97 5PZ -0.00284 -0.00740 0.00643 0.01432 -0.01000 98 6PX 0.01216 -0.02844 -0.00268 0.01667 -0.00394 99 6PY -0.00445 -0.01766 -0.01094 0.03935 -0.00152 100 6PZ 0.00689 -0.01262 0.00449 0.02157 0.00014 101 7D 0 -0.07779 -0.06200 0.05755 0.11071 -0.08173 102 7D+1 0.14690 -0.16812 -0.08556 -0.09785 -0.06885 103 7D-1 0.20815 0.04471 -0.02750 0.05217 0.05764 104 7D+2 -0.01753 -0.31909 -0.06208 -0.19410 -0.06193 105 7D-2 0.19845 -0.18241 -0.06175 -0.07753 -0.01774 106 8D 0 -0.02724 -0.02081 0.02024 0.03673 -0.02637 107 8D+1 0.05125 -0.05641 -0.02862 -0.03175 -0.02371 108 8D-1 0.07224 0.01498 -0.00971 0.01838 0.02023 109 8D+2 -0.00663 -0.11073 -0.02097 -0.06681 -0.02221 110 8D-2 0.06988 -0.06251 -0.02225 -0.02659 -0.00651 111 6 Cu 1S -0.00038 0.00048 0.00188 0.00125 -0.00151 112 2S -0.01607 0.00269 -0.06925 -0.01876 -0.00001 113 3S -0.07922 0.01878 0.02759 0.01920 0.06533 114 4PX -0.00410 0.00065 0.00156 0.00169 -0.00284 115 4PY -0.00229 0.00008 -0.00505 -0.00069 -0.00001 116 4PZ -0.00188 -0.00053 0.00444 0.00258 -0.00119 117 5PX 0.01761 -0.01399 0.00287 -0.00625 0.01422 118 5PY 0.01589 0.00229 -0.00804 -0.01371 -0.01572 119 5PZ 0.00730 0.00778 0.00696 -0.01232 0.01644 120 6PX 0.01570 -0.04623 -0.00053 -0.01928 -0.00167 121 6PY 0.01528 0.00191 0.00406 -0.01796 -0.00476 122 6PZ 0.00007 0.00574 0.00223 -0.02099 0.00875 123 7D 0 0.08787 -0.10255 -0.03953 0.09321 0.09105 124 7D+1 -0.12402 -0.09830 -0.26761 0.25078 -0.07513 125 7D-1 -0.02800 -0.05103 0.06282 0.15951 0.10157 126 7D+2 -0.07210 0.21988 -0.15360 -0.02371 -0.09891 127 7D-2 0.04862 -0.15127 0.14025 0.13651 0.02397 128 8D 0 0.03110 -0.03513 -0.01284 0.03108 0.03049 129 8D+1 -0.04211 -0.03655 -0.09151 0.08481 -0.02377 130 8D-1 -0.01028 -0.01865 0.01891 0.05442 0.03305 131 8D+2 -0.02586 0.07523 -0.05431 -0.01047 -0.03219 132 8D-2 0.01657 -0.05050 0.04643 0.04780 0.00693 133 7 Cu 1S 0.00084 0.00108 -0.00282 0.00025 -0.00004 134 2S -0.01928 -0.00396 -0.00226 0.00430 -0.01061 135 3S 0.03272 0.05578 -0.18703 0.02136 -0.01039 136 4PX -0.00074 -0.00191 -0.00146 -0.00015 0.00099 137 4PY 0.00168 0.00238 0.00155 -0.00099 0.00105 138 4PZ -0.00366 0.00116 -0.00001 -0.00105 0.00064 139 5PX 0.01619 0.02216 -0.03370 0.00038 0.00540 140 5PY 0.00830 0.00801 -0.05927 0.00923 -0.00963 141 5PZ 0.01146 -0.01515 0.02199 -0.00216 -0.00431 142 6PX -0.00749 0.03156 -0.01688 0.00174 0.00598 143 6PY 0.00590 -0.01740 -0.02237 0.00608 -0.01010 144 6PZ -0.01757 -0.01865 0.00648 0.00949 -0.00797 145 7D 0 0.08431 0.18145 -0.16998 -0.26134 -0.06366 146 7D+1 -0.01797 0.08530 -0.25147 0.21415 0.45970 147 7D-1 0.46034 -0.02335 -0.10209 0.19336 -0.09528 148 7D+2 0.00901 0.35797 0.06091 0.08918 0.22028 149 7D-2 0.15296 0.03507 0.43011 0.04242 0.19169 150 8D 0 0.02910 0.06286 -0.05567 -0.08935 -0.02116 151 8D+1 -0.00741 0.03054 -0.08356 0.07230 0.15266 152 8D-1 0.15734 -0.01005 -0.03271 0.06371 -0.03188 153 8D+2 0.00224 0.12204 0.02172 0.02995 0.07428 154 8D-2 0.05388 0.01431 0.14247 0.01327 0.06422 155 8 Cu 1S -0.00120 -0.00009 0.00132 -0.00154 -0.00007 156 2S 0.04223 0.00985 -0.05259 0.03356 -0.01868 157 3S 0.02366 -0.00111 0.04152 -0.01587 -0.02847 158 4PX 0.00150 0.00104 -0.00239 0.00189 0.00059 159 4PY 0.00457 0.00057 -0.00362 0.00169 -0.00206 160 4PZ -0.00107 0.00107 -0.00352 0.00297 -0.00232 161 5PX 0.00555 -0.01342 -0.00641 -0.00405 0.00027 162 5PY -0.00608 0.00851 -0.00791 0.01231 0.01291 163 5PZ 0.02254 0.00376 -0.00318 -0.01119 0.01806 164 6PX -0.00243 -0.03134 -0.00707 0.00064 0.00842 165 6PY -0.01036 0.01024 0.00420 0.01568 0.00354 166 6PZ 0.02254 0.02746 -0.00375 -0.04016 0.01105 167 7D 0 0.25865 0.02399 -0.27352 -0.07850 0.03797 168 7D+1 0.00902 -0.26746 -0.15376 -0.08651 0.32985 169 7D-1 0.13097 0.21062 -0.05396 0.16524 -0.11476 170 7D+2 -0.08726 0.07740 -0.01700 0.01526 0.00012 171 7D-2 -0.02122 -0.02374 0.01530 0.06761 0.15369 172 8D 0 0.08849 0.00688 -0.09350 -0.02393 0.01174 173 8D+1 0.00048 -0.09239 -0.05178 -0.02894 0.11068 174 8D-1 0.04306 0.07154 -0.01612 0.05652 -0.03923 175 8D+2 -0.02936 0.02818 -0.00583 0.00649 0.00048 176 8D-2 -0.00854 -0.00679 0.00615 0.02172 0.05165 177 9 C 1S -0.00162 0.00352 -0.00097 0.00296 -0.00563 178 2S 0.00354 -0.00784 0.00188 -0.00576 0.01078 179 3S 0.00674 -0.01398 0.00511 -0.01227 0.03235 180 4PX -0.00134 0.00013 0.00522 0.00091 0.00787 181 4PY 0.00098 -0.00257 -0.00205 -0.00171 -0.00025 182 4PZ 0.00451 -0.00928 0.00423 -0.00860 0.01642 183 5PX -0.00008 0.00128 0.00325 0.00035 -0.00314 184 5PY 0.00106 -0.00296 -0.00273 0.00342 -0.00187 185 5PZ 0.00071 -0.00049 0.00353 0.00192 -0.00125 186 10 O 1S 0.00036 -0.00044 0.00003 -0.00122 0.00028 187 2S -0.00104 0.00121 -0.00052 0.00330 -0.00005 188 3S -0.00149 0.00230 0.00136 0.00666 -0.00541 189 4PX 0.00343 -0.00147 -0.00677 -0.00973 -0.01734 190 4PY -0.00255 -0.00012 0.00414 0.01504 0.01226 191 4PZ -0.00447 0.00938 -0.00241 0.00747 -0.01408 192 5PX 0.00212 -0.00251 -0.00458 -0.00466 -0.00944 193 5PY -0.00177 -0.00050 0.00401 0.00588 0.00715 194 5PZ -0.00200 0.00397 -0.00194 0.00273 -0.00881 61 62 63 64 65 O O O O O EIGENVALUES -- -0.25905 -0.25813 -0.25762 -0.25726 -0.25676 1 1 Cu 1S 0.00061 -0.00003 0.00046 -0.00098 -0.00155 2 2S -0.00755 -0.00016 -0.01252 0.00641 0.01123 3 3S 0.03946 0.00159 0.05086 -0.07166 -0.11707 4 4PX -0.00038 0.00189 0.00075 -0.00223 -0.00330 5 4PY -0.00327 0.00016 -0.00313 -0.00050 -0.00126 6 4PZ -0.00293 0.00038 0.00001 0.00047 0.00362 7 5PX 0.01043 -0.00615 0.00800 0.01426 0.03142 8 5PY 0.00874 -0.01162 0.02847 0.00037 0.00244 9 5PZ -0.00009 0.00278 -0.00158 -0.01738 -0.02872 10 6PX 0.01979 0.01754 0.02087 0.02280 0.02513 11 6PY -0.01023 0.01258 -0.02400 -0.01938 -0.04276 12 6PZ 0.00682 0.03676 0.00880 0.00766 -0.02705 13 7D 0 -0.01339 0.03885 0.03922 -0.12922 -0.04846 14 7D+1 -0.06684 -0.07797 -0.00230 0.03544 -0.08671 15 7D-1 -0.08051 0.08286 -0.05677 -0.01919 0.02003 16 7D+2 0.01147 -0.01088 -0.03447 -0.00159 -0.13562 17 7D-2 -0.04473 -0.02897 0.13637 0.00219 0.02104 18 8D 0 -0.00568 0.01187 0.01195 -0.03824 -0.01389 19 8D+1 -0.01974 -0.02431 -0.00010 0.01031 -0.02639 20 8D-1 -0.02357 0.02466 -0.01673 -0.00666 0.00656 21 8D+2 0.00366 -0.00326 -0.01118 -0.00007 -0.03951 22 8D-2 -0.01400 -0.00870 0.04033 0.00002 0.00615 23 2 Cu 1S -0.00079 0.00051 -0.00118 -0.00042 -0.00099 24 2S -0.01859 0.01403 -0.02800 0.00938 0.01541 25 3S -0.00159 0.03311 -0.06173 -0.01746 -0.03144 26 4PX -0.00319 -0.00354 0.01087 0.00089 -0.00211 27 4PY 0.00136 -0.00310 0.01192 -0.00120 -0.00462 28 4PZ 0.00344 0.01001 -0.00271 0.00176 0.00047 29 5PX 0.01758 0.01997 -0.06181 -0.00153 0.02346 30 5PY 0.01877 0.01840 -0.03641 -0.00470 0.00087 31 5PZ -0.02479 -0.05239 0.01460 -0.01462 -0.00652 32 6PX 0.00981 0.00754 -0.01290 -0.00690 -0.00046 33 6PY 0.00957 0.00691 -0.01600 0.00508 0.01535 34 6PZ -0.01577 -0.01188 0.00345 -0.00067 0.00238 35 7D 0 0.01559 -0.04200 -0.05416 0.01644 0.00823 36 7D+1 -0.03894 0.07520 -0.06132 -0.01900 -0.02528 37 7D-1 -0.02262 0.15526 0.02629 0.01771 -0.00008 38 7D+2 0.03103 0.03817 0.06144 0.02087 0.07284 39 7D-2 0.03327 0.03479 0.15962 0.01502 0.00675 40 8D 0 0.00428 -0.01106 -0.01537 0.00408 0.00476 41 8D+1 -0.00940 0.02123 -0.01722 -0.00397 -0.00625 42 8D-1 -0.00604 0.04467 0.00560 0.00466 -0.00019 43 8D+2 0.00980 0.01109 0.01618 0.00676 0.02132 44 8D-2 0.01095 0.00822 0.04910 0.00452 0.00228 45 3 Cu 1S 0.00027 0.00015 0.00013 -0.00030 -0.00096 46 2S -0.02005 0.00916 -0.04052 0.00975 0.02147 47 3S -0.09125 -0.04328 0.02006 0.01129 0.00846 48 4PX -0.00228 -0.00100 -0.00678 -0.00106 0.00197 49 4PY 0.00176 0.00105 0.00035 0.00066 0.00096 50 4PZ 0.00214 -0.00477 0.00115 -0.00305 0.00014 51 5PX 0.02539 0.01235 0.02381 0.00478 -0.00673 52 5PY -0.00303 0.00951 -0.02895 -0.00345 0.00052 53 5PZ -0.02006 0.01712 -0.00230 0.01289 -0.00097 54 6PX 0.00548 0.00534 0.00147 0.00783 -0.00774 55 6PY 0.00843 0.00866 -0.01263 -0.00242 0.00506 56 6PZ -0.01131 0.00411 -0.00135 0.01747 -0.00501 57 7D 0 0.12272 -0.36975 0.19988 -0.28176 0.15589 58 7D+1 -0.27845 0.08089 0.06213 0.21550 -0.04522 59 7D-1 0.17072 0.48417 0.07522 -0.05150 -0.01527 60 7D+2 -0.11136 -0.12062 0.51659 0.19701 -0.05241 61 7D-2 0.03427 0.06472 0.37061 0.01346 0.11745 62 8D 0 0.04171 -0.12203 0.06700 -0.09313 0.05210 63 8D+1 -0.09166 0.02716 0.02015 0.07160 -0.01478 64 8D-1 0.05533 0.16227 0.02520 -0.01796 -0.00524 65 8D+2 -0.03672 -0.04083 0.17251 0.06531 -0.01726 66 8D-2 0.01221 0.02268 0.12412 0.00462 0.03995 67 4 Cu 1S -0.00014 0.00084 -0.00080 -0.00022 -0.00013 68 2S -0.00800 0.00298 -0.00409 0.00359 0.01804 69 3S 0.02275 0.02613 -0.01624 -0.00208 0.07838 70 4PX -0.00093 -0.00031 0.00011 -0.00129 -0.00136 71 4PY 0.00135 0.00329 0.00444 -0.00243 0.00570 72 4PZ 0.00185 0.00001 -0.00146 0.00246 -0.00722 73 5PX 0.01389 0.00479 -0.00477 0.00018 0.02142 74 5PY -0.01009 -0.02191 -0.02631 0.01235 -0.03269 75 5PZ -0.01022 0.00791 0.00890 -0.00984 0.04971 76 6PX -0.00005 -0.00125 -0.00537 0.00563 0.00643 77 6PY 0.00975 -0.03585 -0.01210 0.00815 -0.00393 78 6PZ 0.00177 0.00362 0.00320 -0.00533 0.02713 79 7D 0 -0.12606 0.16914 0.04643 0.13875 -0.08085 80 7D+1 -0.11135 0.06791 0.05354 0.02260 -0.25148 81 7D-1 -0.00710 0.06601 -0.02854 -0.06273 0.12284 82 7D+2 -0.03445 0.05019 -0.08134 0.00175 -0.09792 83 7D-2 -0.08669 0.12335 0.05101 0.07162 -0.08745 84 8D 0 -0.04421 0.05654 0.01586 0.04693 -0.02612 85 8D+1 -0.03675 0.02398 0.01799 0.00801 -0.08187 86 8D-1 -0.00213 0.02129 -0.00974 -0.01985 0.03936 87 8D+2 -0.01173 0.01661 -0.02732 0.00011 -0.03196 88 8D-2 -0.03027 0.04065 0.01651 0.02344 -0.02833 89 5 Cu 1S -0.00024 -0.00013 -0.00137 0.00012 -0.00005 90 2S 0.00353 -0.00113 -0.00844 0.01949 0.01798 91 3S -0.03382 -0.00450 -0.04575 0.07555 0.07231 92 4PX 0.00160 -0.00077 0.00113 0.00626 0.00058 93 4PY 0.00515 -0.00314 0.00074 0.00556 0.00222 94 4PZ -0.00061 -0.00082 -0.00054 0.00521 0.00414 95 5PX -0.01717 0.00978 -0.00443 -0.03188 -0.00983 96 5PY -0.03625 0.01681 -0.00355 -0.03221 -0.01547 97 5PZ 0.00809 0.00466 0.01295 -0.04550 -0.03604 98 6PX -0.01484 0.00169 -0.00149 -0.01723 -0.00169 99 6PY -0.02273 0.02343 0.02369 -0.00387 0.00321 100 6PZ 0.00628 0.00032 0.00566 -0.01521 -0.01549 101 7D 0 0.10148 -0.01190 -0.01757 -0.23912 -0.21095 102 7D+1 -0.00157 -0.22066 -0.08324 -0.17147 0.07579 103 7D-1 -0.07820 0.10223 0.10954 0.05000 -0.06824 104 7D+2 0.05292 -0.03082 -0.10777 -0.04932 0.11196 105 7D-2 -0.00059 -0.06920 0.04538 -0.17550 -0.04329 106 8D 0 0.03319 -0.00438 -0.00689 -0.07808 -0.06874 107 8D+1 0.00042 -0.07448 -0.02789 -0.05651 0.02628 108 8D-1 -0.02502 0.03408 0.03620 0.01683 -0.02210 109 8D+2 0.01656 -0.01078 -0.03559 -0.01596 0.03678 110 8D-2 0.00060 -0.02316 0.01478 -0.05633 -0.01423 111 6 Cu 1S -0.00014 0.00018 -0.00061 0.00001 0.00014 112 2S -0.00728 -0.00557 -0.01945 0.01069 -0.00036 113 3S -0.02307 0.02178 0.01077 0.02400 0.00222 114 4PX 0.00177 -0.00184 0.00253 0.00110 0.00146 115 4PY -0.00145 -0.00068 -0.00083 0.00247 -0.00163 116 4PZ -0.00072 0.00034 0.00170 0.00030 0.00070 117 5PX -0.00986 0.00749 -0.02313 -0.00176 -0.01619 118 5PY 0.01126 -0.00545 -0.00071 -0.01257 0.01014 119 5PZ -0.00203 -0.00023 -0.00717 -0.00214 -0.00653 120 6PX 0.00273 -0.01819 -0.00944 0.00103 -0.00888 121 6PY 0.00733 -0.01157 -0.00274 -0.00484 0.00761 122 6PZ -0.00051 -0.01659 -0.01529 0.00064 0.00417 123 7D 0 0.13415 0.16216 0.25212 -0.10651 -0.08266 124 7D+1 0.18085 -0.03797 0.00592 0.06541 -0.20588 125 7D-1 -0.02401 0.02501 -0.11196 0.04338 -0.11546 126 7D+2 -0.08401 -0.11666 -0.12625 0.06737 -0.26119 127 7D-2 0.11525 0.08996 0.11387 -0.01511 -0.17160 128 8D 0 0.04574 0.05364 0.08528 -0.03616 -0.02711 129 8D+1 0.06007 -0.01227 0.00176 0.02015 -0.06988 130 8D-1 -0.00780 0.00747 -0.03700 0.01433 -0.03828 131 8D+2 -0.02813 -0.03894 -0.04400 0.02230 -0.08806 132 8D-2 0.03920 0.02996 0.03897 -0.00593 -0.05666 133 7 Cu 1S -0.00001 -0.00057 0.00094 0.00053 0.00093 134 2S -0.00918 -0.01965 0.03113 0.01865 0.02775 135 3S -0.00670 -0.02091 0.02643 0.00460 -0.00344 136 4PX -0.00002 0.00043 -0.00252 -0.00219 -0.00370 137 4PY 0.00096 0.00193 -0.00247 -0.00019 0.00049 138 4PZ -0.00106 -0.00141 0.00020 0.00141 0.00286 139 5PX 0.00527 0.01019 0.00744 0.00287 0.02311 140 5PY -0.01013 -0.01461 0.01405 -0.00549 -0.01695 141 5PZ -0.00791 0.01218 0.00891 -0.02059 -0.01071 142 6PX 0.00532 0.01653 0.01030 -0.00049 0.02356 143 6PY -0.00997 -0.01137 0.01438 -0.00175 -0.01008 144 6PZ -0.01344 0.02196 0.01748 -0.02189 -0.00601 145 7D 0 0.54783 -0.02773 0.06065 0.19982 -0.10754 146 7D+1 0.11178 0.16847 0.00079 -0.00161 0.41004 147 7D-1 -0.06395 -0.24661 -0.03044 0.37171 -0.05573 148 7D+2 -0.11608 -0.00470 0.10082 -0.25977 -0.22292 149 7D-2 0.24167 0.05047 -0.21177 0.09635 -0.17993 150 8D 0 0.18290 -0.01065 0.02035 0.06586 -0.03488 151 8D+1 0.03613 0.05565 0.00220 -0.00051 0.13443 152 8D-1 -0.02199 -0.08080 -0.00923 0.12141 -0.01718 153 8D+2 -0.03796 -0.00009 0.03338 -0.08500 -0.07240 154 8D-2 0.08033 0.01757 -0.06991 0.03025 -0.06014 155 8 Cu 1S -0.00134 -0.00012 -0.00080 0.00009 -0.00001 156 2S 0.00274 0.01370 -0.00987 0.00021 0.01022 157 3S 0.08083 -0.00929 0.00090 -0.00373 0.02137 158 4PX -0.00066 0.00123 0.00036 0.00006 0.00057 159 4PY 0.00027 0.00009 0.00001 -0.00240 0.00069 160 4PZ 0.00311 0.00232 -0.00253 -0.00066 -0.00176 161 5PX -0.00655 -0.00109 -0.00505 -0.00370 -0.00241 162 5PY -0.01932 0.00337 -0.00040 0.01261 -0.00311 163 5PZ -0.01865 -0.01902 0.01685 0.00971 0.00953 164 6PX -0.00450 -0.01074 0.00439 -0.00458 -0.00746 165 6PY -0.01204 0.00934 0.00401 0.00779 0.00502 166 6PZ 0.00776 -0.02364 -0.01066 -0.00064 -0.00226 167 7D 0 -0.19765 0.09488 0.02705 -0.34251 -0.15228 168 7D+1 0.15844 -0.14556 0.10894 0.02317 -0.11711 169 7D-1 -0.10206 0.01003 -0.00527 0.15645 0.13767 170 7D+2 0.07135 -0.08438 0.03634 -0.03010 -0.15216 171 7D-2 -0.07000 -0.11700 0.08170 0.02735 -0.05059 172 8D 0 -0.06452 0.03307 0.00794 -0.11429 -0.05237 173 8D+1 0.05303 -0.04930 0.03709 0.00881 -0.03963 174 8D-1 -0.03272 0.00409 -0.00228 0.05111 0.04616 175 8D+2 0.02364 -0.02739 0.01218 -0.00997 -0.05018 176 8D-2 -0.02292 -0.03941 0.02672 0.00934 -0.01687 177 9 C 1S -0.00609 -0.00023 -0.01045 -0.00049 -0.00065 178 2S 0.01137 -0.00022 0.02081 0.00089 0.00125 179 3S 0.03450 0.00144 0.05475 0.00200 0.00237 180 4PX 0.00656 0.00316 0.00044 0.00191 0.00739 181 4PY 0.00108 0.00595 -0.00327 0.00016 -0.00039 182 4PZ 0.01691 -0.00303 0.03268 0.00135 0.00201 183 5PX 0.00063 -0.00224 0.00691 0.00267 0.00271 184 5PY 0.00147 0.00285 -0.00351 -0.00186 -0.00510 185 5PZ 0.00891 0.00152 0.00355 0.00069 -0.00055 186 10 O 1S 0.00071 0.00081 0.00137 0.00033 0.00024 187 2S -0.00220 -0.00240 -0.00343 -0.00091 -0.00047 188 3S -0.00237 -0.00282 -0.00900 -0.00138 -0.00192 189 4PX -0.01227 0.00065 0.00446 -0.00035 -0.01015 190 4PY 0.00461 -0.02247 0.01844 -0.00333 -0.00080 191 4PZ -0.01395 0.00403 -0.03404 -0.00119 -0.00061 192 5PX -0.00644 0.00038 0.00093 -0.00028 -0.00574 193 5PY 0.00238 -0.01308 0.01211 -0.00165 0.00011 194 5PZ -0.00648 0.00420 -0.01789 -0.00080 -0.00140 66 67 68 69 70 O O O O O EIGENVALUES -- -0.25641 -0.25602 -0.25534 -0.25310 -0.25296 1 1 Cu 1S -0.00273 0.00280 -0.00142 -0.00190 0.00034 2 2S 0.03164 -0.03545 0.01719 0.01012 0.00368 3 3S -0.22785 0.24301 -0.12852 -0.17100 -0.02152 4 4PX 0.00317 -0.00081 -0.00194 0.00089 -0.00370 5 4PY 0.00030 0.00035 0.00197 -0.00001 -0.00601 6 4PZ 0.00022 0.00212 0.00128 0.00044 0.00116 7 5PX -0.04240 0.00467 0.02212 -0.00480 0.00411 8 5PY -0.03070 0.03358 -0.03932 0.02177 0.02400 9 5PZ -0.01729 -0.03740 -0.01490 -0.00648 -0.00001 10 6PX -0.08746 0.06749 -0.00265 -0.07309 0.03699 11 6PY -0.05432 0.08195 -0.02427 0.13442 -0.01779 12 6PZ 0.05217 -0.05093 0.01440 0.10774 -0.02168 13 7D 0 0.00880 -0.02525 0.08532 0.22493 0.09484 14 7D+1 0.03663 0.03925 0.07284 0.14890 0.00965 15 7D-1 0.04295 -0.02907 0.01524 -0.05095 0.00811 16 7D+2 0.03773 0.01881 0.00392 0.00079 0.12535 17 7D-2 0.00594 0.04830 0.02359 0.22503 -0.06153 18 8D 0 0.00303 -0.00687 0.02572 0.06827 0.02895 19 8D+1 0.01060 0.01173 0.02258 0.04546 0.00256 20 8D-1 0.01247 -0.00972 0.00482 -0.01541 0.00212 21 8D+2 0.01049 0.00548 0.00054 0.00047 0.03858 22 8D-2 0.00134 0.01455 0.00713 0.06888 -0.01873 23 2 Cu 1S -0.00016 0.00079 -0.00053 0.00218 0.00002 24 2S 0.00248 -0.00015 0.00607 0.00844 0.00153 25 3S -0.03993 0.06442 0.02451 0.16110 0.02443 26 4PX 0.00658 -0.00334 0.00088 -0.00251 -0.00745 27 4PY 0.00384 -0.00164 -0.00108 -0.00330 -0.00488 28 4PZ -0.00048 0.00504 -0.00049 0.00102 0.00421 29 5PX -0.03518 0.02019 0.00568 -0.00722 0.02380 30 5PY -0.03302 0.03125 0.00256 0.04187 0.04363 31 5PZ 0.01148 -0.02313 -0.00166 0.00496 -0.01490 32 6PX -0.00009 0.00147 -0.01157 -0.00969 0.01085 33 6PY 0.01500 -0.02093 0.00988 -0.00155 0.00142 34 6PZ 0.00038 -0.00033 0.00727 -0.00143 -0.00376 35 7D 0 -0.10333 0.00826 0.00356 0.03409 0.01126 36 7D+1 0.02340 0.05356 0.00439 0.01132 -0.07194 37 7D-1 0.01881 0.10398 0.00383 0.04514 0.01931 38 7D+2 -0.05586 0.10168 -0.00180 -0.00976 0.11689 39 7D-2 0.08830 -0.03742 -0.02679 -0.12323 0.01092 40 8D 0 -0.02919 0.00527 0.00042 0.00941 0.00492 41 8D+1 0.00508 0.01401 0.00168 0.00229 -0.02015 42 8D-1 0.00476 0.03192 0.00088 0.01623 0.00681 43 8D+2 -0.01951 0.03023 -0.00180 -0.00133 0.03565 44 8D-2 0.02719 -0.01271 -0.00721 -0.04117 0.00185 45 3 Cu 1S 0.00126 -0.00098 0.00070 0.00065 -0.00113 46 2S 0.03740 -0.04831 0.00112 -0.01618 0.03322 47 3S 0.16771 -0.17650 -0.04625 -0.00902 -0.01398 48 4PX 0.00356 -0.00683 -0.00100 -0.00278 0.00240 49 4PY 0.00309 -0.00376 -0.00030 -0.00561 -0.00261 50 4PZ -0.00420 0.00151 0.00180 0.00255 -0.00100 51 5PX -0.03278 0.04450 0.01897 0.00821 -0.00729 52 5PY -0.03073 0.03189 0.00187 0.03124 0.02919 53 5PZ 0.02509 -0.01713 -0.01785 -0.00775 0.00098 54 6PX -0.02637 0.02418 0.00624 0.01086 -0.00672 55 6PY -0.02055 0.02181 -0.00750 0.00741 0.02624 56 6PZ 0.00734 -0.01735 -0.01108 -0.01231 -0.00057 57 7D 0 0.16327 -0.29206 -0.03668 -0.15379 0.16894 58 7D+1 0.26197 -0.24512 -0.21707 -0.25679 0.16306 59 7D-1 0.31765 0.15950 0.03091 -0.19769 -0.06186 60 7D+2 0.12137 -0.05312 -0.02358 -0.12085 0.02184 61 7D-2 -0.05495 0.33591 -0.04077 0.14102 0.26278 62 8D 0 0.05454 -0.09727 -0.01218 -0.05067 0.05400 63 8D+1 0.08686 -0.08126 -0.07064 -0.08568 0.05313 64 8D-1 0.10495 0.05204 0.00946 -0.06531 -0.02010 65 8D+2 0.04110 -0.01843 -0.00790 -0.03954 0.00657 66 8D-2 -0.01881 0.11123 -0.01261 0.04784 0.08541 67 4 Cu 1S -0.00162 0.00066 0.00027 0.00006 0.00029 68 2S 0.02821 -0.04886 0.02508 0.02767 0.00185 69 3S -0.04407 -0.07000 0.04459 0.04547 0.05989 70 4PX -0.00102 0.00610 -0.00202 -0.00452 -0.00093 71 4PY -0.00216 -0.00174 -0.00362 0.00302 -0.00272 72 4PZ -0.00007 0.00096 -0.00207 0.00113 0.00320 73 5PX -0.01572 -0.03365 0.01115 0.02602 0.01350 74 5PY 0.00685 0.02596 0.00827 -0.01252 0.00604 75 5PZ -0.00838 -0.01648 0.02011 -0.01046 -0.00661 76 6PX 0.00722 -0.02055 0.00537 0.02940 0.01027 77 6PY -0.00393 -0.01177 0.01057 -0.02039 -0.00454 78 6PZ 0.00643 0.01245 0.00839 -0.02359 0.00939 79 7D 0 -0.10787 -0.28022 -0.20211 0.33317 0.04656 80 7D+1 0.02719 0.10446 -0.17580 0.08466 -0.04925 81 7D-1 -0.02560 -0.16647 0.13385 0.11525 0.20258 82 7D+2 0.01466 0.04640 -0.03159 -0.12413 -0.00729 83 7D-2 -0.07909 -0.12546 -0.14704 0.16584 0.07515 84 8D 0 -0.03536 -0.09171 -0.06418 0.10855 0.01524 85 8D+1 0.00733 0.03375 -0.05712 0.02678 -0.01558 86 8D-1 -0.00736 -0.05490 0.04333 0.03802 0.06488 87 8D+2 0.00399 0.01561 -0.00985 -0.04112 -0.00277 88 8D-2 -0.02509 -0.04009 -0.04855 0.05468 0.02369 89 5 Cu 1S -0.00072 0.00165 0.00004 -0.00064 0.00019 90 2S 0.05252 -0.03353 0.03137 0.05441 0.01188 91 3S 0.05428 0.02817 0.03765 0.03603 0.09469 92 4PX -0.00333 0.00002 0.00065 -0.00370 -0.00209 93 4PY 0.00096 0.00239 -0.00499 0.00034 -0.00212 94 4PZ 0.00604 -0.00192 0.00332 0.00716 0.00053 95 5PX 0.00940 0.00541 -0.01329 0.02222 0.00645 96 5PY -0.02121 -0.00415 0.01470 -0.00316 0.00530 97 5PZ -0.03433 -0.00831 -0.01956 -0.02819 -0.01874 98 6PX 0.02684 0.00688 -0.00975 0.02330 -0.00900 99 6PY 0.01261 -0.00244 0.01359 -0.01801 -0.00289 100 6PZ -0.01022 0.01247 -0.01075 -0.02670 -0.02022 101 7D 0 -0.15738 0.01580 -0.15680 -0.25034 -0.11617 102 7D+1 0.20524 0.11942 -0.27484 0.26667 -0.07960 103 7D-1 -0.18252 -0.09204 0.11224 -0.14122 -0.18141 104 7D+2 0.17352 0.05951 -0.06039 0.09341 0.09727 105 7D-2 -0.08704 0.04174 -0.19250 -0.16327 -0.24173 106 8D 0 -0.05200 0.00672 -0.05134 -0.08485 -0.03776 107 8D+1 0.06713 0.03937 -0.08800 0.08629 -0.02508 108 8D-1 -0.05905 -0.02924 0.03700 -0.04638 -0.05798 109 8D+2 0.05606 0.01938 -0.01845 0.03039 0.03101 110 8D-2 -0.02952 0.01410 -0.06283 -0.05329 -0.07783 111 6 Cu 1S 0.00041 -0.00002 0.00002 0.00021 -0.00045 112 2S 0.03819 -0.06036 0.03510 0.01334 0.01363 113 3S 0.08189 -0.11718 0.06874 -0.02285 -0.01887 114 4PX 0.00083 0.00199 -0.00092 0.00001 -0.00001 115 4PY 0.00323 -0.00498 0.00285 0.00090 0.00159 116 4PZ -0.00307 0.00241 -0.00312 0.00069 -0.00230 117 5PX -0.00554 -0.01617 0.01336 0.00577 0.00337 118 5PY -0.01967 0.03156 -0.01820 0.00261 0.00732 119 5PZ 0.01541 -0.02107 0.02253 -0.00973 0.00843 120 6PX -0.00801 -0.03212 0.01272 0.00936 -0.01497 121 6PY -0.01470 0.00383 -0.01240 -0.01606 0.00603 122 6PZ -0.00052 -0.01472 0.00213 -0.01326 0.00212 123 7D 0 0.02622 -0.11088 0.20199 0.13892 -0.13801 124 7D+1 0.00422 0.16583 -0.06477 0.00671 0.23137 125 7D-1 0.13247 -0.22362 0.11182 -0.04256 -0.01715 126 7D+2 0.09958 0.10089 0.09830 -0.00848 0.18760 127 7D-2 -0.02040 0.00981 0.09828 0.06765 -0.03674 128 8D 0 0.00880 -0.03686 0.06812 0.04606 -0.04415 129 8D+1 0.00076 0.05519 -0.02046 0.00206 0.07760 130 8D-1 0.04425 -0.07380 0.03683 -0.01328 -0.00472 131 8D+2 0.03239 0.03330 0.03295 -0.00264 0.06181 132 8D-2 -0.00666 0.00436 0.03283 0.02282 -0.01107 133 7 Cu 1S 0.00063 -0.00074 0.00013 0.00038 -0.00028 134 2S 0.02550 -0.02275 0.00046 0.02816 -0.05810 135 3S -0.03045 0.04329 -0.03126 0.02386 -0.07258 136 4PX 0.00289 0.00177 -0.00283 0.00075 0.00267 137 4PY -0.00268 0.00135 0.00358 -0.00559 0.00809 138 4PZ 0.00316 0.00373 0.00155 -0.00161 -0.00107 139 5PX -0.02612 -0.00496 0.01098 -0.00500 -0.00391 140 5PY -0.00081 0.01057 -0.02466 0.02076 -0.03873 141 5PZ -0.01709 -0.02844 -0.00563 0.00607 -0.00452 142 6PX -0.00079 -0.00832 0.00371 -0.00381 -0.00506 143 6PY 0.00354 0.00123 -0.00751 0.00899 -0.01559 144 6PZ -0.00543 -0.00166 -0.00304 -0.00304 0.00071 145 7D 0 -0.16578 -0.23743 -0.25979 0.08424 -0.01029 146 7D+1 0.12044 0.08720 -0.13708 -0.04055 0.09125 147 7D-1 0.12392 0.21586 0.08011 0.00969 -0.09956 148 7D+2 0.29321 0.05275 -0.27573 0.15866 -0.18042 149 7D-2 0.16750 0.00564 -0.14573 -0.06632 0.26365 150 8D 0 -0.05414 -0.07826 -0.08447 0.02716 -0.00439 151 8D+1 0.03975 0.02862 -0.04467 -0.01369 0.02842 152 8D-1 0.04020 0.06953 0.02598 0.00375 -0.03374 153 8D+2 0.09685 0.01661 -0.08947 0.05182 -0.05885 154 8D-2 0.05385 0.00211 -0.04723 -0.02301 0.08711 155 8 Cu 1S -0.00001 -0.00042 -0.00011 -0.00038 -0.00060 156 2S 0.06403 -0.04523 0.04220 0.03323 0.01068 157 3S 0.11189 -0.09076 0.07123 -0.02838 -0.04509 158 4PX 0.00167 -0.00389 0.00171 0.00322 -0.00033 159 4PY 0.00569 -0.00389 0.00495 0.00307 0.00218 160 4PZ 0.00303 -0.00064 0.00226 -0.00026 0.00080 161 5PX -0.01200 0.01986 -0.00764 -0.00414 0.01046 162 5PY -0.03351 0.02158 -0.02710 -0.00290 0.00732 163 5PZ -0.02699 0.00155 -0.02311 -0.00473 -0.00461 164 6PX 0.00466 0.00694 0.00894 0.00078 0.00411 165 6PY -0.00660 0.01159 -0.01831 -0.01330 0.00500 166 6PZ -0.03895 -0.00306 -0.01198 -0.00578 0.01587 167 7D 0 -0.19133 -0.02713 0.01371 -0.05178 0.40166 168 7D+1 0.06351 0.05874 0.13500 -0.04423 0.05779 169 7D-1 -0.15927 0.02409 -0.22036 -0.07132 -0.00124 170 7D+2 0.12440 -0.03229 0.29085 0.04631 -0.00066 171 7D-2 -0.22606 0.16740 -0.06897 -0.12088 0.12754 172 8D 0 -0.06291 -0.00769 0.00527 -0.01679 0.13240 173 8D+1 0.02088 0.01958 0.04471 -0.01474 0.01953 174 8D-1 -0.05194 0.00816 -0.07278 -0.02541 -0.00103 175 8D+2 0.04153 -0.01056 0.09639 0.01565 -0.00029 176 8D-2 -0.07521 0.05567 -0.02300 -0.04076 0.04119 177 9 C 1S 0.00206 -0.00295 0.00247 0.00470 -0.00605 178 2S -0.00401 0.00546 -0.00489 -0.01065 0.01064 179 3S -0.00911 0.01363 -0.01316 -0.01678 0.03890 180 4PX -0.01352 0.01302 -0.00131 0.00108 0.01753 181 4PY -0.00128 0.00499 -0.00009 0.00624 0.00435 182 4PZ -0.00468 0.00494 -0.00713 -0.01792 0.01403 183 5PX 0.00049 -0.00007 -0.00088 -0.00179 0.00113 184 5PY -0.00777 0.01064 -0.00072 0.01217 0.00403 185 5PZ -0.00391 0.00389 -0.00258 -0.00486 0.00299 186 10 O 1S -0.00012 0.00067 -0.00020 -0.00061 0.00089 187 2S 0.00073 -0.00241 0.00080 0.00148 -0.00229 188 3S -0.00161 -0.00054 0.00023 0.00341 -0.00550 189 4PX 0.02203 -0.01513 0.00293 -0.00164 -0.02674 190 4PY 0.00022 -0.01052 -0.00296 -0.01612 -0.00365 191 4PZ 0.00076 -0.00229 0.00629 0.01764 -0.00969 192 5PX 0.01072 -0.00757 0.00224 -0.00032 -0.01439 193 5PY 0.00040 -0.00612 -0.00218 -0.01059 -0.00154 194 5PZ -0.00126 0.00220 0.00291 0.01024 -0.00463 71 72 73 74 75 O O O O O EIGENVALUES -- -0.25282 -0.25268 -0.24987 -0.24912 -0.24841 1 1 Cu 1S -0.00122 -0.00003 -0.00022 0.00208 -0.00122 2 2S 0.00866 0.00281 -0.00126 -0.00269 0.00710 3 3S -0.10726 -0.01970 -0.01580 0.14843 -0.09624 4 4PX -0.00219 -0.00165 -0.00082 0.00374 0.00454 5 4PY 0.00147 -0.00140 -0.00326 0.00577 0.00169 6 4PZ -0.00371 -0.00092 0.00448 -0.00132 -0.00207 7 5PX 0.02291 0.00839 -0.00073 0.00011 -0.01771 8 5PY -0.00344 0.00066 0.01441 -0.02655 0.01308 9 5PZ 0.03663 0.00704 -0.01410 -0.00308 0.00832 10 6PX -0.11399 -0.03065 0.03397 -0.08049 0.01005 11 6PY 0.03987 -0.00393 0.02882 -0.09115 -0.00150 12 6PZ -0.09051 -0.05978 -0.00673 0.05520 -0.00537 13 7D 0 -0.14936 -0.04383 -0.08112 0.06738 -0.01971 14 7D+1 0.19216 0.07688 0.03805 0.16344 -0.15882 15 7D-1 -0.22595 -0.06498 0.12390 0.15982 -0.04136 16 7D+2 0.11723 0.06081 0.05801 -0.03714 0.17753 17 7D-2 -0.04723 -0.05065 0.12212 -0.19715 0.09722 18 8D 0 -0.04492 -0.01371 -0.02455 0.02082 -0.00585 19 8D+1 0.05820 0.02355 0.01140 0.04993 -0.04844 20 8D-1 -0.06941 -0.01935 0.03818 0.04936 -0.01294 21 8D+2 0.03555 0.01850 0.01760 -0.01136 0.05440 22 8D-2 -0.01458 -0.01529 0.03777 -0.06107 0.03027 23 2 Cu 1S 0.00061 -0.00022 0.00027 -0.00092 0.00081 24 2S 0.00814 -0.00360 0.00563 -0.02512 0.01477 25 3S 0.05164 0.00698 0.02303 -0.07134 0.03497 26 4PX 0.00061 -0.00167 -0.00273 0.00654 -0.00220 27 4PY -0.00160 -0.00055 -0.00245 0.00838 -0.00323 28 4PZ 0.00130 -0.00085 0.00203 -0.00425 0.00187 29 5PX -0.00668 0.00460 0.00969 -0.01951 0.00409 30 5PY 0.01157 0.01035 0.01385 -0.03728 0.02031 31 5PZ -0.00042 0.00182 -0.00505 0.01157 -0.00288 32 6PX 0.00594 0.00110 -0.00098 0.01215 -0.00128 33 6PY 0.00257 0.00067 -0.00015 -0.00614 0.00843 34 6PZ 0.01832 0.00035 -0.00060 -0.00933 0.00141 35 7D 0 -0.04686 0.01280 0.01868 -0.01735 -0.01309 36 7D+1 0.04747 -0.02681 -0.01296 -0.01921 0.03015 37 7D-1 0.03272 -0.01758 0.03012 -0.06634 0.03651 38 7D+2 0.01329 0.01738 0.02676 -0.01937 -0.05436 39 7D-2 -0.03757 -0.00082 -0.02198 0.15640 -0.09754 40 8D 0 -0.01351 0.00387 0.00616 -0.00575 -0.00476 41 8D+1 0.01308 -0.00742 -0.00375 -0.00564 0.00774 42 8D-1 0.01049 -0.00605 0.00946 -0.02159 0.01144 43 8D+2 0.00396 0.00524 0.00847 -0.00733 -0.01601 44 8D-2 -0.01265 -0.00081 -0.00767 0.04958 -0.03002 45 3 Cu 1S 0.00036 -0.00007 -0.00042 0.00027 0.00043 46 2S 0.00107 0.00276 0.01404 -0.04390 0.01888 47 3S 0.01602 -0.01250 -0.01915 0.03097 0.01960 48 4PX -0.00096 -0.00277 0.00027 -0.00606 0.00547 49 4PY -0.00133 -0.00051 -0.00208 0.00629 -0.00072 50 4PZ -0.00095 -0.00359 -0.00204 0.00310 -0.00360 51 5PX 0.00108 0.01907 -0.00074 0.01827 -0.02076 52 5PY 0.00737 0.00452 0.01183 -0.02903 0.01096 53 5PZ 0.00415 0.02084 0.00204 -0.01051 0.01427 54 6PX 0.00914 0.01758 0.00230 -0.00034 -0.01479 55 6PY -0.00134 0.00267 0.00940 -0.01703 0.00601 56 6PZ 0.01051 0.02640 -0.00052 -0.00198 0.00998 57 7D 0 -0.16911 -0.21810 -0.04590 -0.00972 0.02246 58 7D+1 0.00609 0.14070 0.07109 -0.20526 0.25567 59 7D-1 0.17940 -0.17764 -0.06934 0.13581 -0.01371 60 7D+2 0.01818 0.16980 -0.00322 0.24285 -0.22360 61 7D-2 0.14020 -0.04930 0.08596 -0.21984 -0.03812 62 8D 0 -0.05676 -0.06909 -0.01613 -0.00237 0.00699 63 8D+1 0.00256 0.04442 0.02366 -0.06775 0.08462 64 8D-1 0.05771 -0.05678 -0.02384 0.04537 -0.00440 65 8D+2 0.00677 0.05437 -0.00124 0.08204 -0.07534 66 8D-2 0.04585 -0.01523 0.02804 -0.07433 -0.01213 67 4 Cu 1S -0.00086 -0.00048 0.00011 0.00018 0.00084 68 2S 0.05799 0.01838 0.01748 0.01580 0.02966 69 3S 0.02441 0.03046 0.08035 0.07132 0.08200 70 4PX -0.00808 -0.00207 -0.00086 -0.00632 -0.00243 71 4PY -0.00199 -0.00288 0.00196 -0.00399 -0.00093 72 4PZ -0.00249 -0.00239 -0.00052 0.00021 -0.00534 73 5PX 0.03440 0.01169 0.01107 0.03447 0.01615 74 5PY 0.00180 0.01373 -0.00953 0.02647 0.01325 75 5PZ 0.01188 0.01683 0.00750 -0.00430 0.01643 76 6PX 0.02434 0.00473 0.01428 0.01741 0.01275 77 6PY -0.00127 0.01544 -0.01756 0.02777 0.00733 78 6PZ 0.01089 0.02311 0.01084 -0.01599 0.01256 79 7D 0 0.16865 -0.13301 0.10441 0.21962 0.05954 80 7D+1 -0.26255 -0.28574 -0.11279 -0.09265 -0.22618 81 7D-1 0.20786 0.09893 0.33240 0.04296 0.05915 82 7D+2 -0.20792 -0.01014 0.05546 -0.14357 0.08055 83 7D-2 -0.07509 -0.16495 0.09001 -0.14757 -0.18092 84 8D 0 0.05531 -0.04297 0.03435 0.07180 0.01887 85 8D+1 -0.08854 -0.09327 -0.03656 -0.02959 -0.07393 86 8D-1 0.06795 0.03236 0.10687 0.01397 0.01991 87 8D+2 -0.06991 -0.00474 0.01747 -0.04720 0.02590 88 8D-2 -0.02471 -0.05316 0.02897 -0.04900 -0.05960 89 5 Cu 1S 0.00054 0.00038 -0.00029 0.00013 0.00093 90 2S -0.01484 -0.00852 -0.03463 0.00568 0.02389 91 3S 0.01940 -0.00066 -0.11155 0.03221 0.06958 92 4PX -0.00008 -0.00275 0.00067 -0.00385 0.00409 93 4PY 0.00342 0.00109 0.00034 -0.00543 -0.00276 94 4PZ -0.00248 -0.00269 -0.00524 0.00495 0.00444 95 5PX 0.00474 0.01201 -0.00782 0.02317 -0.00878 96 5PY -0.00975 -0.01233 -0.00852 0.03386 0.02126 97 5PZ 0.00894 0.01181 0.02829 -0.02126 -0.01960 98 6PX 0.01980 0.01465 -0.01173 0.02655 -0.00338 99 6PY -0.00946 -0.01548 -0.00690 0.04089 0.01073 100 6PZ 0.00665 0.00783 0.01912 0.00167 -0.01287 101 7D 0 0.17825 0.14639 0.15574 -0.15821 -0.09285 102 7D+1 0.12930 0.18051 -0.06516 0.19933 -0.08730 103 7D-1 -0.06709 -0.17295 0.06577 0.23396 0.19916 104 7D+2 -0.00158 -0.04370 -0.17525 0.02232 0.24255 105 7D-2 0.13082 0.04570 0.28530 0.00944 -0.04498 106 8D 0 0.05990 0.04873 0.05098 -0.05130 -0.03041 107 8D+1 0.04229 0.05862 -0.02192 0.06529 -0.02893 108 8D-1 -0.02271 -0.05510 0.02031 0.07630 0.06512 109 8D+2 -0.00055 -0.01357 -0.05695 0.00722 0.07840 110 8D-2 0.04248 0.01512 0.09278 0.00198 -0.01602 111 6 Cu 1S -0.00066 -0.00040 -0.00025 -0.00106 0.00017 112 2S 0.04305 0.01690 -0.00854 -0.03367 -0.02105 113 3S 0.01274 -0.02427 -0.06985 -0.08620 -0.06396 114 4PX 0.00234 -0.00109 0.00001 0.00220 -0.00299 115 4PY 0.00434 0.00459 -0.00238 -0.00409 -0.00190 116 4PZ -0.00477 0.00282 -0.00093 0.00366 0.00695 117 5PX 0.00085 0.01210 -0.00085 0.00715 0.01977 118 5PY -0.01604 -0.01590 0.01904 0.02904 0.01386 119 5PZ 0.02551 -0.02222 -0.00371 -0.01685 -0.02809 120 6PX 0.00619 0.01451 -0.01990 0.02378 0.00485 121 6PY -0.00401 -0.01274 0.01566 0.02341 0.00574 122 6PZ 0.02346 -0.01939 -0.00960 -0.00960 -0.01364 123 7D 0 -0.11761 0.39401 -0.23428 -0.15383 0.09311 124 7D+1 -0.21753 0.14565 0.25277 0.06981 0.01376 125 7D-1 0.32099 -0.00936 -0.22156 -0.22115 -0.32216 126 7D+2 0.00003 0.13409 0.13171 0.02472 0.04548 127 7D-2 -0.08192 0.22646 -0.04943 0.08709 0.16614 128 8D 0 -0.03865 0.12722 -0.07612 -0.05128 0.03043 129 8D+1 -0.07159 0.04681 0.08228 0.02305 0.00415 130 8D-1 0.10738 -0.00207 -0.07273 -0.07304 -0.10631 131 8D+2 0.00074 0.04469 0.04224 0.00883 0.01451 132 8D-2 -0.02595 0.07326 -0.01633 0.02829 0.05469 133 7 Cu 1S 0.00025 0.00001 0.00021 -0.00059 -0.00033 134 2S 0.01937 -0.01296 -0.01382 -0.00203 0.03068 135 3S 0.00796 -0.01815 0.01359 -0.08297 0.01855 136 4PX 0.00054 0.00072 -0.00092 0.00279 0.00065 137 4PY -0.00273 0.00234 0.00111 0.00425 -0.00761 138 4PZ 0.00083 0.00081 -0.00095 -0.00268 -0.00055 139 5PX -0.00044 0.00013 0.01809 -0.01672 0.00066 140 5PY 0.00754 -0.01139 -0.00125 -0.02217 0.02293 141 5PZ 0.00385 -0.00194 0.01926 0.02021 0.00317 142 6PX 0.00652 -0.00056 0.00640 -0.01540 -0.00379 143 6PY 0.00335 -0.00379 0.00282 -0.02103 0.00526 144 6PZ 0.00889 -0.00053 0.00001 0.01552 0.00194 145 7D 0 0.04327 -0.05340 -0.07452 -0.14172 0.08968 146 7D+1 -0.03166 0.01949 0.10309 -0.09880 -0.02084 147 7D-1 0.01766 -0.02343 -0.08027 -0.19693 0.01148 148 7D+2 0.04604 -0.05648 0.02421 -0.07538 0.23091 149 7D-2 -0.03782 0.03874 -0.08469 0.23900 -0.08576 150 8D 0 0.01421 -0.01701 -0.02458 -0.04691 0.02977 151 8D+1 -0.01046 0.00587 0.03357 -0.03208 -0.00737 152 8D-1 0.00682 -0.00749 -0.02362 -0.06396 0.00440 153 8D+2 0.01518 -0.01868 0.00820 -0.02584 0.07642 154 8D-2 -0.01264 0.01327 -0.02617 0.07928 -0.02818 155 8 Cu 1S 0.00088 0.00002 0.00056 -0.00106 0.00010 156 2S -0.01493 0.00399 0.02850 -0.02476 -0.01742 157 3S -0.00010 0.04360 0.10093 -0.06268 -0.05082 158 4PX -0.00458 0.00514 0.00191 -0.00249 -0.00845 159 4PY -0.00206 -0.00238 0.00532 -0.00315 -0.00139 160 4PZ -0.00058 0.00174 0.00140 -0.00339 -0.00028 161 5PX 0.02261 -0.03257 -0.01631 0.01769 0.03656 162 5PY 0.00766 0.00990 -0.03194 0.02284 0.01024 163 5PZ 0.00799 -0.00994 0.00079 0.00055 -0.00684 164 6PX 0.02281 -0.02326 -0.01331 0.02038 0.01185 165 6PY -0.01030 0.00836 -0.02524 0.01864 0.00509 166 6PZ 0.00700 0.00497 -0.00250 -0.03075 -0.00289 167 7D 0 0.02798 0.02175 -0.21002 -0.08772 -0.07102 168 7D+1 0.20582 -0.24711 0.10787 -0.04766 -0.02756 169 7D-1 0.03187 0.12739 -0.10285 -0.02283 0.04373 170 7D+2 0.06788 -0.21409 0.17850 -0.04092 0.16334 171 7D-2 0.24705 -0.13710 -0.32058 0.15170 0.32943 172 8D 0 0.00851 0.00789 -0.06797 -0.02728 -0.02317 173 8D+1 0.06757 -0.07765 0.03535 -0.01661 -0.00849 174 8D-1 0.01159 0.04053 -0.03423 -0.00740 0.01389 175 8D+2 0.02224 -0.06925 0.05845 -0.01367 0.05307 176 8D-2 0.08169 -0.04402 -0.10556 0.05008 0.10859 177 9 C 1S 0.00321 -0.00142 -0.00015 -0.00780 0.00791 178 2S -0.00687 0.00247 -0.00014 0.01733 -0.01722 179 3S -0.01277 0.00940 0.00255 0.03128 -0.03289 180 4PX -0.00108 0.00376 0.00476 -0.00390 -0.00708 181 4PY 0.00282 -0.00007 0.00286 -0.01090 0.00697 182 4PZ -0.01119 0.00382 -0.00153 0.02958 -0.02708 183 5PX -0.00071 0.00028 0.00039 0.00001 -0.00445 184 5PY 0.00467 0.00172 0.00210 -0.00938 0.00596 185 5PZ -0.00277 0.00258 -0.00130 0.00877 -0.00737 186 10 O 1S -0.00039 0.00001 0.00016 0.00081 -0.00093 187 2S 0.00100 -0.00026 -0.00044 -0.00224 0.00267 188 3S 0.00220 0.00058 -0.00103 -0.00370 0.00398 189 4PX 0.00296 -0.00670 -0.00627 0.00511 0.00971 190 4PY -0.00803 0.00309 -0.00695 0.02794 -0.01946 191 4PZ 0.01019 -0.00331 0.00241 -0.02928 0.02475 192 5PX 0.00161 -0.00342 -0.00339 0.00246 0.00589 193 5PY -0.00602 0.00178 -0.00371 0.01762 -0.01258 194 5PZ 0.00501 -0.00185 0.00156 -0.01507 0.01248 76 77 78 79 80 O O O O O EIGENVALUES -- -0.24759 -0.24638 -0.24521 -0.24290 -0.23980 1 1 Cu 1S 0.00062 0.00018 -0.00005 0.00040 -0.00006 2 2S -0.00506 -0.00228 0.00016 -0.00476 0.00067 3 3S 0.04019 0.00976 -0.00685 0.02792 -0.00511 4 4PX -0.00403 -0.00204 -0.00147 -0.00658 0.00298 5 4PY -0.00217 -0.00140 -0.00113 -0.00735 0.00151 6 4PZ 0.00177 0.00125 -0.00020 0.00406 0.00180 7 5PX 0.00947 0.00580 0.00554 0.02194 -0.00990 8 5PY 0.00406 0.00558 0.00276 0.03708 -0.00765 9 5PZ -0.00590 0.00043 0.00438 -0.01362 -0.00479 10 6PX -0.01272 0.01222 0.01931 0.00299 0.00520 11 6PY 0.02558 0.01778 0.00768 0.01563 -0.00509 12 6PZ -0.00882 0.01773 0.01657 -0.00054 0.01519 13 7D 0 0.01791 0.04054 0.04889 0.16239 0.16190 14 7D+1 0.10407 0.01800 -0.03010 -0.03068 -0.12091 15 7D-1 0.01844 -0.01653 -0.06461 0.00118 -0.17397 16 7D+2 -0.06323 -0.02787 -0.02821 0.23120 -0.13708 17 7D-2 -0.02389 -0.01305 -0.03017 -0.07445 -0.08825 18 8D 0 0.00520 0.01244 0.01580 0.05016 0.04935 19 8D+1 0.03226 0.00568 -0.00986 -0.00926 -0.03694 20 8D-1 0.00583 -0.00494 -0.02068 0.00051 -0.05340 21 8D+2 -0.02010 -0.00905 -0.00922 0.07159 -0.04197 22 8D-2 -0.00778 -0.00410 -0.00966 -0.02313 -0.02704 23 2 Cu 1S -0.00047 -0.00015 -0.00003 0.00042 -0.00003 24 2S -0.00854 -0.00149 0.00019 0.00340 -0.00060 25 3S 0.03046 0.02338 0.00377 0.02587 -0.00443 26 4PX -0.00165 -0.00087 -0.00085 -0.00763 0.00114 27 4PY -0.00015 -0.00067 -0.00067 -0.00394 0.00059 28 4PZ -0.00054 0.00146 0.00018 0.00438 -0.00072 29 5PX 0.00514 -0.00107 0.00032 0.01906 -0.00229 30 5PY 0.01284 0.01147 0.00407 0.01712 -0.00277 31 5PZ 0.00411 -0.00765 -0.00396 -0.01030 0.00244 32 6PX 0.01229 0.00427 -0.00179 0.01080 -0.00273 33 6PY -0.00191 -0.00070 -0.00029 0.00714 -0.00076 34 6PZ -0.00370 -0.00735 -0.00140 -0.00650 -0.00169 35 7D 0 0.02143 -0.00343 -0.00960 0.00733 -0.00877 36 7D+1 -0.03344 -0.00519 0.00494 -0.00602 0.00662 37 7D-1 -0.02050 0.01086 0.00542 0.03147 -0.00223 38 7D+2 0.04684 0.03166 0.01375 0.02130 -0.00097 39 7D-2 0.03931 0.01607 -0.00422 -0.05755 0.00736 40 8D 0 0.00706 -0.00108 -0.00295 0.00235 -0.00227 41 8D+1 -0.00956 -0.00130 0.00168 -0.00297 0.00183 42 8D-1 -0.00596 0.00329 0.00144 0.01069 -0.00104 43 8D+2 0.01405 0.00978 0.00440 0.00791 -0.00076 44 8D-2 0.01158 0.00439 -0.00164 -0.01954 0.00241 45 3 Cu 1S -0.00064 -0.00040 -0.00010 -0.00106 0.00021 46 2S 0.00450 0.00784 0.00446 0.02595 -0.00504 47 3S -0.03523 -0.01781 -0.00499 -0.02066 0.00471 48 4PX -0.00379 0.00027 0.00080 0.00460 0.00037 49 4PY -0.00192 -0.00140 -0.00053 0.00064 -0.00004 50 4PZ 0.00052 0.00228 0.00074 -0.00243 0.00208 51 5PX 0.02112 0.00344 -0.00052 -0.00842 -0.00239 52 5PY 0.01258 0.00973 0.00226 -0.00026 -0.00015 53 5PZ -0.00609 -0.01051 -0.00121 0.00439 -0.00517 54 6PX 0.01096 0.00132 -0.00304 0.00257 -0.00070 55 6PY 0.01640 0.01155 0.00120 0.01656 -0.00243 56 6PZ -0.00284 -0.00541 -0.00802 0.00005 0.00061 57 7D 0 -0.06151 0.05077 0.04514 -0.00641 0.05613 58 7D+1 -0.11610 -0.07885 -0.02598 0.09767 -0.04717 59 7D-1 -0.08857 0.06604 0.02461 -0.00147 0.01059 60 7D+2 0.14900 0.00787 -0.02833 -0.14666 -0.01694 61 7D-2 0.03622 0.09111 0.03861 0.00581 0.00204 62 8D 0 -0.01992 0.01621 0.01469 -0.00196 0.01922 63 8D+1 -0.03857 -0.02578 -0.00853 0.03237 -0.01605 64 8D-1 -0.02773 0.02044 0.00743 -0.00106 0.00412 65 8D+2 0.04920 0.00263 -0.00938 -0.04867 -0.00593 66 8D-2 0.01165 0.02858 0.01242 0.00332 0.00081 67 4 Cu 1S -0.00054 -0.00030 -0.00048 -0.00075 0.00147 68 2S -0.01610 -0.01108 -0.01049 -0.03138 0.03400 69 3S -0.06416 -0.03372 -0.07162 -0.07494 0.12837 70 4PX 0.00191 0.00633 0.00759 -0.00116 -0.00162 71 4PY 0.00010 -0.00328 0.00502 0.00228 -0.01094 72 4PZ 0.00050 -0.00567 0.00280 -0.00177 0.00656 73 5PX -0.01565 -0.02924 -0.03706 0.00210 0.01410 74 5PY -0.00613 0.00702 -0.03904 -0.01702 0.05142 75 5PZ -0.00005 0.03057 -0.00559 0.01045 -0.02763 76 6PX -0.00565 -0.01089 -0.01760 -0.00573 0.01623 77 6PY -0.01055 -0.01025 -0.03712 -0.00513 0.04709 78 6PZ -0.00030 0.00982 0.01492 0.00043 -0.02539 79 7D 0 0.04493 0.13952 -0.24197 -0.07617 0.10434 80 7D+1 -0.00606 -0.25877 0.10410 -0.09827 0.20542 81 7D-1 -0.12330 -0.23377 0.20276 -0.18343 0.13609 82 7D+2 0.03834 0.40274 0.15257 -0.24788 0.19020 83 7D-2 0.08768 0.10394 0.24251 0.10590 -0.31441 84 8D 0 0.01432 0.04377 -0.07936 -0.02484 0.03518 85 8D+1 -0.00207 -0.08321 0.03397 -0.03289 0.06858 86 8D-1 -0.03986 -0.07595 0.06378 -0.05949 0.04400 87 8D+2 0.01188 0.12976 0.04939 -0.08043 0.06263 88 8D-2 0.02862 0.03372 0.07943 0.03526 -0.10506 89 5 Cu 1S -0.00068 -0.00022 0.00030 -0.00113 -0.00116 90 2S -0.01667 -0.00474 0.00362 -0.03735 -0.02146 91 3S -0.06060 -0.02639 0.05294 -0.10409 -0.10047 92 4PX 0.00676 -0.00240 -0.00185 0.00277 0.00603 93 4PY -0.00240 0.00150 -0.00460 0.00490 0.00966 94 4PZ -0.00324 0.00053 0.00620 0.00234 0.00197 95 5PX -0.03809 0.00976 0.01325 -0.01680 -0.02712 96 5PY 0.00109 -0.00673 0.03319 -0.02977 -0.04310 97 5PZ 0.01530 0.00259 -0.02723 -0.00741 -0.00174 98 6PX -0.01247 0.00212 0.01854 -0.01286 -0.02763 99 6PY -0.01423 -0.00469 0.02988 -0.02090 -0.04159 100 6PZ 0.00650 -0.00140 -0.00515 0.00414 -0.00097 101 7D 0 0.04671 -0.04277 -0.16285 -0.28343 -0.20770 102 7D+1 -0.15089 0.07677 0.17636 -0.03071 -0.08989 103 7D-1 -0.01961 -0.00453 0.25299 -0.05746 -0.17511 104 7D+2 0.42851 -0.12679 0.06900 -0.16094 -0.05609 105 7D-2 0.28034 -0.00359 0.06578 0.27402 0.20421 106 8D 0 0.01505 -0.01444 -0.05300 -0.09321 -0.06909 107 8D+1 -0.04924 0.02489 0.05760 -0.01100 -0.03053 108 8D-1 -0.00640 -0.00167 0.08160 -0.02004 -0.05914 109 8D+2 0.13722 -0.04073 0.02311 -0.05209 -0.01887 110 8D-2 0.09124 -0.00143 0.01954 0.08976 0.06748 111 6 Cu 1S -0.00005 0.00020 0.00086 -0.00013 -0.00127 112 2S 0.00618 0.01098 0.01346 0.02185 -0.01218 113 3S 0.03141 0.04677 0.10697 0.03932 -0.10846 114 4PX 0.00106 -0.00214 0.00233 0.00634 -0.01071 115 4PY 0.00373 0.00810 0.00776 0.00198 -0.00143 116 4PZ 0.00063 0.00463 -0.00575 0.00291 -0.00268 117 5PX -0.01172 0.00450 -0.02024 -0.03694 0.05485 118 5PY -0.02218 -0.03917 -0.04306 -0.00649 0.01822 119 5PZ -0.00366 -0.02109 0.02913 -0.01471 0.00857 120 6PX -0.01093 -0.01064 -0.03559 -0.01148 0.04867 121 6PY -0.00876 -0.01643 -0.02932 -0.00665 0.02323 122 6PZ 0.00164 -0.00633 -0.00015 -0.00324 0.00508 123 7D 0 0.07035 0.11281 0.08284 0.20112 -0.15825 124 7D+1 -0.09134 -0.32887 0.24645 0.05524 -0.09861 125 7D-1 0.06234 -0.13806 0.33774 -0.07572 0.09246 126 7D+2 0.06674 0.44754 0.18842 -0.13926 0.12430 127 7D-2 -0.07847 -0.18115 -0.07271 -0.17610 0.39483 128 8D 0 0.02303 0.03750 0.02769 0.06714 -0.05259 129 8D+1 -0.03035 -0.10642 0.07904 0.01867 -0.03318 130 8D-1 0.02056 -0.04400 0.11059 -0.02479 0.03032 131 8D+2 0.02166 0.14525 0.06142 -0.04528 0.04075 132 8D-2 -0.02595 -0.05895 -0.02491 -0.05864 0.13204 133 7 Cu 1S 0.00035 0.00020 0.00010 0.00160 -0.00027 134 2S -0.02282 -0.01152 -0.00639 -0.02566 0.00534 135 3S -0.00438 0.00190 0.00354 0.02103 -0.00461 136 4PX 0.00319 -0.00040 -0.00334 0.00759 -0.00341 137 4PY 0.00276 0.00094 0.00082 0.00383 -0.00064 138 4PZ 0.00059 -0.00403 -0.00577 -0.00483 -0.00348 139 5PX -0.01423 0.00361 0.01763 -0.02160 0.01169 140 5PY -0.00425 -0.00005 -0.00165 0.00041 -0.00047 141 5PZ -0.00442 0.01803 0.02762 0.01394 0.01455 142 6PX 0.00474 0.00596 0.01236 0.00183 -0.01122 143 6PY -0.00364 -0.00113 0.00077 0.00212 -0.00025 144 6PZ -0.00571 0.00205 0.01817 -0.00615 -0.01693 145 7D 0 -0.00452 0.07274 0.00113 -0.12266 -0.00048 146 7D+1 0.11214 0.01045 -0.00694 -0.17818 0.02472 147 7D-1 -0.02284 -0.09636 -0.24261 -0.09883 -0.05786 148 7D+2 -0.04288 -0.04212 -0.02387 0.00306 0.00870 149 7D-2 0.13345 0.01750 -0.14432 0.16594 -0.06028 150 8D 0 -0.00237 0.02266 0.00122 -0.03921 0.00092 151 8D+1 0.03569 0.00318 -0.00277 -0.05748 0.00722 152 8D-1 -0.00742 -0.03093 -0.07725 -0.03291 -0.01909 153 8D+2 -0.01531 -0.01400 -0.00818 0.00123 0.00214 154 8D-2 0.04289 0.00554 -0.04585 0.05489 -0.01990 155 8 Cu 1S 0.00010 -0.00007 -0.00078 0.00021 0.00131 156 2S 0.01357 -0.00170 -0.00046 0.02490 0.00400 157 3S 0.05561 -0.00599 -0.08292 0.06930 0.09239 158 4PX -0.00345 0.00097 -0.00441 0.00157 0.00257 159 4PY 0.00890 -0.00069 -0.00647 0.00281 0.00068 160 4PZ -0.00102 -0.00124 -0.00013 -0.00948 -0.00868 161 5PX 0.01324 -0.00556 0.02688 -0.01136 -0.01717 162 5PY -0.04441 0.00121 0.03610 -0.01357 -0.01536 163 5PZ 0.01206 0.00867 -0.00270 0.05084 0.03847 164 6PX -0.00345 -0.00451 0.01249 -0.00942 -0.01735 165 6PY -0.01781 0.00091 0.02482 -0.01321 -0.02081 166 6PZ 0.01476 0.00459 -0.02559 0.02541 0.03751 167 7D 0 0.03963 -0.03694 -0.25742 -0.04763 0.00411 168 7D+1 -0.25460 0.11131 -0.07158 0.27322 0.15783 169 7D-1 0.21523 -0.04404 0.10984 0.28757 0.30995 170 7D+2 0.46843 -0.10355 -0.05453 0.02399 -0.01825 171 7D-2 -0.04063 -0.02929 0.24189 -0.06475 -0.09612 172 8D 0 0.01270 -0.01255 -0.08266 -0.01499 0.00192 173 8D+1 -0.08195 0.03561 -0.02284 0.09083 0.05236 174 8D-1 0.06970 -0.01378 0.03486 0.09556 0.10355 175 8D+2 0.15246 -0.03336 -0.01862 0.00864 -0.00606 176 8D-2 -0.01425 -0.00929 0.07945 -0.02211 -0.03258 177 9 C 1S -0.00533 -0.00221 0.00003 0.00121 0.00003 178 2S 0.01120 0.00439 -0.00023 -0.00280 -0.00001 179 3S 0.02572 0.01183 0.00072 -0.00411 -0.00063 180 4PX 0.00864 0.00440 0.00135 0.00656 -0.00121 181 4PY -0.00228 0.00019 0.00047 0.00736 -0.00099 182 4PZ 0.01660 0.00604 -0.00053 -0.00811 0.00052 183 5PX 0.00187 0.00152 0.00077 0.00192 -0.00036 184 5PY -0.00050 0.00173 0.00136 0.00354 -0.00047 185 5PZ 0.00341 0.00286 0.00117 -0.00300 0.00062 186 10 O 1S 0.00062 0.00034 -0.00005 -0.00008 -0.00004 187 2S -0.00162 -0.00107 0.00001 0.00024 0.00005 188 3S -0.00342 -0.00103 0.00088 0.00009 0.00040 189 4PX -0.01319 -0.00623 -0.00247 -0.01086 0.00179 190 4PY 0.00921 0.00066 -0.00047 -0.01384 0.00193 191 4PZ -0.01402 -0.00482 0.00067 0.00938 -0.00079 192 5PX -0.00747 -0.00355 -0.00141 -0.00628 0.00105 193 5PY 0.00606 0.00046 -0.00058 -0.00824 0.00120 194 5PZ -0.00667 -0.00170 0.00050 0.00524 -0.00040 81 82 83 84 85 O O O V V EIGENVALUES -- -0.20080 -0.20028 -0.19494 -0.11061 -0.09974 1 1 Cu 1S 0.00039 -0.00017 0.00109 -0.00404 -0.00095 2 2S -0.00386 0.00379 -0.01111 -0.10058 -0.06152 3 3S 0.02949 -0.05298 0.02933 0.13533 0.04535 4 4PX 0.00643 -0.05583 0.01137 0.01201 0.01349 5 4PY 0.00207 -0.01490 -0.05866 -0.01182 0.00099 6 4PZ -0.05634 -0.00514 0.00105 -0.00574 -0.00848 7 5PX -0.02602 0.17361 -0.00149 -0.04217 -0.05732 8 5PY -0.03445 0.09094 0.19488 0.03444 -0.02008 9 5PZ 0.16021 0.00461 -0.02122 0.01597 0.02836 10 6PX -0.09586 0.12901 0.21526 -0.02581 0.09029 11 6PY -0.17317 0.28016 0.15599 -0.10019 -0.01246 12 6PZ -0.01980 -0.12007 -0.12911 0.04004 -0.13518 13 7D 0 -0.09953 -0.03239 -0.06012 -0.01754 -0.03820 14 7D+1 -0.02124 0.09416 -0.12146 -0.04439 0.01036 15 7D-1 -0.05888 -0.10471 0.03155 -0.02535 -0.00794 16 7D+2 0.06280 -0.01007 -0.01097 0.03240 -0.08587 17 7D-2 -0.10309 0.02661 -0.00410 0.02528 0.02939 18 8D 0 -0.03020 -0.00924 -0.01796 -0.00388 -0.01011 19 8D+1 -0.00653 0.02851 -0.03632 -0.01093 0.00394 20 8D-1 -0.01771 -0.03184 0.00970 -0.00809 -0.00298 21 8D+2 0.01847 -0.00230 -0.00308 0.00927 -0.02334 22 8D-2 -0.03149 0.00835 -0.00185 0.00855 0.00897 23 2 Cu 1S -0.00152 0.00044 -0.00374 0.00890 -0.00104 24 2S -0.11611 0.09520 -0.24557 0.19751 -0.01172 25 3S -0.08919 0.11584 0.00629 -0.04922 -0.04411 26 4PX 0.00802 -0.02375 -0.01432 -0.01144 -0.04857 27 4PY 0.01816 -0.02437 0.01479 0.05984 -0.01602 28 4PZ -0.01609 0.00726 0.00448 0.01794 0.01987 29 5PX -0.03058 0.06933 0.03865 0.00756 0.18317 30 5PY -0.05976 0.10060 -0.00137 -0.18708 0.07265 31 5PZ 0.04336 -0.02800 -0.00658 -0.03365 -0.06987 32 6PX 0.03671 -0.05158 -0.02872 -0.01382 -0.09230 33 6PY 0.01293 -0.02439 -0.02912 0.09922 -0.04920 34 6PZ -0.01000 0.03619 0.01999 -0.00952 0.06483 35 7D 0 -0.03934 0.00278 0.00884 0.04763 -0.00282 36 7D+1 0.01689 -0.00658 -0.06025 0.02195 0.02250 37 7D-1 -0.04102 -0.00941 0.02925 -0.07989 -0.02730 38 7D+2 -0.02222 0.06120 0.04043 0.08355 -0.09563 39 7D-2 0.01594 -0.06127 0.04003 0.05951 0.07687 40 8D 0 -0.01029 0.00075 0.00654 0.01143 -0.00112 41 8D+1 0.00565 -0.00274 -0.01538 0.00560 0.00454 42 8D-1 -0.01381 -0.00040 0.00756 -0.02108 -0.00519 43 8D+2 -0.00584 0.01854 0.01630 0.02151 -0.01955 44 8D-2 0.00708 -0.02110 0.01068 0.01770 0.01576 45 3 Cu 1S -0.00003 -0.00025 -0.00101 -0.00428 0.00178 46 2S -0.19982 0.26021 -0.09682 -0.15886 0.08030 47 3S -0.03167 -0.00191 -0.18104 -0.05157 0.04035 48 4PX -0.01121 0.00307 -0.00233 -0.00345 -0.01708 49 4PY -0.00863 0.00540 -0.02890 0.01469 0.02601 50 4PZ -0.00689 -0.01103 0.00210 0.00496 0.00805 51 5PX -0.00064 0.04123 0.01006 -0.02024 0.06228 52 5PY 0.01023 0.00947 0.09122 -0.09908 -0.06514 53 5PZ 0.04015 0.00488 -0.00856 -0.00117 -0.03136 54 6PX -0.01404 0.03742 0.00489 -0.02364 0.10357 55 6PY 0.02240 -0.04008 -0.01653 0.01626 -0.09294 56 6PZ 0.02125 -0.00553 -0.00719 0.02112 0.00737 57 7D 0 -0.10458 -0.01745 -0.02516 0.01677 0.01241 58 7D+1 0.03316 0.05304 -0.01172 -0.02437 -0.01851 59 7D-1 -0.02769 -0.01711 -0.07000 -0.01603 0.01459 60 7D+2 0.00547 0.06410 -0.04990 0.05002 0.04262 61 7D-2 0.01198 -0.00650 0.14751 0.00701 -0.01397 62 8D 0 -0.03109 -0.00638 -0.00761 0.00537 0.00254 63 8D+1 0.01098 0.01558 -0.00140 -0.00571 -0.00860 64 8D-1 -0.00620 -0.00653 -0.02296 -0.00220 0.00395 65 8D+2 0.00215 0.01844 -0.01738 0.01353 0.01457 66 8D-2 0.00206 0.00208 0.04742 -0.00081 -0.00336 67 4 Cu 1S -0.00022 -0.00022 -0.00025 -0.00031 0.00317 68 2S -0.12664 -0.27150 0.11170 0.04654 0.15673 69 3S -0.10045 -0.00932 0.14368 0.00887 0.10038 70 4PX 0.01170 0.00475 -0.00809 0.00432 0.01551 71 4PY 0.01196 -0.00562 -0.02968 -0.01438 0.00008 72 4PZ -0.01420 0.00748 0.00792 0.00810 -0.00102 73 5PX -0.02141 0.04381 0.02435 -0.02545 -0.09010 74 5PY -0.04131 0.02992 0.09139 0.05065 -0.01055 75 5PZ 0.04341 -0.00619 -0.03034 -0.03816 -0.00062 76 6PX -0.00222 0.02672 -0.01111 -0.00572 -0.01903 77 6PY 0.01808 -0.00893 -0.01549 0.02884 0.08271 78 6PZ 0.01050 0.01656 0.02617 -0.01351 -0.02948 79 7D 0 -0.09355 0.01423 0.02334 0.00222 -0.02497 80 7D+1 -0.08154 0.03720 0.02579 0.00864 0.00523 81 7D-1 -0.00226 -0.07144 -0.04224 -0.01127 -0.00132 82 7D+2 0.03211 -0.04144 -0.00123 0.02097 0.00412 83 7D-2 0.05067 -0.02908 -0.15723 -0.01879 0.00055 84 8D 0 -0.02926 0.00695 0.00745 0.00003 -0.00841 85 8D+1 -0.02696 0.01210 0.00992 0.00221 0.00125 86 8D-1 -0.00117 -0.02142 -0.01271 -0.00349 -0.00017 87 8D+2 0.00890 -0.01361 0.00173 0.00640 0.00266 88 8D-2 0.01609 -0.01379 -0.05094 -0.00507 0.00260 89 5 Cu 1S 0.00029 0.00004 -0.00055 0.00030 0.00271 90 2S 0.31503 0.04233 0.03240 0.05365 0.15199 91 3S 0.07676 0.11677 0.11579 0.01092 0.15319 92 4PX -0.00412 -0.02028 -0.00747 -0.00558 0.00841 93 4PY -0.00487 -0.01737 -0.02637 -0.01709 0.00175 94 4PZ 0.00881 0.00027 0.00067 -0.00927 -0.01209 95 5PX -0.00200 0.06184 0.03186 0.02203 -0.03781 96 5PY 0.00328 0.06272 0.08220 0.05743 -0.01499 97 5PZ 0.03091 -0.00952 -0.01094 0.04347 0.06851 98 6PX 0.00231 -0.00229 -0.02382 -0.01100 -0.02792 99 6PY 0.01087 -0.03469 -0.00202 -0.00965 -0.05067 100 6PZ 0.03014 -0.01023 -0.00775 0.01149 0.02243 101 7D 0 0.01321 0.03088 0.01391 0.02338 0.00766 102 7D+1 -0.00019 0.13492 0.01287 -0.00338 -0.01671 103 7D-1 -0.00718 0.08182 0.14777 0.02331 -0.00086 104 7D+2 0.03048 -0.00370 0.00066 0.01154 -0.01689 105 7D-2 -0.06263 -0.01951 -0.02544 -0.00360 0.00450 106 8D 0 0.00561 0.01172 0.00654 0.00741 0.00326 107 8D+1 -0.00215 0.04312 0.00451 -0.00172 -0.00692 108 8D-1 -0.00523 0.02688 0.04781 0.00708 -0.00263 109 8D+2 0.00876 -0.00066 0.00098 0.00313 -0.00471 110 8D-2 -0.01715 -0.00787 -0.00972 -0.00056 0.00215 111 6 Cu 1S 0.00006 -0.00092 -0.00046 0.00111 -0.00277 112 2S -0.19074 -0.08956 0.25577 0.07538 -0.07513 113 3S -0.00618 -0.18149 -0.00225 0.03160 -0.06416 114 4PX -0.00096 -0.02700 0.00424 0.01535 0.02173 115 4PY -0.01305 -0.01270 0.00167 -0.00807 0.00972 116 4PZ -0.00573 -0.00086 -0.00992 0.00102 0.00280 117 5PX 0.00063 0.08169 -0.00917 -0.04911 -0.07801 118 5PY 0.00173 0.04276 0.04896 0.05331 -0.05704 119 5PZ 0.04119 -0.00169 -0.00383 -0.01073 -0.00020 120 6PX 0.00801 -0.00124 -0.02954 -0.00577 0.05151 121 6PY 0.00127 -0.00607 0.01909 0.02798 -0.00805 122 6PZ 0.02051 -0.00349 -0.00867 -0.00171 0.01802 123 7D 0 -0.10738 -0.04551 -0.03909 -0.01183 0.01151 124 7D+1 -0.01127 -0.09059 -0.03926 0.00275 0.02278 125 7D-1 0.00002 -0.02821 0.01495 -0.01568 0.00201 126 7D+2 -0.00209 -0.05760 -0.04108 -0.00272 -0.00829 127 7D-2 -0.01909 0.16220 -0.04348 -0.03271 -0.02826 128 8D 0 -0.03196 -0.01577 -0.01319 -0.00244 0.00350 129 8D+1 -0.00151 -0.03059 -0.01318 0.00205 0.00735 130 8D-1 0.00131 -0.00674 0.00383 -0.00492 0.00056 131 8D+2 -0.00050 -0.01731 -0.01446 -0.00139 -0.00154 132 8D-2 -0.00736 0.05366 -0.00926 -0.00931 -0.01176 133 7 Cu 1S 0.00024 -0.00042 -0.00082 -0.00315 -0.00252 134 2S 0.11575 -0.21453 -0.22299 -0.09820 -0.06728 135 3S -0.02055 0.03385 -0.01055 -0.12962 -0.08716 136 4PX -0.00468 -0.00865 0.01561 -0.00386 0.01750 137 4PY -0.00782 0.01051 -0.00289 0.00742 -0.02152 138 4PZ -0.01794 -0.00919 -0.00597 0.00448 -0.01135 139 5PX -0.00343 0.06528 -0.02207 0.02656 -0.05314 140 5PY -0.00006 0.01399 0.05915 -0.02500 0.07791 141 5PZ 0.07171 0.01207 0.00279 -0.02355 0.03854 142 6PX 0.00573 -0.00378 -0.00469 -0.00254 -0.09960 143 6PY -0.00879 0.01703 0.01464 -0.01314 0.10409 144 6PZ 0.01015 -0.00289 0.01138 -0.03259 -0.02233 145 7D 0 0.02658 0.01598 0.00019 -0.00127 -0.01222 146 7D+1 -0.06271 0.02639 -0.06739 0.01322 -0.04318 147 7D-1 -0.11235 -0.06857 0.00858 -0.01994 0.00227 148 7D+2 0.03115 -0.05959 0.08247 -0.00556 0.02186 149 7D-2 -0.05268 -0.05501 0.02578 0.03121 -0.00486 150 8D 0 0.00943 0.00449 -0.00023 0.00019 -0.00235 151 8D+1 -0.01952 0.00742 -0.02063 0.00362 -0.01359 152 8D-1 -0.03450 -0.02143 0.00155 -0.00447 0.00086 153 8D+2 0.00993 -0.01963 0.02526 -0.00100 0.00984 154 8D-2 -0.01636 -0.01628 0.00955 0.00754 -0.00219 155 8 Cu 1S 0.00070 -0.00040 -0.00063 0.00171 -0.00365 156 2S 0.19436 0.18688 0.18774 0.09350 -0.08615 157 3S 0.16952 -0.05150 -0.02736 0.05775 -0.02837 158 4PX 0.01279 -0.00691 0.00922 0.00684 0.00801 159 4PY 0.01668 0.00810 -0.00352 -0.00880 0.01104 160 4PZ -0.02261 0.00499 0.00611 -0.01611 -0.01867 161 5PX -0.02891 0.04859 -0.00202 -0.01467 -0.03426 162 5PY -0.03264 0.01956 0.05360 0.05368 -0.06300 163 5PZ 0.07269 -0.00249 -0.00636 0.05439 0.05759 164 6PX 0.00445 0.00785 -0.00507 -0.01226 -0.03555 165 6PY 0.00848 -0.00108 0.01463 0.03191 -0.01056 166 6PZ -0.00021 0.03140 0.02098 0.03121 0.05817 167 7D 0 0.08152 -0.04742 -0.05946 0.00187 0.01160 168 7D+1 0.06775 0.05375 -0.05544 -0.00327 0.02241 169 7D-1 0.11196 -0.05157 0.01638 0.03925 0.02087 170 7D+2 0.03628 0.04510 -0.04911 -0.01145 -0.00634 171 7D-2 -0.10352 0.03537 -0.01676 -0.00301 -0.01486 172 8D 0 0.02570 -0.01681 -0.02014 0.00091 0.00456 173 8D+1 0.02278 0.01376 -0.01762 0.00057 0.00686 174 8D-1 0.03743 -0.01810 0.00159 0.01179 0.00951 175 8D+2 0.01064 0.01372 -0.01636 -0.00406 -0.00139 176 8D-2 -0.03087 0.01306 -0.00291 -0.00001 -0.00642 177 9 C 1S -0.00972 0.00937 -0.03092 0.02128 -0.00127 178 2S 0.02461 -0.02395 0.07273 -0.05335 0.00398 179 3S 0.03670 -0.03029 0.14197 -0.11566 0.00451 180 4PX -0.00125 0.02462 0.07089 -0.30000 0.39914 181 4PY -0.03225 0.03366 -0.04671 0.37743 0.21516 182 4PZ 0.04532 -0.04579 0.10515 -0.23809 -0.13847 183 5PX 0.00376 0.00495 0.03257 -0.15952 0.22046 184 5PY -0.01742 0.02598 -0.02938 0.20507 0.11380 185 5PZ 0.02037 -0.01226 0.03291 -0.14388 -0.08002 186 10 O 1S -0.00034 -0.00102 0.00294 -0.00180 0.00051 187 2S 0.00042 0.00224 -0.00753 0.00974 -0.00107 188 3S 0.00406 0.00669 -0.01637 -0.00943 -0.00396 189 4PX -0.00266 -0.03054 -0.08258 0.22590 -0.28962 190 4PY 0.05826 -0.04826 0.07757 -0.29100 -0.15594 191 4PZ -0.04078 0.04384 -0.08635 0.16417 0.09922 192 5PX -0.00113 -0.01803 -0.04911 0.15691 -0.19945 193 5PY 0.03389 -0.02982 0.04808 -0.21475 -0.10691 194 5PZ -0.02310 0.02440 -0.04619 0.10228 0.06772 86 87 88 89 90 V V V V V EIGENVALUES -- -0.08387 -0.08130 -0.07470 -0.05384 -0.04144 1 1 Cu 1S -0.00039 -0.00719 0.00286 -0.00243 0.00005 2 2S -0.01456 -0.25111 0.13686 -0.11312 0.00139 3 3S 0.02515 0.35746 -0.12712 0.03549 0.03163 4 4PX 0.00304 -0.00047 0.00348 -0.02974 0.02797 5 4PY -0.00092 -0.01414 -0.00957 0.04612 -0.00121 6 4PZ 0.00485 -0.00004 -0.00450 0.01747 0.04531 7 5PX -0.01241 0.01731 0.00034 0.06507 -0.06565 8 5PY 0.00354 0.05377 0.03873 -0.15750 -0.00289 9 5PZ -0.02342 -0.01234 0.00154 -0.03483 -0.11162 10 6PX 0.00495 0.11092 0.08947 -0.12058 0.20724 11 6PY 0.01331 0.13883 -0.03043 0.07049 0.01563 12 6PZ -0.02392 -0.08508 -0.13249 0.03209 0.23141 13 7D 0 0.06659 0.01710 0.04004 -0.00413 -0.04060 14 7D+1 -0.04217 0.03232 0.00144 -0.04521 0.03086 15 7D-1 -0.08278 0.04411 0.02027 -0.02069 -0.04244 16 7D+2 -0.03938 0.00459 0.06043 0.04270 0.02632 17 7D-2 -0.05444 -0.06293 -0.02515 0.03945 -0.01922 18 8D 0 0.01694 0.00535 0.01028 -0.00218 -0.00985 19 8D+1 -0.01065 0.00940 0.00107 -0.01278 0.00718 20 8D-1 -0.02221 0.01248 0.00503 -0.00506 -0.01112 21 8D+2 -0.01003 0.00159 0.01543 0.01058 0.00594 22 8D-2 -0.01480 -0.01818 -0.00640 0.00982 -0.00522 23 2 Cu 1S -0.00028 -0.00273 0.00258 0.00097 0.00117 24 2S -0.01100 -0.09764 0.01460 0.13165 0.00460 25 3S -0.00360 -0.06195 -0.05332 0.18256 0.02289 26 4PX 0.00163 -0.01720 -0.00077 0.02522 0.02403 27 4PY 0.00094 0.02636 0.00633 -0.03323 -0.00442 28 4PZ 0.00494 0.00969 -0.00831 -0.01679 0.04725 29 5PX -0.00713 0.07290 -0.00011 -0.08177 -0.10086 30 5PY -0.00593 -0.08701 -0.01709 0.05865 -0.00442 31 5PZ -0.02160 -0.03474 0.03848 0.04574 -0.20962 32 6PX -0.00257 -0.01271 0.02233 0.06638 -0.02276 33 6PY -0.00949 -0.03446 0.01491 -0.00327 -0.07082 34 6PZ -0.00242 0.00660 0.00264 -0.01843 -0.07529 35 7D 0 0.01964 0.00446 0.00727 -0.04824 0.00119 36 7D+1 -0.01188 0.02175 0.02598 -0.00967 -0.00436 37 7D-1 -0.00665 0.01666 -0.04992 0.01931 0.03783 38 7D+2 -0.01775 -0.02088 -0.06635 -0.08485 -0.01875 39 7D-2 -0.00455 -0.02953 0.10319 -0.02862 0.01904 40 8D 0 0.00428 0.00135 0.00157 -0.01353 -0.00086 41 8D+1 -0.00268 0.00268 0.00641 -0.00121 -0.00060 42 8D-1 -0.00152 0.00369 -0.01149 0.00618 0.00986 43 8D+2 -0.00376 -0.00048 -0.01234 -0.02418 -0.00427 44 8D-2 -0.00120 -0.00737 0.02401 -0.00809 0.00346 45 3 Cu 1S 0.00040 0.00628 -0.00679 -0.00869 -0.00053 46 2S 0.00735 0.13605 -0.19101 -0.11273 -0.00725 47 3S 0.00492 0.11723 -0.31295 -0.17172 -0.01861 48 4PX -0.00913 -0.03490 0.02415 0.02138 0.02791 49 4PY -0.00190 -0.02735 -0.00111 0.02844 0.00410 50 4PZ -0.01088 0.02081 -0.01726 -0.01338 0.04777 51 5PX 0.04274 0.16159 -0.10799 -0.09395 -0.11554 52 5PY 0.00671 0.10708 -0.02105 -0.10251 -0.01877 53 5PZ 0.05156 -0.09760 0.07160 0.06033 -0.19439 54 6PX 0.01884 0.07825 -0.03207 -0.04047 -0.08898 55 6PY 0.00029 0.02267 0.00260 -0.03185 -0.00391 56 6PZ 0.02088 -0.02978 0.09005 0.04258 -0.15655 57 7D 0 -0.00977 -0.00556 0.01674 0.00156 0.03392 58 7D+1 0.00262 -0.04127 0.02315 -0.00390 -0.01974 59 7D-1 -0.03390 -0.01356 -0.00227 0.02493 -0.01565 60 7D+2 0.00634 0.03520 0.00588 0.00516 -0.01509 61 7D-2 -0.01724 0.02906 0.01423 -0.04023 -0.00791 62 8D 0 -0.00117 -0.00306 0.00431 0.00212 0.01092 63 8D+1 -0.00032 -0.01174 0.00834 0.00024 -0.00705 64 8D-1 -0.00695 -0.00484 -0.00053 0.00830 -0.00350 65 8D+2 0.00073 0.00805 -0.00063 0.00276 -0.00540 66 8D-2 -0.00301 0.01005 0.00384 -0.01456 -0.00155 67 4 Cu 1S 0.00720 -0.00149 -0.00569 0.00055 -0.00674 68 2S 0.20066 -0.06558 -0.17980 0.00013 -0.07457 69 3S 0.17710 -0.01668 -0.21804 0.02964 -0.06286 70 4PX 0.02493 0.02252 -0.02736 0.00910 -0.04091 71 4PY 0.03414 0.00510 0.00092 -0.00528 0.03056 72 4PZ -0.00898 0.00188 -0.01858 0.04562 -0.00652 73 5PX -0.13849 -0.07374 0.13299 -0.02156 0.17753 74 5PY -0.14328 -0.00931 0.01394 0.01406 -0.11218 75 5PZ 0.02309 -0.00781 0.07098 -0.17323 0.01858 76 6PX -0.04767 -0.04004 0.07335 -0.02043 0.14844 77 6PY 0.01003 -0.00632 0.07572 -0.03610 -0.04860 78 6PZ -0.03162 -0.00484 0.00529 -0.07425 -0.00914 79 7D 0 -0.00069 -0.00896 0.01464 0.02027 0.01052 80 7D+1 -0.01020 0.03448 -0.02677 0.03515 0.00601 81 7D-1 -0.01821 0.02997 0.00744 0.01932 -0.00390 82 7D+2 0.00170 0.05363 -0.00273 0.03013 -0.02505 83 7D-2 0.02780 -0.02304 -0.00715 0.01789 0.00685 84 8D 0 -0.00216 -0.00193 0.00531 0.00427 0.00320 85 8D+1 -0.00315 0.01004 -0.00851 0.01125 -0.00044 86 8D-1 -0.00445 0.00574 0.00185 0.00427 0.00150 87 8D+2 0.00183 0.01315 -0.00273 0.00784 -0.00783 88 8D-2 0.01076 -0.00730 -0.00376 0.00397 0.00246 89 5 Cu 1S -0.00763 -0.00034 -0.00612 0.00004 0.00561 90 2S -0.21523 -0.03498 -0.17751 -0.00250 0.05863 91 3S -0.18607 0.02766 -0.16651 0.04668 0.06503 92 4PX -0.01873 0.01265 0.00264 -0.03573 0.01795 93 4PY -0.03255 0.01055 0.00361 -0.00244 -0.03270 94 4PZ 0.01488 -0.02299 0.03494 -0.03020 -0.03588 95 5PX 0.08457 -0.04253 0.00904 0.14494 -0.08478 96 5PY 0.13985 -0.03320 0.00501 0.00513 0.12314 97 5PZ -0.10182 0.08131 -0.16221 0.10356 0.14728 98 6PX -0.00746 -0.02545 -0.01684 0.04328 -0.09009 99 6PY -0.01181 -0.03601 -0.06306 -0.07437 0.04048 100 6PZ -0.05508 0.04455 -0.07691 0.05094 0.10843 101 7D 0 0.01489 0.06026 -0.02630 0.04117 0.01346 102 7D+1 0.00346 -0.01379 0.00035 0.01937 -0.02422 103 7D-1 0.01404 0.00027 0.00161 -0.02823 0.00466 104 7D+2 -0.00327 0.01213 0.01782 0.01518 0.01571 105 7D-2 -0.03552 -0.03265 -0.00756 -0.00832 -0.00678 106 8D 0 0.00316 0.01632 -0.00935 0.01213 0.00583 107 8D+1 0.00343 -0.00281 0.00084 0.00536 -0.00609 108 8D-1 0.00710 0.00185 0.00184 -0.00673 0.00295 109 8D+2 -0.00068 0.00248 0.00495 0.00244 0.00384 110 8D-2 -0.01063 -0.00721 -0.00300 -0.00175 0.00006 111 6 Cu 1S -0.00929 0.00381 0.00405 0.00522 -0.00236 112 2S -0.25867 0.09674 0.08404 0.08964 -0.00800 113 3S -0.26712 0.04515 0.04644 0.21842 -0.01123 114 4PX 0.00562 -0.01494 -0.02260 0.01986 -0.03303 115 4PY 0.01805 -0.03463 -0.01230 -0.01574 0.02420 116 4PZ -0.01852 0.01619 -0.01948 0.04179 0.00018 117 5PX -0.05035 0.04938 0.08449 -0.06116 0.13930 118 5PY -0.10822 0.15899 0.07120 0.05959 -0.08262 119 5PZ 0.09236 -0.08398 0.06451 -0.14490 -0.00616 120 6PX 0.03351 0.01248 0.06790 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0.00072 24 2S 0.14247 0.05269 -0.01515 -0.08109 0.00006 25 3S -0.03370 0.03661 -0.01904 -0.15681 0.01322 26 4PX -0.00263 -0.01761 0.00524 -0.00783 0.00019 27 4PY -0.03484 -0.02084 0.00281 0.01823 -0.00332 28 4PZ 0.00261 0.01186 0.01107 0.00842 0.01921 29 5PX 0.01159 0.03969 -0.03080 0.01266 -0.00886 30 5PY 0.08931 0.06345 -0.00964 -0.00614 0.01132 31 5PZ -0.02366 -0.03438 -0.06135 -0.02693 -0.10473 32 6PX -0.04383 -0.16956 -0.05064 0.03437 -0.10481 33 6PY -0.06394 -0.11926 -0.05726 -0.19472 -0.04552 34 6PZ 0.04344 0.08756 -0.13967 -0.00721 -0.21441 35 7D 0 -0.04004 0.00299 -0.01226 -0.01181 -0.03275 36 7D+1 0.00646 -0.02379 0.00834 0.01823 0.02008 37 7D-1 0.03640 0.01618 -0.01461 0.01486 0.01185 38 7D+2 -0.05449 0.04149 -0.00290 -0.03784 0.01975 39 7D-2 -0.08342 -0.03853 -0.01158 -0.04167 0.01146 40 8D 0 -0.01063 0.00083 -0.00225 -0.00016 -0.00469 41 8D+1 -0.00131 -0.00840 0.00201 0.00457 0.00204 42 8D-1 0.00861 0.00516 -0.00106 0.00312 0.00252 43 8D+2 -0.01497 0.01185 -0.00062 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-0.00797 0.00157 0.00466 0.00500 6 4PZ 0.00023 -0.00595 0.00268 0.00267 -0.00329 7 5PX -0.00896 -0.02543 0.00223 0.00437 -0.01909 8 5PY -0.00321 0.02108 -0.01106 -0.03199 -0.07272 9 5PZ -0.00307 0.01931 -0.01063 -0.02151 0.02686 10 6PX 0.41907 -0.40121 -0.27488 0.29156 -0.48022 11 6PY 0.76392 0.78110 -0.35799 -0.52712 -0.69694 12 6PZ -0.23534 -0.05010 -0.45509 -0.02493 -0.04887 13 7D 0 -0.02299 -0.00031 -0.00832 0.00502 -0.00223 14 7D+1 0.00593 -0.00973 0.00960 0.00658 -0.00937 15 7D-1 -0.00100 -0.00660 0.01774 -0.01885 -0.00988 16 7D+2 -0.06285 0.00192 0.00675 -0.00879 0.01768 17 7D-2 0.00388 -0.00383 0.00606 -0.01786 0.03089 18 8D 0 -0.00552 0.00039 -0.00279 0.00055 -0.00301 19 8D+1 0.00269 -0.00002 0.00180 -0.00007 -0.00481 20 8D-1 -0.00117 -0.00226 0.00323 -0.00334 -0.00465 21 8D+2 -0.01667 -0.00090 0.00220 -0.00197 0.00406 22 8D-2 0.00170 -0.00018 0.00031 -0.00370 0.01064 23 2 Cu 1S -0.00012 0.00242 0.00005 0.00119 -0.00246 24 2S 0.00000 0.02715 -0.00893 0.00010 0.07447 25 3S 0.04299 0.05486 -0.00634 -0.01879 0.84705 26 4PX -0.03577 -0.00795 0.01312 0.03994 0.01102 27 4PY -0.02261 -0.00838 0.00430 0.00528 -0.00508 28 4PZ 0.01600 0.04117 0.00706 0.03815 -0.01789 29 5PX 0.15321 -0.01774 -0.02389 -0.18937 -0.06607 30 5PY 0.06403 0.06306 -0.03314 -0.04324 0.08221 31 5PZ -0.05767 -0.17836 -0.02598 -0.20069 0.09507 32 6PX -0.27565 0.08215 0.07222 -0.28346 -0.00211 33 6PY 0.01463 -0.47956 0.09181 -0.32967 -0.28186 34 6PZ 0.18674 -0.26362 0.06986 -0.64351 0.28466 35 7D 0 0.01633 -0.03347 -0.02110 0.00654 -0.00763 36 7D+1 -0.00956 -0.00766 0.02412 0.00233 0.00067 37 7D-1 0.00076 -0.00979 0.01964 -0.03312 -0.01673 38 7D+2 0.04115 -0.01260 0.01600 -0.00266 -0.00485 39 7D-2 0.00469 -0.02857 0.02434 0.00250 0.01901 40 8D 0 0.00224 -0.00190 -0.00179 0.00047 -0.00508 41 8D+1 -0.00599 -0.00194 0.00234 0.00026 -0.00125 42 8D-1 0.00070 0.00299 0.00406 -0.00221 -0.00472 43 8D+2 0.00943 -0.00075 0.00071 -0.00173 -0.00515 44 8D-2 -0.00238 -0.00546 0.00457 0.00301 0.00570 45 3 Cu 1S -0.00080 -0.00582 0.00120 -0.00063 -0.00498 46 2S 0.00434 -0.09480 0.02238 -0.00731 -0.16385 47 3S -0.22305 -0.15314 0.07482 0.05226 -0.67315 48 4PX 0.01142 0.00329 0.02765 0.00514 0.01178 49 4PY 0.04149 0.03617 -0.01514 -0.02108 0.00611 50 4PZ -0.00745 0.00635 0.04663 -0.01151 -0.00628 51 5PX -0.04539 -0.02718 -0.12899 -0.03089 -0.06154 52 5PY -0.18466 -0.19503 0.07970 0.09534 0.01278 53 5PZ 0.03116 -0.01537 -0.22416 0.06063 0.03534 54 6PX -0.11285 0.07461 -0.43343 0.02322 0.90984 55 6PY -0.61340 -0.59900 0.30335 0.38134 0.05269 56 6PZ 0.00857 -0.14094 -0.60437 0.19880 -0.44676 57 7D 0 -0.01238 0.00850 -0.02010 -0.00055 0.01344 58 7D+1 -0.02237 -0.00127 0.01374 -0.00238 0.02924 59 7D-1 0.00061 -0.03967 0.00533 -0.04836 0.02008 60 7D+2 0.00525 0.02401 0.00634 -0.00775 -0.01486 61 7D-2 0.00989 0.01179 -0.00746 -0.04031 -0.00344 62 8D 0 -0.00062 0.00267 0.00020 -0.00162 0.00641 63 8D+1 -0.00329 0.00000 -0.00062 0.00112 0.00867 64 8D-1 0.00096 -0.00734 0.00054 -0.00954 0.00635 65 8D+2 0.00284 0.00440 -0.00145 -0.00220 -0.00085 66 8D-2 0.00026 0.00046 -0.00040 -0.00640 -0.00593 67 4 Cu 1S -0.00317 -0.00076 0.00204 -0.00321 -0.00585 68 2S -0.05653 0.02546 0.02544 -0.07462 -0.02281 69 3S -0.25825 0.22787 0.01937 -0.41864 0.18089 70 4PX -0.02059 0.00678 0.02626 -0.00783 -0.00470 71 4PY 0.00160 0.02114 -0.02244 -0.03299 -0.00518 72 4PZ -0.01548 -0.01571 -0.03870 -0.01086 -0.01059 73 5PX 0.09196 -0.00918 -0.13533 0.04295 0.04053 74 5PY 0.00496 -0.10098 0.11377 0.15277 0.00724 75 5PZ 0.06419 0.06274 0.18290 0.05588 0.08302 76 6PX 0.29026 0.09689 -0.46912 0.02529 -0.45985 77 6PY -0.06652 -0.40956 0.35874 0.66490 0.19913 78 6PZ 0.27594 -0.01062 0.65778 0.04613 0.07339 79 7D 0 -0.02339 0.00593 0.02416 0.01165 0.00317 80 7D+1 0.03030 -0.00692 0.01064 0.00136 -0.00796 81 7D-1 0.05251 -0.01673 -0.00311 0.00844 -0.00126 82 7D+2 0.01109 0.00617 -0.02113 0.01683 -0.04575 83 7D-2 -0.01374 -0.01484 0.01601 0.02872 -0.00432 84 8D 0 -0.00455 -0.00137 0.00182 0.00253 0.00150 85 8D+1 0.00365 -0.00305 -0.00048 -0.00196 -0.00152 86 8D-1 0.01152 -0.00321 -0.00321 0.00320 -0.00111 87 8D+2 0.00305 0.00245 -0.00282 0.00331 -0.00859 88 8D-2 -0.00157 -0.00190 0.00177 0.00183 -0.00132 89 5 Cu 1S -0.00244 -0.00074 -0.00156 0.00025 -0.00747 90 2S -0.05800 0.04256 -0.04273 0.02849 -0.04515 91 3S -0.32070 0.43983 -0.23620 0.31168 0.11281 92 4PX -0.00831 -0.01448 -0.04601 0.01068 0.00606 93 4PY -0.00779 0.04311 0.00561 0.00433 -0.01414 94 4PZ 0.01906 -0.00368 0.00360 -0.00633 0.01850 95 5PX 0.03716 0.08288 0.21477 -0.06380 -0.03883 96 5PY 0.03997 -0.20733 -0.03038 -0.01133 0.04878 97 5PZ -0.08184 0.00079 -0.01544 0.02060 -0.12636 98 6PX 0.07099 0.39736 0.68130 -0.50910 -0.15547 99 6PY 0.10922 -0.63977 -0.00816 0.05805 0.30312 100 6PZ -0.30037 0.03572 -0.01635 0.12152 0.25243 101 7D 0 0.02722 -0.01110 0.00823 -0.01467 -0.02900 102 7D+1 -0.01393 -0.01514 -0.02769 0.01384 0.01498 103 7D-1 -0.01688 0.03389 -0.00411 -0.00368 -0.00215 104 7D+2 -0.03140 -0.01754 0.00372 -0.03992 -0.00572 105 7D-2 -0.04691 -0.00280 -0.00736 -0.01251 0.00430 106 8D 0 0.00470 -0.00159 0.00178 -0.00176 -0.00679 107 8D+1 -0.00325 -0.00218 -0.00062 0.00348 0.00253 108 8D-1 -0.00370 0.00357 -0.00234 -0.00153 0.00090 109 8D+2 -0.00459 -0.00397 0.00070 -0.00744 -0.00039 110 8D-2 -0.00999 0.00082 -0.00346 -0.00011 -0.00002 111 6 Cu 1S 0.00489 0.00100 -0.00040 -0.00102 -0.00396 112 2S 0.07619 0.03249 -0.02832 -0.01332 -0.00530 113 3S 0.03747 0.08256 -0.12420 -0.05779 0.47653 114 4PX 0.00795 -0.01352 -0.00716 0.03040 -0.01221 115 4PY 0.00177 -0.02781 -0.00151 -0.00309 0.01351 116 4PZ 0.03693 -0.02291 -0.01365 -0.00507 0.00590 117 5PX -0.03969 0.06900 0.03251 -0.13999 0.08529 118 5PY 0.00634 0.12975 0.00458 0.01875 -0.08373 119 5PZ -0.18873 0.10051 0.06504 0.02628 -0.00479 120 6PX -0.13792 0.19712 0.06439 -0.46070 0.55311 121 6PY 0.02237 0.25672 0.06641 0.15318 -0.02871 122 6PZ -0.44684 0.23149 0.18984 0.15228 -0.46258 123 7D 0 -0.01512 -0.00097 0.01689 0.01711 -0.01490 124 7D+1 0.01159 -0.00443 0.04570 -0.00302 0.00092 125 7D-1 0.02225 -0.00144 0.01058 0.02011 0.03448 126 7D+2 0.02546 0.02262 -0.03163 -0.01658 0.00561 127 7D-2 0.01736 -0.01586 0.02201 0.02703 -0.00809 128 8D 0 -0.00028 -0.00368 0.00355 0.00245 -0.00117 129 8D+1 0.00429 -0.00043 0.00810 0.00072 0.00076 130 8D-1 0.00310 0.00012 0.00350 0.00314 0.00481 131 8D+2 0.00565 0.00278 -0.00604 -0.00336 0.00182 132 8D-2 0.00251 -0.00348 0.00476 0.00401 -0.00116 133 7 Cu 1S 0.00296 -0.00333 0.00091 -0.00010 -0.00056 134 2S 0.07078 -0.08564 0.02526 0.00715 -0.14607 135 3S 0.38454 -0.28156 0.06171 0.03725 -1.07585 136 4PX 0.05162 0.01599 -0.00998 -0.00374 -0.01419 137 4PY -0.02859 -0.02363 0.00741 0.00287 -0.00620 138 4PZ -0.02050 -0.00491 -0.00324 0.00934 0.00365 139 5PX -0.24678 -0.06188 0.05034 0.00029 0.04468 140 5PY 0.14557 0.09557 -0.03428 -0.01659 -0.01542 141 5PZ 0.09993 0.01250 0.02941 -0.05140 0.00112 142 6PX -0.52259 -0.09020 0.18594 -0.22319 -0.59531 143 6PY 0.34156 0.09957 -0.03752 0.04127 -0.48970 144 6PZ 0.33901 0.02862 0.18538 -0.29846 0.46279 145 7D 0 0.01480 -0.02349 0.02502 -0.01021 0.03066 146 7D+1 0.01651 -0.02672 -0.00517 0.03692 0.03036 147 7D-1 0.01643 -0.00430 0.02120 -0.03264 0.01557 148 7D+2 -0.00562 0.00152 -0.00894 0.01607 -0.00092 149 7D-2 -0.02024 -0.00029 0.01376 -0.01119 -0.01455 150 8D 0 0.00187 -0.00341 0.00340 -0.00077 0.00685 151 8D+1 -0.00164 -0.00711 0.00030 0.00681 0.00734 152 8D-1 0.00336 -0.00020 0.00327 -0.00495 0.00510 153 8D+2 0.00404 0.00455 -0.00219 0.00077 0.00075 154 8D-2 -0.00171 -0.00070 0.00211 -0.00269 -0.00793 155 8 Cu 1S 0.00378 -0.00037 -0.00023 -0.00123 -0.00435 156 2S 0.04818 0.01930 0.00376 -0.01593 -0.01482 157 3S -0.11672 0.14683 0.07080 0.12560 0.40883 158 4PX -0.02642 -0.01709 -0.00718 -0.03904 0.00702 159 4PY 0.01250 -0.00458 0.01238 0.02343 0.00795 160 4PZ -0.03284 0.02610 -0.02265 0.01027 -0.00066 161 5PX 0.13399 0.08557 0.03030 0.18165 -0.03450 162 5PY -0.04833 0.01779 -0.05679 -0.11768 -0.05040 163 5PZ 0.16457 -0.12654 0.10416 -0.06170 -0.03261 164 6PX 0.34072 0.34622 0.05184 0.65104 0.35348 165 6PY -0.10351 -0.07005 -0.12964 -0.34624 0.14150 166 6PZ 0.32243 -0.30959 0.28878 -0.03025 0.02682 167 7D 0 0.01455 0.00882 -0.01934 0.00373 0.00191 168 7D+1 -0.02041 -0.04038 -0.03149 0.00887 -0.01132 169 7D-1 -0.01867 0.03942 0.00991 -0.00232 -0.02039 170 7D+2 -0.00090 0.01669 0.01839 -0.02789 0.00144 171 7D-2 -0.00404 -0.00380 -0.00023 -0.01228 -0.03213 172 8D 0 0.00432 0.00121 -0.00280 0.00053 0.00168 173 8D+1 -0.00087 -0.00829 -0.00531 0.00404 -0.00144 174 8D-1 -0.00231 0.00672 0.00299 -0.00161 -0.00252 175 8D+2 0.00131 0.00312 0.00432 -0.00092 0.00051 176 8D-2 -0.00042 -0.00048 0.00126 -0.00052 -0.00598 177 9 C 1S -0.01152 0.01110 -0.00534 -0.01218 0.01764 178 2S 0.03406 -0.03499 0.01508 0.02801 -0.03921 179 3S 0.07826 -0.10194 0.03709 0.06342 -0.16084 180 4PX -0.15178 -0.07190 0.06020 0.10563 -0.00172 181 4PY -0.04694 -0.09810 0.03423 -0.01047 0.01015 182 4PZ 0.06716 -0.00967 -0.00908 -0.02330 -0.04117 183 5PX -0.08922 -0.05252 0.03491 0.07426 0.00778 184 5PY -0.04943 -0.04311 0.00415 -0.02224 -0.00192 185 5PZ 0.03357 -0.01427 -0.01583 -0.04728 -0.02962 186 10 O 1S -0.00318 0.02108 -0.00074 0.02187 0.00288 187 2S 0.00816 -0.05429 0.00254 -0.05498 -0.00609 188 3S 0.01674 -0.12773 -0.00031 -0.14423 -0.02129 189 4PX 0.04963 0.03126 -0.02640 -0.00963 -0.00958 190 4PY 0.01304 0.00028 -0.02140 -0.03542 0.00894 191 4PZ -0.02830 -0.00015 0.00178 -0.01956 0.02126 192 5PX 0.04435 0.02925 -0.01933 -0.01795 -0.00373 193 5PY 0.01566 0.01264 -0.01380 -0.02241 0.00932 194 5PZ -0.02883 0.01385 -0.00343 -0.00265 0.02600 101 102 103 104 105 V V V V V EIGENVALUES -- 0.03675 0.03836 0.04050 0.04359 0.05377 1 1 Cu 1S 0.00216 0.00003 0.00053 -0.00198 -0.00006 2 2S 0.14185 0.00580 0.09099 0.04977 -0.00408 3 3S 1.47492 0.07196 0.95850 0.62702 -0.05123 4 4PX 0.00754 0.00197 0.00403 0.00428 -0.02499 5 4PY -0.01064 0.00064 -0.00979 -0.01419 0.00310 6 4PZ -0.00338 0.00176 -0.00220 -0.00864 -0.04555 7 5PX -0.03630 -0.00665 -0.01904 -0.01483 0.14473 8 5PY 0.04240 -0.00833 0.06102 0.08744 -0.01619 9 5PZ 0.00681 -0.00018 0.00510 0.05238 0.26318 10 6PX -0.51945 0.00909 0.80144 -0.11451 2.54872 11 6PY -0.03625 -0.05398 1.96925 1.40239 0.08552 12 6PZ 0.65392 0.10438 -0.23577 -0.34738 4.52292 13 7D 0 -0.02173 0.03812 0.02081 0.00409 0.02842 14 7D+1 -0.00900 -0.02767 -0.00236 0.03497 -0.01550 15 7D-1 -0.00537 -0.04688 0.01729 0.02059 0.02390 16 7D+2 -0.03558 -0.01838 0.04100 -0.03151 -0.01426 17 7D-2 0.00604 -0.02552 -0.02876 -0.03500 0.01582 18 8D 0 -0.00672 0.01154 0.00561 0.00021 0.00815 19 8D+1 -0.00211 -0.00843 -0.00036 0.00918 -0.00447 20 8D-1 -0.00158 -0.01334 0.00413 0.00393 0.00548 21 8D+2 -0.01178 -0.00577 0.01076 -0.00919 -0.00401 22 8D-2 0.00269 -0.00719 -0.00625 -0.00778 0.00382 23 2 Cu 1S -0.00590 -0.00005 -0.00473 -0.00047 -0.00031 24 2S -0.08393 0.00532 -0.05884 -0.09768 -0.00094 25 3S 0.16051 0.09713 0.36749 -1.19114 -0.01963 26 4PX -0.01556 0.00204 0.00440 -0.01058 -0.01257 27 4PY -0.00459 0.00009 0.00649 0.01394 -0.00245 28 4PZ 0.01270 0.00131 -0.00119 0.00436 -0.02222 29 5PX 0.10932 -0.00441 0.00412 -0.04727 0.07422 30 5PY -0.08663 -0.00271 -0.03203 -0.00279 0.02304 31 5PZ -0.05824 -0.01575 0.00505 0.00785 0.12970 32 6PX 0.13400 -0.02113 -0.50095 0.79890 -0.48500 33 6PY 0.55441 0.06751 0.16111 -1.28769 -0.01618 34 6PZ -0.34486 0.05239 0.13964 -0.17895 -0.70993 35 7D 0 0.03130 0.00406 0.01352 0.01495 -0.02082 36 7D+1 0.00586 -0.00188 0.01778 0.01767 0.01285 37 7D-1 -0.01047 0.00127 -0.00609 -0.01953 -0.03103 38 7D+2 0.04117 -0.00527 0.00260 0.01979 0.00472 39 7D-2 0.02883 0.00431 0.01993 -0.00470 -0.02118 40 8D 0 0.00371 -0.00029 -0.00080 0.01128 -0.00296 41 8D+1 -0.00026 -0.00034 0.00225 0.00438 0.00163 42 8D-1 -0.00054 0.00001 -0.00229 -0.00127 -0.00546 43 8D+2 0.00726 -0.00151 -0.00351 0.01413 0.00068 44 8D-2 -0.00127 0.00046 0.00349 0.00160 -0.00380 45 3 Cu 1S 0.00067 0.00006 0.00113 -0.00521 -0.00054 46 2S 0.08392 -0.01167 -0.03644 0.07798 -0.00244 47 3S 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4 Cu 1S -0.00281 -0.00137 -0.00039 -0.00146 -0.00366 68 2S 0.02011 0.10053 -0.14152 -0.00300 0.06986 69 3S 0.31296 1.09329 -1.12800 0.27654 1.68784 70 4PX -0.02521 -0.00315 -0.01276 0.00691 0.03076 71 4PY 0.00286 0.01150 0.00729 0.00887 -0.01557 72 4PZ 0.00602 -0.00763 0.00360 -0.01717 0.00188 73 5PX 0.13499 0.07531 0.04050 0.01148 -0.11764 74 5PY 0.00014 0.00131 -0.05796 -0.00925 0.07608 75 5PZ -0.04278 0.02219 -0.02405 0.09304 0.01480 76 6PX 0.36430 0.76527 -0.74226 -0.22847 0.78210 77 6PY -0.24297 -0.21052 -0.32707 -0.27290 -0.10171 78 6PZ -0.37183 0.49406 -0.57599 0.22651 -0.10052 79 7D 0 0.00492 -0.01147 0.01241 -0.01896 -0.01317 80 7D+1 -0.03549 -0.00052 -0.03326 -0.01648 0.00115 81 7D-1 -0.00912 0.00306 0.01156 0.00830 0.00300 82 7D+2 0.00026 0.01270 -0.00462 -0.01895 0.03274 83 7D-2 0.00129 0.02682 -0.00601 0.00617 -0.02124 84 8D 0 -0.00040 -0.00698 0.00518 -0.00508 -0.00495 85 8D+1 -0.00722 -0.00142 -0.00702 -0.00376 0.00342 86 8D-1 -0.00306 -0.00174 0.00435 0.00006 -0.00088 87 8D+2 -0.00275 0.00292 -0.00299 -0.00255 0.01045 88 8D-2 0.00409 0.01303 -0.00445 0.00433 -0.00308 89 5 Cu 1S -0.00124 0.00117 0.00024 -0.00315 0.00347 90 2S 0.03569 -0.11602 -0.12097 -0.04389 -0.07025 91 3S 0.32588 -1.26426 -0.99349 -0.01498 -1.66530 92 4PX -0.01743 -0.00697 -0.00829 0.01770 -0.00902 93 4PY 0.00834 -0.01234 0.01175 0.00013 0.01554 94 4PZ 0.01295 -0.00545 0.00736 0.01613 0.02824 95 5PX 0.09730 -0.01435 0.03672 -0.06975 0.04782 96 5PY -0.02416 -0.00284 -0.07178 0.02123 -0.08084 97 5PZ -0.06647 0.07737 -0.01905 -0.11687 -0.10326 98 6PX 0.40713 0.07230 0.06389 -0.18234 -0.60599 99 6PY -0.31039 0.21478 -0.43290 -0.17515 0.08531 100 6PZ -0.06128 1.04547 0.85299 0.12074 0.66757 101 7D 0 -0.03223 -0.01178 -0.03105 -0.01866 -0.02445 102 7D+1 -0.01181 0.01556 -0.00641 -0.01310 0.02387 103 7D-1 0.00863 0.02502 -0.00005 -0.01163 -0.01715 104 7D+2 0.00686 0.00138 0.01299 -0.00034 -0.01256 105 7D-2 0.00594 -0.01227 -0.01369 -0.00074 0.01463 106 8D 0 -0.00702 -0.00231 -0.00746 -0.00565 -0.01006 107 8D+1 -0.00180 0.00787 0.00104 -0.00432 0.00607 108 8D-1 -0.00097 0.01069 0.00103 -0.00315 -0.00298 109 8D+2 -0.00113 0.00264 0.00299 0.00015 -0.00177 110 8D-2 0.00515 -0.00901 -0.00494 0.00050 0.00062 111 6 Cu 1S -0.00079 0.00124 -0.00102 -0.00047 -0.00285 112 2S -0.10308 -0.14358 0.03636 -0.06266 0.04700 113 3S -0.79463 -1.33808 0.27553 -0.62782 1.16123 114 4PX 0.01948 0.01309 -0.00853 -0.02137 0.01805 115 4PY 0.01302 0.00003 -0.00474 0.00607 -0.02522 116 4PZ -0.02086 -0.00059 -0.01911 0.00841 0.00529 117 5PX -0.07781 -0.01787 0.01364 0.13315 -0.07012 118 5PY -0.02719 0.05499 0.00476 0.00086 0.12805 119 5PZ 0.08833 -0.02150 0.08919 -0.04514 -0.01187 120 6PX -0.56342 -0.61369 -0.47326 -0.17990 -0.01904 121 6PY 0.87889 0.64526 -0.22640 0.17335 -0.67532 122 6PZ -0.05477 -0.89041 0.15826 -0.76486 -0.17485 123 7D 0 0.01473 -0.00640 -0.02023 -0.01114 -0.00976 124 7D+1 -0.01290 -0.01106 -0.03024 -0.00274 0.00403 125 7D-1 0.02299 0.01649 -0.00146 0.02794 -0.00513 126 7D+2 0.03002 0.00908 0.00982 -0.00993 -0.02963 127 7D-2 0.01391 -0.01054 0.03111 0.01337 -0.02526 128 8D 0 0.00402 0.00266 -0.00747 0.00031 -0.00210 129 8D+1 -0.00214 -0.00070 -0.00716 -0.00028 0.00182 130 8D-1 0.00985 0.00712 0.00078 0.00659 -0.00447 131 8D+2 0.00731 0.00289 0.00205 -0.00063 -0.00862 132 8D-2 -0.00140 -0.01003 0.00961 0.00116 -0.00765 133 7 Cu 1S 0.00277 0.00017 -0.00214 -0.00302 -0.00010 134 2S -0.04843 0.00251 0.12210 0.03817 -0.00418 135 3S -0.60973 -0.01333 1.47696 0.90960 -0.02506 136 4PX 0.01192 0.00762 -0.00074 0.00210 -0.00820 137 4PY -0.00384 -0.00007 -0.00473 -0.01249 -0.00091 138 4PZ -0.00361 0.01604 0.00058 -0.00645 -0.00841 139 5PX -0.08605 -0.04031 0.00318 0.01150 0.05396 140 5PY -0.00082 -0.00153 0.04152 0.06844 0.00449 141 5PZ 0.02785 -0.07814 -0.00371 0.02643 0.06007 142 6PX -0.28523 0.28352 0.08134 0.88177 -0.44208 143 6PY -0.89930 0.00958 0.80250 -0.01673 -0.04187 144 6PZ 0.05796 0.56156 -0.14720 -0.31388 -0.94810 145 7D 0 0.00078 -0.00684 -0.00565 0.01225 0.02359 146 7D+1 -0.01542 0.00808 0.00572 -0.01786 -0.01648 147 7D-1 0.02131 0.03628 0.00393 -0.00132 -0.01781 148 7D+2 0.02684 0.00384 -0.01369 0.03090 -0.01138 149 7D-2 -0.04777 0.01867 -0.01691 0.01808 -0.00798 150 8D 0 0.00184 -0.00111 -0.00038 0.00122 0.00481 151 8D+1 -0.00269 0.00165 0.00095 -0.00491 -0.00340 152 8D-1 0.00388 0.00774 -0.00014 -0.00033 -0.00464 153 8D+2 0.00681 0.00085 -0.00167 0.00642 -0.00238 154 8D-2 -0.00778 0.00381 -0.00124 0.00149 -0.00286 155 8 Cu 1S -0.00026 -0.00132 -0.00041 -0.00144 0.00277 156 2S -0.10164 0.15393 0.02314 -0.05279 -0.03897 157 3S -0.83351 1.48514 0.10833 -0.47178 -1.09181 158 4PX 0.01598 -0.00587 0.00680 -0.00017 -0.00714 159 4PY 0.01709 -0.00032 -0.00348 0.00386 0.02091 160 4PZ -0.00060 0.01124 0.01861 0.01095 0.01877 161 5PX -0.06308 -0.01947 -0.04120 0.02019 0.03839 162 5PY -0.05338 -0.06168 0.00252 0.01025 -0.11127 163 5PZ -0.00587 -0.02648 -0.06933 -0.07029 -0.07011 164 6PX 0.01644 -0.50217 -0.20025 0.08694 0.01730 165 6PY 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0.14061 0.00050 185 5PZ 0.00108 0.00267 0.01486 -0.06893 0.01183 186 10 O 1S -0.00260 -0.00212 -0.00227 0.02088 0.00828 187 2S 0.00771 0.00557 0.00598 -0.05268 -0.02308 188 3S 0.00705 0.01283 0.01152 -0.12792 -0.04031 189 4PX 0.01798 -0.00935 -0.00165 0.01927 0.00382 190 4PY -0.02371 -0.00458 -0.01832 -0.01057 0.00014 191 4PZ -0.02477 0.00285 -0.00989 0.02775 0.01203 192 5PX 0.00646 -0.00514 0.00491 0.02750 0.00051 193 5PY -0.01442 -0.00134 -0.00687 -0.02209 0.00088 194 5PZ -0.03074 -0.00011 -0.01925 0.05736 0.00945 106 107 108 109 110 V V V V V EIGENVALUES -- 0.05599 0.05763 0.06460 0.06916 0.07188 1 1 Cu 1S 0.00019 -0.00031 0.00002 0.00154 0.00040 2 2S -0.02011 0.02209 0.00458 -0.00886 -0.01414 3 3S -0.24472 0.17608 0.01391 -0.43589 -0.26423 4 4PX 0.05083 0.00086 0.01319 -0.03070 -0.02077 5 4PY 0.03228 0.02836 -0.00488 -0.03391 -0.00605 6 4PZ -0.02320 -0.00311 0.03497 0.02125 -0.00486 7 5PX -0.26321 0.02076 -0.07506 0.26545 0.13767 8 5PY -0.18036 -0.09310 0.04782 0.30726 0.05923 9 5PZ 0.11237 0.00750 -0.21111 -0.17357 0.01397 10 6PX 1.00548 6.32889 1.97616 5.42613 0.92820 11 6PY 5.81586 0.92568 0.55399 9.54432 2.68432 12 6PZ -0.47296 -3.71835 2.28724 -3.26564 -1.00902 13 7D 0 0.01562 -0.03063 0.02410 0.00181 0.00115 14 7D+1 0.01745 -0.04012 -0.01480 0.00366 0.01516 15 7D-1 -0.00302 0.02663 0.02971 0.00184 -0.01705 16 7D+2 0.00689 -0.00720 -0.01559 -0.00211 0.00534 17 7D-2 0.00589 -0.04262 0.01476 -0.00255 0.00372 18 8D 0 0.00328 -0.00744 0.00582 0.00051 0.00037 19 8D+1 0.00353 -0.00897 -0.00351 0.00040 0.00381 20 8D-1 -0.00014 0.00582 0.00658 0.00127 -0.00422 21 8D+2 0.00131 -0.00235 -0.00358 -0.00021 0.00122 22 8D-2 0.00057 -0.00962 0.00375 -0.00139 0.00042 23 2 Cu 1S -0.00337 -0.00030 -0.00113 -0.00467 -0.00002 24 2S 0.01834 -0.09907 -0.01287 -0.01540 0.03526 25 3S 1.41896 -1.38853 -0.26417 1.08732 1.03260 26 4PX 0.01115 0.02206 -0.01377 -0.00316 0.01491 27 4PY 0.00787 0.01889 -0.00009 -0.00022 -0.00599 28 4PZ -0.00926 -0.01022 -0.02561 -0.00566 0.01934 29 5PX -0.05699 -0.17908 0.04829 0.04284 -0.06651 30 5PY -0.08101 -0.01916 0.04452 0.08041 0.02927 31 5PZ 0.06029 0.07860 0.14525 0.04497 -0.09911 32 6PX -1.25657 -0.56950 0.13738 -2.23857 -1.49358 33 6PY -0.10022 -1.27605 -0.05214 0.33565 -0.28721 34 6PZ 0.72657 0.31368 0.57136 1.30244 -1.17093 35 7D 0 -0.00526 0.00901 0.01392 0.00123 0.00097 36 7D+1 0.00777 0.00242 -0.00783 -0.01239 -0.01315 37 7D-1 0.01117 -0.03255 0.00707 0.01642 -0.02284 38 7D+2 -0.03153 0.01466 -0.00067 0.01127 0.00268 39 7D-2 -0.00296 0.04335 0.00039 -0.00239 -0.01636 40 8D 0 -0.00498 0.00811 0.00250 -0.00341 -0.00250 41 8D+1 0.00399 0.00528 -0.00026 -0.00339 -0.00313 42 8D-1 0.00248 -0.00666 -0.00123 -0.00008 0.00008 43 8D+2 -0.01304 0.00711 0.00245 -0.00031 -0.00242 44 8D-2 -0.00451 0.01347 0.00169 -0.00073 -0.00288 45 3 Cu 1S -0.00087 0.00187 -0.00009 0.00075 0.00027 46 2S 0.07264 -0.00051 -0.00665 -0.05064 -0.00242 47 3S 0.50267 -1.14951 -0.14645 -2.15800 -0.34536 48 4PX -0.04403 -0.01152 0.00158 0.02851 0.00242 49 4PY -0.00525 -0.03528 0.00101 -0.00265 -0.00179 50 4PZ 0.02766 0.00539 -0.00872 -0.01102 -0.02306 51 5PX 0.24515 0.09181 -0.00658 -0.07981 -0.00424 52 5PY 0.01222 0.13627 -0.00212 0.08246 0.02567 53 5PZ -0.15532 -0.04548 0.04081 0.01348 0.10750 54 6PX -0.13226 0.30102 -0.40301 1.12325 1.78101 55 6PY -0.89397 0.15933 -0.41444 -2.33212 0.06170 56 6PZ -0.01897 -0.03539 -0.91216 -0.97518 2.00823 57 7D 0 -0.00560 -0.01672 -0.00729 -0.01341 0.02712 58 7D+1 -0.02134 0.00008 0.00494 0.00853 -0.00991 59 7D-1 0.01080 0.00137 0.00832 -0.01278 -0.00103 60 7D+2 0.01262 -0.03079 -0.00263 -0.02257 -0.01511 61 7D-2 -0.01804 0.00105 0.01516 0.02581 -0.01415 62 8D 0 -0.00216 -0.00482 -0.00118 0.00371 0.00422 63 8D+1 -0.00983 -0.00050 0.00245 0.00979 0.00168 64 8D-1 0.00188 -0.00087 0.00175 -0.00090 -0.00007 65 8D+2 0.00724 -0.00813 -0.00109 -0.00396 -0.00137 66 8D-2 -0.00266 0.00180 0.00179 0.00285 -0.00248 67 4 Cu 1S -0.00094 -0.00247 -0.00080 -0.00175 -0.00141 68 2S -0.05676 0.01332 -0.03165 0.04039 -0.00970 69 3S -0.43402 1.09351 -0.38323 1.66786 0.07882 70 4PX -0.01743 -0.01546 -0.03580 0.01889 0.02451 71 4PY 0.00889 0.02301 -0.02259 0.01719 -0.00488 72 4PZ -0.03097 0.01819 -0.02143 -0.00287 -0.00995 73 5PX 0.10035 0.13772 0.19636 0.00125 -0.10637 74 5PY -0.06311 -0.12582 0.11801 -0.07527 0.03132 75 5PZ 0.18040 -0.07768 0.11044 0.04115 0.05888 76 6PX -0.29691 0.10013 0.23982 -0.15352 -0.14451 77 6PY -1.61604 -0.90401 0.51154 -2.69100 0.00482 78 6PZ 0.58664 1.17848 0.82128 1.91303 1.68827 79 7D 0 -0.01078 0.01463 0.01743 0.01365 -0.00685 80 7D+1 -0.01829 0.01923 0.01177 0.01697 0.02868 81 7D-1 -0.00352 0.01929 0.02192 -0.03359 0.00587 82 7D+2 0.00816 -0.00218 0.00168 -0.01001 -0.00613 83 7D-2 0.00134 0.00773 -0.00723 -0.01662 0.00450 84 8D 0 -0.00082 0.00090 0.00367 -0.00069 -0.00305 85 8D+1 -0.00787 0.00354 -0.00203 0.00564 0.00481 86 8D-1 0.00395 0.00470 0.00329 -0.00755 0.00020 87 8D+2 0.00044 -0.00012 -0.00293 0.00016 0.00243 88 8D-2 0.00220 0.00465 -0.00221 -0.00039 0.00070 89 5 Cu 1S -0.00068 -0.00272 -0.00002 -0.00184 -0.00017 90 2S -0.04144 0.00278 0.04793 0.02781 -0.00016 91 3S -0.22973 0.97924 0.90732 1.43078 0.12351 92 4PX 0.02043 -0.02580 0.00415 0.01625 -0.00986 93 4PY 0.00938 0.02514 0.02646 0.00864 0.00402 94 4PZ 0.02204 0.01020 -0.04651 -0.01589 0.00451 95 5PX -0.12104 0.15112 -0.01757 -0.05768 0.04977 96 5PY -0.06283 -0.14018 -0.13055 -0.02514 -0.01372 97 5PZ -0.14039 -0.10886 0.22258 -0.01561 -0.04694 98 6PX -0.70160 -0.99334 0.10373 -2.38500 1.36089 99 6PY -1.70989 -1.09213 -0.74200 -2.32791 -1.67801 100 6PZ -0.11533 -0.67835 0.45184 -1.28184 -0.19825 101 7D 0 -0.00537 0.00998 -0.00831 0.01483 0.00045 102 7D+1 -0.02353 0.02117 -0.00771 0.02834 -0.01487 103 7D-1 0.00344 -0.01641 0.00829 0.02393 0.02627 104 7D+2 0.00290 0.00283 -0.01158 -0.00876 0.02268 105 7D-2 0.00397 -0.01380 0.02641 0.01020 0.00801 106 8D 0 -0.00372 0.00121 0.00505 0.00671 0.00026 107 8D+1 -0.00571 0.00271 -0.00202 0.00229 -0.00074 108 8D-1 -0.00330 -0.00653 0.00035 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-0.05187 91 3S -0.06564 -1.17765 -0.41544 -0.14217 -1.56344 92 4PX 0.01836 0.00583 -0.01736 0.02550 -0.01003 93 4PY -0.00600 0.02032 -0.01541 0.02718 -0.00015 94 4PZ -0.00700 -0.05016 0.01518 0.01093 0.02555 95 5PX -0.10749 -0.03207 0.11349 -0.14872 0.03757 96 5PY 0.05153 -0.11957 0.09019 -0.16556 -0.01062 97 5PZ 0.00145 0.28703 -0.08524 -0.08925 -0.06954 98 6PX 0.23433 0.12339 -0.26760 -2.12610 -2.06275 99 6PY -1.13970 0.33832 -0.80267 -4.13359 -2.64583 100 6PZ -0.75983 -1.33345 -0.17887 -0.79151 0.03407 101 7D 0 0.01526 0.03684 0.00832 0.00451 0.01784 102 7D+1 -0.00582 -0.02408 0.00864 0.00325 0.01496 103 7D-1 0.01014 -0.02792 0.03110 0.00317 0.02398 104 7D+2 -0.00352 0.00399 -0.00291 0.00284 0.01176 105 7D-2 -0.00045 -0.00601 -0.00409 -0.01108 -0.03304 106 8D 0 0.00382 0.01290 -0.00044 -0.00042 -0.00028 107 8D+1 -0.00287 -0.00644 0.00388 -0.00270 0.00472 108 8D-1 0.00177 -0.00824 0.00794 -0.00310 0.00445 109 8D+2 0.00018 0.00090 0.00019 0.00181 0.00255 110 8D-2 0.00105 -0.00124 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0.01312 0.03584 -0.00460 0.00321 0.03064 14 7D+1 -0.00475 -0.01628 0.03588 0.00391 -0.02300 15 7D-1 -0.00589 -0.01495 0.00336 -0.00388 -0.04945 16 7D+2 0.03034 -0.01669 -0.01447 -0.01443 -0.02153 17 7D-2 0.01280 -0.00163 0.00909 -0.00448 -0.02849 18 8D 0 0.00337 0.01045 -0.00101 0.00069 0.00965 19 8D+1 -0.00364 -0.00525 0.00932 0.00079 -0.00711 20 8D-1 -0.00063 -0.00737 0.00081 -0.00103 -0.01424 21 8D+2 0.01080 -0.00418 -0.00194 -0.00406 -0.00674 22 8D-2 0.00250 -0.00128 0.00429 -0.00245 -0.00908 23 2 Cu 1S -0.00107 -0.00008 0.00266 0.00222 0.00177 24 2S 0.04109 -0.00555 -0.06996 -0.01330 0.00457 25 3S 1.27429 -0.20867 -0.50118 0.65027 0.72121 26 4PX 0.04188 -0.00517 0.01183 0.03755 0.01525 27 4PY 0.02408 -0.00141 -0.01812 -0.00354 -0.00070 28 4PZ -0.01351 -0.03222 -0.03576 0.06024 0.03147 29 5PX -0.37282 -0.00286 -0.03937 -0.27152 -0.12671 30 5PY -0.16399 0.04415 0.09251 -0.06550 -0.03401 31 5PZ 0.12817 0.21382 0.28522 -0.51768 -0.29083 32 6PX 5.80880 0.31638 -1.07487 -0.63886 -0.25822 33 6PY 2.83395 0.02905 -0.98397 -0.35029 -0.33662 34 6PZ -3.23164 -1.21879 0.26899 1.62772 1.38958 35 7D 0 -0.02562 0.02068 0.06688 0.01762 0.03248 36 7D+1 -0.00060 -0.00376 0.04654 0.02111 -0.00718 37 7D-1 0.00286 -0.00475 -0.01647 -0.00310 -0.03344 38 7D+2 -0.03060 -0.00308 0.06187 0.02354 -0.01255 39 7D-2 -0.00830 0.00232 0.04734 0.01986 -0.01004 40 8D 0 -0.00626 0.00157 0.01538 0.00419 0.00082 41 8D+1 0.00099 0.00213 0.00784 0.00064 -0.00036 42 8D-1 0.00221 -0.00225 -0.01286 0.00248 -0.00403 43 8D+2 -0.01251 0.00378 0.01961 0.00147 -0.00190 44 8D-2 -0.00096 0.00355 0.02002 0.00684 -0.00255 45 3 Cu 1S 0.00178 0.00149 0.01125 0.00383 0.00098 46 2S -0.02509 0.02297 0.13595 0.02982 -0.00313 47 3S -0.36052 0.39905 0.84546 -0.60214 -1.07547 48 4PX -0.00808 -0.00436 0.02469 0.02570 -0.04231 49 4PY -0.04164 -0.00627 -0.01264 -0.00279 0.00346 50 4PZ 0.00327 -0.01397 -0.01155 0.02757 -0.07326 51 5PX 0.01349 0.03284 -0.07791 -0.12593 0.45965 52 5PY 0.28851 0.03178 0.02358 -0.01315 -0.05659 53 5PZ 0.00359 0.10227 0.00880 -0.24895 0.65856 54 6PX -2.36847 -0.28956 0.59288 0.70929 -0.08785 55 6PY 4.22165 0.39206 -2.37248 -1.56091 -0.81216 56 6PZ 1.40952 0.13721 -0.32617 0.09335 -0.68378 57 7D 0 -0.00206 -0.00168 -0.00084 -0.00021 -0.01506 58 7D+1 -0.01095 0.00752 0.03331 0.00509 0.00731 59 7D-1 -0.00707 0.03045 0.01775 -0.03165 -0.03109 60 7D+2 0.00794 -0.00416 -0.04246 -0.01070 0.00918 61 7D-2 -0.00507 0.01212 -0.00906 -0.02191 -0.02052 62 8D 0 -0.00206 -0.00047 -0.00206 0.00311 -0.00223 63 8D+1 -0.00164 0.00098 0.01043 0.00191 0.00395 64 8D-1 -0.00164 0.00314 0.00368 -0.00692 -0.00594 65 8D+2 -0.00165 -0.00290 -0.01387 -0.00522 0.00113 66 8D-2 0.00072 0.00048 0.00019 -0.00188 -0.00202 67 4 Cu 1S -0.00059 -0.00008 0.00536 0.00226 -0.00088 68 2S 0.00187 -0.01209 -0.00482 0.00123 -0.03603 69 3S -0.47104 0.50025 -0.95039 0.18478 -0.29631 70 4PX 0.00409 -0.00139 0.01748 0.02196 -0.03071 71 4PY -0.02523 0.02877 -0.03154 -0.04204 -0.00220 72 4PZ -0.00543 -0.03916 0.02466 -0.04603 0.03300 73 5PX -0.01017 0.01478 -0.20769 -0.18994 0.26539 74 5PY 0.18617 -0.22990 0.21968 0.32518 0.01076 75 5PZ 0.03049 0.26747 -0.24167 0.35237 -0.28012 76 6PX 0.09379 0.08555 -0.21233 0.04417 -0.99028 77 6PY -2.72226 2.43733 -1.58923 -1.06292 0.21698 78 6PZ 1.41762 -2.22150 0.37248 -0.77392 0.25004 79 7D 0 0.01215 0.00490 0.00488 0.00753 0.00473 80 7D+1 0.00710 -0.01581 0.01350 -0.01443 -0.00204 81 7D-1 -0.02507 0.01822 0.01859 0.00221 0.01100 82 7D+2 0.00346 0.01210 -0.00599 0.01319 0.03088 83 7D-2 -0.01685 0.02039 -0.00256 -0.00033 0.01194 84 8D 0 0.00038 -0.00180 0.00059 -0.00227 0.00085 85 8D+1 0.00199 -0.00588 0.00512 -0.00492 0.00055 86 8D-1 -0.00445 0.00530 0.00251 -0.00015 0.00591 87 8D+2 -0.00016 0.00116 0.00034 0.00444 0.00724 88 8D-2 -0.00532 0.00489 -0.00295 -0.00280 0.00182 89 5 Cu 1S -0.00103 0.00043 0.00499 0.00267 0.00387 90 2S -0.00243 0.00338 -0.00884 0.00699 0.05597 91 3S -0.37005 -1.04555 -0.49197 0.10836 1.21260 92 4PX 0.00798 -0.03067 0.01831 -0.05195 0.03915 93 4PY -0.01231 -0.04707 -0.04099 0.02418 -0.00523 94 4PZ -0.00121 -0.02764 -0.01140 -0.01311 -0.01470 95 5PX -0.03780 0.21315 -0.12170 0.41870 -0.33441 96 5PY 0.09054 0.35936 0.28449 -0.20768 0.03632 97 5PZ -0.00617 0.22505 0.16999 0.12168 0.12209 98 6PX -0.60450 -1.92995 0.83531 -1.06424 -0.10383 99 6PY -1.56259 -2.96201 -0.64603 -0.43462 -1.71278 100 6PZ -0.60710 -1.14801 0.67498 -0.10462 -0.84901 101 7D 0 0.00557 0.01004 0.00207 -0.00073 -0.02697 102 7D+1 0.00837 0.01400 0.00107 0.00965 0.01347 103 7D-1 0.01555 0.02908 -0.01555 -0.00886 0.01427 104 7D+2 0.00838 -0.01227 0.01414 -0.02131 -0.02065 105 7D-2 0.01350 0.00237 -0.02013 -0.01281 -0.00362 106 8D 0 0.00105 0.00506 0.00223 0.00223 -0.00450 107 8D+1 0.00086 0.00508 -0.00293 0.00613 0.00248 108 8D-1 0.00361 0.00898 0.00036 -0.00380 0.00429 109 8D+2 -0.00088 -0.00152 0.00174 -0.00405 -0.00493 110 8D-2 0.00117 0.00090 -0.00502 -0.00186 0.00345 111 6 Cu 1S -0.00340 0.00330 0.00247 0.00201 0.00124 112 2S -0.01406 0.04311 -0.00208 0.00079 -0.00222 113 3S 0.65536 0.54210 -1.24857 -1.34654 -2.04792 114 4PX 0.01266 -0.02659 0.03343 0.02974 0.05135 115 4PY 0.01051 -0.02253 0.01074 -0.02443 -0.01955 116 4PZ -0.01299 -0.00339 0.04419 -0.02231 0.00480 117 5PX -0.04306 0.16755 -0.31986 -0.28745 -0.47398 118 5PY -0.06912 0.13573 -0.08395 0.22734 0.27676 119 5PZ 0.12893 0.02387 -0.44554 0.09689 -0.07850 120 6PX -2.22332 1.66641 0.13619 0.41787 1.24334 121 6PY 0.27545 -0.41621 0.22465 -0.48095 -0.10535 122 6PZ -0.74185 1.03228 -0.37512 -0.59909 0.49477 123 7D 0 -0.00683 0.00107 0.02541 0.00879 -0.00609 124 7D+1 0.01213 0.01728 0.00634 0.02897 -0.01171 125 7D-1 0.01005 0.01726 -0.00152 0.01406 -0.00924 126 7D+2 -0.02122 0.00266 -0.00243 -0.01785 0.01574 127 7D-2 0.00809 0.01005 0.01387 0.00806 -0.02503 128 8D 0 0.00111 -0.00222 0.00396 -0.00118 0.00024 129 8D+1 0.00160 0.00179 -0.00076 0.00383 -0.00125 130 8D-1 0.00129 0.00162 -0.00257 0.00423 -0.00170 131 8D+2 -0.00241 0.00255 -0.00293 -0.00463 0.00301 132 8D-2 -0.00159 0.00537 0.00317 0.00151 -0.00531 133 7 Cu 1S -0.00344 0.00031 0.00614 0.00277 0.00167 134 2S -0.03819 0.00665 0.08904 0.04255 0.02926 135 3S -0.45625 -0.15910 0.97786 1.31786 1.44926 136 4PX -0.03206 0.02859 -0.02277 0.00113 0.01438 137 4PY 0.02731 0.00536 0.01436 0.00178 0.00201 138 4PZ 0.00934 0.06251 -0.00392 0.00610 0.02914 139 5PX 0.25762 -0.22730 0.19090 -0.00425 -0.11536 140 5PY -0.21698 -0.05176 -0.11207 0.01507 0.01817 141 5PZ -0.07635 -0.50040 0.03697 -0.05984 -0.27897 142 6PX 2.04303 -0.49372 0.61067 0.11616 0.13889 143 6PY -2.29032 -0.03600 0.49877 0.11672 0.07549 144 6PZ -0.80391 -1.29821 0.14064 -0.20741 0.00185 145 7D 0 -0.00328 0.00136 0.01873 0.00433 -0.02227 146 7D+1 0.01130 0.00950 0.02696 0.00927 0.01896 147 7D-1 -0.00399 0.03351 0.00382 0.00414 -0.01281 148 7D+2 -0.01859 -0.00402 -0.00892 0.00399 0.01696 149 7D-2 0.00384 0.01904 -0.01619 -0.00736 -0.01580 150 8D 0 0.00038 0.00003 0.00218 0.00030 -0.00023 151 8D+1 0.00716 0.00333 0.00856 0.00197 0.00026 152 8D-1 -0.00261 0.01469 -0.00028 0.00036 -0.00201 153 8D+2 -0.00718 -0.00144 -0.00683 -0.00150 -0.00052 154 8D-2 0.00156 0.00759 -0.00451 0.00046 -0.00003 155 8 Cu 1S -0.00288 -0.00364 0.00438 0.00131 0.00043 156 2S -0.01617 -0.03932 0.02189 -0.00845 -0.01080 157 3S 0.51991 -0.20708 -1.09474 -1.33950 -0.47310 158 4PX 0.00645 0.01509 0.00282 -0.04851 -0.02358 159 4PY 0.00857 0.02401 -0.01172 0.03088 0.02406 160 4PZ 0.00431 -0.04016 -0.04786 -0.01715 0.03658 161 5PX -0.05638 -0.09234 0.03848 0.41737 0.23260 162 5PY -0.06300 -0.15725 0.09824 -0.22870 -0.24218 163 5PZ -0.08461 0.26616 0.48692 0.21365 -0.24241 164 6PX -0.58871 0.12974 0.81744 -0.39901 -0.29951 165 6PY 0.25165 0.50910 -0.13235 0.25508 -0.20453 166 6PZ 1.48028 2.07856 -1.09645 0.26417 2.26581 167 7D 0 -0.00313 -0.01676 0.00537 0.00036 0.00221 168 7D+1 0.01106 0.00247 0.03081 -0.00917 0.02482 169 7D-1 -0.01281 0.00877 -0.01794 0.01374 -0.01645 170 7D+2 -0.02347 0.00209 0.00064 0.02188 -0.01240 171 7D-2 -0.00143 0.00726 -0.00855 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-0.00452 -0.02015 0.01822 0.00867 16 7D+2 0.03971 -0.03640 0.00847 -0.00732 0.02804 17 7D-2 0.01667 0.01811 -0.01450 0.02393 -0.02493 18 8D 0 0.00253 -0.00579 -0.00686 -0.00617 0.00967 19 8D+1 -0.00375 0.00496 -0.00245 -0.00931 0.00527 20 8D-1 -0.00017 -0.00036 -0.00549 0.00313 0.00499 21 8D+2 0.01318 -0.01283 0.00096 -0.00343 0.00730 22 8D-2 0.00453 0.00376 -0.00312 0.00739 -0.00961 23 2 Cu 1S 0.00424 0.00104 -0.00441 -0.00795 0.01147 24 2S 0.00849 0.12697 0.01526 0.07415 -0.01633 25 3S 1.54727 2.53695 2.00080 4.09490 -1.69592 26 4PX -0.02116 0.00127 0.02569 -0.02809 -0.03056 27 4PY -0.01899 0.01261 -0.00055 -0.00256 0.01133 28 4PZ 0.00320 -0.00293 0.05584 -0.03295 0.00450 29 5PX 0.13227 -0.10872 -0.30856 0.13792 0.33157 30 5PY 0.24474 0.01936 0.00872 0.10013 -0.31956 31 5PZ -0.00434 0.05915 -0.57305 0.45988 -0.06456 32 6PX -1.69099 -2.70568 -0.59751 -0.26340 0.43100 33 6PY -1.95946 -0.81247 0.07411 -0.58099 -0.96823 34 6PZ 0.74525 1.21631 -0.53747 0.72411 -0.59230 35 7D 0 0.01446 -0.04841 -0.01262 -0.00630 0.01499 36 7D+1 0.03710 -0.03723 0.02500 0.01277 0.05878 37 7D-1 -0.00452 0.01100 -0.01338 0.00479 0.03284 38 7D+2 -0.00101 -0.02904 -0.00642 -0.03234 -0.03453 39 7D-2 0.00269 -0.02960 -0.01208 -0.03371 -0.04228 40 8D 0 0.00226 -0.01257 -0.00536 -0.00711 0.00265 41 8D+1 0.00377 -0.00901 0.00126 -0.00169 0.00610 42 8D-1 -0.00017 0.00853 0.00244 0.00373 0.00498 43 8D+2 0.00075 -0.01051 -0.00283 -0.01028 -0.00184 44 8D-2 -0.00088 -0.01356 -0.00497 -0.01796 -0.00791 45 3 Cu 1S 0.00349 -0.01145 -0.00561 -0.01536 0.00614 46 2S -0.01683 -0.12161 -0.02464 -0.08826 -0.01927 47 3S -5.54656 -3.82863 0.81236 0.41284 0.20795 48 4PX -0.01606 0.01665 0.00579 -0.02148 -0.02333 49 4PY 0.03978 -0.01417 0.00501 0.02379 0.07248 50 4PZ 0.01919 -0.00708 0.02141 -0.01242 0.03667 51 5PX 0.42005 -0.13003 -0.13948 0.11018 0.25670 52 5PY -0.41676 0.10449 -0.00680 -0.17730 -0.84894 53 5PZ -0.35039 0.03103 -0.23127 0.20015 -0.38745 54 6PX -0.17356 0.62719 -0.37026 0.38910 0.24534 55 6PY -0.88790 -1.81651 -0.44830 -0.62559 1.82549 56 6PZ -0.00021 -0.61675 -1.11050 0.10942 0.37674 57 7D 0 0.00681 -0.00706 0.00751 0.01827 -0.00607 58 7D+1 -0.01075 -0.04804 0.00436 -0.00930 0.02276 59 7D-1 0.01764 0.00845 -0.02509 0.01506 -0.02983 60 7D+2 0.01665 0.03717 0.00939 0.02861 -0.00381 61 7D-2 -0.01294 -0.00398 -0.00384 0.02536 0.05233 62 8D 0 0.00399 0.00438 0.00271 0.00416 -0.00640 63 8D+1 0.00595 -0.00186 -0.00086 -0.00160 0.00152 64 8D-1 0.00163 -0.00094 -0.00511 0.00451 -0.00520 65 8D+2 -0.00067 0.00939 0.00377 0.00971 -0.00979 66 8D-2 -0.00089 0.00126 -0.00343 0.00111 0.01055 67 4 Cu 1S 0.00725 -0.00726 -0.00501 -0.00648 0.01544 68 2S 0.07186 0.01889 0.01052 -0.00894 0.01751 69 3S 2.73027 2.91252 1.75551 -0.77480 -0.98839 70 4PX 0.00514 -0.00534 -0.02305 -0.04004 0.04745 71 4PY 0.00720 -0.03823 0.02971 0.01785 -0.01069 72 4PZ 0.02759 -0.04185 0.05204 -0.00300 -0.01867 73 5PX -0.01912 0.17172 0.30634 0.47030 -0.62547 74 5PY -0.08552 0.33467 -0.32909 -0.19500 0.20581 75 5PZ -0.21956 0.49734 -0.50504 0.05112 0.06359 76 6PX -0.57177 -0.32497 0.15978 0.43767 0.52473 77 6PY -3.17152 -2.08298 -0.52107 -1.09018 -0.02295 78 6PZ 2.52645 0.64460 -0.49153 0.05360 -0.68737 79 7D 0 0.03127 -0.01469 -0.01245 -0.03764 0.00248 80 7D+1 -0.03310 0.00290 -0.01443 0.03534 -0.01989 81 7D-1 0.00711 0.02343 0.02076 -0.04502 0.00967 82 7D+2 -0.01345 -0.02041 -0.01034 -0.00707 -0.03126 83 7D-2 -0.00919 -0.00555 -0.01079 -0.00860 -0.00399 84 8D 0 0.00176 -0.00072 -0.00278 -0.00358 -0.00213 85 8D+1 -0.00197 0.00348 0.00100 0.00567 -0.00598 86 8D-1 -0.00257 0.00353 0.00372 -0.00413 -0.00184 87 8D+2 -0.00092 0.00089 -0.00221 -0.00166 -0.00990 88 8D-2 -0.00086 0.00013 -0.00091 -0.00148 0.00423 89 5 Cu 1S 0.00643 -0.00769 -0.00074 -0.01107 0.01650 90 2S 0.05385 0.00101 -0.02779 -0.00782 0.03742 91 3S 2.31081 2.18410 -2.43516 1.41455 -0.70694 92 4PX -0.02407 0.04009 0.01026 -0.05790 0.04169 93 4PY 0.00164 -0.04974 -0.00002 0.02514 0.00269 94 4PZ -0.01377 0.02901 0.02530 0.01867 -0.03600 95 5PX 0.20508 -0.41214 -0.09517 0.61536 -0.34496 96 5PY -0.03805 0.44767 0.00072 -0.31397 0.12997 97 5PZ 0.09108 -0.41515 -0.22564 -0.32426 0.54544 98 6PX -2.64658 -0.80748 0.11119 0.15388 0.93827 99 6PY -2.96877 -1.99860 -0.04062 -1.28286 0.13511 100 6PZ -0.61589 0.02083 -0.19085 -0.06899 -0.61615 101 7D 0 -0.02822 0.00214 0.03760 0.00720 -0.05871 102 7D+1 0.00782 -0.00433 -0.00029 -0.01999 0.01558 103 7D-1 0.00237 -0.00667 0.01974 0.01300 0.01067 104 7D+2 0.03551 -0.01718 -0.02088 -0.02065 -0.02280 105 7D-2 -0.00689 -0.01402 0.04561 -0.00058 0.01285 106 8D 0 -0.00068 0.00460 0.00352 0.00415 -0.01748 107 8D+1 -0.00076 -0.00054 0.00020 -0.00200 0.00058 108 8D-1 0.00169 -0.00202 0.00313 0.00130 -0.00195 109 8D+2 0.00370 0.00033 -0.00176 -0.00385 -0.00796 110 8D-2 0.00099 -0.00307 0.00345 -0.00314 0.01100 111 6 Cu 1S 0.00286 -0.00473 -0.00294 -0.00483 0.01590 112 2S -0.02216 -0.02869 0.00010 -0.03014 0.06644 113 3S -4.44035 -2.80091 1.00752 -2.81980 -0.16292 114 4PX 0.00895 -0.00705 -0.01241 -0.03860 -0.03975 115 4PY -0.00572 0.03849 0.02387 0.04226 0.01022 116 4PZ -0.03011 0.03485 0.03600 0.00944 0.03839 117 5PX -0.26984 0.06056 0.17830 0.40008 0.25554 118 5PY 0.22307 -0.22900 -0.25342 -0.38157 -0.03010 119 5PZ 0.10635 -0.41106 -0.35928 -0.12415 -0.52337 120 6PX -3.25355 -1.99062 -0.36450 -0.37153 -0.54839 121 6PY -0.59345 -0.06296 -0.52756 -0.26323 0.44321 122 6PZ -1.10406 0.35866 -0.76500 0.11206 0.69957 123 7D 0 -0.00488 0.01035 -0.00265 -0.01961 -0.03319 124 7D+1 -0.00651 0.03630 -0.02670 0.03714 -0.01251 125 7D-1 -0.01566 0.00514 -0.00073 -0.03583 0.03859 126 7D+2 0.00376 -0.02323 0.00692 0.01277 -0.00956 127 7D-2 -0.02349 -0.01421 -0.01584 -0.02767 -0.00315 128 8D 0 -0.00031 0.00612 0.00235 0.00235 -0.00863 129 8D+1 -0.00894 0.00460 -0.00453 0.00301 -0.00410 130 8D-1 0.00637 0.00706 -0.00129 -0.00353 0.00760 131 8D+2 0.00042 -0.00291 0.00402 0.00123 0.00120 132 8D-2 0.00073 -0.00597 -0.00525 -0.00826 0.01088 133 7 Cu 1S 0.00539 -0.00227 -0.00177 -0.00572 0.00869 134 2S 0.11514 0.00244 -0.01701 -0.04451 0.07212 135 3S 6.30620 4.23702 0.16834 1.70244 -0.33383 136 4PX -0.01647 0.02548 0.00129 -0.00793 -0.05077 137 4PY 0.01744 -0.00871 0.00881 0.01745 0.03322 138 4PZ 0.00560 -0.01781 0.01560 -0.01110 0.05473 139 5PX 0.26662 -0.18098 -0.02669 0.17250 0.54930 140 5PY -0.00049 0.22540 -0.09725 -0.16325 -0.32210 141 5PZ -0.11701 0.12777 -0.23035 0.10449 -0.57970 142 6PX 0.34160 -0.35705 -0.15092 0.37772 -0.99076 143 6PY 0.40040 0.68168 -0.17142 -0.09136 0.87428 144 6PZ -0.32454 0.05626 -0.67245 0.01921 1.10780 145 7D 0 0.00311 0.02590 -0.00842 0.00926 0.01502 146 7D+1 -0.00867 0.02301 0.00139 -0.00404 -0.01841 147 7D-1 0.02350 -0.00752 -0.00190 0.00269 -0.01675 148 7D+2 0.00124 0.01392 0.00390 -0.00269 0.03123 149 7D-2 -0.03349 0.01766 0.00044 0.00952 0.00878 150 8D 0 -0.00212 -0.00239 0.00069 -0.00109 -0.00206 151 8D+1 -0.00220 -0.00269 -0.00106 -0.00133 -0.00384 152 8D-1 -0.00139 -0.00229 -0.00149 -0.00059 -0.00065 153 8D+2 -0.00105 -0.00081 0.00034 0.00130 0.00152 154 8D-2 0.00348 0.00502 0.00090 0.00372 -0.00056 155 8 Cu 1S 0.00262 -0.00525 -0.00141 -0.00829 0.02005 156 2S -0.02428 -0.03943 -0.02602 -0.03536 0.09865 157 3S -4.79445 -3.39643 -2.26331 -1.13774 -0.28970 158 4PX 0.04675 -0.01611 0.00612 -0.02937 -0.05745 159 4PY -0.01911 0.02831 0.00875 0.03440 0.00124 160 4PZ -0.00556 -0.01903 0.01707 -0.00352 0.05386 161 5PX -0.36471 0.23029 -0.05121 0.36145 0.64586 162 5PY 0.35121 -0.12546 -0.08575 -0.32697 0.10000 163 5PZ 0.29426 0.22692 -0.15662 -0.02162 -0.31810 164 6PX -0.45501 -1.17146 0.11811 0.43971 -1.11260 165 6PY -0.69364 -0.02873 0.09375 -0.73376 0.08941 166 6PZ 2.83579 1.06554 -0.89749 0.74562 0.78343 167 7D 0 0.00168 0.01501 0.03575 0.00725 0.00357 168 7D+1 -0.00978 0.03840 0.00732 -0.01359 -0.02391 169 7D-1 0.03154 0.00988 0.01633 0.03721 -0.01157 170 7D+2 0.00294 -0.02775 -0.01723 -0.00055 -0.01296 171 7D-2 0.00176 -0.00837 0.02249 0.00375 -0.04258 172 8D 0 -0.00578 0.00136 0.00268 0.00068 -0.00035 173 8D+1 -0.00519 0.00842 0.00189 0.00069 -0.00899 174 8D-1 -0.00221 0.00189 0.00347 0.01086 -0.01368 175 8D+2 0.00295 -0.00148 -0.00272 0.00496 -0.00125 176 8D-2 -0.00534 -0.00918 0.00249 -0.00358 -0.00280 177 9 C 1S -0.00734 0.02726 -0.00763 0.02221 -0.00198 178 2S 0.01988 -0.05973 0.01404 -0.04766 0.00052 179 3S 0.04138 -0.30742 0.08539 -0.27302 0.00073 180 4PX -0.04153 0.07762 0.03628 -0.03321 0.01198 181 4PY 0.00395 -0.06863 -0.05844 -0.03856 -0.06292 182 4PZ -0.02204 0.00513 -0.02512 -0.00660 0.02430 183 5PX -0.07477 0.08668 0.05491 0.02589 -0.04060 184 5PY 0.05038 -0.08293 -0.13847 -0.14161 0.04514 185 5PZ -0.02997 0.04793 -0.08837 -0.09212 0.04813 186 10 O 1S 0.01131 -0.00394 0.01858 0.00329 -0.00231 187 2S -0.02459 0.00501 -0.04297 0.00187 0.00600 188 3S -0.09548 0.05335 -0.16991 -0.07422 0.02777 189 4PX 0.00417 0.01562 -0.01695 -0.00736 -0.01860 190 4PY 0.02742 0.01834 -0.03406 0.03949 0.04067 191 4PZ -0.02742 0.02885 -0.04379 0.00416 -0.01150 192 5PX 0.02460 -0.00993 -0.00971 -0.00156 0.01086 193 5PY -0.00436 0.04007 -0.02439 0.03437 0.01167 194 5PZ -0.00160 0.03217 -0.05404 0.01648 0.00207 126 127 128 129 130 V V V V V EIGENVALUES -- 0.16038 0.16866 0.19157 0.19752 0.20845 1 1 Cu 1S 0.00039 0.00045 -0.00249 0.00020 -0.00562 2 2S 0.05468 0.03016 0.09203 -0.00962 0.06345 3 3S 1.62998 0.93726 3.74297 -0.40868 3.45635 4 4PX 0.02279 -0.00795 -0.00906 0.01300 -0.01250 5 4PY -0.01000 -0.00147 -0.01297 0.00269 -0.08034 6 4PZ 0.03626 -0.00591 0.00570 0.01969 -0.00251 7 5PX -0.21310 0.11511 0.22743 -0.20710 0.30896 8 5PY 0.12790 0.00762 0.32602 -0.03695 1.27205 9 5PZ -0.38637 0.07300 -0.14067 -0.29024 0.03398 10 6PX 0.96572 -0.91279 -0.49207 0.58924 -0.76335 11 6PY -1.56685 -0.80347 4.11910 -0.24589 3.74210 12 6PZ 2.44302 -0.41230 0.67353 0.74262 0.23885 13 7D 0 -0.00605 0.00859 0.03694 0.03626 0.02086 14 7D+1 0.01742 0.00248 -0.01799 -0.02851 0.03200 15 7D-1 0.02008 0.01189 0.00941 -0.07117 0.03208 16 7D+2 0.01618 -0.00430 0.07921 -0.02732 -0.02716 17 7D-2 -0.00595 -0.00641 -0.02845 -0.03431 -0.03699 18 8D 0 -0.00132 0.00112 0.01062 0.00538 0.01104 19 8D+1 0.00515 0.00085 -0.00208 -0.00470 0.01180 20 8D-1 0.00420 0.00424 0.00475 -0.01497 0.01203 21 8D+2 0.00418 -0.00106 0.01937 -0.00440 0.00171 22 8D-2 -0.00537 -0.00416 -0.01067 -0.00569 -0.01651 23 2 Cu 1S 0.00538 0.00313 0.03386 -0.00219 0.01130 24 2S -0.01618 -0.01408 0.23439 -0.00938 0.08096 25 3S -0.65864 -0.13895 1.44880 -0.19406 2.87964 26 4PX 0.01565 0.01614 0.03912 0.00354 -0.04825 27 4PY 0.00850 0.00810 0.04135 -0.00487 0.04786 28 4PZ 0.04495 0.03659 -0.02354 0.00486 0.01032 29 5PX -0.08196 -0.05311 -0.35762 -0.07539 0.78342 30 5PY -0.24977 -0.25363 -0.38398 0.10045 -0.44112 31 5PZ -0.50572 -0.42283 0.18884 -0.03031 -0.23227 32 6PX 0.58528 0.48369 0.67342 0.08895 -1.12922 33 6PY 0.04810 0.34486 0.74221 -0.10904 0.15157 34 6PZ 0.85158 1.11065 -0.58061 0.08679 0.45535 35 7D 0 0.01465 0.00720 -0.03377 -0.01041 -0.04298 36 7D+1 0.01005 -0.00153 -0.01488 0.00913 0.00415 37 7D-1 -0.01688 -0.05375 0.00954 0.02816 0.01194 38 7D+2 -0.01102 -0.00517 -0.04281 0.01338 -0.03730 39 7D-2 -0.01584 -0.02193 -0.00962 0.01670 -0.06041 40 8D 0 0.00130 -0.00135 -0.00531 0.00445 -0.01917 41 8D+1 0.00001 -0.00138 -0.00731 -0.00095 -0.01021 42 8D-1 -0.00108 -0.00233 0.00010 -0.00215 0.00413 43 8D+2 -0.00396 -0.00500 -0.00249 0.00046 -0.02000 44 8D-2 -0.00238 -0.00228 0.00625 0.00001 -0.00938 45 3 Cu 1S 0.00542 0.00454 -0.00295 -0.00115 0.02845 46 2S 0.01211 0.01733 -0.09779 0.00000 0.11246 47 3S 0.03013 -0.06925 -1.17098 0.13314 -1.87399 48 4PX -0.04187 -0.03557 -0.05876 0.00889 0.02739 49 4PY 0.01096 -0.00921 -0.01051 0.00447 -0.05889 50 4PZ -0.05618 -0.06568 0.03719 0.01227 -0.00439 51 5PX 0.46084 0.38444 0.81673 -0.10952 -0.04156 52 5PY -0.16416 0.06430 -0.05107 -0.03468 0.67400 53 5PZ 0.55976 0.64038 -0.50873 -0.11204 -0.11871 54 6PX -0.67138 -0.75809 -0.22342 0.05499 0.80767 55 6PY 0.35479 -0.10663 0.19966 0.05386 -1.40672 56 6PZ -1.32003 -1.53332 0.20656 0.15804 -0.14093 57 7D 0 0.04058 0.02684 0.01948 -0.01564 0.01208 58 7D+1 -0.01916 -0.01479 0.05064 0.00599 0.01111 59 7D-1 -0.01112 0.00050 -0.00759 -0.03049 -0.00078 60 7D+2 -0.03125 -0.01985 -0.02008 0.00669 0.03896 61 7D-2 0.01362 0.00498 0.00761 -0.02016 0.01836 62 8D 0 0.00125 -0.00131 -0.00635 0.00176 0.00468 63 8D+1 -0.00103 0.00130 0.00802 -0.00149 0.00797 64 8D-1 -0.00517 -0.00408 -0.00264 0.00395 -0.00279 65 8D+2 -0.00641 -0.00164 -0.01982 0.00041 -0.00075 66 8D-2 0.00336 0.00188 0.00462 0.00082 0.00592 67 4 Cu 1S 0.00871 0.00392 0.01159 0.01415 0.02277 68 2S 0.04610 -0.00551 -0.04801 0.11157 0.01565 69 3S 0.11010 -0.59215 -1.19340 0.08039 -1.97885 70 4PX 0.02913 0.02581 0.03224 -0.02341 0.02140 71 4PY 0.02638 -0.03503 -0.02356 0.06422 0.06113 72 4PZ -0.00056 -0.04686 0.05520 -0.05498 0.00001 73 5PX -0.30015 -0.34023 -0.51535 0.14337 -0.57338 74 5PY -0.09597 0.35387 0.37716 -0.87980 -0.90881 75 5PZ -0.10323 0.48267 -0.77454 0.68174 -0.05198 76 6PX 1.10698 0.23247 -0.35025 0.12767 -0.42130 77 6PY 0.67755 -0.65670 -1.02380 2.03737 0.78142 78 6PZ 0.17868 -1.19734 0.65206 -1.27038 -0.74377 79 7D 0 0.00824 -0.00515 -0.00993 -0.00881 0.01618 80 7D+1 -0.02368 0.03284 -0.02291 0.02887 -0.01318 81 7D-1 -0.04785 0.03723 0.05101 -0.00833 0.02175 82 7D+2 -0.06711 -0.01989 -0.01840 -0.00813 0.02548 83 7D-2 0.00781 0.00552 -0.00384 -0.00760 -0.06710 84 8D 0 -0.00155 -0.00229 -0.00201 0.00607 0.00779 85 8D+1 -0.00961 0.00272 -0.00904 0.00351 0.00342 86 8D-1 -0.01351 0.00502 0.00099 -0.00160 0.00493 87 8D+2 -0.01730 -0.00148 -0.00300 -0.00101 0.00063 88 8D-2 0.00920 -0.00135 0.00706 -0.01233 -0.01380 89 5 Cu 1S 0.00498 0.00317 0.01010 -0.01705 0.01747 90 2S -0.03325 0.00451 -0.05857 -0.10599 -0.00904 91 3S -1.12055 -0.13973 -1.33622 0.25638 -1.78705 92 4PX 0.01050 -0.04480 -0.03381 -0.03567 0.01722 93 4PY -0.02823 0.03506 -0.02750 -0.06252 0.04427 94 4PZ -0.00596 -0.01528 -0.05896 -0.04033 -0.02723 95 5PX -0.18077 0.49139 0.44935 0.51800 -0.26611 96 5PY 0.19311 -0.33369 0.43511 0.85686 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0.41429 1 1 Cu 1S 0.00126 -0.01178 0.01010 0.02414 0.00407 2 2S 0.03913 -0.11694 0.14133 0.04060 0.00725 3 3S 1.63639 -3.08063 4.80776 -1.45498 -0.30234 4 4PX -0.04615 -0.10152 -0.05254 0.00520 -0.01450 5 4PY -0.03230 -0.05906 0.07278 -0.04378 -0.02891 6 4PZ 0.11972 -0.04262 -0.03321 -0.03613 -0.00647 7 5PX 1.49619 2.73953 1.14039 -0.16034 0.19239 8 5PY 1.10304 2.19857 -2.45923 1.46018 0.63556 9 5PZ -3.01273 0.75299 0.75723 0.82994 0.21441 10 6PX 7.58335 11.19975 -1.86985 1.41357 4.43720 11 6PY 11.77838 11.76397 -4.62301 4.05944 4.86845 12 6PZ -6.93027 -3.06158 4.57298 1.76199 -1.25246 13 7D 0 -0.07378 0.02999 -0.03787 0.05722 0.01006 14 7D+1 -0.00288 -0.02923 -0.04364 0.03535 0.01077 15 7D-1 -0.00600 0.04664 0.07487 -0.00490 -0.00228 16 7D+2 0.00036 -0.00869 -0.06533 0.04820 -0.00593 17 7D-2 -0.06639 0.02231 -0.03708 0.04462 0.01583 18 8D 0 -0.02468 0.01332 -0.00684 0.00008 -0.00580 19 8D+1 -0.00139 -0.00895 -0.00963 -0.00413 -0.00157 20 8D-1 -0.00257 0.01024 0.01531 -0.00365 0.00306 21 8D+2 -0.00246 0.00034 -0.01441 -0.00097 -0.00720 22 8D-2 -0.01779 0.01364 -0.01046 0.00748 -0.00569 23 2 Cu 1S -0.01849 0.01169 -0.02425 -0.04795 0.00667 24 2S -0.14259 0.07822 -0.17968 -0.21586 0.02109 25 3S 2.56465 2.47873 -3.68465 5.25271 -0.39660 26 4PX -0.03011 0.00698 -0.00340 0.04201 0.02509 27 4PY 0.02297 -0.03200 0.09369 -0.10811 0.01351 28 4PZ -0.01656 0.04602 0.03940 -0.00386 -0.00609 29 5PX 0.94150 -0.51215 0.62134 -0.43659 -0.91407 30 5PY -0.86901 2.17417 -3.67253 1.56159 -0.37582 31 5PZ 0.11927 -0.65178 -1.04893 -0.15239 0.30810 32 6PX -1.19269 -1.08562 0.45205 -0.77191 -3.64620 33 6PY -0.19350 -1.46447 0.32739 1.14005 -1.91770 34 6PZ 0.71532 0.38674 -1.54444 -0.59797 1.66338 35 7D 0 0.03139 -0.02728 -0.00190 0.00973 0.00615 36 7D+1 -0.00565 0.01677 0.01647 -0.01861 -0.00288 37 7D-1 0.02645 -0.00634 -0.00919 -0.01127 -0.00618 38 7D+2 -0.01540 0.00192 0.03251 0.05038 -0.02196 39 7D-2 0.02858 -0.02134 0.00459 0.06600 0.00172 40 8D 0 -0.02176 0.02024 -0.00769 -0.04672 -0.00513 41 8D+1 -0.00466 -0.00601 0.00073 -0.01197 0.01981 42 8D-1 0.00498 -0.01425 0.02649 0.04936 -0.00297 43 8D+2 -0.02298 0.02438 -0.03888 -0.09341 -0.02291 44 8D-2 -0.02130 0.03484 -0.04284 -0.07771 0.03013 45 3 Cu 1S 0.00229 0.00809 -0.00416 -0.00031 -0.01826 46 2S -0.01543 0.01111 -0.00889 0.00070 -0.01417 47 3S -5.89975 -6.19970 3.30610 -2.70069 0.97224 48 4PX -0.01842 -0.02344 0.01568 -0.01837 0.01093 49 4PY -0.00702 0.00284 0.00190 0.01192 0.00040 50 4PZ 0.00891 0.00469 -0.01372 0.00712 -0.00502 51 5PX 1.11696 1.09063 -0.51066 0.36105 -0.20058 52 5PY 0.01344 0.52710 -0.96093 0.50809 -0.50380 53 5PZ -0.49339 -0.62453 0.26601 -0.18517 0.09109 54 6PX 0.36689 0.06128 -0.32401 0.38976 0.76702 55 6PY -0.93793 -1.15458 1.09777 -0.26129 -2.33475 56 6PZ 0.10570 -0.33166 0.45195 0.00455 -0.61980 57 7D 0 0.04999 0.02256 -0.04808 -0.00767 -0.02012 58 7D+1 0.04492 0.07515 0.00075 0.00634 0.00617 59 7D-1 -0.02011 0.00079 -0.04180 0.00083 -0.00102 60 7D+2 -0.06215 0.02314 -0.04161 -0.01086 -0.02504 61 7D-2 0.03022 -0.01929 0.05661 -0.03209 0.00218 62 8D 0 0.00163 0.00371 -0.00885 0.02406 -0.00103 63 8D+1 0.02802 0.02217 -0.00232 -0.00141 -0.00435 64 8D-1 0.00430 0.01005 -0.00917 0.00903 -0.00728 65 8D+2 -0.02503 -0.01766 -0.01223 0.04460 -0.00530 66 8D-2 0.00278 -0.02206 0.02064 -0.00160 0.00649 67 4 Cu 1S -0.00638 0.00554 0.02302 -0.04851 -0.00810 68 2S -0.04459 0.08312 0.11283 -0.15692 -0.00540 69 3S 2.55805 6.64633 -0.31172 0.46821 1.82598 70 4PX 0.00210 -0.05697 -0.00727 0.01881 -0.00503 71 4PY -0.02367 -0.00006 0.01585 0.00117 0.00408 72 4PZ -0.00523 -0.01640 -0.00204 0.01437 -0.00079 73 5PX 0.21906 1.87732 0.16467 -0.15918 0.27357 74 5PY 0.79857 0.03836 -0.34634 -0.20414 -0.08248 75 5PZ 0.08838 0.58416 0.22911 -0.22340 0.04499 76 6PX -0.17263 0.13632 -0.08230 -0.14022 -0.06556 77 6PY -1.61122 -1.29246 0.58048 -0.18614 -0.17127 78 6PZ 1.14122 0.87969 -0.50685 0.05099 0.20179 79 7D 0 0.03889 -0.03370 0.00703 -0.01808 -0.01455 80 7D+1 0.02919 0.06308 0.03638 -0.02988 0.00017 81 7D-1 0.01626 -0.01200 -0.00267 -0.00256 -0.00682 82 7D+2 -0.01910 0.08174 0.01081 0.00949 0.00898 83 7D-2 0.06520 -0.03828 -0.00265 -0.03593 -0.01755 84 8D 0 -0.00831 -0.01205 0.00131 0.00214 0.00409 85 8D+1 -0.00437 0.02205 0.00568 0.01644 0.00190 86 8D-1 -0.00651 -0.00435 -0.00232 0.00450 0.00295 87 8D+2 0.00331 0.02113 0.00939 -0.00028 0.00053 88 8D-2 0.01171 0.00397 0.00103 0.00180 0.00987 89 5 Cu 1S 0.00952 -0.00512 0.01151 -0.05350 -0.01185 90 2S 0.11203 -0.03144 0.03851 -0.18844 -0.02727 91 3S 6.56098 3.41654 -2.51379 -0.90768 0.96996 92 4PX -0.01366 -0.00302 0.00679 0.00002 0.00101 93 4PY -0.01355 -0.02264 -0.00995 -0.01120 -0.00031 94 4PZ 0.06075 0.01738 -0.00542 -0.02476 0.00191 95 5PX 0.48493 0.21827 -0.18813 0.09475 0.04113 96 5PY 0.51377 0.78306 0.40955 0.20272 0.04918 97 5PZ -1.98743 -0.46849 0.43771 0.53316 -0.07408 98 6PX -0.85509 -1.18042 0.22061 -0.22688 -0.02721 99 6PY -1.67615 -1.56106 -0.13807 -0.75938 0.20464 100 6PZ -0.67442 -0.67139 -0.05072 -0.19476 -0.08651 101 7D 0 0.10367 0.00161 -0.02965 -0.04393 -0.00550 102 7D+1 -0.01303 0.02532 0.04607 -0.02247 -0.00726 103 7D-1 -0.00768 -0.04973 -0.06728 -0.00396 0.00423 104 7D+2 -0.00888 0.00318 -0.01086 0.00197 -0.00388 105 7D-2 0.02141 0.00852 0.03150 0.00554 0.00569 106 8D 0 0.03434 -0.00418 -0.01049 0.00765 0.00102 107 8D+1 -0.01256 -0.00873 -0.00555 0.00685 0.00149 108 8D-1 -0.00922 -0.00439 0.00062 0.00185 -0.00491 109 8D+2 -0.00330 -0.00396 0.00489 -0.00386 0.00225 110 8D-2 0.01294 0.01113 0.00337 -0.00637 -0.00114 111 6 Cu 1S 0.00260 0.01787 0.01358 -0.00743 0.00168 112 2S -0.04072 0.11662 0.06222 0.02487 -0.00269 113 3S -6.91699 -3.80860 2.80486 -0.01393 -1.64763 114 4PX 0.00818 -0.00752 -0.00023 -0.00489 0.00560 115 4PY -0.04087 0.01699 0.00260 0.02075 -0.00387 116 4PZ 0.01521 -0.00936 -0.01412 0.00263 0.00109 117 5PX -0.23133 0.42924 0.05829 -0.00580 -0.10363 118 5PY 1.50040 0.19549 -0.47454 -0.35083 0.19442 119 5PZ -0.67870 -0.08588 0.66645 -0.19534 -0.12781 120 6PX -1.39275 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-0.12404 140 5PY 0.71706 0.95564 -0.73115 0.48767 0.18577 141 5PZ -0.52930 -0.33865 0.30069 -0.02115 0.09913 142 6PX 0.10787 -0.32718 -0.08981 0.10018 -0.58434 143 6PY -0.31464 0.31007 -0.32364 -0.42002 1.01371 144 6PZ 0.14886 -0.25280 -0.32631 -0.34926 0.60504 145 7D 0 -0.04142 -0.02174 0.02984 -0.00340 -0.00374 146 7D+1 -0.01644 -0.04798 -0.00212 -0.00164 0.01490 147 7D-1 -0.03351 -0.01895 0.02074 -0.00206 -0.01723 148 7D+2 -0.00857 -0.02935 0.01858 -0.01281 -0.01227 149 7D-2 0.03352 0.05512 -0.02642 0.00518 0.03373 150 8D 0 -0.01695 -0.01686 0.00337 0.00127 0.00507 151 8D+1 -0.01214 -0.01359 0.00316 0.00649 -0.00228 152 8D-1 -0.01651 -0.01726 0.01399 -0.01315 0.00350 153 8D+2 -0.01200 -0.01259 0.00405 -0.00519 -0.00368 154 8D-2 0.02861 0.03377 -0.02235 0.02531 -0.00636 155 8 Cu 1S 0.01735 -0.00364 -0.01236 -0.02721 -0.00883 156 2S 0.06500 -0.05974 -0.10664 -0.07948 -0.04620 157 3S -5.49803 -6.83613 -0.42427 -1.98704 -2.47948 158 4PX -0.00747 -0.01353 -0.00666 -0.01243 0.00129 159 4PY -0.01846 -0.02733 -0.03779 -0.00102 -0.00994 160 4PZ 0.00475 -0.01475 -0.01004 -0.00479 -0.00769 161 5PX 0.46680 0.71065 -0.09342 0.39368 0.09460 162 5PY 0.87191 1.35887 0.57140 0.21363 0.36930 163 5PZ -0.28019 0.53005 0.09848 0.32710 0.26607 164 6PX -0.33260 -0.52828 -0.13584 -0.22483 0.15276 165 6PY -0.17402 -0.21905 0.36758 -0.12881 -0.05174 166 6PZ 1.80372 1.47260 0.05902 0.26996 -0.19871 167 7D 0 -0.01209 -0.02511 0.02226 -0.00751 0.00355 168 7D+1 0.03733 -0.00808 0.03832 -0.05123 -0.00724 169 7D-1 0.02480 -0.03954 -0.01913 -0.03003 -0.02444 170 7D+2 0.02701 0.05838 0.06799 -0.02784 0.00914 171 7D-2 -0.03160 -0.05535 0.02551 -0.02283 -0.01085 172 8D 0 0.00684 0.01278 -0.00629 -0.00035 -0.00410 173 8D+1 0.00507 -0.01058 0.00178 0.01390 0.00210 174 8D-1 0.00779 -0.02226 0.00955 -0.00046 0.00778 175 8D+2 0.00504 0.00946 -0.01783 0.01951 -0.00092 176 8D-2 -0.01547 -0.02869 -0.00019 -0.00337 -0.00231 177 9 C 1S 0.02663 -0.01693 0.08547 -0.00154 -0.00217 178 2S -0.05350 0.03295 -0.15117 0.03186 0.00345 179 3S -0.55354 0.40564 -1.89790 0.05759 0.04984 180 4PX -0.10868 0.14119 -0.04908 -0.37267 -0.75237 181 4PY 0.11508 -0.04938 0.25644 0.64551 -0.37256 182 4PZ -0.08894 0.16735 0.18063 -0.22732 0.25703 183 5PX 0.23570 -0.53705 0.75284 0.53416 1.55700 184 5PY -0.67941 1.00914 -0.81306 -0.84969 0.81929 185 5PZ -0.06569 0.52204 0.80119 0.62730 -0.52943 186 10 O 1S 0.00830 -0.02893 -0.05108 -0.00832 -0.00167 187 2S -0.01559 0.05404 0.09012 0.00627 0.00780 188 3S -0.12412 0.41815 0.68738 0.13454 0.00367 189 4PX -0.00178 0.02257 0.02636 0.01358 -0.05971 190 4PY 0.02079 0.00214 0.05025 -0.02826 -0.00677 191 4PZ -0.00666 0.07957 0.19104 0.01035 0.00488 192 5PX -0.02203 0.08542 -0.06795 -0.07634 -0.16567 193 5PY 0.06135 -0.01694 0.33198 0.19314 -0.10182 194 5PZ -0.00288 0.12704 0.32210 0.01085 0.06794 141 142 143 144 145 V V V V V EIGENVALUES -- 0.48007 0.61655 0.65621 0.66306 0.67191 1 1 Cu 1S -0.01855 0.18734 0.07048 -0.00395 0.05489 2 2S -0.04352 0.42030 0.15803 -0.01638 0.12465 3 3S 0.32934 -1.15942 -0.68714 -0.18979 -0.50138 4 4PX -0.01062 -0.00268 -0.00538 0.01270 0.00125 5 4PY 0.01014 -0.00734 -0.00895 -0.00667 -0.00260 6 4PZ -0.01149 0.01748 -0.02305 0.00936 -0.00162 7 5PX 0.26749 0.05478 0.14075 -0.17628 0.05679 8 5PY -0.33097 0.21239 0.11659 0.13051 0.01512 9 5PZ 0.23366 -0.33009 0.33407 -0.12473 0.04449 10 6PX 0.22477 1.30755 0.35862 -0.26376 0.39794 11 6PY -0.96915 3.00904 0.41184 -0.28224 0.74930 12 6PZ 1.54423 -1.66393 0.73499 -0.17782 -0.35899 13 7D 0 -0.02296 0.04246 -0.04508 0.05808 -0.06489 14 7D+1 -0.00664 0.02025 -0.04461 -0.13987 0.07226 15 7D-1 0.01369 0.03592 -0.07108 0.11585 0.16041 16 7D+2 -0.01724 -0.00290 0.14010 0.10762 0.02751 17 7D-2 -0.01266 -0.03978 -0.15104 0.09508 -0.01730 18 8D 0 0.01672 -0.05448 0.05168 -0.08297 0.10414 19 8D+1 0.00139 -0.02137 0.06036 0.19629 -0.11825 20 8D-1 -0.00425 -0.05078 0.10259 -0.16245 -0.23641 21 8D+2 0.00923 0.00536 -0.20448 -0.16647 -0.04545 22 8D-2 0.00813 0.05293 0.21004 -0.13710 0.02299 23 2 Cu 1S 0.02909 -0.18232 -0.04050 0.03629 -0.04802 24 2S 0.11432 -0.41522 -0.07557 0.04293 -0.06443 25 3S -1.52038 1.16443 -0.07476 -0.79039 0.51630 26 4PX -0.00605 -0.00386 -0.00565 -0.00338 -0.00235 27 4PY 0.02925 -0.00171 0.01579 -0.00159 0.01163 28 4PZ 0.01238 -0.01183 0.01243 0.00185 0.00651 29 5PX -0.13449 0.09687 -0.09702 -0.05315 0.02872 30 5PY -0.22345 -0.14824 -0.05480 -0.06774 0.11640 31 5PZ -0.41542 0.10346 -0.10794 0.05065 -0.02665 32 6PX -0.05103 0.01221 -0.18827 -0.02826 -0.24217 33 6PY 0.03451 -0.59775 0.10012 -0.35254 0.19923 34 6PZ -0.76499 0.22009 0.22196 -0.18868 0.57635 35 7D 0 -0.01278 -0.02281 0.03416 -0.03372 -0.10206 36 7D+1 0.01427 0.00593 0.02842 0.15036 0.01638 37 7D-1 0.01306 -0.12922 0.07251 -0.05768 0.12961 38 7D+2 -0.01849 0.02393 -0.18600 -0.10319 0.02652 39 7D-2 -0.03716 0.04885 0.08084 -0.00040 0.06544 40 8D 0 0.03611 0.00649 -0.06187 0.06217 0.15136 41 8D+1 -0.03306 -0.01795 -0.04229 -0.23119 -0.03109 42 8D-1 0.03794 0.20037 -0.11844 0.09930 -0.20442 43 8D+2 0.02571 -0.07877 0.27915 0.16600 -0.04794 44 8D-2 0.06540 -0.08512 -0.12113 -0.00148 -0.09553 45 3 Cu 1S 0.01493 -0.09276 -0.07856 -0.03115 -0.03171 46 2S 0.03527 -0.19852 -0.14524 -0.02378 -0.08298 47 3S 0.66392 -0.42330 0.61598 1.03025 -0.47694 48 4PX 0.00363 -0.00309 -0.00242 0.01020 -0.00694 49 4PY -0.00059 0.01055 -0.00721 -0.00597 0.00003 50 4PZ -0.00471 0.00630 -0.00650 0.00049 0.00164 51 5PX -0.07099 0.08258 -0.14086 -0.32427 0.11886 52 5PY -0.10543 -0.25197 -0.03474 -0.06133 0.04689 53 5PZ 0.09180 -0.08778 0.15906 0.12219 -0.06673 54 6PX -0.02126 -0.22095 -0.21772 -0.04535 0.02942 55 6PY 0.04536 0.22562 -0.28573 -0.08396 -0.29109 56 6PZ 0.17643 0.18770 -0.21543 0.20389 -0.22290 57 7D 0 0.00912 -0.05207 0.04986 -0.05574 0.03293 58 7D+1 -0.00440 0.06356 -0.08960 -0.04172 -0.00783 59 7D-1 -0.02218 0.00425 -0.06222 -0.07174 -0.16515 60 7D+2 0.01087 -0.11213 0.01711 0.13422 -0.05707 61 7D-2 -0.00129 0.07679 0.12511 0.03349 -0.03188 62 8D 0 -0.01340 0.06567 -0.09061 0.06937 -0.04750 63 8D+1 0.00522 -0.08309 0.10695 0.02792 0.01682 64 8D-1 0.01556 -0.01035 0.07791 0.09788 0.24123 65 8D+2 -0.01632 0.13669 -0.02086 -0.18663 0.08030 66 8D-2 0.00167 -0.09055 -0.16691 -0.03251 0.04289 67 4 Cu 1S 0.02631 -0.14394 -0.10323 0.00204 -0.09324 68 2S 0.07476 -0.32396 -0.19903 0.01850 -0.16302 69 3S 0.39151 0.53539 0.98128 0.35172 1.02737 70 4PX -0.00536 0.01076 0.00363 -0.00755 -0.00251 71 4PY 0.00365 -0.00114 0.00192 0.00290 0.00185 72 4PZ -0.00156 0.00839 -0.00105 -0.00300 -0.00548 73 5PX 0.13992 -0.07683 0.18489 0.08649 0.20655 74 5PY -0.10747 0.10057 -0.03799 0.04129 0.08156 75 5PZ 0.07957 -0.11029 0.05013 -0.03440 0.09072 76 6PX -0.06944 0.20707 0.11279 0.07317 0.17224 77 6PY 0.32471 -0.61730 -0.21593 0.37351 0.26535 78 6PZ -0.13475 0.35001 0.02000 -0.14447 -0.14656 79 7D 0 0.00217 -0.01312 0.02157 0.08443 -0.05654 80 7D+1 0.01969 -0.06704 0.02544 -0.01050 0.06533 81 7D-1 0.00217 -0.01397 -0.01797 -0.14713 -0.07417 82 7D+2 0.01372 -0.07296 0.05921 -0.08834 -0.08515 83 7D-2 -0.00818 0.06182 0.07754 -0.10499 -0.03811 84 8D 0 -0.00169 0.01083 -0.05189 -0.12465 0.07149 85 8D+1 -0.01286 0.08502 -0.02831 0.00395 -0.08826 86 8D-1 -0.00224 0.01462 0.01763 0.21508 0.10380 87 8D+2 -0.00776 0.09511 -0.06754 0.12173 0.13583 88 8D-2 0.00265 -0.06410 -0.10278 0.15601 0.07773 89 5 Cu 1S 0.03553 -0.15794 -0.07640 -0.01388 -0.02930 90 2S 0.08946 -0.33813 -0.15778 -0.01182 -0.09654 91 3S -0.55900 1.31178 0.30148 0.42696 -0.45908 92 4PX -0.00279 -0.00166 0.00100 0.00047 0.00084 93 4PY 0.00078 0.00183 0.00352 0.00015 0.00134 94 4PZ 0.00850 -0.01251 0.00003 0.00339 -0.01322 95 5PX 0.01422 0.07685 0.04035 0.05697 -0.07238 96 5PY 0.08576 -0.01530 0.06217 -0.01054 -0.09635 97 5PZ -0.02690 -0.05846 0.05210 -0.15998 0.23913 98 6PX -0.03315 -0.10816 0.03118 0.14860 -0.46008 99 6PY -0.12850 -0.49028 0.29373 0.00186 -0.48636 100 6PZ -0.03478 -0.31736 -0.04998 -0.04449 -0.03489 101 7D 0 -0.00266 -0.04705 -0.11346 0.07891 -0.05649 102 7D+1 0.00479 -0.02846 0.07777 0.02410 -0.06345 103 7D-1 -0.01124 -0.01633 0.07290 -0.03302 -0.17259 104 7D+2 -0.00448 -0.02086 -0.01504 0.07818 0.04518 105 7D-2 -0.00220 0.03291 0.08250 0.03941 -0.03337 106 8D 0 -0.00301 0.07480 0.14659 -0.09919 0.07118 107 8D+1 0.00021 0.02778 -0.12010 -0.04752 0.09490 108 8D-1 0.00450 0.01424 -0.11924 0.05198 0.25507 109 8D+2 0.00534 0.02416 0.01662 -0.11567 -0.06872 110 8D-2 0.00650 -0.03378 -0.10507 -0.05579 0.05264 111 6 Cu 1S 0.01607 -0.10986 -0.04712 0.04271 -0.02540 112 2S 0.04956 -0.25259 -0.09119 0.04600 -0.08137 113 3S 0.86612 -1.17123 0.12106 -0.87702 -0.85935 114 4PX -0.00084 0.00608 0.00516 0.00716 0.00734 115 4PY 0.00387 -0.00797 -0.00288 -0.00154 -0.00332 116 4PZ -0.00399 0.00716 -0.00179 0.00430 0.00637 117 5PX 0.05864 -0.17334 -0.02463 -0.06619 -0.02974 118 5PY -0.15641 0.17076 -0.02018 0.28327 0.17113 119 5PZ 0.15575 -0.15875 0.06284 -0.19354 -0.16990 120 6PX 0.25801 -0.42220 0.00774 0.21803 0.35029 121 6PY 0.00542 -0.22809 -0.01200 0.08628 0.09629 122 6PZ -0.10004 0.06035 0.00358 0.04898 0.15795 123 7D 0 0.01797 -0.03312 0.02054 -0.02779 -0.02578 124 7D+1 0.00753 -0.04269 0.00380 0.05545 -0.06997 125 7D-1 -0.01795 0.04365 -0.01895 0.17279 0.02934 126 7D+2 -0.00733 0.04548 -0.07745 0.09402 0.10226 127 7D-2 -0.01263 0.10308 0.11224 0.00539 0.05146 128 8D 0 -0.01641 0.03870 -0.03430 0.04828 0.03889 129 8D+1 -0.00322 0.05025 -0.00288 -0.08605 0.09951 130 8D-1 0.00872 -0.05534 0.01829 -0.20917 -0.02322 131 8D+2 0.00342 -0.05790 0.10674 -0.11510 -0.13827 132 8D-2 0.00752 -0.12205 -0.16246 -0.00908 -0.07684 133 7 Cu 1S -0.00366 -0.00164 0.00287 -0.00466 -0.00369 134 2S -0.01549 0.00834 -0.01248 -0.01231 -0.02434 135 3S -0.19801 1.13178 -0.11119 0.10922 -0.02487 136 4PX 0.00044 -0.00410 0.00150 0.00923 0.00590 137 4PY 0.00106 -0.00073 -0.00269 -0.00342 -0.00004 138 4PZ -0.00331 0.00618 -0.01060 0.00367 0.00644 139 5PX 0.03796 0.09728 -0.01624 -0.05500 -0.05999 140 5PY -0.10240 0.09196 -0.02230 0.02706 -0.03270 141 5PZ 0.02576 -0.10103 0.11521 -0.06596 -0.00393 142 6PX -0.01668 -0.00576 0.07416 -0.03602 -0.08978 143 6PY -0.08132 0.19943 -0.10732 0.05114 -0.00220 144 6PZ -0.24090 0.10409 -0.02051 0.08064 -0.26157 145 7D 0 -0.00090 0.03690 -0.02327 -0.00282 0.13214 146 7D+1 0.00036 0.02289 0.11475 0.08099 -0.06668 147 7D-1 -0.00530 0.02737 0.12431 -0.08472 -0.14493 148 7D+2 0.00702 0.03210 -0.07696 -0.19784 0.00631 149 7D-2 -0.00148 -0.04970 -0.02662 -0.09024 -0.12265 150 8D 0 0.00029 -0.05363 0.04579 0.00236 -0.19810 151 8D+1 -0.00459 -0.02998 -0.16826 -0.11890 0.10508 152 8D-1 0.01051 -0.04078 -0.17698 0.12209 0.22687 153 8D+2 -0.00178 -0.04496 0.11855 0.29966 -0.00393 154 8D-2 -0.00755 0.07141 0.03159 0.13821 0.17419 155 8 Cu 1S 0.00715 -0.09454 -0.02157 -0.00279 -0.06193 156 2S -0.00184 -0.19684 -0.09234 -0.00183 -0.10042 157 3S -0.30789 -0.61320 -0.95773 -0.01230 0.86744 158 4PX -0.00004 -0.00195 0.00023 0.00421 0.00272 159 4PY -0.00679 -0.00111 -0.00467 -0.00373 0.00159 160 4PZ -0.00060 -0.00595 -0.01232 0.00023 0.00371 161 5PX -0.00225 0.01274 0.09579 -0.04998 -0.18693 162 5PY 0.16580 -0.01694 0.27611 0.05287 -0.23366 163 5PZ -0.00496 0.10972 0.26487 -0.05964 -0.00038 164 6PX -0.11488 -0.17346 0.16540 -0.04089 0.03739 165 6PY 0.10208 -0.24922 0.02051 0.03549 -0.21389 166 6PZ 0.09449 0.28736 -0.36114 -0.01435 0.29011 167 7D 0 0.00592 -0.01496 0.05150 -0.01935 -0.09323 168 7D+1 0.01788 -0.05855 -0.06816 0.10120 0.02487 169 7D-1 0.00578 -0.07948 -0.16138 -0.03692 -0.02483 170 7D+2 0.02614 -0.01104 0.04126 -0.04890 -0.03039 171 7D-2 -0.00138 0.02990 -0.07897 0.02436 0.09553 172 8D 0 -0.00300 0.01628 -0.06698 0.02764 0.13280 173 8D+1 -0.01492 0.07546 0.08290 -0.14268 -0.04058 174 8D-1 -0.00591 0.10378 0.20283 0.06275 0.03529 175 8D+2 -0.02098 0.01084 -0.04359 0.06778 0.03052 176 8D-2 0.00114 -0.03291 0.09013 -0.03547 -0.10592 177 9 C 1S -0.04091 -0.02057 0.00010 -0.01293 0.00785 178 2S 0.25127 0.33549 0.17606 -0.05860 0.17908 179 3S 0.43245 -0.85737 0.22941 -0.24900 0.38333 180 4PX -0.12257 0.09926 -0.02004 -0.01349 -0.00633 181 4PY -0.47569 -0.17744 -0.01057 0.05471 -0.04581 182 4PZ -1.08000 0.05455 -0.06810 0.04200 -0.06274 183 5PX 0.19235 0.04194 0.02218 0.02363 -0.12478 184 5PY 0.42886 0.10367 0.09927 0.12320 -0.01610 185 5PZ 1.18092 0.14924 -0.09859 0.11664 -0.16933 186 10 O 1S 0.03903 -0.00654 0.01511 -0.01997 0.02513 187 2S -0.16081 -0.01240 -0.02469 0.06350 -0.06330 188 3S 0.09774 0.24944 -0.14514 0.16351 -0.22623 189 4PX -0.02242 0.34547 0.17342 0.07588 -0.10922 190 4PY -0.24474 -0.48338 0.32923 0.00639 0.17650 191 4PZ -0.38179 0.01480 0.07983 -0.29652 0.32439 192 5PX -0.04926 -0.46545 -0.24007 -0.08898 0.16281 193 5PY -0.17837 0.68230 -0.57490 0.06242 -0.37992 194 5PZ -0.46123 0.03030 -0.27257 0.55931 -0.68231 146 147 148 149 150 V V V V V EIGENVALUES -- 0.68366 0.69429 0.70014 0.70642 0.72628 1 1 Cu 1S 0.00994 0.01708 0.05204 -0.01695 -0.00463 2 2S 0.00208 0.01222 0.10132 -0.04887 -0.00661 3 3S -0.47369 -0.96575 -0.64176 -0.12124 0.12924 4 4PX 0.00179 0.01447 0.00770 -0.00359 -0.00437 5 4PY -0.00795 -0.01640 -0.00912 -0.01066 0.00436 6 4PZ -0.00733 0.00030 -0.00432 -0.00878 -0.00981 7 5PX -0.02806 -0.14661 -0.03696 0.01365 0.12099 8 5PY 0.20102 0.36018 0.13028 0.19235 -0.06273 9 5PZ 0.04171 0.01517 -0.00723 0.16267 0.19734 10 6PX 0.28271 -0.94950 1.00220 -0.86989 1.49737 11 6PY 0.69446 0.85808 0.73353 -0.47437 -0.06383 12 6PZ 0.06312 -0.34258 -0.51938 1.65471 1.45766 13 7D 0 -0.18991 -0.01259 0.00329 -0.17801 -0.08799 14 7D+1 -0.03420 -0.20681 -0.03391 0.00839 0.08706 15 7D-1 -0.06790 -0.00468 0.05100 -0.00309 0.00977 16 7D+2 0.06526 -0.12395 -0.03179 -0.04924 0.11019 17 7D-2 0.05269 0.01829 -0.10166 0.05934 -0.01042 18 8D 0 0.28322 0.02231 -0.01014 0.27912 0.14035 19 8D+1 0.04964 0.30463 0.04083 -0.01330 -0.14064 20 8D-1 0.09238 0.01988 -0.08005 -0.00089 -0.01587 21 8D+2 -0.09247 0.19898 0.05833 0.08191 -0.17524 22 8D-2 -0.08931 -0.02542 0.15924 -0.09345 0.01727 23 2 Cu 1S -0.02957 -0.05606 0.00458 -0.00777 0.00745 24 2S -0.10242 -0.12166 0.03859 -0.01394 -0.00221 25 3S 0.55162 1.32791 0.51258 0.52840 -0.14996 26 4PX -0.00668 -0.00163 -0.00135 0.00387 -0.00020 27 4PY -0.01618 -0.01569 -0.01069 -0.01069 -0.00372 28 4PZ -0.00696 0.00659 0.00144 -0.00016 0.00145 29 5PX 0.19807 0.01869 0.03157 -0.13803 0.01113 30 5PY 0.14849 0.44904 0.32489 0.01824 0.02918 31 5PZ 0.04727 -0.06456 0.02345 0.02012 -0.10500 32 6PX -0.26061 0.03366 0.13178 0.69823 -0.26312 33 6PY -0.18206 0.41999 -0.36328 0.35688 -0.06010 34 6PZ 0.09764 0.37133 -0.38330 -0.55795 -0.29434 35 7D 0 -0.06422 0.04655 -0.03675 0.03641 0.16573 36 7D+1 0.12592 -0.04561 0.03222 -0.09818 -0.03767 37 7D-1 0.07896 0.01288 0.03686 -0.01057 -0.09108 38 7D+2 0.04875 -0.03921 -0.04663 0.00377 -0.09865 39 7D-2 0.01808 -0.07355 -0.02177 -0.02736 -0.06097 40 8D 0 0.10310 -0.07930 0.03408 -0.06912 -0.27180 41 8D+1 -0.20093 0.07080 -0.06318 0.16691 0.06188 42 8D-1 -0.11536 -0.01234 -0.04765 0.02209 0.14561 43 8D+2 -0.07006 0.05686 0.05520 -0.03209 0.17708 44 8D-2 -0.05144 0.10026 0.00085 0.03766 0.09399 45 3 Cu 1S 0.01986 0.02020 -0.03791 0.00108 0.02058 46 2S 0.07031 0.05973 -0.09383 0.00116 0.04938 47 3S -0.11185 -0.41327 -0.63232 0.33350 -0.26413 48 4PX 0.00147 0.00106 -0.00637 0.00461 0.00378 49 4PY 0.00196 0.00011 -0.00543 -0.00604 0.00142 50 4PZ -0.00626 0.00072 0.00254 0.00076 0.00443 51 5PX -0.07462 0.00179 0.10956 -0.08201 -0.08130 52 5PY 0.06955 0.19814 0.17167 0.05802 0.02368 53 5PZ 0.06613 0.03221 -0.04358 -0.03730 -0.12966 54 6PX 0.16976 0.15704 -0.07302 -0.34438 -0.01760 55 6PY -0.08270 -0.09572 0.26397 0.52167 -0.00524 56 6PZ -0.01874 -0.10469 0.21859 -0.04966 -0.13447 57 7D 0 0.08529 -0.08421 0.04194 0.00275 0.05119 58 7D+1 -0.12350 -0.02005 0.01661 -0.01937 -0.02314 59 7D-1 -0.03361 0.06024 -0.04570 0.06871 0.18883 60 7D+2 -0.01811 0.08243 0.06506 -0.01756 0.02312 61 7D-2 -0.06833 -0.01023 0.02445 -0.05780 0.12701 62 8D 0 -0.12483 0.14268 -0.05840 -0.00574 -0.09141 63 8D+1 0.17452 0.02076 -0.02711 0.03742 0.04108 64 8D-1 0.04699 -0.08623 0.07328 -0.10721 -0.29851 65 8D+2 0.05133 -0.09950 -0.09262 0.03194 -0.02440 66 8D-2 0.10143 0.00975 -0.04266 0.08926 -0.20497 67 4 Cu 1S -0.00285 0.00234 -0.03788 -0.00857 -0.03227 68 2S -0.00259 -0.05280 -0.08359 -0.01734 0.00695 69 3S 0.30094 -1.22344 0.21479 0.29694 1.63596 70 4PX -0.00411 0.00700 0.00362 -0.00225 -0.00577 71 4PY -0.00663 -0.00920 0.00502 -0.00460 0.01234 72 4PZ 0.00190 0.00645 -0.00032 0.00221 -0.01085 73 5PX 0.10124 -0.34903 -0.05090 0.08347 0.38614 74 5PY 0.15196 0.03288 -0.07502 0.07619 -0.06977 75 5PZ -0.05802 -0.18118 0.02524 -0.05541 0.18703 76 6PX 0.13546 0.01684 -0.04714 0.09515 0.03452 77 6PY 0.29670 -0.22992 -0.22242 -0.11039 0.05740 78 6PZ -0.21965 0.05041 0.25147 -0.14760 -0.09681 79 7D 0 0.01765 0.09024 -0.08527 -0.03110 -0.00012 80 7D+1 0.10162 -0.11730 0.01918 0.12044 0.13307 81 7D-1 0.02240 -0.03638 0.09307 0.03341 -0.18556 82 7D+2 -0.04060 -0.16342 -0.12283 -0.10725 0.05126 83 7D-2 -0.00155 -0.01481 0.02978 -0.05505 0.00752 84 8D 0 -0.02710 -0.11949 0.13048 0.04883 -0.02537 85 8D+1 -0.14868 0.14892 -0.03168 -0.18462 -0.19302 86 8D-1 -0.02917 0.06431 -0.14562 -0.04645 0.28576 87 8D+2 0.06798 0.21874 0.18249 0.16629 -0.05400 88 8D-2 -0.00029 0.00616 -0.03571 0.08025 0.00925 89 5 Cu 1S 0.02810 -0.02428 -0.06239 0.03259 0.05016 90 2S 0.02110 -0.06072 -0.11257 0.00674 0.05731 91 3S -0.72316 0.36502 0.56931 -1.54130 -1.28047 92 4PX -0.00274 -0.00409 0.00503 -0.00520 -0.00221 93 4PY -0.00572 -0.00795 0.00480 -0.00772 -0.00649 94 4PZ -0.00468 -0.00086 0.00172 -0.01041 -0.00513 95 5PX 0.00389 0.11460 -0.04082 -0.01212 -0.08788 96 5PY 0.00353 0.14918 -0.02169 -0.00114 0.01846 97 5PZ 0.26326 0.00933 -0.11044 0.41092 0.28100 98 6PX -0.07504 0.14873 -0.08459 0.01222 -0.21297 99 6PY -0.29211 0.08503 -0.28532 0.04502 -0.08347 100 6PZ -0.03702 0.01012 -0.15041 0.00928 -0.00965 101 7D 0 -0.16088 0.00304 -0.02541 -0.14091 -0.08310 102 7D+1 0.07620 0.11927 0.03152 -0.00123 -0.05670 103 7D-1 0.10683 -0.03100 -0.03906 -0.01570 -0.07579 104 7D+2 0.03481 -0.13919 -0.18725 0.02212 -0.04489 105 7D-2 0.03640 -0.05906 -0.00853 -0.06315 -0.15230 106 8D 0 0.20799 -0.00628 0.04259 0.18151 0.11150 107 8D+1 -0.10491 -0.18208 -0.05350 0.01772 0.10867 108 8D-1 -0.14777 0.04645 0.04702 0.03731 0.13021 109 8D+2 -0.04596 0.21233 0.28173 -0.02713 0.07586 110 8D-2 -0.07307 0.08410 0.02641 0.08131 0.22960 111 6 Cu 1S 0.00354 -0.02718 -0.03654 0.03251 -0.01099 112 2S -0.00070 -0.04091 -0.07319 0.06452 -0.05270 113 3S -0.57075 0.39780 0.12699 -0.04689 -0.06488 114 4PX -0.00155 -0.00272 0.00533 0.00117 0.01331 115 4PY -0.00560 0.00716 0.00098 -0.00116 -0.00525 116 4PZ -0.00411 -0.00600 -0.00246 -0.00296 0.01074 117 5PX 0.07633 -0.05795 -0.11986 0.05418 -0.03848 118 5PY 0.15847 -0.16221 -0.05546 0.08171 0.12331 119 5PZ -0.01967 0.03856 0.03854 -0.03247 -0.15660 120 6PX 0.24750 -0.14640 -0.19728 -0.07843 0.05226 121 6PY -0.03054 -0.19358 -0.12332 0.01820 0.01023 122 6PZ -0.01414 0.04905 -0.02020 -0.16058 -0.14856 123 7D 0 0.09867 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0.02792 182 4PZ 0.05816 -0.03242 0.05678 0.01543 0.01898 183 5PX -0.21396 -0.07001 -0.24132 0.38042 -0.11797 184 5PY -0.21290 -0.14628 0.18458 0.12853 -0.08522 185 5PZ 0.03564 -0.02266 0.07847 -0.10321 0.12035 186 10 O 1S -0.00383 0.01713 -0.02190 -0.00344 -0.00592 187 2S -0.00125 -0.03606 0.06684 0.00592 0.02140 188 3S 0.04487 -0.15556 0.24467 0.06338 0.03278 189 4PX -0.25584 -0.03815 -0.30040 0.48870 -0.16159 190 4PY -0.37041 0.01278 0.02179 0.22180 -0.12703 191 4PZ 0.07852 0.35548 -0.44179 -0.24707 0.02727 192 5PX 0.41334 0.05443 0.49585 -0.78526 0.26876 193 5PY 0.60463 -0.09410 0.03689 -0.33235 0.23421 194 5PZ -0.05246 -0.68571 0.82338 0.42222 0.00535 151 152 153 154 155 V V V V V EIGENVALUES -- 0.73199 0.73518 0.76034 0.76959 0.77929 1 1 Cu 1S 0.06806 0.02115 -0.13086 -0.06847 0.03956 2 2S 0.12397 0.03170 -0.24636 -0.12446 0.06621 3 3S -0.94285 -0.62578 1.73936 1.38567 -0.90509 4 4PX 0.00054 0.00643 0.02820 -0.00116 0.00082 5 4PY -0.01101 -0.00917 -0.00922 0.00991 -0.00006 6 4PZ -0.00104 -0.01111 -0.00625 0.00182 0.01271 7 5PX 0.02605 -0.05479 -0.59278 -0.09506 0.12830 8 5PY 0.15768 0.19606 0.31175 -0.04971 -0.03618 9 5PZ -0.00288 0.16200 0.21151 0.04658 -0.16292 10 6PX -0.01857 0.16482 -1.46632 -0.10964 0.15005 11 6PY 1.17218 1.38656 2.10038 0.55271 -0.57491 12 6PZ 0.47890 0.25434 0.28843 -0.09553 -1.01051 13 7D 0 -0.10905 -0.01425 -0.04540 -0.00925 -0.01347 14 7D+1 -0.01776 -0.08048 -0.08466 0.09262 0.03589 15 7D-1 0.02396 0.02224 0.12671 0.02767 0.16650 16 7D+2 -0.06143 -0.03437 0.07245 -0.12839 -0.00802 17 7D-2 -0.01538 -0.08643 -0.08017 -0.04839 0.11124 18 8D 0 0.17367 0.02158 0.08242 0.02322 0.01765 19 8D+1 0.02763 0.12290 0.13796 -0.14817 -0.06419 20 8D-1 -0.03702 -0.03490 -0.22177 -0.05485 -0.26470 21 8D+2 0.09796 0.06048 -0.10582 0.21767 0.01098 22 8D-2 0.02084 0.14118 0.15748 0.09784 -0.19077 23 2 Cu 1S -0.03085 -0.01220 0.01141 -0.00622 0.01056 24 2S -0.00292 0.01989 0.03411 -0.01639 0.02850 25 3S 0.77097 0.96703 2.12882 2.11998 -0.72990 26 4PX -0.00116 0.00951 0.03769 0.02142 -0.00588 27 4PY 0.00500 -0.00571 -0.03648 -0.03924 0.01133 28 4PZ -0.00306 0.00513 -0.02394 -0.01230 0.02207 29 5PX 0.01192 -0.18222 -0.54861 0.03166 0.04607 30 5PY 0.15870 0.42296 0.35216 0.25066 0.07950 31 5PZ 0.07151 -0.04626 0.39228 0.04268 -0.23267 32 6PX -0.12700 -0.34206 -0.20065 0.08053 0.08967 33 6PY -0.45546 -0.25246 -0.18827 0.26042 0.13327 34 6PZ -0.13170 0.13918 0.30224 0.06001 0.18963 35 7D 0 -0.08572 0.02364 -0.13398 0.01094 0.06237 36 7D+1 -0.14924 -0.15831 -0.08693 0.06346 0.00646 37 7D-1 0.05223 -0.08528 0.01244 0.02132 -0.09841 38 7D+2 0.05147 -0.04787 -0.01562 -0.06809 -0.00598 39 7D-2 0.04830 -0.09603 -0.08004 -0.02056 -0.07588 40 8D 0 0.11331 -0.05514 0.19485 -0.06986 -0.08263 41 8D+1 0.24363 0.25158 0.13179 -0.12859 -0.01268 42 8D-1 -0.08452 0.14803 -0.00268 -0.02860 0.16962 43 8D+2 -0.11491 0.06153 -0.02326 0.05960 0.02671 44 8D-2 -0.09755 0.14214 0.10588 0.00379 0.14399 45 3 Cu 1S -0.08220 -0.02222 0.07758 0.05019 -0.01732 46 2S -0.19809 -0.05554 0.19384 0.04218 -0.05103 47 3S 0.22849 -0.18619 0.23917 -1.70571 -0.26521 48 4PX -0.01062 -0.00597 -0.00509 -0.01386 0.00072 49 4PY 0.00282 0.00676 0.01105 0.00303 -0.00133 50 4PZ 0.00394 0.00994 0.00242 0.00812 0.00050 51 5PX 0.12670 0.06784 -0.09173 0.37077 0.06481 52 5PY -0.01304 0.05589 -0.04862 0.22809 0.05706 53 5PZ -0.07210 -0.10961 0.05637 -0.21753 -0.04140 54 6PX -0.10093 0.19225 0.29512 0.21509 -0.03920 55 6PY -0.07516 -0.28632 -0.12400 0.28559 -0.11535 56 6PZ -0.00034 0.02387 -0.21986 -0.13286 0.04753 57 7D 0 0.05008 -0.13066 -0.00042 0.10743 0.09514 58 7D+1 -0.01110 0.06893 -0.19599 0.14279 0.02897 59 7D-1 -0.03121 0.07142 -0.01820 -0.07702 0.17741 60 7D+2 -0.11905 0.08816 0.05877 0.02999 -0.02045 61 7D-2 0.00049 0.10746 0.11850 0.15406 0.07266 62 8D 0 -0.08055 0.21233 -0.00714 -0.16418 -0.15840 63 8D+1 0.02507 -0.11265 0.30069 -0.21097 -0.03616 64 8D-1 0.04577 -0.10360 0.03324 0.13779 -0.29966 65 8D+2 0.18510 -0.13083 -0.08017 -0.05483 0.03893 66 8D-2 -0.00147 -0.17717 -0.20513 -0.27245 -0.12942 67 4 Cu 1S -0.05247 -0.01005 0.12628 0.06629 -0.05268 68 2S -0.12530 -0.04113 0.26094 0.13093 -0.10763 69 3S 0.17301 -0.18342 -0.79863 -0.86714 0.73787 70 4PX 0.00019 0.00401 -0.00588 0.00197 -0.00482 71 4PY -0.00254 -0.00293 0.00459 0.00570 -0.00296 72 4PZ 0.00721 -0.00109 -0.00562 0.00251 0.00055 73 5PX 0.01572 -0.10767 -0.02967 -0.20610 0.20549 74 5PY 0.04125 -0.05193 -0.09977 -0.19377 0.19235 75 5PZ -0.13910 -0.01102 -0.04442 -0.00634 0.00168 76 6PX 0.13038 0.06232 -0.00770 -0.18438 0.08416 77 6PY -0.09837 -0.09630 -0.25133 -0.11963 0.29924 78 6PZ -0.03522 -0.12242 -0.18767 0.06196 0.18940 79 7D 0 0.13922 0.05254 0.04352 -0.04924 -0.07820 80 7D+1 -0.16868 0.05988 0.02814 -0.03844 -0.09603 81 7D-1 -0.08285 0.10100 0.11833 -0.03895 0.06062 82 7D+2 0.11090 -0.12369 0.07500 0.03944 0.01396 83 7D-2 0.02772 0.06246 0.00750 -0.09892 -0.03776 84 8D 0 -0.22324 -0.08459 -0.07441 0.09788 0.12438 85 8D+1 0.25784 -0.10111 -0.05167 0.06246 0.15932 86 8D-1 0.13046 -0.15748 -0.19952 0.06744 -0.11021 87 8D+2 -0.17739 0.18684 -0.12932 -0.06560 -0.02210 88 8D-2 -0.04416 -0.11016 -0.02253 0.14594 0.08447 89 5 Cu 1S -0.03802 -0.01297 0.12180 0.06499 -0.04550 90 2S -0.12474 -0.03323 0.24695 0.12691 -0.09124 91 3S -0.54002 0.02446 -0.91203 -0.75955 0.08842 92 4PX -0.00388 -0.00420 0.00626 -0.00117 0.00093 93 4PY -0.00867 0.00024 0.00478 0.00597 0.00018 94 4PZ -0.00811 0.00122 0.00268 -0.00352 -0.00618 95 5PX 0.03047 0.10436 -0.08831 -0.09939 -0.07137 96 5PY 0.04610 0.03093 -0.25426 -0.20838 -0.06049 97 5PZ 0.22734 0.01019 0.13330 0.17844 0.06998 98 6PX 0.15959 -0.02428 0.23696 -0.15473 -0.09786 99 6PY -0.11108 -0.15654 -0.26849 -0.09482 -0.12348 100 6PZ -0.09159 -0.06882 0.19063 0.14029 0.06415 101 7D 0 -0.11299 -0.04373 0.07193 0.01753 -0.01385 102 7D+1 0.05461 -0.06032 0.10877 -0.06777 0.08983 103 7D-1 -0.08789 -0.00303 -0.05322 0.10916 -0.00619 104 7D+2 0.04910 0.23284 -0.00316 0.02197 -0.01074 105 7D-2 -0.05237 0.07526 -0.07824 -0.02437 0.17020 106 8D 0 0.15912 0.06409 -0.12427 -0.03075 0.02496 107 8D+1 -0.08168 0.08931 -0.17579 0.12451 -0.14973 108 8D-1 0.14849 0.00368 0.11054 -0.16580 0.00795 109 8D+2 -0.07766 -0.37013 0.00293 -0.02489 0.01939 110 8D-2 0.07275 -0.11271 0.11231 0.02690 -0.29107 111 6 Cu 1S -0.03063 -0.01023 0.06867 0.03087 -0.00989 112 2S -0.05998 -0.00288 0.09684 0.08653 -0.05713 113 3S -0.18654 0.16744 -1.26475 0.24890 -0.69163 114 4PX -0.00374 -0.00083 0.00232 0.00059 0.00138 115 4PY 0.00492 0.00413 -0.00470 0.00353 -0.00251 116 4PZ 0.00332 -0.00779 0.00405 -0.00257 0.00079 117 5PX 0.03599 -0.02297 -0.00728 -0.03688 0.04410 118 5PY -0.07090 -0.13605 0.22089 -0.15482 0.20297 119 5PZ -0.09343 0.08930 -0.25279 0.03079 -0.08926 120 6PX 0.02111 0.09080 -0.01631 -0.14754 0.20159 121 6PY -0.12935 -0.18651 -0.01475 -0.11186 0.11090 122 6PZ -0.06888 -0.08554 -0.22149 -0.10746 0.05853 123 7D 0 0.00715 0.08378 0.12581 0.15417 0.05914 124 7D+1 0.17459 -0.05457 -0.12529 0.15007 -0.07379 125 7D-1 0.13215 -0.06125 0.08048 -0.05171 0.14780 126 7D+2 -0.10249 0.09205 -0.10252 -0.06693 -0.00663 127 7D-2 0.09236 0.01304 -0.02063 0.03439 0.10320 128 8D 0 -0.02118 -0.14035 -0.21089 -0.26653 -0.09635 129 8D+1 -0.27929 0.08251 0.20326 -0.24579 0.11281 130 8D-1 -0.20703 0.09066 -0.10091 0.07515 -0.22311 131 8D+2 0.15529 -0.14459 0.18510 0.10916 0.02269 132 8D-2 -0.14665 -0.01902 0.02406 -0.06762 -0.17367 133 7 Cu 1S -0.02810 -0.01984 0.03088 0.01954 -0.00943 134 2S -0.02943 -0.04805 -0.01072 0.00808 0.00353 135 3S 0.81268 0.42086 -0.97067 -0.58378 0.40948 136 4PX -0.00024 0.00284 0.00862 0.00610 -0.00454 137 4PY -0.00960 -0.00383 0.01714 0.00675 -0.00760 138 4PZ -0.00118 -0.00408 -0.00382 -0.00301 -0.00374 139 5PX 0.09842 -0.02581 -0.33485 -0.23505 0.16084 140 5PY 0.23346 0.06471 -0.34788 -0.12956 0.14348 141 5PZ -0.02662 0.02522 0.19851 0.12857 0.02565 142 6PX -0.04533 -0.09993 -0.07809 -0.01385 0.00919 143 6PY 0.27427 0.17916 -0.12276 -0.18362 0.02206 144 6PZ 0.09391 -0.05364 0.09223 0.00333 -0.14018 145 7D 0 -0.07879 -0.07295 0.03986 0.11564 0.11777 146 7D+1 -0.14307 -0.05248 -0.08448 0.14038 -0.06395 147 7D-1 -0.00611 0.02659 0.06864 -0.05741 0.09121 148 7D+2 0.04680 0.04607 -0.02440 0.04082 -0.06046 149 7D-2 -0.04537 -0.06219 -0.03185 0.08512 0.06217 150 8D 0 0.12560 0.12341 -0.04977 -0.18776 -0.20807 151 8D+1 0.23086 0.08910 0.16359 -0.22683 0.10405 152 8D-1 0.00298 -0.04364 -0.10484 0.10142 -0.15561 153 8D+2 -0.08080 -0.07399 0.04736 -0.06955 0.10259 154 8D-2 0.09049 0.09942 0.03653 -0.15204 -0.10139 155 8 Cu 1S -0.02997 -0.02033 0.07358 0.04015 -0.04681 156 2S -0.03835 -0.05505 0.15183 0.10669 -0.03820 157 3S 0.03704 -0.50477 -0.31910 0.28677 1.30765 158 4PX 0.00324 -0.00674 0.00211 0.00228 0.00017 159 4PY 0.00496 0.00216 0.00239 0.00462 0.00458 160 4PZ 0.00963 -0.00070 -0.00019 0.00125 0.00457 161 5PX -0.06969 0.16092 0.04853 -0.03968 -0.19046 162 5PY -0.13828 0.01377 -0.05364 -0.16671 -0.29385 163 5PZ -0.05638 0.05347 0.05638 0.00462 -0.08783 164 6PX -0.00259 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-0.08826 184 5PY 0.20217 0.08707 -0.17150 -0.32202 0.14504 185 5PZ -0.04262 0.12083 -0.11849 -0.03011 0.15681 186 10 O 1S -0.00835 -0.00348 0.00191 0.00111 -0.00105 187 2S 0.01309 0.02519 -0.00820 -0.00388 0.02755 188 3S 0.14480 0.05423 0.02677 0.09371 -0.02989 189 4PX -0.16705 -0.25734 0.16949 0.03501 -0.08816 190 4PY 0.03364 0.01256 -0.16452 -0.06332 0.15919 191 4PZ -0.30000 0.02162 0.07698 0.03716 0.08052 192 5PX 0.27348 0.40618 -0.32003 -0.06183 0.14485 193 5PY -0.03667 -0.03272 0.28259 0.15076 -0.29580 194 5PZ 0.54342 -0.04652 -0.09285 -0.03694 -0.19577 156 157 158 159 160 V V V V V EIGENVALUES -- 0.81669 0.81869 0.82335 0.83856 0.88376 1 1 Cu 1S 0.00885 -0.04704 -0.21349 -0.02832 -0.00584 2 2S 0.00854 -0.05826 -0.32106 -0.02587 -0.02196 3 3S -0.38079 1.53041 4.58639 1.30496 -0.39308 4 4PX 0.00219 -0.01206 -0.00211 0.00130 -0.00827 5 4PY -0.00018 0.00190 -0.01078 0.00172 0.00124 6 4PZ -0.00387 0.00617 0.00098 0.00404 -0.00841 7 5PX -0.16848 0.16361 0.14321 -0.12608 0.28362 8 5PY 0.02446 0.01995 0.18738 -0.04832 0.03723 9 5PZ -0.15656 -0.09924 -0.08058 -0.23728 0.22808 10 6PX -0.62132 0.00216 1.64682 -0.39575 0.11005 11 6PY -0.09263 0.81224 2.56428 0.67869 0.13883 12 6PZ -0.94074 -0.31795 -0.83673 -0.86884 -0.33300 13 7D 0 -0.04565 0.03712 -0.00593 -0.01778 0.00825 14 7D+1 0.02238 0.00728 -0.00626 0.01565 -0.03998 15 7D-1 0.01114 -0.01273 0.01219 -0.06193 0.10406 16 7D+2 0.00739 0.06362 -0.00540 0.01104 0.02222 17 7D-2 -0.01394 0.05846 -0.03589 -0.02660 0.02228 18 8D 0 0.05771 -0.05460 0.00691 0.02342 -0.01206 19 8D+1 -0.02938 0.00694 0.00260 -0.01962 0.06296 20 8D-1 -0.03414 0.02178 -0.01972 0.09693 -0.16453 21 8D+2 -0.00113 -0.10633 0.01101 -0.01649 -0.03094 22 8D-2 0.01712 -0.10159 0.06000 0.03924 -0.03069 23 2 Cu 1S -0.00682 0.00770 0.00507 -0.04161 0.01008 24 2S -0.01502 0.02364 -0.00051 -0.09571 0.01964 25 3S 0.26210 -0.39896 0.93648 0.76195 -0.11963 26 4PX 0.00130 -0.01395 0.00422 -0.00171 -0.00951 27 4PY -0.00608 0.01672 -0.00804 -0.00371 -0.00577 28 4PZ -0.00943 0.01205 -0.00377 -0.01028 -0.01062 29 5PX -0.05387 0.45205 0.12824 0.25149 0.00071 30 5PY 0.13407 -0.29854 -0.15857 -0.21561 0.21113 31 5PZ 0.18315 -0.29578 -0.04368 0.14577 0.12081 32 6PX 0.12060 0.07347 -0.20552 0.10262 0.02614 33 6PY 0.08434 -0.29358 -0.34684 -0.06136 -0.02660 34 6PZ 0.26977 0.04896 0.08885 0.07715 0.08720 35 7D 0 0.03518 -0.13825 -0.09678 0.21511 -0.05745 36 7D+1 0.01833 -0.10832 -0.07398 -0.13642 0.03405 37 7D-1 0.03695 -0.14725 0.04345 0.12796 0.03677 38 7D+2 0.01990 -0.12990 0.00438 -0.11634 0.04931 39 7D-2 -0.04863 0.24537 -0.08684 0.06791 -0.00818 40 8D 0 -0.06055 0.23207 0.14922 -0.41282 0.10614 41 8D+1 -0.03223 0.18771 0.12711 0.24700 -0.05178 42 8D-1 -0.06322 0.24752 -0.07572 -0.23782 -0.07104 43 8D+2 -0.03290 0.21639 -0.03942 0.19713 -0.07126 44 8D-2 0.08341 -0.41960 0.14419 -0.13740 0.02110 45 3 Cu 1S 0.02013 -0.07340 0.11119 0.03489 -0.01338 46 2S 0.03437 -0.11758 0.22101 0.07232 -0.03277 47 3S -0.15236 0.33502 -2.10842 -0.53865 -0.15093 48 4PX 0.00091 -0.00377 -0.00751 0.00483 -0.00393 49 4PY 0.00592 -0.02390 -0.00559 -0.00144 0.00661 50 4PZ 0.00170 0.00153 0.00328 0.00874 0.00452 51 5PX 0.02104 -0.05849 0.32678 0.01516 0.07601 52 5PY 0.01548 -0.00033 0.11606 0.03318 -0.00169 53 5PZ -0.02383 0.03761 -0.18500 -0.09643 -0.08303 54 6PX 0.06672 -0.01734 0.37052 0.13408 -0.01110 55 6PY 0.00663 -0.00885 -0.09928 0.17536 -0.07405 56 6PZ 0.03948 0.09067 -0.21760 0.02159 -0.00244 57 7D 0 -0.03778 -0.22304 -0.05111 0.01467 0.02265 58 7D+1 0.07563 -0.12299 -0.10212 -0.05443 -0.08438 59 7D-1 -0.04471 0.02692 -0.00777 -0.00321 -0.06534 60 7D+2 0.08161 -0.17505 0.04155 -0.04149 -0.02151 61 7D-2 -0.02494 0.04394 0.00327 0.00556 -0.12848 62 8D 0 0.07834 0.35066 0.09999 -0.01908 -0.04248 63 8D+1 -0.13100 0.19810 0.19371 0.09597 0.15708 64 8D-1 0.08611 -0.08122 0.01404 0.01091 0.12387 65 8D+2 -0.13397 0.25958 -0.07139 0.07312 0.04796 66 8D-2 0.02946 -0.01531 -0.00719 -0.00592 0.22802 67 4 Cu 1S 0.02216 -0.03014 0.02001 0.04649 -0.01870 68 2S 0.03363 -0.06302 0.05004 0.08733 -0.03123 69 3S -0.40022 0.21225 0.13509 -0.89479 0.50777 70 4PX -0.00314 0.00217 0.00946 0.00288 0.00462 71 4PY -0.00323 -0.00359 0.00515 -0.00535 0.01001 72 4PZ 0.00205 0.00448 0.00310 -0.00185 -0.00869 73 5PX -0.07911 0.01197 -0.10003 -0.20046 0.12941 74 5PY -0.05061 0.08967 0.08449 -0.01481 -0.05550 75 5PZ 0.03306 -0.06443 -0.11699 -0.01723 0.12062 76 6PX 0.09453 0.12249 -0.23594 -0.07296 0.07596 77 6PY 0.24123 0.10390 -0.51452 -0.06178 0.05807 78 6PZ -0.07022 -0.10500 0.20282 0.04027 0.02315 79 7D 0 0.27991 -0.04550 -0.03548 -0.15984 -0.05737 80 7D+1 0.10346 0.05978 0.08443 -0.02226 -0.00583 81 7D-1 0.06986 0.02223 -0.14117 0.02351 0.00890 82 7D+2 0.07438 0.02911 0.04110 0.02557 0.00894 83 7D-2 -0.08499 -0.15030 0.18410 -0.18839 0.00230 84 8D 0 -0.46579 0.08186 0.04478 0.29835 0.09386 85 8D+1 -0.16658 -0.09859 -0.16367 0.04394 0.01741 86 8D-1 -0.10984 -0.03595 0.23391 -0.03305 -0.01922 87 8D+2 -0.12383 -0.04631 -0.08297 -0.04513 -0.00799 88 8D-2 0.11040 0.25686 -0.28427 0.31258 0.00346 89 5 Cu 1S -0.00038 -0.02745 0.01636 0.00438 0.00119 90 2S 0.00855 -0.05316 0.04071 0.01513 -0.00203 91 3S 0.22195 0.27090 0.14196 0.29601 0.08743 92 4PX 0.00490 -0.00253 0.00333 -0.00141 -0.01236 93 4PY 0.00431 -0.00213 0.00389 0.00753 -0.00272 94 4PZ 0.00071 -0.00515 -0.00949 -0.00233 -0.00061 95 5PX 0.02421 0.08800 0.04654 0.05222 0.07663 96 5PY -0.00898 0.09761 0.09081 -0.01326 0.02868 97 5PZ -0.05470 0.03581 0.14349 -0.03217 0.04608 98 6PX -0.14035 0.02313 -0.29152 0.04514 -0.02808 99 6PY -0.23470 -0.18947 -0.45170 -0.26156 -0.04799 100 6PZ 0.06184 -0.01827 0.07430 0.03017 -0.00637 101 7D 0 -0.11463 0.04615 0.08320 0.02344 0.00122 102 7D+1 -0.20138 -0.10267 -0.05089 0.15275 0.06013 103 7D-1 -0.06794 0.10441 -0.05808 -0.17863 0.00094 104 7D+2 -0.15153 -0.09155 -0.06038 0.08371 0.07706 105 7D-2 0.12189 -0.02148 0.17252 0.14026 0.03378 106 8D 0 0.18621 -0.07813 -0.16336 -0.04802 -0.00529 107 8D+1 0.33232 0.17584 0.07381 -0.28234 -0.10041 108 8D-1 0.09687 -0.18847 0.07794 0.30323 -0.00083 109 8D+2 0.25331 0.15898 0.09491 -0.15638 -0.12984 110 8D-2 -0.18566 0.04166 -0.27215 -0.23120 -0.05993 111 6 Cu 1S 0.05065 0.06061 0.05791 0.00730 0.06460 112 2S 0.08046 0.10731 0.13345 0.00279 0.14871 113 3S -0.61686 -1.26297 -1.52664 -0.53797 -0.19436 114 4PX 0.00669 0.00400 -0.01208 0.00638 -0.01166 115 4PY 0.00923 -0.00075 -0.01124 -0.00564 0.00503 116 4PZ 0.00343 -0.00145 0.00608 -0.00073 -0.00951 117 5PX 0.01127 0.00247 -0.01373 -0.08762 0.10382 118 5PY 0.06049 0.22833 0.21313 0.12260 -0.08709 119 5PZ -0.09822 -0.07525 -0.19152 -0.05126 0.10192 120 6PX 0.04611 0.01853 -0.39761 -0.16656 0.08596 121 6PY 0.04176 0.11498 0.14713 -0.01795 0.07785 122 6PZ 0.09815 -0.07846 -0.28216 0.03425 0.03229 123 7D 0 0.10565 0.08628 -0.14084 -0.05479 0.02676 124 7D+1 -0.03132 0.00334 0.11021 -0.00224 -0.15685 125 7D-1 0.09830 0.00928 -0.15350 -0.01057 0.06218 126 7D+2 -0.09085 0.01606 0.03438 -0.02881 -0.06541 127 7D-2 -0.17492 -0.03092 0.11783 -0.17589 0.07699 128 8D 0 -0.15702 -0.13099 0.22929 0.10780 -0.05404 129 8D+1 0.06527 -0.00646 -0.20858 0.00812 0.27939 130 8D-1 -0.15320 0.00170 0.26801 0.01975 -0.10622 131 8D+2 0.16163 -0.02617 -0.06090 0.05109 0.12080 132 8D-2 0.25928 0.02959 -0.16782 0.29744 -0.13186 133 7 Cu 1S -0.01153 0.04513 0.14703 0.01939 0.00402 134 2S -0.03668 0.13942 0.32691 0.03880 0.00848 135 3S -0.07781 0.32214 -0.30494 -0.18926 0.17816 136 4PX -0.00338 -0.01471 0.00554 0.00131 0.00190 137 4PY 0.00059 0.00092 -0.00235 0.00141 -0.00246 138 4PZ -0.01225 0.00414 -0.00246 -0.00344 0.00521 139 5PX 0.00228 0.27113 -0.13234 -0.06310 0.02584 140 5PY -0.01005 0.00675 -0.02956 -0.05595 0.04062 141 5PZ 0.14557 -0.10145 0.06478 0.04312 -0.02928 142 6PX -0.04596 -0.19110 -0.14442 -0.05945 -0.01697 143 6PY 0.00362 0.00258 -0.26683 -0.03260 0.00626 144 6PZ -0.13260 -0.05123 0.11180 0.03371 -0.01152 145 7D 0 -0.03665 -0.00902 -0.04123 -0.01458 -0.21393 146 7D+1 0.02889 0.01203 -0.02496 0.01185 0.25708 147 7D-1 -0.01018 -0.03111 -0.04695 -0.03789 -0.05558 148 7D+2 0.02282 0.01517 -0.03458 -0.01796 0.27176 149 7D-2 -0.02631 0.05664 0.07453 -0.01250 0.02287 150 8D 0 0.06379 0.01127 0.07695 0.02700 0.39462 151 8D+1 -0.04651 -0.03150 0.04948 -0.01921 -0.47303 152 8D-1 0.02065 0.05303 0.08507 0.06929 0.10305 153 8D+2 -0.04007 -0.02116 0.06111 0.03392 -0.50227 154 8D-2 0.04599 -0.09572 -0.13554 0.02116 -0.04359 155 8 Cu 1S -0.06731 0.03738 0.06258 0.00489 -0.01864 156 2S -0.11054 0.07447 0.14012 0.01576 -0.04192 157 3S 1.08397 -0.82887 -1.63463 -0.02388 -0.03115 158 4PX -0.00088 0.00131 -0.00954 -0.00931 -0.00058 159 4PY -0.00748 -0.00489 -0.01156 -0.00035 -0.00086 160 4PZ 0.00772 0.00045 0.00735 0.00468 -0.00698 161 5PX -0.10806 0.03758 0.16073 0.07227 0.03484 162 5PY -0.15840 0.18047 0.22841 -0.03953 0.06475 163 5PZ -0.05579 0.02488 0.10859 -0.01507 0.05381 164 6PX 0.03829 0.03340 0.04744 0.05078 -0.00945 165 6PY -0.10819 0.08043 0.15127 -0.01860 -0.03832 166 6PZ 0.04449 0.21634 0.45362 0.17852 0.08493 167 7D 0 0.06846 0.06747 0.10700 0.00229 0.13185 168 7D+1 -0.09603 0.01931 -0.07386 0.00946 0.07941 169 7D-1 -0.10504 0.00736 -0.01725 -0.10120 0.00552 170 7D+2 -0.03342 0.02142 -0.11130 0.01151 -0.08763 171 7D-2 0.16178 0.05337 0.17630 0.08526 -0.00012 172 8D 0 -0.12519 -0.12243 -0.19850 -0.00844 -0.23927 173 8D+1 0.13970 -0.02877 0.10945 -0.03040 -0.13912 174 8D-1 0.15317 -0.01225 -0.00054 0.16103 -0.00475 175 8D+2 0.03936 -0.03300 0.19186 -0.02570 0.16295 176 8D-2 -0.23824 -0.10053 -0.29283 -0.14028 -0.00142 177 9 C 1S -0.00039 0.00042 -0.02158 -0.00690 0.00172 178 2S -0.04191 0.18581 0.39953 0.09615 -0.16043 179 3S 0.14476 -0.41666 -0.74020 -0.47972 0.33286 180 4PX 0.00787 0.02285 -0.01948 0.02736 0.01028 181 4PY 0.00838 -0.05583 0.07972 -0.04079 0.00151 182 4PZ 0.02014 -0.01618 0.04392 0.00839 0.00705 183 5PX 0.01153 -0.30675 0.10768 -0.09507 -0.04236 184 5PY -0.01648 -0.08592 -0.09914 -0.22946 0.05127 185 5PZ -0.13175 0.19107 0.01055 -0.17112 -0.08122 186 10 O 1S 0.00337 0.00008 -0.00260 0.00456 0.00255 187 2S -0.01410 -0.00933 0.00742 -0.03029 -0.01865 188 3S -0.05881 0.10364 0.10897 -0.02248 -0.04936 189 4PX 0.03944 -0.15453 0.02806 -0.00968 0.04010 190 4PY -0.04232 0.05587 -0.06223 -0.20339 -0.02545 191 4PZ 0.03483 0.00823 -0.04735 -0.05493 0.00577 192 5PX -0.07292 0.31921 -0.05697 0.03811 -0.06462 193 5PY 0.05943 -0.06372 0.12125 0.35216 0.03379 194 5PZ -0.05736 -0.05135 0.12522 0.10570 -0.00676 161 162 163 164 165 V V V V V EIGENVALUES -- 0.88466 0.89003 0.90630 0.91183 0.94125 1 1 Cu 1S -0.00543 0.04290 0.00670 -0.00896 -0.00191 2 2S 0.00312 0.18208 0.02680 -0.07805 -0.01629 3 3S 0.41701 3.30328 0.12518 -0.78729 -0.83481 4 4PX 0.00730 -0.00975 -0.00280 -0.01178 -0.02308 5 4PY -0.00826 0.01864 -0.00009 0.00359 0.00378 6 4PZ -0.01014 0.00317 -0.01045 0.00059 -0.02360 7 5PX -0.26821 0.00994 -0.05170 0.30540 0.30171 8 5PY 0.17879 -1.06178 -0.10450 0.10891 0.09092 9 5PZ 0.33575 0.07796 0.10272 -0.07390 0.32438 10 6PX -0.23374 -2.26167 -0.35924 0.60827 0.83690 11 6PY -0.04766 -1.35944 -0.67529 1.18542 -0.33938 12 6PZ 0.00199 1.25120 0.16613 -0.27830 0.39184 13 7D 0 0.01563 -0.04718 0.08692 0.06886 -0.07380 14 7D+1 0.08246 -0.04081 -0.09016 0.05146 0.02383 15 7D-1 0.01536 -0.07334 -0.11310 0.05885 0.07405 16 7D+2 -0.08199 -0.04656 -0.04054 -0.05761 0.03304 17 7D-2 0.06094 0.16392 -0.00144 -0.14738 0.04449 18 8D 0 -0.02399 0.06525 -0.15768 -0.11190 0.14232 19 8D+1 -0.12870 0.06560 0.15197 -0.07357 -0.05207 20 8D-1 -0.02498 0.13276 0.18021 -0.09124 -0.14430 21 8D+2 0.12898 0.05318 0.07103 0.09470 -0.06773 22 8D-2 -0.09189 -0.28196 0.00100 0.23122 -0.07779 23 2 Cu 1S -0.01793 -0.07962 0.03862 -0.06080 0.02037 24 2S -0.02840 -0.18113 0.07632 -0.11912 0.04421 25 3S 0.53148 0.25502 -0.74528 1.09289 -0.52604 26 4PX 0.01154 -0.00570 0.00576 -0.00953 0.00414 27 4PY 0.00616 0.01899 -0.00097 0.01300 -0.00015 28 4PZ -0.01229 0.00895 0.00329 0.01093 -0.00716 29 5PX -0.11614 0.73106 -0.15071 0.23122 -0.21027 30 5PY 0.00083 -1.75344 -0.09266 -0.12942 0.45077 31 5PZ 0.12749 -0.41876 -0.04958 -0.19660 0.10224 32 6PX 0.03242 0.36641 -0.04034 -0.07212 0.05686 33 6PY 0.03190 0.28318 -0.02008 0.05263 -0.01044 34 6PZ 0.04795 -0.16767 -0.07742 0.03079 -0.12972 35 7D 0 -0.04770 0.03410 -0.10246 -0.08391 -0.01189 36 7D+1 0.02535 0.07484 0.09594 -0.06113 -0.02720 37 7D-1 0.00356 -0.03265 -0.04025 0.02460 -0.06624 38 7D+2 -0.03038 0.00295 0.06360 0.04989 -0.06712 39 7D-2 0.02746 0.09000 0.00133 -0.04766 -0.00872 40 8D 0 0.06491 -0.11879 0.20920 0.12916 0.03082 41 8D+1 -0.05153 -0.14970 -0.17813 0.10740 0.06006 42 8D-1 -0.00908 0.06173 0.08240 -0.04452 0.12095 43 8D+2 0.03788 -0.06864 -0.10818 -0.13347 0.15582 44 8D-2 -0.05416 -0.21015 -0.00014 0.07933 0.05083 45 3 Cu 1S 0.05535 -0.03512 -0.04727 0.10238 0.02674 46 2S 0.12685 -0.07923 -0.10186 0.23464 0.07312 47 3S 0.01381 0.88559 0.69908 -0.93098 -0.19352 48 4PX 0.00986 0.00563 -0.00510 0.01852 0.00630 49 4PY -0.01113 -0.02056 0.00296 -0.01179 -0.00396 50 4PZ -0.00549 -0.00536 0.00142 -0.01307 0.00867 51 5PX -0.16088 -0.19112 -0.00729 -0.07013 -0.06680 52 5PY 0.04520 -0.06149 -0.11088 0.17327 0.03469 53 5PZ 0.07961 0.11480 0.07405 0.07685 -0.17896 54 6PX 0.04125 0.00521 -0.07068 0.13477 -0.09264 55 6PY 0.15049 0.46040 -0.08059 0.05597 0.03085 56 6PZ -0.03441 0.01086 0.07726 -0.10041 -0.06616 57 7D 0 0.07801 -0.01227 0.18984 0.01374 0.13189 58 7D+1 0.10255 0.03007 -0.10919 0.03481 -0.07699 59 7D-1 -0.14497 -0.03479 0.11165 0.02584 -0.06914 60 7D+2 -0.02610 -0.02385 -0.03335 -0.15390 -0.04827 61 7D-2 0.14636 0.07906 0.06401 0.03638 0.07837 62 8D 0 -0.14898 0.00908 -0.36057 -0.01727 -0.26732 63 8D+1 -0.18192 -0.06545 0.19638 -0.04858 0.15324 64 8D-1 0.26103 0.05010 -0.21255 -0.05430 0.13404 65 8D+2 0.03692 0.03607 0.06040 0.28734 0.08733 66 8D-2 -0.25971 -0.12203 -0.12040 -0.06323 -0.14231 67 4 Cu 1S 0.01658 0.04567 0.10195 0.05680 -0.02236 68 2S 0.03167 0.09381 0.20070 0.11360 -0.03427 69 3S -0.37272 -1.74955 -1.35341 -0.33832 1.49929 70 4PX 0.00301 0.00137 -0.00775 -0.00855 -0.00476 71 4PY -0.00629 0.00837 0.00073 -0.00804 -0.01629 72 4PZ -0.00824 0.00192 -0.00321 0.00451 0.00618 73 5PX -0.08816 -0.26815 -0.17538 0.02461 0.39439 74 5PY 0.00878 -0.12608 -0.24303 -0.06182 0.26438 75 5PZ 0.01995 -0.05865 0.06632 0.02994 0.01107 76 6PX -0.05075 -0.12083 -0.29401 -0.11840 0.16910 77 6PY -0.02483 0.02810 -0.10224 -0.25731 -0.05923 78 6PZ -0.00357 -0.29155 -0.01548 0.07041 0.17599 79 7D 0 -0.07512 0.07510 -0.06173 0.10930 0.05247 80 7D+1 0.00690 -0.01498 -0.05676 0.05473 -0.01745 81 7D-1 0.04508 0.02354 0.01683 -0.08734 0.09155 82 7D+2 -0.04528 0.01595 -0.07661 -0.05192 0.06194 83 7D-2 -0.01612 0.10491 -0.02723 -0.05529 -0.06257 84 8D 0 0.12471 -0.12842 0.13681 -0.18102 -0.10660 85 8D+1 -0.01741 0.01745 0.10457 -0.08617 0.04821 86 8D-1 -0.07736 -0.04175 -0.01411 0.18254 -0.18075 87 8D+2 0.07302 -0.04081 0.13586 0.11221 -0.10762 88 8D-2 0.02023 -0.18629 0.01261 0.06080 0.11418 89 5 Cu 1S 0.02741 0.05613 -0.12607 -0.01278 0.02065 90 2S 0.04855 0.11183 -0.24653 -0.02445 0.03580 91 3S -0.57681 -1.91308 1.38299 0.41451 -0.71856 92 4PX -0.00023 -0.00181 0.00426 -0.00615 0.00595 93 4PY -0.01177 0.00682 0.00366 -0.00807 0.01365 94 4PZ 0.00072 -0.00276 -0.00893 -0.00152 0.00551 95 5PX -0.02011 -0.09465 0.15200 0.06821 -0.15854 96 5PY 0.03538 -0.13223 0.25257 0.10640 -0.22634 97 5PZ 0.16877 0.32408 -0.10519 -0.06105 0.11427 98 6PX -0.04506 0.15081 0.21606 -0.01012 -0.06594 99 6PY -0.05159 -0.02692 0.32514 -0.05276 0.10510 100 6PZ 0.08456 0.28124 -0.24719 -0.08820 0.13725 101 7D 0 -0.01696 -0.00795 0.06477 0.05197 -0.05850 102 7D+1 0.00079 0.01718 -0.03448 0.11825 -0.00975 103 7D-1 0.00629 -0.07947 -0.06691 0.08171 -0.04068 104 7D+2 -0.04232 0.06093 0.03896 0.04821 -0.06679 105 7D-2 -0.03341 0.02056 -0.00491 0.03911 0.06924 106 8D 0 0.01697 -0.00306 -0.12558 -0.07671 0.09743 107 8D+1 -0.00101 -0.02011 0.03725 -0.21467 0.02363 108 8D-1 -0.00193 0.14257 0.08764 -0.14598 0.07384 109 8D+2 0.07214 -0.10550 -0.09171 -0.08096 0.13611 110 8D-2 0.04940 -0.04046 0.06198 -0.08581 -0.13172 111 6 Cu 1S -0.02338 -0.08449 -0.12118 -0.05596 -0.02158 112 2S -0.05330 -0.19735 -0.25729 -0.11931 -0.09627 113 3S 0.11266 0.87680 1.58245 0.38651 -0.42192 114 4PX 0.00202 0.00251 0.01106 0.01584 0.01567 115 4PY -0.00253 -0.00944 -0.00507 0.00349 0.00064 116 4PZ 0.00277 0.00857 0.00966 0.00407 0.00979 117 5PX -0.03479 -0.14320 -0.21422 -0.15182 0.11561 118 5PY -0.00621 -0.06015 -0.17461 -0.09091 0.15844 119 5PZ -0.04495 0.03050 0.04644 0.01599 -0.14145 120 6PX -0.02188 0.16017 -0.05818 -0.22669 -0.14010 121 6PY -0.02395 -0.04543 -0.27870 -0.23986 0.07011 122 6PZ 0.01292 0.02764 0.13936 0.05161 -0.12146 123 7D 0 0.00999 -0.08750 0.22749 -0.04255 -0.03638 124 7D+1 -0.07802 -0.11322 0.08181 0.05618 0.19517 125 7D-1 -0.07629 0.05012 -0.03789 0.03735 0.00239 126 7D+2 0.07837 -0.09792 -0.04379 0.05284 0.23992 127 7D-2 -0.04564 -0.07482 -0.03083 -0.20474 -0.01295 128 8D 0 -0.02621 0.16307 -0.43325 0.08910 0.08571 129 8D+1 0.14336 0.21506 -0.14648 -0.09925 -0.36456 130 8D-1 0.13717 -0.10931 0.05272 -0.07402 0.01164 131 8D+2 -0.14441 0.18081 0.08123 -0.10128 -0.45788 132 8D-2 0.08189 0.15343 0.06486 0.37244 -0.01380 133 7 Cu 1S -0.00787 -0.01865 -0.01284 0.04294 -0.02415 134 2S -0.02717 -0.05536 -0.04176 0.14468 -0.06117 135 3S -0.23357 -1.75762 -0.36129 0.87177 0.30891 136 4PX 0.00236 0.01911 0.00523 -0.01292 0.00418 137 4PY 0.00718 0.01303 0.00718 -0.02557 0.00306 138 4PZ 0.00133 -0.01088 0.00011 0.00804 0.00362 139 5PX -0.08245 -0.32188 -0.09045 0.20894 -0.02297 140 5PY -0.07219 -0.37229 -0.11183 0.36334 0.01835 141 5PZ 0.04022 0.18594 -0.00590 -0.13264 -0.07106 142 6PX 0.01813 0.02183 0.08136 0.06465 0.05931 143 6PY -0.00391 -0.16613 0.00115 -0.01907 0.03359 144 6PZ -0.01164 -0.05073 0.13755 0.05023 -0.02348 145 7D 0 -0.34656 -0.04458 -0.08217 0.10104 -0.08648 146 7D+1 -0.06312 0.03494 -0.03279 0.15765 0.06884 147 7D-1 0.08282 -0.13113 -0.16462 0.01386 0.11285 148 7D+2 -0.15904 -0.04580 0.01681 0.03110 0.12037 149 7D-2 -0.14314 0.23627 -0.04780 -0.13596 0.11209 150 8D 0 0.64024 0.08316 0.14848 -0.18399 0.16500 151 8D+1 0.11688 -0.07081 0.06359 -0.29445 -0.13424 152 8D-1 -0.15463 0.23819 0.31011 -0.02134 -0.22501 153 8D+2 0.29332 0.08989 -0.03197 -0.04916 -0.23728 154 8D-2 0.26687 -0.43021 0.09330 0.24888 -0.21560 155 8 Cu 1S -0.05880 -0.09279 0.12861 0.02386 0.00421 156 2S -0.13494 -0.21793 0.27160 0.04663 0.05354 157 3S 0.20156 0.92907 -1.36254 -0.63249 0.65060 158 4PX -0.00252 -0.00630 0.00095 0.00697 0.00639 159 4PY -0.00504 -0.01121 0.00260 0.00471 -0.00406 160 4PZ -0.01269 -0.00923 0.02007 -0.00575 0.01518 161 5PX 0.04940 -0.09544 0.14059 -0.00154 -0.22205 162 5PY 0.05552 -0.03063 0.18668 0.05798 -0.10381 163 5PZ 0.14207 0.15051 -0.22402 0.02404 -0.02237 164 6PX -0.02382 0.04256 0.25603 -0.00683 -0.15212 165 6PY -0.08042 -0.06802 0.40487 -0.02774 -0.03953 166 6PZ 0.07573 -0.09349 -0.16719 0.08649 -0.17105 167 7D 0 0.11787 -0.10486 -0.05121 0.07877 -0.24018 168 7D+1 -0.01601 -0.07334 -0.18196 -0.17154 -0.02846 169 7D-1 0.12481 0.08906 -0.14348 0.12625 0.03817 170 7D+2 0.03632 -0.09552 -0.05247 -0.07837 -0.11628 171 7D-2 0.04786 -0.07841 0.06053 -0.12318 -0.01340 172 8D 0 -0.21218 0.19832 0.09098 -0.14851 0.45633 173 8D+1 0.03045 0.14235 0.33904 0.33497 0.03938 174 8D-1 -0.21883 -0.16856 0.26165 -0.22672 -0.09270 175 8D+2 -0.07139 0.17579 0.10450 0.15502 0.21872 176 8D-2 -0.08620 0.16706 -0.12711 0.21640 0.05542 177 9 C 1S -0.00598 -0.00673 0.00400 -0.00861 0.00194 178 2S 0.14152 0.93984 -0.04287 0.31460 -0.30263 179 3S -0.23844 -2.19890 0.15334 -0.62163 0.74072 180 4PX -0.00989 0.04043 -0.01127 -0.00551 -0.01800 181 4PY 0.01491 -0.04469 0.01089 0.01351 0.01970 182 4PZ 0.02605 0.02474 -0.01073 0.00631 -0.00779 183 5PX 0.03169 0.16764 0.09004 0.04977 -0.09495 184 5PY -0.02214 -0.52366 0.04173 0.02545 0.16864 185 5PZ -0.06525 0.12852 0.10054 0.02854 0.01169 186 10 O 1S 0.00095 -0.00125 -0.00333 -0.00042 -0.00077 187 2S -0.00818 0.00442 0.02271 -0.00248 0.00735 188 3S 0.02459 0.26436 0.01146 0.10258 -0.07866 189 4PX -0.01087 -0.06541 0.01603 -0.03120 0.00763 190 4PY 0.00241 0.10583 0.05322 0.09046 -0.01631 191 4PZ -0.01203 -0.01668 0.02538 -0.05738 0.01846 192 5PX 0.01480 0.10579 -0.04318 0.04740 -0.00001 193 5PY 0.00232 -0.10457 -0.08658 -0.16678 0.00659 194 5PZ 0.03387 0.03299 -0.05261 0.11550 -0.04028 166 167 168 169 170 V V V V V EIGENVALUES -- 0.94169 0.94610 0.96131 0.96391 1.02192 1 1 Cu 1S 0.00867 0.02177 0.00493 0.01304 -0.00141 2 2S 0.05558 0.08047 0.02492 0.06609 0.00617 3 3S 2.63347 2.07309 0.56307 1.56458 0.35333 4 4PX 0.01042 -0.01401 -0.00221 -0.01641 0.00658 5 4PY -0.00174 0.02002 -0.00460 -0.02677 0.00205 6 4PZ -0.02110 0.01463 0.00349 0.00131 0.01581 7 5PX -0.11774 0.22346 0.10921 0.65612 -0.09890 8 5PY -0.48899 -0.64487 0.13937 0.80668 0.05192 9 5PZ 0.29015 -0.26469 -0.11075 -0.18590 -0.59442 10 6PX -1.48072 -0.35444 0.52762 3.06628 0.31642 11 6PY 0.54594 0.33652 1.23519 5.34682 0.97287 12 6PZ 1.07372 -0.06660 -0.49583 -1.43120 -1.15043 13 7D 0 0.03392 0.09180 0.00440 0.02833 -0.02545 14 7D+1 0.05625 -0.01781 0.00675 0.02107 0.01079 15 7D-1 0.02144 -0.04853 -0.00365 0.02556 0.02030 16 7D+2 0.06119 0.20144 0.01521 -0.00605 0.00217 17 7D-2 0.02763 0.05601 -0.00048 -0.02554 0.01513 18 8D 0 -0.05143 -0.17691 -0.00947 -0.05360 0.01522 19 8D+1 -0.10032 0.03216 -0.01192 -0.03976 -0.00451 20 8D-1 -0.02317 0.10704 0.00784 -0.04824 -0.04409 21 8D+2 -0.11237 -0.37954 -0.02894 0.00116 0.00903 22 8D-2 -0.07338 -0.13014 0.00185 0.05568 -0.03447 23 2 Cu 1S -0.05734 -0.01422 -0.02110 -0.05345 0.00147 24 2S -0.13213 -0.05245 -0.03776 -0.08128 -0.00410 25 3S 1.10682 -0.88530 0.66837 2.65709 0.09263 26 4PX -0.01735 0.00934 -0.00014 0.00526 -0.00674 27 4PY 0.00393 0.01645 0.00030 0.00269 0.00187 28 4PZ 0.01157 -0.00677 -0.00298 0.00257 -0.00330 29 5PX 0.69002 0.27063 0.08021 0.08589 0.16784 30 5PY -1.62885 -1.89702 -0.11899 -0.13994 -0.13158 31 5PZ -0.33866 -0.06839 0.00574 -0.09339 0.04138 32 6PX -0.24070 -0.24366 -0.12704 -0.64786 -0.15388 33 6PY 0.04235 -0.18941 -0.06001 -0.26153 -0.08165 34 6PZ 0.13105 0.15406 0.09206 0.34432 0.03661 35 7D 0 0.10864 0.05335 0.09465 0.08486 0.07640 36 7D+1 -0.01030 -0.03854 0.00433 0.22334 -0.05732 37 7D-1 0.01802 -0.04066 0.00728 0.03010 -0.24285 38 7D+2 0.17089 0.13163 -0.04246 -0.05613 -0.04847 39 7D-2 -0.03757 0.06625 0.00622 -0.00315 -0.11616 40 8D 0 -0.26156 -0.11528 -0.19895 -0.20812 -0.15915 41 8D+1 0.02281 0.09206 -0.01250 -0.46567 0.11743 42 8D-1 -0.00133 0.09931 -0.01038 -0.05157 0.52979 43 8D+2 -0.39226 -0.28568 0.07470 0.07801 0.09771 44 8D-2 -0.02675 -0.18965 -0.02224 -0.03021 0.24375 45 3 Cu 1S -0.08654 -0.06240 0.00436 0.03056 -0.00435 46 2S -0.21941 -0.09246 0.00396 0.04367 -0.00981 47 3S 1.01302 1.71975 -0.57427 -2.57917 -0.39638 48 4PX 0.00137 0.01029 -0.00980 -0.00067 0.00296 49 4PY 0.00854 -0.00883 -0.00211 -0.01163 -0.00268 50 4PZ 0.00353 -0.00480 -0.01419 0.00327 0.00858 51 5PX -0.20933 -0.33833 0.15416 0.34591 0.07970 52 5PY -0.17025 -0.42055 0.04695 0.25993 0.00817 53 5PZ 0.03048 0.18089 0.07253 -0.23375 -0.02310 54 6PX 0.04725 -0.12456 0.08464 0.27433 0.13459 55 6PY -0.04920 -0.13036 -0.07112 -0.44519 -0.13373 56 6PZ -0.06641 0.10387 -0.00663 -0.20091 0.16083 57 7D 0 0.04021 0.12239 -0.19693 -0.05752 0.03388 58 7D+1 -0.01710 0.03233 0.08301 -0.13697 -0.04708 59 7D-1 0.11765 -0.06576 -0.18007 0.12249 -0.19485 60 7D+2 -0.04578 0.19673 0.09273 -0.07549 -0.00431 61 7D-2 -0.20779 0.07682 -0.13234 -0.05828 -0.11338 62 8D 0 -0.06933 -0.25208 0.37940 0.12920 -0.06145 63 8D+1 0.02947 -0.08140 -0.15234 0.29092 0.09479 64 8D-1 -0.21891 0.11476 0.34585 -0.23944 0.41253 65 8D+2 0.11572 -0.38883 -0.17455 0.14915 -0.00169 66 8D-2 0.39052 -0.12160 0.25412 0.11197 0.24637 67 4 Cu 1S -0.00728 -0.02695 -0.00959 -0.05691 0.08700 68 2S -0.01894 -0.05180 -0.01661 -0.08954 0.14036 69 3S -0.83604 0.11140 0.26919 2.16038 -1.81635 70 4PX 0.00919 0.00634 0.00071 -0.00493 0.01169 71 4PY -0.00381 -0.00397 0.00176 0.00765 -0.00119 72 4PZ 0.00766 0.01280 -0.00018 -0.00451 -0.00381 73 5PX -0.20306 -0.00584 0.02746 0.39441 -0.53274 74 5PY 0.06792 0.16828 0.02151 0.06081 -0.20299 75 5PZ -0.16750 -0.15606 0.00838 0.07620 0.07094 76 6PX 0.04118 0.10890 0.02089 0.16363 -0.35700 77 6PY -0.07353 -0.04357 -0.14370 -0.66165 -0.25747 78 6PZ -0.22896 -0.02789 0.09457 0.36251 0.03525 79 7D 0 0.00462 -0.02839 -0.06883 0.08909 -0.00213 80 7D+1 0.07886 0.10290 -0.01971 -0.06887 -0.10639 81 7D-1 -0.06555 0.06853 0.06112 0.20292 -0.13272 82 7D+2 0.03399 0.02974 0.00588 0.07129 0.13949 83 7D-2 -0.04879 -0.05926 -0.03556 0.03095 0.06170 84 8D 0 -0.01832 0.05389 0.13082 -0.18721 0.03089 85 8D+1 -0.14869 -0.18903 0.03871 0.14145 0.22802 86 8D-1 0.13057 -0.13787 -0.12186 -0.40748 0.28795 87 8D+2 -0.06580 -0.04874 -0.00991 -0.13549 -0.29444 88 8D-2 0.09438 0.12465 0.06989 -0.04917 -0.16063 89 5 Cu 1S 0.00929 -0.02942 -0.01349 -0.05060 -0.14322 90 2S 0.00630 -0.05436 -0.02230 -0.08168 -0.24146 91 3S -1.64666 0.40525 0.48413 1.77695 2.98119 92 4PX 0.00302 -0.01004 0.00017 0.00380 -0.00531 93 4PY 0.00688 -0.00566 0.00165 0.00844 0.00000 94 4PZ -0.01060 -0.01059 0.00047 0.00469 0.01350 95 5PX -0.08887 0.16859 0.04350 0.07701 0.36071 96 5PY -0.12259 0.17578 0.01384 0.06242 0.36830 97 5PZ 0.45544 0.00617 -0.06842 -0.26204 -0.63338 98 6PX 0.22726 0.09589 -0.02764 -0.26064 0.10328 99 6PY -0.00363 -0.06794 -0.17225 -0.60205 0.03908 100 6PZ 0.22922 -0.09897 -0.07098 -0.30832 -0.46470 101 7D 0 0.05704 0.08978 0.00948 -0.01012 -0.05497 102 7D+1 0.01507 0.02892 0.04814 -0.05787 0.09839 103 7D-1 0.06381 0.01232 -0.05416 -0.10525 0.05434 104 7D+2 -0.06367 -0.04590 0.07085 0.09651 -0.03179 105 7D-2 0.09076 -0.10571 -0.01288 -0.17324 -0.14583 106 8D 0 -0.12100 -0.15898 -0.01655 0.02629 0.11467 107 8D+1 -0.03069 -0.05636 -0.09364 0.10794 -0.23544 108 8D-1 -0.12888 -0.02770 0.10254 0.20130 -0.14936 109 8D+2 0.11958 0.08907 -0.14051 -0.19573 0.05100 110 8D-2 -0.17924 0.21255 0.02949 0.35289 0.34349 111 6 Cu 1S 0.01724 0.03182 0.01357 0.05814 -0.07560 112 2S 0.02357 0.03479 0.02467 0.10351 -0.13103 113 3S -0.44035 -1.09068 -0.75411 -3.09837 0.92125 114 4PX -0.00097 0.00613 -0.00783 -0.00302 -0.00952 115 4PY 0.00495 -0.00564 0.00723 -0.00863 0.00395 116 4PZ 0.00768 -0.00424 0.01429 0.00292 0.00198 117 5PX -0.00327 -0.02261 0.05714 0.08670 -0.23793 118 5PY -0.02370 0.29144 0.04750 0.51414 -0.20947 119 5PZ -0.09914 0.05613 -0.17907 -0.29560 0.03190 120 6PX 0.08551 -0.03438 -0.12558 -0.56111 -0.17800 121 6PY 0.01617 0.18338 -0.00010 0.03572 -0.24814 122 6PZ -0.18280 -0.11967 -0.07711 -0.32518 0.19485 123 7D 0 0.13258 -0.09619 0.20817 -0.08064 0.05474 124 7D+1 -0.00768 0.08351 0.16240 0.06384 -0.11167 125 7D-1 0.02305 0.07620 0.00481 -0.10997 -0.08125 126 7D+2 0.06756 0.07076 -0.03554 0.07129 0.05768 127 7D-2 0.05995 -0.01902 0.15650 -0.02238 -0.12953 128 8D 0 -0.24715 0.21117 -0.39136 0.16835 -0.12850 129 8D+1 0.01761 -0.16299 -0.31333 -0.13262 0.21901 130 8D-1 -0.04107 -0.14072 -0.00390 0.23837 0.16645 131 8D+2 -0.13320 -0.13014 0.06887 -0.13644 -0.12325 132 8D-2 -0.12114 0.02142 -0.29760 0.02996 0.32041 133 7 Cu 1S 0.08208 0.05066 -0.00485 -0.03420 0.00928 134 2S 0.21952 0.11255 -0.03397 -0.18565 0.02269 135 3S -1.07696 -0.86295 0.19823 1.17334 0.27502 136 4PX -0.00445 0.00502 0.00376 0.01455 -0.00102 137 4PY -0.01326 -0.01038 0.00356 0.01770 0.00004 138 4PZ 0.00498 -0.00306 -0.00183 -0.00795 -0.00112 139 5PX -0.05894 -0.16547 -0.02960 -0.05966 0.00622 140 5PY -0.02760 -0.00185 -0.02403 -0.08340 0.01410 141 5PZ -0.00431 0.09324 0.01081 0.03134 -0.09651 142 6PX -0.14807 -0.14263 -0.04274 -0.14430 0.00681 143 6PY -0.11163 -0.07241 -0.02648 -0.10751 -0.03119 144 6PZ 0.10921 0.10064 0.02913 0.09063 0.11405 145 7D 0 -0.11310 0.02879 0.00300 0.02765 0.04701 146 7D+1 0.03546 -0.11771 0.00206 0.04304 -0.01093 147 7D-1 0.10608 0.00371 0.01253 0.06613 -0.01091 148 7D+2 -0.08430 0.17632 0.01020 0.01001 -0.02747 149 7D-2 -0.06006 -0.02463 -0.02321 -0.10054 -0.00457 150 8D 0 0.22876 -0.04937 -0.00616 -0.05579 -0.09131 151 8D+1 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7D-1 0.02897 0.05431 0.02807 -0.03087 -0.04519 16 7D+2 -0.00505 -0.06901 -0.03427 0.00198 -0.02768 17 7D-2 -0.00706 0.04345 -0.05186 0.02210 0.08955 18 8D 0 -0.04656 -0.20697 0.18868 0.04395 -0.08100 19 8D+1 0.02391 0.17087 0.19352 -0.04360 -0.03248 20 8D-1 -0.06533 -0.07731 -0.03982 0.04893 0.09530 21 8D+2 0.02637 0.11980 0.05785 -0.02002 0.00302 22 8D-2 0.03423 -0.07663 0.07916 -0.05092 -0.18570 23 2 Cu 1S -0.01936 -0.02518 -0.05442 -0.00705 -0.00380 24 2S 0.01155 -0.05692 -0.13987 -0.01846 -0.03367 25 3S 1.42308 -0.07687 -0.50837 0.53789 0.08255 26 4PX 0.00036 0.00287 -0.00980 -0.01348 -0.00628 27 4PY -0.01115 0.00230 0.02162 0.00468 0.01117 28 4PZ 0.00112 0.00119 0.00785 -0.00682 0.01019 29 5PX -0.14538 0.02956 0.62571 0.10170 -0.23105 30 5PY 1.08832 -0.23139 -1.02163 0.13982 0.07684 31 5PZ 0.03626 -0.18602 -0.35139 0.15529 0.00123 32 6PX 0.30320 -0.13867 -0.39010 -0.44969 -0.80605 33 6PY 0.38304 -0.02009 -0.17993 -0.29975 -0.72446 34 6PZ -0.21922 -0.26680 0.24324 0.23017 0.45068 35 7D 0 0.07997 0.20469 0.00018 0.00248 0.00075 36 7D+1 0.02651 -0.13217 0.00779 -0.01952 -0.07055 37 7D-1 -0.01571 0.09090 0.07792 -0.21921 0.05479 38 7D+2 -0.02793 -0.10232 0.04438 0.03878 0.05639 39 7D-2 -0.03928 0.03894 -0.09847 -0.08362 0.12009 40 8D 0 -0.18549 -0.45241 -0.01578 -0.00633 0.01567 41 8D+1 -0.06720 0.29400 -0.01390 0.04009 0.15586 42 8D-1 0.01798 -0.20537 -0.16886 0.48411 -0.11761 43 8D+2 0.04529 0.22336 -0.12084 -0.08321 -0.09858 44 8D-2 0.12054 -0.08753 0.20081 0.18419 -0.26500 45 3 Cu 1S 0.07518 -0.00043 0.02018 -0.00390 -0.05296 46 2S 0.13802 -0.00930 0.00991 0.00801 -0.05486 47 3S -0.65629 -0.35372 -2.23594 -0.57250 0.22644 48 4PX 0.00034 0.00474 -0.00718 0.00879 0.00512 49 4PY 0.00574 -0.00124 -0.00471 0.00092 0.00457 50 4PZ 0.00331 0.01511 0.00090 0.01206 -0.00915 51 5PX 0.01118 -0.04570 0.52273 -0.07544 -0.19150 52 5PY 0.34765 -0.00527 0.06205 0.03812 -0.15923 53 5PZ -0.02713 -0.33949 -0.25466 -0.14575 0.14630 54 6PX 0.12086 -0.04215 0.18559 0.11925 -0.10199 55 6PY 0.30747 0.06735 -0.26120 -0.43680 -0.82448 56 6PZ -0.06766 -0.09946 -0.10542 0.06736 -0.06047 57 7D 0 -0.03792 0.17792 -0.05453 0.06913 0.00664 58 7D+1 0.00201 -0.14276 -0.07433 -0.06340 0.02495 59 7D-1 -0.04791 -0.11436 0.02986 -0.10968 0.02915 60 7D+2 -0.17304 -0.07419 0.06128 -0.04410 0.05115 61 7D-2 -0.01640 -0.04726 -0.00360 -0.04226 0.04769 62 8D 0 0.09301 -0.38668 0.13049 -0.14213 -0.02777 63 8D+1 -0.00760 0.31260 0.17689 0.13582 -0.04862 64 8D-1 0.11726 0.23517 -0.05453 0.23759 -0.07027 65 8D+2 0.38736 0.16438 -0.12864 0.08697 -0.12389 66 8D-2 0.00482 0.09484 -0.00694 0.08995 -0.09450 67 4 Cu 1S 0.11994 -0.06309 -0.08200 -0.05700 -0.15518 68 2S 0.22043 -0.09663 -0.15311 -0.10680 -0.27918 69 3S -1.88430 2.15118 1.69147 1.14354 3.44257 70 4PX -0.00047 -0.01796 -0.00339 -0.00983 -0.01853 71 4PY 0.00728 0.00302 -0.00483 0.01261 0.00755 72 4PZ 0.00798 -0.00085 -0.01028 0.00996 -0.00493 73 5PX -0.29068 0.68716 0.27262 0.24526 0.76425 74 5PY -0.41561 -0.04139 0.22139 0.05150 0.32196 75 5PZ -0.08802 0.16227 0.27860 -0.22767 -0.07906 76 6PX -0.29799 0.16974 0.01157 0.10710 0.44621 77 6PY 0.06347 -0.09539 -0.27500 -0.15302 -0.38044 78 6PZ -0.17772 0.00534 0.41977 0.25459 0.26472 79 7D 0 -0.08913 0.11867 -0.15982 0.00069 0.20341 80 7D+1 0.12791 -0.02149 -0.11264 0.15887 0.01499 81 7D-1 0.07125 -0.01572 -0.00933 0.12467 -0.00641 82 7D+2 -0.11265 -0.12715 -0.07519 -0.17894 -0.11686 83 7D-2 0.16451 0.04385 -0.17803 -0.01200 -0.06374 84 8D 0 0.20324 -0.26209 0.33418 -0.00998 -0.46732 85 8D+1 -0.26446 0.04657 0.24037 -0.34632 -0.04563 86 8D-1 -0.13794 0.02480 0.01442 -0.26924 0.00250 87 8D+2 0.23482 0.27169 0.15864 0.38293 0.25291 88 8D-2 -0.38811 -0.07829 0.39776 0.04776 0.18660 89 5 Cu 1S 0.07964 0.03117 -0.09368 -0.06286 -0.10595 90 2S 0.14891 0.02737 -0.16981 -0.11369 -0.20760 91 3S -1.41442 -1.83008 2.07632 1.63746 2.03291 92 4PX -0.00801 0.01275 0.00474 0.00489 -0.01414 93 4PY 0.00681 -0.00872 -0.00308 -0.00198 0.01210 94 4PZ -0.00414 -0.01874 0.01123 0.01067 0.00594 95 5PX 0.03015 -0.28145 -0.04705 0.08651 0.45051 96 5PY -0.24736 0.15413 0.21891 0.14945 0.15734 97 5PZ 0.26419 0.64324 -0.48074 -0.35157 -0.20861 98 6PX 0.03650 -0.16102 -0.32762 -0.04675 -0.18695 99 6PY 0.19402 -0.02076 -0.23141 -0.35795 -0.39538 100 6PZ 0.20135 0.08196 -0.25335 -0.21144 -0.38076 101 7D 0 0.05133 0.10355 -0.12098 -0.07696 -0.01843 102 7D+1 0.04342 -0.20033 -0.10829 0.04112 0.23373 103 7D-1 -0.14034 0.11918 0.15124 0.06114 -0.01287 104 7D+2 -0.24092 0.03293 -0.11900 0.12400 -0.10839 105 7D-2 -0.06388 -0.01607 -0.08209 0.04836 -0.07108 106 8D 0 -0.10728 -0.22135 0.25669 0.16464 0.03545 107 8D+1 -0.08691 0.43460 0.22545 -0.10048 -0.51925 108 8D-1 0.31273 -0.24926 -0.33832 -0.14058 0.00301 109 8D+2 0.50855 -0.06530 0.24760 -0.27108 0.22675 110 8D-2 0.11474 0.02462 0.19214 -0.09271 0.17451 111 6 Cu 1S -0.08714 -0.00273 0.01509 0.05687 0.12062 112 2S -0.14507 0.00449 0.02340 0.08914 0.19640 113 3S 2.29519 0.45005 -1.27860 -2.29795 -4.08833 114 4PX -0.00693 0.00392 0.00814 0.01180 0.01037 115 4PY 0.00200 0.00101 -0.00892 -0.02000 -0.01487 116 4PZ -0.01307 0.00101 -0.00014 -0.00846 0.01877 117 5PX -0.18888 0.19403 0.01496 -0.06990 0.20167 118 5PY -0.45578 -0.16202 0.29847 0.62509 0.83148 119 5PZ 0.19487 0.14566 0.07334 -0.08430 -0.49326 120 6PX 0.16123 -0.01029 -0.35280 -0.18078 -0.36593 121 6PY -0.34345 0.02569 0.11010 0.04097 0.30287 122 6PZ 0.15500 -0.11863 -0.08846 -0.23809 -0.30460 123 7D 0 0.05487 0.02664 -0.13494 -0.13299 0.03781 124 7D+1 0.11334 -0.06041 0.01465 0.13038 -0.03722 125 7D-1 0.11796 0.01114 0.02900 0.01363 -0.20450 126 7D+2 -0.08711 -0.00685 -0.13828 -0.21048 -0.08879 127 7D-2 -0.02192 0.06144 -0.02581 0.00143 0.08242 128 8D 0 -0.15196 -0.05601 0.31091 0.29363 -0.04991 129 8D+1 -0.25903 0.13311 -0.02002 -0.27545 0.09198 130 8D-1 -0.26198 -0.03328 -0.05611 -0.01085 0.46377 131 8D+2 0.17482 0.00965 0.29565 0.45660 0.20202 132 8D-2 0.08914 -0.14841 0.04520 -0.02351 -0.22816 133 7 Cu 1S -0.06390 0.01593 0.06984 0.01610 0.04078 134 2S -0.14687 0.04099 0.16374 0.05549 0.13346 135 3S 0.26575 -0.11960 0.12608 1.05019 1.66425 136 4PX -0.00230 -0.00271 -0.00387 -0.00406 -0.00827 137 4PY 0.00308 -0.00159 0.00148 -0.00193 -0.00587 138 4PZ -0.00042 -0.00669 0.00347 0.00257 0.00203 139 5PX 0.00900 0.02418 0.04817 0.18271 0.33258 140 5PY 0.04833 -0.00147 -0.03269 0.11844 0.20405 141 5PZ -0.00616 0.11030 -0.04976 -0.09634 -0.13096 142 6PX 0.21818 -0.05040 -0.16399 -0.13165 -0.26224 143 6PY 0.08124 -0.02566 -0.15170 0.00118 0.04242 144 6PZ -0.09205 -0.00452 0.12105 0.02221 0.11826 145 7D 0 0.00078 0.04892 -0.05294 0.00101 0.03533 146 7D+1 -0.00611 -0.05558 -0.03818 0.03906 0.03784 147 7D-1 0.01114 0.01359 0.03168 -0.00123 0.01194 148 7D+2 -0.04986 -0.01007 -0.03087 -0.01561 -0.01655 149 7D-2 -0.01689 0.01084 -0.04829 -0.02856 -0.03163 150 8D 0 -0.00055 -0.08389 0.09287 -0.01360 -0.07895 151 8D+1 0.00597 0.10325 0.06802 -0.08644 -0.09362 152 8D-1 -0.01958 -0.02558 -0.06181 -0.00576 -0.04069 153 8D+2 0.09752 0.00762 0.05027 0.03597 0.03587 154 8D-2 0.02955 -0.02222 0.09388 0.07511 0.09682 155 8 Cu 1S -0.03489 0.00208 0.01706 0.03684 0.08988 156 2S -0.05718 -0.00717 0.02517 0.06686 0.14550 157 3S 1.18315 -0.63847 -1.29905 -1.60322 -3.58610 158 4PX 0.01040 -0.00328 0.00563 -0.01490 0.00544 159 4PY -0.00240 -0.00018 -0.01081 0.00270 -0.02108 160 4PZ 0.00875 0.00116 -0.00811 -0.00797 -0.01281 161 5PX -0.15280 0.03867 -0.05786 0.32611 0.23023 162 5PY -0.19582 0.17321 0.32221 0.18008 0.84591 163 5PZ 0.05083 0.20711 -0.06889 0.03863 0.16540 164 6PX 0.05303 -0.17259 -0.05073 -0.07149 0.04575 165 6PY -0.18969 0.01592 0.10985 0.08363 0.11682 166 6PZ -0.21723 0.07454 0.33842 0.28923 0.48606 167 7D 0 0.04734 0.03730 -0.06904 -0.05074 -0.05993 168 7D+1 0.13346 -0.03669 -0.02834 0.01936 0.07172 169 7D-1 -0.08217 0.07457 0.00688 0.03619 0.03061 170 7D+2 -0.15763 -0.01667 -0.20404 0.13924 -0.19343 171 7D-2 -0.11144 -0.01269 -0.03206 0.14437 0.09282 172 8D 0 -0.10954 -0.07761 0.15360 0.11276 0.13894 173 8D+1 -0.30326 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193 5PY -0.07470 0.14061 -0.02225 -0.08977 0.02356 194 5PZ 0.02872 0.06805 0.05303 -0.04838 -0.00029 176 177 178 179 180 V V V V V EIGENVALUES -- 1.06659 1.08564 1.13802 1.15283 1.19547 1 1 Cu 1S -0.00397 0.01627 -0.00518 -0.00200 0.00274 2 2S -0.01260 0.07891 -0.02064 -0.09139 -0.07075 3 3S 0.00234 1.04807 -0.17133 -1.68904 -0.95392 4 4PX 0.01032 0.00396 -0.00354 -0.01247 -0.04336 5 4PY -0.00021 0.00118 -0.00183 -0.01681 -0.04329 6 4PZ 0.02469 -0.00399 -0.00467 0.00483 0.02304 7 5PX -0.17117 -0.43639 0.03929 0.74626 1.06741 8 5PY -0.05509 -0.90798 0.07201 0.78128 1.09805 9 5PZ -0.38009 0.29583 -0.02630 -0.36139 -0.54938 10 6PX -0.10182 -2.74854 0.01703 2.33950 0.09002 11 6PY -0.13971 -4.30113 0.19446 2.40918 1.82522 12 6PZ 0.06850 1.55992 -0.31079 -1.20872 -0.00682 13 7D 0 -0.00242 -0.00880 -0.00116 -0.00863 -0.03340 14 7D+1 -0.00815 -0.03442 -0.00800 -0.09402 -0.00788 15 7D-1 -0.02528 0.02682 -0.11192 -0.02579 -0.02016 16 7D+2 -0.00351 0.01452 -0.00123 0.08320 -0.04186 17 7D-2 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0.53404 0.64741 0.01005 -0.24609 0.13986 78 6PZ -0.03816 -0.40295 0.02680 0.10388 -0.31640 79 7D 0 0.07154 -0.00891 0.00225 -0.08009 -0.05164 80 7D+1 -0.12908 0.01452 0.03119 -0.12150 -0.06029 81 7D-1 0.07074 0.14427 -0.20128 0.06050 -0.08118 82 7D+2 0.02934 0.04619 -0.11910 0.02597 -0.08058 83 7D-2 -0.15872 -0.02152 -0.13764 0.08781 0.11731 84 8D 0 -0.19227 0.00417 -0.00781 0.18786 0.14033 85 8D+1 0.25605 -0.04872 -0.06529 0.28771 0.16193 86 8D-1 -0.16332 -0.32080 0.44160 -0.12109 0.20716 87 8D+2 -0.06699 -0.10509 0.26501 -0.04265 0.20700 88 8D-2 0.41912 0.07967 0.30611 -0.21637 -0.31651 89 5 Cu 1S 0.13940 -0.00028 0.13049 0.11687 0.11617 90 2S 0.18920 0.04617 0.31492 0.24632 0.17708 91 3S -3.45449 -0.24998 -0.66626 0.13640 -0.83442 92 4PX -0.01039 0.00336 0.01061 0.01322 0.00161 93 4PY -0.00877 0.00927 0.02586 0.00902 0.00479 94 4PZ -0.03213 0.00515 0.00903 0.01038 -0.00173 95 5PX -0.32276 0.04569 -0.18941 -0.21808 -0.09574 96 5PY -0.59140 0.00625 -0.42487 -0.12976 -0.19998 97 5PZ 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0.09377 156 2S -0.24570 -0.02124 -0.16248 0.00924 0.22302 157 3S 4.26297 0.48988 0.99646 -0.36021 -0.98519 158 4PX 0.01968 0.00094 0.00121 -0.00404 0.00092 159 4PY 0.02228 -0.01007 -0.00030 0.00299 -0.00446 160 4PZ 0.02050 0.00154 0.01367 0.00468 -0.00014 161 5PX -0.81701 -0.08582 -0.12828 0.04095 -0.16051 162 5PY -1.02540 0.22546 -0.11767 -0.08393 0.03072 163 5PZ -0.04728 -0.12755 0.00088 0.17462 0.49373 164 6PX -0.43938 0.12633 -0.15481 -0.21297 -0.01440 165 6PY -0.64703 0.36142 -0.27631 -0.26713 -0.12703 166 6PZ 0.04886 -0.38976 0.05966 0.17438 -0.11308 167 7D 0 0.06194 0.02560 0.06480 0.02197 -0.00785 168 7D+1 0.01923 -0.04534 -0.01798 0.02552 0.05130 169 7D-1 -0.01116 -0.04409 -0.00515 0.03642 0.11417 170 7D+2 0.04615 -0.05422 -0.01840 0.02407 -0.03445 171 7D-2 -0.23813 -0.00814 -0.00355 0.03432 -0.02834 172 8D 0 -0.15094 -0.04929 -0.14678 -0.05760 -0.00421 173 8D+1 -0.07288 0.12281 0.01725 -0.08496 -0.15028 174 8D-1 -0.02988 0.10605 -0.02310 -0.12022 -0.32898 175 8D+2 -0.12164 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184 185 V V V V V EIGENVALUES -- 1.26856 1.31247 1.31819 1.33532 1.34336 1 1 Cu 1S 0.20613 -0.07188 -0.03165 0.02892 0.34183 2 2S 0.51399 -0.21039 -0.09214 0.08088 0.94325 3 3S -0.43780 -1.00936 -0.37167 0.21801 1.97024 4 4PX 0.00260 0.04540 -0.03643 -0.01120 -0.01897 5 4PY -0.01511 -0.03417 0.00544 -0.00091 -0.01385 6 4PZ 0.00287 -0.03315 -0.05921 -0.01462 0.00550 7 5PX 0.07006 -1.81894 1.58111 0.39630 0.59802 8 5PY 0.68426 1.64038 -0.16526 -0.00535 0.10415 9 5PZ -0.19284 1.34558 2.45064 0.56228 -0.09476 10 6PX 0.75595 -1.20572 1.51224 0.50251 1.02849 11 6PY 0.88983 1.20784 -0.06148 -0.03454 -0.48612 12 6PZ -0.57053 0.94693 2.25398 0.69305 -0.37123 13 7D 0 -0.15189 -0.16315 -0.18654 -0.21929 0.12451 14 7D+1 -0.09322 -0.33254 0.13759 0.15541 -0.02906 15 7D-1 -0.12622 0.03115 -0.29314 0.19578 -0.07678 16 7D+2 -0.15279 0.12899 0.06079 0.17037 0.23533 17 7D-2 0.25995 -0.09681 -0.14814 0.11063 0.00291 18 8D 0 0.42452 0.47008 0.53573 0.62818 -0.34799 19 8D+1 0.26416 0.95695 -0.39701 -0.44452 0.08308 20 8D-1 0.34707 -0.09436 0.84860 -0.54871 0.22660 21 8D+2 0.42880 -0.37049 -0.17761 -0.48542 -0.65816 22 8D-2 -0.72334 0.28754 0.43272 -0.31183 -0.02250 23 2 Cu 1S -0.10775 0.02866 0.03223 -0.01865 -0.17267 24 2S -0.27713 0.16651 0.06048 -0.04540 -0.43375 25 3S 0.01089 1.93798 -0.09980 -0.13556 -1.44386 26 4PX -0.00681 0.00605 0.00171 -0.00219 -0.02620 27 4PY 0.01413 -0.02154 0.00007 0.00241 0.02501 28 4PZ 0.00508 -0.00395 0.00037 0.00131 0.01733 29 5PX 0.24349 -0.78574 -0.16452 -0.00644 0.41522 30 5PY 0.29516 1.05636 0.07309 -0.07833 -0.43239 31 5PZ -0.14937 0.43366 -0.33897 -0.09736 -0.32630 32 6PX -0.01476 -0.31577 -0.25206 -0.06065 -0.13461 33 6PY 0.01343 -0.01321 0.02572 -0.03091 -0.23221 34 6PZ 0.06969 0.16340 -0.46085 -0.06941 0.04759 35 7D 0 -0.06532 0.07419 -0.00002 0.00370 -0.07911 36 7D+1 -0.02276 0.08551 -0.00455 -0.01048 -0.04626 37 7D-1 0.05308 -0.04685 -0.03027 0.03988 0.09121 38 7D+2 -0.06938 0.03588 -0.00099 -0.01037 -0.06785 39 7D-2 -0.11546 0.07362 -0.01739 0.00117 -0.19220 40 8D 0 0.16813 -0.21112 -0.01913 -0.00922 0.22907 41 8D+1 0.07075 -0.23700 0.02502 0.02889 0.12916 42 8D-1 -0.14273 0.15103 0.04334 -0.11017 -0.26028 43 8D+2 0.16351 -0.10713 0.01172 0.03110 0.21326 44 8D-2 0.31244 -0.24320 0.03769 -0.00427 0.53553 45 3 Cu 1S -0.06905 0.05418 0.01440 -0.00923 -0.10743 46 2S -0.16196 0.26017 0.01172 -0.01358 -0.19024 47 3S -0.85338 2.39618 -0.22508 -0.01684 -0.72356 48 4PX -0.00589 0.02959 -0.00635 -0.00061 0.00284 49 4PY -0.00729 0.00775 -0.00039 -0.00064 -0.00816 50 4PZ 0.00341 -0.01788 -0.00463 -0.00336 -0.00270 51 5PX 0.24286 -1.25607 0.05080 -0.03916 0.19942 52 5PY 0.13542 0.09085 0.03971 -0.01243 0.00642 53 5PZ -0.12920 0.72861 -0.12201 -0.07001 -0.10548 54 6PX -0.00867 -0.01796 -0.00349 -0.03886 0.01778 55 6PY -0.11888 -0.20064 -0.01397 -0.01347 -0.18102 56 6PZ -0.01760 -0.01488 -0.04117 -0.06448 -0.03468 57 7D 0 -0.01271 0.04217 -0.00735 -0.03826 0.00292 58 7D+1 -0.01364 0.21962 -0.01725 0.03012 0.00958 59 7D-1 -0.02127 -0.00089 -0.03681 0.02849 0.00836 60 7D+2 -0.00376 -0.17680 0.00321 0.02156 -0.01994 61 7D-2 0.04126 -0.00322 -0.00736 0.01102 -0.02533 62 8D 0 0.04169 -0.11552 -0.00082 0.08328 -0.00178 63 8D+1 0.04131 -0.62576 0.06410 -0.06827 -0.02662 64 8D-1 0.04675 0.00677 0.09965 -0.07549 -0.02224 65 8D+2 0.01543 0.51637 -0.00033 -0.04545 0.06443 66 8D-2 -0.09310 0.00079 0.01932 -0.02918 0.06766 67 4 Cu 1S -0.17440 0.06205 0.01038 -0.00558 -0.28059 68 2S -0.43408 0.09158 0.12428 0.05270 -0.57382 69 3S -0.41262 -0.65429 2.16127 1.21604 0.34532 70 4PX 0.02606 0.00462 -0.01818 -0.02088 0.00518 71 4PY 0.00021 0.00086 -0.00353 0.00917 -0.00005 72 4PZ 0.01062 -0.00335 -0.00647 -0.01485 0.00166 73 5PX -0.54819 -0.16688 1.00718 0.66989 -0.22422 74 5PY 0.16517 0.03231 -0.32182 -0.17998 -0.24345 75 5PZ -0.35393 -0.40088 0.46396 0.35753 0.12595 76 6PX 0.04165 0.07825 0.06401 0.01395 -0.02164 77 6PY -0.05419 -0.06965 -0.16879 0.15374 0.15618 78 6PZ 0.11142 -0.24838 -0.01522 -0.14692 0.02610 79 7D 0 -0.04108 -0.00512 0.04843 0.03382 -0.01957 80 7D+1 0.12833 0.03034 -0.12969 -0.13869 -0.03530 81 7D-1 -0.00336 -0.03401 0.05522 -0.01096 -0.01680 82 7D+2 0.13152 0.03848 -0.09065 -0.16592 -0.00823 83 7D-2 -0.00560 -0.01195 0.02341 0.06200 0.02630 84 8D 0 0.10452 -0.01152 -0.14299 -0.09349 0.06749 85 8D+1 -0.33430 -0.12434 0.37570 0.38915 0.11888 86 8D-1 0.02351 0.07780 -0.14246 0.03458 0.05700 87 8D+2 -0.32964 -0.11154 0.29110 0.46653 0.04088 88 8D-2 0.02023 0.03271 -0.09274 -0.17432 -0.10974 89 5 Cu 1S -0.17235 0.06631 0.03010 -0.03676 -0.27198 90 2S -0.42220 0.08535 -0.03250 -0.13853 -0.56246 91 3S -0.24480 -0.96509 -1.89699 -1.16930 0.18733 92 4PX 0.00300 0.00559 0.00216 -0.00231 0.00186 93 4PY 0.00086 0.00167 0.00380 -0.00796 0.00298 94 4PZ -0.02680 -0.00496 -0.01671 -0.02567 -0.00342 95 5PX 0.05095 0.25450 -0.06790 -0.06276 -0.22343 96 5PY 0.11495 0.06657 0.36146 0.11245 -0.20406 97 5PZ 0.57223 0.50078 0.97875 0.76875 0.17241 98 6PX -0.08374 0.24198 -0.11751 -0.13087 -0.02665 99 6PY -0.05494 -0.02285 0.14548 -0.11656 0.24088 100 6PZ -0.09426 0.06656 0.01297 -0.05382 0.02792 101 7D 0 0.17839 0.07260 0.16577 0.20334 -0.03937 102 7D+1 -0.01978 -0.00408 -0.00026 -0.03164 -0.02133 103 7D-1 -0.00838 0.03088 0.03878 0.03640 -0.01467 104 7D+2 0.00411 0.00378 -0.02696 0.01959 -0.01147 105 7D-2 -0.00327 0.02906 0.02289 -0.03148 0.04122 106 8D 0 -0.45259 -0.23647 -0.49787 -0.56817 0.12840 107 8D+1 0.04258 -0.02313 0.01801 0.09058 0.07494 108 8D-1 0.01021 -0.07851 -0.13415 -0.09590 0.05934 109 8D+2 -0.00410 -0.01447 0.06145 -0.05480 0.04034 110 8D-2 -0.00290 -0.06161 -0.03772 0.08785 -0.13750 111 6 Cu 1S -0.09816 0.03278 0.01249 -0.08645 -0.21529 112 2S -0.19889 -0.00172 0.15836 -0.22660 -0.41840 113 3S -0.11397 -0.89626 2.33276 -0.11299 0.38071 114 4PX -0.00905 0.00200 -0.00060 0.01829 0.00939 115 4PY -0.00106 -0.01307 0.02245 -0.01381 -0.00147 116 4PZ -0.00254 0.00250 -0.01887 0.01528 0.00847 117 5PX -0.05557 -0.03933 0.39153 -0.24479 -0.43270 118 5PY 0.01890 0.36105 -0.95047 0.25333 0.03938 119 5PZ -0.09512 -0.35077 0.74088 -0.31940 -0.19782 120 6PX -0.10507 0.03388 0.01435 0.24047 0.16259 121 6PY -0.12477 0.02989 -0.12965 -0.01436 -0.09758 122 6PZ 0.05198 -0.06709 -0.02643 0.07420 0.21060 123 7D 0 0.00204 -0.00717 -0.00398 0.02403 0.09516 124 7D+1 -0.01180 -0.01146 -0.07293 0.05730 0.04803 125 7D-1 -0.00087 -0.09929 0.17953 -0.11430 -0.08686 126 7D+2 -0.01639 -0.01364 0.09763 -0.09900 -0.02182 127 7D-2 0.01413 -0.00329 0.05003 -0.11200 -0.13477 128 8D 0 -0.00854 -0.00111 0.00501 -0.07721 -0.24698 129 8D+1 0.01186 0.02302 0.21187 -0.15544 -0.13456 130 8D-1 0.00349 0.28897 -0.51520 0.31352 0.22285 131 8D+2 0.02642 0.04172 -0.28511 0.26573 0.05752 132 8D-2 -0.02738 0.01029 -0.16320 0.30260 0.37385 133 7 Cu 1S -0.04814 0.01878 0.01195 -0.01096 -0.11981 134 2S 0.05368 0.04579 0.03172 -0.02507 -0.25136 135 3S 2.21991 0.11772 0.11612 0.00118 0.21227 136 4PX -0.02187 0.00684 -0.00887 0.00749 0.00615 137 4PY -0.03006 -0.01066 -0.00030 0.00001 -0.00041 138 4PZ 0.01335 -0.00536 -0.00897 0.01016 -0.00637 139 5PX 0.58649 -0.07738 0.15573 0.02591 -0.01001 140 5PY 0.87711 0.18822 0.04194 -0.02544 -0.17875 141 5PZ -0.33718 0.06717 0.15238 0.06730 0.01921 142 6PX 0.11667 -0.04840 0.05309 -0.04104 -0.07178 143 6PY 0.17595 0.10165 -0.01130 0.01378 0.13047 144 6PZ -0.07066 0.04506 0.03637 -0.04266 0.06116 145 7D 0 0.08899 -0.00029 0.00171 -0.04076 -0.00901 146 7D+1 0.07307 -0.05793 0.01475 0.02209 -0.03580 147 7D-1 0.10351 0.00775 -0.05791 0.04922 -0.05435 148 7D+2 0.06494 0.06474 -0.00163 0.02666 0.01592 149 7D-2 -0.17346 -0.02725 -0.05149 0.03893 0.06804 150 8D 0 -0.24103 0.01293 0.01387 0.10610 0.02440 151 8D+1 -0.19243 0.14330 -0.05039 -0.05833 0.07754 152 8D-1 -0.27800 -0.02895 0.13912 -0.09960 0.14233 153 8D+2 -0.17787 -0.14312 -0.01152 -0.06666 -0.02752 154 8D-2 0.47077 0.08229 0.12898 -0.08584 -0.18682 155 8 Cu 1S -0.09777 0.03375 0.02410 0.05034 -0.22830 156 2S -0.18517 -0.02020 -0.07111 0.15143 -0.48171 157 3S 0.11931 -1.23956 -2.13455 0.07862 -0.11424 158 4PX -0.00078 -0.00380 -0.01491 0.00333 -0.00674 159 4PY 0.00115 -0.01626 -0.01776 0.01176 -0.00778 160 4PZ 0.01077 -0.00487 -0.00560 0.02017 -0.01837 161 5PX 0.00872 0.35854 0.41110 -0.15533 0.08179 162 5PY -0.07644 0.48926 0.81584 -0.20037 0.25571 163 5PZ 0.02298 0.32072 0.52979 -0.25581 0.66381 164 6PX -0.08171 0.08969 -0.02981 -0.06960 -0.07758 165 6PY -0.14366 0.04523 0.13329 -0.00214 -0.06580 166 6PZ 0.05768 -0.00973 0.05779 0.19800 -0.30296 167 7D 0 -0.01852 -0.01536 -0.00743 0.02094 0.01038 168 7D+1 -0.00684 0.00993 0.05751 -0.06820 0.13741 169 7D-1 -0.02775 0.07097 0.07442 -0.11636 0.20317 170 7D+2 0.00783 -0.01856 -0.08062 0.06828 0.00293 171 7D-2 -0.00409 0.10458 0.11590 -0.03755 0.03942 172 8D 0 0.02369 0.04106 0.02079 -0.05716 -0.03377 173 8D+1 0.01403 -0.05074 -0.16630 0.19405 -0.37052 174 8D-1 0.06758 -0.20867 -0.23826 0.31484 -0.56142 175 8D+2 -0.02601 0.04546 0.23978 -0.17326 0.00375 176 8D-2 0.01664 -0.30104 -0.32569 0.10785 -0.09625 177 9 C 1S -0.01353 0.00792 0.00065 -0.00145 -0.01662 178 2S -0.02033 -0.10112 -0.00885 -0.00687 -0.01142 179 3S 0.31582 0.35951 0.11944 -0.01965 0.20626 180 4PX -0.04303 0.01145 -0.02278 -0.00367 -0.04149 181 4PY 0.09991 -0.07293 0.00915 0.00453 0.11288 182 4PZ -0.00404 0.00334 -0.03126 -0.00289 -0.01776 183 5PX -0.09269 0.00767 0.07359 0.00271 -0.08487 184 5PY 0.14066 0.10716 0.02140 0.01428 0.19715 185 5PZ -0.01158 -0.05390 0.12023 -0.00272 0.02305 186 10 O 1S 0.00174 -0.00315 -0.00817 0.00220 0.00125 187 2S -0.00772 0.03988 0.10858 -0.02839 -0.00107 188 3S -0.02701 -0.08020 -0.11139 0.03221 -0.01590 189 4PX -0.00013 -0.00227 -0.00273 0.00341 -0.00944 190 4PY 0.00837 0.01639 0.01815 -0.00716 0.00715 191 4PZ -0.00736 0.00778 -0.00654 -0.01086 -0.02042 192 5PX 0.02218 -0.01665 -0.00404 -0.00289 0.05111 193 5PY -0.07550 -0.00962 -0.05212 0.00659 -0.10725 194 5PZ 0.00692 -0.03626 -0.01499 0.02795 0.03889 186 187 188 189 190 V V V V V EIGENVALUES -- 1.36006 1.67495 1.72382 1.97969 2.14469 1 1 Cu 1S 0.34489 0.03515 0.39691 -0.00418 0.04600 2 2S 0.91806 0.06252 0.82417 -0.00710 0.06999 3 3S 1.22303 -0.00858 -1.78213 0.05931 -0.65365 4 4PX 0.01768 -0.00590 0.00508 0.00434 -0.00195 5 4PY -0.03478 -0.00106 0.02808 0.00036 0.02999 6 4PZ -0.01516 -0.00811 -0.00195 0.00856 0.00079 7 5PX -0.74871 0.19606 0.32445 -0.14833 -0.33103 8 5PY 1.14699 0.02466 0.12155 -0.01114 -0.19575 9 5PZ 0.62261 0.27692 -0.21890 -0.27650 0.19118 10 6PX -0.02700 0.96931 0.90401 -0.00958 -2.64357 11 6PY 0.24435 0.75324 3.32498 0.00077 1.26920 12 6PZ 0.23200 0.78159 -0.57221 0.08396 1.57255 13 7D 0 -0.09753 -0.01014 0.02795 0.03032 -0.00613 14 7D+1 -0.00129 0.00042 0.02109 -0.01885 0.00976 15 7D-1 0.11742 -0.01657 0.01025 -0.00578 0.00603 16 7D+2 -0.15507 0.00103 0.02463 -0.01637 -0.02219 17 7D-2 -0.20999 -0.01928 -0.01918 -0.00144 -0.01187 18 8D 0 0.29871 0.03016 -0.07982 -0.10105 0.02434 19 8D+1 0.01781 -0.00037 -0.05773 0.06256 -0.02055 20 8D-1 -0.33590 0.05380 -0.01837 0.01453 -0.01961 21 8D+2 0.45932 -0.00566 -0.07385 0.05436 0.06796 22 8D-2 0.60394 0.06279 0.03446 0.00171 0.03848 23 2 Cu 1S -0.13440 -0.07326 0.06924 -0.01721 0.45419 24 2S -0.18079 -0.11936 0.09099 -0.03487 0.90624 25 3S 0.71497 -0.08606 -0.10122 0.10579 -1.09085 26 4PX 0.00009 0.00859 -0.00177 -0.00222 -0.01492 27 4PY -0.00149 -0.00873 -0.01532 0.00035 -0.04605 28 4PZ 0.00115 -0.00117 0.00025 -0.00436 0.00683 29 5PX -0.58980 -0.25260 0.56614 0.06463 0.71330 30 5PY 1.09017 -0.08523 -0.10549 -0.03710 0.78940 31 5PZ 0.26529 -0.28803 -0.27768 0.10534 -0.39684 32 6PX 0.02333 -0.00600 0.30453 0.02919 -1.28399 33 6PY -0.16551 -0.31125 0.25305 0.03806 -0.80128 34 6PZ -0.00884 -0.54479 -0.17520 0.01942 0.64646 35 7D 0 0.06392 0.00031 -0.01173 -0.00235 0.05186 36 7D+1 0.01447 0.02596 -0.02227 -0.00033 0.00942 37 7D-1 -0.08182 -0.04629 0.02809 -0.00612 0.04764 38 7D+2 0.10555 -0.01358 0.00178 -0.00118 0.06467 39 7D-2 0.13681 -0.00842 -0.04443 -0.00251 -0.09451 40 8D 0 -0.16346 -0.00510 0.01862 0.00684 -0.20482 41 8D+1 -0.04730 -0.08880 0.07341 0.00257 -0.04726 42 8D-1 0.23789 0.18969 -0.08555 0.01986 -0.16477 43 8D+2 -0.26395 0.00765 -0.03802 0.00597 -0.25829 44 8D-2 -0.38964 -0.00421 0.13081 0.00861 0.33225 45 3 Cu 1S -0.19884 0.06570 -0.09943 0.00749 -1.18483 46 2S -0.41753 0.13140 -0.23267 0.01496 -2.22786 47 3S -0.15362 -0.04526 -0.46587 -0.04554 5.79235 48 4PX -0.02328 -0.00015 -0.00444 0.00580 0.03340 49 4PY 0.01613 0.00644 0.00420 -0.00013 -0.02015 50 4PZ 0.01245 -0.00062 0.00313 0.01013 -0.01880 51 5PX 0.42784 -0.03622 0.17200 -0.11290 -0.34743 52 5PY -0.09951 -0.17186 0.08216 -0.00852 1.09294 53 5PZ -0.23434 0.04475 -0.10906 -0.19615 0.20403 54 6PX -0.14550 -0.02737 -0.18875 0.10032 -0.47444 55 6PY 0.07632 0.16245 -0.03350 0.03214 -1.95619 56 6PZ 0.04135 0.11907 0.12386 0.15699 0.33925 57 7D 0 0.01710 0.00514 -0.03587 0.01691 -0.04059 58 7D+1 -0.10991 -0.00496 -0.03897 -0.00923 0.00343 59 7D-1 0.01381 0.01151 0.00237 0.02448 -0.05263 60 7D+2 0.15907 0.00647 -0.01957 -0.00715 -0.07361 61 7D-2 -0.02104 -0.01402 -0.00303 0.01221 0.09311 62 8D 0 -0.04314 -0.01919 0.11023 -0.05143 0.16288 63 8D+1 0.28893 0.01194 0.11678 0.02768 -0.00246 64 8D-1 -0.03250 -0.03747 -0.00253 -0.07432 0.19072 65 8D+2 -0.41239 -0.02257 0.06297 0.02058 0.28134 66 8D-2 0.04854 0.04412 0.00121 -0.03583 -0.33969 67 4 Cu 1S -0.26123 -0.00144 0.52499 -0.72307 -0.09921 68 2S -0.58464 0.00509 1.00649 -1.42156 -0.23196 69 3S -0.63800 0.59512 -2.23587 2.56540 -0.31234 70 4PX 0.01837 -0.00177 0.00427 -0.00175 0.00778 71 4PY -0.00596 0.00087 -0.01779 0.02104 0.01135 72 4PZ 0.01002 0.00133 0.01268 -0.01751 -0.00139 73 5PX -0.68798 0.12074 0.28178 -0.47843 -0.29152 74 5PY -0.16439 -0.07570 0.91969 -0.74221 -0.28810 75 5PZ -0.33909 0.02273 -0.46834 0.35274 -0.05050 76 6PX 0.04856 -0.00063 -0.48642 0.71258 0.35186 77 6PY 0.01679 -0.05398 -0.51217 1.65866 0.94173 78 6PZ -0.04097 0.00674 -0.01691 -0.82949 -0.94881 79 7D 0 -0.01799 0.00308 0.03149 -0.06191 -0.03419 80 7D+1 0.10403 -0.00451 0.04269 -0.03381 -0.00731 81 7D-1 -0.00226 -0.00035 -0.02044 -0.01214 -0.01453 82 7D+2 0.08773 -0.00421 0.00126 0.01165 -0.00209 83 7D-2 0.00164 0.00246 -0.09227 0.11043 0.05243 84 8D 0 0.05799 -0.01123 -0.12088 0.22333 0.11930 85 8D+1 -0.28703 0.01591 -0.13704 0.11439 0.02222 86 8D-1 0.00841 -0.00040 0.05279 0.06009 0.05506 87 8D+2 -0.24053 0.01605 -0.00024 -0.03553 0.01084 88 8D-2 -0.03664 -0.01115 0.32412 -0.39572 -0.18597 89 5 Cu 1S -0.24875 0.04613 0.50522 0.74218 -0.10048 90 2S -0.56779 0.09178 0.96924 1.45823 -0.23118 91 3S -0.85951 -0.21355 -2.13496 -2.68160 -0.30755 92 4PX 0.00005 -0.00304 -0.00881 -0.01450 0.00473 93 4PY -0.00478 0.00082 -0.01764 -0.02114 0.01031 94 4PZ -0.02275 0.00177 -0.00995 -0.01138 -0.00477 95 5PX -0.04274 0.09178 0.54879 0.55538 -0.08533 96 5PY -0.14029 0.12578 0.89370 0.75660 -0.25755 97 5PZ 0.85603 0.00242 -0.00194 -0.21818 0.25183 98 6PX 0.03310 -0.11472 -0.20602 -1.10297 0.95360 99 6PY 0.06609 -0.30356 -0.51737 -1.67788 0.70004 100 6PZ -0.01588 -0.11897 0.41347 0.18223 0.15266 101 7D 0 0.15225 0.01204 0.03109 0.01259 -0.00324 102 7D+1 0.00258 0.01032 0.04419 0.06820 -0.02592 103 7D-1 -0.00031 0.01090 0.08665 0.09012 -0.03457 104 7D+2 -0.00434 0.00179 0.00480 0.01942 -0.01911 105 7D-2 0.00393 -0.00503 -0.02922 -0.06859 0.03692 106 8D 0 -0.42339 -0.04221 -0.09509 -0.04373 0.01084 107 8D+1 -0.00050 -0.03178 -0.15799 -0.23917 0.08686 108 8D-1 0.02465 -0.04078 -0.29495 -0.31437 0.12050 109 8D+2 0.01722 -0.00801 -0.02523 -0.07687 0.07009 110 8D-2 -0.02600 0.02377 0.11824 0.26046 -0.13357 111 6 Cu 1S -0.16594 -0.00521 -0.22876 0.75637 0.68581 112 2S -0.31561 0.00432 -0.51911 1.46320 1.27741 113 3S 0.16878 0.26725 -0.48852 -3.11069 -2.56411 114 4PX 0.00081 -0.00076 -0.00248 0.02382 0.01956 115 4PY -0.00038 0.00321 -0.01170 0.00175 -0.01716 116 4PZ -0.00328 -0.00092 0.00868 0.01644 0.00511 117 5PX -0.24465 0.04320 0.38573 -0.81010 -0.48382 118 5PY -0.00287 -0.11416 0.54955 -0.44666 -0.04587 119 5PZ -0.24445 0.05812 -0.20933 -0.19074 0.12918 120 6PX 0.05769 -0.04620 -0.58947 1.54618 1.11045 121 6PY -0.12290 -0.09124 -0.42546 0.98731 0.42123 122 6PZ 0.09882 -0.08972 -0.01993 0.14841 -0.31727 123 7D 0 0.01740 0.00089 -0.06371 0.06512 -0.01322 124 7D+1 0.04912 -0.00100 0.00501 0.05504 -0.00018 125 7D-1 -0.02230 0.00865 -0.05623 0.02743 0.00903 126 7D+2 -0.01461 0.00512 -0.00151 0.01405 0.02401 127 7D-2 -0.08199 0.00536 0.09219 -0.10628 -0.05499 128 8D 0 -0.06833 -0.00335 0.21095 -0.23151 0.02895 129 8D+1 -0.13693 0.00521 -0.00241 -0.18199 -0.00158 130 8D-1 0.06698 -0.02947 0.17440 -0.09887 -0.04146 131 8D+2 0.03253 -0.01805 0.00634 -0.04321 -0.07857 132 8D-2 0.21584 -0.01757 -0.30887 0.38610 0.19917 133 7 Cu 1S -0.14351 0.01292 -1.06528 0.00035 -0.30189 134 2S -0.30934 0.01571 -1.93724 0.00111 -0.54344 135 3S 0.20215 0.33130 7.42408 -0.03067 1.32944 136 4PX -0.00374 0.00053 -0.02060 -0.00686 -0.01778 137 4PY 0.01271 0.00079 -0.03812 -0.00003 -0.00080 138 4PZ 0.00164 -0.00301 0.01174 -0.01244 0.00971 139 5PX -0.12634 0.02695 0.37408 0.24802 0.33957 140 5PY -0.20370 0.00169 0.84342 -0.00296 -0.16522 141 5PZ 0.08600 0.03482 -0.21258 0.45052 -0.18940 142 6PX -0.04316 -0.03841 1.18717 -0.56427 -0.40833 143 6PY 0.17843 -0.00390 1.02621 0.00507 0.73219 144 6PZ 0.02866 -0.13477 -0.65603 -0.98874 0.14420 145 7D 0 -0.05033 -0.00052 -0.01649 -0.00366 0.00096 146 7D+1 0.00080 -0.01277 -0.02744 0.00062 0.01883 147 7D-1 -0.04424 -0.00238 -0.01140 -0.04083 -0.00867 148 7D+2 -0.08593 -0.00001 0.00476 0.00126 -0.02000 149 7D-2 0.07609 -0.00252 0.02167 -0.02418 0.01466 150 8D 0 0.14455 0.00255 0.05178 0.01378 -0.00321 151 8D+1 0.02095 0.03310 0.08469 -0.00296 -0.06556 152 8D-1 0.11827 0.00622 0.03621 0.13655 0.03190 153 8D+2 0.21836 0.00154 -0.01272 -0.00510 0.06891 154 8D-2 -0.20478 0.00699 -0.06864 0.08071 -0.05409 155 8 Cu 1S -0.15680 -0.03476 -0.23706 -0.76561 0.64591 156 2S -0.31022 -0.09049 -0.53064 -1.48135 1.20215 157 3S -0.13903 -0.80802 -0.36356 3.15415 -2.43506 158 4PX 0.00181 -0.00311 -0.00831 0.00209 0.00506 159 4PY -0.00296 -0.00484 -0.01035 -0.00255 -0.01644 160 4PZ 0.00012 -0.00015 -0.00203 0.02911 -0.01873 161 5PX 0.13669 0.13026 0.36305 0.24916 -0.33635 162 5PY 0.08756 0.24127 0.51499 0.46730 -0.02727 163 5PZ 0.38766 0.02619 -0.22853 -0.79681 0.32389 164 6PX -0.02695 -0.17862 -0.28638 -0.66075 0.72225 165 6PY -0.10340 -0.01251 -0.43976 -1.02421 0.40916 166 6PZ -0.10956 0.26037 0.49201 1.41386 -0.64575 167 7D 0 0.02695 -0.00640 0.00937 -0.04544 0.01737 168 7D+1 0.04797 0.00030 -0.04220 -0.07056 -0.02217 169 7D-1 0.08646 -0.00033 -0.05079 -0.07716 0.04121 170 7D+2 -0.02594 -0.01585 -0.04115 -0.02778 0.00545 171 7D-2 -0.01089 0.02062 0.09403 0.07978 -0.03263 172 8D 0 -0.07760 0.01988 -0.01919 0.14711 -0.05680 173 8D+1 -0.14564 0.00043 0.14685 0.24716 0.06195 174 8D-1 -0.23395 -0.00019 0.17679 0.28127 -0.14423 175 8D+2 0.05546 0.05120 0.13178 0.10062 -0.02528 176 8D-2 0.01978 -0.06851 -0.30326 -0.28896 0.12545 177 9 C 1S 0.01518 -0.00549 -0.00292 -0.00002 -0.00131 178 2S -0.39758 -0.09096 0.17675 0.01226 0.07149 179 3S 0.86154 -1.85339 -0.26364 0.04493 -0.14509 180 4PX 0.06373 0.02420 -0.03926 0.00286 0.01025 181 4PY -0.18697 0.18526 0.08557 -0.00486 0.09665 182 4PZ -0.03550 0.37347 0.00636 -0.00678 0.02981 183 5PX -0.18501 0.09010 0.16697 -0.02176 -0.01234 184 5PY 0.45316 0.70189 -0.35538 -0.05389 -0.37552 185 5PZ -0.00524 1.21625 -0.04337 -0.08629 0.20696 186 10 O 1S -0.00294 0.08786 -0.00075 -0.00283 0.00578 187 2S 0.03202 -2.01117 0.03552 0.08117 -0.17002 188 3S -0.09784 3.72406 -0.06647 -0.16687 0.33115 189 4PX -0.02740 -0.02984 0.04535 -0.00195 0.01691 190 4PY 0.04015 0.02498 -0.00632 -0.00519 -0.05527 191 4PZ -0.01038 -0.06130 0.01935 0.00446 0.03693 192 5PX 0.05800 0.12807 -0.13181 0.00491 -0.04991 193 5PY -0.11231 0.40709 0.03913 -0.00335 0.24630 194 5PZ -0.01761 1.02318 -0.06221 -0.04307 -0.03769 191 192 193 194 V V V V EIGENVALUES -- 2.47254 3.16405 3.73162 6.31279 1 1 Cu 1S -0.00306 0.03347 0.00278 -2.45913 2 2S -0.00464 0.04364 0.00437 -3.96941 3 3S 0.03313 -1.90928 -2.95127 22.28869 4 4PX 0.02934 -0.09629 -0.01352 -0.01483 5 4PY 0.00024 -0.11994 0.06112 -0.01825 6 4PZ 0.05943 0.05060 -0.00030 0.00551 7 5PX -0.03528 1.77162 -0.79253 0.55849 8 5PY 0.02606 3.41204 -0.11911 0.77707 9 5PZ -0.13533 -0.93351 0.60355 -0.23591 10 6PX 3.82137 -3.23970 -1.64755 2.34816 11 6PY 0.30086 -0.73767 7.18623 3.22827 12 6PZ 7.07586 1.56190 0.40028 -1.03643 13 7D 0 0.02986 -0.00565 0.01594 -0.00264 14 7D+1 -0.01586 0.00139 0.02339 -0.00080 15 7D-1 0.01603 -0.00673 -0.00929 -0.00181 16 7D+2 -0.01442 -0.00778 0.00941 -0.00234 17 7D-2 0.01236 0.00929 0.00759 0.00113 18 8D 0 -0.10083 0.03116 -0.04918 0.02615 19 8D+1 0.05429 0.00555 -0.07704 0.01440 20 8D-1 -0.04147 0.01920 0.01515 0.02369 21 8D+2 0.04851 0.03572 -0.02687 0.02223 22 8D-2 -0.03450 -0.02650 0.00289 -0.03233 23 2 Cu 1S -0.07559 -0.02968 -2.05823 -0.43327 24 2S -0.14094 0.00803 -3.62776 -0.76459 25 3S 0.37808 2.16940 8.06721 -4.11495 26 4PX 0.00315 0.00594 0.02666 -0.02706 27 4PY -0.00299 -0.03726 -0.02697 0.02100 28 4PZ -0.00121 -0.00296 -0.00821 0.01790 29 5PX -0.11490 -0.76711 -1.57301 1.00571 30 5PY 0.00471 2.14680 2.73144 -0.72676 31 5PZ -0.06763 0.39276 0.65264 -0.69640 32 6PX -0.73067 0.26034 -0.41007 0.31201 33 6PY -0.02641 0.05446 -0.55709 -1.20231 34 6PZ -1.15516 -0.00047 0.71344 -0.31079 35 7D 0 -0.01389 0.01491 -0.03593 0.02341 36 7D+1 0.00989 0.02331 0.01238 0.01392 37 7D-1 -0.01416 -0.00118 0.00358 -0.00516 38 7D+2 0.00579 0.00403 -0.04656 0.02537 39 7D-2 -0.01289 -0.01166 -0.03574 -0.00114 40 8D 0 0.04603 -0.04289 0.21162 -0.08549 41 8D+1 -0.03158 -0.09391 -0.02677 -0.04498 42 8D-1 0.04378 0.00013 -0.05280 0.02224 43 8D+2 -0.01776 0.00936 0.27960 -0.10495 44 8D-2 0.04113 0.06195 0.22145 0.01233 45 3 Cu 1S -0.05334 -1.15996 -0.23747 -0.71169 46 2S -0.09232 -2.11086 -0.30642 -1.22309 47 3S 0.28364 2.35044 1.08962 -2.80799 48 4PX -0.00093 0.02297 0.02045 -0.00163 49 4PY 0.00109 0.00575 0.02557 0.00229 50 4PZ -0.00794 -0.01390 -0.01490 0.00050 51 5PX 0.06772 0.80808 -0.32580 0.97678 52 5PY -0.02495 0.33528 0.05405 -0.32854 53 5PZ 0.16510 -0.45087 0.25648 -0.56331 54 6PX -0.32941 -0.49554 -0.02089 0.33122 55 6PY 0.00429 0.19969 0.13601 -0.19202 56 6PZ -0.51354 0.26917 -0.20869 -0.16942 57 7D 0 -0.02325 -0.01812 0.03455 0.01374 58 7D+1 0.01628 -0.05429 0.02412 0.01848 59 7D-1 -0.01731 -0.00079 0.00930 0.00854 60 7D+2 0.01719 0.02913 0.03071 0.00219 61 7D-2 -0.01271 0.00502 -0.00905 -0.01387 62 8D 0 0.08206 0.08077 -0.13400 -0.05019 63 8D+1 -0.05637 0.22921 -0.09260 -0.06002 64 8D-1 0.06216 0.00740 -0.02617 -0.04223 65 8D+2 -0.06089 -0.11693 -0.12154 -0.01575 66 8D-2 0.04512 -0.02801 0.01670 0.06805 67 4 Cu 1S -0.90318 0.71582 0.41575 -0.42525 68 2S -1.61967 1.31839 0.71762 -0.76316 69 3S 4.60481 -1.23441 -1.45072 -3.85177 70 4PX -0.03772 0.00947 0.02200 0.02567 71 4PY -0.00322 -0.00757 -0.00195 -0.01094 72 4PZ -0.01443 0.00603 0.00410 0.01896 73 5PX 0.26703 0.64016 -0.16640 -1.10185 74 5PY -0.12591 0.08862 -0.07134 0.46470 75 5PZ 0.13149 0.17161 -0.09244 -0.79889 76 6PX 0.49283 -0.06311 0.25983 -1.07656 77 6PY -0.82541 0.12948 -1.07825 -0.41026 78 6PZ -0.06280 -0.51164 -0.33637 -0.19924 79 7D 0 0.00248 0.01332 -0.01173 0.01731 80 7D+1 0.00125 -0.02002 0.00022 -0.00788 81 7D-1 0.02267 0.00671 -0.00929 0.01072 82 7D+2 0.01914 -0.02284 0.00436 -0.01128 83 7D-2 -0.02578 -0.01022 0.00242 -0.02091 84 8D 0 -0.00358 -0.05783 0.03715 -0.06858 85 8D+1 -0.01150 0.08471 -0.00362 0.02531 86 8D-1 -0.07420 -0.03442 0.03055 -0.03100 87 8D+2 -0.07000 0.09415 -0.01415 0.04880 88 8D-2 0.07833 0.03330 -0.01484 0.08695 89 5 Cu 1S 0.98573 0.65078 0.26842 -0.43278 90 2S 1.77059 1.20265 0.45515 -0.77778 91 3S -4.90480 -0.89169 -0.71125 -3.95932 92 4PX 0.00652 -0.00172 0.00467 -0.00401 93 4PY 0.00413 -0.00665 0.00129 -0.01012 94 4PZ -0.04272 -0.00835 -0.01476 -0.03127 95 5PX 0.00034 0.17720 0.01004 0.15750 96 5PY 0.12708 0.09389 -0.11149 0.45833 97 5PZ 0.29835 -0.64897 0.19954 1.38714 98 6PX -0.19248 0.39122 0.39936 -0.38554 99 6PY 0.72526 0.08189 -0.85392 -0.49802 100 6PZ 0.45527 0.28836 -0.09888 0.99035 101 7D 0 -0.01610 -0.02985 0.00910 -0.01341 102 7D+1 0.00502 0.00907 -0.01140 0.01328 103 7D-1 -0.00859 0.00701 0.00285 0.01398 104 7D+2 -0.01300 0.00326 -0.00488 0.00749 105 7D-2 0.03372 -0.01222 0.00860 -0.02063 106 8D 0 0.06488 0.12505 -0.03732 0.04927 107 8D+1 -0.02016 -0.03788 0.03724 -0.05740 108 8D-1 0.02230 -0.01802 -0.00434 -0.06602 109 8D+2 0.04062 -0.01564 0.01699 -0.02511 110 8D-2 -0.10635 0.05141 -0.03131 0.07456 111 6 Cu 1S -0.88363 -0.63731 0.62351 -0.69170 112 2S -1.56004 -1.20770 1.11533 -1.18305 113 3S 4.84000 0.28925 -2.60968 -2.65749 114 4PX -0.00798 -0.00754 0.00081 0.00165 115 4PY 0.03458 0.00087 -0.01522 0.00033 116 4PZ -0.03102 -0.00501 0.01210 0.00067 117 5PX 0.21005 -0.18532 0.11299 -0.63151 118 5PY -0.28939 0.82283 -0.16979 0.62361 119 5PZ 0.39743 -0.66796 0.02291 -0.69502 120 6PX -0.12052 0.41113 -0.65894 -0.46966 121 6PY -0.69776 -0.22715 -0.23906 0.18986 122 6PZ -0.09552 0.16370 -0.41669 -0.33401 123 7D 0 -0.00141 -0.01252 -0.00392 0.01175 124 7D+1 -0.01563 0.02856 -0.01381 -0.00146 125 7D-1 0.00908 -0.06393 0.00747 0.02332 126 7D+2 -0.00831 -0.00995 0.00566 0.00913 127 7D-2 -0.02899 -0.00648 0.01427 -0.01519 128 8D 0 0.01048 0.04402 0.01062 -0.04813 129 8D+1 0.05469 -0.11912 0.05783 -0.00959 130 8D-1 -0.02314 0.26201 -0.03562 -0.08333 131 8D+2 0.03122 0.04281 -0.02696 -0.04158 132 8D-2 0.09469 0.03215 -0.06026 0.07278 133 7 Cu 1S 0.00822 1.08107 -0.06069 -1.01975 134 2S 0.01386 1.95728 -0.13215 -1.59835 135 3S 0.02103 -1.68514 0.58317 4.02877 136 4PX 0.00150 0.01558 -0.00182 -0.03257 137 4PY 0.00039 0.03109 0.00234 -0.04358 138 4PZ 0.00170 -0.00914 -0.00014 0.01763 139 5PX 0.08834 0.53087 -0.45308 0.37786 140 5PY 0.01533 0.88968 -0.10329 0.45260 141 5PZ 0.18899 -0.29420 0.25731 -0.20496 142 6PX 0.05562 -0.26572 -0.16721 0.29368 143 6PY 0.00905 -0.36004 0.20495 0.40615 144 6PZ 0.12254 0.10948 0.14677 -0.21422 145 7D 0 -0.00144 0.03209 -0.00940 0.01899 146 7D+1 -0.00141 0.01897 -0.02399 0.01547 147 7D-1 -0.01657 0.03333 -0.01049 0.01933 148 7D+2 0.00223 0.03004 0.00744 0.01264 149 7D-2 -0.01143 -0.05854 0.02186 -0.03454 150 8D 0 0.00203 -0.13811 0.04123 -0.07872 151 8D+1 0.00730 -0.08097 0.10752 -0.06480 152 8D-1 0.06431 -0.14663 0.04430 -0.08030 153 8D+2 -0.00665 -0.13120 -0.03810 -0.05231 154 8D-2 0.04398 0.25768 -0.09298 0.14319 155 8 Cu 1S 0.92270 -0.68709 0.52847 -0.68961 156 2S 1.62628 -1.29606 0.94525 -1.18452 157 3S -5.23250 0.53542 -2.20730 -2.89413 158 4PX -0.02464 0.00183 -0.00740 -0.00019 159 4PY -0.03636 0.00230 -0.01195 -0.00100 160 4PZ -0.02426 0.00995 -0.00601 -0.00232 161 5PX 0.26232 0.49366 0.01197 0.32272 162 5PY 0.33037 0.80538 -0.14195 0.65421 163 5PZ 0.41802 0.50517 -0.09177 0.93318 164 6PX 0.03541 0.10508 0.30859 0.00997 165 6PY 0.67199 -0.25555 -0.35205 0.20754 166 6PZ -0.07993 -0.43298 0.58844 0.61697 167 7D 0 0.01616 0.01728 -0.00789 0.00292 168 7D+1 0.00225 0.01180 -0.01101 0.00376 169 7D-1 -0.02060 0.03916 -0.00952 0.00245 170 7D+2 -0.00287 -0.02518 0.00336 0.01167 171 7D-2 0.02436 0.05219 -0.00032 -0.02730 172 8D 0 -0.05743 -0.07040 0.03181 -0.02678 173 8D+1 -0.01069 -0.05567 0.04303 -0.02212 174 8D-1 0.07032 -0.16502 0.04218 -0.02541 175 8D+2 0.00537 0.10074 -0.01927 -0.04342 176 8D-2 -0.07398 -0.21177 0.00379 0.10554 177 9 C 1S -0.00143 -0.01146 -0.03179 0.00145 178 2S -0.02331 -0.31741 -0.69971 -0.13269 179 3S -0.02465 1.28671 2.58762 0.04309 180 4PX -0.01987 0.01110 -0.02011 0.04093 181 4PY 0.02670 0.01305 -0.06374 -0.07223 182 4PZ 0.01064 -0.03049 -0.10315 0.00322 183 5PX 0.07949 -0.35696 -0.87174 -0.09606 184 5PY 0.02289 0.47819 1.98671 0.14549 185 5PZ 0.05685 -0.00599 -0.15350 0.25073 186 10 O 1S -0.00223 0.00040 -0.00081 -0.00014 187 2S 0.02223 0.01152 0.14567 -0.09877 188 3S -0.00453 -0.12716 -0.47581 0.26959 189 4PX 0.00018 -0.01538 -0.07368 0.01508 190 4PY -0.00028 -0.00405 0.10109 -0.01671 191 4PZ -0.02717 0.00128 -0.06379 0.00033 192 5PX -0.00502 0.07264 0.33045 -0.02679 193 5PY 0.01365 -0.05795 -0.66614 0.06561 194 5PZ 0.10302 -0.06327 0.04740 0.03520 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00238 2 2S 0.00861 0.26213 3 3S 0.06752 -0.11230 0.98242 4 4PX -0.00040 -0.00115 0.02315 1.99863 5 4PY -0.00052 0.00076 -0.02316 0.00051 1.99924 6 4PZ 0.00015 0.00049 -0.01575 -0.00019 -0.00029 7 5PX 0.00120 -0.00003 -0.02062 0.02751 -0.00421 8 5PY 0.00034 0.00723 -0.00245 -0.00574 0.02981 9 5PZ -0.00065 0.00160 0.00722 -0.00026 0.00284 10 6PX 0.00563 0.00159 -0.03520 0.02472 0.03412 11 6PY 0.00721 0.01125 -0.14726 0.03065 0.05479 12 6PZ -0.00228 0.00696 0.01537 -0.00491 -0.01790 13 7D 0 -0.00028 -0.00236 0.00002 0.00108 0.00147 14 7D+1 -0.00008 0.00179 -0.01825 -0.00297 0.00333 15 7D-1 0.00012 -0.00110 -0.06135 0.00302 0.00067 16 7D+2 -0.00020 -0.00341 0.02905 0.00131 -0.00035 17 7D-2 -0.00037 -0.00130 0.10141 -0.00047 -0.00242 18 8D 0 0.00007 -0.00136 0.00101 0.00012 0.00066 19 8D+1 0.00008 0.00008 -0.00428 -0.00097 0.00103 20 8D-1 0.00027 -0.00126 -0.02126 0.00102 -0.00016 21 8D+2 0.00006 -0.00151 0.01017 -0.00004 0.00018 22 8D-2 -0.00056 0.00133 0.03399 -0.00039 -0.00012 23 2 Cu 1S -0.00210 -0.00136 -0.01632 -0.00192 0.00343 24 2S -0.00555 0.10416 -0.16824 -0.02273 0.03551 25 3S -0.01147 0.03573 -0.23407 -0.01413 0.03715 26 4PX -0.00071 0.00703 0.02883 0.00307 0.00135 27 4PY 0.00095 -0.01930 -0.05522 0.00266 -0.00011 28 4PZ 0.00050 -0.00275 -0.02090 -0.00107 -0.00012 29 5PX 0.00426 -0.02586 0.04660 -0.00490 -0.01977 30 5PY -0.00715 0.05720 -0.15094 -0.02333 0.02105 31 5PZ -0.00252 0.01017 -0.00826 -0.00303 0.00907 32 6PX 0.00042 -0.00128 0.02408 0.00083 -0.00898 33 6PY -0.00298 0.00449 -0.03740 -0.00150 -0.00344 34 6PZ -0.00092 -0.00071 -0.02100 -0.00522 0.00619 35 7D 0 -0.00013 -0.01427 -0.05466 0.00232 -0.00479 36 7D+1 -0.00040 -0.00001 -0.10988 0.00040 -0.00381 37 7D-1 -0.00016 0.02006 0.17456 -0.00694 0.00896 38 7D+2 0.00076 -0.01965 -0.06544 0.01099 -0.00323 39 7D-2 -0.00029 -0.05041 -0.15013 0.00527 -0.01938 40 8D 0 -0.00041 -0.00598 -0.01891 -0.00063 0.00037 41 8D+1 -0.00031 -0.00094 -0.03346 -0.00045 -0.00090 42 8D-1 0.00016 0.00782 0.05635 -0.00197 0.00170 43 8D+2 -0.00016 -0.00805 -0.02279 0.00374 0.00145 44 8D-2 -0.00043 -0.01693 -0.05435 -0.00064 -0.00344 45 3 Cu 1S -0.00307 -0.00398 -0.00426 -0.00493 -0.00203 46 2S -0.00586 0.11580 -0.20109 -0.04672 -0.00084 47 3S -0.00986 0.03439 -0.12543 -0.03495 -0.01341 48 4PX 0.00025 0.01313 0.04129 0.00168 0.00021 49 4PY -0.00062 0.00460 0.04722 -0.00191 0.00315 50 4PZ -0.00017 -0.00749 -0.02684 -0.00025 -0.00001 51 5PX 0.00370 -0.02555 0.04693 0.00256 0.00221 52 5PY -0.00087 -0.00168 0.00660 -0.00172 -0.01158 53 5PZ -0.00219 0.01494 -0.02823 -0.00648 -0.00142 54 6PX 0.00168 0.00394 0.03010 -0.00262 -0.00030 55 6PY -0.00016 -0.00313 -0.00024 -0.00311 -0.00548 56 6PZ -0.00073 -0.00229 -0.01588 0.00306 -0.00102 57 7D 0 -0.00059 -0.00139 -0.05392 -0.00281 0.00109 58 7D+1 -0.00246 -0.05108 -0.29188 0.02434 0.00107 59 7D-1 0.00023 0.00191 0.05518 0.00111 -0.00577 60 7D+2 0.00176 0.05383 0.23517 -0.01797 0.00023 61 7D-2 -0.00057 -0.00725 -0.09236 0.00042 0.00890 62 8D 0 -0.00038 -0.00124 -0.01626 -0.00218 0.00063 63 8D+1 -0.00117 -0.01812 -0.09663 0.00621 0.00052 64 8D-1 -0.00008 0.00018 0.01941 0.00000 -0.00262 65 8D+2 0.00068 0.01782 0.08023 -0.00340 0.00034 66 8D-2 0.00009 -0.00158 -0.03266 0.00031 0.00414 67 4 Cu 1S -0.00245 -0.00274 -0.00422 0.00446 0.00058 68 2S -0.00514 0.10643 -0.13546 0.04346 -0.00421 69 3S -0.01019 0.02647 -0.16519 0.03570 0.00714 70 4PX 0.00124 -0.01193 -0.07056 0.00137 0.00046 71 4PY -0.00009 -0.00110 -0.01290 -0.00054 0.00343 72 4PZ 0.00065 -0.00423 -0.03312 0.00041 -0.00115 73 5PX -0.00433 0.02678 -0.06406 0.00456 -0.00022 74 5PY 0.00102 -0.00089 -0.00075 -0.00154 -0.01303 75 5PZ -0.00244 0.01125 -0.02479 0.00673 0.00195 76 6PX -0.00290 -0.00410 -0.04044 -0.00453 0.00067 77 6PY -0.00132 0.00238 0.02778 -0.00562 -0.00246 78 6PZ -0.00029 -0.00395 -0.02554 0.00240 0.00004 79 7D 0 -0.00045 -0.00984 -0.09417 -0.00124 -0.00106 80 7D+1 0.00203 0.04803 0.24570 0.02354 -0.00352 81 7D-1 -0.00036 0.00852 -0.07521 0.00125 -0.00417 82 7D+2 0.00187 0.05470 0.24968 0.01988 -0.00215 83 7D-2 -0.00078 -0.01590 -0.06113 -0.00475 -0.00988 84 8D 0 -0.00034 -0.00408 -0.03072 0.00116 -0.00095 85 8D+1 0.00095 0.01647 0.08236 0.00614 -0.00148 86 8D-1 -0.00024 0.00295 -0.02391 0.00071 -0.00225 87 8D+2 0.00089 0.01938 0.08483 0.00399 -0.00081 88 8D-2 -0.00008 -0.00462 -0.02144 -0.00105 -0.00522 89 5 Cu 1S -0.00242 -0.00275 -0.00470 0.00047 0.00064 90 2S -0.00509 0.10729 -0.14795 0.00166 -0.00240 91 3S -0.01063 0.02330 -0.17229 0.00342 0.00836 92 4PX 0.00006 -0.00232 -0.00830 0.00202 0.00121 93 4PY -0.00007 -0.00145 -0.01106 0.00100 0.00335 94 4PZ -0.00136 0.01252 0.07919 0.00002 0.00019 95 5PX -0.00001 0.00366 -0.01195 -0.01006 -0.00183 96 5PY 0.00097 0.00047 -0.00450 -0.00133 -0.01301 97 5PZ 0.00502 -0.02829 0.06711 -0.00133 -0.00098 98 6PX -0.00115 -0.00026 0.00955 -0.00209 -0.00032 99 6PY -0.00165 -0.00020 0.03467 -0.00100 -0.00192 100 6PZ 0.00252 0.00493 0.04777 0.00006 -0.00047 101 7D 0 0.00281 0.07318 0.35431 0.00402 -0.00259 102 7D+1 -0.00009 -0.00667 -0.05008 0.01261 -0.00185 103 7D-1 0.00075 0.00664 0.07422 -0.00174 0.01100 104 7D+2 0.00000 0.00670 -0.00833 -0.00047 -0.00023 105 7D-2 -0.00006 -0.01572 0.03431 0.00022 -0.00144 106 8D 0 0.00133 0.02550 0.11945 0.00132 -0.00110 107 8D+1 -0.00014 -0.00309 -0.01658 0.00665 -0.00117 108 8D-1 0.00013 0.00149 0.02527 -0.00115 0.00580 109 8D+2 -0.00008 0.00220 -0.00153 -0.00007 -0.00034 110 8D-2 0.00018 -0.00494 0.00955 0.00043 -0.00067 111 6 Cu 1S -0.00323 -0.00361 -0.00046 0.00008 -0.00502 112 2S -0.00512 0.10397 -0.14388 0.01362 -0.04080 113 3S -0.00955 0.03645 -0.14548 -0.00176 -0.03913 114 4PX -0.00065 -0.00182 0.00555 0.00306 -0.00094 115 4PY -0.00003 0.01220 0.05904 0.00061 0.00145 116 4PZ -0.00028 -0.00859 -0.04014 0.00032 -0.00036 117 5PX -0.00196 0.00975 -0.01367 -0.01042 -0.00432 118 5PY 0.00304 -0.02454 0.05560 -0.00213 -0.00079 119 5PZ -0.00259 0.01801 -0.03870 0.00128 -0.00829 120 6PX -0.00142 0.00057 -0.00423 -0.00091 -0.00388 121 6PY 0.00131 -0.00027 0.04532 -0.00015 -0.00436 122 6PZ -0.00155 -0.00155 -0.02180 -0.00238 0.00296 123 7D 0 0.00001 0.01050 -0.03344 0.00430 -0.00843 124 7D+1 0.00140 0.02123 0.13291 -0.00412 -0.00940 125 7D-1 -0.00234 -0.05285 -0.27586 -0.00966 0.02090 126 7D+2 -0.00069 -0.03141 -0.13420 -0.00859 0.00568 127 7D-2 -0.00128 -0.03440 -0.15816 0.00222 0.01028 128 8D 0 -0.00005 0.00282 -0.01069 0.00223 -0.00383 129 8D+1 0.00054 0.00700 0.04472 -0.00264 -0.00302 130 8D-1 -0.00125 -0.01864 -0.09244 -0.00283 0.00511 131 8D+2 -0.00043 -0.01111 -0.04580 -0.00340 -0.00007 132 8D-2 -0.00030 -0.01109 -0.05439 0.00212 0.00203 133 7 Cu 1S -0.00466 -0.00515 0.01410 0.00332 0.00561 134 2S -0.00644 0.11117 -0.11727 0.02931 0.04745 135 3S 0.00034 0.06709 -0.21533 0.02628 0.05143 136 4PX -0.00122 -0.00995 -0.03281 0.00193 -0.00002 137 4PY -0.00165 -0.01369 -0.03156 0.00019 0.00196 138 4PZ 0.00065 0.00554 0.01756 -0.00001 0.00003 139 5PX -0.00099 0.02111 -0.03927 -0.00510 0.00625 140 5PY -0.00159 0.03088 -0.04707 0.00515 0.00168 141 5PZ 0.00057 -0.01169 0.02048 -0.00210 -0.00353 142 6PX -0.00013 0.00108 -0.03357 0.00456 -0.00543 143 6PY -0.00036 -0.00003 -0.03584 -0.00611 0.00197 144 6PZ -0.00001 -0.00302 0.02789 0.00258 0.00271 145 7D 0 -0.00115 -0.02810 -0.15755 -0.00566 -0.00825 146 7D+1 -0.00087 -0.02072 -0.11939 -0.00466 -0.00940 147 7D-1 -0.00129 -0.02870 -0.14559 -0.00928 -0.01221 148 7D+2 -0.00083 -0.02126 -0.12285 -0.01409 -0.00184 149 7D-2 0.00229 0.05107 0.26227 0.00980 0.02150 150 8D 0 -0.00060 -0.00975 -0.05367 -0.00106 -0.00147 151 8D+1 -0.00048 -0.00710 -0.04022 -0.00105 -0.00248 152 8D-1 -0.00067 -0.00998 -0.04975 -0.00259 -0.00314 153 8D+2 -0.00042 -0.00752 -0.04211 -0.00528 0.00085 154 8D-2 0.00120 0.01783 0.08952 0.00129 0.00553 155 8 Cu 1S -0.00319 -0.00353 -0.00059 -0.00300 -0.00496 156 2S -0.00509 0.10489 -0.15554 -0.02197 -0.03945 157 3S -0.01013 0.03275 -0.14946 -0.02843 -0.03873 158 4PX -0.00009 0.00673 0.03864 0.00133 -0.00010 159 4PY -0.00010 0.01190 0.05841 -0.00011 0.00147 160 4PZ 0.00068 0.00601 0.01743 0.00029 0.00087 161 5PX 0.00137 -0.01090 0.02749 -0.00621 0.00499 162 5PY 0.00303 -0.02314 0.05374 0.00612 -0.00121 163 5PZ 0.00309 -0.01734 0.02931 0.00566 0.00829 164 6PX 0.00034 0.00041 0.01606 0.00006 -0.00380 165 6PY 0.00136 0.00041 0.04372 -0.00268 -0.00415 166 6PZ 0.00219 0.00152 0.01021 0.00196 0.00113 167 7D 0 0.00073 -0.00380 0.02863 -0.00204 -0.00318 168 7D+1 0.00109 0.03375 0.10673 -0.00191 -0.01374 169 7D-1 0.00222 0.05625 0.26898 -0.01323 -0.01828 170 7D+2 -0.00090 -0.01947 -0.14475 0.01193 0.00086 171 7D-2 0.00142 0.02842 0.15851 -0.00031 -0.01256 172 8D 0 0.00018 -0.00163 0.00919 -0.00115 -0.00206 173 8D+1 0.00046 0.01099 0.03674 0.00125 -0.00445 174 8D-1 0.00087 0.01893 0.09151 -0.00413 -0.00395 175 8D+2 -0.00047 -0.00722 -0.04882 0.00480 -0.00156 176 8D-2 0.00094 0.01055 0.05233 0.00162 -0.00325 177 9 C 1S 0.00074 0.01326 -0.01675 -0.00186 0.00313 178 2S -0.00021 -0.02996 0.06969 0.00617 -0.00972 179 3S -0.00330 -0.03808 0.09852 0.00001 -0.00412 180 4PX 0.00005 -0.00638 0.01444 0.00008 -0.01039 181 4PY -0.00014 -0.00295 0.05493 -0.00714 0.00846 182 4PZ 0.00005 -0.02824 0.13032 0.00879 -0.01154 183 5PX 0.00044 -0.00283 0.01639 0.00277 -0.00487 184 5PY -0.00103 0.00382 -0.02575 -0.00484 0.00909 185 5PZ 0.00084 -0.00629 0.00600 0.00629 -0.00688 186 10 O 1S 0.00034 -0.00113 -0.01609 0.00029 -0.00038 187 2S -0.00055 0.00304 0.02856 -0.00144 0.00151 188 3S 0.00064 0.00877 0.03366 0.00200 -0.00038 189 4PX -0.00133 0.01387 -0.00737 -0.00071 0.01042 190 4PY 0.00154 -0.01954 -0.07131 0.00945 -0.01117 191 4PZ -0.00108 0.02361 -0.11783 -0.00729 0.00891 192 5PX -0.00069 0.00618 -0.00542 -0.00048 0.00616 193 5PY 0.00117 -0.00859 -0.01969 0.00610 -0.00772 194 5PZ -0.00023 0.01206 -0.03910 -0.00325 0.00491 6 7 8 9 10 6 4PZ 1.99840 7 5PX -0.00033 0.18572 8 5PY 0.00440 0.05480 0.23864 9 5PZ 0.02767 -0.01775 -0.03073 0.16283 10 6PX -0.00410 0.13275 0.13893 -0.05878 0.46708 11 6PY -0.01381 0.11637 0.25503 -0.06819 0.24469 12 6PZ 0.01517 -0.05577 -0.08838 0.06196 -0.12087 13 7D 0 0.00220 -0.00494 -0.03795 -0.04868 0.03377 14 7D+1 0.00013 0.05202 -0.05143 -0.00007 0.11181 15 7D-1 0.00243 -0.05486 0.00788 -0.03318 -0.02097 16 7D+2 -0.00213 0.00092 -0.01507 0.02498 0.04645 17 7D-2 0.00285 0.02453 -0.00129 -0.05573 -0.04834 18 8D 0 0.00085 -0.00118 -0.01221 -0.01539 0.01194 19 8D+1 0.00002 0.01667 -0.01652 -0.00031 0.04097 20 8D-1 0.00057 -0.01754 0.00292 -0.01024 -0.00748 21 8D+2 -0.00041 0.00051 -0.00482 0.00766 0.01686 22 8D-2 0.00102 0.00820 -0.00108 -0.01786 -0.01684 23 2 Cu 1S 0.00076 -0.00302 0.00193 0.00196 -0.00167 24 2S 0.01343 0.04597 -0.09008 -0.02705 -0.04910 25 3S 0.00832 0.02159 0.10477 -0.01262 0.04909 26 4PX -0.00077 -0.00844 -0.01405 -0.00504 -0.00803 27 4PY -0.00155 -0.01487 0.01084 0.00882 -0.00039 28 4PZ 0.00230 -0.00455 0.00616 -0.01382 -0.03884 29 5PX -0.00530 0.02995 0.01827 -0.01359 0.05525 30 5PY 0.01629 0.02809 0.05045 -0.01216 0.04618 31 5PZ -0.00921 -0.01462 -0.00472 0.01493 -0.02604 32 6PX -0.00447 -0.02001 -0.02449 0.01358 -0.06666 33 6PY -0.00057 -0.00904 -0.02119 0.00681 -0.03566 34 6PZ -0.00291 0.01161 0.01898 -0.00394 0.01380 35 7D 0 -0.00709 0.01363 0.00755 0.05264 0.11970 36 7D+1 0.00303 -0.02436 0.01455 -0.01775 -0.00962 37 7D-1 -0.00431 0.05038 -0.05950 0.04549 0.04383 38 7D+2 -0.00347 -0.03136 0.01252 -0.01411 0.04062 39 7D-2 -0.00861 -0.01020 0.09435 0.05464 0.01404 40 8D 0 -0.00286 0.00363 0.00419 0.01753 0.04047 41 8D+1 0.00215 -0.00841 0.00580 -0.00536 -0.00023 42 8D-1 -0.00305 0.01732 -0.01975 0.01453 0.01368 43 8D+2 -0.00033 -0.01067 0.00582 -0.00408 0.01390 44 8D-2 -0.00217 -0.00411 0.03011 0.01853 0.00453 45 3 Cu 1S 0.00269 -0.00168 0.00524 0.00123 -0.00378 46 2S 0.02686 0.12771 0.03877 -0.07185 0.07667 47 3S 0.02037 -0.06682 -0.10324 0.03727 -0.23521 48 4PX -0.00020 0.00243 -0.00012 -0.00477 0.04049 49 4PY 0.00121 0.00892 -0.01777 -0.00615 -0.04124 50 4PZ 0.00147 -0.00480 0.00046 -0.00292 -0.03666 51 5PX -0.00620 0.03196 0.01715 -0.01249 0.03965 52 5PY 0.00080 0.00520 0.03758 -0.00221 0.04850 53 5PZ -0.00463 -0.01262 -0.00833 0.01718 -0.02707 54 6PX 0.00314 0.02042 0.01297 -0.01449 0.01271 55 6PY 0.00112 -0.01478 -0.01866 0.00849 -0.01941 56 6PZ 0.00118 -0.01266 -0.00813 0.00234 -0.02297 57 7D 0 -0.00901 0.01042 -0.03466 0.08007 0.06702 58 7D+1 -0.00694 -0.15911 -0.03869 0.03176 -0.03943 59 7D-1 0.00114 0.00440 0.01314 -0.02782 -0.05930 60 7D+2 0.01666 0.08033 -0.01024 -0.09813 -0.06456 61 7D-2 0.00061 -0.03116 -0.01455 0.00767 0.14138 62 8D 0 -0.00420 0.00286 -0.01171 0.02740 0.02236 63 8D+1 0.00007 -0.05282 -0.01197 0.01026 -0.01142 64 8D-1 0.00018 0.00100 0.00401 -0.00870 -0.02056 65 8D+2 0.00513 0.02500 -0.00473 -0.03185 -0.02425 66 8D-2 -0.00023 -0.00910 -0.00436 0.00203 0.04858 67 4 Cu 1S 0.00209 0.00289 -0.00332 0.00239 0.01292 68 2S 0.02256 -0.11031 -0.00014 -0.05270 0.03177 69 3S 0.01636 0.05722 0.06220 -0.02004 0.21336 70 4PX -0.00036 0.00740 -0.00088 0.00947 0.05043 71 4PY -0.00139 0.00023 -0.01275 0.00083 -0.00997 72 4PZ 0.00218 0.00716 0.00136 -0.00995 0.04745 73 5PX 0.00714 0.03136 0.01887 0.00052 0.04907 74 5PY 0.00054 0.01103 0.03880 -0.01546 0.05296 75 5PZ -0.00673 0.00453 -0.01425 0.01539 -0.00983 76 6PX -0.00056 0.01545 -0.00005 0.00850 -0.02298 77 6PY -0.00069 -0.01059 -0.02864 0.00356 -0.04695 78 6PZ -0.00153 0.01737 0.01592 -0.00336 0.04599 79 7D 0 -0.01061 -0.01274 0.03861 0.08910 -0.18679 80 7D+1 0.00206 -0.14863 0.04332 0.01701 0.01408 81 7D-1 0.00031 -0.01125 0.01053 0.02168 -0.18124 82 7D+2 0.01472 -0.10351 -0.02129 -0.08283 0.02982 83 7D-2 -0.00441 0.02217 0.06920 0.06884 0.07185 84 8D 0 -0.00482 -0.00338 0.01263 0.02984 -0.06307 85 8D+1 -0.00169 -0.04901 0.01526 0.00542 0.00632 86 8D-1 0.00036 -0.00342 0.00391 0.00741 -0.06063 87 8D+2 0.00455 -0.03419 -0.00634 -0.02817 0.01184 88 8D-2 -0.00199 0.00584 0.02247 0.02249 0.02415 89 5 Cu 1S -0.00493 -0.00076 -0.00318 -0.00374 0.00012 90 2S -0.04915 -0.00828 -0.00405 0.12250 -0.02872 91 3S -0.03692 0.04646 0.06638 -0.03675 0.09562 92 4PX 0.00078 -0.01298 -0.00092 -0.00393 -0.02967 93 4PY 0.00119 -0.00051 -0.01346 -0.00140 0.03061 94 4PZ 0.00164 -0.00213 -0.00105 0.00992 -0.03430 95 5PX -0.00131 0.01815 0.02254 -0.00308 0.02798 96 5PY 0.00055 0.01985 0.03828 -0.00214 0.05292 97 5PZ 0.00747 -0.00750 -0.00974 0.02883 -0.02173 98 6PX 0.00256 -0.01208 -0.01359 0.00388 -0.06964 99 6PY 0.00396 -0.01310 -0.02666 0.00986 -0.03030 100 6PZ -0.00315 -0.00681 -0.00818 0.02228 -0.01908 101 7D 0 -0.03316 -0.03797 0.00803 0.18233 -0.02704 102 7D+1 0.00430 -0.11395 0.06215 -0.01695 -0.29205 103 7D-1 -0.00314 0.05651 -0.06798 0.03660 0.10050 104 7D+2 -0.00189 -0.00286 -0.00779 0.00769 -0.06533 105 7D-2 0.00406 0.00017 0.02566 -0.02357 0.01725 106 8D 0 -0.00735 -0.01187 0.00381 0.06062 -0.00779 107 8D+1 0.00115 -0.03781 0.02064 -0.00644 -0.09824 108 8D-1 -0.00076 0.01910 -0.02241 0.01108 0.03324 109 8D+2 -0.00070 -0.00057 -0.00262 0.00217 -0.02075 110 8D-2 0.00158 -0.00015 0.00789 -0.00674 0.00443 111 6 Cu 1S 0.00347 0.00391 0.00077 0.00150 0.00817 112 2S 0.03196 -0.01435 0.12860 -0.08855 0.15817 113 3S 0.02850 -0.05327 -0.09550 0.03232 -0.03452 114 4PX 0.00124 -0.00909 0.00123 -0.00127 0.00134 115 4PY 0.00044 -0.00558 -0.00067 -0.00873 0.02274 116 4PZ 0.00163 0.00191 -0.00320 -0.00145 -0.00531 117 5PX 0.00311 0.02372 0.00442 0.00324 -0.00280 118 5PY -0.00817 0.01083 0.03729 -0.01086 0.01743 119 5PZ -0.00255 -0.00163 -0.01558 0.01979 -0.00947 120 6PX 0.00234 -0.01080 -0.02574 0.00911 -0.04526 121 6PY 0.00282 -0.00301 0.00727 -0.00949 0.01277 122 6PZ 0.00052 0.00056 -0.01938 0.00636 -0.01357 123 7D 0 -0.00578 -0.04698 0.05642 0.05954 -0.15573 124 7D+1 0.00584 0.02759 0.07080 -0.05678 0.06412 125 7D-1 -0.01253 0.03295 -0.15448 0.05957 -0.12610 126 7D+2 -0.01327 0.02832 -0.00496 0.07775 0.00895 127 7D-2 -0.01159 -0.00031 -0.03928 0.07614 0.13201 128 8D 0 -0.00373 -0.01622 0.01821 0.02099 -0.05413 129 8D+1 0.00094 0.00893 0.02273 -0.01848 0.01928 130 8D-1 -0.00199 0.01212 -0.05098 0.01990 -0.04351 131 8D+2 -0.00403 0.01022 -0.00113 0.02607 0.00104 132 8D-2 -0.00383 0.00036 -0.01055 0.02456 0.04881 133 7 Cu 1S -0.00183 0.00099 -0.00001 -0.00055 0.00627 134 2S -0.01621 -0.10148 -0.16493 0.05701 -0.19666 135 3S -0.01234 0.05931 0.08359 -0.03296 0.08905 136 4PX -0.00004 -0.00308 0.00526 -0.00017 0.01327 137 4PY -0.00008 0.00306 -0.00288 -0.00213 -0.00765 138 4PZ 0.00197 -0.00069 -0.00277 -0.00423 0.00651 139 5PX -0.00169 0.03186 0.01609 -0.00480 0.01721 140 5PY -0.00273 0.01512 0.04355 -0.00838 0.03188 141 5PZ -0.00784 -0.00489 -0.00859 0.02553 -0.01575 142 6PX 0.00116 0.00024 0.00942 -0.00154 0.00225 143 6PY 0.00382 0.01460 0.01638 -0.00861 0.03006 144 6PZ 0.00540 -0.00527 -0.00368 -0.00076 -0.00297 145 7D 0 0.01041 0.03853 0.05510 -0.06903 0.07462 146 7D+1 -0.00236 0.04621 0.04978 0.00561 0.12297 147 7D-1 -0.00196 0.04660 0.07995 -0.00781 0.00806 148 7D+2 0.00371 0.07637 0.02646 -0.01548 0.06036 149 7D-2 -0.00941 -0.06791 -0.14046 0.04765 -0.13134 150 8D 0 0.00400 0.01241 0.01738 -0.02343 0.02471 151 8D+1 -0.00178 0.01522 0.01603 0.00240 0.04230 152 8D-1 -0.00202 0.01524 0.02592 -0.00178 0.00057 153 8D+2 0.00097 0.02585 0.00781 -0.00501 0.02134 154 8D-2 -0.00263 -0.02147 -0.04562 0.01556 -0.04248 155 8 Cu 1S -0.00194 0.00065 0.00076 -0.00413 -0.00100 156 2S -0.02855 0.07271 0.12638 0.05900 0.11512 157 3S -0.01454 -0.05374 -0.09029 0.03046 -0.11117 158 4PX -0.00069 -0.00354 0.00311 0.00519 -0.00877 159 4PY -0.00080 0.00499 -0.00111 0.00921 0.03470 160 4PZ 0.00340 0.00197 0.00084 -0.00676 0.03901 161 5PX 0.00403 0.02100 0.01600 -0.00375 0.01532 162 5PY 0.00622 0.01483 0.03641 -0.00454 0.03121 163 5PZ -0.00628 0.00138 0.00334 0.02327 -0.00850 164 6PX -0.00194 -0.00403 0.00613 0.00724 -0.03032 165 6PY -0.00161 0.00686 0.00488 0.00728 0.01667 166 6PZ 0.00049 0.01798 0.03189 -0.00453 0.03667 167 7D 0 0.00920 0.02587 0.04671 -0.03469 -0.05246 168 7D+1 -0.00711 0.00209 0.08299 0.04194 -0.10229 169 7D-1 -0.01150 0.07773 0.10436 0.06546 -0.00918 170 7D+2 0.00727 -0.10645 0.01002 -0.03067 -0.16836 171 7D-2 -0.01119 0.00336 0.11248 0.03626 0.03280 172 8D 0 0.00445 0.00852 0.01523 -0.01203 -0.01926 173 8D+1 -0.00151 -0.00066 0.02657 0.01426 -0.03599 174 8D-1 -0.00209 0.02487 0.03237 0.02229 -0.00566 175 8D+2 0.00204 -0.03596 0.00363 -0.01070 -0.05792 176 8D-2 -0.00314 0.00117 0.03832 0.01301 0.01207 177 9 C 1S 0.00128 0.00645 -0.01520 -0.00582 -0.00281 178 2S -0.00467 -0.01119 0.02308 0.00997 -0.00044 179 3S 0.00106 -0.02190 0.05924 0.01172 0.03122 180 4PX -0.00079 0.00247 0.03335 -0.00675 -0.01881 181 4PY 0.00448 0.01792 -0.03078 -0.01469 -0.03084 182 4PZ -0.00528 -0.02700 0.02912 -0.00522 0.04870 183 5PX -0.00069 0.00143 0.00917 -0.00300 0.00226 184 5PY 0.00577 0.00843 0.00025 -0.00229 -0.00817 185 5PZ 0.00046 -0.00851 0.01430 0.00494 0.00969 186 10 O 1S -0.00002 -0.00431 0.00416 -0.00105 -0.02568 187 2S -0.00031 0.00830 -0.00939 0.00121 0.05020 188 3S 0.00164 0.00845 -0.01496 -0.00352 0.05000 189 4PX 0.00108 -0.00734 -0.03641 -0.00159 -0.15481 190 4PY -0.00648 -0.01907 0.03449 0.03396 -0.04719 191 4PZ 0.00405 0.01709 -0.01304 0.00177 -0.02398 192 5PX 0.00090 -0.00483 -0.02143 -0.00017 -0.07316 193 5PY -0.00472 -0.01210 0.01760 0.01556 -0.01559 194 5PZ 0.00273 0.00951 -0.01060 -0.00499 -0.00832 11 12 13 14 15 11 6PY 0.69994 12 6PZ -0.15560 0.36514 13 7D 0 -0.00792 -0.11776 1.49771 14 7D+1 -0.04217 -0.00575 0.00352 1.50217 15 7D-1 0.07575 -0.07098 0.00607 -0.00967 1.49296 16 7D+2 0.01724 0.02484 -0.00524 0.00281 -0.00341 17 7D-2 -0.11989 -0.02820 0.00849 0.00208 0.00314 18 8D 0 -0.00324 -0.04318 0.48032 0.00073 0.00187 19 8D+1 -0.01498 -0.00239 0.00074 0.48114 -0.00310 20 8D-1 0.02690 -0.02442 0.00167 -0.00334 0.47819 21 8D+2 0.00604 0.00916 -0.00169 0.00112 -0.00104 22 8D-2 -0.04292 -0.01031 0.00315 0.00114 0.00155 23 2 Cu 1S 0.02074 -0.00037 0.00065 0.00228 -0.00021 24 2S 0.02460 0.03645 -0.00281 0.02576 0.03416 25 3S 0.35893 -0.01667 -0.04522 0.02941 0.10530 26 4PX -0.03715 -0.03576 -0.00538 -0.00079 0.01134 27 4PY 0.00639 0.00052 0.00754 0.00843 -0.01175 28 4PZ 0.02150 -0.04331 0.01208 -0.00353 0.00574 29 5PX 0.03199 -0.03883 0.01338 0.00168 -0.06335 30 5PY 0.17154 -0.02121 -0.03737 -0.01118 0.06549 31 5PZ -0.00837 0.00422 -0.03934 0.01481 -0.01088 32 6PX -0.09581 0.01575 -0.02676 0.00937 0.00696 33 6PY -0.08565 0.03132 -0.01119 0.02542 -0.00965 34 6PZ 0.05847 -0.05372 0.02957 -0.01325 0.02423 35 7D 0 -0.05888 0.10265 -0.00185 -0.01145 0.02319 36 7D+1 -0.14144 -0.07682 -0.01149 0.00100 -0.01581 37 7D-1 -0.01140 0.06629 0.02320 -0.01990 0.01337 38 7D+2 0.08751 -0.13173 0.00521 -0.01729 0.00034 39 7D-2 0.04753 0.04202 0.00495 -0.00154 0.01858 40 8D 0 -0.02003 0.03372 -0.00148 -0.00121 0.00170 41 8D+1 -0.04561 -0.02695 -0.00100 0.00008 -0.00189 42 8D-1 -0.00452 0.02348 0.00310 -0.00247 -0.00031 43 8D+2 0.02938 -0.04248 0.00107 -0.00300 0.00166 44 8D-2 0.01354 0.01593 -0.00165 -0.00029 0.00353 45 3 Cu 1S 0.00746 0.00279 0.00147 0.00117 -0.00199 46 2S 0.21655 -0.03350 0.01024 -0.03285 -0.01975 47 3S -0.12768 0.13813 0.01169 -0.12065 -0.04241 48 4PX 0.03817 -0.03637 0.00228 -0.02260 0.00091 49 4PY 0.00090 0.02217 0.00209 0.00302 0.00889 50 4PZ -0.02135 -0.00011 0.01225 0.00461 0.00129 51 5PX 0.03891 -0.03039 -0.01434 0.08365 -0.00294 52 5PY 0.02814 -0.02877 -0.01344 -0.01368 -0.02172 53 5PZ -0.02103 0.00526 -0.03545 -0.02166 -0.00831 54 6PX 0.05159 -0.02815 0.01088 -0.00410 0.00364 55 6PY -0.05471 0.01444 -0.02211 0.02332 0.00660 56 6PZ -0.02259 -0.02475 0.00971 -0.00667 -0.00194 57 7D 0 -0.17831 0.14098 0.02261 -0.02555 0.00201 58 7D+1 -0.14864 -0.10367 -0.02896 -0.01356 0.00126 59 7D-1 -0.06061 0.06221 0.00190 -0.00232 -0.00181 60 7D+2 -0.12127 -0.06071 -0.01580 0.02807 0.00364 61 7D-2 0.12314 -0.05923 0.00021 -0.00085 -0.03544 62 8D 0 -0.06183 0.04751 0.00255 -0.00270 0.00005 63 8D+1 -0.05009 -0.03616 -0.00475 -0.00483 0.00079 64 8D-1 -0.02320 0.02098 0.00013 -0.00058 -0.00186 65 8D+2 -0.04390 -0.01883 -0.00043 0.00755 0.00237 66 8D-2 0.04655 -0.02003 0.00115 -0.00069 -0.00834 67 4 Cu 1S -0.00207 0.00766 -0.00029 -0.00103 0.00281 68 2S -0.05779 0.05378 -0.00146 0.02652 0.04423 69 3S 0.09819 0.01773 -0.02495 0.09864 0.09641 70 4PX 0.04575 0.01343 0.00084 -0.02103 0.00231 71 4PY 0.00132 -0.04093 -0.00080 0.00372 0.00684 72 4PZ -0.02118 -0.02462 0.01266 -0.00070 -0.00041 73 5PX 0.04745 -0.00793 -0.00570 0.07455 0.00902 74 5PY 0.06226 -0.03212 -0.00834 -0.02347 -0.02095 75 5PZ -0.02799 0.00982 -0.03721 0.00955 0.00557 76 6PX 0.01791 0.00769 -0.00950 -0.00340 0.01146 77 6PY -0.08529 0.00116 -0.02113 0.00990 0.02304 78 6PZ 0.02222 -0.05535 0.03201 0.01253 -0.00410 79 7D 0 0.10559 0.19445 0.00997 0.03166 -0.00249 80 7D+1 0.07706 0.18142 0.03316 -0.00189 -0.00101 81 7D-1 0.00170 -0.04351 -0.00087 -0.00296 -0.00526 82 7D+2 -0.00813 -0.05457 -0.01391 -0.02766 0.00743 83 7D-2 0.21721 0.13595 -0.00245 0.00601 0.02906 84 8D 0 0.03574 0.06445 -0.00010 0.00411 -0.00157 85 8D+1 0.02562 0.06157 0.00590 -0.00278 -0.00008 86 8D-1 0.00301 -0.01605 -0.00037 -0.00187 -0.00121 87 8D+2 -0.00131 -0.01902 -0.00119 -0.00694 0.00207 88 8D-2 0.07183 0.04603 -0.00256 0.00071 0.00543 89 5 Cu 1S -0.00155 -0.01468 -0.00001 -0.00132 -0.00200 90 2S -0.05832 -0.05997 0.06186 -0.01598 -0.01738 91 3S 0.11099 -0.20806 0.18837 -0.04268 -0.02210 92 4PX 0.04159 0.00416 -0.00204 -0.01551 -0.00076 93 4PY -0.00018 0.02743 0.00481 -0.00086 -0.01599 94 4PZ -0.03150 0.05852 0.02815 -0.00427 0.00266 95 5PX 0.04935 -0.02419 0.00493 0.04432 -0.01231 96 5PY 0.06164 -0.03263 -0.02241 -0.01215 0.03181 97 5PZ -0.02876 0.03124 -0.11065 0.01758 -0.00760 98 6PX -0.01536 0.02140 0.01467 -0.04681 -0.02350 99 6PY -0.09874 0.04468 0.02909 -0.02882 -0.06334 100 6PZ -0.02861 -0.00649 -0.00046 -0.00788 -0.00762 101 7D 0 0.03274 -0.08243 -0.03917 0.01118 -0.00512 102 7D+1 0.12645 -0.00432 0.00902 0.04884 0.00436 103 7D-1 -0.19518 0.01754 -0.00630 0.00446 0.05288 104 7D+2 0.02786 0.08210 -0.00236 -0.00507 -0.00206 105 7D-2 0.10619 -0.21511 0.00459 0.00001 -0.00645 106 8D 0 0.01195 -0.02995 -0.01060 0.00235 -0.00046 107 8D+1 0.04183 -0.00109 0.00105 0.00632 0.00323 108 8D-1 -0.06576 0.00587 -0.00132 0.00346 0.00978 109 8D+2 0.01046 0.02801 -0.00161 -0.00152 -0.00001 110 8D-2 0.03300 -0.07289 0.00314 -0.00104 -0.00096 111 6 Cu 1S -0.00139 0.00549 0.00058 -0.00246 0.00035 112 2S 0.13637 -0.04063 0.01800 -0.01181 -0.04718 113 3S -0.22476 0.12723 0.02467 -0.00093 -0.14312 114 4PX -0.04548 0.04271 -0.00183 0.00413 0.01334 115 4PY 0.02647 -0.02601 0.00923 0.01084 -0.01555 116 4PZ -0.05482 0.00829 0.00929 -0.00345 0.01208 117 5PX 0.02995 -0.01746 0.00604 -0.00526 -0.04681 118 5PY 0.04139 -0.03025 -0.03581 -0.03504 0.05677 119 5PZ -0.02783 0.00565 -0.02500 0.01030 -0.04932 120 6PX -0.03270 0.02117 -0.02735 0.00794 0.02517 121 6PY -0.01530 -0.01386 0.00073 0.00719 0.01084 122 6PZ -0.03390 -0.01920 0.00605 0.00341 0.00026 123 7D 0 0.04890 0.11688 0.03159 0.00540 -0.00941 124 7D+1 -0.05733 0.05796 0.00772 0.00226 0.01056 125 7D-1 -0.08926 -0.06036 -0.01120 0.01265 -0.02465 126 7D+2 -0.02457 0.11070 0.01916 0.02684 -0.00497 127 7D-2 0.16090 0.04576 0.01567 -0.02313 -0.02616 128 8D 0 0.01464 0.04036 0.00378 -0.00003 -0.00047 129 8D+1 -0.02199 0.01978 0.00117 -0.00097 0.00172 130 8D-1 -0.02877 -0.02183 -0.00177 0.00269 -0.00676 131 8D+2 -0.00818 0.03715 0.00185 0.00563 -0.00243 132 8D-2 0.05766 0.01458 0.00164 -0.00523 -0.00811 133 7 Cu 1S 0.01005 -0.00325 -0.00007 0.00002 -0.00007 134 2S -0.26353 0.11932 -0.02836 -0.02040 -0.03269 135 3S 0.15473 -0.05713 -0.06488 -0.04643 -0.06005 136 4PX -0.01302 0.00756 0.00454 0.00024 0.01156 137 4PY 0.00982 0.00271 0.00703 0.01141 0.01017 138 4PZ 0.00803 0.01977 -0.00916 0.00500 0.00872 139 5PX 0.03483 -0.01715 -0.02129 -0.00136 -0.04492 140 5PY 0.04039 -0.01899 -0.03744 -0.04472 -0.03868 141 5PZ -0.01998 -0.00223 0.02031 -0.00749 -0.01819 142 6PX -0.00160 0.00002 -0.00531 -0.00421 -0.00945 143 6PY 0.05033 -0.02096 0.00133 -0.00924 -0.00581 144 6PZ -0.00535 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0.00317 0.00051 0.00055 -0.00069 46 2S 0.05927 0.02741 0.00263 -0.01217 -0.00637 47 3S 0.16157 0.06703 0.00279 -0.04154 -0.01422 48 4PX 0.01211 -0.00001 0.00169 -0.00343 0.00033 49 4PY 0.00013 -0.01558 0.00008 0.00055 0.00353 50 4PZ -0.01481 0.00103 0.00315 -0.00057 0.00133 51 5PX -0.06386 -0.00416 -0.00454 0.02714 -0.00063 52 5PY -0.00769 0.03825 -0.00428 -0.00412 -0.00690 53 5PZ 0.06126 -0.00423 -0.01129 -0.00717 -0.00274 54 6PX 0.00509 -0.00600 0.00374 -0.00184 0.00157 55 6PY -0.06533 -0.00735 -0.00755 0.00781 0.00204 56 6PZ -0.00954 0.00847 0.00370 -0.00232 -0.00037 57 7D 0 -0.02015 -0.00502 0.00262 -0.00306 0.00066 58 7D+1 0.02325 -0.00194 -0.00368 -0.00290 0.00010 59 7D-1 0.00085 -0.03568 0.00028 -0.00136 -0.00279 60 7D+2 -0.01019 -0.00485 -0.00198 0.00487 0.00180 61 7D-2 -0.00254 0.04013 0.00140 0.00035 -0.00792 62 8D 0 -0.00309 -0.00266 -0.00074 0.00089 0.00001 63 8D+1 0.00413 0.00018 0.00040 -0.00103 0.00015 64 8D-1 -0.00122 -0.00804 -0.00007 -0.00039 -0.00138 65 8D+2 -0.00386 -0.00257 0.00093 0.00100 0.00098 66 8D-2 0.00171 0.00790 0.00083 -0.00003 -0.00150 67 4 Cu 1S 0.00114 0.00063 -0.00027 -0.00039 0.00078 68 2S 0.06428 -0.00783 -0.00170 0.00984 0.01303 69 3S 0.16464 -0.03650 -0.00946 0.03466 0.03137 70 4PX -0.01442 0.00335 -0.00121 -0.00307 -0.00031 71 4PY 0.00550 0.01365 -0.00015 0.00046 0.00251 72 4PZ -0.01504 0.00191 0.00365 0.00153 -0.00127 73 5PX 0.06224 -0.01131 -0.00213 0.02429 0.00318 74 5PY -0.01642 -0.02114 -0.00273 -0.00733 -0.00679 75 5PZ 0.05704 -0.02332 -0.01179 0.00329 0.00195 76 6PX 0.01462 0.00017 -0.00339 -0.00168 0.00411 77 6PY 0.03939 0.06109 -0.00728 0.00314 0.00812 78 6PZ -0.02934 -0.02303 0.01164 0.00441 -0.00146 79 7D 0 -0.01839 -0.00091 0.00086 0.00461 -0.00090 80 7D+1 -0.02678 0.00377 0.00519 -0.00001 -0.00129 81 7D-1 0.00475 0.02608 0.00003 -0.00154 -0.00182 82 7D+2 -0.01800 0.00828 -0.00248 -0.00519 0.00005 83 7D-2 0.01100 0.03805 -0.00054 0.00085 0.00574 84 8D 0 -0.00309 -0.00172 -0.00078 -0.00058 -0.00053 85 8D+1 -0.00592 -0.00089 0.00004 -0.00065 -0.00034 86 8D-1 -0.00027 0.00537 -0.00001 -0.00078 -0.00044 87 8D+2 -0.00523 0.00190 0.00030 -0.00096 -0.00017 88 8D-2 0.00443 0.00677 -0.00074 -0.00011 0.00048 89 5 Cu 1S 0.00090 -0.00205 -0.00009 -0.00054 -0.00073 90 2S 0.02495 -0.04242 0.02142 -0.00554 -0.00527 91 3S 0.03914 -0.09856 0.06511 -0.01444 -0.00730 92 4PX 0.00105 -0.00095 -0.00038 -0.00513 -0.00071 93 4PY 0.00113 0.00057 0.00120 -0.00069 -0.00576 94 4PZ -0.00004 -0.00027 0.00339 -0.00086 0.00003 95 5PX -0.00535 0.00698 0.00178 0.01390 -0.00402 96 5PY -0.00484 0.00796 -0.00693 -0.00395 0.00996 97 5PZ -0.00628 0.01895 -0.03635 0.00588 -0.00222 98 6PX 0.00477 0.00244 0.00483 -0.01657 -0.00812 99 6PY 0.00237 0.00495 0.00984 -0.00985 -0.02221 100 6PZ -0.00225 0.01214 0.00035 -0.00273 -0.00254 101 7D 0 0.00066 0.00007 -0.00701 0.00216 0.00004 102 7D+1 -0.00711 0.00214 0.00176 0.00749 0.00120 103 7D-1 -0.00287 -0.00251 -0.00046 0.00115 0.00917 104 7D+2 -0.02022 -0.00131 -0.00156 -0.00127 0.00009 105 7D-2 -0.00153 -0.01839 0.00269 -0.00058 -0.00111 106 8D 0 0.00070 -0.00085 -0.00146 0.00028 0.00044 107 8D+1 -0.00153 0.00028 -0.00005 -0.00073 0.00093 108 8D-1 -0.00072 -0.00039 0.00009 0.00099 0.00047 109 8D+2 -0.00375 0.00001 -0.00079 -0.00036 0.00027 110 8D-2 0.00012 -0.00390 0.00142 -0.00054 0.00001 111 6 Cu 1S -0.00233 0.00046 0.00013 -0.00084 0.00028 112 2S -0.05711 -0.02106 0.00527 -0.00270 -0.01654 113 3S -0.13953 -0.06510 0.00781 0.00022 -0.04849 114 4PX 0.01148 -0.00809 -0.00058 0.00228 0.00298 115 4PY -0.00240 -0.00817 0.00281 0.00231 -0.00159 116 4PZ 0.01060 0.01005 0.00296 0.00088 0.00151 117 5PX -0.03822 0.01888 0.00187 -0.00198 -0.01485 118 5PY 0.02444 0.03975 -0.01157 -0.01109 0.01870 119 5PZ -0.04011 -0.04376 -0.00792 0.00327 -0.01612 120 6PX 0.04591 0.03003 -0.00963 0.00243 0.00882 121 6PY 0.02417 0.01545 0.00041 0.00294 0.00336 122 6PZ 0.00615 0.01254 0.00233 0.00111 0.00036 123 7D 0 0.02495 0.01450 0.00399 0.00107 -0.00124 124 7D+1 0.02849 -0.02068 0.00115 -0.00151 0.00026 125 7D-1 -0.00243 -0.02025 -0.00124 0.00068 -0.00501 126 7D+2 0.00382 -0.01651 0.00261 0.00502 -0.00076 127 7D-2 -0.02137 0.01601 0.00240 -0.00517 -0.00560 128 8D 0 0.00625 0.00121 -0.00087 -0.00025 0.00044 129 8D+1 0.00681 -0.00332 -0.00009 -0.00110 -0.00051 130 8D-1 -0.00079 -0.00369 0.00024 -0.00033 -0.00116 131 8D+2 -0.00106 -0.00231 -0.00064 0.00055 -0.00047 132 8D-2 -0.00573 0.00212 -0.00036 -0.00088 -0.00168 133 7 Cu 1S -0.00009 0.00016 0.00006 0.00006 0.00014 134 2S -0.02046 0.05590 -0.01014 -0.00735 -0.01114 135 3S -0.05981 0.11408 -0.02174 -0.01579 -0.01960 136 4PX 0.01661 -0.00536 0.00064 -0.00061 0.00262 137 4PY -0.00200 -0.01808 0.00073 0.00257 0.00174 138 4PZ -0.00530 0.01160 -0.00245 0.00197 0.00348 139 5PX -0.04780 0.03693 -0.00693 -0.00073 -0.01457 140 5PY -0.01078 0.07074 -0.01229 -0.01459 -0.01264 141 5PZ 0.02088 -0.04576 0.00677 -0.00235 -0.00570 142 6PX -0.02729 -0.00131 -0.00153 -0.00145 -0.00304 143 6PY 0.01203 0.01163 0.00050 -0.00288 -0.00179 144 6PZ 0.00462 -0.01128 0.00646 -0.00390 -0.00417 145 7D 0 -0.00150 -0.00248 -0.00353 -0.00102 -0.00219 146 7D+1 -0.03169 0.00332 -0.00276 -0.00051 0.00200 147 7D-1 0.00627 0.02620 -0.00522 0.00296 0.00236 148 7D+2 0.03877 0.02438 0.00113 -0.00352 -0.00072 149 7D-2 0.02380 -0.01185 -0.00123 0.00207 0.00475 150 8D 0 -0.00166 0.00123 -0.00143 0.00078 0.00091 151 8D+1 -0.00905 -0.00094 -0.00036 -0.00054 -0.00035 152 8D-1 0.00259 0.00618 -0.00095 0.00018 -0.00036 153 8D+2 0.00639 0.00575 0.00053 0.00020 -0.00100 154 8D-2 0.00437 -0.00419 -0.00026 0.00093 0.00074 155 8 Cu 1S -0.00007 -0.00004 -0.00106 -0.00009 -0.00037 156 2S -0.01880 0.03198 -0.01349 0.01086 0.01558 157 3S -0.06298 0.09456 -0.02924 0.02864 0.04282 158 4PX -0.01010 -0.00234 0.00084 -0.00190 0.00333 159 4PY 0.00096 0.00867 0.00158 0.00334 0.00185 160 4PZ -0.00985 0.01671 -0.00465 0.00019 0.00042 161 5PX 0.03023 0.00497 -0.00100 0.00094 -0.01716 162 5PY 0.00222 -0.02739 -0.00225 -0.01868 -0.01929 163 5PZ 0.03495 -0.05572 0.01041 -0.00665 -0.01244 164 6PX -0.00421 -0.01146 0.00441 -0.00742 -0.00293 165 6PY 0.01244 -0.00192 0.00746 -0.00204 -0.00695 166 6PZ -0.00636 0.00704 -0.01068 0.01066 0.01367 167 7D 0 0.01382 -0.02101 0.00333 0.00133 0.00312 168 7D+1 0.03489 0.00161 0.00314 -0.00257 -0.00073 169 7D-1 -0.00223 -0.03114 0.00561 -0.00098 -0.00380 170 7D+2 0.01585 0.01383 0.00235 0.00533 -0.00105 171 7D-2 0.01415 0.00413 -0.00402 0.00060 -0.00483 172 8D 0 0.00202 -0.00232 -0.00035 -0.00041 -0.00009 173 8D+1 0.00822 -0.00165 0.00062 -0.00165 0.00027 174 8D-1 0.00084 -0.00875 0.00123 0.00026 -0.00141 175 8D+2 0.00086 0.00203 0.00009 -0.00007 -0.00003 176 8D-2 0.00202 0.00039 -0.00026 -0.00019 -0.00025 177 9 C 1S -0.00265 -0.00248 -0.00103 0.00011 0.00139 178 2S 0.01089 0.01090 0.00229 -0.00061 -0.00392 179 3S -0.01289 -0.02123 -0.00274 -0.00504 0.00524 180 4PX 0.01260 -0.00765 -0.00228 -0.00554 0.00034 181 4PY 0.01039 0.02391 0.00703 0.00786 -0.00558 182 4PZ 0.00244 -0.00437 -0.00284 -0.00517 0.00017 183 5PX 0.00936 0.00136 -0.00024 -0.00279 -0.00057 184 5PY -0.01150 -0.00896 0.00144 0.00327 0.00272 185 5PZ -0.00045 -0.00082 -0.00078 -0.00415 0.00133 186 10 O 1S 0.00026 0.00068 0.00035 0.00012 -0.00020 187 2S -0.00065 -0.00167 -0.00093 0.00010 0.00022 188 3S -0.00025 -0.00146 -0.00103 -0.00137 0.00058 189 4PX -0.01772 0.00399 0.00164 0.00488 0.00043 190 4PY -0.00352 -0.01334 -0.00524 -0.00584 0.00192 191 4PZ -0.00143 -0.00046 0.00218 0.00483 -0.00146 192 5PX -0.00925 0.00369 0.00159 0.00331 0.00011 193 5PY -0.00018 -0.01001 -0.00378 -0.00449 0.00116 194 5PZ -0.00039 0.00104 0.00143 0.00304 -0.00108 21 22 23 24 25 21 8D+2 0.15298 22 8D-2 -0.00037 0.15277 23 2 Cu 1S -0.00058 0.00024 2.00495 24 2S -0.01280 -0.01658 0.01413 0.33163 25 3S -0.04011 -0.05975 0.01677 0.10185 0.41798 26 4PX -0.00582 -0.00069 0.00165 -0.00224 -0.03381 27 4PY -0.00045 0.00477 -0.00377 -0.02146 0.02538 28 4PZ 0.00168 0.00233 -0.00031 0.00231 0.02581 29 5PX 0.02140 0.01879 -0.00687 -0.00299 -0.01422 30 5PY -0.01964 -0.03591 0.01239 0.06354 0.18335 31 5PZ -0.00630 -0.01948 0.00345 -0.00671 0.00829 32 6PX -0.02609 0.00716 0.00029 0.00420 -0.01854 33 6PY -0.01334 0.00363 -0.00250 -0.01096 -0.01314 34 6PZ 0.01116 0.00020 0.00159 -0.00404 0.00953 35 7D 0 0.00017 -0.00016 -0.00069 0.04795 0.20606 36 7D+1 -0.00378 0.00032 -0.00240 0.02444 0.13966 37 7D-1 0.00199 0.00523 0.00395 0.00751 -0.01350 38 7D+2 0.00249 -0.00626 -0.00247 0.03341 0.16311 39 7D-2 -0.00580 -0.00370 -0.00126 0.02527 0.03553 40 8D 0 -0.00022 -0.00080 0.00080 0.00986 0.06603 41 8D+1 -0.00021 0.00074 -0.00073 0.00341 0.04156 42 8D-1 0.00115 0.00070 0.00097 0.00428 -0.00507 43 8D+2 -0.00106 -0.00078 0.00050 0.00624 0.05628 44 8D-2 -0.00121 -0.00198 0.00019 0.00804 0.01311 45 3 Cu 1S 0.00030 0.00114 -0.00193 -0.00254 0.00053 46 2S 0.01978 0.00916 0.00108 0.22625 0.12794 47 3S 0.05358 0.02261 -0.00063 0.11704 -0.11665 48 4PX 0.00159 0.00082 0.00039 0.01070 0.03165 49 4PY -0.00052 -0.00623 0.00241 0.02224 0.00993 50 4PZ -0.00323 0.00041 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0.00709 -0.01244 0.00026 -0.04349 -0.02887 91 3S 0.01231 -0.03175 -0.00113 -0.03116 0.02333 92 4PX -0.00003 -0.00052 0.00030 0.00079 0.01004 93 4PY 0.00080 0.00020 -0.00028 0.01018 -0.00484 94 4PZ 0.00041 -0.00126 -0.00278 -0.00121 -0.00239 95 5PX -0.00170 0.00228 0.00023 -0.00289 0.01717 96 5PY -0.00149 0.00269 -0.00108 -0.02669 0.01397 97 5PZ -0.00214 0.00625 0.00028 -0.01615 -0.01318 98 6PX 0.00129 0.00079 -0.00016 0.01362 -0.00223 99 6PY 0.00081 0.00191 -0.00340 -0.01082 -0.06332 100 6PZ -0.00092 0.00430 -0.00062 -0.01155 -0.02687 101 7D 0 -0.00054 0.00147 -0.00209 -0.01622 -0.02244 102 7D+1 -0.00145 0.00060 0.00148 0.00500 0.09798 103 7D-1 -0.00079 -0.00026 -0.00318 -0.02378 -0.13324 104 7D+2 -0.00388 0.00026 -0.00070 -0.00396 0.05198 105 7D-2 0.00044 -0.00455 0.00230 0.00468 -0.02199 106 8D 0 -0.00004 0.00023 -0.00078 -0.00620 -0.00748 107 8D+1 -0.00019 0.00004 0.00042 0.00151 0.03198 108 8D-1 -0.00017 0.00002 -0.00091 -0.00749 -0.04480 109 8D+2 -0.00027 0.00024 -0.00030 -0.00113 0.01690 110 8D-2 0.00036 -0.00077 0.00067 0.00081 -0.00896 111 6 Cu 1S -0.00060 0.00033 0.00098 0.00065 0.00078 112 2S -0.01824 -0.00704 0.00051 -0.06566 0.05132 113 3S -0.04657 -0.02148 -0.00259 -0.00517 -0.06245 114 4PX 0.00399 -0.00337 0.00013 -0.00734 -0.00051 115 4PY 0.00009 -0.00148 -0.00126 0.00123 -0.01470 116 4PZ 0.00229 0.00240 0.00135 0.00496 -0.01908 117 5PX -0.01216 0.00635 0.00065 0.02354 0.02015 118 5PY 0.00845 0.01301 -0.00169 -0.02581 0.00094 119 5PZ -0.01329 -0.01402 -0.00016 0.00313 -0.00260 120 6PX 0.01565 0.01039 -0.00240 0.00447 -0.02809 121 6PY 0.00823 0.00527 -0.00158 -0.01774 -0.02865 122 6PZ 0.00203 0.00460 -0.00065 0.00427 -0.01991 123 7D 0 0.00515 0.00181 -0.00031 0.01102 0.14658 124 7D+1 0.00624 -0.00329 0.00105 -0.00115 -0.01546 125 7D-1 -0.00052 -0.00413 -0.00084 0.00888 -0.05123 126 7D+2 -0.00192 -0.00190 0.00205 0.00812 0.03853 127 7D-2 -0.00414 0.00230 0.00256 0.02921 0.05764 128 8D 0 0.00103 -0.00058 -0.00039 0.00341 0.04956 129 8D+1 0.00120 0.00011 0.00044 -0.00104 -0.00636 130 8D-1 -0.00018 -0.00036 -0.00036 0.00346 -0.01667 131 8D+2 -0.00142 0.00047 0.00060 0.00331 0.01294 132 8D-2 -0.00088 -0.00031 0.00061 0.00773 0.02062 133 7 Cu 1S 0.00004 -0.00022 -0.00034 -0.00178 -0.00576 134 2S -0.00764 0.01927 0.00106 0.10219 -0.07470 135 3S -0.02000 0.03753 0.00323 0.06183 0.05663 136 4PX 0.00472 0.00036 -0.00129 -0.01687 -0.02375 137 4PY -0.00189 -0.00309 -0.00060 -0.00031 0.00104 138 4PZ -0.00137 0.00262 0.00062 0.00993 0.01382 139 5PX -0.01545 0.01223 -0.00202 0.03811 0.01242 140 5PY -0.00366 0.02317 0.00023 -0.01632 0.00680 141 5PZ 0.00667 -0.01486 0.00115 -0.02343 -0.00777 142 6PX -0.00895 -0.00064 0.00080 -0.00288 0.00138 143 6PY 0.00393 0.00363 0.00002 0.01143 0.01505 144 6PZ 0.00135 -0.00362 -0.00031 -0.00450 -0.00427 145 7D 0 -0.00066 0.00034 0.00070 -0.00286 0.01822 146 7D+1 -0.00669 -0.00028 0.00007 -0.01646 -0.06323 147 7D-1 0.00186 0.00445 0.00120 0.01102 0.04681 148 7D+2 0.00410 0.00352 0.00115 0.01209 0.10924 149 7D-2 0.00323 -0.00288 -0.00217 -0.01826 -0.08351 150 8D 0 -0.00061 0.00080 0.00040 -0.00113 0.00550 151 8D+1 -0.00175 -0.00078 0.00084 -0.00727 -0.02229 152 8D-1 0.00079 0.00063 0.00043 0.00412 0.01560 153 8D+2 -0.00080 0.00039 -0.00022 0.00563 0.03692 154 8D-2 -0.00011 -0.00103 -0.00081 -0.00677 -0.02781 155 8 Cu 1S 0.00005 -0.00008 0.00091 0.00060 0.00126 156 2S -0.00657 0.01135 -0.00003 -0.06735 0.04615 157 3S -0.02147 0.03264 -0.00209 -0.00858 -0.06695 158 4PX -0.00203 -0.00187 -0.00106 -0.00784 0.01592 159 4PY 0.00106 0.00045 -0.00115 0.00123 -0.01674 160 4PZ -0.00228 0.00384 -0.00078 0.00408 0.00937 161 5PX 0.00992 0.00135 0.00041 0.00888 0.01267 162 5PY 0.00096 -0.00916 -0.00160 -0.02431 0.00211 163 5PZ 0.01120 -0.01806 -0.00053 -0.02254 -0.01721 164 6PX -0.00155 -0.00376 0.00042 -0.00402 0.00079 165 6PY 0.00413 -0.00042 -0.00194 -0.01682 -0.02926 166 6PZ -0.00215 0.00242 0.00180 -0.00149 0.03659 167 7D 0 0.00213 -0.00220 0.00208 0.00172 -0.00428 168 7D+1 0.00739 0.00034 -0.00063 0.00328 0.08562 169 7D-1 -0.00092 -0.00615 -0.00211 -0.03085 -0.03337 170 7D+2 0.00028 0.00150 0.00084 0.01212 0.13008 171 7D-2 0.00168 0.00086 0.00178 0.00622 0.06823 172 8D 0 -0.00014 0.00081 0.00076 0.00063 -0.00240 173 8D+1 0.00136 -0.00057 -0.00035 0.00031 0.02844 174 8D-1 0.00018 -0.00150 -0.00048 -0.00888 -0.01250 175 8D+2 -0.00136 -0.00035 0.00004 0.00465 0.04440 176 8D-2 -0.00033 -0.00002 0.00054 0.00064 0.02298 177 9 C 1S -0.00171 -0.00260 0.00403 -0.02767 0.06932 178 2S 0.00484 0.00653 -0.00891 0.05653 -0.16273 179 3S -0.00307 -0.00438 0.00212 0.05171 -0.11883 180 4PX 0.00380 -0.00271 0.00298 -0.04681 0.05126 181 4PY 0.00378 0.00856 -0.00569 0.13596 -0.05016 182 4PZ 0.00113 -0.00066 -0.00022 0.01398 -0.00034 183 5PX 0.00292 0.00045 -0.00232 -0.02407 0.00155 184 5PY -0.00376 -0.00275 0.00549 0.04289 0.01073 185 5PZ -0.00006 0.00014 -0.00140 -0.01900 -0.01478 186 10 O 1S 0.00034 0.00033 -0.00018 0.00547 -0.00231 187 2S -0.00080 -0.00093 0.00077 -0.01521 0.01131 188 3S -0.00086 -0.00124 -0.00037 -0.01377 0.04584 189 4PX -0.00474 0.00112 0.00604 0.00923 0.00363 190 4PY -0.00105 -0.00393 -0.00996 -0.05728 -0.10970 191 4PZ -0.00013 0.00067 0.00321 -0.01670 -0.02653 192 5PX -0.00247 0.00114 0.00382 0.01317 -0.00194 193 5PY -0.00006 -0.00328 -0.00673 -0.03712 -0.03806 194 5PZ -0.00007 0.00050 0.00193 0.00850 0.01065 26 27 28 29 30 26 4PX 1.99338 27 4PY -0.00178 2.00032 28 4PZ -0.00059 -0.00052 1.99141 29 5PX 0.04020 -0.00139 -0.00077 0.05786 30 5PY -0.00479 0.02710 0.00430 -0.00416 0.13900 31 5PZ -0.00155 0.00408 0.04070 -0.02005 -0.00889 32 6PX -0.01390 -0.00472 0.00250 -0.00267 -0.01020 33 6PY -0.00516 -0.00565 0.00607 -0.00879 0.00944 34 6PZ 0.00297 0.00157 -0.01155 0.00198 0.00848 35 7D 0 -0.00101 0.00010 0.00027 0.01262 0.02003 36 7D+1 0.00468 -0.00347 -0.00278 -0.04849 0.03297 37 7D-1 -0.00158 0.00662 0.00318 0.02389 -0.05723 38 7D+2 -0.00755 -0.00203 0.00067 0.05801 0.04761 39 7D-2 0.00093 0.00571 -0.00108 -0.05276 -0.02713 40 8D 0 0.00058 -0.00062 0.00044 0.00402 0.00701 41 8D+1 0.00298 -0.00102 -0.00167 -0.01471 0.00954 42 8D-1 -0.00011 0.00287 0.00218 0.00809 -0.01719 43 8D+2 -0.00222 -0.00139 0.00025 0.01843 0.01590 44 8D-2 0.00140 0.00050 0.00005 -0.01795 -0.00737 45 3 Cu 1S -0.00169 -0.00264 0.00100 -0.00182 0.00283 46 2S -0.01123 -0.03660 0.00889 0.03195 0.11525 47 3S -0.01330 -0.02193 0.00794 -0.03197 -0.06205 48 4PX 0.00033 -0.00073 -0.00006 -0.00198 0.01717 49 4PY 0.00212 0.00227 -0.00092 0.00644 -0.01969 50 4PZ -0.00017 0.00034 -0.00007 -0.00294 -0.00713 51 5PX -0.00393 0.00049 -0.00057 0.00799 0.01116 52 5PY -0.00088 0.00529 0.00029 0.01836 0.01675 53 5PZ -0.00035 -0.00013 -0.00418 -0.00467 -0.00609 54 6PX 0.01115 0.00340 0.00219 0.00520 0.01666 55 6PY -0.00103 -0.00351 0.00106 -0.00097 0.01302 56 6PZ 0.00204 -0.00148 0.01287 -0.00158 -0.00843 57 7D 0 0.00764 0.01281 -0.01032 -0.04119 -0.08229 58 7D+1 -0.00206 0.00747 0.00631 -0.01011 -0.02675 59 7D-1 0.00895 0.01599 0.01399 -0.02620 -0.07736 60 7D+2 0.02366 0.01350 -0.01022 -0.09136 -0.10324 61 7D-2 0.00126 -0.02666 0.00837 -0.03895 0.14479 62 8D 0 0.00134 0.00158 -0.00271 -0.01386 -0.02896 63 8D+1 -0.00152 0.00120 0.00241 -0.00325 -0.00985 64 8D-1 0.00131 0.00343 0.00588 -0.00853 -0.02710 65 8D+2 0.00672 0.00141 -0.00280 -0.03115 -0.03562 66 8D-2 0.00375 -0.00544 0.00123 -0.01301 0.05082 67 4 Cu 1S -0.00199 0.00245 0.00087 0.00061 -0.00237 68 2S 0.00839 0.00832 0.00063 -0.02964 -0.01704 69 3S -0.01276 0.00046 -0.01158 0.01420 0.01989 70 4PX -0.00065 0.00113 -0.00019 -0.00221 -0.00082 71 4PY 0.00137 -0.00040 -0.00065 -0.00254 0.00357 72 4PZ -0.00097 -0.00018 0.00081 0.00234 0.00491 73 5PX -0.00318 -0.00206 -0.00019 0.00694 0.01660 74 5PY -0.00081 -0.00048 0.00365 0.01234 0.01017 75 5PZ 0.00039 0.00050 -0.00306 -0.00485 -0.00270 76 6PX -0.00156 -0.00125 -0.00133 -0.00051 0.00838 77 6PY 0.00886 0.00084 -0.00334 0.00054 -0.02428 78 6PZ 0.00121 0.00006 0.00732 0.00506 0.00814 79 7D 0 -0.00292 -0.00032 0.00103 -0.01708 0.01729 80 7D+1 -0.00071 0.00069 0.00105 -0.00328 0.01146 81 7D-1 0.00217 0.00061 -0.00019 -0.02306 0.01207 82 7D+2 0.00256 0.00053 -0.00051 -0.00381 -0.01756 83 7D-2 -0.00196 0.00276 -0.00016 -0.03101 0.02197 84 8D 0 -0.00120 -0.00012 0.00033 -0.00534 0.00549 85 8D+1 -0.00049 0.00038 0.00024 -0.00096 0.00415 86 8D-1 0.00066 0.00009 -0.00006 -0.00790 0.00491 87 8D+2 0.00094 0.00044 -0.00027 -0.00114 -0.00587 88 8D-2 -0.00016 0.00078 0.00000 -0.01069 0.00675 89 5 Cu 1S -0.00173 0.00247 0.00153 0.00114 -0.00188 90 2S 0.00315 0.00724 -0.00853 -0.02098 -0.00688 91 3S 0.00315 -0.00080 0.01223 0.01988 0.02517 92 4PX 0.00102 0.00076 0.00006 -0.00428 -0.00297 93 4PY 0.00143 -0.00031 -0.00047 -0.00264 0.00079 94 4PZ 0.00076 -0.00087 -0.00081 0.00204 -0.00378 95 5PX -0.00341 -0.00167 -0.00030 0.01012 0.01231 96 5PY -0.00412 -0.00061 -0.00213 0.01236 0.01237 97 5PZ -0.00033 0.00141 -0.00286 -0.00173 -0.01231 98 6PX 0.00476 0.00012 0.00609 -0.00397 -0.00803 99 6PY 0.00543 0.00118 -0.00531 -0.00104 -0.03201 100 6PZ 0.00266 0.00096 0.00063 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0.00658 0.00012 96 5PY -0.00466 -0.01102 -0.00930 0.00746 0.00591 97 5PZ 0.00380 0.00989 0.00177 -0.00863 0.00481 98 6PX 0.00224 0.00019 -0.00452 0.00043 -0.00044 99 6PY -0.00166 0.00188 0.00573 -0.00560 0.03294 100 6PZ 0.00141 0.00559 0.00071 0.00033 -0.00604 101 7D 0 0.00054 -0.01165 -0.02690 0.01823 0.00062 102 7D+1 0.00856 -0.00817 -0.02065 0.01369 0.00158 103 7D-1 -0.02138 -0.01132 -0.00303 0.00311 -0.00408 104 7D+2 0.00663 -0.05455 -0.02953 0.02793 0.00184 105 7D-2 -0.00337 -0.00043 -0.02657 0.03554 0.00380 106 8D 0 0.00017 -0.00422 -0.00922 0.00652 -0.00081 107 8D+1 0.00261 -0.00295 -0.00702 0.00469 0.00051 108 8D-1 -0.00727 -0.00371 -0.00087 0.00097 -0.00231 109 8D+2 0.00195 -0.01966 -0.01064 0.00995 0.00040 110 8D-2 -0.00119 -0.00002 -0.00878 0.01217 0.00114 111 6 Cu 1S -0.00099 0.00117 0.00072 -0.00255 0.00099 112 2S -0.00678 -0.02257 -0.00714 0.00377 0.01225 113 3S 0.00729 0.03493 0.04817 -0.03475 0.09445 114 4PX 0.00037 0.01195 0.00542 -0.00919 0.00041 115 4PY 0.00130 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-0.02865 -0.00447 135 3S -0.00588 -0.00030 -0.01428 0.00280 -0.05641 136 4PX -0.00835 0.00312 -0.00898 0.00102 -0.00224 137 4PY -0.00321 0.00482 0.01330 -0.00240 0.00076 138 4PZ -0.00081 0.00141 0.00516 0.00528 -0.00398 139 5PX -0.00814 0.00133 -0.00052 0.00085 0.00204 140 5PY -0.00110 -0.00516 -0.00387 0.00353 -0.00303 141 5PZ 0.00694 0.00031 0.00083 0.00101 0.03104 142 6PX -0.00206 0.01347 0.01046 -0.00816 0.00445 143 6PY 0.00148 -0.01667 -0.01535 0.00966 -0.00685 144 6PZ 0.00201 -0.00398 -0.00788 -0.00042 0.02617 145 7D 0 -0.03261 0.02515 0.02233 -0.01880 0.01097 146 7D+1 -0.03006 0.02453 0.03734 -0.00797 -0.00975 147 7D-1 0.00763 -0.03725 -0.02439 0.05119 -0.00023 148 7D+2 0.05887 0.03343 0.00723 -0.01364 -0.01012 149 7D-2 -0.02174 0.08854 0.03794 -0.03655 0.00114 150 8D 0 -0.01061 0.00926 0.00797 -0.00629 -0.00141 151 8D+1 -0.00959 0.00829 0.01282 -0.00310 0.00160 152 8D-1 0.00276 -0.01256 -0.00840 0.01743 -0.00060 153 8D+2 0.01929 0.01224 0.00324 -0.00538 0.00023 154 8D-2 -0.00725 0.03001 0.01303 -0.01229 0.00006 155 8 Cu 1S 0.00098 0.00283 0.00093 0.00022 -0.00053 156 2S 0.00635 -0.01266 -0.00815 0.02197 -0.00533 157 3S 0.01338 0.04501 0.04008 -0.00988 -0.04099 158 4PX 0.00080 -0.00075 -0.00085 -0.00200 0.00008 159 4PY -0.00215 -0.00519 -0.00601 -0.00110 -0.00020 160 4PZ -0.00543 -0.01690 -0.00719 0.00498 0.00111 161 5PX -0.00636 -0.01091 -0.00704 0.00526 0.00497 162 5PY -0.00555 -0.00857 -0.00813 0.00185 0.01094 163 5PZ 0.00837 0.00466 -0.00115 0.00094 -0.00559 164 6PX 0.00204 -0.00334 -0.00179 0.00689 -0.00915 165 6PY -0.00193 -0.00131 -0.00016 -0.00007 0.00932 166 6PZ 0.00144 0.00316 -0.00427 0.00196 -0.02471 167 7D 0 0.00176 0.04106 0.00107 -0.00292 0.00195 168 7D+1 0.01389 -0.01155 -0.00277 0.01763 -0.00187 169 7D-1 -0.00075 0.05069 0.02132 -0.03792 0.00151 170 7D+2 0.01819 0.04147 0.02862 -0.02328 0.00208 171 7D-2 0.00281 0.01753 -0.01540 0.02714 -0.00058 172 8D 0 -0.00001 0.01423 0.00062 -0.00149 0.00165 173 8D+1 0.00513 -0.00377 -0.00099 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76 6PX 0.00456 0.00001 0.00137 0.00939 -0.00071 77 6PY 0.03820 0.00358 0.01212 0.00102 -0.01219 78 6PZ 0.00660 -0.01169 0.00359 -0.01339 0.00717 79 7D 0 0.00099 -0.00105 0.00078 -0.00197 -0.00178 80 7D+1 0.00244 -0.00090 -0.00201 0.00597 0.00075 81 7D-1 -0.00203 0.00069 0.00165 -0.00105 -0.00094 82 7D+2 -0.00166 0.00251 0.00401 0.01085 0.00130 83 7D-2 0.00290 -0.00170 0.00575 -0.00719 -0.00121 84 8D 0 0.00009 -0.00082 0.00011 -0.00142 -0.00075 85 8D+1 0.00088 0.00019 -0.00138 0.00228 0.00061 86 8D-1 -0.00104 0.00051 0.00155 -0.00108 -0.00063 87 8D+2 -0.00111 0.00161 0.00137 0.00474 0.00070 88 8D-2 0.00014 -0.00015 0.00321 -0.00393 -0.00069 89 5 Cu 1S 0.00092 -0.00377 -0.00020 0.00190 -0.00067 90 2S 0.00712 -0.01557 -0.00447 0.00490 -0.00147 91 3S 0.08531 -0.06014 0.03931 -0.00763 -0.01265 92 4PX 0.00044 -0.00072 -0.00074 0.00042 -0.00025 93 4PY 0.00088 0.00044 -0.00152 -0.00133 0.00026 94 4PZ -0.00041 0.00233 -0.00006 -0.00095 0.00047 95 5PX -0.00635 -0.00172 0.00398 0.00199 0.00048 96 5PY -0.01524 0.00446 0.00562 0.00084 0.00232 97 5PZ -0.01722 0.01038 -0.00622 0.00637 0.00153 98 6PX -0.01461 -0.01873 -0.01205 0.00364 -0.00023 99 6PY -0.00762 -0.01636 -0.03016 0.00510 0.01151 100 6PZ -0.01172 -0.00069 -0.00560 -0.00325 -0.00173 101 7D 0 0.00203 -0.00812 0.00145 0.00655 -0.00068 102 7D+1 0.00118 0.00365 -0.00342 0.00045 0.00060 103 7D-1 0.00237 -0.00115 -0.00292 0.00447 -0.00190 104 7D+2 -0.00349 -0.00200 0.00177 0.00129 0.00028 105 7D-2 0.00069 0.00237 -0.00017 -0.00011 0.00096 106 8D 0 0.00166 -0.00427 0.00121 0.00169 -0.00053 107 8D+1 0.00055 0.00233 -0.00165 0.00022 0.00015 108 8D-1 0.00292 -0.00186 -0.00131 0.00252 -0.00089 109 8D+2 -0.00175 -0.00088 0.00072 0.00048 -0.00002 110 8D-2 0.00059 0.00104 -0.00009 -0.00003 0.00026 111 6 Cu 1S -0.00149 0.00098 0.00102 0.00147 0.00021 112 2S -0.01566 0.01310 0.00720 0.01624 0.00528 113 3S -0.00011 0.06170 -0.03091 0.00504 0.03271 114 4PX -0.00090 0.00105 -0.00027 0.00252 0.00031 115 4PY 0.00114 -0.00084 -0.00104 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-0.12545 -0.07476 0.07034 0.08212 -0.01831 136 4PX 0.00861 0.00084 -0.00653 0.00078 -0.00067 137 4PY -0.00065 -0.00330 0.00111 0.00697 -0.00003 138 4PZ -0.00154 0.00098 0.00684 0.00026 -0.00292 139 5PX -0.07062 -0.01951 0.03964 0.00983 0.00059 140 5PY -0.00229 0.00273 0.00472 -0.01075 -0.00065 141 5PZ 0.02008 -0.00106 -0.04183 -0.01198 0.01014 142 6PX -0.01464 -0.01821 -0.01975 -0.00188 0.00201 143 6PY -0.01781 -0.00851 0.02467 0.01958 -0.00252 144 6PZ -0.01198 -0.01673 -0.00490 -0.00556 0.00855 145 7D 0 -0.01308 0.00321 -0.00639 -0.00016 -0.00199 146 7D+1 -0.00937 0.00075 0.01648 -0.00138 0.00350 147 7D-1 0.00105 0.00236 -0.00005 -0.01739 -0.00067 148 7D+2 0.01432 -0.00063 -0.00929 -0.00249 0.00055 149 7D-2 -0.00182 -0.01325 0.00063 0.02583 0.00082 150 8D 0 0.00101 0.00311 0.00077 -0.00074 -0.00231 151 8D+1 0.00124 0.00031 -0.00237 -0.00129 0.00273 152 8D-1 -0.00009 -0.00047 0.00053 -0.00333 -0.00037 153 8D+2 -0.00249 -0.00016 0.00060 -0.00266 0.00138 154 8D-2 0.00081 -0.00201 -0.00029 0.00446 0.00018 155 8 Cu 1S -0.00043 -0.00150 0.00171 -0.00011 -0.00019 156 2S -0.00515 -0.00625 0.01408 0.00333 0.00024 157 3S 0.06445 -0.05378 0.04609 -0.06583 -0.01266 158 4PX -0.00014 -0.00039 -0.00066 0.00154 -0.00020 159 4PY 0.00082 0.00023 -0.00126 -0.00036 -0.00014 160 4PZ 0.00001 0.00134 -0.00054 -0.00028 0.00019 161 5PX -0.00484 0.00049 0.00552 0.00248 0.00166 162 5PY -0.00691 0.01825 -0.00856 0.01456 0.00384 163 5PZ -0.00280 0.00681 -0.00980 0.01473 -0.00152 164 6PX -0.01414 0.00434 -0.00907 0.00235 -0.00288 165 6PY 0.00194 0.00332 -0.01335 -0.00334 0.00349 166 6PZ 0.01568 0.02316 0.03091 0.00041 -0.00888 167 7D 0 -0.00139 0.00301 0.00251 -0.00009 0.00068 168 7D+1 0.00199 -0.00163 0.00155 0.00129 -0.00073 169 7D-1 -0.00209 -0.00255 0.00656 0.00058 0.00032 170 7D+2 0.00034 0.00343 -0.00359 -0.00318 0.00102 171 7D-2 0.00192 -0.00116 0.00177 0.00372 -0.00065 172 8D 0 -0.00068 0.00144 0.00097 -0.00014 0.00056 173 8D+1 0.00081 0.00061 -0.00027 -0.00035 -0.00030 174 8D-1 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0.01346 194 5PZ 0.00130 0.00866 -0.00409 -0.04656 -0.00628 41 42 43 44 45 41 8D+1 0.15467 42 8D-1 0.00055 0.15681 43 8D+2 0.00005 0.00005 0.15723 44 8D-2 0.00068 -0.00111 -0.00073 0.15765 45 3 Cu 1S -0.00031 -0.00063 0.00037 0.00139 2.00957 46 2S -0.00374 -0.01216 -0.00537 0.01534 0.01774 47 3S -0.01878 -0.01790 -0.04149 0.04089 0.00647 48 4PX 0.00067 -0.00152 -0.00496 -0.00230 0.00671 49 4PY -0.00109 -0.00162 0.00212 0.00219 0.00152 50 4PZ -0.00247 -0.00401 0.00110 -0.00132 -0.00396 51 5PX -0.00112 0.00948 0.02315 -0.00061 -0.00256 52 5PY 0.01051 0.01004 0.01104 -0.02497 -0.00009 53 5PZ 0.01018 0.01302 -0.00479 0.01084 0.00154 54 6PX 0.00331 0.00243 0.00827 -0.01134 -0.00091 55 6PY 0.00685 0.00186 -0.00443 0.00153 -0.00429 56 6PZ 0.00491 -0.00627 0.00219 0.00107 0.00034 57 7D 0 0.00109 -0.00213 -0.00074 0.00162 0.00017 58 7D+1 0.00021 0.00143 -0.00296 -0.00244 0.00175 59 7D-1 -0.00120 -0.00012 -0.00307 0.00253 0.00102 60 7D+2 -0.00139 -0.00270 -0.00009 0.00742 -0.00198 61 7D-2 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0.00024 0.00164 -0.00098 -0.00120 82 7D+2 -0.00104 0.00148 0.00087 0.00453 -0.00130 83 7D-2 -0.00046 -0.00028 0.00335 -0.00414 0.00034 84 8D 0 -0.00028 -0.00019 0.00015 -0.00122 0.00024 85 8D+1 0.00039 0.00042 -0.00088 0.00050 0.00028 86 8D-1 -0.00050 0.00020 0.00090 -0.00058 -0.00043 87 8D+2 -0.00054 0.00076 0.00032 0.00188 -0.00009 88 8D-2 -0.00046 0.00004 0.00151 -0.00186 -0.00003 89 5 Cu 1S 0.00024 -0.00117 -0.00012 0.00059 0.00096 90 2S 0.00311 -0.00537 -0.00106 0.00253 0.00087 91 3S 0.02853 -0.02031 0.01181 -0.00281 0.00101 92 4PX 0.00011 -0.00008 -0.00031 -0.00003 -0.00009 93 4PY 0.00018 0.00030 -0.00081 -0.00008 -0.00027 94 4PZ -0.00003 0.00057 -0.00033 -0.00005 -0.00291 95 5PX -0.00223 -0.00038 0.00146 0.00024 0.00121 96 5PY -0.00467 0.00130 0.00235 -0.00005 -0.00004 97 5PZ -0.00563 0.00352 -0.00148 0.00232 -0.00059 98 6PX -0.00548 -0.00633 -0.00459 0.00095 0.00198 99 6PY -0.00279 -0.00574 -0.01064 0.00173 0.00132 100 6PZ -0.00373 -0.00037 -0.00189 -0.00110 0.00053 101 7D 0 0.00162 -0.00380 0.00019 0.00143 -0.00035 102 7D+1 -0.00070 0.00360 -0.00180 -0.00123 0.00199 103 7D-1 0.00308 -0.00283 -0.00193 0.00217 0.00028 104 7D+2 -0.00206 -0.00049 0.00120 -0.00019 -0.00039 105 7D-2 0.00038 0.00126 0.00019 0.00000 0.00112 106 8D 0 0.00086 -0.00180 0.00030 0.00030 0.00008 107 8D+1 -0.00014 0.00155 -0.00083 -0.00037 0.00037 108 8D-1 0.00170 -0.00139 -0.00081 0.00107 0.00021 109 8D+2 -0.00086 -0.00024 0.00046 -0.00004 0.00000 110 8D-2 0.00029 0.00048 0.00006 0.00004 0.00033 111 6 Cu 1S -0.00046 0.00025 0.00022 0.00023 0.00010 112 2S -0.00353 0.00380 0.00379 0.00381 -0.00110 113 3S -0.00039 0.02028 -0.00907 0.00291 -0.00712 114 4PX -0.00017 0.00021 -0.00020 0.00044 0.00045 115 4PY 0.00012 0.00005 -0.00003 -0.00002 -0.00117 116 4PZ -0.00016 0.00026 0.00023 -0.00045 0.00003 117 5PX 0.00031 0.00211 0.00379 -0.00150 -0.00149 118 5PY 0.00140 -0.00411 0.00123 -0.00163 0.00237 119 5PZ 0.00088 0.00292 -0.00107 -0.00049 -0.00124 120 6PX 0.00703 0.00249 0.00277 0.00095 0.00260 121 6PY 0.00354 0.00121 -0.00070 -0.00098 0.00002 122 6PZ 0.00613 0.00165 0.00302 0.00379 -0.00041 123 7D 0 0.00071 -0.00117 -0.00108 -0.00185 0.00050 124 7D+1 -0.00074 -0.00018 0.00057 0.00094 -0.00152 125 7D-1 0.00164 -0.00099 -0.00092 -0.00146 0.00215 126 7D+2 0.00128 -0.00163 0.00017 -0.00221 0.00064 127 7D-2 0.00138 -0.00329 -0.00318 -0.00102 0.00424 128 8D 0 0.00041 -0.00045 -0.00062 -0.00128 0.00050 129 8D+1 -0.00020 0.00013 0.00026 0.00031 -0.00065 130 8D-1 0.00067 -0.00081 -0.00023 -0.00046 0.00112 131 8D+2 0.00062 -0.00085 0.00035 -0.00107 0.00006 132 8D-2 0.00044 -0.00134 -0.00177 -0.00060 0.00208 133 7 Cu 1S 0.00109 -0.00071 -0.00057 0.00097 -0.00001 134 2S -0.00389 -0.00682 0.00302 0.00688 0.00152 135 3S -0.04091 -0.02508 0.02336 0.02813 0.00565 136 4PX 0.00499 0.00028 -0.00248 0.00054 -0.00040 137 4PY 0.00031 -0.00162 -0.00059 0.00300 0.00160 138 4PZ -0.00074 0.00036 0.00340 -0.00005 0.00019 139 5PX -0.02274 -0.00605 0.01261 0.00340 0.00157 140 5PY -0.00086 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0.32571 65 8D+2 0.32694 66 8D-2 0.32593 67 4 Cu 1S 2.00545 68 2S 0.63352 69 3S 0.24518 70 4PX 1.99428 71 4PY 1.99462 72 4PZ 1.99466 73 5PX 0.05565 74 5PY 0.11141 75 5PZ 0.05447 76 6PX 0.01583 77 6PY -0.04163 78 6PZ -0.00170 79 7D 0 1.66133 80 7D+1 1.65061 81 7D-1 1.65642 82 7D+2 1.64237 83 7D-2 1.64967 84 8D 0 0.32321 85 8D+1 0.32409 86 8D-1 0.32357 87 8D+2 0.32716 88 8D-2 0.32523 89 5 Cu 1S 2.00546 90 2S 0.63431 91 3S 0.24769 92 4PX 1.99480 93 4PY 1.99463 94 4PZ 1.99413 95 5PX 0.06189 96 5PY 0.10874 97 5PZ 0.04997 98 6PX -0.01062 99 6PY -0.03691 100 6PZ 0.01872 101 7D 0 1.63625 102 7D+1 1.65773 103 7D-1 1.65251 104 7D+2 1.66042 105 7D-2 1.65337 106 8D 0 0.32634 107 8D+1 0.32340 108 8D-1 0.32412 109 8D+2 0.32462 110 8D-2 0.32473 111 6 Cu 1S 2.00484 112 2S 0.64772 113 3S 0.18967 114 4PX 1.99453 115 4PY 1.99437 116 4PZ 1.99447 117 5PX 0.08678 118 5PY 0.06051 119 5PZ 0.04564 120 6PX -0.01454 121 6PY 0.01212 122 6PZ 0.01457 123 7D 0 1.65740 124 7D+1 1.65872 125 7D-1 1.64885 126 7D+2 1.65163 127 7D-2 1.64319 128 8D 0 0.32411 129 8D+1 0.32448 130 8D-1 0.32528 131 8D+2 0.32735 132 8D-2 0.32700 133 7 Cu 1S 2.00417 134 2S 0.64037 135 3S 0.17070 136 4PX 1.99434 137 4PY 1.99414 138 4PZ 1.99453 139 5PX 0.06626 140 5PY 0.06369 141 5PZ 0.07208 142 6PX -0.00492 143 6PY 0.00959 144 6PZ 0.00161 145 7D 0 1.66001 146 7D+1 1.65151 147 7D-1 1.64859 148 7D+2 1.65464 149 7D-2 1.64667 150 8D 0 0.32492 151 8D+1 0.32457 152 8D-1 0.32449 153 8D+2 0.32495 154 8D-2 0.32491 155 8 Cu 1S 2.00486 156 2S 0.64392 157 3S 0.19081 158 4PX 1.99466 159 4PY 1.99440 160 4PZ 1.99432 161 5PX 0.05152 162 5PY 0.06090 163 5PZ 0.08148 164 6PX 0.00243 165 6PY 0.00910 166 6PZ -0.01557 167 7D 0 1.65964 168 7D+1 1.65197 169 7D-1 1.63930 170 7D+2 1.65671 171 7D-2 1.65276 172 8D 0 0.32515 173 8D+1 0.32510 174 8D-1 0.32667 175 8D+2 0.32561 176 8D-2 0.32566 177 9 C 1S 1.99859 178 2S 0.91771 179 3S 0.80359 180 4PX 0.49120 181 4PY 0.62290 182 4PZ 0.79461 183 5PX 0.10368 184 5PY 0.10542 185 5PZ 0.03235 186 10 O 1S 1.99926 187 2S 0.99205 188 3S 0.88125 189 4PX 1.07234 190 4PY 1.10711 191 4PZ 1.11653 192 5PX 0.41072 193 5PY 0.35206 194 5PZ 0.23977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 21.467792 -0.487613 -0.269979 -0.324635 -0.354548 -0.253900 2 Cu -0.487613 18.969734 0.096057 0.059193 0.064375 0.020866 3 Cu -0.269979 0.096057 18.887261 0.015793 0.015689 0.056336 4 Cu -0.324635 0.059193 0.015793 18.977623 0.054862 0.087336 5 Cu -0.354548 0.064375 0.015689 0.054862 18.989504 0.024510 6 Cu -0.253900 0.020866 0.056336 0.087336 0.024510 18.900319 7 Cu -0.040384 0.069590 0.014325 0.051210 0.059454 0.021214 8 Cu -0.258447 0.014995 0.048007 0.025563 0.094042 0.062939 9 C 0.036275 0.167979 0.003646 -0.001077 -0.002121 -0.001203 10 O -0.006392 0.014631 -0.009890 -0.000460 0.000535 0.000275 7 8 9 10 1 Cu -0.040384 -0.258447 0.036275 -0.006392 2 Cu 0.069590 0.014995 0.167979 0.014631 3 Cu 0.014325 0.048007 0.003646 -0.009890 4 Cu 0.051210 0.025563 -0.001077 -0.000460 5 Cu 0.059454 0.094042 -0.002121 0.000535 6 Cu 0.021214 0.062939 -0.001203 0.000275 7 Cu 18.698614 0.026484 -0.006459 -0.002200 8 Cu 0.026484 18.888634 -0.000727 -0.000095 9 C -0.006459 -0.000727 5.237177 0.436555 10 O -0.002200 -0.000095 0.436555 7.738137 Mulliken atomic charges: 1 1 Cu -0.508168 2 Cu 0.010193 3 Cu 0.142757 4 Cu 0.054593 5 Cu 0.053696 6 Cu 0.081309 7 Cu 0.108153 8 Cu 0.098606 9 C 0.129957 10 O -0.171095 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.508168 2 Cu 0.010193 3 Cu 0.142757 4 Cu 0.054593 5 Cu 0.053696 6 Cu 0.081309 7 Cu 0.108153 8 Cu 0.098606 9 C 0.129957 10 O -0.171095 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4993.1597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4370 Y= 1.6306 Z= 0.9351 Tot= 1.9298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.8015 YY= -118.5631 ZZ= -115.0272 XY= 7.4535 XZ= -0.7167 YZ= -7.1999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9958 YY= -3.7658 ZZ= -0.2300 XY= 7.4535 XZ= -0.7167 YZ= -7.1999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.3383 YYY= 325.5642 ZZZ= -108.7408 XYY= 1.4811 XXY= 89.3227 XXZ= -45.3201 XZZ= 12.2614 YZZ= 104.7620 YYZ= -11.9928 XYZ= -0.5018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1550.1948 YYYY= -3156.1134 ZZZZ= -1550.6328 XXXY= 223.2303 XXXZ= 118.6088 YYYX= 300.2324 YYYZ= -252.5204 ZZZX= 102.2100 ZZZY= -138.4158 XXYY= -764.2518 XXZZ= -537.2311 YYZZ= -815.0460 XXYZ= -40.8125 YYXZ= 78.3178 ZZXY= 100.5925 N-N= 1.879781801056D+03 E-N=-7.872550211148D+03 KE= 1.132968806656D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.24857 29.12790 2 O -10.34943 15.97477 3 O -4.32021 2.68781 4 O -4.30804 2.68716 5 O -4.27787 2.68721 6 O -4.27781 2.68652 7 O -4.27732 2.68693 8 O -4.27637 2.68702 9 O -4.27617 2.68752 10 O -4.27479 2.68744 11 O -2.83357 5.08205 12 O -2.82574 5.08649 13 O -2.82161 5.09080 14 O -2.81665 5.08130 15 O -2.81395 5.08451 16 O -2.81354 5.08406 17 O -2.78760 5.08614 18 O -2.78724 5.07696 19 O -2.78676 5.08493 20 O -2.78621 5.07826 21 O -2.78563 5.08880 22 O -2.78534 5.08661 23 O -2.78490 5.08780 24 O -2.78478 5.08824 25 O -2.78461 5.08871 26 O -2.78441 5.08723 27 O -2.78375 5.09162 28 O -2.78355 5.09053 29 O -2.78330 5.08980 30 O -2.78301 5.09019 31 O -2.78217 5.08985 32 O -2.78207 5.09025 33 O -2.78193 5.08993 34 O -2.78053 5.08991 35 O -1.10584 2.74427 36 O -0.57552 2.42628 37 O -0.44769 2.10762 38 O -0.43147 2.00760 39 O -0.40941 2.15270 40 O -0.31961 2.43179 41 O -0.31568 8.31068 42 O -0.30919 8.32178 43 O -0.30615 8.27101 44 O -0.30508 8.27985 45 O -0.30211 8.62307 46 O -0.30182 8.60413 47 O -0.29649 8.66853 48 O -0.29426 8.96093 49 O -0.29101 8.98862 50 O -0.28428 8.27560 51 O -0.28095 8.54540 52 O -0.27979 8.51254 53 O -0.27212 8.24240 54 O -0.27111 8.74586 55 O -0.26886 8.39847 56 O -0.26794 8.85094 57 O -0.26728 8.75725 58 O -0.26677 8.63147 59 O -0.26595 8.88019 60 O -0.25925 9.13575 61 O -0.25905 9.17886 62 O -0.25813 9.24960 63 O -0.25762 9.11853 64 O -0.25726 9.24165 65 O -0.25676 9.20399 66 O -0.25641 8.90630 67 O -0.25602 8.87245 68 O -0.25534 9.18043 69 O -0.25310 9.26701 70 O -0.25296 9.24013 71 O -0.25282 9.25705 72 O -0.25268 9.36968 73 O -0.24987 9.39282 74 O -0.24912 9.34871 75 O -0.24841 9.35886 76 O -0.24759 9.46336 77 O -0.24638 9.48886 78 O -0.24521 9.54861 79 O -0.24290 9.45192 80 O -0.23980 9.59152 81 O -0.20080 2.04959 82 O -0.20028 2.01677 83 O -0.19494 2.12771 84 V -0.11061 1.84358 85 V -0.09974 1.51272 86 V -0.08387 0.69428 87 V -0.08130 0.75228 88 V -0.07470 1.28136 89 V -0.05384 0.90062 90 V -0.04144 0.49167 91 V -0.02528 0.76984 92 V -0.01452 0.45130 93 V -0.00867 0.39278 94 V -0.00501 0.42750 95 V 0.00771 0.42802 96 V 0.01155 0.53663 97 V 0.01831 0.40827 98 V 0.02316 0.35275 99 V 0.02651 0.42064 100 V 0.03389 0.34176 101 V 0.03675 0.40123 102 V 0.03836 0.30155 103 V 0.04050 0.35417 104 V 0.04359 0.38546 105 V 0.05377 0.36902 106 V 0.05599 0.37129 107 V 0.05763 0.42402 108 V 0.06460 0.31290 109 V 0.06916 0.32287 110 V 0.07188 0.28423 111 V 0.07369 0.37002 112 V 0.07637 0.49010 113 V 0.08255 0.44272 114 V 0.08413 0.29935 115 V 0.08620 0.37773 116 V 0.09172 0.33302 117 V 0.09409 0.39186 118 V 0.09992 0.64735 119 V 0.10604 0.44030 120 V 0.11153 0.52537 121 V 0.11372 0.43121 122 V 0.12222 0.61829 123 V 0.13102 0.47415 124 V 0.13561 0.58822 125 V 0.15996 0.83719 126 V 0.16038 0.81196 127 V 0.16866 0.71867 128 V 0.19157 1.12442 129 V 0.19752 1.01899 130 V 0.20845 1.16761 131 V 0.21410 1.29031 132 V 0.23518 1.45297 133 V 0.23979 1.50471 134 V 0.27908 1.48348 135 V 0.28150 1.36531 136 V 0.29252 1.36047 137 V 0.30263 1.28943 138 V 0.32003 1.75242 139 V 0.37358 1.64450 140 V 0.41429 1.38648 141 V 0.48007 2.90079 142 V 0.61655 2.76295 143 V 0.65621 3.97743 144 V 0.66306 4.25178 145 V 0.67191 3.90645 146 V 0.68366 3.98883 147 V 0.69429 4.10048 148 V 0.70014 3.70508 149 V 0.70642 3.61249 150 V 0.72628 4.27606 151 V 0.73199 4.07973 152 V 0.73518 4.26097 153 V 0.76034 3.89186 154 V 0.76959 4.07400 155 V 0.77929 4.27329 156 V 0.81669 4.53847 157 V 0.81869 4.36286 158 V 0.82335 4.03596 159 V 0.83856 4.28332 160 V 0.88376 4.38212 161 V 0.88466 4.38817 162 V 0.89003 3.81055 163 V 0.90630 4.22105 164 V 0.91183 4.35309 165 V 0.94125 4.36904 166 V 0.94169 3.85682 167 V 0.94610 4.23540 168 V 0.96131 4.40501 169 V 0.96391 4.16141 170 V 1.02192 4.20265 171 V 1.02619 4.25681 172 V 1.04101 4.37838 173 V 1.04387 4.30012 174 V 1.05119 4.39134 175 V 1.05501 4.19863 176 V 1.06659 4.05961 177 V 1.08564 4.29046 178 V 1.13802 4.49496 179 V 1.15283 4.37593 180 V 1.19547 4.05976 181 V 1.26856 4.38608 182 V 1.31247 4.61545 183 V 1.31819 4.62234 184 V 1.33532 4.72771 185 V 1.34336 3.97951 186 V 1.36006 4.06136 187 V 1.67495 4.11381 188 V 1.72382 1.61307 189 V 1.97969 1.92365 190 V 2.14469 1.63148 191 V 2.47254 1.00232 192 V 3.16405 1.59692 193 V 3.73162 1.46551 194 V 6.31279 1.69170 Total kinetic energy from orbitals= 1.132968806656D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 06:36:42 2008, MaxMem= 12582912 cpu: 4.3 (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= 2717 LenP2D= 10640. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:36:49 2008, MaxMem= 12582912 cpu: 19.1 (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 06:36:49 2008, MaxMem= 12582912 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 06:37:13 2008, MaxMem= 12582912 cpu: 91.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.71919455D-01 6.41546496D-01 3.67878075D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000618700 -0.000436311 -0.000368384 2 29 -0.002639138 0.001531204 0.010239127 3 29 -0.010643309 0.001199304 0.005472133 4 29 0.009905255 -0.002381832 0.005587839 5 29 -0.000173494 -0.002602075 -0.011419354 6 29 0.002371723 -0.008183865 0.007066480 7 29 0.010104224 0.015683011 -0.005777018 8 29 -0.004852919 -0.008169607 -0.006269652 9 6 -0.014716069 -0.052217847 -0.121427647 10 8 0.011262428 0.055578017 0.116896477 ------------------------------------------------------------------- Cartesian Forces: Max 0.121427647 RMS 0.034512695 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.000619( 1) -0.000436( 11) -0.000368( 21) 2 Cu -0.002639( 2) 0.001531( 12) 0.010239( 22) 3 Cu -0.010643( 3) 0.001199( 13) 0.005472( 23) 4 Cu 0.009905( 4) -0.002382( 14) 0.005588( 24) 5 Cu -0.000173( 5) -0.002602( 15) -0.011419( 25) 6 Cu 0.002372( 6) -0.008184( 16) 0.007066( 26) 7 Cu 0.010104( 7) 0.015683( 17) -0.005777( 27) 8 Cu -0.004853( 8) -0.008170( 18) -0.006270( 28) 9 C -0.014716( 9) -0.052218( 19) -0.121428( 29) 10 O 0.011262( 10) 0.055578( 20) 0.116896( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.121427647 RMS 0.034512695 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.675664D+00 2 0.395576D-01 0.561553D+00 3 0.776625D-01 0.246976D-01 0.617927D+00 4 -0.350258D+00 -0.900190D-01 -0.174526D+00 0.842046D+00 5 -0.903830D-01 -0.126696D+00 -0.582562D-01 0.201599D+00 0.406853D+00 6 -0.181948D+00 -0.596628D-01 -0.220712D+00 0.379386D+00 0.129355D+00 7 -0.799853D-01 -0.124299D-01 0.630228D-02 -0.660052D-01 -0.151555D-01 8 0.554381D-02 -0.628930D-01 -0.293744D-02 -0.345530D-01 -0.967914D-01 9 0.103304D-01 0.999149D-02 -0.738713D-01 -0.635142D-02 0.562530D-03 10 -0.891680D-01 -0.112478D-03 -0.374861D-02 -0.914155D-02 0.337767D-02 11 0.459519D-02 -0.664291D-01 -0.288193D-02 0.508115D-02 0.168978D-02 12 -0.112334D-01 -0.736225D-02 -0.795804D-01 0.164434D-01 0.923186D-03 13 -0.798196D-01 0.301831D-02 -0.761170D-03 0.184035D-01 0.817539D-02 14 0.226070D-02 -0.686390D-01 -0.405524D-03 0.558927D-02 0.650981D-02 15 0.397951D-02 0.416094D-02 -0.930819D-01 -0.583361D-03 -0.291558D-02 16 -0.609129D-01 0.139085D-01 -0.308088D-03 -0.630778D-02 0.399739D-03 17 -0.247372D-02 -0.816277D-01 0.351150D-02 -0.338914D-02 -0.355495D-02 18 0.866547D-02 0.944935D-02 -0.786862D-01 -0.132142D-02 -0.448899D-02 19 -0.899698D-01 -0.757398D-02 0.889671D-03 -0.348293D-01 -0.188149D-01 20 -0.649740D-02 -0.925997D-01 0.377185D-02 0.111066D-01 -0.320298D-01 21 -0.205174D-02 0.200441D-02 -0.869990D-01 0.160685D-01 0.173013D-01 22 -0.797554D-01 -0.272920D-02 -0.592547D-04 0.156436D-01 0.678197D-02 23 -0.681948D-02 -0.832906D-01 0.150235D-02 0.644895D-03 0.133228D-02 24 -0.549049D-02 -0.132837D-01 -0.648461D-01 -0.123310D-01 -0.671368D-02 25 0.148493D+00 0.543756D-01 0.908120D-01 -0.403941D+00 -0.930067D-01 26 0.515380D-01 0.196825D-01 0.292454D-01 -0.853884D-01 -0.155593D+00 27 0.101898D+00 0.306409D-01 0.810363D-01 -0.222820D+00 -0.768835D-01 28 0.571161D-02 0.200448D-02 0.373710D-02 -0.561070D-02 -0.297369D-02 29 0.267832D-02 0.939953D-03 0.175242D-02 -0.106714D-01 -0.171951D-02 30 -0.181219D-02 -0.635985D-03 -0.118571D-02 0.603554D-02 0.111554D-02 6 7 8 9 10 6 0.506394D+00 7 0.378389D-02 0.122543D+00 8 0.201139D-01 0.287305D-01 0.138591D+00 9 -0.527194D-01 -0.253137D-01 -0.163435D-01 0.900096D-01 10 -0.109076D-01 -0.341941D-02 -0.214296D-04 -0.588428D-02 0.179738D+00 11 0.305853D-02 -0.391569D-03 0.675694D-02 -0.454986D-03 0.345599D-01 12 0.168920D-01 0.708151D-02 0.998231D-03 0.122171D-01 0.132716D-01 13 0.203754D-01 0.786434D-02 -0.123220D-02 0.134918D-01 0.613433D-02 14 -0.954815D-02 0.171997D-03 0.676624D-02 0.515011D-03 0.146231D-02 15 -0.936847D-03 0.543361D-03 -0.336914D-03 0.924021D-03 -0.149076D-02 16 -0.113961D-01 -0.426069D-02 0.812024D-02 -0.706821D-02 -0.676822D-01 17 0.432094D-02 -0.477120D-03 -0.148734D-02 -0.869107D-03 -0.272040D-01 18 0.102813D-01 0.130556D-02 -0.539538D-02 0.207171D-02 -0.846681D-03 19 0.675886D-02 0.482638D-02 -0.974559D-02 0.861697D-02 -0.219823D-01 20 -0.550404D-02 -0.747607D-02 0.132003D-01 0.434878D-02 -0.132835D-01 21 -0.317830D-01 0.857123D-02 0.560261D-02 0.150288D-01 0.997507D-02 22 0.676912D-02 0.313256D-02 0.850008D-02 0.566521D-02 0.267267D-02 23 -0.278203D-02 0.526869D-03 -0.153330D-02 0.856910D-03 0.224759D-03 24 -0.135826D-02 -0.298602D-02 -0.425250D-02 -0.527554D-02 -0.225559D-02 25 -0.217424D+00 0.161222D-01 -0.522866D-02 0.847365D-02 0.284833D-02 26 -0.556879D-01 0.688401D-02 -0.255579D-02 0.231218D-02 0.996802D-03 27 -0.238264D+00 0.452603D-03 0.251493D-02 0.109931D-01 0.188685D-02 28 0.460233D-02 -0.817379D-03 -0.113753D-03 -0.196039D-02 0.000000D+00 29 -0.236639D-01 -0.383290D-03 -0.533418D-04 -0.919277D-03 0.000000D+00 30 0.122060D-01 0.259339D-03 0.360918D-04 0.621995D-03 0.000000D+00 11 12 13 14 15 11 0.141757D+00 12 -0.172155D-01 0.112401D+00 13 -0.367260D-02 -0.166758D-01 0.118410D+00 14 0.791402D-02 0.556737D-02 0.329525D-01 0.141900D+00 15 -0.370044D-02 -0.415696D-02 -0.216722D-01 -0.220109D-01 0.173585D+00 16 -0.565463D-01 0.187408D-01 0.799581D-02 -0.310498D-02 0.719373D-03 17 -0.668846D-01 0.172581D-01 -0.472160D-03 0.832315D-02 -0.367819D-03 18 0.463512D-02 -0.269594D-01 -0.410892D-02 0.114693D-01 -0.764314D-03 19 0.239835D-01 -0.148971D-01 -0.273181D-01 -0.317540D-02 0.710640D-02 20 -0.346150D-01 0.935901D-03 -0.702938D-02 -0.340144D-01 0.107936D-01 21 0.169809D-01 -0.316503D-01 -0.184545D-01 -0.291698D-01 -0.269207D-01 22 -0.112414D-01 -0.731998D-02 -0.455068D-01 -0.326197D-01 0.116883D-01 23 0.854177D-02 0.798582D-03 -0.295742D-01 -0.675241D-01 0.144837D-01 24 -0.284003D-02 0.434018D-02 0.318180D-01 0.459399D-01 -0.484959D-01 25 0.363219D-02 -0.541107D-02 -0.616381D-02 -0.353672D-02 -0.290604D-03 26 0.126963D-02 -0.190355D-02 -0.216566D-02 -0.123597D-02 -0.106551D-03 27 0.241843D-02 -0.350307D-02 -0.401256D-02 -0.235722D-02 -0.152560D-03 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.109929D+00 17 0.350506D-01 0.137085D+00 18 -0.528382D-02 -0.308134D-01 0.865366D-01 19 0.177873D-01 -0.243556D-02 0.141673D-02 0.142824D+00 20 -0.446877D-02 0.110473D-02 0.953908D-02 0.294449D-01 0.172991D+00 21 0.277389D-02 0.104134D-01 0.125154D-01 -0.896327D-02 -0.172272D-01 22 -0.358745D-02 -0.224431D-02 -0.113581D-02 0.116999D-01 -0.106035D-01 23 0.417059D-02 0.576254D-02 0.514556D-02 -0.103921D-01 0.151553D-02 24 -0.278349D-02 -0.583879D-02 -0.585151D-02 -0.791154D-03 -0.124875D-02 25 0.703916D-02 0.364546D-02 0.130889D-02 -0.377678D-02 0.864212D-02 26 0.247038D-02 0.127937D-02 0.459353D-03 -0.163734D-02 0.437003D-02 27 0.460571D-02 0.238522D-02 0.856404D-03 0.973096D-04 -0.535686D-02 28 0.000000D+00 0.000000D+00 0.000000D+00 0.738882D-03 0.165040D-03 29 0.000000D+00 0.000000D+00 0.000000D+00 0.346481D-03 0.773915D-04 30 0.000000D+00 0.000000D+00 0.000000D+00 -0.234433D-03 -0.523641D-04 21 22 23 24 25 21 0.131537D+00 22 -0.218590D-02 0.980991D-01 23 -0.342823D-02 0.449977D-01 0.136522D+00 24 0.181920D-01 -0.118526D-01 -0.141042D-01 0.989295D-01 25 -0.699301D-02 -0.239816D-02 -0.377909D-02 0.667230D-02 0.264186D+00 26 -0.306804D-02 -0.841633D-03 -0.132627D-02 0.234164D-02 0.360691D-01 27 0.479808D-03 -0.156912D-02 -0.247266D-02 0.436568D-02 0.171363D+00 28 0.125979D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.224087D-01 29 0.590750D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.813225D-03 30 -0.399709D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.485109D-01 26 27 28 29 30 26 0.321010D+00 27 0.313631D+00 0.731243D+00 28 -0.792522D-02 -0.519015D-01 0.223863D-01 29 -0.186901D+00 -0.264520D+00 0.884314D-02 0.187657D+00 30 -0.287223D+00 -0.587055D+00 0.442626D-01 0.286760D+00 0.575812D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.675664D+00 2 -0.350258D+00 0.842046D+00 3 -0.799853D-01 -0.660052D-01 0.122543D+00 4 -0.891680D-01 -0.914155D-02 -0.341941D-02 0.179738D+00 5 -0.798196D-01 0.184035D-01 0.786434D-02 0.613433D-02 0.118410D+00 6 -0.609129D-01 -0.630778D-02 -0.426069D-02 -0.676822D-01 0.799581D-02 7 -0.899698D-01 -0.348293D-01 0.482638D-02 -0.219823D-01 -0.273181D-01 8 -0.797554D-01 0.156436D-01 0.313256D-02 0.267267D-02 -0.455068D-01 9 0.148493D+00 -0.403941D+00 0.161222D-01 0.284833D-02 -0.616381D-02 10 0.571161D-02 -0.561070D-02 -0.817379D-03 0.000000D+00 0.000000D+00 11 0.395576D-01 -0.900190D-01 -0.124299D-01 -0.112478D-03 0.301831D-02 12 -0.903830D-01 0.201599D+00 -0.151555D-01 0.337767D-02 0.817539D-02 13 0.554381D-02 -0.345530D-01 0.287305D-01 -0.214296D-04 -0.123220D-02 14 0.459519D-02 0.508115D-02 -0.391569D-03 0.345599D-01 -0.367260D-02 15 0.226070D-02 0.558927D-02 0.171997D-03 0.146231D-02 0.329525D-01 16 -0.247372D-02 -0.338914D-02 -0.477120D-03 -0.272040D-01 -0.472160D-03 17 -0.649740D-02 0.111066D-01 -0.747607D-02 -0.132835D-01 -0.702938D-02 18 -0.681948D-02 0.644895D-03 0.526869D-03 0.224759D-03 -0.295742D-01 19 0.515380D-01 -0.853884D-01 0.688401D-02 0.996802D-03 -0.216566D-02 20 0.267832D-02 -0.106714D-01 -0.383290D-03 0.000000D+00 0.000000D+00 21 0.776625D-01 -0.174526D+00 0.630228D-02 -0.374861D-02 -0.761170D-03 22 -0.181948D+00 0.379386D+00 0.378389D-02 -0.109076D-01 0.203754D-01 23 0.103304D-01 -0.635142D-02 -0.253137D-01 -0.588428D-02 0.134918D-01 24 -0.112334D-01 0.164434D-01 0.708151D-02 0.132716D-01 -0.166758D-01 25 0.397951D-02 -0.583361D-03 0.543361D-03 -0.149076D-02 -0.216722D-01 26 0.866547D-02 -0.132142D-02 0.130556D-02 -0.846681D-03 -0.410892D-02 27 -0.205174D-02 0.160685D-01 0.857123D-02 0.997507D-02 -0.184545D-01 28 -0.549049D-02 -0.123310D-01 -0.298602D-02 -0.225559D-02 0.318180D-01 29 0.101898D+00 -0.222820D+00 0.452603D-03 0.188685D-02 -0.401256D-02 30 -0.181219D-02 0.603554D-02 0.259339D-03 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.109929D+00 7 0.177873D-01 0.142824D+00 8 -0.358745D-02 0.116999D-01 0.980991D-01 9 0.703916D-02 -0.377678D-02 -0.239816D-02 0.264186D+00 10 0.000000D+00 0.738882D-03 0.000000D+00 -0.224087D-01 0.223863D-01 11 0.139085D-01 -0.757398D-02 -0.272920D-02 0.543756D-01 0.200448D-02 12 0.399739D-03 -0.188149D-01 0.678197D-02 -0.930067D-01 -0.297369D-02 13 0.812024D-02 -0.974559D-02 0.850008D-02 -0.522866D-02 -0.113753D-03 14 -0.565463D-01 0.239835D-01 -0.112414D-01 0.363219D-02 0.000000D+00 15 -0.310498D-02 -0.317540D-02 -0.326197D-01 -0.353672D-02 0.000000D+00 16 0.350506D-01 -0.243556D-02 -0.224431D-02 0.364546D-02 0.000000D+00 17 -0.446877D-02 0.294449D-01 -0.106035D-01 0.864212D-02 0.165040D-03 18 0.417059D-02 -0.103921D-01 0.449977D-01 -0.377909D-02 0.000000D+00 19 0.247038D-02 -0.163734D-02 -0.841633D-03 0.360691D-01 -0.792522D-02 20 0.000000D+00 0.346481D-03 0.000000D+00 -0.813225D-03 0.884314D-02 21 -0.308088D-03 0.889671D-03 -0.592547D-04 0.908120D-01 0.373710D-02 22 -0.113961D-01 0.675886D-02 0.676912D-02 -0.217424D+00 0.460233D-02 23 -0.706821D-02 0.861697D-02 0.566521D-02 0.847365D-02 -0.196039D-02 24 0.187408D-01 -0.148971D-01 -0.731998D-02 -0.541107D-02 0.000000D+00 25 0.719373D-03 0.710640D-02 0.116883D-01 -0.290604D-03 0.000000D+00 26 -0.528382D-02 0.141673D-02 -0.113581D-02 0.130889D-02 0.000000D+00 27 0.277389D-02 -0.896327D-02 -0.218590D-02 -0.699301D-02 0.125979D-02 28 -0.278349D-02 -0.791154D-03 -0.118526D-01 0.667230D-02 0.000000D+00 29 0.460571D-02 0.973096D-04 -0.156912D-02 0.171363D+00 -0.519015D-01 30 0.000000D+00 -0.234433D-03 0.000000D+00 -0.485109D-01 0.442626D-01 11 12 13 14 15 11 0.561553D+00 12 -0.126696D+00 0.406853D+00 13 -0.628930D-01 -0.967914D-01 0.138591D+00 14 -0.664291D-01 0.168978D-02 0.675694D-02 0.141757D+00 15 -0.686390D-01 0.650981D-02 0.676624D-02 0.791402D-02 0.141900D+00 16 -0.816277D-01 -0.355495D-02 -0.148734D-02 -0.668846D-01 0.832315D-02 17 -0.925997D-01 -0.320298D-01 0.132003D-01 -0.346150D-01 -0.340144D-01 18 -0.832906D-01 0.133228D-02 -0.153330D-02 0.854177D-02 -0.675241D-01 19 0.196825D-01 -0.155593D+00 -0.255579D-02 0.126963D-02 -0.123597D-02 20 0.939953D-03 -0.171951D-02 -0.533418D-04 0.000000D+00 0.000000D+00 21 0.246976D-01 -0.582562D-01 -0.293744D-02 -0.288193D-02 -0.405524D-03 22 -0.596628D-01 0.129355D+00 0.201139D-01 0.305853D-02 -0.954815D-02 23 0.999149D-02 0.562530D-03 -0.163435D-01 -0.454986D-03 0.515011D-03 24 -0.736225D-02 0.923186D-03 0.998231D-03 -0.172155D-01 0.556737D-02 25 0.416094D-02 -0.291558D-02 -0.336914D-03 -0.370044D-02 -0.220109D-01 26 0.944935D-02 -0.448899D-02 -0.539538D-02 0.463512D-02 0.114693D-01 27 0.200441D-02 0.173013D-01 0.560261D-02 0.169809D-01 -0.291698D-01 28 -0.132837D-01 -0.671368D-02 -0.425250D-02 -0.284003D-02 0.459399D-01 29 0.306409D-01 -0.768835D-01 0.251493D-02 0.241843D-02 -0.235722D-02 30 -0.635985D-03 0.111554D-02 0.360918D-04 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.137085D+00 17 0.110473D-02 0.172991D+00 18 0.576254D-02 0.151553D-02 0.136522D+00 19 0.127937D-02 0.437003D-02 -0.132627D-02 0.321010D+00 20 0.000000D+00 0.773915D-04 0.000000D+00 -0.186901D+00 0.187657D+00 21 0.351150D-02 0.377185D-02 0.150235D-02 0.292454D-01 0.175242D-02 22 0.432094D-02 -0.550404D-02 -0.278203D-02 -0.556879D-01 -0.236639D-01 23 -0.869107D-03 0.434878D-02 0.856910D-03 0.231218D-02 -0.919277D-03 24 0.172581D-01 0.935901D-03 0.798582D-03 -0.190355D-02 0.000000D+00 25 -0.367819D-03 0.107936D-01 0.144837D-01 -0.106551D-03 0.000000D+00 26 -0.308134D-01 0.953908D-02 0.514556D-02 0.459353D-03 0.000000D+00 27 0.104134D-01 -0.172272D-01 -0.342823D-02 -0.306804D-02 0.590750D-03 28 -0.583879D-02 -0.124875D-02 -0.141042D-01 0.234164D-02 0.000000D+00 29 0.238522D-02 -0.535686D-02 -0.247266D-02 0.313631D+00 -0.264520D+00 30 0.000000D+00 -0.523641D-04 0.000000D+00 -0.287223D+00 0.286760D+00 21 22 23 24 25 21 0.617927D+00 22 -0.220712D+00 0.506394D+00 23 -0.738713D-01 -0.527194D-01 0.900096D-01 24 -0.795804D-01 0.168920D-01 0.122171D-01 0.112401D+00 25 -0.930819D-01 -0.936847D-03 0.924021D-03 -0.415696D-02 0.173585D+00 26 -0.786862D-01 0.102813D-01 0.207171D-02 -0.269594D-01 -0.764314D-03 27 -0.869990D-01 -0.317830D-01 0.150288D-01 -0.316503D-01 -0.269207D-01 28 -0.648461D-01 -0.135826D-02 -0.527554D-02 0.434018D-02 -0.484959D-01 29 0.810363D-01 -0.238264D+00 0.109931D-01 -0.350307D-02 -0.152560D-03 30 -0.118571D-02 0.122060D-01 0.621995D-03 0.000000D+00 0.000000D+00 26 27 28 29 30 26 0.865366D-01 27 0.125154D-01 0.131537D+00 28 -0.585151D-02 0.181920D-01 0.989295D-01 29 0.856404D-03 0.479808D-03 0.436568D-02 0.731243D+00 30 0.000000D+00 -0.399709D-03 0.000000D+00 -0.587055D+00 0.575812D+00 Leave Link 716 at Wed Apr 9 06:37:13 2008, MaxMem= 12582912 cpu: 0.7 (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 --- 0.01612 0.02462 0.03685 0.06936 0.07909 Eigenvalues --- 0.08113 0.08727 0.10744 0.11233 0.13141 Eigenvalues --- 0.14177 0.15911 0.17295 0.19546 0.20105 Eigenvalues --- 0.28770 0.30057 0.30515 0.41933 0.52140 Eigenvalues --- 0.63789 0.65648 1.31417 1.93845 RFO step: Lambda=-3.04134632D-02. Linear search not attempted -- first point. TrRot= 0.001762 -0.003393 -0.001056 -1.000226 0.000313 1.000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.67300 -0.00062 0.00000 0.00273 0.00461 -0.66838 Y1 -0.71969 -0.00044 0.00000 -0.00844 -0.01205 -0.73174 Z1 0.96854 -0.00037 0.00000 -0.00299 -0.00412 0.96442 X2 1.65924 -0.00264 0.00000 -0.05045 -0.04899 1.61025 Y2 -4.71216 0.00153 0.00000 0.02603 0.02268 -4.68949 Z2 -0.45448 0.01024 0.00000 0.00168 -0.00089 -0.45537 X3 3.50913 -0.01064 0.00000 -0.08011 -0.07862 3.43051 Y3 -0.64100 0.00120 0.00000 0.02471 0.02153 -0.61947 Z3 -1.46202 0.00547 0.00000 0.03510 0.03330 -1.42872 X4 -5.03522 0.00991 0.00000 0.06578 0.06734 -4.96788 Y4 -0.42811 -0.00238 0.00000 -0.01864 -0.02152 -0.44962 Z4 -1.10270 0.00559 0.00000 0.04174 0.04141 -1.06129 X5 -1.02710 -0.00017 0.00000 0.00382 0.00651 -1.02058 Y5 -0.54352 -0.00260 0.00000 -0.03427 -0.03912 -0.58264 Z5 5.79012 -0.01142 0.00000 -0.07982 -0.08085 5.70927 X6 -1.98311 0.00237 0.00000 0.04657 0.04814 -1.93497 Y6 2.87366 -0.00818 0.00000 -0.04660 -0.04939 2.82427 Z6 -1.99380 0.00707 0.00000 0.06274 0.06275 -1.93105 X7 -3.26052 0.01010 0.00000 0.04965 0.05159 -3.20892 Y7 -4.54504 0.01568 0.00000 0.06213 0.05827 -4.48678 Z7 2.40911 -0.00578 0.00000 -0.03547 -0.03717 2.37194 X8 1.30519 -0.00485 0.00000 -0.01980 -0.01730 1.28789 Y8 2.77898 -0.00817 0.00000 -0.05963 -0.06403 2.71494 Z8 3.66114 -0.00627 0.00000 -0.06928 -0.06983 3.59131 X9 3.18132 -0.01472 0.00000 -0.05455 -0.05334 3.12798 Y9 -8.24862 -0.05222 0.00000 0.04027 0.03698 -8.21164 Z9 -0.88391 -0.12143 0.00000 -0.06099 -0.06474 -0.94864 X10 3.03386 0.01126 0.00000 0.01922 0.02004 3.05390 Y10 -9.37800 0.05558 0.00000 0.04944 0.04666 -9.33134 Z10 -3.01785 0.11690 0.00000 0.12416 0.12013 -2.89773 Item Value Threshold Converged? Maximum Force 0.121428 0.000450 NO RMS Force 0.034513 0.000300 NO Maximum Displacement 0.120126 0.001800 NO RMS Displacement 0.050497 0.001200 NO Predicted change in Energy=-1.637220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:37:14 2008, MaxMem= 12582912 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.353694 -0.387222 0.510349 2 29 0 0.852106 -2.481569 -0.240972 3 29 0 1.815349 -0.327811 -0.756047 4 29 0 -2.628889 -0.237931 -0.561609 5 29 0 -0.540069 -0.308321 3.021214 6 29 0 -1.023939 1.494541 -1.021865 7 29 0 -1.698089 -2.374299 1.255177 8 29 0 0.681524 1.436685 1.900438 9 6 0 1.655257 -4.345414 -0.502000 10 8 0 1.616055 -4.937933 -1.533410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.530756 0.000000 3 Cu 2.512376 2.414915 0.000000 4 Cu 2.519503 4.153799 4.449397 0.000000 5 Cu 2.519008 4.159689 4.451525 4.147860 0.000000 6 Cu 2.517527 4.465288 3.384255 2.406067 4.453194 7 Cu 2.512099 2.958625 4.536230 2.954856 2.954346 8 Cu 2.516080 4.468496 3.384659 4.452510 2.406964 9 C 4.552803 2.046242 4.028810 5.935392 5.790562 10 O 5.363378 2.878843 4.679449 6.407337 6.843009 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.539530 0.000000 8 Cu 3.384052 4.539000 0.000000 9 C 6.446195 4.268243 6.336603 0.000000 10 O 6.971942 5.033089 7.300713 1.190135 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): 0.2689734 0.2028463 0.1976056 Leave Link 202 at Wed Apr 9 06:37:14 2008, MaxMem= 12582912 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1909.1672955127 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 06:37:14 2008, MaxMem= 12582912 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= 2717 LenP2D= 10779. 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 06:37:17 2008, MaxMem= 12582912 cpu: 8.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:37:18 2008, MaxMem= 12582912 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= -1414.26341857030 Leave Link 401 at Wed Apr 9 06:37:20 2008, MaxMem= 12582912 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. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68270443871 DIIS: error= 7.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68270443871 IErMin= 1 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 5.65D-03 BMatP= 5.65D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 GapD= 0.108 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.63D-03 MaxDP=6.95D-02 OVMax= 2.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-03 CP: 1.01D+00 E= -1682.68831814343 Delta-E= -0.005613704716 Rises=F Damp=F DIIS: error= 5.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68831814343 IErMin= 2 ErrMin= 5.17D-03 ErrMax= 5.17D-03 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 5.65D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02 Coeff-Com: 0.416D+00 0.584D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.394D+00 0.606D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.51D-04 MaxDP=3.06D-02 DE=-5.61D-03 OVMax= 2.97D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.36D-04 CP: 1.00D+00 9.24D-01 E= -1682.68646216392 Delta-E= 0.001855979508 Rises=F Damp=F DIIS: error= 7.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.68831814343 IErMin= 2 ErrMin= 5.17D-03 ErrMax= 7.14D-03 EMaxC= 1.00D-01 BMatC= 5.68D-03 BMatP= 3.53D-03 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: 0.377D-01 0.547D+00 0.415D+00 Coeff-En: 0.000D+00 0.594D+00 0.406D+00 Coeff: 0.399D-02 0.589D+00 0.407D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=1.54D-02 DE= 1.86D-03 OVMax= 1.77D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-04 CP: 1.00D+00 9.41D-01 3.99D-01 E= -1682.69074593924 Delta-E= -0.004283775325 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69074593924 IErMin= 4 ErrMin= 6.49D-04 ErrMax= 6.49D-04 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 3.53D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: 0.286D-02 0.337D+00 0.251D+00 0.410D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.284D-02 0.334D+00 0.249D+00 0.414D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=5.85D-03 DE=-4.28D-03 OVMax= 4.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.68D-05 CP: 1.01D+00 9.99D-01 4.01D-01 4.47D-01 E= -1682.69089611319 Delta-E= -0.000150173949 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69089611319 IErMin= 5 ErrMin= 5.84D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 5.76D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: -0.702D-02 0.146D+00 0.118D+00 0.328D+00 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.184D+00 0.816D+00 Coeff: -0.698D-02 0.145D+00 0.117D+00 0.327D+00 0.418D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=1.75D-03 DE=-1.50D-04 OVMax= 1.43D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 9.94D-01 4.08D-01 4.88D-01 6.12D-01 E= -1682.69093652596 Delta-E= -0.000040412764 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69093652596 IErMin= 6 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 5.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.483D-02 0.420D-01 0.391D-01 0.157D+00 0.256D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.482D-02 0.419D-01 0.391D-01 0.157D+00 0.255D+00 0.511D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=4.95D-04 DE=-4.04D-05 OVMax= 5.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 9.90D-01 4.20D-01 5.06D-01 5.90D-01 CP: 8.47D-01 E= -1682.69093900724 Delta-E= -0.000002481283 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69093900724 IErMin= 7 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.112D-01 0.126D-01 0.660D-01 0.125D+00 0.370D+00 Coeff-Com: 0.417D+00 Coeff: -0.194D-02 0.112D-01 0.126D-01 0.660D-01 0.125D+00 0.370D+00 Coeff: 0.417D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=4.62D-04 DE=-2.48D-06 OVMax= 2.83D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.02D-06 CP: 1.00D+00 9.88D-01 4.16D-01 5.25D-01 5.80D-01 CP: 7.00D-01 6.11D-01 E= -1682.69093960258 Delta-E= -0.000000595339 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69093960258 IErMin= 8 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.184D-02 0.327D-02 0.235D-01 0.537D-01 0.161D+00 Coeff-Com: 0.295D+00 0.462D+00 Coeff: -0.657D-03 0.184D-02 0.327D-02 0.235D-01 0.537D-01 0.161D+00 Coeff: 0.295D+00 0.462D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=1.27D-04 DE=-5.95D-07 OVMax= 1.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 9.89D-01 4.17D-01 5.19D-01 5.94D-01 CP: 7.36D-01 6.84D-01 7.54D-01 E= -1682.69093969464 Delta-E= -0.000000092058 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69093969464 IErMin= 9 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-04-0.254D-02-0.182D-02-0.296D-02 0.411D-02 0.221D-01 Coeff-Com: 0.142D+00 0.379D+00 0.460D+00 Coeff: 0.799D-04-0.254D-02-0.182D-02-0.296D-02 0.411D-02 0.221D-01 Coeff: 0.142D+00 0.379D+00 0.460D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.44D-05 DE=-9.21D-08 OVMax= 3.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.84D-07 CP: 1.00D+00 9.89D-01 4.17D-01 5.19D-01 5.94D-01 CP: 7.45D-01 7.05D-01 8.07D-01 6.78D-01 E= -1682.69093971490 Delta-E= -0.000000020260 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69093971490 IErMin=10 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.148D-02-0.146D-02-0.471D-02-0.551D-02-0.108D-01 Coeff-Com: 0.452D-01 0.166D+00 0.282D+00 0.530D+00 Coeff: 0.101D-03-0.148D-02-0.146D-02-0.471D-02-0.551D-02-0.108D-01 Coeff: 0.452D-01 0.166D+00 0.282D+00 0.530D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.06D-07 MaxDP=1.16D-05 DE=-2.03D-08 OVMax= 2.99D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 9.89D-01 4.17D-01 5.20D-01 5.96D-01 CP: 7.50D-01 7.08D-01 8.05D-01 6.81D-01 8.44D-01 E= -1682.69093971788 Delta-E= -0.000000002978 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69093971788 IErMin=11 ErrMin= 5.73D-07 ErrMax= 5.73D-07 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-04-0.341D-03-0.394D-03-0.162D-02-0.295D-02-0.707D-02 Coeff-Com: -0.906D-03 0.981D-02 0.413D-01 0.263D+00 0.699D+00 Coeff: 0.413D-04-0.341D-03-0.394D-03-0.162D-02-0.295D-02-0.707D-02 Coeff: -0.906D-03 0.981D-02 0.413D-01 0.263D+00 0.699D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.58D-06 DE=-2.98D-09 OVMax= 1.77D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 9.89D-01 4.17D-01 5.20D-01 5.96D-01 CP: 7.51D-01 7.16D-01 8.14D-01 7.09D-01 8.73D-01 CP: 8.48D-01 E= -1682.69093971806 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69093971806 IErMin=12 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.643D-04-0.793D-04-0.570D-03-0.123D-02-0.343D-02 Coeff-Com: -0.515D-02-0.965D-02-0.489D-02 0.111D+00 0.483D+00 0.431D+00 Coeff: 0.161D-04-0.643D-04-0.793D-04-0.570D-03-0.123D-02-0.343D-02 Coeff: -0.515D-02-0.965D-02-0.489D-02 0.111D+00 0.483D+00 0.431D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.51D-06 DE=-1.82D-10 OVMax= 4.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 9.89D-01 4.17D-01 5.20D-01 5.96D-01 CP: 7.51D-01 7.17D-01 8.19D-01 7.19D-01 8.82D-01 CP: 8.54D-01 6.73D-01 E= -1682.69093971822 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69093971822 IErMin=13 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 7.77D-12 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-05 0.342D-04 0.264D-04-0.138D-03-0.434D-03-0.139D-02 Coeff-Com: -0.407D-02-0.862D-02-0.984D-02 0.315D-01 0.182D+00 0.268D+00 Coeff-Com: 0.543D+00 Coeff: 0.245D-05 0.342D-04 0.264D-04-0.138D-03-0.434D-03-0.139D-02 Coeff: -0.407D-02-0.862D-02-0.984D-02 0.315D-01 0.182D+00 0.268D+00 Coeff: 0.543D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=9.93D-07 DE=-1.64D-10 OVMax= 3.32D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 9.89D-01 4.17D-01 5.20D-01 5.96D-01 CP: 7.51D-01 7.16D-01 8.19D-01 7.13D-01 8.95D-01 CP: 8.81D-01 6.97D-01 6.70D-01 E= -1682.69093971821 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.69093971822 IErMin=14 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 7.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.273D-04 0.318D-04 0.426D-04-0.299D-05-0.446D-04 Coeff-Com: -0.153D-02-0.404D-02-0.619D-02-0.151D-04 0.366D-01 0.930D-01 Coeff-Com: 0.391D+00 0.491D+00 Coeff: -0.109D-05 0.273D-04 0.318D-04 0.426D-04-0.299D-05-0.446D-04 Coeff: -0.153D-02-0.404D-02-0.619D-02-0.151D-04 0.366D-01 0.930D-01 Coeff: 0.391D+00 0.491D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=4.04D-07 DE= 1.18D-11 OVMax= 1.91D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 9.89D-01 4.17D-01 5.20D-01 5.96D-01 CP: 7.51D-01 7.16D-01 8.19D-01 7.16D-01 8.98D-01 CP: 8.91D-01 7.03D-01 7.28D-01 4.79D-01 E= -1682.69093971820 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1682.69093971822 IErMin=15 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-06 0.137D-04 0.179D-04 0.386D-04 0.444D-04 0.107D-03 Coeff-Com: -0.535D-03-0.159D-02-0.277D-02-0.363D-02 0.107D-02 0.331D-01 Coeff-Com: 0.195D+00 0.304D+00 0.475D+00 Coeff: -0.986D-06 0.137D-04 0.179D-04 0.386D-04 0.444D-04 0.107D-03 Coeff: -0.535D-03-0.159D-02-0.277D-02-0.363D-02 0.107D-02 0.331D-01 Coeff: 0.195D+00 0.304D+00 0.475D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=9.42D-08 DE= 1.27D-11 OVMax= 1.84D-07 SCF Done: E(RB+HF-LYP) = -1682.69093972 A.U. after 15 cycles Convg = 0.5750D-08 -V/T = 2.4851 S**2 = 0.0000 KE= 1.133076319365D+03 PE=-7.931408885996D+03 EE= 3.206474331400D+03 Leave Link 502 at Wed Apr 9 06:38:31 2008, MaxMem= 12582912 cpu: 281.5 (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= 2717 LenP2D= 10779. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:38:38 2008, MaxMem= 12582912 cpu: 19.6 (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 06:38:38 2008, MaxMem= 12582912 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 06:39:09 2008, MaxMem= 12582912 cpu: 93.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.24502926D-03 2.01121129D-01 1.93409906D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000018257 -0.000908888 -0.000920613 2 29 -0.002569795 0.001511090 0.011645087 3 29 -0.008904428 0.002414325 0.004375672 4 29 0.007100341 -0.003335474 0.005149415 5 29 -0.001165514 -0.003595582 -0.008858039 6 29 0.003179838 -0.005559261 0.005972727 7 29 0.008817264 0.013949741 -0.005093391 8 29 -0.003480669 -0.005626238 -0.006441535 9 6 -0.008304027 -0.004374351 -0.030025797 10 8 0.005308733 0.005524637 0.024196473 ------------------------------------------------------------------- Cartesian Forces: Max 0.030025797 RMS 0.009174768 Leave Link 716 at Wed Apr 9 06:39:09 2008, MaxMem= 12582912 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= 1.33D+00 RLast= 2.77D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01543 0.02202 0.02503 0.05072 0.06976 Eigenvalues --- 0.07960 0.08355 0.10742 0.11183 0.13043 Eigenvalues --- 0.14115 0.15176 0.16685 0.19548 0.19722 Eigenvalues --- 0.28788 0.30162 0.30501 0.41732 0.52144 Eigenvalues --- 0.63787 0.65651 1.28486 1.91878 RFO step: Lambda=-6.71957720D-03. Quartic linear search produced a step of 0.40545. TrRot= 0.000602 0.000539 0.000747 -1.229840 0.000409 1.230094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.66838 0.00002 0.00187 0.00224 0.00504 -0.66335 Y1 -0.73174 -0.00091 -0.00489 -0.00198 -0.00686 -0.73861 Z1 0.96442 -0.00092 -0.00167 0.00065 -0.00047 0.96395 X2 1.61025 -0.00257 -0.01986 -0.07266 -0.09080 1.51944 Y2 -4.68949 0.00151 0.00919 0.05560 0.06588 -4.62360 Z2 -0.45537 0.01165 -0.00036 0.03425 0.03265 -0.42272 X3 3.43051 -0.00890 -0.03188 -0.11707 -0.14839 3.28212 Y3 -0.61947 0.00241 0.00873 0.06811 0.07874 -0.54073 Z3 -1.42872 0.00438 0.01350 0.06005 0.07364 -1.35508 X4 -4.96788 0.00710 0.02730 0.08663 0.11452 -4.85336 Y4 -0.44962 -0.00334 -0.00872 -0.03246 -0.04150 -0.49112 Z4 -1.06129 0.00515 0.01679 0.06248 0.08049 -0.98080 X5 -1.02058 -0.00117 0.00264 -0.00672 -0.00255 -1.02313 Y5 -0.58264 -0.00360 -0.01586 -0.04615 -0.06388 -0.64652 Z5 5.70927 -0.00886 -0.03278 -0.10671 -0.13885 5.57041 X6 -1.93497 0.00318 0.01952 0.07606 0.09523 -1.83973 Y6 2.82427 -0.00556 -0.02002 -0.04966 -0.06892 2.75536 Z6 -1.93105 0.00597 0.02544 0.09473 0.12224 -1.80881 X7 -3.20892 0.00882 0.02092 0.07004 0.09299 -3.11593 Y7 -4.48678 0.01395 0.02362 0.09289 0.11537 -4.37141 Z7 2.37194 -0.00509 -0.01507 -0.04336 -0.05894 2.31300 X8 1.28789 -0.00348 -0.00701 -0.03398 -0.04059 1.24730 Y8 2.71494 -0.00563 -0.02596 -0.06215 -0.08858 2.62636 Z8 3.59131 -0.00644 -0.02831 -0.11206 -0.13879 3.45252 X9 3.12798 -0.00830 -0.02163 -0.07536 -0.09446 3.03352 Y9 -8.21164 -0.00437 0.01499 0.06742 0.08411 -8.12754 Z9 -0.94864 -0.03003 -0.02625 -0.02743 -0.05648 -1.00512 X10 3.05390 0.00531 0.00813 0.05828 0.06902 3.12292 Y10 -9.33134 0.00552 0.01892 -0.09569 -0.07435 -9.40569 Z10 -2.89773 0.02420 0.04870 0.03910 0.08450 -2.81323 Item Value Threshold Converged? Maximum Force 0.030026 0.000450 NO RMS Force 0.009175 0.000300 NO Maximum Displacement 0.148394 0.001800 NO RMS Displacement 0.083988 0.001200 NO Predicted change in Energy=-1.091394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:39:10 2008, MaxMem= 12582912 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 -0.351029 -0.390855 0.510103 2 29 0 0.804055 -2.446706 -0.223694 3 29 0 1.736822 -0.286145 -0.717076 4 29 0 -2.568286 -0.259892 -0.519015 5 29 0 -0.541420 -0.342125 2.947735 6 29 0 -0.973544 1.458071 -0.957180 7 29 0 -1.648880 -2.313249 1.223989 8 29 0 0.660043 1.389809 1.826995 9 6 0 1.605271 -4.300907 -0.531889 10 8 0 1.652577 -4.977278 -1.488695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.469656 0.000000 3 Cu 2.424057 2.404476 0.000000 4 Cu 2.447951 4.030143 4.309741 0.000000 5 Cu 2.445542 4.037020 4.315595 4.016629 0.000000 6 Cu 2.441100 4.352603 3.232030 2.384657 4.321551 7 Cu 2.426860 2.851401 4.397711 2.845988 2.843079 8 Cu 2.434592 4.352576 3.231187 4.318262 2.387293 9 C 4.494592 2.043279 4.021183 5.809349 5.691047 10 O 5.389332 2.953643 4.754916 6.403881 6.780868 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.408677 0.000000 8 Cu 3.228760 4.405381 0.000000 9 C 6.324317 4.198022 6.232338 0.000000 10 O 6.970849 5.035406 7.246980 1.172686 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): 0.2863420 0.2132978 0.2057792 Leave Link 202 at Wed Apr 9 06:39:10 2008, MaxMem= 12582912 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 1959.5540746328 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 06:39:10 2008, MaxMem= 12582912 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= 2717 LenP2D= 10910. 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 06:39:14 2008, MaxMem= 12582912 cpu: 8.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:39:14 2008, MaxMem= 12582912 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= -1440.44637408310 Leave Link 401 at Wed Apr 9 06:39:17 2008, MaxMem= 12582912 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. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68829194987 DIIS: error= 1.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68829194987 IErMin= 1 ErrMin= 1.40D-02 ErrMax= 1.40D-02 EMaxC= 1.00D-01 BMatC= 7.97D-03 BMatP= 7.97D-03 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.00D-02 MaxDP=2.11D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-02 CP: 1.01D+00 E= -1679.59112435887 Delta-E= 3.097167591000 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.08D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.68829194987 IErMin= 1 ErrMin= 1.40D-02 ErrMax= 1.08D-01 EMaxC= 1.00D+00 BMatC= 3.96D+00 BMatP= 7.97D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+01-0.521D-02 Coeff: 0.101D+01-0.521D-02 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.04D-03 MaxDP=1.58D-01 DE= 3.10D+00 OVMax= 1.30D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.73D-03 CP: 1.01D+00 1.28D-01 E= -1682.70178940580 Delta-E= -3.110665046926 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70178940580 IErMin= 3 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D+00 BMatC= 1.03D-03 BMatP= 7.97D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-01 0.938D-02 0.937D+00 Coeff: 0.536D-01 0.938D-02 0.937D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.16D-04 MaxDP=9.40D-03 DE=-3.11D+00 OVMax= 2.44D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.73D-04 CP: 1.01D+00 1.11D-01 9.46D-01 E= -1682.70049926751 Delta-E= 0.001290138282 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70178940580 IErMin= 3 ErrMin= 1.75D-03 ErrMax= 2.55D-03 EMaxC= 1.00D+00 BMatC= 2.43D-03 BMatP= 1.03D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.946D-02 0.675D+00 0.335D+00 Coeff: -0.195D-01 0.946D-02 0.675D+00 0.335D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=7.65D-03 DE= 1.29D-03 OVMax= 1.48D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-04 CP: 1.01D+00 1.21D-01 9.63D-01 4.58D-01 E= -1682.70269785862 Delta-E= -0.002198591101 Rises=F Damp=F DIIS: error= 5.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70269785862 IErMin= 5 ErrMin= 5.49D-04 ErrMax= 5.49D-04 EMaxC= 1.00D+00 BMatC= 1.90D-04 BMatP= 1.03D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.618D-02 0.353D+00 0.232D+00 0.426D+00 Coeff: -0.182D-01 0.618D-02 0.353D+00 0.232D+00 0.426D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=5.95D-03 DE=-2.20D-03 OVMax= 4.72D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.01D+00 1.30D-01 9.80D-01 4.09D-01 4.87D-01 E= -1682.70286057079 Delta-E= -0.000162712178 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70286057079 IErMin= 6 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D+00 BMatC= 1.81D-05 BMatP= 1.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.197D-02 0.834D-01 0.693D-01 0.259D+00 0.593D+00 Coeff: -0.667D-02 0.197D-02 0.834D-01 0.693D-01 0.259D+00 0.593D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=1.42D-03 DE=-1.63D-04 OVMax= 2.66D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.56D-05 CP: 1.01D+00 1.29D-01 9.78D-01 4.26D-01 5.55D-01 CP: 8.58D-01 E= -1682.70287097249 Delta-E= -0.000010401695 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70287097249 IErMin= 6 ErrMin= 2.80D-04 ErrMax= 3.25D-04 EMaxC= 1.00D+00 BMatC= 1.00D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.442D-03-0.792D-03 0.100D-01 0.127D+00 0.465D+00 Coeff-Com: 0.400D+00 Coeff: -0.123D-02 0.442D-03-0.792D-03 0.100D-01 0.127D+00 0.465D+00 Coeff: 0.400D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=7.23D-04 DE=-1.04D-05 OVMax= 9.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.01D+00 1.29D-01 9.79D-01 4.30D-01 5.79D-01 CP: 8.58D-01 5.57D-01 E= -1682.70287969084 Delta-E= -0.000008718353 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70287969084 IErMin= 8 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D+00 BMatC= 7.69D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03 0.530D-04-0.132D-01-0.387D-02 0.532D-01 0.241D+00 Coeff-Com: 0.270D+00 0.453D+00 Coeff: 0.277D-03 0.530D-04-0.132D-01-0.387D-02 0.532D-01 0.241D+00 Coeff: 0.270D+00 0.453D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=2.46D-04 DE=-8.72D-06 OVMax= 6.48D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.06D-06 CP: 1.01D+00 1.29D-01 9.77D-01 4.29D-01 5.86D-01 CP: 8.71D-01 5.15D-01 5.26D-01 E= -1682.70288045060 Delta-E= -0.000000759763 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70288045060 IErMin= 9 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D+00 BMatC= 6.58D-08 BMatP= 7.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.154D-04-0.830D-02-0.347D-02 0.200D-01 0.996D-01 Coeff-Com: 0.131D+00 0.292D+00 0.469D+00 Coeff: 0.275D-03-0.154D-04-0.830D-02-0.347D-02 0.200D-01 0.996D-01 Coeff: 0.131D+00 0.292D+00 0.469D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=7.55D-05 DE=-7.60D-07 OVMax= 9.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.01D+00 1.29D-01 9.78D-01 4.28D-01 5.90D-01 CP: 8.75D-01 5.14D-01 6.06D-01 7.77D-01 E= -1682.70288050416 Delta-E= -0.000000053560 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70288050416 IErMin=10 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D+00 BMatC= 1.41D-08 BMatP= 6.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D-04-0.286D-04-0.261D-02-0.149D-02 0.619D-03 0.105D-01 Coeff-Com: 0.277D-01 0.108D+00 0.340D+00 0.518D+00 Coeff: 0.975D-04-0.286D-04-0.261D-02-0.149D-02 0.619D-03 0.105D-01 Coeff: 0.277D-01 0.108D+00 0.340D+00 0.518D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.89D-05 DE=-5.36D-08 OVMax= 1.00D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.01D+00 1.29D-01 9.78D-01 4.29D-01 5.89D-01 CP: 8.74D-01 5.39D-01 5.89D-01 7.95D-01 7.93D-01 E= -1682.70288051814 Delta-E= -0.000000013980 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70288051814 IErMin=11 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D+00 BMatC= 1.90D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-04-0.165D-04-0.515D-03-0.385D-03-0.229D-02-0.732D-02 Coeff-Com: -0.231D-02 0.225D-01 0.115D+00 0.327D+00 0.548D+00 Coeff: 0.263D-04-0.165D-04-0.515D-03-0.385D-03-0.229D-02-0.732D-02 Coeff: -0.231D-02 0.225D-01 0.115D+00 0.327D+00 0.548D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=2.59D-05 DE=-1.40D-08 OVMax= 4.89D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.01D+00 1.29D-01 9.78D-01 4.29D-01 5.89D-01 CP: 8.77D-01 5.30D-01 6.20D-01 8.11D-01 8.24D-01 CP: 6.53D-01 E= -1682.70288052173 Delta-E= -0.000000003590 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70288052173 IErMin=12 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D+00 BMatC= 2.44D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-05-0.197D-05 0.290D-03 0.119D-03-0.816D-03-0.494D-02 Coeff-Com: -0.554D-02-0.977D-02-0.528D-02 0.347D-01 0.284D+00 0.707D+00 Coeff: -0.852D-05-0.197D-05 0.290D-03 0.119D-03-0.816D-03-0.494D-02 Coeff: -0.554D-02-0.977D-02-0.528D-02 0.347D-01 0.284D+00 0.707D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=7.72D-06 DE=-3.59D-09 OVMax= 1.25D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.01D+00 1.29D-01 9.78D-01 4.29D-01 5.90D-01 CP: 8.76D-01 5.32D-01 6.15D-01 8.33D-01 8.42D-01 CP: 7.48D-01 7.38D-01 E= -1682.70288052215 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70288052215 IErMin=13 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D+00 BMatC= 4.71D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-05-0.714D-06 0.206D-03 0.100D-03-0.443D-03-0.314D-02 Coeff-Com: -0.376D-02-0.725D-02-0.796D-02 0.103D-01 0.167D+00 0.482D+00 Coeff-Com: 0.363D+00 Coeff: -0.618D-05-0.714D-06 0.206D-03 0.100D-03-0.443D-03-0.314D-02 Coeff: -0.376D-02-0.725D-02-0.796D-02 0.103D-01 0.167D+00 0.482D+00 Coeff: 0.363D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=1.93D-06 DE=-4.18D-10 OVMax= 2.90D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.01D+00 1.29D-01 9.78D-01 4.29D-01 5.90D-01 CP: 8.76D-01 5.33D-01 6.16D-01 8.32D-01 8.48D-01 CP: 7.54D-01 7.18D-01 6.01D-01 E= -1682.70288052219 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 9.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70288052219 IErMin=14 ErrMin= 9.44D-08 ErrMax= 9.44D-08 EMaxC= 1.00D+00 BMatC= 5.71D-12 BMatP= 4.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05 0.253D-06 0.595D-04 0.401D-04-0.409D-04-0.531D-03 Coeff-Com: -0.818D-03-0.181D-02-0.565D-02-0.624D-02 0.210D-01 0.981D-01 Coeff-Com: 0.253D+00 0.643D+00 Coeff: -0.225D-05 0.253D-06 0.595D-04 0.401D-04-0.409D-04-0.531D-03 Coeff: -0.818D-03-0.181D-02-0.565D-02-0.624D-02 0.210D-01 0.981D-01 Coeff: 0.253D+00 0.643D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=6.82D-07 DE=-3.91D-11 OVMax= 1.68D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.01D+00 1.29D-01 9.78D-01 4.29D-01 5.90D-01 CP: 8.76D-01 5.33D-01 6.17D-01 8.31D-01 8.53D-01 CP: 7.52D-01 7.55D-01 6.42D-01 8.34D-01 E= -1682.70288052220 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70288052220 IErMin=15 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D+00 BMatC= 2.13D-12 BMatP= 5.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-06 0.261D-06 0.194D-04 0.203D-04 0.107D-04-0.994D-04 Coeff-Com: -0.258D-03-0.660D-03-0.303D-02-0.589D-02-0.873D-03 0.240D-01 Coeff-Com: 0.153D+00 0.479D+00 0.355D+00 Coeff: -0.742D-06 0.261D-06 0.194D-04 0.203D-04 0.107D-04-0.994D-04 Coeff: -0.258D-03-0.660D-03-0.303D-02-0.589D-02-0.873D-03 0.240D-01 Coeff: 0.153D+00 0.479D+00 0.355D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=5.54D-07 DE=-1.27D-11 OVMax= 6.88D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.01D+00 1.29D-01 9.78D-01 4.29D-01 5.90D-01 CP: 8.76D-01 5.33D-01 6.17D-01 8.32D-01 8.51D-01 CP: 7.57D-01 7.52D-01 6.80D-01 8.20D-01 6.01D-01 E= -1682.70288052220 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.70288052220 IErMin=16 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D+00 BMatC= 2.30D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-06 0.162D-06 0.364D-05 0.651D-05 0.130D-04 0.387D-04 Coeff-Com: -0.149D-04-0.140D-03-0.105D-02-0.314D-02-0.479D-02-0.286D-02 Coeff-Com: 0.598D-01 0.224D+00 0.250D+00 0.478D+00 Coeff: -0.162D-06 0.162D-06 0.364D-05 0.651D-05 0.130D-04 0.387D-04 Coeff: -0.149D-04-0.140D-03-0.105D-02-0.314D-02-0.479D-02-0.286D-02 Coeff: 0.598D-01 0.224D+00 0.250D+00 0.478D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=2.97D-07 DE= 5.46D-12 OVMax= 3.45D-07 SCF Done: E(RB+HF-LYP) = -1682.70288052 A.U. after 16 cycles Convg = 0.8355D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132851758697D+03 PE=-8.031605095939D+03 EE= 3.256496382086D+03 Leave Link 502 at Wed Apr 9 06:40:37 2008, MaxMem= 12582912 cpu: 310.9 (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= 2717 LenP2D= 10910. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:40:44 2008, MaxMem= 12582912 cpu: 19.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 06:40:45 2008, MaxMem= 12582912 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 06:41:09 2008, MaxMem= 12582912 cpu: 95.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 5.77113654D-02 3.43385608D-02 1.56279870D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000287488 -0.001384251 -0.001648215 2 29 -0.000489489 -0.004679370 0.010095339 3 29 -0.004252126 0.004408012 0.001691272 4 29 0.001538638 -0.004558338 0.003582485 5 29 -0.002510847 -0.004975846 -0.003298809 6 29 0.004113460 -0.000532176 0.003332995 7 29 0.005432308 0.009355569 -0.003190725 8 29 -0.000592035 -0.000581781 -0.005770407 9 6 -0.007454618 0.009067095 -0.006016492 10 8 0.003927222 -0.006118914 0.001222558 ------------------------------------------------------------------- Cartesian Forces: Max 0.010095339 RMS 0.004707872 Leave Link 716 at Wed Apr 9 06:41:10 2008, MaxMem= 12582912 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Trust test= 1.09D+00 RLast= 4.60D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.930 Quartic linear search produced a step of 1.30429. 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 -0.66335 0.00029 0.00657 0.00000 0.00657 -0.65678 Y1 -0.73861 -0.00138 -0.00895 0.00000 -0.00895 -0.74756 Z1 0.96395 -0.00165 -0.00061 0.00000 -0.00061 0.96335 X2 1.51944 -0.00049 -0.11843 0.00000 -0.11843 1.40101 Y2 -4.62360 -0.00468 0.08593 0.00000 0.08593 -4.53768 Z2 -0.42272 0.01010 0.04259 0.00000 0.04259 -0.38014 X3 3.28212 -0.00425 -0.19355 0.00000 -0.19355 3.08857 Y3 -0.54073 0.00441 0.10270 0.00000 0.10270 -0.43804 Z3 -1.35508 0.00169 0.09605 0.00000 0.09605 -1.25903 X4 -4.85336 0.00154 0.14937 0.00000 0.14937 -4.70398 Y4 -0.49112 -0.00456 -0.05413 0.00000 -0.05413 -0.54525 Z4 -0.98080 0.00358 0.10498 0.00000 0.10498 -0.87581 X5 -1.02313 -0.00251 -0.00333 0.00000 -0.00333 -1.02646 Y5 -0.64652 -0.00498 -0.08332 0.00000 -0.08332 -0.72984 Z5 5.57041 -0.00330 -0.18111 0.00000 -0.18111 5.38931 X6 -1.83973 0.00411 0.12421 0.00000 0.12421 -1.71552 Y6 2.75536 -0.00053 -0.08989 0.00000 -0.08989 2.66547 Z6 -1.80881 0.00333 0.15943 0.00000 0.15943 -1.64937 X7 -3.11593 0.00543 0.12129 0.00000 0.12129 -2.99464 Y7 -4.37141 0.00936 0.15047 0.00000 0.15047 -4.22093 Z7 2.31300 -0.00319 -0.07687 0.00000 -0.07687 2.23613 X8 1.24730 -0.00059 -0.05294 0.00000 -0.05294 1.19436 Y8 2.62636 -0.00058 -0.11554 0.00000 -0.11554 2.51082 Z8 3.45252 -0.00577 -0.18102 0.00000 -0.18102 3.27150 X9 3.03352 -0.00745 -0.12320 0.00000 -0.12320 2.91032 Y9 -8.12754 0.00907 0.10970 0.00000 0.10970 -8.01784 Z9 -1.00512 -0.00602 -0.07367 0.00000 -0.07367 -1.07879 X10 3.12292 0.00393 0.09002 0.00000 0.09002 3.21294 Y10 -9.40569 -0.00612 -0.09697 0.00000 -0.09697 -9.50267 Z10 -2.81323 0.00122 0.11021 0.00000 0.11021 -2.70301 Item Value Threshold Converged? Maximum Force 0.010095 0.000450 NO RMS Force 0.004708 0.000300 NO Maximum Displacement 0.193549 0.001800 NO RMS Displacement 0.109545 0.001200 NO Predicted change in Energy=-5.919996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:41:10 2008, MaxMem= 12582912 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 -0.347553 -0.395593 0.509782 2 29 0 0.741384 -2.401235 -0.201159 3 29 0 1.634400 -0.231800 -0.666247 4 29 0 -2.489241 -0.288535 -0.463461 5 29 0 -0.543181 -0.386215 2.851899 6 29 0 -0.907813 1.410504 -0.872811 7 29 0 -1.584697 -2.233622 1.183311 8 29 0 0.632026 1.328670 1.731204 9 6 0 1.540075 -4.242856 -0.570872 10 8 0 1.700212 -5.028594 -1.430373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.390359 0.000000 3 Cu 2.310414 2.391701 0.000000 4 Cu 2.354886 3.869010 4.129014 0.000000 5 Cu 2.350291 3.877057 4.140417 3.845555 0.000000 6 Cu 2.342529 4.207175 3.033592 2.356951 4.151460 7 Cu 2.315711 2.712103 4.217907 2.704333 2.698491 8 Cu 2.329063 4.202163 3.031105 4.144179 2.361758 9 C 4.419545 2.041118 4.013298 5.646554 5.561384 10 O 5.424227 3.055051 4.857721 6.399578 6.702414 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.238569 0.000000 8 Cu 3.026334 4.231309 0.000000 9 C 6.167966 4.108330 6.096393 0.000000 10 O 6.969553 5.043198 7.179930 1.175488 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): 0.3116120 0.2278013 0.2170017 Leave Link 202 at Wed Apr 9 06:41:10 2008, MaxMem= 12582912 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 2029.8006389562 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 06:41:10 2008, MaxMem= 12582912 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= 2718 LenP2D= 11147. 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= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:41:14 2008, MaxMem= 12582912 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:41:14 2008, MaxMem= 12582912 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= -1477.18216652705 Leave Link 401 at Wed Apr 9 06:41:16 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68190084266 DIIS: error= 1.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68190084266 IErMin= 1 ErrMin= 1.96D-02 ErrMax= 1.96D-02 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.58D-02 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.19D-02 MaxDP=3.96D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-02 CP: 1.03D+00 E= -1679.60211287669 Delta-E= 3.079787965978 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.10D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.68190084266 IErMin= 1 ErrMin= 1.96D-02 ErrMax= 1.10D-01 EMaxC= 1.00D+00 BMatC= 3.99D+00 BMatP= 1.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+01-0.708D-02 Coeff: 0.101D+01-0.708D-02 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.39D-03 MaxDP=2.21D-01 DE= 3.08D+00 OVMax= 1.41D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.52D-03 CP: 1.01D+00 2.15D-01 E= -1682.70543913637 Delta-E= -3.103326259679 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70543913637 IErMin= 3 ErrMin= 2.75D-03 ErrMax= 2.75D-03 EMaxC= 1.00D+00 BMatC= 2.31D-03 BMatP= 1.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-01 0.141D-01 0.919D+00 Coeff: 0.669D-01 0.141D-01 0.919D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=2.45D-02 DE=-3.10D+00 OVMax= 4.13D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.33D-04 CP: 1.01D+00 1.79D-01 9.20D-01 E= -1682.70131389476 Delta-E= 0.004125241606 Rises=F Damp=F DIIS: error= 4.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70543913637 IErMin= 3 ErrMin= 2.75D-03 ErrMax= 4.13D-03 EMaxC= 1.00D+00 BMatC= 6.80D-03 BMatP= 2.31D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.151D-01 0.698D+00 0.300D+00 Coeff: -0.129D-01 0.151D-01 0.698D+00 0.300D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=1.26D-02 DE= 4.13D-03 OVMax= 2.44D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.47D-04 CP: 1.01D+00 1.96D-01 9.42D-01 4.80D-01 E= -1682.70736350945 Delta-E= -0.006049614688 Rises=F Damp=F DIIS: error= 8.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70736350945 IErMin= 5 ErrMin= 8.69D-04 ErrMax= 8.69D-04 EMaxC= 1.00D+00 BMatC= 4.64D-04 BMatP= 2.31D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.101D-01 0.376D+00 0.208D+00 0.422D+00 Coeff: -0.160D-01 0.101D-01 0.376D+00 0.208D+00 0.422D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=7.52D-03 DE=-6.05D-03 OVMax= 9.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.01D+00 2.09D-01 9.60D-01 3.99D-01 5.79D-01 E= -1682.70779230804 Delta-E= -0.000428798593 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70779230804 IErMin= 6 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D+00 BMatC= 2.33D-05 BMatP= 4.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.191D-02 0.428D-01 0.338D-01 0.201D+00 0.724D+00 Coeff: -0.339D-02 0.191D-02 0.428D-01 0.338D-01 0.201D+00 0.724D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.02D-05 MaxDP=1.93D-03 DE=-4.29D-04 OVMax= 5.48D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.98D-05 CP: 1.01D+00 2.10D-01 9.63D-01 4.19D-01 5.77D-01 CP: 8.07D-01 E= -1682.70779998195 Delta-E= -0.000007673911 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70779998195 IErMin= 7 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D+00 BMatC= 1.67D-05 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-03 0.414D-03-0.407D-02 0.235D-02 0.100D+00 0.542D+00 Coeff-Com: 0.360D+00 Coeff: -0.806D-03 0.414D-03-0.407D-02 0.235D-02 0.100D+00 0.542D+00 Coeff: 0.360D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=1.32D-03 DE=-7.67D-06 OVMax= 2.30D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.01D+00 2.09D-01 9.61D-01 4.20D-01 6.22D-01 CP: 8.49D-01 4.04D-01 E= -1682.70782049051 Delta-E= -0.000020508558 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70782049051 IErMin= 8 ErrMin= 8.09D-05 ErrMax= 8.09D-05 EMaxC= 1.00D+00 BMatC= 2.35D-06 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03 0.161D-04-0.130D-01-0.533D-02 0.477D-01 0.307D+00 Coeff-Com: 0.272D+00 0.391D+00 Coeff: 0.110D-03 0.161D-04-0.130D-01-0.533D-02 0.477D-01 0.307D+00 Coeff: 0.272D+00 0.391D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.60D-04 DE=-2.05D-05 OVMax= 9.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.63D-06 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.21D-01 CP: 8.67D-01 4.02D-01 5.96D-01 E= -1682.70782277972 Delta-E= -0.000002289206 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70782277972 IErMin= 9 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D+00 BMatC= 7.07D-08 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.382D-04-0.602D-02-0.364D-02 0.143D-01 0.970D-01 Coeff-Com: 0.111D+00 0.185D+00 0.603D+00 Coeff: 0.104D-03-0.382D-04-0.602D-02-0.364D-02 0.143D-01 0.970D-01 Coeff: 0.111D+00 0.185D+00 0.603D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=1.28D-04 DE=-2.29D-06 OVMax= 2.21D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.83D-06 CP: 1.01D+00 2.09D-01 9.61D-01 4.19D-01 6.27D-01 CP: 8.62D-01 4.30D-01 5.34D-01 8.37D-01 E= -1682.70782288055 Delta-E= -0.000000100831 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70782288055 IErMin=10 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D+00 BMatC= 3.26D-08 BMatP= 7.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-04-0.361D-04-0.282D-02-0.190D-02 0.317D-02 0.216D-01 Coeff-Com: 0.353D-01 0.749D-01 0.449D+00 0.421D+00 Coeff: 0.705D-04-0.361D-04-0.282D-02-0.190D-02 0.317D-02 0.216D-01 Coeff: 0.353D-01 0.749D-01 0.449D+00 0.421D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.08D-04 DE=-1.01D-07 OVMax= 5.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.26D-01 CP: 8.65D-01 4.32D-01 5.68D-01 8.74D-01 7.77D-01 E= -1682.70782290676 Delta-E= -0.000000026209 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70782290676 IErMin=11 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D+00 BMatC= 8.42D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.206D-04-0.322D-03-0.410D-03-0.217D-02-0.124D-01 Coeff-Com: -0.510D-02 0.107D-01 0.192D+00 0.335D+00 0.482D+00 Coeff: 0.153D-04-0.206D-04-0.322D-03-0.410D-03-0.217D-02-0.124D-01 Coeff: -0.510D-02 0.107D-01 0.192D+00 0.335D+00 0.482D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.76D-05 DE=-2.62D-08 OVMax= 4.34D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.26D-01 CP: 8.66D-01 4.26D-01 5.77D-01 9.05D-01 7.59D-01 CP: 6.95D-01 E= -1682.70782291603 Delta-E= -0.000000009280 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70782291603 IErMin=12 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D+00 BMatC= 7.83D-10 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-05-0.781D-05 0.836D-04 0.379D-04-0.133D-02-0.927D-02 Coeff-Com: -0.613D-02-0.163D-02 0.552D-01 0.153D+00 0.274D+00 0.536D+00 Coeff: 0.414D-05-0.781D-05 0.836D-04 0.379D-04-0.133D-02-0.927D-02 Coeff: -0.613D-02-0.163D-02 0.552D-01 0.153D+00 0.274D+00 0.536D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=1.59D-05 DE=-9.28D-09 OVMax= 1.01D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.26D-01 CP: 8.66D-01 4.27D-01 5.81D-01 9.18D-01 7.86D-01 CP: 6.85D-01 7.45D-01 E= -1682.70782291637 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70782291637 IErMin=13 ErrMin= 9.96D-07 ErrMax= 9.96D-07 EMaxC= 1.00D+00 BMatC= 4.41D-10 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-05-0.574D-06 0.206D-03 0.173D-03-0.468D-03-0.435D-02 Coeff-Com: -0.345D-02-0.424D-02-0.108D-01 0.345D-01 0.878D-01 0.450D+00 Coeff-Com: 0.451D+00 Coeff: -0.388D-05-0.574D-06 0.206D-03 0.173D-03-0.468D-03-0.435D-02 Coeff: -0.345D-02-0.424D-02-0.108D-01 0.345D-01 0.878D-01 0.450D+00 Coeff: 0.451D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=7.66D-06 DE=-3.39D-10 OVMax= 8.66D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.26D-01 CP: 8.65D-01 4.28D-01 5.79D-01 9.21D-01 8.01D-01 CP: 6.78D-01 8.25D-01 5.37D-01 E= -1682.70782291687 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70782291687 IErMin=14 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D+00 BMatC= 7.86D-12 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.405D-06 0.563D-04 0.565D-04-0.387D-04-0.804D-03 Coeff-Com: -0.739D-03-0.109D-02-0.791D-02-0.272D-02 0.111D-01 0.100D+00 Coeff-Com: 0.168D+00 0.734D+00 Coeff: -0.118D-05 0.405D-06 0.563D-04 0.565D-04-0.387D-04-0.804D-03 Coeff: -0.739D-03-0.109D-02-0.791D-02-0.272D-02 0.111D-01 0.100D+00 Coeff: 0.168D+00 0.734D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=3.12D-06 DE=-4.99D-10 OVMax= 3.43D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.26D-01 CP: 8.65D-01 4.27D-01 5.81D-01 9.21D-01 8.04D-01 CP: 6.98D-01 8.10D-01 5.92D-01 7.75D-01 E= -1682.70782291686 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.70782291687 IErMin=15 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D+00 BMatC= 1.78D-12 BMatP= 7.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-06 0.327D-06 0.874D-05 0.124D-04 0.198D-04-0.177D-05 Coeff-Com: -0.284D-04-0.337D-03-0.301D-02-0.550D-02-0.304D-02 0.783D-02 Coeff-Com: 0.364D-01 0.402D+00 0.566D+00 Coeff: -0.153D-06 0.327D-06 0.874D-05 0.124D-04 0.198D-04-0.177D-05 Coeff: -0.284D-04-0.337D-03-0.301D-02-0.550D-02-0.304D-02 0.783D-02 Coeff: 0.364D-01 0.402D+00 0.566D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=1.06D-06 DE= 1.05D-11 OVMax= 1.42D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.01D+00 2.09D-01 9.61D-01 4.18D-01 6.26D-01 CP: 8.65D-01 4.28D-01 5.80D-01 9.22D-01 8.03D-01 CP: 6.99D-01 8.27D-01 5.86D-01 8.57D-01 7.07D-01 E= -1682.70782291687 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.70782291687 IErMin=16 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D+00 BMatC= 2.28D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-06 0.123D-06-0.316D-05-0.370D-05 0.118D-04 0.871D-04 Coeff-Com: 0.642D-04-0.348D-04-0.174D-03-0.195D-02-0.255D-02-0.108D-01 Coeff-Com: -0.359D-02 0.928D-01 0.276D+00 0.650D+00 Coeff: 0.105D-06 0.123D-06-0.316D-05-0.370D-05 0.118D-04 0.871D-04 Coeff: 0.642D-04-0.348D-04-0.174D-03-0.195D-02-0.255D-02-0.108D-01 Coeff: -0.359D-02 0.928D-01 0.276D+00 0.650D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=2.21D-07 DE=-4.55D-12 OVMax= 3.60D-07 SCF Done: E(RB+HF-LYP) = -1682.70782292 A.U. after 16 cycles Convg = 0.8490D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132483438534D+03 PE=-8.171050482599D+03 EE= 3.326058582192D+03 Leave Link 502 at Wed Apr 9 06:42:43 2008, MaxMem= 12582912 cpu: 327.6 (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= 2718 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:42:49 2008, MaxMem= 12582912 cpu: 20.9 (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 06:42:49 2008, MaxMem= 12582912 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 06:43:15 2008, MaxMem= 12582912 cpu: 98.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 9.32060715D-02-8.70379275D-02 1.30926377D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000134849 -0.003045753 -0.002598816 2 29 0.003616175 -0.014673460 0.006216228 3 29 0.005507610 0.007386608 -0.003955875 4 29 -0.008505701 -0.005697088 -0.000002005 5 29 -0.004200385 -0.006376480 0.007356741 6 29 0.004727343 0.008655802 -0.001829821 7 29 -0.001757797 -0.000782942 0.000659545 8 29 0.004742108 0.008921123 -0.003034385 9 6 -0.005756282 0.002566471 -0.010908000 10 8 0.001492081 0.003045718 0.008096387 ------------------------------------------------------------------- Cartesian Forces: Max 0.014673460 RMS 0.005923537 Leave Link 716 at Wed Apr 9 06:43:15 2008, MaxMem= 12582912 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 Eigenvalues --- 0.01643 0.02461 0.03296 0.04547 0.06988 Eigenvalues --- 0.07955 0.08330 0.10725 0.11169 0.13005 Eigenvalues --- 0.14124 0.15095 0.16648 0.19544 0.19735 Eigenvalues --- 0.28771 0.30100 0.30542 0.41658 0.52157 Eigenvalues --- 0.63787 0.65650 1.28341 1.91498 RFO step: Lambda=-2.26892611D-03. Quartic linear search produced a step of -0.16204. TrRot= 0.000550 -0.000397 -0.000172 -0.993548 0.000290 0.993664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65678 0.00013 -0.00106 0.00243 0.00216 -0.65462 Y1 -0.74756 -0.00305 0.00145 -0.00546 -0.00472 -0.75228 Z1 0.96335 -0.00260 0.00010 -0.00383 -0.00398 0.95936 X2 1.40101 0.00362 0.01919 -0.01358 0.00663 1.40764 Y2 -4.53768 -0.01467 -0.01392 -0.02146 -0.03552 -4.57320 Z2 -0.38014 0.00622 -0.00690 0.00775 -0.00065 -0.38079 X3 3.08857 0.00551 0.03136 0.00258 0.03434 3.12291 Y3 -0.43804 0.00739 -0.01664 0.03220 0.01583 -0.42220 Z3 -1.25903 -0.00396 -0.01556 -0.01281 -0.02914 -1.28816 X4 -4.70398 -0.00851 -0.02420 -0.01243 -0.03617 -4.74015 Y4 -0.54525 -0.00570 0.00877 -0.01949 -0.01145 -0.55671 Z4 -0.87581 0.00000 -0.01701 0.00638 -0.01019 -0.88600 X5 -1.02646 -0.00420 0.00054 -0.00705 -0.00502 -1.03148 Y5 -0.72984 -0.00638 0.01350 -0.03367 -0.02200 -0.75184 Z5 5.38931 0.00736 0.02935 0.00423 0.03339 5.42270 X6 -1.71552 0.00473 -0.02013 0.02430 0.00415 -1.71137 Y6 2.66547 0.00866 0.01457 0.02849 0.04286 2.70833 Z6 -1.64937 -0.00183 -0.02583 0.01751 -0.00757 -1.65694 X7 -2.99464 -0.00176 -0.01965 0.00043 -0.01783 -3.01247 Y7 -4.22093 -0.00078 -0.02438 -0.00132 -0.02699 -4.24793 Z7 2.23613 0.00066 0.01246 -0.00691 0.00482 2.24095 X8 1.19436 0.00474 0.00858 0.00940 0.01876 1.21311 Y8 2.51082 0.00892 0.01872 0.01797 0.03564 2.54646 Z8 3.27150 -0.00303 0.02933 -0.02770 0.00189 3.27339 X9 2.91032 -0.00576 0.01996 -0.04146 -0.02018 2.89013 Y9 -8.01784 0.00257 -0.01778 0.02502 0.00744 -8.01039 Z9 -1.07879 -0.01091 0.01194 -0.00565 0.00371 -1.07508 X10 3.21294 0.00149 -0.01459 0.02653 0.01317 3.22610 Y10 -9.50267 0.00305 0.01571 -0.01743 -0.00109 -9.50375 Z10 -2.70301 0.00810 -0.01786 0.02858 0.00773 -2.69529 Item Value Threshold Converged? Maximum Force 0.014673 0.000450 NO RMS Force 0.005924 0.000300 NO Maximum Displacement 0.042860 0.001800 NO RMS Displacement 0.020094 0.001200 NO Predicted change in Energy=-1.483574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:43:16 2008, MaxMem= 12582912 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 -0.346411 -0.398090 0.507673 2 29 0 0.744891 -2.420033 -0.201505 3 29 0 1.652572 -0.223421 -0.681667 4 29 0 -2.508379 -0.294596 -0.468853 5 29 0 -0.545836 -0.397859 2.869567 6 29 0 -0.905619 1.433185 -0.876815 7 29 0 -1.594133 -2.247906 1.185860 8 29 0 0.641951 1.347531 1.732202 9 6 0 1.529393 -4.238916 -0.568906 10 8 0 1.707180 -5.029170 -1.426284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.404606 0.000000 3 Cu 2.332589 2.424777 0.000000 4 Cu 2.374535 3.895218 4.166997 0.000000 5 Cu 2.370298 3.897005 4.180274 3.873924 0.000000 6 Cu 2.362856 4.245883 3.053975 2.391756 4.185396 7 Cu 2.332074 2.724967 4.257615 2.718335 2.712281 8 Cu 2.350218 4.236079 3.052214 4.179211 2.398087 9 C 4.407903 2.014637 4.018966 5.645465 5.557283 10 O 5.422576 3.038697 4.863400 6.411225 6.706673 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.275408 0.000000 8 Cu 3.034679 4.269160 0.000000 9 C 6.180358 4.098748 6.106640 0.000000 10 O 6.992186 5.045532 7.195350 1.179494 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): 0.3065507 0.2257116 0.2142122 Leave Link 202 at Wed Apr 9 06:43:16 2008, MaxMem= 12582912 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 2015.3920966166 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 06:43:16 2008, MaxMem= 12582912 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= 2717 LenP2D= 11087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:43:20 2008, MaxMem= 12582912 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:43:20 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1469.56004486760 Leave Link 401 at Wed Apr 9 06:43:23 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.70939186930 DIIS: error= 4.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70939186930 IErMin= 1 ErrMin= 4.57D-03 ErrMax= 4.57D-03 EMaxC= 1.00D-01 BMatC= 5.96D-04 BMatP= 5.96D-04 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.39D-04 MaxDP=5.25D-02 OVMax= 7.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.60D-04 CP: 9.98D-01 E= -1682.70965036407 Delta-E= -0.000258494769 Rises=F Damp=T DIIS: error= 2.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70965036407 IErMin= 2 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 5.96D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: -0.244D+00 0.124D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.239D+00 0.124D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=1.49D-02 DE=-2.58D-04 OVMax= 3.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.43D-04 CP: 9.97D-01 1.87D+00 E= -1682.70974028023 Delta-E= -0.000089916158 Rises=F Damp=F DIIS: error= 9.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70974028023 IErMin= 3 ErrMin= 9.63D-04 ErrMax= 9.63D-04 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.507D+00 0.102D+01 0.485D+00 Coeff-En: 0.000D+00 0.324D+00 0.676D+00 Coeff: -0.124D+00 0.494D+00 0.630D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=1.09D-02 DE=-8.99D-05 OVMax= 5.43D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 9.96D-01 1.88D+00 -1.15D-01 E= -1682.70958481747 Delta-E= 0.000155462762 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70974028023 IErMin= 3 ErrMin= 9.63D-04 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.236D+00 0.459D+00 0.525D+00 0.252D+00 Coeff-En: 0.000D+00 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.536D-01 0.104D+00 0.572D+00 0.377D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=6.16D-03 DE= 1.55D-04 OVMax= 4.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.02D-05 CP: 9.96D-01 1.97D+00 4.20D-01 9.62D-02 E= -1682.70996320378 Delta-E= -0.000378386309 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70996320378 IErMin= 5 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.871D-01 0.159D+00 0.429D+00 0.268D+00 0.231D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.868D-01 0.159D+00 0.428D+00 0.267D+00 0.233D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=2.08D-03 DE=-3.78D-04 OVMax= 6.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.96D-01 1.92D+00 5.09D-01 2.67D-01 4.95D-01 E= -1682.70998038052 Delta-E= -0.000017176742 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70998038052 IErMin= 6 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-02-0.180D-01 0.109D+00 0.858D-01 0.106D+00 0.709D+00 Coeff: 0.711D-02-0.180D-01 0.109D+00 0.858D-01 0.106D+00 0.709D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=1.53D-04 DE=-1.72D-05 OVMax= 3.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 9.96D-01 1.93D+00 5.10D-01 2.61D-01 5.11D-01 CP: 9.49D-01 E= -1682.70998040468 Delta-E= -0.000000024162 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70998040468 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01-0.309D-01 0.162D-01 0.222D-01 0.352D-01 0.551D+00 Coeff-Com: 0.392D+00 Coeff: 0.150D-01-0.309D-01 0.162D-01 0.222D-01 0.352D-01 0.551D+00 Coeff: 0.392D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=8.84D-05 DE=-2.42D-08 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 9.96D-01 1.92D+00 5.11D-01 2.74D-01 5.20D-01 CP: 9.75D-01 5.73D-01 E= -1682.70998051108 Delta-E= -0.000000106403 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70998051108 IErMin= 8 ErrMin= 5.53D-06 ErrMax= 5.53D-06 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.218D-01-0.700D-02 0.232D-02 0.796D-02 0.291D+00 Coeff-Com: 0.284D+00 0.432D+00 Coeff: 0.110D-01-0.218D-01-0.700D-02 0.232D-02 0.796D-02 0.291D+00 Coeff: 0.284D+00 0.432D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.81D-05 DE=-1.06D-07 OVMax= 6.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 9.96D-01 1.92D+00 5.10D-01 2.76D-01 5.18D-01 CP: 1.00D+00 5.96D-01 6.90D-01 E= -1682.70998052216 Delta-E= -0.000000011079 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70998052216 IErMin= 9 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-02-0.105D-01-0.860D-02-0.263D-02-0.723D-03 0.111D+00 Coeff-Com: 0.135D+00 0.305D+00 0.466D+00 Coeff: 0.534D-02-0.105D-01-0.860D-02-0.263D-02-0.723D-03 0.111D+00 Coeff: 0.135D+00 0.305D+00 0.466D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=1.39D-05 DE=-1.11D-08 OVMax= 1.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 9.96D-01 1.92D+00 5.10D-01 2.75D-01 5.21D-01 CP: 1.02D+00 6.14D-01 6.88D-01 9.58D-01 E= -1682.70998052343 Delta-E= -0.000000001266 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70998052343 IErMin=10 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.224D-02-0.468D-02-0.258D-02-0.246D-02 0.129D-01 Coeff-Com: 0.278D-01 0.131D+00 0.341D+00 0.498D+00 Coeff: 0.119D-02-0.224D-02-0.468D-02-0.258D-02-0.246D-02 0.129D-01 Coeff: 0.278D-01 0.131D+00 0.341D+00 0.498D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.80D-06 DE=-1.27D-09 OVMax= 1.64D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 9.96D-01 1.92D+00 5.10D-01 2.75D-01 5.22D-01 CP: 1.02D+00 6.27D-01 7.14D-01 9.05D-01 9.10D-01 E= -1682.70998052373 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70998052373 IErMin=11 ErrMin= 5.36D-07 ErrMax= 5.36D-07 EMaxC= 1.00D-01 BMatC= 6.65D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.577D-03-0.153D-02-0.131D-02-0.157D-02-0.120D-01 Coeff-Com: -0.108D-01 0.282D-01 0.121D+00 0.350D+00 0.527D+00 Coeff: -0.265D-03 0.577D-03-0.153D-02-0.131D-02-0.157D-02-0.120D-01 Coeff: -0.108D-01 0.282D-01 0.121D+00 0.350D+00 0.527D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.75D-06 DE=-2.96D-10 OVMax= 5.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.95D-08 CP: 9.96D-01 1.92D+00 5.10D-01 2.75D-01 5.23D-01 CP: 1.02D+00 6.25D-01 7.32D-01 9.28D-01 8.82D-01 CP: 8.02D-01 E= -1682.70998052379 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70998052379 IErMin=12 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.713D-03-0.327D-03-0.486D-03-0.692D-03-0.959D-02 Coeff-Com: -0.108D-01-0.302D-03 0.350D-01 0.172D+00 0.380D+00 0.435D+00 Coeff: -0.350D-03 0.713D-03-0.327D-03-0.486D-03-0.692D-03-0.959D-02 Coeff: -0.108D-01-0.302D-03 0.350D-01 0.172D+00 0.380D+00 0.435D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=1.24D-06 DE=-6.50D-11 OVMax= 1.75D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 9.96D-01 1.92D+00 5.11D-01 2.75D-01 5.23D-01 CP: 1.02D+00 6.23D-01 7.40D-01 9.51D-01 9.00D-01 CP: 8.31D-01 7.55D-01 E= -1682.70998052381 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70998052381 IErMin=13 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03 0.418D-03 0.187D-03-0.743D-05-0.894D-04-0.447D-02 Coeff-Com: -0.551D-02-0.103D-01-0.398D-02 0.367D-01 0.153D+00 0.310D+00 Coeff-Com: 0.524D+00 Coeff: -0.211D-03 0.418D-03 0.187D-03-0.743D-05-0.894D-04-0.447D-02 Coeff: -0.551D-02-0.103D-01-0.398D-02 0.367D-01 0.153D+00 0.310D+00 Coeff: 0.524D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=8.03D-07 DE=-2.05D-11 OVMax= 1.57D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 9.96D-01 1.92D+00 5.10D-01 2.75D-01 5.22D-01 CP: 1.02D+00 6.26D-01 7.38D-01 9.57D-01 9.19D-01 CP: 8.42D-01 7.55D-01 6.45D-01 E= -1682.70998052381 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70998052381 IErMin=14 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-04 0.111D-03 0.119D-03 0.456D-04 0.391D-04-0.960D-03 Coeff-Com: -0.134D-02-0.426D-02-0.487D-02-0.185D-02 0.295D-01 0.684D-01 Coeff-Com: 0.232D+00 0.683D+00 Coeff: -0.572D-04 0.111D-03 0.119D-03 0.456D-04 0.391D-04-0.960D-03 Coeff: -0.134D-02-0.426D-02-0.487D-02-0.185D-02 0.295D-01 0.684D-01 Coeff: 0.232D+00 0.683D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=1.91D-07 DE= 4.55D-13 OVMax= 3.95D-07 SCF Done: E(RB+HF-LYP) = -1682.70998052 A.U. after 14 cycles Convg = 0.8080D-08 -V/T = 2.4858 S**2 = 0.0000 KE= 1.132513341589D+03 PE=-8.142393863413D+03 EE= 3.311778444684D+03 Leave Link 502 at Wed Apr 9 06:44:44 2008, MaxMem= 12582912 cpu: 279.5 (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= 2717 LenP2D= 11087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:44:51 2008, MaxMem= 12582912 cpu: 20.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 06:44:51 2008, MaxMem= 12582912 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 06:45:18 2008, MaxMem= 12582912 cpu: 98.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.35022504D-02-7.14084148D-02 1.40769469D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000601542 -0.002102567 -0.002685420 2 29 0.003093021 -0.009727766 0.006657665 3 29 0.002151921 0.004836594 -0.002004808 4 29 -0.004603105 -0.003819737 0.000390892 5 29 -0.002577282 -0.004396899 0.003724136 6 29 0.003294328 0.004832549 0.000138531 7 29 -0.000517109 0.001251996 0.000015110 8 29 0.002116504 0.004988156 -0.002973418 9 6 -0.003897503 -0.003462782 -0.016470613 10 8 0.000337685 0.007600457 0.013207924 ------------------------------------------------------------------- Cartesian Forces: Max 0.016470613 RMS 0.005395644 Leave Link 716 at Wed Apr 9 06:45:18 2008, MaxMem= 12582912 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 Trust test= 1.45D+00 RLast= 1.10D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01637 0.02454 0.03376 0.04121 0.06453 Eigenvalues --- 0.07998 0.08293 0.10717 0.11198 0.12229 Eigenvalues --- 0.13181 0.14767 0.16193 0.18387 0.19546 Eigenvalues --- 0.26135 0.28819 0.30233 0.37892 0.52109 Eigenvalues --- 0.63787 0.65562 1.28188 1.91062 RFO step: Lambda=-2.57428949D-03. Quartic linear search produced a step of 1.32261. TrRot= 0.001924 -0.003363 -0.000997 0.162751 -0.000055 -0.162561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65462 0.00060 0.00285 0.00882 0.01369 -0.64093 Y1 -0.75228 -0.00210 -0.00624 -0.01092 -0.02066 -0.77294 Z1 0.95936 -0.00269 -0.00527 -0.00333 -0.00964 0.94972 X2 1.40764 0.00309 0.00877 -0.02968 -0.01810 1.38954 Y2 -4.57320 -0.00973 -0.04698 0.00413 -0.04595 -4.61915 Z2 -0.38079 0.00666 -0.00087 0.03237 0.03054 -0.35025 X3 3.12291 0.00215 0.04542 -0.04770 -0.00022 3.12269 Y3 -0.42220 0.00484 0.02094 0.02956 0.04775 -0.37446 Z3 -1.28816 -0.00200 -0.03854 0.02121 -0.01817 -1.30633 X4 -4.74015 -0.00460 -0.04783 0.04335 -0.00239 -4.74254 Y4 -0.55671 -0.00382 -0.01515 -0.03141 -0.05081 -0.60752 Z4 -0.88600 0.00039 -0.01348 0.01918 0.00444 -0.88156 X5 -1.03148 -0.00258 -0.00663 -0.00006 -0.00491 -1.03639 Y5 -0.75184 -0.00440 -0.02910 -0.03657 -0.06928 -0.82113 Z5 5.42270 0.00372 0.04416 -0.05184 -0.00874 5.41395 X6 -1.71137 0.00329 0.00548 0.05039 0.05736 -1.65401 Y6 2.70833 0.00483 0.05669 -0.01713 0.03589 2.74422 Z6 -1.65694 0.00014 -0.01001 0.05807 0.04700 -1.60994 X7 -3.01247 -0.00052 -0.02358 0.03216 0.01119 -3.00128 Y7 -4.24793 0.00125 -0.03570 0.03134 -0.00832 -4.25625 Z7 2.24095 0.00002 0.00637 -0.01988 -0.01471 2.22624 X8 1.21311 0.00212 0.02481 -0.02291 0.00316 1.21627 Y8 2.54646 0.00499 0.04714 -0.02142 0.02256 2.56903 Z8 3.27339 -0.00297 0.00249 -0.07748 -0.07590 3.19749 X9 2.89013 -0.00390 -0.02670 -0.03651 -0.05972 2.83042 Y9 -8.01039 -0.00346 0.00985 0.03856 0.04559 -7.96480 Z9 -1.07508 -0.01647 0.00491 -0.01206 -0.00807 -1.08314 X10 3.22610 0.00034 0.01742 -0.02135 -0.00008 3.22603 Y10 -9.50375 0.00760 -0.00144 0.04740 0.04323 -9.46052 Z10 -2.69529 0.01321 0.01022 0.04393 0.05324 -2.64204 Item Value Threshold Converged? Maximum Force 0.016471 0.000450 NO RMS Force 0.005396 0.000300 NO Maximum Displacement 0.075898 0.001800 NO RMS Displacement 0.035631 0.001200 NO Predicted change in Energy=-9.908894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:45:18 2008, MaxMem= 12582912 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 -0.339165 -0.409022 0.502571 2 29 0 0.735315 -2.444350 -0.185345 3 29 0 1.652457 -0.198154 -0.691280 4 29 0 -2.509645 -0.321484 -0.466501 5 29 0 -0.548434 -0.434522 2.864940 6 29 0 -0.875263 1.452179 -0.851942 7 29 0 -1.588210 -2.252308 1.178077 8 29 0 0.643622 1.359471 1.692039 9 6 0 1.497793 -4.214792 -0.573175 10 8 0 1.707141 -5.006292 -1.398110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.402143 0.000000 3 Cu 2.331588 2.478409 0.000000 4 Cu 2.378602 3.887849 4.169991 0.000000 5 Cu 2.371757 3.871906 4.188854 3.867508 0.000000 6 Cu 2.363509 4.268635 3.023042 2.442468 4.181108 7 Cu 2.326827 2.700846 4.268017 2.698473 2.689049 8 Cu 2.346971 4.242879 3.020621 4.174685 2.452571 9 C 4.360680 1.966279 4.021349 5.588272 5.504374 10 O 5.379112 2.996464 4.860122 6.371546 6.645472 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.283981 0.000000 8 Cu 2.964362 4.276702 0.000000 9 C 6.150095 4.054830 6.077270 0.000000 10 O 6.977031 5.008044 7.155629 1.162246 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): 0.3073619 0.2279994 0.2139429 Leave Link 202 at Wed Apr 9 06:45:19 2008, MaxMem= 12582912 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 2017.4391704873 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 06:45:19 2008, MaxMem= 12582912 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= 11087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:45:23 2008, MaxMem= 12582912 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:45:23 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1469.88554270199 Leave Link 401 at Wed Apr 9 06:45:26 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.70999178548 DIIS: error= 2.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70999178548 IErMin= 1 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.114 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.89D-04 MaxDP=2.38D-02 OVMax= 1.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.89D-04 CP: 1.00D+00 E= -1682.71192605723 Delta-E= -0.001934271751 Rises=F Damp=F DIIS: error= 5.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71192605723 IErMin= 2 ErrMin= 5.93D-04 ErrMax= 5.93D-04 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.93D-03 Coeff-Com: 0.169D+00 0.831D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D+00 0.832D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=8.96D-03 DE=-1.93D-03 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.62D-04 CP: 1.00D+00 9.84D-01 E= -1682.71126839399 Delta-E= 0.000657663239 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.71192605723 IErMin= 2 ErrMin= 5.93D-04 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.15D-04 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01 Coeff-Com: 0.135D-02 0.697D+00 0.301D+00 Coeff-En: 0.000D+00 0.745D+00 0.255D+00 Coeff: 0.281D-03 0.735D+00 0.265D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=3.99D-03 DE= 6.58D-04 OVMax= 5.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.95D-05 CP: 1.00D+00 1.00D+00 4.90D-01 E= -1682.71212052855 Delta-E= -0.000852134559 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.71212052855 IErMin= 4 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.178D-01 0.372D+00 0.111D+00 0.535D+00 Coeff-En: 0.000D+00 0.499D-01 0.000D+00 0.950D+00 Coeff: -0.177D-01 0.371D+00 0.111D+00 0.536D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=2.06D-03 DE=-8.52D-04 OVMax= 2.27D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.58D-05 CP: 1.00D+00 1.02D+00 3.59D-01 8.36D-01 E= -1682.71214317214 Delta-E= -0.000022643587 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71214317214 IErMin= 5 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 2.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.119D-01 0.156D+00 0.407D-01 0.378D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.102D+00 0.898D+00 Coeff: -0.119D-01 0.156D+00 0.406D-01 0.378D+00 0.438D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.05D-03 DE=-2.26D-05 OVMax= 4.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.02D+00 3.80D-01 8.57D-01 5.59D-01 E= -1682.71214685990 Delta-E= -0.000003687760 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71214685990 IErMin= 6 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.170D-01 0.885D-02 0.115D+00 0.319D+00 0.543D+00 Coeff: -0.266D-02 0.170D-01 0.885D-02 0.115D+00 0.319D+00 0.543D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=6.00D-04 DE=-3.69D-06 OVMax= 7.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.02D+00 3.85D-01 8.37D-01 6.52D-01 CP: 6.10D-01 E= -1682.71214785132 Delta-E= -0.000000991415 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71214785132 IErMin= 7 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03-0.639D-02 0.246D-02 0.334D-01 0.179D+00 0.404D+00 Coeff-Com: 0.388D+00 Coeff: -0.486D-03-0.639D-02 0.246D-02 0.334D-01 0.179D+00 0.404D+00 Coeff: 0.388D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=1.74D-04 DE=-9.91D-07 OVMax= 1.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 1.02D+00 3.89D-01 8.53D-01 6.61D-01 CP: 6.63D-01 6.71D-01 E= -1682.71214802574 Delta-E= -0.000000174428 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71214802574 IErMin= 8 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.943D-02-0.298D-03-0.325D-02 0.658D-01 0.202D+00 Coeff-Com: 0.309D+00 0.436D+00 Coeff: 0.160D-03-0.943D-02-0.298D-03-0.325D-02 0.658D-01 0.202D+00 Coeff: 0.309D+00 0.436D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.55D-05 DE=-1.74D-07 OVMax= 9.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.02D+00 3.89D-01 8.60D-01 6.74D-01 CP: 6.86D-01 6.63D-01 8.03D-01 E= -1682.71214805861 Delta-E= -0.000000032871 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71214805861 IErMin= 9 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 3.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.582D-02-0.105D-02-0.112D-01 0.598D-02 0.516D-01 Coeff-Com: 0.131D+00 0.228D+00 0.601D+00 Coeff: 0.265D-03-0.582D-02-0.105D-02-0.112D-01 0.598D-02 0.516D-01 Coeff: 0.131D+00 0.228D+00 0.601D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.72D-05 DE=-3.29D-08 OVMax= 4.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 1.02D+00 3.88D-01 8.64D-01 6.82D-01 CP: 6.97D-01 6.93D-01 7.36D-01 8.31D-01 E= -1682.71214806204 Delta-E= -0.000000003430 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71214806204 IErMin=10 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.281D-02-0.569D-03-0.716D-02-0.271D-02 0.138D-01 Coeff-Com: 0.538D-01 0.945D-01 0.424D+00 0.427D+00 Coeff: 0.160D-03-0.281D-02-0.569D-03-0.716D-02-0.271D-02 0.138D-01 Coeff: 0.538D-01 0.945D-01 0.424D+00 0.427D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=1.41D-05 DE=-3.43D-09 OVMax= 1.59D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.02D+00 3.88D-01 8.62D-01 6.83D-01 CP: 6.97D-01 7.06D-01 7.40D-01 7.84D-01 7.06D-01 E= -1682.71214806285 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71214806285 IErMin=11 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-04-0.298D-03-0.534D-04-0.215D-02-0.437D-02-0.598D-02 Coeff-Com: -0.779D-03 0.312D-02 0.124D+00 0.350D+00 0.537D+00 Coeff: 0.375D-04-0.298D-03-0.534D-04-0.215D-02-0.437D-02-0.598D-02 Coeff: -0.779D-03 0.312D-02 0.124D+00 0.350D+00 0.537D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.45D-06 DE=-8.04D-10 OVMax= 9.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.02D+00 3.88D-01 8.62D-01 6.83D-01 CP: 7.01D-01 7.08D-01 7.51D-01 8.53D-01 7.18D-01 CP: 7.46D-01 E= -1682.71214806308 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71214806308 IErMin=12 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-05 0.166D-03 0.188D-04-0.302D-03-0.192D-02-0.508D-02 Coeff-Com: -0.702D-02-0.639D-02 0.104D-01 0.150D+00 0.293D+00 0.567D+00 Coeff: 0.360D-05 0.166D-03 0.188D-04-0.302D-03-0.192D-02-0.508D-02 Coeff: -0.702D-02-0.639D-02 0.104D-01 0.150D+00 0.293D+00 0.567D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.97D-08 MaxDP=1.43D-06 DE=-2.29D-10 OVMax= 4.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.02D+00 3.88D-01 8.62D-01 6.83D-01 CP: 7.01D-01 7.08D-01 7.58D-01 8.61D-01 7.82D-01 CP: 7.12D-01 7.51D-01 E= -1682.71214806307 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.71214806308 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-05 0.141D-03 0.268D-04 0.107D-03-0.482D-03-0.231D-02 Coeff-Com: -0.425D-02-0.422D-02-0.101D-01 0.483D-01 0.129D+00 0.372D+00 Coeff-Com: 0.472D+00 Coeff: -0.266D-05 0.141D-03 0.268D-04 0.107D-03-0.482D-03-0.231D-02 Coeff: -0.425D-02-0.422D-02-0.101D-01 0.483D-01 0.129D+00 0.372D+00 Coeff: 0.472D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.14D-07 DE= 8.19D-12 OVMax= 9.04D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.02D+00 3.88D-01 8.62D-01 6.83D-01 CP: 7.00D-01 7.09D-01 7.59D-01 8.58D-01 7.82D-01 CP: 7.30D-01 7.47D-01 7.60D-01 E= -1682.71214806312 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71214806312 IErMin=14 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-05 0.760D-04 0.194D-04 0.121D-03-0.502D-04-0.818D-03 Coeff-Com: -0.165D-02-0.198D-02-0.797D-02 0.145D-02 0.300D-01 0.139D+00 Coeff-Com: 0.315D+00 0.527D+00 Coeff: -0.340D-05 0.760D-04 0.194D-04 0.121D-03-0.502D-04-0.818D-03 Coeff: -0.165D-02-0.198D-02-0.797D-02 0.145D-02 0.300D-01 0.139D+00 Coeff: 0.315D+00 0.527D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=4.21D-07 DE=-5.55D-11 OVMax= 5.40D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 6.50D-09 CP: 1.00D+00 1.02D+00 3.88D-01 8.62D-01 6.83D-01 CP: 7.00D-01 7.09D-01 7.59D-01 8.57D-01 7.81D-01 CP: 7.53D-01 7.76D-01 7.43D-01 8.05D-01 E= -1682.71214806310 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.71214806312 IErMin=15 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 6.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-06 0.118D-04 0.319D-05 0.488D-04 0.548D-04 0.334D-04 Coeff-Com: -0.283D-04-0.274D-03-0.252D-02-0.679D-02-0.817D-02 0.117D-01 Coeff-Com: 0.728D-01 0.264D+00 0.669D+00 Coeff: -0.977D-06 0.118D-04 0.319D-05 0.488D-04 0.548D-04 0.334D-04 Coeff: -0.283D-04-0.274D-03-0.252D-02-0.679D-02-0.817D-02 0.117D-01 Coeff: 0.728D-01 0.264D+00 0.669D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=1.47D-07 DE= 2.91D-11 OVMax= 3.40D-07 SCF Done: E(RB+HF-LYP) = -1682.71214806 A.U. after 15 cycles Convg = 0.5839D-08 -V/T = 2.4858 S**2 = 0.0000 KE= 1.132551005444D+03 PE=-8.146485216638D+03 EE= 3.313782892644D+03 Leave Link 502 at Wed Apr 9 06:46:45 2008, MaxMem= 12582912 cpu: 298.4 (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= 2719 LenP2D= 11087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:46:52 2008, MaxMem= 12582912 cpu: 20.4 (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 06:46:52 2008, MaxMem= 12582912 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 06:47:22 2008, MaxMem= 12582912 cpu: 98.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.17369274D-01-1.73221583D-01 1.05936036D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000767623 -0.002044384 -0.003232682 2 29 0.002800830 -0.002916296 0.006993539 3 29 0.000792184 0.002112923 -0.001146179 4 29 -0.002202499 -0.001334102 -0.000221806 5 29 -0.000721634 -0.001826818 0.002143205 6 29 0.001339925 0.002382212 0.001252772 7 29 -0.001202495 0.000842515 0.000360827 8 29 0.000213425 0.002805515 -0.001654259 9 6 -0.007843748 0.014909955 0.005412431 10 8 0.006056388 -0.014931522 -0.009907847 ------------------------------------------------------------------- Cartesian Forces: Max 0.014931522 RMS 0.005147540 Leave Link 716 at Wed Apr 9 06:47:22 2008, MaxMem= 12582912 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 4 5 6 Trust test= 2.19D+00 RLast= 1.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.00679 0.01662 0.03191 0.05059 0.06026 Eigenvalues --- 0.08081 0.08353 0.09987 0.10748 0.11342 Eigenvalues --- 0.13077 0.15296 0.15945 0.17999 0.19547 Eigenvalues --- 0.24580 0.28840 0.30273 0.36800 0.52168 Eigenvalues --- 0.63794 0.65500 1.28986 1.90734 RFO step: Lambda=-1.82146366D-02. Quartic linear search produced a step of 0.45131. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.520 TrRot= 0.001253 0.000395 -0.000578 -0.875997 0.002479 0.876060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64093 0.00077 0.00618 0.00923 0.01817 -0.62276 Y1 -0.77294 -0.00204 -0.00932 -0.01949 -0.03021 -0.80315 Z1 0.94972 -0.00323 -0.00435 -0.02575 -0.03121 0.91851 X2 1.38954 0.00280 -0.00817 -0.11236 -0.11946 1.27008 Y2 -4.61915 -0.00292 -0.02074 -0.02382 -0.04351 -4.66266 Z2 -0.35025 0.00699 0.01378 0.03909 0.04140 -0.30885 X3 3.12269 0.00079 -0.00010 -0.06088 -0.06188 3.06081 Y3 -0.37446 0.00211 0.02155 0.12127 0.14601 -0.22845 Z3 -1.30633 -0.00115 -0.00820 -0.05055 -0.06463 -1.37096 X4 -4.74254 -0.00220 -0.00108 0.00365 0.00254 -4.74001 Y4 -0.60752 -0.00133 -0.02293 -0.04862 -0.06986 -0.67738 Z4 -0.88156 -0.00022 0.00201 0.04064 0.04830 -0.83326 X5 -1.03639 -0.00072 -0.00222 0.01520 0.02280 -1.01359 Y5 -0.82113 -0.00183 -0.03127 -0.15713 -0.19828 -1.01941 Z5 5.41395 0.00214 -0.00395 -0.04973 -0.05456 5.35939 X6 -1.65401 0.00134 0.02589 0.11521 0.13994 -1.51406 Y6 2.74422 0.00238 0.01620 0.10483 0.12401 2.86823 Z6 -1.60994 0.00125 0.02121 0.17815 0.20665 -1.40328 X7 -3.00128 -0.00120 0.00505 0.00742 0.01742 -2.98386 Y7 -4.25625 0.00084 -0.00375 0.03356 0.02590 -4.23035 Z7 2.22624 0.00036 -0.00664 -0.05606 -0.06658 2.15966 X8 1.21627 0.00021 0.00143 -0.00086 0.00640 1.22267 Y8 2.56903 0.00281 0.01018 0.01835 0.02331 2.59234 Z8 3.19749 -0.00165 -0.03425 -0.17576 -0.20759 2.98990 X9 2.83042 -0.00784 -0.02695 -0.24579 -0.27277 2.55765 Y9 -7.96480 0.01491 0.02057 0.14321 0.16646 -7.79834 Z9 -1.08314 0.00541 -0.00364 -0.01733 -0.04047 -1.12361 X10 3.22603 0.00606 -0.00003 0.24892 0.24684 3.47286 Y10 -9.46052 -0.01493 0.01951 -0.16864 -0.14383 -9.60435 Z10 -2.64204 -0.00991 0.02403 0.16905 0.16869 -2.47335 Item Value Threshold Converged? Maximum Force 0.014932 0.000450 NO RMS Force 0.005148 0.000300 NO Maximum Displacement 0.272766 0.001800 NO RMS Displacement 0.121109 0.001200 NO Predicted change in Energy=-9.535211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:47:23 2008, MaxMem= 12582912 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 -0.329548 -0.425009 0.486053 2 29 0 0.672097 -2.467372 -0.163438 3 29 0 1.619710 -0.120888 -0.725480 4 29 0 -2.508303 -0.358455 -0.440941 5 29 0 -0.536367 -0.539447 2.836065 6 29 0 -0.801209 1.517800 -0.742586 7 29 0 -1.578993 -2.238603 1.142842 8 29 0 0.647010 1.371806 1.582188 9 6 0 1.353452 -4.126704 -0.594589 10 8 0 1.837760 -5.082404 -1.308843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.365666 0.000000 3 Cu 2.315148 2.592267 0.000000 4 Cu 2.368696 3.826158 4.144622 0.000000 5 Cu 2.361869 3.764877 4.184312 3.828846 0.000000 6 Cu 2.346599 4.288081 2.923430 2.554505 4.136321 7 Cu 2.298175 2.612682 4.266971 2.628106 2.615569 8 Cu 2.320285 4.217479 2.915410 4.128299 2.574000 9 C 4.207472 1.844863 4.016788 5.397820 5.311235 10 O 5.441526 3.083685 5.000449 6.477438 6.592056 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.274383 0.000000 8 Cu 2.742850 4.264173 0.000000 9 C 6.043582 3.896514 5.955756 0.000000 10 O 7.130743 5.076629 7.171664 1.287663 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): 0.3151286 0.2335770 0.2132779 Leave Link 202 at Wed Apr 9 06:47:23 2008, MaxMem= 12582912 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 2032.4096435566 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 06:47:23 2008, MaxMem= 12582912 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= 2718 LenP2D= 11132. 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= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:47:27 2008, MaxMem= 12582912 cpu: 9.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:47:27 2008, MaxMem= 12582912 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= -1478.22038582586 Leave Link 401 at Wed Apr 9 06:47:30 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.62400388185 DIIS: error= 1.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.62400388185 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.12D-02 EMaxC= 1.00D-01 BMatC= 3.22D-02 BMatP= 3.22D-02 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.09D-02 MaxDP=2.87D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-02 CP: 1.02D+00 E= -1679.59683946281 Delta-E= 3.027164419037 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.22D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.62400388185 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.22D-01 EMaxC= 1.00D+00 BMatC= 4.00D+00 BMatP= 3.22D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.532D-02 Coeff: 0.995D+00 0.532D-02 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.39D-03 MaxDP=8.90D-02 DE= 3.03D+00 OVMax= 1.46D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-03 CP: 1.00D+00 9.97D-02 E= -1682.67574357125 Delta-E= -3.078904108438 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.67574357125 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.18D-02 EMaxC= 1.00D+00 BMatC= 2.28D-02 BMatP= 3.22D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D+00 0.159D-01 0.585D+00 Coeff: 0.399D+00 0.159D-01 0.585D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.35D-03 MaxDP=8.36D-02 DE=-3.08D+00 OVMax= 9.70D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-03 CP: 1.00D+00 9.71D-02 9.31D-01 E= -1682.65956116254 Delta-E= 0.016182408707 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.67574357125 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.65D-02 EMaxC= 1.00D+00 BMatC= 4.09D-02 BMatP= 2.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.208D-01 0.587D+00 0.421D+00 Coeff: -0.289D-01 0.208D-01 0.587D+00 0.421D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=4.93D-02 DE= 1.62D-02 OVMax= 5.70D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.42D-04 CP: 1.00D+00 1.13D-01 9.93D-01 3.99D-01 E= -1682.69164878191 Delta-E= -0.032087619368 Rises=F Damp=F DIIS: error= 3.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69164878191 IErMin= 5 ErrMin= 3.40D-03 ErrMax= 3.40D-03 EMaxC= 1.00D+00 BMatC= 3.00D-03 BMatP= 2.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.141D-01 0.399D+00 0.322D+00 0.297D+00 Coeff: -0.321D-01 0.141D-01 0.399D+00 0.322D+00 0.297D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.01D-04 MaxDP=1.01D-02 DE=-3.21D-02 OVMax= 1.12D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-04 CP: 9.99D-01 1.12D-01 9.79D-01 4.44D-01 6.70D-01 E= -1682.69375786929 Delta-E= -0.002109087377 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69375786929 IErMin= 6 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D+00 BMatC= 2.60D-04 BMatP= 3.00D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-02 0.223D-02 0.385D-01 0.816D-01 0.210D+00 0.677D+00 Coeff: -0.940D-02 0.223D-02 0.385D-01 0.816D-01 0.210D+00 0.677D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=4.24D-03 DE=-2.11D-03 OVMax= 4.76D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.54D-05 CP: 1.00D+00 1.12D-01 9.88D-01 4.65D-01 6.70D-01 CP: 7.85D-01 E= -1682.69396256515 Delta-E= -0.000204695859 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69396256515 IErMin= 7 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D+00 BMatC= 1.48D-05 BMatP= 2.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.206D-03-0.791D-02 0.219D-01 0.100D+00 0.381D+00 Coeff-Com: 0.507D+00 Coeff: -0.195D-02 0.206D-03-0.791D-02 0.219D-01 0.100D+00 0.381D+00 Coeff: 0.507D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.44D-05 MaxDP=7.97D-04 DE=-2.05D-04 OVMax= 3.49D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.41D-05 CP: 1.00D+00 1.12D-01 9.89D-01 4.71D-01 6.89D-01 CP: 7.75D-01 7.05D-01 E= -1682.69397727698 Delta-E= -0.000014711834 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69397727698 IErMin= 8 ErrMin= 9.08D-05 ErrMax= 9.08D-05 EMaxC= 1.00D+00 BMatC= 4.80D-06 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-04-0.106D-03-0.110D-01 0.120D-02 0.386D-01 0.153D+00 Coeff-Com: 0.371D+00 0.447D+00 Coeff: 0.900D-04-0.106D-03-0.110D-01 0.120D-02 0.386D-01 0.153D+00 Coeff: 0.371D+00 0.447D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=1.12D-03 DE=-1.47D-05 OVMax= 1.08D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 1.14D-01 9.89D-01 4.70D-01 6.93D-01 CP: 7.74D-01 7.22D-01 7.74D-01 E= -1682.69398157512 Delta-E= -0.000004298136 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69398157512 IErMin= 9 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D+00 BMatC= 7.21D-07 BMatP= 4.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.104D-03-0.600D-02-0.421D-02 0.869D-02 0.287D-01 Coeff-Com: 0.154D+00 0.315D+00 0.503D+00 Coeff: 0.377D-03-0.104D-03-0.600D-02-0.421D-02 0.869D-02 0.287D-01 Coeff: 0.154D+00 0.315D+00 0.503D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=4.61D-04 DE=-4.30D-06 OVMax= 8.91D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.70D-06 CP: 1.00D+00 1.13D-01 9.89D-01 4.69D-01 6.99D-01 CP: 7.94D-01 7.78D-01 7.74D-01 7.29D-01 E= -1682.69398237146 Delta-E= -0.000000796343 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69398237146 IErMin=10 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 7.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.789D-04-0.271D-02-0.352D-02 0.638D-03-0.428D-02 Coeff-Com: 0.480D-01 0.148D+00 0.366D+00 0.448D+00 Coeff: 0.296D-03-0.789D-04-0.271D-02-0.352D-02 0.638D-03-0.428D-02 Coeff: 0.480D-01 0.148D+00 0.366D+00 0.448D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=8.03D-05 DE=-7.96D-07 OVMax= 3.86D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.13D-01 9.89D-01 4.69D-01 7.00D-01 CP: 7.89D-01 7.95D-01 8.22D-01 7.56D-01 8.10D-01 E= -1682.69398261136 Delta-E= -0.000000239899 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69398261136 IErMin=11 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D+00 BMatC= 3.10D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.356D-04-0.364D-03-0.166D-02-0.223D-02-0.129D-01 Coeff-Com: -0.123D-01 0.207D-01 0.148D+00 0.306D+00 0.554D+00 Coeff: 0.124D-03-0.356D-04-0.364D-03-0.166D-02-0.223D-02-0.129D-01 Coeff: -0.123D-01 0.207D-01 0.148D+00 0.306D+00 0.554D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=6.02D-05 DE=-2.40D-07 OVMax= 2.45D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.13D-01 9.89D-01 4.70D-01 7.01D-01 CP: 7.90D-01 8.06D-01 8.39D-01 7.73D-01 8.35D-01 CP: 8.70D-01 E= -1682.69398264401 Delta-E= -0.000000032654 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69398264401 IErMin=12 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D+00 BMatC= 1.05D-08 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.463D-05 0.353D-03-0.382D-03-0.190D-02-0.823D-02 Coeff-Com: -0.204D-01-0.199D-01 0.265D-01 0.891D-01 0.417D+00 0.518D+00 Coeff: 0.122D-04-0.463D-05 0.353D-03-0.382D-03-0.190D-02-0.823D-02 Coeff: -0.204D-01-0.199D-01 0.265D-01 0.891D-01 0.417D+00 0.518D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=7.06D-05 DE=-3.27D-08 OVMax= 1.41D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.13D-01 9.89D-01 4.69D-01 7.01D-01 CP: 7.91D-01 8.07D-01 8.52D-01 8.03D-01 8.93D-01 CP: 8.61D-01 6.25D-01 E= -1682.69398265515 Delta-E= -0.000000011135 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69398265515 IErMin=13 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D+00 BMatC= 2.08D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.191D-07 0.300D-03 0.607D-04-0.851D-03-0.303D-02 Coeff-Com: -0.124D-01-0.197D-01-0.440D-02 0.174D-01 0.215D+00 0.373D+00 Coeff-Com: 0.434D+00 Coeff: -0.110D-04 0.191D-07 0.300D-03 0.607D-04-0.851D-03-0.303D-02 Coeff: -0.124D-01-0.197D-01-0.440D-02 0.174D-01 0.215D+00 0.373D+00 Coeff: 0.434D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=1.03D-05 DE=-1.11D-08 OVMax= 4.85D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.13D-01 9.89D-01 4.70D-01 7.01D-01 CP: 7.90D-01 8.08D-01 8.55D-01 8.10D-01 8.80D-01 CP: 9.19D-01 7.54D-01 7.43D-01 E= -1682.69398265832 Delta-E= -0.000000003169 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69398265832 IErMin=14 ErrMin= 7.43D-07 ErrMax= 7.43D-07 EMaxC= 1.00D+00 BMatC= 3.03D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-05 0.839D-06 0.124D-03 0.100D-03-0.292D-03-0.640D-03 Coeff-Com: -0.434D-02-0.922D-02-0.706D-02-0.856D-02 0.624D-01 0.173D+00 Coeff-Com: 0.314D+00 0.481D+00 Coeff: -0.840D-05 0.839D-06 0.124D-03 0.100D-03-0.292D-03-0.640D-03 Coeff: -0.434D-02-0.922D-02-0.706D-02-0.856D-02 0.624D-01 0.173D+00 Coeff: 0.314D+00 0.481D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=8.46D-06 DE=-3.17D-09 OVMax= 1.68D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.13D-01 9.89D-01 4.69D-01 7.01D-01 CP: 7.90D-01 8.08D-01 8.55D-01 8.14D-01 8.94D-01 CP: 9.26D-01 7.43D-01 6.94D-01 7.96D-01 E= -1682.69398265861 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69398265861 IErMin=15 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D+00 BMatC= 6.05D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-05 0.820D-06 0.313D-04 0.538D-04-0.522D-04 0.430D-04 Coeff-Com: -0.553D-03-0.237D-02-0.410D-02-0.575D-02 0.946D-04 0.321D-01 Coeff-Com: 0.117D+00 0.347D+00 0.517D+00 Coeff: -0.381D-05 0.820D-06 0.313D-04 0.538D-04-0.522D-04 0.430D-04 Coeff: -0.553D-03-0.237D-02-0.410D-02-0.575D-02 0.946D-04 0.321D-01 Coeff: 0.117D+00 0.347D+00 0.517D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=4.84D-06 DE=-2.92D-10 OVMax= 8.21D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.13D-01 9.89D-01 4.70D-01 7.01D-01 CP: 7.90D-01 8.08D-01 8.55D-01 8.13D-01 8.93D-01 CP: 9.38D-01 7.74D-01 7.36D-01 7.82D-01 6.97D-01 E= -1682.69398265868 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.69398265868 IErMin=16 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D+00 BMatC= 4.65D-12 BMatP= 6.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-06 0.341D-06-0.146D-04 0.792D-05 0.429D-04 0.222D-03 Coeff-Com: 0.789D-03 0.106D-02-0.103D-02-0.135D-02-0.145D-01-0.260D-01 Coeff-Com: -0.257D-02 0.583D-01 0.226D+00 0.759D+00 Coeff: 0.393D-06 0.341D-06-0.146D-04 0.792D-05 0.429D-04 0.222D-03 Coeff: 0.789D-03 0.106D-02-0.103D-02-0.135D-02-0.145D-01-0.260D-01 Coeff: -0.257D-02 0.583D-01 0.226D+00 0.759D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=7.87D-07 DE=-6.82D-11 OVMax= 5.03D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.13D-01 9.89D-01 4.70D-01 7.01D-01 CP: 7.91D-01 8.09D-01 8.55D-01 8.13D-01 8.94D-01 CP: 9.38D-01 7.71D-01 7.64D-01 8.34D-01 7.96D-01 CP: 8.15D-01 E= -1682.69398265868 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.69398265868 IErMin=17 ErrMin= 4.96D-08 ErrMax= 4.96D-08 EMaxC= 1.00D+00 BMatC= 8.12D-13 BMatP= 4.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-06 0.164D-06-0.108D-04 0.159D-05 0.300D-04 0.130D-03 Coeff-Com: 0.521D-03 0.742D-03-0.393D-03-0.304D-03-0.880D-02-0.175D-01 Coeff-Com: -0.988D-02 0.180D-01 0.110D+00 0.442D+00 0.465D+00 Coeff: 0.464D-06 0.164D-06-0.108D-04 0.159D-05 0.300D-04 0.130D-03 Coeff: 0.521D-03 0.742D-03-0.393D-03-0.304D-03-0.880D-02-0.175D-01 Coeff: -0.988D-02 0.180D-01 0.110D+00 0.442D+00 0.465D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=4.43D-07 DE=-2.73D-12 OVMax= 6.62D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 9.39D-09 CP: 1.00D+00 1.13D-01 9.89D-01 4.70D-01 7.01D-01 CP: 7.91D-01 8.09D-01 8.55D-01 8.14D-01 8.94D-01 CP: 9.38D-01 7.74D-01 7.66D-01 8.42D-01 7.86D-01 CP: 9.00D-01 7.54D-01 E= -1682.69398265867 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1682.69398265868 IErMin=18 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D+00 BMatC= 2.67D-13 BMatP= 8.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-06 0.755D-08-0.336D-05-0.224D-05 0.752D-05 0.184D-04 Coeff-Com: 0.123D-03 0.226D-03 0.112D-03 0.322D-03-0.198D-02-0.447D-02 Coeff-Com: -0.701D-02-0.960D-02 0.307D-02 0.865D-01 0.372D+00 0.561D+00 Coeff: 0.229D-06 0.755D-08-0.336D-05-0.224D-05 0.752D-05 0.184D-04 Coeff: 0.123D-03 0.226D-03 0.112D-03 0.322D-03-0.198D-02-0.447D-02 Coeff: -0.701D-02-0.960D-02 0.307D-02 0.865D-01 0.372D+00 0.561D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=1.38D-07 DE= 1.32D-11 OVMax= 3.79D-07 SCF Done: E(RB+HF-LYP) = -1682.69398266 A.U. after 18 cycles Convg = 0.7544D-08 -V/T = 2.4865 S**2 = 0.0000 KE= 1.131967318622D+03 PE=-8.175023715219D+03 EE= 3.327952770383D+03 Leave Link 502 at Wed Apr 9 06:49:03 2008, MaxMem= 12582912 cpu: 370.3 (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= 2718 LenP2D= 11132. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:49:09 2008, MaxMem= 12582912 cpu: 22.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 06:49:10 2008, MaxMem= 12582912 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 06:49:35 2008, MaxMem= 12582912 cpu: 99.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.77593732D-01 3.06725291D-01 2.79471450D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000980613 -0.001347432 -0.003914642 2 29 -0.001060954 0.012352628 0.005492519 3 29 0.000803893 -0.001983143 -0.000758547 4 29 -0.000490495 0.002163321 -0.002163514 5 29 0.002195630 0.001486707 0.001640430 6 29 -0.001825553 0.001199289 0.001310913 7 29 -0.005326164 -0.002494243 0.002605197 8 29 -0.000883910 0.002619809 0.001679994 9 6 0.061148584 -0.125521371 -0.089499373 10 8 -0.055541643 0.111524437 0.083607026 ------------------------------------------------------------------- Cartesian Forces: Max 0.125521371 RMS 0.040948099 Leave Link 716 at Wed Apr 9 06:49:36 2008, MaxMem= 12582912 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 4 5 6 Trust test=-1.91D+00 RLast= 6.63D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.81211. 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 -0.62276 0.00098 -0.01476 0.00000 -0.01476 -0.63751 Y1 -0.80315 -0.00135 0.02453 0.00000 0.02453 -0.77862 Z1 0.91851 -0.00391 0.02535 0.00000 0.02535 0.94386 X2 1.27008 -0.00106 0.09702 0.00000 0.09702 1.36710 Y2 -4.66266 0.01235 0.03533 0.00000 0.03533 -4.62733 Z2 -0.30885 0.00549 -0.03362 0.00000 -0.03362 -0.34247 X3 3.06081 0.00080 0.05026 0.00000 0.05026 3.11106 Y3 -0.22845 -0.00198 -0.11858 0.00000 -0.11858 -0.34702 Z3 -1.37096 -0.00076 0.05248 0.00000 0.05248 -1.31847 X4 -4.74001 -0.00049 -0.00206 0.00000 -0.00206 -4.74206 Y4 -0.67738 0.00216 0.05674 0.00000 0.05674 -0.62064 Z4 -0.83326 -0.00216 -0.03923 0.00000 -0.03923 -0.87248 X5 -1.01359 0.00220 -0.01852 0.00000 -0.01852 -1.03211 Y5 -1.01941 0.00149 0.16103 0.00000 0.16103 -0.85838 Z5 5.35939 0.00164 0.04431 0.00000 0.04431 5.40370 X6 -1.51406 -0.00183 -0.11365 0.00000 -0.11365 -1.62771 Y6 2.86823 0.00120 -0.10071 0.00000 -0.10071 2.76752 Z6 -1.40328 0.00131 -0.16782 0.00000 -0.16782 -1.57111 X7 -2.98386 -0.00533 -0.01415 0.00000 -0.01415 -2.99801 Y7 -4.23035 -0.00249 -0.02103 0.00000 -0.02103 -4.25138 Z7 2.15966 0.00261 0.05407 0.00000 0.05407 2.21373 X8 1.22267 -0.00088 -0.00520 0.00000 -0.00520 1.21747 Y8 2.59234 0.00262 -0.01893 0.00000 -0.01893 2.57341 Z8 2.98990 0.00168 0.16858 0.00000 0.16858 3.15849 X9 2.55765 0.06115 0.22152 0.00000 0.22152 2.77917 Y9 -7.79834 -0.12552 -0.13519 0.00000 -0.13519 -7.93353 Z9 -1.12361 -0.08950 0.03286 0.00000 0.03286 -1.09075 X10 3.47286 -0.05554 -0.20046 0.00000 -0.20046 3.27241 Y10 -9.60435 0.11152 0.11681 0.00000 0.11681 -9.48755 Z10 -2.47335 0.08361 -0.13700 0.00000 -0.13700 -2.61035 Item Value Threshold Converged? Maximum Force 0.125521 0.000450 NO RMS Force 0.040948 0.000300 NO Maximum Displacement 0.221516 0.001800 NO RMS Displacement 0.098354 0.001200 NO Predicted change in Energy=-2.524914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:49:36 2008, MaxMem= 12582912 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 -0.337358 -0.412026 0.499467 2 29 0 0.723437 -2.448675 -0.181229 3 29 0 1.646304 -0.183637 -0.697706 4 29 0 -2.509393 -0.328431 -0.461699 5 29 0 -0.546167 -0.454236 2.859515 6 29 0 -0.861349 1.464508 -0.831395 7 29 0 -1.586478 -2.249733 1.171457 8 29 0 0.644259 1.361788 1.671399 9 6 0 1.470673 -4.198241 -0.577199 10 8 0 1.731683 -5.020593 -1.381338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.395114 0.000000 3 Cu 2.328154 2.499766 0.000000 4 Cu 2.376671 3.876247 4.164911 0.000000 5 Cu 2.369643 3.851727 4.187359 3.860122 0.000000 6 Cu 2.359479 4.271682 3.003761 2.463200 4.171778 7 Cu 2.321430 2.684221 4.267717 2.685213 2.674994 8 Cu 2.341669 4.237704 3.000849 4.165629 2.475213 9 C 4.331698 1.943228 4.020251 5.552449 5.467743 10 O 5.390477 3.011907 4.885774 6.391310 6.635137 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.281684 0.000000 8 Cu 2.922564 4.274250 0.000000 9 C 6.129411 4.025004 6.054179 0.000000 10 O 7.005911 5.020420 7.157966 1.179418 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): 0.3087886 0.2291364 0.2138565 Leave Link 202 at Wed Apr 9 06:49:36 2008, MaxMem= 12582912 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 2020.2686534700 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 06:49:36 2008, MaxMem= 12582912 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= 11085. 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= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:49:39 2008, MaxMem= 12582912 cpu: 9.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:49:39 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1471.42725069331 Leave Link 401 at Wed Apr 9 06:49:42 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.66784727179 DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66784727179 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.01D-02 MaxDP=1.94D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-02 CP: 1.01D+00 E= -1679.60708206627 Delta-E= 3.060765205521 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.15D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.66784727179 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.15D-01 EMaxC= 1.00D+00 BMatC= 3.99D+00 BMatP= 2.15D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.528D-02 Coeff: 0.995D+00 0.528D-02 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.69D-03 MaxDP=6.38D-02 DE= 3.06D+00 OVMax= 1.51D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-03 CP: 9.94D-01 4.38D-02 E= -1682.70960365807 Delta-E= -3.102521591804 Rises=F Damp=F DIIS: error= 4.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70960365807 IErMin= 3 ErrMin= 4.43D-03 ErrMax= 4.43D-03 EMaxC= 1.00D+00 BMatC= 3.90D-03 BMatP= 2.15D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00 0.785D-02 0.834D+00 Coeff: 0.158D+00 0.785D-02 0.834D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.29D-04 MaxDP=4.50D-02 DE=-3.10D+00 OVMax= 3.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-04 CP: 9.96D-01 6.67D-02 9.52D-01 E= -1682.69974597689 Delta-E= 0.009857681187 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70960365807 IErMin= 3 ErrMin= 4.43D-03 ErrMax= 1.01D-02 EMaxC= 1.00D+00 BMatC= 1.69D-02 BMatP= 3.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.476D-02 0.701D+00 0.320D+00 Coeff: -0.255D-01 0.476D-02 0.701D+00 0.320D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.90D-04 MaxDP=2.91D-02 DE= 9.86D-03 OVMax= 3.22D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.45D-04 CP: 9.95D-01 6.02D-02 1.02D+00 3.61D-01 E= -1682.71272039633 Delta-E= -0.012974419448 Rises=F Damp=F DIIS: error= 8.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71272039633 IErMin= 5 ErrMin= 8.93D-04 ErrMax= 8.93D-04 EMaxC= 1.00D+00 BMatC= 3.99D-04 BMatP= 3.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.248D-02 0.348D+00 0.198D+00 0.473D+00 Coeff: -0.225D-01 0.248D-02 0.348D+00 0.198D+00 0.473D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=4.21D-03 DE=-1.30D-02 OVMax= 1.01D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 9.95D-01 5.84D-02 1.02D+00 4.05D-01 6.51D-01 E= -1682.71292959881 Delta-E= -0.000209202474 Rises=F Damp=F DIIS: error= 9.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71292959881 IErMin= 5 ErrMin= 8.93D-04 ErrMax= 9.08D-04 EMaxC= 1.00D+00 BMatC= 1.56D-04 BMatP= 3.99D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.756D-03 0.873D-01 0.783D-01 0.397D+00 0.447D+00 Coeff: -0.105D-01 0.756D-03 0.873D-01 0.783D-01 0.397D+00 0.447D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.92D-03 DE=-2.09D-04 OVMax= 2.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.09D-05 CP: 9.95D-01 6.01D-02 1.02D+00 4.02D-01 7.25D-01 CP: 5.71D-01 E= -1682.71304487017 Delta-E= -0.000115271364 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71304487017 IErMin= 7 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D+00 BMatC= 1.02D-05 BMatP= 1.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.257D-03-0.207D-02 0.181D-01 0.180D+00 0.290D+00 Coeff-Com: 0.516D+00 Coeff: -0.184D-02 0.257D-03-0.207D-02 0.181D-01 0.180D+00 0.290D+00 Coeff: 0.516D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=7.62D-04 DE=-1.15D-04 OVMax= 2.55D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 9.95D-01 6.08D-02 1.02D+00 4.11D-01 7.46D-01 CP: 5.52D-01 6.70D-01 E= -1682.71305652821 Delta-E= -0.000011658041 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71305652821 IErMin= 8 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D+00 BMatC= 1.64D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-05 0.423D-07-0.106D-01 0.948D-03 0.649D-01 0.132D+00 Coeff-Com: 0.342D+00 0.471D+00 Coeff: -0.939D-05 0.423D-07-0.106D-01 0.948D-03 0.649D-01 0.132D+00 Coeff: 0.342D+00 0.471D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=5.11D-04 DE=-1.17D-05 OVMax= 6.66D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 9.95D-01 6.02D-02 1.02D+00 4.11D-01 7.46D-01 CP: 5.71D-01 6.87D-01 7.92D-01 E= -1682.71305817547 Delta-E= -0.000001647262 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71305817547 IErMin= 9 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D+00 BMatC= 4.00D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.759D-04-0.619D-02-0.297D-02 0.146D-01 0.378D-01 Coeff-Com: 0.156D+00 0.337D+00 0.464D+00 Coeff: 0.201D-03-0.759D-04-0.619D-02-0.297D-02 0.146D-01 0.378D-01 Coeff: 0.156D+00 0.337D+00 0.464D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=1.47D-04 DE=-1.65D-06 OVMax= 5.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.28D-06 CP: 9.95D-01 6.02D-02 1.02D+00 4.09D-01 7.52D-01 CP: 5.96D-01 7.00D-01 7.98D-01 7.64D-01 E= -1682.71305854517 Delta-E= -0.000000369700 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71305854517 IErMin=10 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D+00 BMatC= 6.35D-08 BMatP= 4.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.579D-04-0.289D-02-0.310D-02-0.585D-02-0.747D-02 Coeff-Com: 0.345D-01 0.114D+00 0.318D+00 0.553D+00 Coeff: 0.255D-03-0.579D-04-0.289D-02-0.310D-02-0.585D-02-0.747D-02 Coeff: 0.345D-01 0.114D+00 0.318D+00 0.553D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=9.34D-05 DE=-3.70D-07 OVMax= 1.80D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 9.95D-01 6.02D-02 1.02D+00 4.10D-01 7.55D-01 CP: 5.89D-01 7.27D-01 8.03D-01 8.00D-01 6.95D-01 E= -1682.71305863789 Delta-E= -0.000000092719 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71305863789 IErMin=11 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D+00 BMatC= 6.55D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.230D-04-0.802D-03-0.132D-02-0.510D-02-0.941D-02 Coeff-Com: -0.201D-02 0.192D-01 0.109D+00 0.325D+00 0.566D+00 Coeff: 0.112D-03-0.230D-04-0.802D-03-0.132D-02-0.510D-02-0.941D-02 Coeff: -0.201D-02 0.192D-01 0.109D+00 0.325D+00 0.566D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=5.27D-05 DE=-9.27D-08 OVMax= 7.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 9.95D-01 6.03D-02 1.02D+00 4.10D-01 7.56D-01 CP: 5.92D-01 7.29D-01 8.17D-01 7.84D-01 6.87D-01 CP: 8.10D-01 E= -1682.71305864468 Delta-E= -0.000000006791 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71305864468 IErMin=12 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D+00 BMatC= 3.41D-09 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-04-0.868D-05-0.581D-04-0.400D-03-0.272D-02-0.581D-02 Coeff-Com: -0.772D-02-0.555D-02 0.248D-01 0.137D+00 0.452D+00 0.409D+00 Coeff: 0.360D-04-0.868D-05-0.581D-04-0.400D-03-0.272D-02-0.581D-02 Coeff: -0.772D-02-0.555D-02 0.248D-01 0.137D+00 0.452D+00 0.409D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=3.34D-05 DE=-6.79D-09 OVMax= 3.25D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 9.95D-01 6.03D-02 1.02D+00 4.10D-01 7.55D-01 CP: 5.92D-01 7.30D-01 8.24D-01 8.03D-01 7.52D-01 CP: 7.69D-01 6.94D-01 E= -1682.71305864712 Delta-E= -0.000000002434 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71305864712 IErMin=13 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D+00 BMatC= 4.36D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05-0.647D-06 0.114D-03 0.239D-04-0.617D-03-0.193D-02 Coeff-Com: -0.466D-02-0.101D-01-0.502D-02 0.260D-01 0.199D+00 0.293D+00 Coeff-Com: 0.504D+00 Coeff: 0.156D-05-0.647D-06 0.114D-03 0.239D-04-0.617D-03-0.193D-02 Coeff: -0.466D-02-0.101D-01-0.502D-02 0.260D-01 0.199D+00 0.293D+00 Coeff: 0.504D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=6.78D-06 DE=-2.43D-09 OVMax= 1.56D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 9.95D-01 6.02D-02 1.02D+00 4.10D-01 7.55D-01 CP: 5.91D-01 7.31D-01 8.23D-01 8.11D-01 7.35D-01 CP: 8.28D-01 7.24D-01 7.58D-01 E= -1682.71305864777 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71305864777 IErMin=14 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D+00 BMatC= 5.89D-11 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-05 0.927D-06 0.846D-04 0.838D-04 0.295D-04-0.258D-03 Coeff-Com: -0.171D-02-0.499D-02-0.747D-02-0.817D-02 0.474D-01 0.130D+00 Coeff-Com: 0.331D+00 0.513D+00 Coeff: -0.548D-05 0.927D-06 0.846D-04 0.838D-04 0.295D-04-0.258D-03 Coeff: -0.171D-02-0.499D-02-0.747D-02-0.817D-02 0.474D-01 0.130D+00 Coeff: 0.331D+00 0.513D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=4.98D-06 DE=-6.48D-10 OVMax= 5.99D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.82D-08 CP: 9.95D-01 6.02D-02 1.02D+00 4.10D-01 7.56D-01 CP: 5.92D-01 7.30D-01 8.24D-01 8.15D-01 7.44D-01 CP: 8.37D-01 7.14D-01 7.11D-01 7.11D-01 E= -1682.71305864781 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.71305864781 IErMin=15 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D+00 BMatC= 2.11D-11 BMatP= 5.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-05 0.818D-06 0.408D-04 0.472D-04 0.604D-04 0.404D-04 Coeff-Com: -0.608D-03-0.201D-02-0.405D-02-0.581D-02 0.394D-02 0.419D-01 Coeff-Com: 0.134D+00 0.398D+00 0.435D+00 Coeff: -0.359D-05 0.818D-06 0.408D-04 0.472D-04 0.604D-04 0.404D-04 Coeff: -0.608D-03-0.201D-02-0.405D-02-0.581D-02 0.394D-02 0.419D-01 Coeff: 0.134D+00 0.398D+00 0.435D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.72D-08 MaxDP=2.79D-06 DE=-4.32D-11 OVMax= 2.51D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 9.95D-01 6.02D-02 1.02D+00 4.10D-01 7.56D-01 CP: 5.92D-01 7.31D-01 8.24D-01 8.12D-01 7.44D-01 CP: 8.39D-01 7.39D-01 7.39D-01 6.65D-01 6.98D-01 E= -1682.71305864787 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.71305864787 IErMin=16 ErrMin= 5.76D-08 ErrMax= 5.76D-08 EMaxC= 1.00D+00 BMatC= 5.46D-13 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-06 0.245D-06 0.250D-05 0.732D-05 0.379D-04 0.114D-03 Coeff-Com: 0.120D-03 0.107D-03-0.434D-03-0.225D-02-0.106D-01-0.112D-01 Coeff-Com: -0.729D-02 0.938D-01 0.169D+00 0.769D+00 Coeff: -0.646D-06 0.245D-06 0.250D-05 0.732D-05 0.379D-04 0.114D-03 Coeff: 0.120D-03 0.107D-03-0.434D-03-0.225D-02-0.106D-01-0.112D-01 Coeff: -0.729D-02 0.938D-01 0.169D+00 0.769D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.37D-07 DE=-5.82D-11 OVMax= 8.28D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 9.95D-01 6.02D-02 1.02D+00 4.10D-01 7.56D-01 CP: 5.92D-01 7.31D-01 8.24D-01 8.13D-01 7.43D-01 CP: 8.40D-01 7.43D-01 7.57D-01 7.28D-01 7.21D-01 CP: 8.08D-01 E= -1682.71305864789 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.71305864789 IErMin=17 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D+00 BMatC= 7.23D-14 BMatP= 5.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-06 0.822D-07-0.100D-05 0.936D-06 0.165D-04 0.516D-04 Coeff-Com: 0.797D-04 0.180D-03-0.332D-04-0.694D-03-0.461D-02-0.666D-02 Coeff-Com: -0.928D-02 0.252D-01 0.569D-01 0.338D+00 0.600D+00 Coeff: -0.110D-06 0.822D-07-0.100D-05 0.936D-06 0.165D-04 0.516D-04 Coeff: 0.797D-04 0.180D-03-0.332D-04-0.694D-03-0.461D-02-0.666D-02 Coeff: -0.928D-02 0.252D-01 0.569D-01 0.338D+00 0.600D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.48D-09 MaxDP=1.72D-07 DE=-2.09D-11 OVMax= 4.20D-07 SCF Done: E(RB+HF-LYP) = -1682.71305865 A.U. after 17 cycles Convg = 0.7476D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132446198744D+03 PE=-8.151933518202D+03 EE= 3.316505607340D+03 Leave Link 502 at Wed Apr 9 06:51:10 2008, MaxMem= 12582912 cpu: 346.1 (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= 2719 LenP2D= 11085. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:51:18 2008, MaxMem= 12582912 cpu: 21.3 (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 06:51:19 2008, MaxMem= 12582912 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 06:51:44 2008, MaxMem= 12582912 cpu: 98.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 8.39609831D-02-1.23922796D-01 1.29263367D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000777115 -0.001991496 -0.003368511 2 29 0.002615397 -0.001029132 0.006480136 3 29 0.000698475 0.001205212 -0.001031681 4 29 -0.001716331 -0.000465855 -0.000629058 5 29 -0.000043087 -0.000974894 0.001914112 6 29 0.000613808 0.001984516 0.001394961 7 29 -0.001880225 0.000280087 0.000730147 8 29 -0.000235536 0.002500021 -0.000998303 9 6 0.000299763 -0.010275533 -0.017587046 10 8 -0.001129379 0.008767073 0.013095243 ------------------------------------------------------------------- Cartesian Forces: Max 0.017587046 RMS 0.005030907 Leave Link 716 at Wed Apr 9 06:51:44 2008, MaxMem= 12582912 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 4 5 6 8 Eigenvalues --- 0.00999 0.01737 0.03521 0.05255 0.06454 Eigenvalues --- 0.08113 0.08482 0.10350 0.10736 0.12089 Eigenvalues --- 0.13243 0.15408 0.17058 0.18194 0.19569 Eigenvalues --- 0.24298 0.28844 0.30287 0.36869 0.52247 Eigenvalues --- 0.63804 0.65504 1.31050 1.91029 RFO step: Lambda=-4.00330172D-03. Quartic linear search produced a step of 0.09607. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 TrRot= 0.001886 -0.002683 -0.001534 -1.132929 0.000764 1.133237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.63751 0.00078 0.00033 0.01412 0.01688 -0.62064 Y1 -0.77862 -0.00199 -0.00055 -0.02305 -0.02711 -0.80573 Z1 0.94386 -0.00337 -0.00056 -0.01624 -0.01869 0.92517 X2 1.36710 0.00262 -0.00216 -0.03320 -0.03212 1.33498 Y2 -4.62733 -0.00103 -0.00079 -0.04033 -0.04318 -4.67051 Z2 -0.34247 0.00648 0.00075 0.05657 0.05212 -0.29036 X3 3.11106 0.00070 -0.00112 -0.03151 -0.03109 3.07998 Y3 -0.34702 0.00121 0.00264 0.07015 0.07198 -0.27504 Z3 -1.31847 -0.00103 -0.00117 -0.02525 -0.02914 -1.34761 X4 -4.74206 -0.00172 0.00005 0.01574 0.01760 -4.72447 Y4 -0.62064 -0.00047 -0.00126 -0.04711 -0.05191 -0.67256 Z4 -0.87248 -0.00063 0.00087 0.00529 0.00570 -0.86678 X5 -1.03211 -0.00004 0.00041 0.00833 0.01266 -1.01944 Y5 -0.85838 -0.00097 -0.00358 -0.09468 -0.10497 -0.96336 Z5 5.40370 0.00191 -0.00098 -0.03863 -0.04148 5.36222 X6 -1.62771 0.00061 0.00253 0.08456 0.08763 -1.54008 Y6 2.76752 0.00198 0.00224 0.06171 0.06179 2.82931 Z6 -1.57111 0.00139 0.00373 0.12387 0.12853 -1.44258 X7 -2.99801 -0.00188 0.00031 0.00563 0.00984 -2.98817 Y7 -4.25138 0.00028 0.00047 -0.00035 -0.00500 -4.25638 Z7 2.21373 0.00073 -0.00120 -0.02852 -0.03324 2.18050 X8 1.21747 -0.00024 0.00012 -0.02696 -0.02478 1.19269 Y8 2.57341 0.00250 0.00042 0.02698 0.02300 2.59641 Z8 3.15849 -0.00100 -0.00375 -0.13753 -0.14140 3.01709 X9 2.77917 0.00030 -0.00492 -0.05613 -0.05709 2.72208 Y9 -7.93353 -0.01028 0.00300 0.03048 0.03241 -7.90112 Z9 -1.09075 -0.01759 -0.00073 -0.00635 -0.01496 -1.10571 X10 3.27241 -0.00113 0.00446 -0.00797 0.00047 3.27287 Y10 -9.48755 0.00877 -0.00260 0.04553 0.04300 -9.44454 Z10 -2.61035 0.01310 0.00305 0.09864 0.09255 -2.51780 Item Value Threshold Converged? Maximum Force 0.017587 0.000450 NO RMS Force 0.005031 0.000300 NO Maximum Displacement 0.141400 0.001800 NO RMS Displacement 0.056346 0.001200 NO Predicted change in Energy=-1.869270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:51:45 2008, MaxMem= 12582912 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 -0.328426 -0.426372 0.489579 2 29 0 0.706439 -2.471528 -0.153649 3 29 0 1.629853 -0.145546 -0.713125 4 29 0 -2.500080 -0.355902 -0.458683 5 29 0 -0.539466 -0.509786 2.837564 6 29 0 -0.814975 1.497205 -0.763381 7 29 0 -1.581269 -2.252377 1.153870 8 29 0 0.631145 1.373960 1.596573 9 6 0 1.440462 -4.181093 -0.585114 10 8 0 1.731930 -4.997837 -1.332360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.380620 0.000000 3 Cu 2.315215 2.564351 0.000000 4 Cu 2.370706 3.853659 4.143108 0.000000 5 Cu 2.358926 3.787885 4.176843 3.838350 0.000000 6 Cu 2.346655 4.293870 2.945903 2.523178 4.131673 7 Cu 2.311967 2.644096 4.270329 2.653517 2.637576 8 Cu 2.321079 4.225722 2.939562 4.125660 2.541434 9 C 4.287407 1.909860 4.042015 5.493263 5.395678 10 O 5.335056 2.970392 4.892708 6.341986 6.533768 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.280470 0.000000 8 Cu 2.770530 4.270958 0.000000 9 C 6.112434 3.984328 6.022737 0.000000 10 O 6.999717 4.969525 7.098604 1.144728 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): 0.3144925 0.2332808 0.2141999 Leave Link 202 at Wed Apr 9 06:51:45 2008, MaxMem= 12582912 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 2031.9921970862 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 06:51:45 2008, MaxMem= 12582912 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= 11129. 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= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:51:48 2008, MaxMem= 12582912 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:51:49 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1476.66719950183 Leave Link 401 at Wed Apr 9 06:51:51 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.70808505601 DIIS: error= 3.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70808505601 IErMin= 1 ErrMin= 3.33D-03 ErrMax= 3.33D-03 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.58D-03 MaxDP=3.79D-02 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 1.00D+00 E= -1682.71208805073 Delta-E= -0.004002994720 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71208805073 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 6.55D-04 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.233D+00 0.767D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.230D+00 0.770D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=1.24D-02 DE=-4.00D-03 OVMax= 1.40D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.56D-04 CP: 1.00D+00 9.92D-01 E= -1682.71064232253 Delta-E= 0.001445728197 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.71208805073 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 2.55D-03 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 6.55D-04 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01 Coeff-Com: 0.139D-01 0.662D+00 0.324D+00 Coeff-En: 0.000D+00 0.718D+00 0.282D+00 Coeff: 0.230D-02 0.709D+00 0.289D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=6.44D-03 DE= 1.45D-03 OVMax= 8.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.89D-04 CP: 1.00D+00 9.99D-01 5.07D-01 E= -1682.71261604680 Delta-E= -0.001973724272 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.71261604680 IErMin= 4 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 7.12D-05 BMatP= 6.55D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: -0.125D-01 0.379D+00 0.145D+00 0.489D+00 Coeff-En: 0.000D+00 0.309D-01 0.000D+00 0.969D+00 Coeff: -0.124D-01 0.377D+00 0.144D+00 0.491D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=3.73D-03 DE=-1.97D-03 OVMax= 2.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.12D-05 CP: 1.00D+00 1.02D+00 4.08D-01 7.08D-01 E= -1682.71266712484 Delta-E= -0.000051078031 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71266712484 IErMin= 5 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 7.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.110D-01 0.159D+00 0.575D-01 0.364D+00 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: -0.110D-01 0.159D+00 0.573D-01 0.364D+00 0.431D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=9.02D-04 DE=-5.11D-05 OVMax= 8.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 1.02D+00 4.14D-01 7.15D-01 6.46D-01 E= -1682.71268095431 Delta-E= -0.000013829474 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71268095431 IErMin= 6 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.227D-01 0.126D-01 0.114D+00 0.255D+00 0.598D+00 Coeff: -0.314D-02 0.227D-01 0.126D-01 0.114D+00 0.255D+00 0.598D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.76D-04 DE=-1.38D-05 OVMax= 5.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.02D+00 4.23D-01 7.13D-01 6.96D-01 CP: 8.63D-01 E= -1682.71268194724 Delta-E= -0.000000992931 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71268194724 IErMin= 7 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-03-0.697D-02 0.140D-02 0.240D-01 0.128D+00 0.460D+00 Coeff-Com: 0.394D+00 Coeff: -0.509D-03-0.697D-02 0.140D-02 0.240D-01 0.128D+00 0.460D+00 Coeff: 0.394D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=3.02D-04 DE=-9.93D-07 OVMax= 1.96D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 1.02D+00 4.28D-01 7.37D-01 6.74D-01 CP: 8.02D-01 6.79D-01 E= -1682.71268227758 Delta-E= -0.000000330335 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71268227758 IErMin= 8 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 4.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.789D-02-0.143D-02-0.181D-02 0.453D-01 0.194D+00 Coeff-Com: 0.287D+00 0.485D+00 Coeff: 0.539D-04-0.789D-02-0.143D-02-0.181D-02 0.453D-01 0.194D+00 Coeff: 0.287D+00 0.485D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.41D-04 DE=-3.30D-07 OVMax= 1.34D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.02D+00 4.27D-01 7.36D-01 7.06D-01 CP: 8.35D-01 7.32D-01 7.39D-01 E= -1682.71268233805 Delta-E= -0.000000060470 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71268233805 IErMin= 9 ErrMin= 4.48D-06 ErrMax= 4.48D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.556D-02-0.178D-02-0.101D-01 0.301D-02 0.466D-01 Coeff-Com: 0.136D+00 0.352D+00 0.479D+00 Coeff: 0.228D-03-0.556D-02-0.178D-02-0.101D-01 0.301D-02 0.466D-01 Coeff: 0.136D+00 0.352D+00 0.479D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.88D-05 DE=-6.05D-08 OVMax= 3.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.90D-07 CP: 1.00D+00 1.02D+00 4.27D-01 7.37D-01 7.13D-01 CP: 8.48D-01 7.37D-01 7.19D-01 7.41D-01 E= -1682.71268234614 Delta-E= -0.000000008091 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71268234614 IErMin=10 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.197D-02-0.791D-03-0.567D-02-0.504D-02-0.491D-03 Coeff-Com: 0.343D-01 0.131D+00 0.308D+00 0.540D+00 Coeff: 0.119D-03-0.197D-02-0.791D-03-0.567D-02-0.504D-02-0.491D-03 Coeff: 0.343D-01 0.131D+00 0.308D+00 0.540D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.77D-05 DE=-8.09D-09 OVMax= 3.26D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.02D+00 4.27D-01 7.37D-01 7.12D-01 CP: 8.55D-01 7.35D-01 7.32D-01 7.04D-01 7.84D-01 E= -1682.71268234722 Delta-E= -0.000000001085 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71268234722 IErMin=11 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.399D-03-0.228D-03-0.183D-02-0.313D-02-0.657D-02 Coeff-Com: 0.179D-02 0.257D-01 0.928D-01 0.364D+00 0.527D+00 Coeff: 0.457D-04-0.399D-03-0.228D-03-0.183D-02-0.313D-02-0.657D-02 Coeff: 0.179D-02 0.257D-01 0.928D-01 0.364D+00 0.527D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.34D-05 DE=-1.09D-09 OVMax= 2.11D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.02D+00 4.27D-01 7.37D-01 7.12D-01 CP: 8.55D-01 7.45D-01 7.48D-01 7.92D-01 7.86D-01 CP: 6.12D-01 E= -1682.71268234772 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71268234772 IErMin=12 ErrMin= 4.69D-07 ErrMax= 4.69D-07 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.263D-04-0.489D-04-0.719D-03-0.183D-02-0.531D-02 Coeff-Com: -0.440D-02 0.130D-02 0.360D-01 0.228D+00 0.378D+00 0.369D+00 Coeff: 0.179D-04-0.263D-04-0.489D-04-0.719D-03-0.183D-02-0.531D-02 Coeff: -0.440D-02 0.130D-02 0.360D-01 0.228D+00 0.378D+00 0.369D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.02D-06 DE=-4.98D-10 OVMax= 5.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 1.02D+00 4.27D-01 7.37D-01 7.12D-01 CP: 8.55D-01 7.46D-01 7.50D-01 7.65D-01 8.11D-01 CP: 7.06D-01 5.89D-01 E= -1682.71268234781 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71268234781 IErMin=13 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05 0.136D-03 0.544D-04 0.846D-04-0.342D-03-0.223D-02 Coeff-Com: -0.388D-02-0.691D-02-0.952D-02 0.495D-01 0.125D+00 0.269D+00 Coeff-Com: 0.579D+00 Coeff: -0.352D-05 0.136D-03 0.544D-04 0.846D-04-0.342D-03-0.223D-02 Coeff: -0.388D-02-0.691D-02-0.952D-02 0.495D-01 0.125D+00 0.269D+00 Coeff: 0.579D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.36D-06 DE=-9.09D-11 OVMax= 2.55D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.02D+00 4.27D-01 7.37D-01 7.12D-01 CP: 8.55D-01 7.46D-01 7.50D-01 7.73D-01 8.30D-01 CP: 6.99D-01 6.49D-01 7.31D-01 E= -1682.71268234783 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71268234783 IErMin=14 ErrMin= 4.92D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 4.74D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05 0.562D-04 0.279D-04 0.104D-03 0.112D-04-0.453D-03 Coeff-Com: -0.133D-02-0.322D-02-0.716D-02 0.295D-02 0.255D-01 0.923D-01 Coeff-Com: 0.267D+00 0.624D+00 Coeff: -0.237D-05 0.562D-04 0.279D-04 0.104D-03 0.112D-04-0.453D-03 Coeff: -0.133D-02-0.322D-02-0.716D-02 0.295D-02 0.255D-01 0.923D-01 Coeff: 0.267D+00 0.624D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=3.22D-07 DE=-1.77D-11 OVMax= 6.14D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 1.02D+00 4.27D-01 7.37D-01 7.12D-01 CP: 8.55D-01 7.46D-01 7.50D-01 7.72D-01 8.36D-01 CP: 7.12D-01 6.49D-01 7.83D-01 8.44D-01 E= -1682.71268234778 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.71268234783 IErMin=15 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 4.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-06 0.106D-04 0.753D-05 0.538D-04 0.671D-04 0.151D-03 Coeff-Com: -0.112D-03-0.717D-03-0.285D-02-0.900D-02-0.689D-02 0.651D-02 Coeff-Com: 0.510D-01 0.484D+00 0.478D+00 Coeff: -0.957D-06 0.106D-04 0.753D-05 0.538D-04 0.671D-04 0.151D-03 Coeff: -0.112D-03-0.717D-03-0.285D-02-0.900D-02-0.689D-02 0.651D-02 Coeff: 0.510D-01 0.484D+00 0.478D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=1.93D-07 DE= 4.68D-11 OVMax= 3.92D-07 SCF Done: E(RB+HF-LYP) = -1682.71268235 A.U. after 15 cycles Convg = 0.6833D-08 -V/T = 2.4858 S**2 = 0.0000 KE= 1.132520708812D+03 PE=-8.175321796960D+03 EE= 3.328096208714D+03 Leave Link 502 at Wed Apr 9 06:53:08 2008, MaxMem= 12582912 cpu: 307.1 (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= 2719 LenP2D= 11129. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:53:16 2008, MaxMem= 12582912 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 06:53:16 2008, MaxMem= 12582912 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 06:53:43 2008, MaxMem= 12582912 cpu: 98.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.51183272D-01-3.15460171D-01 5.16999635D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000248268 -0.003872989 -0.004046420 2 29 0.002424334 0.004682552 0.006283877 3 29 0.001078688 -0.000702176 -0.001066696 4 29 -0.001045858 0.001427284 -0.001455378 5 29 0.001218768 0.000939674 0.002190202 6 29 -0.001260631 0.001413651 0.001073378 7 29 -0.003298180 -0.000660095 0.001423474 8 29 -0.000491164 0.002725773 0.001308399 9 6 -0.015165019 0.035080315 0.026815158 10 8 0.016290795 -0.041033990 -0.032525994 ------------------------------------------------------------------- Cartesian Forces: Max 0.041033990 RMS 0.013326884 Leave Link 716 at Wed Apr 9 06:53:43 2008, MaxMem= 12582912 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 4 5 6 9 8 Trust test=-2.01D-01 RLast= 3.09D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56283. 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 -0.62064 0.00025 -0.00950 0.00000 -0.00950 -0.63014 Y1 -0.80573 -0.00387 0.01526 0.00000 0.01526 -0.79047 Z1 0.92517 -0.00405 0.01052 0.00000 0.01052 0.93569 X2 1.33498 0.00242 0.01808 0.00000 0.01808 1.35306 Y2 -4.67051 0.00468 0.02431 0.00000 0.02431 -4.64620 Z2 -0.29036 0.00628 -0.02933 0.00000 -0.02933 -0.31969 X3 3.07998 0.00108 0.01750 0.00000 0.01750 3.09747 Y3 -0.27504 -0.00070 -0.04051 0.00000 -0.04051 -0.31556 Z3 -1.34761 -0.00107 0.01640 0.00000 0.01640 -1.33121 X4 -4.72447 -0.00105 -0.00990 0.00000 -0.00990 -4.73437 Y4 -0.67256 0.00143 0.02922 0.00000 0.02922 -0.64334 Z4 -0.86678 -0.00146 -0.00321 0.00000 -0.00321 -0.86999 X5 -1.01944 0.00122 -0.00713 0.00000 -0.00713 -1.02657 Y5 -0.96336 0.00094 0.05908 0.00000 0.05908 -0.90427 Z5 5.36222 0.00219 0.02335 0.00000 0.02335 5.38557 X6 -1.54008 -0.00126 -0.04932 0.00000 -0.04932 -1.58940 Y6 2.82931 0.00141 -0.03478 0.00000 -0.03478 2.79453 Z6 -1.44258 0.00107 -0.07234 0.00000 -0.07234 -1.51492 X7 -2.98817 -0.00330 -0.00554 0.00000 -0.00554 -2.99371 Y7 -4.25638 -0.00066 0.00281 0.00000 0.00281 -4.25356 Z7 2.18050 0.00142 0.01871 0.00000 0.01871 2.19920 X8 1.19269 -0.00049 0.01395 0.00000 0.01395 1.20664 Y8 2.59641 0.00273 -0.01295 0.00000 -0.01295 2.58346 Z8 3.01709 0.00131 0.07958 0.00000 0.07958 3.09667 X9 2.72208 -0.01517 0.03213 0.00000 0.03213 2.75421 Y9 -7.90112 0.03508 -0.01824 0.00000 -0.01824 -7.91936 Z9 -1.10571 0.02682 0.00842 0.00000 0.00842 -1.09729 X10 3.27287 0.01629 -0.00026 0.00000 -0.00026 3.27261 Y10 -9.44454 -0.04103 -0.02420 0.00000 -0.02420 -9.46875 Z10 -2.51780 -0.03253 -0.05209 0.00000 -0.05209 -2.56989 Item Value Threshold Converged? Maximum Force 0.041034 0.000450 NO RMS Force 0.013327 0.000300 NO Maximum Displacement 0.079584 0.001800 NO RMS Displacement 0.031713 0.001200 NO Predicted change in Energy=-5.673537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:53:43 2008, MaxMem= 12582912 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 -0.333453 -0.418298 0.495144 2 29 0 0.716006 -2.458666 -0.169172 3 29 0 1.639112 -0.166985 -0.704447 4 29 0 -2.505322 -0.340441 -0.460380 5 29 0 -0.543238 -0.478521 2.849919 6 29 0 -0.841076 1.478803 -0.801661 7 29 0 -1.584201 -2.250889 1.163768 8 29 0 0.638526 1.367110 1.638687 9 6 0 1.457466 -4.190744 -0.580659 10 8 0 1.731791 -5.010645 -1.359926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.388678 0.000000 3 Cu 2.322325 2.527933 0.000000 4 Cu 2.374047 3.866346 4.155236 0.000000 5 Cu 2.364867 3.823817 4.182490 3.850573 0.000000 6 Cu 2.353375 4.281145 2.978154 2.489143 4.153776 7 Cu 2.317287 2.666618 4.268798 2.671354 2.658570 8 Cu 2.332405 4.232129 2.974037 4.147962 2.503996 9 C 4.312319 1.928518 4.029759 5.526571 5.436201 10 O 5.366206 2.993712 4.888689 6.369703 6.590804 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.280858 0.000000 8 Cu 2.856045 4.272701 0.000000 9 C 6.121756 4.007219 6.040356 0.000000 10 O 7.003158 4.998108 7.131806 1.163936 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): 0.3112405 0.2309951 0.2140232 Leave Link 202 at Wed Apr 9 06:53:43 2008, MaxMem= 12582912 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 2025.3655973399 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 06:53:44 2008, MaxMem= 12582912 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= 11109. 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= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:53:47 2008, MaxMem= 12582912 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:53:48 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1473.70468731023 Leave Link 401 at Wed Apr 9 06:53:50 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.71213914414 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.71213914414 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 8.47D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 GapD= 0.111 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.90D-04 MaxDP=2.06D-02 OVMax= 1.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.86D-04 CP: 9.98D-01 E= -1682.71342754290 Delta-E= -0.001288398759 Rises=F Damp=F DIIS: error= 7.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71342754290 IErMin= 2 ErrMin= 7.52D-04 ErrMax= 7.52D-04 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 8.47D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 Coeff-Com: 0.235D+00 0.765D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.233D+00 0.767D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=7.64D-03 DE=-1.29D-03 OVMax= 7.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.52D-04 CP: 9.99D-01 9.98D-01 E= -1682.71295069839 Delta-E= 0.000476844506 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.71342754290 IErMin= 2 ErrMin= 7.52D-04 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 8.37D-04 BMatP= 2.10D-04 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: 0.127D-01 0.665D+00 0.322D+00 Coeff-En: 0.000D+00 0.721D+00 0.279D+00 Coeff: 0.254D-02 0.710D+00 0.287D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=4.01D-03 DE= 4.77D-04 OVMax= 4.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 9.99D-01 1.01D+00 5.10D-01 E= -1682.71359437701 Delta-E= -0.000643678618 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.71359437701 IErMin= 4 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: -0.129D-01 0.400D+00 0.159D+00 0.453D+00 Coeff-En: 0.000D+00 0.364D-01 0.000D+00 0.964D+00 Coeff: -0.129D-01 0.399D+00 0.159D+00 0.455D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=1.86D-03 DE=-6.44D-04 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.01D-05 CP: 9.99D-01 1.02D+00 4.15D-01 7.11D-01 E= -1682.71361242355 Delta-E= -0.000018046539 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71361242355 IErMin= 5 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.114D-01 0.159D+00 0.620D-01 0.340D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.179D+00 0.821D+00 Coeff: -0.114D-01 0.159D+00 0.619D-01 0.340D+00 0.451D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.91D-04 DE=-1.80D-05 OVMax= 5.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 9.99D-01 1.03D+00 4.17D-01 7.06D-01 6.65D-01 E= -1682.71361730214 Delta-E= -0.000004878588 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71361730214 IErMin= 6 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 6.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.185D-01 0.125D-01 0.976D-01 0.248D+00 0.626D+00 Coeff: -0.294D-02 0.185D-01 0.125D-01 0.976D-01 0.248D+00 0.626D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.34D-04 DE=-4.88D-06 OVMax= 3.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.10D-06 CP: 9.99D-01 1.03D+00 4.28D-01 7.09D-01 7.03D-01 CP: 8.63D-01 E= -1682.71361762960 Delta-E= -0.000000327459 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71361762960 IErMin= 7 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03-0.690D-02 0.138D-02 0.214D-01 0.123D+00 0.468D+00 Coeff-Com: 0.394D+00 Coeff: -0.510D-03-0.690D-02 0.138D-02 0.214D-01 0.123D+00 0.468D+00 Coeff: 0.394D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=1.38D-04 DE=-3.27D-07 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 9.99D-01 1.03D+00 4.33D-01 7.29D-01 6.89D-01 CP: 7.98D-01 7.28D-01 E= -1682.71361772050 Delta-E= -0.000000090898 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71361772050 IErMin= 8 ErrMin= 5.52D-06 ErrMax= 5.52D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-04-0.787D-02-0.185D-02-0.348D-02 0.373D-01 0.186D+00 Coeff-Com: 0.291D+00 0.499D+00 Coeff: 0.859D-04-0.787D-02-0.185D-02-0.348D-02 0.373D-01 0.186D+00 Coeff: 0.291D+00 0.499D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=8.90D-05 DE=-9.09D-08 OVMax= 8.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 9.99D-01 1.03D+00 4.31D-01 7.28D-01 7.22D-01 CP: 8.37D-01 7.66D-01 7.05D-01 E= -1682.71361773951 Delta-E= -0.000000019015 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71361773951 IErMin= 9 ErrMin= 2.90D-06 ErrMax= 2.90D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.562D-02-0.206D-02-0.981D-02 0.998D-03 0.506D-01 Coeff-Com: 0.146D+00 0.371D+00 0.449D+00 Coeff: 0.237D-03-0.562D-02-0.206D-02-0.981D-02 0.998D-03 0.506D-01 Coeff: 0.146D+00 0.371D+00 0.449D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=1.56D-05 DE=-1.90D-08 OVMax= 1.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 9.99D-01 1.03D+00 4.31D-01 7.30D-01 7.26D-01 CP: 8.51D-01 7.69D-01 6.99D-01 7.29D-01 E= -1682.71361774246 Delta-E= -0.000000002951 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71361774246 IErMin=10 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.204D-02-0.896D-03-0.543D-02-0.535D-02 0.133D-02 Coeff-Com: 0.387D-01 0.142D+00 0.289D+00 0.542D+00 Coeff: 0.128D-03-0.204D-02-0.896D-03-0.543D-02-0.535D-02 0.133D-02 Coeff: 0.387D-01 0.142D+00 0.289D+00 0.542D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=1.14D-05 DE=-2.95D-09 OVMax= 1.80D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 9.99D-01 1.03D+00 4.31D-01 7.29D-01 7.25D-01 CP: 8.58D-01 7.67D-01 7.16D-01 6.98D-01 8.09D-01 E= -1682.71361774281 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71361774281 IErMin=11 ErrMin= 6.62D-07 ErrMax= 6.62D-07 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-04-0.463D-03-0.253D-03-0.187D-02-0.312D-02-0.622D-02 Coeff-Com: 0.400D-02 0.318D-01 0.905D-01 0.362D+00 0.524D+00 Coeff: 0.502D-04-0.463D-03-0.253D-03-0.187D-02-0.312D-02-0.622D-02 Coeff: 0.400D-02 0.318D-01 0.905D-01 0.362D+00 0.524D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=7.56D-06 DE=-3.47D-10 OVMax= 1.19D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.99D-01 1.03D+00 4.31D-01 7.29D-01 7.25D-01 CP: 8.57D-01 7.79D-01 7.28D-01 7.79D-01 8.10D-01 CP: 5.93D-01 E= -1682.71361774296 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71361774296 IErMin=12 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 9.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.437D-05-0.300D-04-0.648D-03-0.171D-02-0.564D-02 Coeff-Com: -0.479D-02 0.962D-03 0.311D-01 0.222D+00 0.394D+00 0.365D+00 Coeff: 0.169D-04-0.437D-05-0.300D-04-0.648D-03-0.171D-02-0.564D-02 Coeff: -0.479D-02 0.962D-03 0.311D-01 0.222D+00 0.394D+00 0.365D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=1.93D-06 DE=-1.56D-10 OVMax= 2.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 9.99D-01 1.03D+00 4.31D-01 7.29D-01 7.25D-01 CP: 8.58D-01 7.80D-01 7.31D-01 7.56D-01 8.35D-01 CP: 6.88D-01 6.09D-01 E= -1682.71361774299 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71361774299 IErMin=13 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-05 0.146D-03 0.674D-04 0.860D-04-0.299D-03-0.247D-02 Coeff-Com: -0.429D-02-0.768D-02-0.936D-02 0.459D-01 0.137D+00 0.239D+00 Coeff-Com: 0.601D+00 Coeff: -0.418D-05 0.146D-03 0.674D-04 0.860D-04-0.299D-03-0.247D-02 Coeff: -0.429D-02-0.768D-02-0.936D-02 0.459D-01 0.137D+00 0.239D+00 Coeff: 0.601D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=9.06D-07 DE=-2.50D-11 OVMax= 1.27D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 9.99D-01 1.03D+00 4.31D-01 7.29D-01 7.25D-01 CP: 8.57D-01 7.79D-01 7.32D-01 7.63D-01 8.52D-01 CP: 6.93D-01 6.46D-01 7.57D-01 E= -1682.71361774301 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71361774301 IErMin=14 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-05 0.599D-04 0.341D-04 0.102D-03 0.337D-04-0.533D-03 Coeff-Com: -0.146D-02-0.366D-02-0.700D-02 0.188D-02 0.302D-01 0.824D-01 Coeff-Com: 0.290D+00 0.608D+00 Coeff: -0.268D-05 0.599D-04 0.341D-04 0.102D-03 0.337D-04-0.533D-03 Coeff: -0.146D-02-0.366D-02-0.700D-02 0.188D-02 0.302D-01 0.824D-01 Coeff: 0.290D+00 0.608D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.66D-09 MaxDP=2.21D-07 DE=-2.14D-11 OVMax= 3.98D-07 SCF Done: E(RB+HF-LYP) = -1682.71361774 A.U. after 14 cycles Convg = 0.9658D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132478274252D+03 PE=-8.162109537555D+03 EE= 3.321552048220D+03 Leave Link 502 at Wed Apr 9 06:55:05 2008, MaxMem= 12582912 cpu: 285.0 (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= 2719 LenP2D= 11109. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:55:12 2008, MaxMem= 12582912 cpu: 21.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 06:55:13 2008, MaxMem= 12582912 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 06:55:38 2008, MaxMem= 12582912 cpu: 98.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.14101016D-01-2.10238351D-01 9.47472380D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000544030 -0.002813736 -0.003657708 2 29 0.002628363 0.001449448 0.006369875 3 29 0.000808168 0.000283073 -0.001016589 4 29 -0.001347093 0.000449579 -0.001018255 5 29 0.000581409 -0.000028577 0.001963128 6 29 -0.000220454 0.001657038 0.001364534 7 29 -0.002468398 -0.000121920 0.001023737 8 29 -0.000490572 0.002471516 -0.000023859 9 6 -0.005613501 0.008331290 0.001313005 10 8 0.005578048 -0.011677710 -0.006317868 ------------------------------------------------------------------- Cartesian Forces: Max 0.011677710 RMS 0.003689607 Leave Link 716 at Wed Apr 9 06:55:38 2008, MaxMem= 12582912 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 4 5 7 6 8 10 Eigenvalues --- 0.01471 0.02290 0.03421 0.05282 0.06770 Eigenvalues --- 0.08110 0.08649 0.10359 0.10730 0.12472 Eigenvalues --- 0.13374 0.15581 0.17518 0.19490 0.22609 Eigenvalues --- 0.26227 0.28955 0.30333 0.37435 0.52770 Eigenvalues --- 0.63805 0.65495 1.39706 1.93230 RFO step: Lambda=-1.66622909D-03. Quartic linear search produced a step of -0.00025. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.706 TrRot= -0.000309 0.001376 0.000460 -1.203537 0.000436 1.203687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.63014 0.00054 0.00000 0.00573 0.00568 -0.62445 Y1 -0.79047 -0.00281 0.00000 -0.00830 -0.00739 -0.79786 Z1 0.93569 -0.00366 0.00000 -0.00818 -0.00794 0.92775 X2 1.35306 0.00263 0.00000 -0.01270 -0.01235 1.34071 Y2 -4.64620 0.00145 0.00000 -0.01662 -0.01492 -4.66112 Z2 -0.31969 0.00637 -0.00001 0.01970 0.01804 -0.30164 X3 3.09747 0.00081 0.00000 -0.00265 -0.00312 3.09435 Y3 -0.31556 0.00028 -0.00001 0.02963 0.03201 -0.28354 Z3 -1.33121 -0.00102 0.00000 -0.02126 -0.02140 -1.35261 X4 -4.73437 -0.00135 0.00000 -0.00215 -0.00250 -4.73687 Y4 -0.64334 0.00045 0.00001 -0.01276 -0.01173 -0.65507 Z4 -0.86999 -0.00102 0.00000 -0.00776 -0.00683 -0.87682 X5 -1.02657 0.00058 0.00000 0.01030 0.01097 -1.01560 Y5 -0.90427 -0.00003 0.00001 -0.03760 -0.03856 -0.94283 Z5 5.38557 0.00196 0.00000 -0.00282 -0.00258 5.38299 X6 -1.58940 -0.00022 -0.00001 0.03101 0.03004 -1.55936 Y6 2.79453 0.00166 -0.00001 0.04669 0.04842 2.84295 Z6 -1.51492 0.00136 -0.00001 0.06796 0.06981 -1.44511 X7 -2.99371 -0.00247 0.00000 -0.01159 -0.01092 -3.00462 Y7 -4.25356 -0.00012 0.00000 -0.00903 -0.00900 -4.26256 Z7 2.19920 0.00102 0.00000 -0.00735 -0.00815 2.19105 X8 1.20664 -0.00049 0.00000 -0.02132 -0.02155 1.18509 Y8 2.58346 0.00247 0.00000 0.03427 0.03458 2.61805 Z8 3.09667 -0.00002 0.00002 -0.05428 -0.05292 3.04375 X9 2.75421 -0.00561 0.00001 -0.02163 -0.02092 2.73329 Y9 -7.91936 0.00833 0.00000 0.01454 0.01678 -7.90258 Z9 -1.09729 0.00131 0.00000 -0.01833 -0.02152 -1.11880 X10 3.27261 0.00558 0.00000 0.02394 0.02466 3.29727 Y10 -9.46875 -0.01168 0.00000 -0.05309 -0.05019 -9.51894 Z10 -2.56989 -0.00632 -0.00001 0.03743 0.03348 -2.53640 Item Value Threshold Converged? Maximum Force 0.011678 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.069810 0.001800 NO RMS Displacement 0.027341 0.001200 NO Predicted change in Energy=-7.787385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:55:39 2008, MaxMem= 12582912 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 -0.330445 -0.422208 0.490942 2 29 0 0.709471 -2.466559 -0.159624 3 29 0 1.637460 -0.150044 -0.715772 4 29 0 -2.506646 -0.346649 -0.463993 5 29 0 -0.537433 -0.498925 2.848555 6 29 0 -0.825179 1.504423 -0.764719 7 29 0 -1.589978 -2.255651 1.159454 8 29 0 0.627124 1.385410 1.610683 9 6 0 1.446395 -4.181867 -0.592045 10 8 0 1.744842 -5.037205 -1.342207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.384121 0.000000 3 Cu 2.324410 2.556699 0.000000 4 Cu 2.377701 3.863945 4.156399 0.000000 5 Cu 2.367925 3.804667 4.190024 3.856678 0.000000 6 Cu 2.352308 4.299999 2.967195 2.518776 4.141492 7 Cu 2.322681 2.659308 4.285605 2.668361 2.654619 8 Cu 2.332004 4.240099 2.964926 4.138215 2.537566 9 C 4.297099 1.916331 4.038244 5.509249 5.416397 10 O 5.381955 3.013090 4.928316 6.391222 6.585381 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.292495 0.000000 8 Cu 2.786734 4.286780 0.000000 9 C 6.125664 3.999702 6.042995 0.000000 10 O 7.052049 5.011624 7.156733 1.176187 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): 0.3123747 0.2309689 0.2125611 Leave Link 202 at Wed Apr 9 06:55:39 2008, MaxMem= 12582912 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 2023.9640663213 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 06:55:39 2008, MaxMem= 12582912 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= 11105. 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= 617 NPtTot= 106390 NUsed= 110750 NTot= 110782 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:55:42 2008, MaxMem= 12582912 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:55:43 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1473.15244013776 Leave Link 401 at Wed Apr 9 06:55:46 2008, MaxMem= 12582912 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. 110749 words used for storage of precomputed grid. IEnd= 1081908 IEndB= 1081908 NGot= 12582912 MDV= 12357115 LenX= 12357115 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.71237552129 DIIS: error= 2.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.71237552129 IErMin= 1 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 9.26D-04 BMatP= 9.26D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.75D-04 MaxDP=1.88D-02 OVMax= 1.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.87D-04 CP: 1.00D+00 E= -1682.71330602323 Delta-E= -0.000930501945 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71330602323 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 9.26D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.811D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.803D+00 0.180D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=9.95D-03 DE=-9.31D-04 OVMax= 7.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-04 CP: 1.00D+00 2.04D+00 E= -1682.71397781883 Delta-E= -0.000671795601 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.71397781883 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 2.63D-04 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: -0.746D+00 0.141D+01 0.337D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.143D+00 0.270D+00 0.873D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=1.53D-02 DE=-6.72D-04 OVMax= 1.66D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 9.99D-01 2.15D+00 -7.71D-01 E= -1682.71239738797 Delta-E= 0.001580430866 Rises=F Damp=F DIIS: error= 4.04D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.71397781883 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 4.04D-03 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 2.63D-04 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.363D+00 0.668D+00 0.531D+00 0.163D+00 Coeff-En: 0.000D+00 0.000D+00 0.764D+00 0.236D+00 Coeff: -0.493D-01 0.909D-01 0.733D+00 0.226D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=8.07D-03 DE= 1.58D-03 OVMax= 8.51D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.33D-05 CP: 9.99D-01 2.12D+00 8.52D-02 3.56D-01 E= -1682.71424958404 Delta-E= -0.001852196076 Rises=F Damp=F DIIS: error= 9.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71424958404 IErMin= 5 ErrMin= 9.72D-04 ErrMax= 9.72D-04 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 2.63D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.72D-03 Coeff-Com: -0.845D-01 0.143D+00 0.504D+00 0.138D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.292D+00 0.000D+00 0.708D+00 Coeff: -0.837D-01 0.142D+00 0.501D+00 0.137D+00 0.304D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=2.46D-03 DE=-1.85D-03 OVMax= 3.50D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 2.10D+00 4.25D-01 2.55D-01 4.82D-01 E= -1682.71436464873 Delta-E= -0.000115064687 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71436464873 IErMin= 6 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 8.43D-07 BMatP= 1.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01-0.586D-01 0.262D+00 0.689D-01 0.229D+00 0.471D+00 Coeff: 0.270D-01-0.586D-01 0.262D+00 0.689D-01 0.229D+00 0.471D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=1.32D-04 DE=-1.15D-04 OVMax= 4.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.59D-06 CP: 1.00D+00 2.10D+00 4.34D-01 2.67D-01 4.69D-01 CP: 7.25D-01 E= -1682.71436537538 Delta-E= -0.000000726654 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71436537538 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 9.34D-08 BMatP= 8.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.553D-01 0.981D-01 0.256D-01 0.105D+00 0.312D+00 Coeff-Com: 0.487D+00 Coeff: 0.279D-01-0.553D-01 0.981D-01 0.256D-01 0.105D+00 0.312D+00 Coeff: 0.487D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=1.67D-04 DE=-7.27D-07 OVMax= 1.26D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 2.10D+00 4.35D-01 2.76D-01 4.60D-01 CP: 6.79D-01 7.32D-01 E= -1682.71436544915 Delta-E= -0.000000073771 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71436544915 IErMin= 8 ErrMin= 6.36D-06 ErrMax= 6.36D-06 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 9.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.304D-01 0.261D-01 0.731D-02 0.353D-01 0.148D+00 Coeff-Com: 0.362D+00 0.436D+00 Coeff: 0.157D-01-0.304D-01 0.261D-01 0.731D-02 0.353D-01 0.148D+00 Coeff: 0.362D+00 0.436D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.43D-05 DE=-7.38D-08 OVMax= 1.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 2.10D+00 4.31D-01 2.78D-01 4.77D-01 CP: 7.14D-01 8.01D-01 7.15D-01 E= -1682.71436547463 Delta-E= -0.000000025480 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71436547463 IErMin= 9 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-02-0.846D-02-0.772D-02-0.152D-02-0.274D-02 0.359D-01 Coeff-Com: 0.129D+00 0.288D+00 0.564D+00 Coeff: 0.458D-02-0.846D-02-0.772D-02-0.152D-02-0.274D-02 0.359D-01 Coeff: 0.129D+00 0.288D+00 0.564D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=1.23D-05 DE=-2.55D-08 OVMax= 3.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 2.10D+00 4.33D-01 2.78D-01 4.77D-01 CP: 7.31D-01 8.09D-01 7.75D-01 8.03D-01 E= -1682.71436547818 Delta-E= -0.000000003547 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71436547818 IErMin=10 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.176D-02-0.879D-02-0.186D-02-0.728D-02 0.435D-02 Coeff-Com: 0.373D-01 0.146D+00 0.414D+00 0.416D+00 Coeff: 0.105D-02-0.176D-02-0.879D-02-0.186D-02-0.728D-02 0.435D-02 Coeff: 0.373D-01 0.146D+00 0.414D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=1.89D-05 DE=-3.55D-09 OVMax= 1.10D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 2.10D+00 4.33D-01 2.78D-01 4.80D-01 CP: 7.38D-01 8.14D-01 7.47D-01 7.06D-01 7.36D-01 E= -1682.71436547878 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71436547878 IErMin=11 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.517D-03-0.358D-02-0.703D-03-0.390D-02-0.435D-02 Coeff-Com: -0.113D-02 0.327D-01 0.121D+00 0.290D+00 0.570D+00 Coeff: -0.220D-03 0.517D-03-0.358D-02-0.703D-03-0.390D-02-0.435D-02 Coeff: -0.113D-02 0.327D-01 0.121D+00 0.290D+00 0.570D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=8.03D-06 DE=-5.98D-10 OVMax= 9.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 2.10D+00 4.33D-01 2.78D-01 4.79D-01 CP: 7.38D-01 8.20D-01 7.66D-01 7.84D-01 7.04D-01 CP: 6.99D-01 E= -1682.71436547886 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71436547886 IErMin=12 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-03 0.608D-03-0.146D-02-0.268D-03-0.192D-02-0.385D-02 Coeff-Com: -0.791D-02 0.484D-02 0.401D-01 0.174D+00 0.436D+00 0.361D+00 Coeff: -0.298D-03 0.608D-03-0.146D-02-0.268D-03-0.192D-02-0.385D-02 Coeff: -0.791D-02 0.484D-02 0.401D-01 0.174D+00 0.436D+00 0.361D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=2.20D-06 DE=-8.41D-11 OVMax= 3.53D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 2.10D+00 4.33D-01 2.78D-01 4.78D-01 CP: 7.39D-01 8.22D-01 7.72D-01 7.67D-01 7.28D-01 CP: 7.84D-01 6.54D-01 E= -1682.71436547885 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.71436547886 IErMin=13 ErrMin= 9.42D-08 ErrMax= 9.42D-08 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 3.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.331D-03 0.340D-04 0.186D-04-0.221D-03-0.185D-02 Coeff-Com: -0.540D-02-0.634D-02-0.134D-01 0.320D-01 0.140D+00 0.244D+00 Coeff-Com: 0.611D+00 Coeff: -0.174D-03 0.331D-03 0.340D-04 0.186D-04-0.221D-03-0.185D-02 Coeff: -0.540D-02-0.634D-02-0.134D-01 0.320D-01 0.140D+00 0.244D+00 Coeff: 0.611D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=5.68D-07 DE= 9.55D-12 OVMax= 1.54D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 2.10D+00 4.33D-01 2.78D-01 4.78D-01 CP: 7.39D-01 8.22D-01 7.74D-01 7.71D-01 7.52D-01 CP: 8.09D-01 6.35D-01 8.55D-01 E= -1682.71436547890 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71436547890 IErMin=14 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04 0.110D-03 0.138D-03 0.323D-04 0.479D-04-0.561D-03 Coeff-Com: -0.196D-02-0.379D-02-0.899D-02 0.186D-02 0.326D-01 0.925D-01 Coeff-Com: 0.285D+00 0.603D+00 Coeff: -0.598D-04 0.110D-03 0.138D-03 0.323D-04 0.479D-04-0.561D-03 Coeff: -0.196D-02-0.379D-02-0.899D-02 0.186D-02 0.326D-01 0.925D-01 Coeff: 0.285D+00 0.603D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.31D-07 DE=-4.41D-11 OVMax= 7.16D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 1.00D+00 2.10D+00 4.33D-01 2.78D-01 4.78D-01 CP: 7.39D-01 8.22D-01 7.73D-01 7.72D-01 7.54D-01 CP: 8.14D-01 6.73D-01 8.41D-01 6.00D-01 E= -1682.71436547889 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.71436547890 IErMin=15 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 5.24D-14 BMatP= 2.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.212D-04 0.853D-04 0.166D-04 0.717D-04-0.759D-04 Coeff-Com: -0.478D-03-0.149D-02-0.422D-02-0.505D-02-0.141D-02 0.259D-01 Coeff-Com: 0.962D-01 0.355D+00 0.536D+00 Coeff: -0.124D-04 0.212D-04 0.853D-04 0.166D-04 0.717D-04-0.759D-04 Coeff: -0.478D-03-0.149D-02-0.422D-02-0.505D-02-0.141D-02 0.259D-01 Coeff: 0.962D-01 0.355D+00 0.536D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=7.67D-08 DE= 5.91D-12 OVMax= 2.00D-07 SCF Done: E(RB+HF-LYP) = -1682.71436548 A.U. after 15 cycles Convg = 0.4831D-08 -V/T = 2.4860 S**2 = 0.0000 KE= 1.132414810603D+03 PE=-8.159199044024D+03 EE= 3.320105801620D+03 Leave Link 502 at Wed Apr 9 06:57:01 2008, MaxMem= 12582912 cpu: 299.4 (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= 2719 LenP2D= 11105. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:57:10 2008, MaxMem= 12582912 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 06:57:10 2008, MaxMem= 12582912 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 06:57:47 2008, MaxMem= 12582912 cpu: 98.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 9.56684660D-02-1.85704068D-01 1.02848685D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000271220 -0.003603758 -0.003463827 2 29 0.002787952 0.003023733 0.005467170 3 29 0.000213743 -0.000701607 -0.000549480 4 29 -0.000375719 0.001178548 -0.001028855 5 29 0.001187149 0.000731820 0.001099759 6 29 -0.001050577 0.000971263 0.001443310 7 29 -0.002202702 0.000643226 0.000920721 8 29 -0.001029596 0.001759924 0.000632009 9 6 0.000839241 -0.010615322 -0.013743634 10 8 -0.000640710 0.006612173 0.009222825 ------------------------------------------------------------------- Cartesian Forces: Max 0.013743634 RMS 0.004182170 Leave Link 716 at Wed Apr 9 06:57:47 2008, MaxMem= 12582912 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 5 7 6 9 8 10 11 Trust test= 9.60D-01 RLast= 1.50D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00120 0.02151 0.02783 0.04770 0.06683 Eigenvalues --- 0.08101 0.08483 0.10294 0.10721 0.12358 Eigenvalues --- 0.13241 0.15380 0.17494 0.19490 0.23020 Eigenvalues --- 0.28049 0.29309 0.30245 0.38503 0.53463 Eigenvalues --- 0.63598 0.65447 1.51866 1.99036 RFO step: Lambda=-4.62080982D-03. Quartic linear search produced a step of 0.26109. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.263 TrRot= -0.003037 0.006408 0.001098 -0.962261 0.001145 0.962088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.62445 0.00027 0.00148 -0.00373 -0.00482 -0.62927 Y1 -0.79786 -0.00360 -0.00193 -0.00149 0.00224 -0.79562 Z1 0.92775 -0.00346 -0.00207 -0.01184 -0.01316 0.91459 X2 1.34071 0.00279 -0.00322 -0.00334 -0.01061 1.33010 Y2 -4.66112 0.00302 -0.00389 -0.03150 -0.02895 -4.69007 Z2 -0.30164 0.00547 0.00471 0.00783 0.00835 -0.29329 X3 3.09435 0.00021 -0.00082 -0.01319 -0.01800 3.07635 Y3 -0.28354 -0.00070 0.00836 0.02140 0.03695 -0.24659 Z3 -1.35261 -0.00055 -0.00559 -0.03972 -0.04646 -1.39908 X4 -4.73687 -0.00038 -0.00065 -0.01410 -0.01848 -4.75535 Y4 -0.65507 0.00118 -0.00306 0.02177 0.02677 -0.62830 Z4 -0.87682 -0.00103 -0.00178 -0.00178 0.00005 -0.87677 X5 -1.01560 0.00119 0.00286 0.01779 0.02097 -0.99463 Y5 -0.94283 0.00073 -0.01007 -0.03552 -0.04405 -0.98689 Z5 5.38299 0.00110 -0.00067 -0.00628 -0.00614 5.37685 X6 -1.55936 -0.00105 0.00784 0.01112 0.01556 -1.54380 Y6 2.84295 0.00097 0.01264 0.07840 0.09897 2.94192 Z6 -1.44511 0.00144 0.01823 0.09021 0.11330 -1.33181 X7 -3.00462 -0.00220 -0.00285 -0.02695 -0.03215 -3.03678 Y7 -4.26256 0.00064 -0.00235 0.00335 0.00589 -4.25667 Z7 2.19105 0.00092 -0.00213 -0.01654 -0.01959 2.17146 X8 1.18509 -0.00103 -0.00563 -0.02304 -0.02929 1.15580 Y8 2.61805 0.00176 0.00903 0.03649 0.04892 2.66697 Z8 3.04375 0.00063 -0.01382 -0.04656 -0.05753 2.98622 X9 2.73329 0.00084 -0.00546 0.01419 0.00356 2.73685 Y9 -7.90258 -0.01062 0.00438 -0.07465 -0.06326 -7.96584 Z9 -1.11880 -0.01374 -0.00562 -0.01241 -0.02621 -1.14501 X10 3.29727 -0.00064 0.00644 0.07315 0.07326 3.37053 Y10 -9.51894 0.00661 -0.01310 -0.07853 -0.08348 -9.60242 Z10 -2.53640 0.00922 0.00874 0.04879 0.04739 -2.48901 Item Value Threshold Converged? Maximum Force 0.013744 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.113304 0.001800 NO RMS Displacement 0.044241 0.001200 NO Predicted change in Energy=-1.226172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:57:47 2008, MaxMem= 12582912 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 -0.332996 -0.421023 0.483980 2 29 0 0.703858 -2.481877 -0.155204 3 29 0 1.627935 -0.130491 -0.740360 4 29 0 -2.516424 -0.332485 -0.463969 5 29 0 -0.526337 -0.522238 2.845306 6 29 0 -0.816944 1.556797 -0.704761 7 29 0 -1.606993 -2.252533 1.149088 8 29 0 0.611624 1.411298 1.580238 9 6 0 1.448279 -4.215343 -0.605915 10 8 0 1.783609 -5.081381 -1.317130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.393897 0.000000 3 Cu 2.329950 2.593326 0.000000 4 Cu 2.381974 3.883998 4.158474 0.000000 5 Cu 2.371390 3.789014 4.201351 3.866233 0.000000 6 Cu 2.357770 4.350372 2.970798 2.552567 4.124296 7 Cu 2.328061 2.663420 4.305558 2.667509 2.653092 8 Cu 2.334842 4.263458 2.965665 4.123620 2.575639 9 C 4.331014 1.939642 4.091011 5.551181 5.426699 10 O 5.426136 3.045218 4.986803 6.462986 6.591472 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.309516 0.000000 8 Cu 2.698740 4.304859 0.000000 9 C 6.201500 4.033279 6.094124 0.000000 10 O 7.155646 5.057745 7.205773 1.169741 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): 0.3139506 0.2289927 0.2093051 Leave Link 202 at Wed Apr 9 06:57:48 2008, MaxMem= 12582912 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 2018.2033875978 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 06:57:48 2008, MaxMem= 12582912 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= 2717 LenP2D= 11073. 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 06:57:52 2008, MaxMem= 12582912 cpu: 9.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:57:52 2008, MaxMem= 12582912 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= -1470.66428821384 Leave Link 401 at Wed Apr 9 06:57:55 2008, MaxMem= 12582912 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. IEnd= 1081915 IEndB= 1081915 NGot= 12582912 MDV= 12357108 LenX= 12357108 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.71274551160 DIIS: error= 2.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.71274551160 IErMin= 1 ErrMin= 2.44D-03 ErrMax= 2.44D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.03D-03 MaxDP=2.37D-02 OVMax= 1.80D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.15D-04 CP: 9.99D-01 E= -1682.71387528880 Delta-E= -0.001129777208 Rises=F Damp=T DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71387528880 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.776D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.767D+00 0.177D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=1.19D-02 DE=-1.13D-03 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.06D-04 CP: 9.99D-01 1.98D+00 E= -1682.71447400220 Delta-E= -0.000598713394 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.71447400220 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 7.44D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01 Coeff-Com: -0.756D+00 0.142D+01 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D+00 0.245D+00 0.885D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.25D-04 MaxDP=1.56D-02 DE=-5.99D-04 OVMax= 2.37D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.51D-04 CP: 9.98D-01 2.15D+00 -8.45D-01 E= -1682.71180481334 Delta-E= 0.002669188854 Rises=F Damp=F DIIS: error= 5.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.71447400220 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 3.38D-04 IDIUse=3 WtCom= 1.24D-01 WtEn= 8.76D-01 Coeff-Com: -0.396D+00 0.734D+00 0.509D+00 0.153D+00 Coeff-En: 0.000D+00 0.000D+00 0.758D+00 0.242D+00 Coeff: -0.489D-01 0.907D-01 0.727D+00 0.231D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=1.05D-02 DE= 2.67D-03 OVMax= 1.14D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.60D-05 CP: 9.98D-01 2.10D+00 1.05D-01 3.12D-01 E= -1682.71498351405 Delta-E= -0.003178700707 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71498351405 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.412D-01 0.639D-01 0.490D+00 0.132D+00 0.355D+00 Coeff-En: 0.000D+00 0.000D+00 0.280D+00 0.000D+00 0.720D+00 Coeff: -0.407D-01 0.631D-01 0.488D+00 0.130D+00 0.359D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=2.71D-03 DE=-3.18D-03 OVMax= 4.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 2.07D+00 4.01D-01 2.49D-01 4.81D-01 E= -1682.71517513522 Delta-E= -0.000191621171 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71517513522 IErMin= 6 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-01-0.831D-01 0.264D+00 0.658D-01 0.271D+00 0.442D+00 Coeff: 0.400D-01-0.831D-01 0.264D+00 0.658D-01 0.271D+00 0.442D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.13D-04 DE=-1.92D-04 OVMax= 5.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.10D-06 CP: 9.99D-01 2.07D+00 4.18D-01 2.49D-01 5.25D-01 CP: 6.09D-01 E= -1682.71517621918 Delta-E= -0.000001083962 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71517621918 IErMin= 7 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01-0.612D-01 0.116D+00 0.292D-01 0.132D+00 0.296D+00 Coeff-Com: 0.458D+00 Coeff: 0.305D-01-0.612D-01 0.116D+00 0.292D-01 0.132D+00 0.296D+00 Coeff: 0.458D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=1.36D-04 DE=-1.08D-06 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 9.99D-01 2.07D+00 4.17D-01 2.59D-01 5.32D-01 CP: 6.06D-01 7.10D-01 E= -1682.71517631305 Delta-E= -0.000000093869 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71517631305 IErMin= 8 ErrMin= 7.38D-06 ErrMax= 7.38D-06 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-01-0.311D-01 0.210D-01 0.594D-02 0.334D-01 0.125D+00 Coeff-Com: 0.364D+00 0.466D+00 Coeff: 0.161D-01-0.311D-01 0.210D-01 0.594D-02 0.334D-01 0.125D+00 Coeff: 0.364D+00 0.466D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=7.39D-05 DE=-9.39D-08 OVMax= 1.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 9.99D-01 2.07D+00 4.15D-01 2.64D-01 5.32D-01 CP: 6.49D-01 7.35D-01 6.93D-01 E= -1682.71517633892 Delta-E= -0.000000025869 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71517633892 IErMin= 9 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-02-0.895D-02-0.442D-02-0.101D-02 0.113D-02 0.255D-01 Coeff-Com: 0.139D+00 0.294D+00 0.550D+00 Coeff: 0.477D-02-0.895D-02-0.442D-02-0.101D-02 0.113D-02 0.255D-01 Coeff: 0.139D+00 0.294D+00 0.550D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=3.96D-05 DE=-2.59D-08 OVMax= 4.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.75D-07 CP: 9.99D-01 2.07D+00 4.17D-01 2.62D-01 5.40D-01 CP: 6.54D-01 7.57D-01 6.80D-01 7.82D-01 E= -1682.71517634263 Delta-E= -0.000000003708 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71517634263 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.241D-02-0.709D-02-0.185D-02-0.432D-02 0.116D-02 Coeff-Com: 0.565D-01 0.155D+00 0.462D+00 0.339D+00 Coeff: 0.137D-02-0.241D-02-0.709D-02-0.185D-02-0.432D-02 0.116D-02 Coeff: 0.565D-01 0.155D+00 0.462D+00 0.339D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=8.25D-06 DE=-3.71D-09 OVMax= 1.46D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 9.99D-01 2.07D+00 4.17D-01 2.62D-01 5.40D-01 CP: 6.52D-01 7.71D-01 7.39D-01 7.62D-01 7.16D-01 E= -1682.71517634415 Delta-E= -0.000000001519 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71517634415 IErMin=11 ErrMin= 6.95D-07 ErrMax= 6.95D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.172D-03-0.369D-02-0.941D-03-0.318D-02-0.561D-02 Coeff-Com: 0.917D-02 0.408D-01 0.228D+00 0.198D+00 0.537D+00 Coeff: -0.346D-04 0.172D-03-0.369D-02-0.941D-03-0.318D-02-0.561D-02 Coeff: 0.917D-02 0.408D-01 0.228D+00 0.198D+00 0.537D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=4.51D-06 DE=-1.52D-09 OVMax= 1.37D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.99D-01 2.07D+00 4.16D-01 2.62D-01 5.39D-01 CP: 6.57D-01 7.75D-01 7.34D-01 8.02D-01 6.59D-01 CP: 8.36D-01 E= -1682.71517634431 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71517634431 IErMin=12 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03 0.725D-03-0.173D-02-0.468D-03-0.176D-02-0.466D-02 Coeff-Com: -0.356D-02-0.355D-03 0.929D-01 0.892D-01 0.432D+00 0.398D+00 Coeff: -0.355D-03 0.725D-03-0.173D-02-0.468D-03-0.176D-02-0.466D-02 Coeff: -0.356D-02-0.355D-03 0.929D-01 0.892D-01 0.432D+00 0.398D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=5.45D-06 DE=-1.65D-10 OVMax= 3.79D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 9.99D-01 2.07D+00 4.16D-01 2.62D-01 5.39D-01 CP: 6.56D-01 7.76D-01 7.55D-01 8.25D-01 6.45D-01 CP: 9.26D-01 6.13D-01 E= -1682.71517634433 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71517634433 IErMin=13 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 6.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.421D-03-0.131D-03-0.569D-04-0.282D-03-0.204D-02 Coeff-Com: -0.520D-02-0.119D-01 0.201D-03 0.128D-01 0.149D+00 0.276D+00 Coeff-Com: 0.582D+00 Coeff: -0.219D-03 0.421D-03-0.131D-03-0.569D-04-0.282D-03-0.204D-02 Coeff: -0.520D-02-0.119D-01 0.201D-03 0.128D-01 0.149D+00 0.276D+00 Coeff: 0.582D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=1.44D-06 DE=-1.50D-11 OVMax= 2.13D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 9.99D-01 2.07D+00 4.16D-01 2.62D-01 5.39D-01 CP: 6.56D-01 7.77D-01 7.51D-01 8.28D-01 6.81D-01 CP: 9.43D-01 6.72D-01 7.59D-01 E= -1682.71517634438 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71517634438 IErMin=14 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.105D-03 0.123D-03 0.235D-04 0.573D-04-0.457D-03 Coeff-Com: -0.195D-02-0.579D-02-0.107D-01-0.533D-02 0.256D-01 0.960D-01 Coeff-Com: 0.279D+00 0.623D+00 Coeff: -0.567D-04 0.105D-03 0.123D-03 0.235D-04 0.573D-04-0.457D-03 Coeff: -0.195D-02-0.579D-02-0.107D-01-0.533D-02 0.256D-01 0.960D-01 Coeff: 0.279D+00 0.623D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.84D-07 DE=-4.64D-11 OVMax= 8.90D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 7.85D-09 CP: 9.99D-01 2.07D+00 4.16D-01 2.62D-01 5.40D-01 CP: 6.56D-01 7.77D-01 7.51D-01 8.30D-01 6.86D-01 CP: 9.49D-01 6.97D-01 7.42D-01 8.70D-01 E= -1682.71517634437 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.71517634438 IErMin=15 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 3.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-05 0.139D-04 0.802D-04 0.183D-04 0.597D-04-0.204D-04 Coeff-Com: -0.607D-03-0.176D-02-0.580D-02-0.476D-02-0.281D-02 0.146D-01 Coeff-Com: 0.789D-01 0.421D+00 0.501D+00 Coeff: -0.842D-05 0.139D-04 0.802D-04 0.183D-04 0.597D-04-0.204D-04 Coeff: -0.607D-03-0.176D-02-0.580D-02-0.476D-02-0.281D-02 0.146D-01 Coeff: 0.789D-01 0.421D+00 0.501D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=1.22D-07 DE= 3.64D-12 OVMax= 2.67D-07 SCF Done: E(RB+HF-LYP) = -1682.71517634 A.U. after 15 cycles Convg = 0.5942D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132463032839D+03 PE=-8.147832507327D+03 EE= 3.314450910546D+03 Leave Link 502 at Wed Apr 9 06:59:10 2008, MaxMem= 12582912 cpu: 298.3 (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= 2717 LenP2D= 11073. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:59:17 2008, MaxMem= 12582912 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 06:59:17 2008, MaxMem= 12582912 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 06:59:45 2008, MaxMem= 12582912 cpu: 98.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.17003977D-01-2.60112890D-01 6.53469147D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000828077 -0.004757978 -0.003916607 2 29 0.003979849 0.001354054 0.003456531 3 29 -0.000752638 -0.001988615 0.000239894 4 29 0.000480524 0.001665440 -0.000852178 5 29 0.001576775 0.001296125 0.000283613 6 29 -0.001785288 -0.000203513 0.001288953 7 29 -0.001699753 0.001541230 0.000723692 8 29 -0.001233831 0.000880499 0.001494941 9 6 -0.003024275 0.000678283 -0.004880274 10 8 0.001630559 -0.000465526 0.002161435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004880274 RMS 0.002137144 Leave Link 716 at Wed Apr 9 06:59:45 2008, MaxMem= 12582912 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 7 6 9 8 10 11 12 Trust test= 6.61D-01 RLast= 2.42D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00933 0.02133 0.03384 0.05537 0.06522 Eigenvalues --- 0.08056 0.08140 0.10370 0.10710 0.12120 Eigenvalues --- 0.13076 0.15327 0.17479 0.19480 0.22789 Eigenvalues --- 0.27904 0.29214 0.30278 0.39256 0.53712 Eigenvalues --- 0.63452 0.65431 1.54329 1.99473 RFO step: Lambda=-5.60870250D-04. Quartic linear search produced a step of 0.51647. TrRot= -0.000259 0.000345 0.000112 -1.006733 0.000337 1.006641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.62927 0.00083 -0.00249 0.00584 0.00318 -0.62610 Y1 -0.79562 -0.00476 0.00116 -0.01548 -0.01417 -0.80979 Z1 0.91459 -0.00392 -0.00680 -0.01172 -0.01852 0.89607 X2 1.33010 0.00398 -0.00548 0.00133 -0.00489 1.32521 Y2 -4.69007 0.00135 -0.01495 -0.01620 -0.03085 -4.72092 Z2 -0.29329 0.00346 0.00431 0.00993 0.01277 -0.28052 X3 3.07635 -0.00075 -0.00930 -0.00870 -0.01853 3.05782 Y3 -0.24659 -0.00199 0.01908 -0.01188 0.00768 -0.23892 Z3 -1.39908 0.00024 -0.02400 -0.01678 -0.04128 -1.44036 X4 -4.75535 0.00048 -0.00954 0.00587 -0.00415 -4.75950 Y4 -0.62830 0.00167 0.01382 0.00471 0.01957 -0.60873 Z4 -0.87677 -0.00085 0.00002 -0.01296 -0.01214 -0.88891 X5 -0.99463 0.00158 0.01083 0.02300 0.03444 -0.96019 Y5 -0.98689 0.00130 -0.02275 -0.01893 -0.04277 -1.02966 Z5 5.37685 0.00028 -0.00317 -0.00931 -0.01249 5.36436 X6 -1.54380 -0.00179 0.00804 0.00804 0.01588 -1.52792 Y6 2.94192 -0.00020 0.05112 0.03225 0.08419 3.02611 Z6 -1.33181 0.00129 0.05852 0.06571 0.12548 -1.20633 X7 -3.03678 -0.00170 -0.01661 -0.01427 -0.03113 -3.06791 Y7 -4.25667 0.00154 0.00304 0.00587 0.00893 -4.24774 Z7 2.17146 0.00072 -0.01012 -0.00803 -0.01869 2.15277 X8 1.15580 -0.00123 -0.01513 -0.03002 -0.04463 1.11118 Y8 2.66697 0.00088 0.02527 0.02808 0.05275 2.71972 Z8 2.98622 0.00149 -0.02971 -0.03043 -0.05946 2.92676 X9 2.73685 -0.00302 0.00184 -0.00575 -0.00511 2.73174 Y9 -7.96584 0.00068 -0.03267 0.01704 -0.01520 -7.98105 Z9 -1.14501 -0.00488 -0.01354 -0.01221 -0.02840 -1.17341 X10 3.37053 0.00163 0.03784 0.01870 0.05495 3.42548 Y10 -9.60242 -0.00047 -0.04312 -0.02773 -0.07012 -9.67254 Z10 -2.48901 0.00216 0.02448 0.03152 0.05274 -2.43628 Item Value Threshold Converged? Maximum Force 0.004880 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.125476 0.001800 NO RMS Displacement 0.041671 0.001200 NO Predicted change in Energy=-3.223126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:59:45 2008, MaxMem= 12582912 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 -0.331316 -0.428522 0.474179 2 29 0 0.701272 -2.498201 -0.148447 3 29 0 1.618127 -0.126429 -0.762205 4 29 0 -2.518621 -0.322127 -0.470392 5 29 0 -0.508113 -0.544872 2.838698 6 29 0 -0.808541 1.601350 -0.638362 7 29 0 -1.623468 -2.247810 1.139195 8 29 0 0.588010 1.439213 1.548772 9 6 0 1.445573 -4.223389 -0.620944 10 8 0 1.812687 -5.118488 -1.289222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.395302 0.000000 3 Cu 2.328139 2.615841 0.000000 4 Cu 2.384919 3.899572 4.151643 0.000000 5 Cu 2.373972 3.768440 4.202677 3.878381 0.000000 6 Cu 2.363445 4.396120 2.981489 2.579215 4.097130 7 Cu 2.328456 2.669294 4.315497 2.664644 2.651853 8 Cu 2.342721 4.289127 2.975398 4.102499 2.608061 9 C 4.331009 1.937398 4.103024 5.563933 5.414563 10 O 5.449964 3.066352 5.023569 6.514277 6.583601 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.317388 0.000000 8 Cu 2.600038 4.318856 0.000000 9 C 6.245712 4.052162 6.124389 0.000000 10 O 7.242284 5.093639 7.249654 1.175828 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): 0.3168564 0.2275415 0.2069957 Leave Link 202 at Wed Apr 9 06:59:46 2008, MaxMem= 12582912 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 2015.8289178420 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 06:59:46 2008, MaxMem= 12582912 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= 11065. 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 06:59:49 2008, MaxMem= 12582912 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:59:49 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1469.72858667036 Leave Link 401 at Wed Apr 9 06:59:52 2008, MaxMem= 12582912 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. IEnd= 1081915 IEndB= 1081915 NGot= 12582912 MDV= 12357108 LenX= 12357108 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.71264995882 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.71264995882 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.08D-03 MaxDP=2.19D-02 OVMax= 1.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.38D-04 CP: 1.00D+00 E= -1682.71401541606 Delta-E= -0.001365457232 Rises=F Damp=T DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71401541606 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.993D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.980D+00 0.198D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.37D-04 MaxDP=1.18D-02 DE=-1.37D-03 OVMax= 1.44D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-04 CP: 1.00D+00 2.04D+00 E= -1682.71515444516 Delta-E= -0.001139029107 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.71515444516 IErMin= 3 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 3.71D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.766D+00 0.144D+01 0.322D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.757D+00 0.143D+01 0.330D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=6.01D-03 DE=-1.14D-03 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.59D-05 CP: 1.00D+00 2.09D+00 3.80D-01 E= -1682.71554443852 Delta-E= -0.000389993357 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.71554443852 IErMin= 4 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.99D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.408D+00 0.758D+00 0.226D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.407D+00 0.756D+00 0.226D+00 0.426D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=1.56D-03 DE=-3.90D-04 OVMax= 1.95D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 1.00D+00 2.10D+00 3.86D-01 6.53D-01 E= -1682.71555991575 Delta-E= -0.000015477233 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71555991575 IErMin= 5 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-01 0.158D+00 0.824D-01 0.276D+00 0.571D+00 Coeff: -0.866D-01 0.158D+00 0.824D-01 0.276D+00 0.571D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=5.56D-04 DE=-1.55D-05 OVMax= 8.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 2.11D+00 4.07D-01 6.54D-01 7.02D-01 E= -1682.71556194456 Delta-E= -0.000002028804 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71556194456 IErMin= 6 ErrMin= 6.24D-05 ErrMax= 6.24D-05 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.601D-02 0.309D-01 0.160D+00 0.456D+00 0.351D+00 Coeff: -0.446D-02 0.601D-02 0.309D-01 0.160D+00 0.456D+00 0.351D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.69D-06 MaxDP=2.44D-04 DE=-2.03D-06 OVMax= 3.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.47D-06 CP: 1.00D+00 2.10D+00 4.12D-01 6.66D-01 7.61D-01 CP: 6.27D-01 E= -1682.71556287706 Delta-E= -0.000000932507 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71556287706 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.254D-01 0.344D-02 0.591D-01 0.204D+00 0.232D+00 Coeff-Com: 0.513D+00 Coeff: 0.131D-01-0.254D-01 0.344D-02 0.591D-01 0.204D+00 0.232D+00 Coeff: 0.513D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=2.11D-04 DE=-9.33D-07 OVMax= 1.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 2.10D+00 4.15D-01 6.94D-01 7.44D-01 CP: 6.15D-01 7.97D-01 E= -1682.71556293930 Delta-E= -0.000000062235 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71556293930 IErMin= 8 ErrMin= 8.86D-06 ErrMax= 8.86D-06 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 8.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.234D-01-0.356D-02 0.167D-01 0.720D-01 0.113D+00 Coeff-Com: 0.423D+00 0.390D+00 Coeff: 0.123D-01-0.234D-01-0.356D-02 0.167D-01 0.720D-01 0.113D+00 Coeff: 0.423D+00 0.390D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=5.30D-05 DE=-6.22D-08 OVMax= 1.37D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 2.10D+00 4.11D-01 7.04D-01 7.63D-01 CP: 6.50D-01 7.81D-01 6.67D-01 E= -1682.71556297569 Delta-E= -0.000000036396 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71556297569 IErMin= 9 ErrMin= 3.65D-06 ErrMax= 3.65D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-02-0.960D-02-0.285D-02-0.486D-02 0.112D-02 0.179D-01 Coeff-Com: 0.121D+00 0.231D+00 0.642D+00 Coeff: 0.513D-02-0.960D-02-0.285D-02-0.486D-02 0.112D-02 0.179D-01 Coeff: 0.121D+00 0.231D+00 0.642D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=4.62D-05 DE=-3.64D-08 OVMax= 5.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 2.10D+00 4.13D-01 7.00D-01 7.76D-01 CP: 6.50D-01 8.48D-01 6.64D-01 7.71D-01 E= -1682.71556297966 Delta-E= -0.000000003966 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71556297966 IErMin=10 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.399D-02-0.167D-02-0.553D-02-0.971D-02 0.276D-03 Coeff-Com: 0.354D-01 0.125D+00 0.477D+00 0.381D+00 Coeff: 0.216D-02-0.399D-02-0.167D-02-0.553D-02-0.971D-02 0.276D-03 Coeff: 0.354D-01 0.125D+00 0.477D+00 0.381D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=1.20D-05 DE=-3.97D-09 OVMax= 1.81D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 2.10D+00 4.13D-01 7.01D-01 7.75D-01 CP: 6.55D-01 8.38D-01 6.93D-01 8.29D-01 7.06D-01 E= -1682.71556298074 Delta-E= -0.000000001082 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71556298074 IErMin=11 ErrMin= 7.19D-07 ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.404D-03-0.479D-03-0.257D-02-0.741D-02-0.397D-02 Coeff-Com: -0.106D-01 0.343D-01 0.202D+00 0.298D+00 0.491D+00 Coeff: 0.237D-03-0.404D-03-0.479D-03-0.257D-02-0.741D-02-0.397D-02 Coeff: -0.106D-01 0.343D-01 0.202D+00 0.298D+00 0.491D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.77D-06 DE=-1.08D-09 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 2.10D+00 4.13D-01 7.02D-01 7.74D-01 CP: 6.60D-01 8.42D-01 6.96D-01 8.46D-01 7.06D-01 CP: 7.68D-01 E= -1682.71556298092 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71556298092 IErMin=12 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-04 0.200D-03-0.115D-03-0.926D-03-0.325D-02-0.266D-02 Coeff-Com: -0.104D-01 0.815D-02 0.640D-01 0.147D+00 0.344D+00 0.454D+00 Coeff: -0.958D-04 0.200D-03-0.115D-03-0.926D-03-0.325D-02-0.266D-02 Coeff: -0.104D-01 0.815D-02 0.640D-01 0.147D+00 0.344D+00 0.454D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=3.64D-06 DE=-1.78D-10 OVMax= 2.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 2.10D+00 4.13D-01 7.02D-01 7.74D-01 CP: 6.60D-01 8.43D-01 7.11D-01 8.59D-01 7.34D-01 CP: 7.33D-01 6.77D-01 E= -1682.71556298098 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71556298098 IErMin=13 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.351D-03 0.638D-04-0.644D-04-0.657D-03-0.154D-02 Coeff-Com: -0.626D-02-0.403D-02-0.569D-02 0.356D-01 0.137D+00 0.349D+00 Coeff-Com: 0.496D+00 Coeff: -0.184D-03 0.351D-03 0.638D-04-0.644D-04-0.657D-03-0.154D-02 Coeff: -0.626D-02-0.403D-02-0.569D-02 0.356D-01 0.137D+00 0.349D+00 Coeff: 0.496D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=1.06D-06 DE=-5.55D-11 OVMax= 1.53D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 2.10D+00 4.13D-01 7.02D-01 7.74D-01 CP: 6.59D-01 8.45D-01 7.10D-01 8.59D-01 7.57D-01 CP: 7.69D-01 6.98D-01 8.30D-01 E= -1682.71556298100 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71556298100 IErMin=14 ErrMin= 4.70D-08 ErrMax= 4.70D-08 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 6.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.156D-03 0.553D-04 0.106D-03 0.120D-03-0.375D-03 Coeff-Com: -0.185D-02-0.378D-02-0.116D-01-0.128D-02 0.260D-01 0.139D+00 Coeff-Com: 0.248D+00 0.605D+00 Coeff: -0.831D-04 0.156D-03 0.553D-04 0.106D-03 0.120D-03-0.375D-03 Coeff: -0.185D-02-0.378D-02-0.116D-01-0.128D-02 0.260D-01 0.139D+00 Coeff: 0.248D+00 0.605D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.97D-07 DE=-1.91D-11 OVMax= 1.09D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 1.00D+00 2.10D+00 4.13D-01 7.02D-01 7.74D-01 CP: 6.59D-01 8.45D-01 7.09D-01 8.60D-01 7.60D-01 CP: 7.77D-01 7.46D-01 8.04D-01 6.90D-01 E= -1682.71556298100 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.71556298100 IErMin=15 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 9.78D-14 BMatP= 4.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.491D-04 0.251D-04 0.631D-04 0.153D-03-0.175D-04 Coeff-Com: -0.355D-03-0.172D-02-0.647D-02-0.638D-02-0.262D-02 0.385D-01 Coeff-Com: 0.794D-01 0.367D+00 0.532D+00 Coeff: -0.266D-04 0.491D-04 0.251D-04 0.631D-04 0.153D-03-0.175D-04 Coeff: -0.355D-03-0.172D-02-0.647D-02-0.638D-02-0.262D-02 0.385D-01 Coeff: 0.794D-01 0.367D+00 0.532D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=1.53D-07 DE=-9.55D-12 OVMax= 2.08D-07 SCF Done: E(RB+HF-LYP) = -1682.71556298 A.U. after 15 cycles Convg = 0.5539D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132425600967D+03 PE=-8.143020175669D+03 EE= 3.312050093879D+03 Leave Link 502 at Wed Apr 9 07:01:07 2008, MaxMem= 12582912 cpu: 297.9 (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= 2716 LenP2D= 11065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 07:01:13 2008, MaxMem= 12582912 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 07:01:14 2008, MaxMem= 12582912 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 07:01:39 2008, MaxMem= 12582912 cpu: 98.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.10503981D-01-2.67496548D-01 5.43942347D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001178041 -0.004755932 -0.003802776 2 29 0.004081516 0.002002751 0.002156858 3 29 -0.000773351 -0.002644583 0.000446918 4 29 0.000865470 0.001850629 -0.000702370 5 29 0.001764843 0.001534912 -0.000262779 6 29 -0.002845932 -0.000847012 0.000196765 7 29 -0.001540308 0.001913982 0.000767517 8 29 -0.000911007 -0.000052299 0.002847242 9 6 0.000702005 -0.008861087 -0.010452176 10 8 -0.002521278 0.009858638 0.008804803 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452176 RMS 0.003981381 Leave Link 716 at Wed Apr 9 07:01:39 2008, MaxMem= 12582912 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 7 9 11 12 13 Trust test= 1.20D+00 RLast= 2.28D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00927 0.02082 0.03380 0.05747 0.06420 Eigenvalues --- 0.07919 0.08104 0.10407 0.10699 0.11990 Eigenvalues --- 0.12999 0.15290 0.17470 0.19469 0.22600 Eigenvalues --- 0.27691 0.29117 0.30306 0.39414 0.53737 Eigenvalues --- 0.63346 0.65424 1.54743 1.98881 RFO step: Lambda=-6.69097013D-04. Quartic linear search produced a step of -0.00806. TrRot= -0.001639 0.002286 0.000170 -0.585727 0.000543 0.585217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.62610 0.00118 -0.00003 -0.00108 -0.00276 -0.62886 Y1 -0.80979 -0.00476 0.00011 -0.00851 -0.00606 -0.81585 Z1 0.89607 -0.00380 0.00015 -0.01156 -0.01120 0.88487 X2 1.32521 0.00408 0.00004 0.00903 0.00489 1.33010 Y2 -4.72092 0.00200 0.00025 -0.02261 -0.02067 -4.74159 Z2 -0.28052 0.00216 -0.00010 -0.00110 -0.00307 -0.28359 X3 3.05782 -0.00077 0.00015 -0.00377 -0.00606 3.05176 Y3 -0.23892 -0.00264 -0.00006 -0.03685 -0.03574 -0.27466 Z3 -1.44036 0.00045 0.00033 -0.02531 -0.02627 -1.46663 X4 -4.75950 0.00087 0.00003 -0.01048 -0.01279 -4.77229 Y4 -0.60873 0.00185 -0.00016 0.03214 0.03697 -0.57176 Z4 -0.88891 -0.00070 0.00010 -0.01104 -0.00879 -0.89770 X5 -0.96019 0.00176 -0.00028 0.02495 0.02494 -0.93525 Y5 -1.02966 0.00153 0.00034 -0.00246 -0.00097 -1.03063 Z5 5.36436 -0.00026 0.00010 -0.00049 -0.00010 5.36426 X6 -1.52792 -0.00285 -0.00013 -0.02387 -0.02461 -1.55253 Y6 3.02611 -0.00085 -0.00068 0.03531 0.03806 3.06417 Z6 -1.20633 0.00020 -0.00101 0.03553 0.03631 -1.17002 X7 -3.06791 -0.00154 0.00025 -0.03091 -0.03348 -3.10139 Y7 -4.24774 0.00191 -0.00007 0.01585 0.01899 -4.22875 Z7 2.15277 0.00077 0.00015 -0.00383 -0.00338 2.14939 X8 1.11118 -0.00091 0.00036 -0.00943 -0.00799 1.10319 Y8 2.71972 -0.00005 -0.00043 0.01560 0.01602 2.73573 Z8 2.92676 0.00285 0.00048 0.00822 0.00919 2.93595 X9 2.73174 0.00070 0.00004 0.01478 0.00857 2.74030 Y9 -7.98105 -0.00886 0.00012 -0.04414 -0.04278 -8.02383 Z9 -1.17341 -0.01045 0.00023 0.00400 0.00074 -1.17267 X10 3.42548 -0.00252 -0.00044 0.05741 0.04930 3.47478 Y10 -9.67254 0.00986 0.00057 -0.00563 -0.00382 -9.67636 Z10 -2.43628 0.00880 -0.00043 0.01129 0.00656 -2.42972 Item Value Threshold Converged? Maximum Force 0.010452 0.000450 NO RMS Force 0.003981 0.000300 NO Maximum Displacement 0.049296 0.001800 NO RMS Displacement 0.022005 0.001200 NO Predicted change in Energy=-3.532860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 07:01:40 2008, MaxMem= 12582912 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 -0.332776 -0.431727 0.468253 2 29 0 0.703858 -2.509140 -0.150069 3 29 0 1.614920 -0.145341 -0.776107 4 29 0 -2.525387 -0.302565 -0.475041 5 29 0 -0.494915 -0.545384 2.838644 6 29 0 -0.821565 1.621488 -0.619148 7 29 0 -1.641185 -2.237759 1.137408 8 29 0 0.583781 1.447688 1.553636 9 6 0 1.450106 -4.246027 -0.620551 10 8 0 1.838774 -5.120508 -1.285753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.402620 0.000000 3 Cu 2.328942 2.609502 0.000000 4 Cu 2.390403 3.924616 4.154215 0.000000 5 Cu 2.378646 3.771711 4.204505 3.893878 0.000000 6 Cu 2.374247 4.428210 3.013766 2.574054 4.093697 7 Cu 2.328401 2.688954 4.317635 2.669603 2.659374 8 Cu 2.355914 4.309700 3.004778 4.104369 2.605218 9 C 4.348914 1.948080 4.106944 5.601484 5.426224 10 O 5.456816 3.065461 5.006210 6.551010 6.586996 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.318686 0.000000 8 Cu 2.593491 4.325070 0.000000 9 C 6.291918 4.084072 6.155973 0.000000 10 O 7.278481 5.127579 7.264870 1.165449 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): 0.3166252 0.2256585 0.2057592 Leave Link 202 at Wed Apr 9 07:01:40 2008, MaxMem= 12582912 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 2011.0032293734 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 07:01:40 2008, MaxMem= 12582912 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= 11058. 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 07:01:43 2008, MaxMem= 12582912 cpu: 8.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 07:01:44 2008, MaxMem= 12582912 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= -1467.30590627051 Leave Link 401 at Wed Apr 9 07:01:47 2008, MaxMem= 12582912 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. IEnd= 1081915 IEndB= 1081915 NGot= 12582912 MDV= 12357108 LenX= 12357108 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.71525310587 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.71525310587 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-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=5.63D-04 MaxDP=1.18D-02 OVMax= 9.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.80D-04 CP: 9.99D-01 E= -1682.71558024896 Delta-E= -0.000327143088 Rises=F Damp=T DIIS: error= 7.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71558024896 IErMin= 2 ErrMin= 7.82D-04 ErrMax= 7.82D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: -0.548D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D+00 0.154D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.02D-04 MaxDP=6.22D-03 DE=-3.27D-04 OVMax= 6.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.99D-01 1.91D+00 E= -1682.71571028425 Delta-E= -0.000130035290 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.71571028425 IErMin= 2 ErrMin= 7.82D-04 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 Coeff-Com: -0.687D+00 0.132D+01 0.362D+00 Coeff-En: 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.142D+00 0.447D+00 0.695D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=9.38D-03 DE=-1.30D-04 OVMax= 1.10D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 9.99D-01 2.11D+00 -4.47D-01 E= -1682.71520294560 Delta-E= 0.000507338647 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.71571028425 IErMin= 2 ErrMin= 7.82D-04 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 1.69D-01 WtEn= 8.31D-01 Coeff-Com: -0.380D+00 0.712D+00 0.493D+00 0.175D+00 Coeff-En: 0.000D+00 0.000D+00 0.682D+00 0.318D+00 Coeff: -0.643D-01 0.120D+00 0.650D+00 0.293D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=4.68D-03 DE= 5.07D-04 OVMax= 5.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 9.99D-01 2.04D+00 2.70D-01 2.47D-01 E= -1682.71592923514 Delta-E= -0.000726289543 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71592923514 IErMin= 5 ErrMin= 5.48D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.198D-01 0.161D-01 0.468D+00 0.212D+00 0.324D+00 Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.000D+00 0.848D+00 Coeff: -0.196D-01 0.160D-01 0.466D+00 0.211D+00 0.327D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=1.19D-03 DE=-7.26D-04 OVMax= 1.52D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 9.99D-01 2.03D+00 4.44D-01 2.87D-01 3.96D-01 E= -1682.71596145270 Delta-E= -0.000032217561 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71596145270 IErMin= 6 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 4.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-01-0.978D-01 0.217D+00 0.101D+00 0.223D+00 0.511D+00 Coeff: 0.460D-01-0.978D-01 0.217D+00 0.101D+00 0.223D+00 0.511D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.33D-06 MaxDP=3.34D-04 DE=-3.22D-05 OVMax= 2.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 9.99D-01 2.02D+00 4.65D-01 3.12D-01 4.74D-01 CP: 6.09D-01 E= -1682.71596180540 Delta-E= -0.000000352692 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71596180540 IErMin= 7 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-01-0.888D-01 0.125D+00 0.604D-01 0.148D+00 0.408D+00 Coeff-Com: 0.303D+00 Coeff: 0.435D-01-0.888D-01 0.125D+00 0.604D-01 0.148D+00 0.408D+00 Coeff: 0.303D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.28D-04 DE=-3.53D-07 OVMax= 4.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 9.99D-01 2.02D+00 4.63D-01 3.01D-01 4.84D-01 CP: 6.73D-01 6.20D-01 E= -1682.71596187370 Delta-E= -0.000000068304 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71596187370 IErMin= 8 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.294D-01 0.141D-01 0.877D-02 0.267D-01 0.129D+00 Coeff-Com: 0.165D+00 0.671D+00 Coeff: 0.151D-01-0.294D-01 0.141D-01 0.877D-02 0.267D-01 0.129D+00 Coeff: 0.165D+00 0.671D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.85D-07 MaxDP=3.10D-05 DE=-6.83D-08 OVMax= 5.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 9.99D-01 2.02D+00 4.62D-01 3.06D-01 4.91D-01 CP: 6.88D-01 6.42D-01 1.04D+00 E= -1682.71596187719 Delta-E= -0.000000003495 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71596187719 IErMin= 9 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-02-0.712D-02-0.823D-02-0.225D-02-0.427D-02 0.268D-01 Coeff-Com: 0.704D-01 0.523D+00 0.398D+00 Coeff: 0.392D-02-0.712D-02-0.823D-02-0.225D-02-0.427D-02 0.268D-01 Coeff: 0.704D-01 0.523D+00 0.398D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=1.40D-05 DE=-3.50D-09 OVMax= 3.01D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 9.99D-01 2.02D+00 4.62D-01 3.05D-01 4.91D-01 CP: 7.15D-01 6.50D-01 1.01D+00 6.14D-01 E= -1682.71596187947 Delta-E= -0.000000002279 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71596187947 IErMin=10 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.251D-02-0.798D-02-0.334D-02-0.820D-02-0.116D-01 Coeff-Com: 0.112D-01 0.152D+00 0.225D+00 0.641D+00 Coeff: -0.115D-02 0.251D-02-0.798D-02-0.334D-02-0.820D-02-0.116D-01 Coeff: 0.112D-01 0.152D+00 0.225D+00 0.641D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=1.13D-05 DE=-2.28D-09 OVMax= 1.66D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 9.99D-01 2.02D+00 4.62D-01 3.06D-01 4.93D-01 CP: 7.13D-01 6.72D-01 1.02D+00 6.65D-01 8.78D-01 E= -1682.71596187964 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71596187964 IErMin=11 ErrMin= 3.18D-07 ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-03 0.167D-02-0.342D-02-0.155D-02-0.367D-02-0.867D-02 Coeff-Com: -0.208D-02 0.242D-01 0.975D-01 0.445D+00 0.452D+00 Coeff: -0.800D-03 0.167D-02-0.342D-02-0.155D-02-0.367D-02-0.867D-02 Coeff: -0.208D-02 0.242D-01 0.975D-01 0.445D+00 0.452D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=1.98D-06 DE=-1.65D-10 OVMax= 5.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 9.99D-01 2.02D+00 4.62D-01 3.06D-01 4.93D-01 CP: 7.13D-01 6.81D-01 1.03D+00 6.73D-01 9.08D-01 CP: 7.13D-01 E= -1682.71596187970 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71596187970 IErMin=12 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 4.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.834D-03-0.730D-03-0.429D-03-0.933D-03-0.448D-02 Coeff-Com: -0.666D-02-0.211D-01 0.216D-01 0.187D+00 0.359D+00 0.466D+00 Coeff: -0.416D-03 0.834D-03-0.730D-03-0.429D-03-0.933D-03-0.448D-02 Coeff: -0.666D-02-0.211D-01 0.216D-01 0.187D+00 0.359D+00 0.466D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=1.74D-06 DE=-6.00D-11 OVMax= 1.92D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 9.99D-01 2.02D+00 4.62D-01 3.06D-01 4.94D-01 CP: 7.15D-01 6.79D-01 1.04D+00 6.93D-01 9.29D-01 CP: 7.47D-01 6.57D-01 E= -1682.71596187970 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71596187970 IErMin=13 ErrMin= 6.77D-08 ErrMax= 6.77D-08 EMaxC= 1.00D-01 BMatC= 7.18D-13 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.267D-03 0.707D-04-0.267D-04-0.393D-04-0.121D-02 Coeff-Com: -0.355D-02-0.140D-01-0.486D-03 0.340D-01 0.128D+00 0.239D+00 Coeff-Com: 0.619D+00 Coeff: -0.140D-03 0.267D-03 0.707D-04-0.267D-04-0.393D-04-0.121D-02 Coeff: -0.355D-02-0.140D-01-0.486D-03 0.340D-01 0.128D+00 0.239D+00 Coeff: 0.619D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=3.94D-07 DE=-1.36D-12 OVMax= 1.54D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 9.99D-01 2.02D+00 4.62D-01 3.06D-01 4.94D-01 CP: 7.15D-01 6.79D-01 1.04D+00 6.95D-01 9.39D-01 CP: 7.66D-01 6.40D-01 7.47D-01 E= -1682.71596187970 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.71596187970 IErMin=14 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 7.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.339D-04 0.195D-03 0.645D-04 0.151D-03-0.191D-03 Coeff-Com: -0.139D-02-0.768D-02-0.375D-02-0.330D-02 0.361D-01 0.101D+00 Coeff-Com: 0.388D+00 0.491D+00 Coeff: -0.216D-04 0.339D-04 0.195D-03 0.645D-04 0.151D-03-0.191D-03 Coeff: -0.139D-02-0.768D-02-0.375D-02-0.330D-02 0.361D-01 0.101D+00 Coeff: 0.388D+00 0.491D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=2.17D-07 DE= 2.73D-12 OVMax= 3.30D-07 SCF Done: E(RB+HF-LYP) = -1682.71596188 A.U. after 14 cycles Convg = 0.8595D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132491533676D+03 PE=-8.133530135329D+03 EE= 3.307319410400D+03 Leave Link 502 at Wed Apr 9 07:02:57 2008, MaxMem= 12582912 cpu: 278.6 (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= 11058. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 07:03:05 2008, MaxMem= 12582912 cpu: 21.4 (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 07:03:06 2008, MaxMem= 12582912 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 07:03:31 2008, MaxMem= 12582912 cpu: 97.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.25620595D-01-3.14920115D-01 3.43775930D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001537323 -0.003566607 -0.003749346 2 29 0.003814429 0.001353247 0.002059374 3 29 -0.000851010 -0.002689672 0.000560757 4 29 0.001173041 0.001632730 -0.000361004 5 29 0.001623264 0.001432306 -0.000771565 6 29 -0.002548279 -0.001633625 0.000522963 7 29 -0.001236701 0.002064464 0.000723124 8 29 -0.001306688 -0.001035898 0.002365515 9 6 -0.005815979 0.007709767 0.000811174 10 8 0.003610600 -0.005266712 -0.002160992 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709767 RMS 0.002774803 Leave Link 716 at Wed Apr 9 07:03:31 2008, MaxMem= 12582912 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 7 9 11 12 13 14 Trust test= 1.13D+00 RLast= 1.21D-01 DXMaxT set to 3.62D-01 Eigenvalues --- -0.00088 0.02077 0.03321 0.06027 0.06322 Eigenvalues --- 0.07869 0.08102 0.10461 0.10700 0.11801 Eigenvalues --- 0.12883 0.15145 0.17462 0.19468 0.22557 Eigenvalues --- 0.27757 0.29118 0.30296 0.39644 0.53841 Eigenvalues --- 0.63135 0.65413 1.55910 1.99205 RFO step: Lambda=-3.38043772D-03. Quartic linear search produced a step of 0.27043. Maximum step size ( 0.362) exceeded in Quadratic search. -- Step size scaled by 0.343 TrRot= -0.003569 0.005284 0.000301 -0.838282 0.001873 0.837368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.62886 0.00154 -0.00075 0.00622 0.00219 -0.62667 Y1 -0.81585 -0.00357 -0.00164 -0.02933 -0.02628 -0.84213 Z1 0.88487 -0.00375 -0.00303 -0.03920 -0.04232 0.84255 X2 1.33010 0.00381 0.00132 0.01447 0.00749 1.33759 Y2 -4.74159 0.00135 -0.00559 -0.05250 -0.05365 -4.79524 Z2 -0.28359 0.00206 -0.00083 0.01318 0.00429 -0.27930 X3 3.05176 -0.00085 -0.00164 -0.02243 -0.02990 3.02185 Y3 -0.27466 -0.00269 -0.00966 -0.06384 -0.06882 -0.34348 Z3 -1.46663 0.00056 -0.00710 -0.07824 -0.08932 -1.55595 X4 -4.77229 0.00117 -0.00346 -0.00742 -0.01606 -4.78835 Y4 -0.57176 0.00163 0.01000 0.06409 0.08503 -0.48674 Z4 -0.89770 -0.00036 -0.00238 -0.02591 -0.02268 -0.92037 X5 -0.93525 0.00162 0.00674 0.07538 0.08424 -0.85102 Y5 -1.03063 0.00143 -0.00026 -0.05205 -0.05367 -1.08430 Z5 5.36426 -0.00077 -0.00003 -0.03154 -0.03171 5.33255 X6 -1.55253 -0.00255 -0.00666 -0.02499 -0.03352 -1.58605 Y6 3.06417 -0.00163 0.01029 0.11776 0.13614 3.20031 Z6 -1.17002 0.00052 0.00982 0.18140 0.19794 -0.97208 X7 -3.10139 -0.00124 -0.00905 -0.06804 -0.08183 -3.18322 Y7 -4.22875 0.00206 0.00514 0.04063 0.05101 -4.17775 Z7 2.14939 0.00072 -0.00091 -0.02850 -0.03095 2.11844 X8 1.10319 -0.00131 -0.00216 -0.06698 -0.06654 1.03665 Y8 2.73573 -0.00104 0.00433 0.05292 0.05757 2.79330 Z8 2.93595 0.00237 0.00249 -0.04918 -0.04381 2.89214 X9 2.74030 -0.00582 0.00232 0.01209 0.00197 2.74227 Y9 -8.02383 0.00771 -0.01157 -0.03474 -0.04189 -8.06572 Z9 -1.17267 0.00081 0.00020 -0.00433 -0.01851 -1.19118 X10 3.47478 0.00361 0.01333 0.13407 0.13196 3.60674 Y10 -9.67636 -0.00527 -0.00103 -0.08963 -0.08542 -9.76178 Z10 -2.42972 -0.00216 0.00177 0.09312 0.07707 -2.35265 Item Value Threshold Converged? Maximum Force 0.007710 0.000450 NO RMS Force 0.002775 0.000300 NO Maximum Displacement 0.197944 0.001800 NO RMS Displacement 0.070602 0.001200 NO Predicted change in Energy=-1.063059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 07:03:32 2008, MaxMem= 12582912 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 -0.331618 -0.445634 0.445857 2 29 0 0.707821 -2.537531 -0.147800 3 29 0 1.599096 -0.181761 -0.823374 4 29 0 -2.533885 -0.257570 -0.487040 5 29 0 -0.450338 -0.573786 2.821862 6 29 0 -0.839302 1.693531 -0.514401 7 29 0 -1.684489 -2.210767 1.121033 8 29 0 0.548572 1.478151 1.530453 9 6 0 1.451148 -4.268197 -0.630345 10 8 0 1.908605 -5.165710 -1.244969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.410165 0.000000 3 Cu 2.325561 2.607762 0.000000 4 Cu 2.399093 3.977684 4.147337 0.000000 5 Cu 2.382418 3.743864 4.200192 3.923008 0.000000 6 Cu 2.399139 4.519942 3.091598 2.584406 4.052489 7 Cu 2.324181 2.727611 4.321980 2.668774 2.663767 8 Cu 2.377400 4.355180 3.065846 4.072413 2.622214 9 C 4.352981 1.944373 4.093666 5.655630 5.402042 10 O 5.491502 3.090790 5.011315 6.663333 6.571871 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.316541 0.000000 8 Cu 2.480728 4.331547 0.000000 9 C 6.387629 4.139149 6.205175 0.000000 10 O 7.425221 5.219192 7.327587 1.180067 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): 0.3207148 0.2219437 0.2023375 Leave Link 202 at Wed Apr 9 07:03:32 2008, MaxMem= 12582912 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2004.8569335114 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 07:03:32 2008, MaxMem= 12582912 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= 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= 210 210 210 210. Leave Link 302 at Wed Apr 9 07:03:35 2008, MaxMem= 12582912 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 07:03:35 2008, MaxMem= 12582912 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1464.60444136637 Leave Link 401 at Wed Apr 9 07:03:38 2008, MaxMem= 12582912 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. IEnd= 1081915 IEndB= 1081915 NGot= 12582912 MDV= 12357108 LenX= 12357108 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.70964606204 DIIS: error= 3.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70964606204 IErMin= 1 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 2.87D-03 BMatP= 2.87D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.70D-03 MaxDP=3.73D-02 OVMax= 2.87D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.50D-04 CP: 9.99D-01