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/371734/Gau-29976.inp -scrdir=/scratch/batch/371734/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 29977. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jul-2008 ****************************************** %chk=C6N4Cu1_1.chk %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------------------------- #P B3LYP/LANL2DZ nosymm Pop=Full Freq=(Raman,Restart) ----------------------------------------------------- 1/35=1,38=1120/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; Leave Link 1 at Wed Jul 2 10:16:18 2008, MaxMem= 0 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Restoring state from the checkpoint file "C6N4Cu1_1.chk". Title: C6N4Cu1_1 Route: #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ F req NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Wed Jul 2 10:16:19 2008, MaxMem= 6291456 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 522.9081201850 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= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:16:19 2008, MaxMem= 6291456 cpu: 0.3 (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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 712 NPtTot= 94430 NUsed= 99459 NTot= 99491 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:16:20 2008, MaxMem= 6291456 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 522.8366851819 hartrees. Leave Link 303 at Wed Jul 2 10:16:21 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7655 Leave Link 401 at Wed Jul 2 10:16:21 2008, MaxMem= 6291456 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99458 words used for storage of precomputed grid. IEnd= 163613 IEndB= 163613 NGot= 6291456 MDV= 6157594 LenX= 6157594 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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587403134386 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.587403134386 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 GapD= 0.054 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.35D-04 MaxDP=1.81D-02 OVMax= 8.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.17D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587576815202 Delta-E= -0.000173680817 Rises=F Damp=T DIIS: error= 4.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -643.587576815202 IErMin= 2 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.463D+00 0.537D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.461D+00 0.539D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=5.43D-03 DE=-1.74D-04 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 1.59D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587788816328 Delta-E= -0.000212001125 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.587788816328 IErMin= 3 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.308D+00 0.163D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.307D+00 0.162D+00 0.530D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=8.07D-05 MaxDP=1.31D-03 DE=-2.12D-04 OVMax= 3.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.44D-05 CP: 1.00D+00 1.48D+00 1.12D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587817375480 Delta-E= -0.000028559153 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.587817375480 IErMin= 3 ErrMin= 3.20D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 9.51D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.224D+00-0.188D+00 0.324D+00 0.640D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.223D+00-0.188D+00 0.323D+00 0.641D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=9.53D-04 DE=-2.86D-05 OVMax= 1.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.04D-05 CP: 1.00D+00 1.48D+00 1.37D+00 1.09D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587829354243 Delta-E= -0.000011978763 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.587829354243 IErMin= 5 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 4.73D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.146D+00-0.218D+00 0.887D-01 0.526D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.844D-01 0.916D+00 Coeff: 0.146D+00-0.217D+00 0.884D-01 0.524D+00 0.459D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=5.23D-04 DE=-1.20D-05 OVMax= 2.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 1.51D+00 1.41D+00 1.32D+00 9.86D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587834498727 Delta-E= -0.000005144484 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.587834498727 IErMin= 6 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.551D-01-0.143D+00-0.732D-01 0.210D+00 0.401D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.296D-01 0.970D+00 Coeff: 0.550D-01-0.143D+00-0.731D-01 0.210D+00 0.400D+00 0.551D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.86D-04 DE=-5.14D-06 OVMax= 9.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.52D+00 1.50D+00 1.47D+00 1.20D+00 CP: 9.63D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587836785515 Delta-E= -0.000002286788 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.587836785515 IErMin= 7 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 7.01D-07 BMatP= 5.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.432D-01-0.867D-01-0.186D-01 0.144D+00 0.319D+00 Coeff-Com: 0.684D+00 Coeff: 0.125D-02-0.432D-01-0.867D-01-0.186D-01 0.144D+00 0.319D+00 Coeff: 0.684D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.13D-04 DE=-2.29D-06 OVMax= 9.56D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.38D-06 CP: 1.00D+00 1.54D+00 1.54D+00 1.55D+00 1.33D+00 CP: 1.15D+00 1.19D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837209341 Delta-E= -0.000000423826 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.587837209341 IErMin= 8 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 7.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02-0.502D-02-0.336D-01-0.445D-01 0.148D-01 0.834D-01 Coeff-Com: 0.445D+00 0.546D+00 Coeff: -0.625D-02-0.502D-02-0.336D-01-0.445D-01 0.148D-01 0.834D-01 Coeff: 0.445D+00 0.546D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=7.46D-05 DE=-4.24D-07 OVMax= 1.79D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.54D+00 1.55D+00 1.58D+00 1.37D+00 CP: 1.19D+00 1.29D+00 1.06D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837285586 Delta-E= -0.000000076245 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.587837285586 IErMin= 9 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.174D-01 0.182D-01-0.261D-01-0.621D-01-0.913D-01 Coeff-Com: -0.101D-01 0.363D+00 0.796D+00 Coeff: -0.465D-02 0.174D-01 0.182D-01-0.261D-01-0.621D-01-0.913D-01 Coeff: -0.101D-01 0.363D+00 0.796D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=9.18D-05 DE=-7.62D-08 OVMax= 2.42D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.54D+00 1.56D+00 1.59D+00 1.40D+00 CP: 1.23D+00 1.43D+00 1.25D+00 1.19D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837321284 Delta-E= -0.000000035699 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.587837321284 IErMin=10 ErrMin= 5.40D-06 ErrMax= 5.40D-06 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 5.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.105D-01 0.146D-01-0.902D-02-0.369D-01-0.572D-01 Coeff-Com: -0.703D-01 0.110D+00 0.407D+00 0.634D+00 Coeff: -0.217D-02 0.105D-01 0.146D-01-0.902D-02-0.369D-01-0.572D-01 Coeff: -0.703D-01 0.110D+00 0.407D+00 0.634D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.72D-05 DE=-3.57D-08 OVMax= 4.78D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.20D-07 CP: 1.00D+00 1.54D+00 1.56D+00 1.59D+00 1.40D+00 CP: 1.24D+00 1.46D+00 1.31D+00 1.44D+00 1.11D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837326777 Delta-E= -0.000000005493 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.587837326777 IErMin=11 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-03-0.865D-03 0.172D-02 0.716D-02 0.444D-02 0.785D-02 Coeff-Com: -0.536D-01-0.104D+00-0.111D+00 0.588D+00 0.659D+00 Coeff: 0.626D-03-0.865D-03 0.172D-02 0.716D-02 0.444D-02 0.785D-02 Coeff: -0.536D-01-0.104D+00-0.111D+00 0.588D+00 0.659D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=9.34D-07 MaxDP=3.76D-05 DE=-5.49D-09 OVMax= 3.90D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.03D-07 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.24D+00 1.47D+00 1.37D+00 1.59D+00 1.39D+00 CP: 1.05D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837331127 Delta-E= -0.000000004349 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.587837331127 IErMin=12 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-03-0.235D-02-0.152D-02 0.677D-02 0.106D-01 0.167D-01 Coeff-Com: -0.218D-01-0.859D-01-0.169D+00 0.228D+00 0.443D+00 0.575D+00 Coeff: 0.905D-03-0.235D-02-0.152D-02 0.677D-02 0.106D-01 0.167D-01 Coeff: -0.218D-01-0.859D-01-0.169D+00 0.228D+00 0.443D+00 0.575D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=1.27D-05 DE=-4.35D-09 OVMax= 1.37D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.24D+00 1.47D+00 1.38D+00 1.63D+00 1.53D+00 CP: 1.16D+00 9.44D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837332138 Delta-E= -0.000000001012 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.587837332138 IErMin=13 ErrMin= 6.49D-07 ErrMax= 6.49D-07 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-04-0.521D-03-0.124D-02 0.194D-03 0.326D-02 0.384D-02 Coeff-Com: 0.842D-02-0.125D-02-0.415D-01-0.101D+00-0.117D-01 0.217D+00 Coeff-Com: 0.924D+00 Coeff: 0.561D-04-0.521D-03-0.124D-02 0.194D-03 0.326D-02 0.384D-02 Coeff: 0.842D-02-0.125D-02-0.415D-01-0.101D+00-0.117D-01 0.217D+00 Coeff: 0.924D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=7.55D-06 DE=-1.01D-09 OVMax= 1.21D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.23D+00 1.47D+00 1.38D+00 1.66D+00 1.60D+00 CP: 1.28D+00 1.10D+00 1.20D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837332332 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.587837332332 IErMin=14 ErrMin= 5.98D-07 ErrMax= 5.98D-07 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-04-0.130D-03-0.777D-03-0.835D-03 0.939D-03 0.406D-03 Coeff-Com: 0.101D-01 0.119D-01-0.449D-02-0.111D+00-0.792D-01 0.715D-01 Coeff-Com: 0.684D+00 0.417D+00 Coeff: -0.540D-04-0.130D-03-0.777D-03-0.835D-03 0.939D-03 0.406D-03 Coeff: 0.101D-01 0.119D-01-0.449D-02-0.111D+00-0.792D-01 0.715D-01 Coeff: 0.684D+00 0.417D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.85D-08 MaxDP=2.23D-06 DE=-1.93D-10 OVMax= 3.13D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.23D+00 1.47D+00 1.38D+00 1.66D+00 1.60D+00 CP: 1.31D+00 1.15D+00 1.31D+00 9.29D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837332390 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.587837332390 IErMin=15 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.215D-04-0.139D-04-0.558D-03-0.732D-03-0.151D-02 Coeff-Com: 0.374D-02 0.837D-02 0.149D-01-0.384D-01-0.543D-01-0.257D-01 Coeff-Com: 0.109D+00 0.252D+00 0.733D+00 Coeff: -0.117D-04 0.215D-04-0.139D-04-0.558D-03-0.732D-03-0.151D-02 Coeff: 0.374D-02 0.837D-02 0.149D-01-0.384D-01-0.543D-01-0.257D-01 Coeff: 0.109D+00 0.252D+00 0.733D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=1.23D-06 DE=-5.80D-11 OVMax= 1.99D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.23D+00 1.47D+00 1.38D+00 1.66D+00 1.61D+00 CP: 1.32D+00 1.18D+00 1.41D+00 1.08D+00 1.06D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837332404 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.587837332404 IErMin=16 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 6.64D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-05 0.631D-04 0.187D-03-0.149D-03-0.780D-03-0.110D-02 Coeff-Com: -0.662D-03 0.120D-02 0.101D-01 0.933D-02-0.102D-01-0.283D-01 Coeff-Com: -0.116D+00 0.352D-01 0.426D+00 0.675D+00 Coeff: -0.897D-05 0.631D-04 0.187D-03-0.149D-03-0.780D-03-0.110D-02 Coeff: -0.662D-03 0.120D-02 0.101D-01 0.933D-02-0.102D-01-0.283D-01 Coeff: -0.116D+00 0.352D-01 0.426D+00 0.675D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=7.11D-07 DE=-1.41D-11 OVMax= 1.18D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.23D+00 1.47D+00 1.38D+00 1.66D+00 1.60D+00 CP: 1.33D+00 1.20D+00 1.43D+00 1.16D+00 1.18D+00 CP: 1.03D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837332407 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -643.587837332407 IErMin=17 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 7.68D-13 BMatP= 6.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-05 0.133D-04 0.293D-04 0.831D-04-0.456D-05 0.155D-03 Coeff-Com: -0.670D-03-0.116D-02-0.535D-03 0.862D-02 0.588D-02-0.272D-02 Coeff-Com: -0.453D-01-0.378D-01-0.266D-01 0.168D+00 0.932D+00 Coeff: -0.145D-05 0.133D-04 0.293D-04 0.831D-04-0.456D-05 0.155D-03 Coeff: -0.670D-03-0.116D-02-0.535D-03 0.862D-02 0.588D-02-0.272D-02 Coeff: -0.453D-01-0.378D-01-0.266D-01 0.168D+00 0.932D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.98D-07 DE=-3.64D-12 OVMax= 5.33D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 1.00D+00 1.54D+00 1.56D+00 1.58D+00 1.40D+00 CP: 1.23D+00 1.47D+00 1.38D+00 1.66D+00 1.60D+00 CP: 1.32D+00 1.20D+00 1.44D+00 1.19D+00 1.24D+00 CP: 1.20D+00 1.20D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.587837332407 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -643.587837332407 IErMin=18 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 7.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-06-0.420D-05-0.252D-04 0.647D-04 0.185D-03 0.339D-03 Coeff-Com: -0.143D-03-0.724D-03-0.281D-02 0.126D-02 0.534D-02 0.491D-02 Coeff-Com: 0.122D-01-0.240D-01-0.121D+00-0.946D-01 0.412D+00 0.807D+00 Coeff: 0.642D-06-0.420D-05-0.252D-04 0.647D-04 0.185D-03 0.339D-03 Coeff: -0.143D-03-0.724D-03-0.281D-02 0.126D-02 0.534D-02 0.491D-02 Coeff: 0.122D-01-0.240D-01-0.121D+00-0.946D-01 0.412D+00 0.807D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=1.40D-07 DE= 4.55D-13 OVMax= 2.85D-07 SCF Done: E(UB+HF-LYP) = -643.587837332 A.U. after 18 cycles Convg = 0.7006D-08 -V/T = 2.1240 S**2 = 0.7635 KE= 5.725753019764D+02 PE=-2.566867262760D+03 EE= 8.278674382696D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7635, after 0.7502 Leave Link 502 at Wed Jul 2 10:16:47 2008, MaxMem= 6291456 cpu: 153.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.10581765D+02 **** Warning!!: The smallest alpha delta epsilon is 0.49432608D-01 **** Warning!!: The largest beta MO coefficient is 0.10586915D+02 Leave Link 801 at Wed Jul 2 10:16:47 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:16:48 2008, MaxMem= 6291456 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:16:49 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:17:21 2008, MaxMem= 6291456 cpu: 88.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 2 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1 vectors were produced by pass 17. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.235826D+03 2 -0.168918D+03 0.220335D+03 3 0.274869D+02 0.608183D+01 0.116235D+03 Isotropic polarizability for W= 0.000000 190.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:17:54 2008, MaxMem= 6291456 cpu: 185.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42171 -14.38194 -14.37624 -14.37579 -10.32308 Alpha occ. eigenvalues -- -10.30026 -10.29751 -10.26958 -10.26679 -10.26362 Alpha occ. eigenvalues -- -4.37404 -2.88535 -2.88083 -2.88024 -0.99158 Alpha occ. eigenvalues -- -0.95416 -0.94363 -0.93990 -0.87958 -0.78041 Alpha occ. eigenvalues -- -0.65652 -0.58334 -0.57273 -0.52359 -0.46835 Alpha occ. eigenvalues -- -0.42537 -0.42331 -0.38715 -0.38548 -0.38061 Alpha occ. eigenvalues -- -0.37445 -0.36839 -0.36779 -0.36018 -0.35461 Alpha occ. eigenvalues -- -0.35458 -0.35370 -0.35257 -0.34617 -0.33677 Alpha occ. eigenvalues -- -0.30089 -0.20718 Alpha virt. eigenvalues -- -0.15774 -0.07439 -0.04449 -0.02687 -0.02186 Alpha virt. eigenvalues -- -0.01523 -0.00087 0.00799 0.01307 0.04573 Alpha virt. eigenvalues -- 0.05860 0.07004 0.07631 0.08672 0.12566 Alpha virt. eigenvalues -- 0.12739 0.14673 0.15834 0.20276 0.23833 Alpha virt. eigenvalues -- 0.25718 0.26496 0.27471 0.28185 0.30778 Alpha virt. eigenvalues -- 0.30977 0.31916 0.33173 0.36405 0.37464 Alpha virt. eigenvalues -- 0.38739 0.40617 0.41556 0.42982 0.43529 Alpha virt. eigenvalues -- 0.45761 0.48919 0.50169 0.51577 0.52693 Alpha virt. eigenvalues -- 0.53754 0.57241 0.60033 0.61135 0.62008 Alpha virt. eigenvalues -- 0.65236 0.66816 0.69013 0.70054 0.72057 Alpha virt. eigenvalues -- 0.73123 0.73930 0.75970 0.85890 0.90521 Alpha virt. eigenvalues -- 0.91850 0.92437 0.93203 0.94788 1.01413 Alpha virt. eigenvalues -- 1.22227 1.26050 1.29015 1.34989 1.42230 Alpha virt. eigenvalues -- 1.44827 1.49147 1.54680 1.64520 2.72961 Beta occ. eigenvalues -- -14.41935 -14.37799 -14.37453 -14.37198 -10.32213 Beta occ. eigenvalues -- -10.29618 -10.29372 -10.27125 -10.26727 -10.26545 Beta occ. eigenvalues -- -4.37394 -2.88545 -2.88086 -2.88013 -0.98764 Beta occ. eigenvalues -- -0.94863 -0.94074 -0.93430 -0.87077 -0.77037 Beta occ. eigenvalues -- -0.65375 -0.58000 -0.57047 -0.52038 -0.45393 Beta occ. eigenvalues -- -0.42125 -0.40947 -0.38114 -0.37897 -0.37670 Beta occ. eigenvalues -- -0.37096 -0.36536 -0.35838 -0.35591 -0.35406 Beta occ. eigenvalues -- -0.35405 -0.35199 -0.34959 -0.34479 -0.33591 Beta occ. eigenvalues -- -0.27840 Beta virt. eigenvalues -- -0.15606 -0.13453 -0.07182 -0.04024 -0.02455 Beta virt. eigenvalues -- -0.01958 -0.00685 0.00069 0.00914 0.02535 Beta virt. eigenvalues -- 0.04608 0.06424 0.07489 0.07810 0.08996 Beta virt. eigenvalues -- 0.12761 0.13144 0.15863 0.17086 0.20422 Beta virt. eigenvalues -- 0.24006 0.25902 0.26725 0.27711 0.28543 Beta virt. eigenvalues -- 0.30767 0.30989 0.31864 0.33449 0.36443 Beta virt. eigenvalues -- 0.37639 0.38920 0.40738 0.41725 0.43440 Beta virt. eigenvalues -- 0.43979 0.46313 0.49101 0.50289 0.51759 Beta virt. eigenvalues -- 0.52847 0.54823 0.57997 0.60233 0.61381 Beta virt. eigenvalues -- 0.62764 0.65993 0.67037 0.69818 0.70244 Beta virt. eigenvalues -- 0.72317 0.73370 0.74292 0.76105 0.86208 Beta virt. eigenvalues -- 0.90750 0.92171 0.92727 0.93533 0.95025 Beta virt. eigenvalues -- 1.01725 1.22757 1.26056 1.28941 1.35175 Beta virt. eigenvalues -- 1.43118 1.45265 1.49560 1.55110 1.64929 Beta virt. eigenvalues -- 2.73189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006189 0.419866 -0.023865 -0.032969 0.342760 0.110910 2 C 0.419866 5.102891 0.142093 0.130417 -0.018254 -0.026295 3 C -0.023865 0.142093 5.285604 -0.029925 -0.005481 -0.023372 4 C -0.032969 0.130417 -0.029925 5.334892 -0.025706 -0.007845 5 C 0.342760 -0.018254 -0.005481 -0.025706 5.111154 -0.041847 6 C 0.110910 -0.026295 -0.023372 -0.007845 -0.041847 5.342275 7 N 0.028385 -0.006641 0.000133 0.000022 -0.004123 0.874479 8 N 0.006402 -0.005226 0.000137 0.000228 0.612085 -0.003101 9 N -0.007903 0.025035 0.873464 -0.002676 -0.000131 0.000314 10 N -0.009307 0.025893 -0.002718 0.864491 0.001126 0.000024 11 Cu -0.006996 0.001126 -0.000724 -0.001098 -0.043543 -0.000982 7 8 9 10 11 1 C 0.028385 0.006402 -0.007903 -0.009307 -0.006996 2 C -0.006641 -0.005226 0.025035 0.025893 0.001126 3 C 0.000133 0.000137 0.873464 -0.002718 -0.000724 4 C 0.000022 0.000228 -0.002676 0.864491 -0.001098 5 C -0.004123 0.612085 -0.000131 0.001126 -0.043543 6 C 0.874479 -0.003101 0.000314 0.000024 -0.000982 7 N 6.112025 -0.000106 -0.000175 0.000001 0.000583 8 N -0.000106 6.394993 0.000000 -0.000472 0.274927 9 N -0.000175 0.000000 6.126763 -0.000066 0.000028 10 N 0.000001 -0.000472 -0.000066 6.143973 0.004175 11 Cu 0.000583 0.274927 0.000028 0.004175 18.224127 Mulliken atomic charges: 1 1 C 0.166528 2 C 0.209095 3 C -0.215345 4 C -0.229832 5 C 0.071959 6 C -0.224560 7 N -0.004583 8 N -0.279867 9 N -0.014653 10 N -0.027120 11 Cu 0.548377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166528 2 C 0.209095 3 C -0.215345 4 C -0.229832 5 C 0.071959 6 C -0.224560 7 N -0.004583 8 N -0.279867 9 N -0.014653 10 N -0.027120 11 Cu 0.548377 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.189294 -0.161266 0.002234 0.001039 0.061155 0.004865 2 C -0.161266 0.647198 -0.004182 -0.000144 -0.019225 0.003297 3 C 0.002234 -0.004182 -0.128600 -0.001102 0.000467 0.001248 4 C 0.001039 -0.000144 -0.001102 -0.119276 0.002122 0.000188 5 C 0.061155 -0.019225 0.000467 0.002122 0.065633 -0.004757 6 C 0.004865 0.003297 0.001248 0.000188 -0.004757 -0.037059 7 N -0.004686 0.001631 -0.000147 -0.000008 -0.000459 -0.002933 8 N -0.008235 0.003236 -0.000015 -0.000116 -0.056565 0.000250 9 N 0.002055 -0.011949 -0.006014 0.000298 0.000037 -0.000203 10 N 0.002163 -0.011794 0.000305 -0.007660 0.000544 -0.000010 11 Cu -0.002753 0.000877 -0.000015 -0.000209 -0.000883 -0.000012 7 8 9 10 11 1 C -0.004686 -0.008235 0.002055 0.002163 -0.002753 2 C 0.001631 0.003236 -0.011949 -0.011794 0.000877 3 C -0.000147 -0.000015 -0.006014 0.000305 -0.000015 4 C -0.000008 -0.000116 0.000298 -0.007660 -0.000209 5 C -0.000459 -0.056565 0.000037 0.000544 -0.000883 6 C -0.002933 0.000250 -0.000203 -0.000010 -0.000012 7 N 0.068785 0.000038 -0.000062 0.000000 0.000049 8 N 0.000038 0.168564 0.000000 -0.000197 0.005548 9 N -0.000062 0.000000 0.229590 0.000036 -0.000002 10 N 0.000000 -0.000197 0.000036 0.215209 -0.000248 11 Cu 0.000049 0.005548 -0.000002 -0.000248 0.125003 Mulliken atomic spin densities: 1 1 C 0.085864 2 C 0.447679 3 C -0.135822 4 C -0.124869 5 C 0.048071 6 C -0.035126 7 N 0.062207 8 N 0.112507 9 N 0.213786 10 N 0.198348 11 Cu 0.127356 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.286773 2 C -0.123117 3 C 0.358587 4 C -0.037287 5 C -0.013213 6 C 0.271579 7 N -0.343664 8 N -0.145859 9 N -0.441631 10 N -0.198738 11 Cu 0.386570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.286773 2 C -0.123117 3 C 0.358587 4 C -0.037287 5 C -0.013213 6 C 0.271579 7 N -0.343664 8 N -0.145859 9 N -0.441631 10 N -0.198738 11 Cu 0.386570 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2996.7465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3222 Y= -8.9542 Z= 0.3000 Tot= 12.9294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6574 YY= -52.6848 ZZ= -86.9312 XY= -21.3535 XZ= -2.0013 YZ= -9.0272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.1004 YY= 9.0730 ZZ= -25.1734 XY= -21.3535 XZ= -2.0013 YZ= -9.0272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.1429 YYY= -72.6493 ZZZ= -119.1934 XYY= 39.9412 XXY= -128.4282 XXZ= -20.0677 XZZ= -71.6073 YZZ= -12.5671 YYZ= -24.7806 XYZ= -18.2287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1151.9877 YYYY= -799.8031 ZZZZ= -1196.7013 XXXY= 55.1741 XXXZ= -70.6887 YYYX= 270.0693 YYYZ= -162.5045 ZZZX= -285.7493 ZZZY= -155.1948 XXYY= -141.9914 XXZZ= -481.1901 YYZZ= -315.9781 XXYZ= -138.4769 YYXZ= 7.8024 ZZXY= 127.2974 N-N= 5.228366851819D+02 E-N=-2.566867263599D+03 KE= 5.725753019764D+02 Exact polarizability: 235.826-168.918 220.335 27.487 6.082 116.235 Approx polarizability: 387.184-267.889 316.396 62.182 5.531 186.416 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00004 0.04956 0.01768 0.01653 2 C(13) 0.06220 69.92755 24.95189 23.32532 3 C(13) -0.03618 -40.67116 -14.51248 -13.56644 4 C(13) -0.03426 -38.51144 -13.74184 -12.84603 5 C(13) 0.00310 3.47960 1.24161 1.16067 6 C(13) -0.00989 -11.11664 -3.96669 -3.70811 7 N(14) 0.01010 3.26418 1.16474 1.08881 8 N(14) 0.06537 21.12238 7.53699 7.04567 9 N(14) 0.03423 11.06086 3.94679 3.68951 10 N(14) 0.03199 10.33486 3.68774 3.44734 11 Cu(63) 0.00002 0.02025 0.00723 0.00676 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.028455 0.073856 -0.045401 2 Atom -0.043250 0.220571 -0.177320 3 Atom 0.039279 -0.025375 -0.013904 4 Atom -0.000416 -0.046490 0.046906 5 Atom 0.013054 0.026432 -0.039485 6 Atom -0.000466 -0.016371 0.016837 7 Atom -0.019207 0.064304 -0.045097 8 Atom 0.073229 0.002163 -0.075392 9 Atom -0.055738 0.168439 -0.112701 10 Atom -0.026294 0.175907 -0.149613 11 Atom 0.060442 -0.048367 -0.012075 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.076955 -0.036157 -0.057408 2 Atom 0.319969 -0.133352 -0.198548 3 Atom -0.072369 0.015455 0.016444 4 Atom -0.026695 0.049535 0.016852 5 Atom 0.050045 -0.034418 -0.040895 6 Atom -0.008015 0.015201 0.007250 7 Atom 0.073003 -0.036678 -0.052953 8 Atom 0.169576 -0.090800 -0.065458 9 Atom 0.280278 -0.103314 -0.146944 10 Atom 0.229451 -0.125852 -0.138830 11 Atom -0.013051 -0.001204 0.019547 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0744 -9.982 -3.562 -3.330 0.7236 -0.1119 0.6810 1 C(13) Bbb -0.0655 -8.784 -3.134 -2.930 -0.5228 0.5553 0.6468 Bcc 0.1398 18.766 6.696 6.260 0.4506 0.8241 -0.3433 Baa -0.2597 -34.856 -12.437 -11.627 0.3037 0.1841 0.9348 2 C(13) Bbb -0.2574 -34.538 -12.324 -11.521 0.7944 -0.5907 -0.1417 Bcc 0.5171 69.393 24.761 23.147 0.5261 0.7856 -0.3256 Baa -0.0798 -10.709 -3.821 -3.572 0.5220 0.7907 -0.3197 3 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 0.1396 0.2906 0.9466 Bcc 0.0864 11.591 4.136 3.866 0.8414 -0.5388 0.0413 Baa -0.0715 -9.595 -3.424 -3.200 0.5252 0.7838 -0.3313 4 C(13) Bbb -0.0066 -0.891 -0.318 -0.297 0.6631 -0.6210 -0.4180 Bcc 0.0781 10.486 3.742 3.498 0.5333 0.0001 0.8459 Baa -0.0612 -8.218 -2.932 -2.741 0.2243 0.3039 0.9259 5 C(13) Bbb -0.0307 -4.122 -1.471 -1.375 0.7618 -0.6472 0.0279 Bcc 0.0920 12.340 4.403 4.116 0.6077 0.6992 -0.3766 Baa -0.0241 -3.228 -1.152 -1.077 0.4850 0.8122 -0.3243 6 C(13) Bbb -0.0018 -0.235 -0.084 -0.078 0.7265 -0.5806 -0.3676 Bcc 0.0258 3.463 1.236 1.155 0.4868 0.0573 0.8716 Baa -0.0711 -2.742 -0.978 -0.914 0.5443 0.0343 0.8382 7 N(14) Bbb -0.0591 -2.280 -0.813 -0.760 0.6886 -0.5889 -0.4230 Bcc 0.1302 5.021 1.792 1.675 0.4791 0.8075 -0.3442 Baa -0.1372 -5.290 -1.888 -1.765 -0.6699 0.7024 -0.2404 8 N(14) Bbb -0.1123 -4.329 -1.545 -1.444 0.0863 0.3953 0.9145 Bcc 0.2494 9.619 3.432 3.209 0.7374 0.5919 -0.3254 Baa -0.2456 -9.474 -3.380 -3.160 0.8340 -0.5504 0.0397 9 N(14) Bbb -0.1733 -6.682 -2.384 -2.229 0.1450 0.2881 0.9466 Bcc 0.4189 16.156 5.765 5.389 0.5324 0.7836 -0.3201 Baa -0.2282 -8.801 -3.140 -2.936 0.5487 -0.0245 0.8356 10 N(14) Bbb -0.1611 -6.212 -2.217 -2.072 0.6460 -0.6221 -0.4424 Bcc 0.3893 15.013 5.357 5.008 0.5307 0.7826 -0.3255 Baa -0.0580 -8.213 -2.931 -2.740 0.0971 0.9167 -0.3875 11 Cu(63) Bbb -0.0041 -0.587 -0.209 -0.196 0.0938 0.3792 0.9205 Bcc 0.0622 8.800 3.140 2.935 0.9908 -0.1257 -0.0492 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:17:55 2008, MaxMem= 6291456 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 3.66764232D+00-3.52283517D+00 1.18012437D-01 Polarizability= 2.35825568D+02-1.68917862D+02 2.20335026D+02 2.74869442D+01 6.08182843D+00 1.16234595D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001335201 -0.001656827 -0.002230194 2 6 -0.000690887 0.001150247 0.002129227 3 6 0.001156534 -0.000882786 0.000195434 4 6 -0.000891219 0.000143335 -0.001006589 5 6 -0.001166071 0.000793013 -0.000164227 6 6 0.000451358 -0.000027704 0.000725917 7 7 -0.000275308 0.000350391 -0.000476166 8 7 0.000729676 -0.001191438 0.000627799 9 7 -0.000745092 0.000919961 -0.000038260 10 7 0.000543872 0.000293550 0.000655492 11 29 -0.000448065 0.000108258 -0.000418433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230194 RMS 0.000920133 Leave Link 716 at Wed Jul 2 10:17:55 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Wed Jul 2 10:17:55 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 522.9081201850 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= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:17:56 2008, MaxMem= 6291456 cpu: 0.2 (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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 712 NPtTot= 94430 NUsed= 99459 NTot= 99491 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:17:56 2008, MaxMem= 6291456 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 522.9795551880 hartrees. Leave Link 303 at Wed Jul 2 10:17:57 2008, MaxMem= 6291456 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. of initial guess= 0.7655 Leave Link 401 at Wed Jul 2 10:17:57 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99458 words used for storage of precomputed grid. IEnd= 163613 IEndB= 163613 NGot= 6291456 MDV= 6157594 LenX= 6157594 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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.575785781226 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.575785781226 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.038 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.12D-03 MaxDP=2.73D-02 OVMax= 1.27D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.575912307219 Delta-E= -0.000126525993 Rises=F Damp=T DIIS: error= 4.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -643.575912307219 IErMin= 2 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: 0.252D+00 0.748D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.251D+00 0.749D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.26D-04 MaxDP=1.13D-02 DE=-1.27D-04 OVMax= 3.84D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-04 CP: 1.00D+00 2.82D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576135083980 Delta-E= -0.000222776761 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.576135083980 IErMin= 3 ErrMin= 4.73D-04 ErrMax= 4.73D-04 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 1.24D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: 0.569D+00-0.132D+00 0.563D+00 Coeff-En: 0.234D-01 0.000D+00 0.977D+00 Coeff: 0.195D+00-0.417D-01 0.846D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=9.54D-03 DE=-2.23D-04 OVMax= 3.83D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 1.58D+00 1.77D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576126072893 Delta-E= 0.000009011087 Rises=F Damp=F DIIS: error= 5.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -643.576135083980 IErMin= 3 ErrMin= 4.73D-04 ErrMax= 5.52D-04 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 1.24D-04 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.308D-01 0.280D+00 0.374D+00 0.377D+00 Coeff-En: 0.000D+00 0.000D+00 0.516D+00 0.484D+00 Coeff: -0.919D-02 0.836D-01 0.474D+00 0.452D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=5.50D-03 DE= 9.01D-06 OVMax= 2.40D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.50D-05 CP: 1.00D+00 2.30D+00 1.35D+00 7.94D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576242043992 Delta-E= -0.000115971099 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.576242043992 IErMin= 5 ErrMin= 3.49D-04 ErrMax= 3.49D-04 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.321D-01 0.334D-01 0.247D+00 0.300D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.376D-01 0.962D+00 Coeff: 0.320D-01 0.333D-01 0.246D+00 0.299D+00 0.390D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=7.77D-04 DE=-1.16D-04 OVMax= 2.86D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 2.38D+00 1.38D+00 8.17D-01 7.66D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576250579780 Delta-E= -0.000008535788 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.576250579780 IErMin= 6 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 9.34D-06 BMatP= 5.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.115D+00-0.173D+00 0.407D-01 0.953D-01 0.319D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.538D-01 0.946D+00 Coeff: 0.115D+00-0.173D+00 0.407D-01 0.952D-01 0.318D+00 0.604D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.15D-04 DE=-8.54D-06 OVMax= 1.00D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 2.37D+00 1.46D+00 9.03D-01 9.42D-01 CP: 1.03D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576254361654 Delta-E= -0.000003781874 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.576254361654 IErMin= 7 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 9.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.179D+00-0.399D-01-0.237D-01 0.114D+00 0.304D+00 Coeff-Com: 0.712D+00 Coeff: 0.113D+00-0.179D+00-0.399D-01-0.237D-01 0.114D+00 0.304D+00 Coeff: 0.712D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.43D-04 DE=-3.78D-06 OVMax= 6.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.68D-06 CP: 1.00D+00 2.37D+00 1.50D+00 9.56D-01 1.03D+00 CP: 1.20D+00 1.23D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255180004 Delta-E= -0.000000818350 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.576255180004 IErMin= 8 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-01-0.950D-01-0.262D-01-0.294D-01 0.151D-01 0.564D-01 Coeff-Com: 0.462D+00 0.556D+00 Coeff: 0.612D-01-0.950D-01-0.262D-01-0.294D-01 0.151D-01 0.564D-01 Coeff: 0.462D+00 0.556D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=9.90D-05 DE=-8.18D-07 OVMax= 1.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 2.37D+00 1.51D+00 9.74D-01 1.07D+00 CP: 1.23D+00 1.34D+00 1.06D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255306533 Delta-E= -0.000000126529 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.576255306533 IErMin= 9 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-02 0.157D-01 0.152D-02-0.106D-01-0.482D-01-0.114D+00 Coeff-Com: -0.239D-01 0.401D+00 0.786D+00 Coeff: -0.725D-02 0.157D-01 0.152D-02-0.106D-01-0.482D-01-0.114D+00 Coeff: -0.239D-01 0.401D+00 0.786D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=8.62D-05 DE=-1.27D-07 OVMax= 1.47D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 2.37D+00 1.52D+00 9.80D-01 1.09D+00 CP: 1.28D+00 1.49D+00 1.25D+00 1.16D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255349778 Delta-E= -0.000000043245 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.576255349778 IErMin=10 ErrMin= 6.74D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 7.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.226D-01 0.313D-02-0.240D-04-0.209D-01-0.365D-01 Coeff-Com: -0.732D-01 0.560D-01 0.244D+00 0.819D+00 Coeff: -0.144D-01 0.226D-01 0.313D-02-0.240D-04-0.209D-01-0.365D-01 Coeff: -0.732D-01 0.560D-01 0.244D+00 0.819D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=4.77D-05 DE=-4.32D-08 OVMax= 4.96D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.67D-07 CP: 1.00D+00 2.37D+00 1.52D+00 9.79D-01 1.09D+00 CP: 1.28D+00 1.51D+00 1.31D+00 1.41D+00 1.22D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255356211 Delta-E= -0.000000006433 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.576255356211 IErMin=11 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.142D-01 0.174D-02 0.512D-02 0.490D-02 0.280D-01 Coeff-Com: -0.540D-01-0.138D+00-0.174D+00 0.747D+00 0.576D+00 Coeff: -0.106D-01 0.142D-01 0.174D-02 0.512D-02 0.490D-02 0.280D-01 Coeff: -0.540D-01-0.138D+00-0.174D+00 0.747D+00 0.576D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=3.74D-05 DE=-6.43D-09 OVMax= 3.57D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.68D-07 CP: 1.00D+00 2.37D+00 1.52D+00 9.78D-01 1.09D+00 CP: 1.28D+00 1.51D+00 1.35D+00 1.54D+00 1.50D+00 CP: 9.85D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255361666 Delta-E= -0.000000005455 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.576255361666 IErMin=12 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.564D-02 0.797D-03 0.348D-02 0.776D-02 0.266D-01 Coeff-Com: -0.237D-01-0.106D+00-0.185D+00 0.316D+00 0.426D+00 0.532D+00 Coeff: -0.462D-02 0.564D-02 0.797D-03 0.348D-02 0.776D-02 0.266D-01 Coeff: -0.237D-01-0.106D+00-0.185D+00 0.316D+00 0.426D+00 0.532D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=1.46D-05 DE=-5.46D-09 OVMax= 1.48D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 2.37D+00 1.52D+00 9.78D-01 1.09D+00 CP: 1.28D+00 1.52D+00 1.36D+00 1.58D+00 1.63D+00 CP: 1.08D+00 9.35D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255362753 Delta-E= -0.000000001087 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.576255362753 IErMin=13 ErrMin= 6.77D-07 ErrMax= 6.77D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.313D-02-0.216D-03-0.729D-03 0.132D-02-0.749D-03 Coeff-Com: 0.901D-02 0.841D-02-0.121D-01-0.134D+00-0.206D-01 0.173D+00 Coeff-Com: 0.978D+00 Coeff: 0.215D-02-0.313D-02-0.216D-03-0.729D-03 0.132D-02-0.749D-03 Coeff: 0.901D-02 0.841D-02-0.121D-01-0.134D+00-0.206D-01 0.173D+00 Coeff: 0.978D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=7.78D-06 DE=-1.09D-09 OVMax= 1.08D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 2.37D+00 1.52D+00 9.77D-01 1.09D+00 CP: 1.28D+00 1.52D+00 1.37D+00 1.61D+00 1.69D+00 CP: 1.21D+00 1.12D+00 1.12D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255362960 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.576255362960 IErMin=14 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.229D-02-0.162D-03-0.502D-03 0.323D-03-0.239D-02 Coeff-Com: 0.731D-02 0.128D-01 0.968D-02-0.994D-01-0.527D-01 0.368D-01 Coeff-Com: 0.474D+00 0.615D+00 Coeff: 0.166D-02-0.229D-02-0.162D-03-0.502D-03 0.323D-03-0.239D-02 Coeff: 0.731D-02 0.128D-01 0.968D-02-0.994D-01-0.527D-01 0.368D-01 Coeff: 0.474D+00 0.615D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=1.67D-06 DE=-2.07D-10 OVMax= 2.33D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 2.37D+00 1.52D+00 9.77D-01 1.09D+00 CP: 1.28D+00 1.52D+00 1.37D+00 1.61D+00 1.70D+00 CP: 1.23D+00 1.17D+00 1.25D+00 1.05D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255362983 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.576255362983 IErMin=15 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.417D-03-0.759D-04-0.144D-03-0.564D-03-0.223D-02 Coeff-Com: 0.157D-02 0.674D-02 0.147D-01-0.203D-01-0.321D-01-0.329D-01 Coeff-Com: -0.229D-01 0.374D+00 0.714D+00 Coeff: 0.346D-03-0.417D-03-0.759D-04-0.144D-03-0.564D-03-0.223D-02 Coeff: 0.157D-02 0.674D-02 0.147D-01-0.203D-01-0.321D-01-0.329D-01 Coeff: -0.229D-01 0.374D+00 0.714D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=1.29D-06 DE=-2.25D-11 OVMax= 3.74D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 2.37D+00 1.52D+00 9.77D-01 1.09D+00 CP: 1.28D+00 1.52D+00 1.37D+00 1.61D+00 1.70D+00 CP: 1.23D+00 1.19D+00 1.31D+00 1.26D+00 1.01D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255362998 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.576255362998 IErMin=16 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.228D-03-0.480D-04 0.281D-04-0.430D-03-0.838D-03 Coeff-Com: -0.535D-03 0.122D-02 0.776D-02 0.112D-01-0.104D-01-0.326D-01 Coeff-Com: -0.140D+00 0.134D+00 0.569D+00 0.462D+00 Coeff: -0.143D-03 0.228D-03-0.480D-04 0.281D-04-0.430D-03-0.838D-03 Coeff: -0.535D-03 0.122D-02 0.776D-02 0.112D-01-0.104D-01-0.326D-01 Coeff: -0.140D+00 0.134D+00 0.569D+00 0.462D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=4.73D-07 DE=-1.57D-11 OVMax= 7.37D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 2.37D+00 1.52D+00 9.77D-01 1.09D+00 CP: 1.28D+00 1.52D+00 1.37D+00 1.61D+00 1.69D+00 CP: 1.24D+00 1.20D+00 1.33D+00 1.33D+00 1.14D+00 CP: 8.83D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255363000 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -643.576255363000 IErMin=17 ErrMin= 4.55D-08 ErrMax= 4.55D-08 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.253D-03 0.939D-05 0.635D-04-0.598D-04 0.222D-03 Coeff-Com: -0.713D-03-0.115D-02-0.108D-04 0.109D-01 0.321D-02-0.772D-02 Coeff-Com: -0.646D-01-0.407D-01 0.103D+00 0.236D+00 0.761D+00 Coeff: -0.182D-03 0.253D-03 0.939D-05 0.635D-04-0.598D-04 0.222D-03 Coeff: -0.713D-03-0.115D-02-0.108D-04 0.109D-01 0.321D-02-0.772D-02 Coeff: -0.646D-01-0.407D-01 0.103D+00 0.236D+00 0.761D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.68D-07 DE=-2.05D-12 OVMax= 4.19D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 8.11D-09 CP: 1.00D+00 2.37D+00 1.52D+00 9.77D-01 1.09D+00 CP: 1.28D+00 1.52D+00 1.37D+00 1.61D+00 1.69D+00 CP: 1.24D+00 1.20D+00 1.34D+00 1.37D+00 1.23D+00 CP: 1.04D+00 1.12D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.576255363002 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -643.576255363002 IErMin=18 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-04 0.441D-04 0.216D-04 0.441D-05 0.958D-04 0.372D-03 Coeff-Com: -0.154D-03-0.768D-03-0.255D-02 0.836D-03 0.496D-02 0.693D-02 Coeff-Com: 0.224D-01-0.677D-01-0.149D+00-0.444D-01 0.369D+00 0.860D+00 Coeff: -0.382D-04 0.441D-04 0.216D-04 0.441D-05 0.958D-04 0.372D-03 Coeff: -0.154D-03-0.768D-03-0.255D-02 0.836D-03 0.496D-02 0.693D-02 Coeff: 0.224D-01-0.677D-01-0.149D+00-0.444D-01 0.369D+00 0.860D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=1.85D-07 DE=-1.14D-12 OVMax= 5.07D-07 SCF Done: E(UB+HF-LYP) = -643.576255363 A.U. after 18 cycles Convg = 0.8287D-08 -V/T = 2.1242 S**2 = 0.7679 KE= 5.724864825744D+02 PE=-2.566632624625D+03 EE= 8.275903314993D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7679, after 0.7502 Leave Link 502 at Wed Jul 2 10:18:22 2008, MaxMem= 6291456 cpu: 152.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.10569216D+02 **** Warning!!: The smallest alpha delta epsilon is 0.43477161D-01 **** Warning!!: The largest beta MO coefficient is 0.10559524D+02 Leave Link 801 at Wed Jul 2 10:18:22 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:18:23 2008, MaxMem= 6291456 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:18:24 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:18:56 2008, MaxMem= 6291456 cpu: 87.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 2 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1 vectors were produced by pass 17. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.286656D+03 2 -0.220313D+03 0.279374D+03 3 0.308618D+02 0.221692D+01 0.119446D+03 Isotropic polarizability for W= 0.000000 228.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:19:29 2008, MaxMem= 6291456 cpu: 192.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42966 -14.38851 -14.38486 -14.38096 -10.32927 Alpha occ. eigenvalues -- -10.31114 -10.30842 -10.27524 -10.27457 -10.26576 Alpha occ. eigenvalues -- -4.37413 -2.88548 -2.88068 -2.88005 -0.99864 Alpha occ. eigenvalues -- -0.95960 -0.95093 -0.94369 -0.88731 -0.78778 Alpha occ. eigenvalues -- -0.66445 -0.59054 -0.58090 -0.52926 -0.47469 Alpha occ. eigenvalues -- -0.43026 -0.42914 -0.39146 -0.39088 -0.38459 Alpha occ. eigenvalues -- -0.37952 -0.37268 -0.37097 -0.36586 -0.35601 Alpha occ. eigenvalues -- -0.35469 -0.35437 -0.35346 -0.34828 -0.33764 Alpha occ. eigenvalues -- -0.30541 -0.21200 Alpha virt. eigenvalues -- -0.16852 -0.08201 -0.05381 -0.03431 -0.03000 Alpha virt. eigenvalues -- -0.02359 -0.01330 -0.00065 0.01008 0.03983 Alpha virt. eigenvalues -- 0.04978 0.06052 0.06477 0.07159 0.12038 Alpha virt. eigenvalues -- 0.12336 0.14071 0.15159 0.19808 0.23312 Alpha virt. eigenvalues -- 0.25137 0.25929 0.27191 0.27796 0.30251 Alpha virt. eigenvalues -- 0.30547 0.31426 0.32931 0.36058 0.36976 Alpha virt. eigenvalues -- 0.38379 0.40239 0.41577 0.42568 0.42969 Alpha virt. eigenvalues -- 0.45161 0.48518 0.49669 0.51119 0.52333 Alpha virt. eigenvalues -- 0.53336 0.56833 0.59467 0.60888 0.61830 Alpha virt. eigenvalues -- 0.64920 0.66488 0.68805 0.69741 0.71648 Alpha virt. eigenvalues -- 0.72896 0.73664 0.75741 0.85220 0.89827 Alpha virt. eigenvalues -- 0.91489 0.92003 0.92760 0.94173 1.00986 Alpha virt. eigenvalues -- 1.21649 1.25498 1.28860 1.34384 1.41610 Alpha virt. eigenvalues -- 1.44415 1.48730 1.54261 1.64194 2.72061 Beta occ. eigenvalues -- -14.42775 -14.38478 -14.38411 -14.37691 -10.32806 Beta occ. eigenvalues -- -10.30788 -10.30492 -10.27618 -10.27549 -10.26753 Beta occ. eigenvalues -- -4.37402 -2.88584 -2.88061 -2.87998 -0.99549 Beta occ. eigenvalues -- -0.95504 -0.94850 -0.93803 -0.87989 -0.77883 Beta occ. eigenvalues -- -0.66203 -0.58751 -0.57893 -0.52618 -0.46219 Beta occ. eigenvalues -- -0.42754 -0.41527 -0.38638 -0.38523 -0.38274 Beta occ. eigenvalues -- -0.37635 -0.36972 -0.36373 -0.35920 -0.35403 Beta occ. eigenvalues -- -0.35364 -0.35352 -0.35141 -0.34704 -0.33625 Beta occ. eigenvalues -- -0.28684 Beta virt. eigenvalues -- -0.16144 -0.14212 -0.07891 -0.04929 -0.03210 Beta virt. eigenvalues -- -0.02711 -0.01647 -0.01074 0.00051 0.02131 Beta virt. eigenvalues -- 0.04039 0.05415 0.06514 0.06822 0.07730 Beta virt. eigenvalues -- 0.12148 0.12791 0.15074 0.16317 0.19952 Beta virt. eigenvalues -- 0.23500 0.25336 0.26132 0.27412 0.28094 Beta virt. eigenvalues -- 0.30249 0.30561 0.31410 0.33163 0.36084 Beta virt. eigenvalues -- 0.37166 0.38512 0.40344 0.41731 0.43027 Beta virt. eigenvalues -- 0.43284 0.45629 0.48672 0.49767 0.51281 Beta virt. eigenvalues -- 0.52468 0.54305 0.57503 0.59641 0.61133 Beta virt. eigenvalues -- 0.62469 0.65625 0.66730 0.69558 0.69907 Beta virt. eigenvalues -- 0.71880 0.73255 0.74193 0.75944 0.85521 Beta virt. eigenvalues -- 0.90016 0.91948 0.92395 0.93082 0.94430 Beta virt. eigenvalues -- 1.01425 1.22117 1.25504 1.28787 1.34580 Beta virt. eigenvalues -- 1.42369 1.44796 1.49097 1.54658 1.64577 Beta virt. eigenvalues -- 2.72503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986719 0.440043 -0.025792 -0.034177 0.331954 0.110047 2 C 0.440043 5.060167 0.140524 0.133590 -0.019363 -0.027200 3 C -0.025792 0.140524 5.302011 -0.031371 -0.005330 -0.023051 4 C -0.034177 0.133590 -0.031371 5.334373 -0.025057 -0.007621 5 C 0.331954 -0.019363 -0.005330 -0.025057 5.140238 -0.041979 6 C 0.110047 -0.027200 -0.023051 -0.007621 -0.041979 5.344471 7 N 0.030172 -0.006816 0.000077 0.000022 -0.004028 0.869883 8 N 0.010129 -0.005530 0.000131 0.000145 0.600344 -0.003086 9 N -0.007883 0.030534 0.856753 -0.002735 -0.000107 0.000391 10 N -0.009412 0.029371 -0.002782 0.854869 0.001176 0.000033 11 Cu -0.007681 0.001421 -0.000750 -0.001259 -0.043799 -0.000961 7 8 9 10 11 1 C 0.030172 0.010129 -0.007883 -0.009412 -0.007681 2 C -0.006816 -0.005530 0.030534 0.029371 0.001421 3 C 0.000077 0.000131 0.856753 -0.002782 -0.000750 4 C 0.000022 0.000145 -0.002735 0.854869 -0.001259 5 C -0.004028 0.600344 -0.000107 0.001176 -0.043799 6 C 0.869883 -0.003086 0.000391 0.000033 -0.000961 7 N 6.107215 -0.000113 -0.000155 0.000001 0.000642 8 N -0.000113 6.386417 0.000000 -0.000436 0.274391 9 N -0.000155 0.000000 6.109240 -0.000068 0.000033 10 N 0.000001 -0.000436 -0.000068 6.135265 0.004227 11 Cu 0.000642 0.274391 0.000033 0.004227 18.329155 Mulliken atomic charges: 1 1 C 0.175880 2 C 0.223259 3 C -0.210422 4 C -0.220778 5 C 0.065951 6 C -0.220928 7 N 0.003099 8 N -0.262393 9 N 0.013996 10 N -0.012244 11 Cu 0.444581 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.175880 2 C 0.223259 3 C -0.210422 4 C -0.220778 5 C 0.065951 6 C -0.220928 7 N 0.003099 8 N -0.262393 9 N 0.013996 10 N -0.012244 11 Cu 0.444581 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.110433 -0.135081 0.002894 0.001383 0.053435 0.005517 2 C -0.135081 0.606163 -0.010071 -0.003904 -0.018243 0.002777 3 C 0.002894 -0.010071 -0.122304 -0.000445 0.000471 0.000982 4 C 0.001383 -0.003904 -0.000445 -0.113019 0.001854 0.000161 5 C 0.053435 -0.018243 0.000471 0.001854 0.090862 -0.004406 6 C 0.005517 0.002777 0.000982 0.000161 -0.004406 -0.021018 7 N -0.003271 0.001321 -0.000139 -0.000007 -0.000435 -0.002426 8 N -0.004446 0.002712 -0.000018 -0.000079 -0.060283 0.000190 9 N 0.001693 -0.010581 -0.003065 0.000295 0.000034 -0.000163 10 N 0.001803 -0.010566 0.000323 -0.005872 0.000520 -0.000009 11 Cu -0.003627 0.001168 -0.000018 -0.000280 0.000879 0.000031 7 8 9 10 11 1 C -0.003271 -0.004446 0.001693 0.001803 -0.003627 2 C 0.001321 0.002712 -0.010581 -0.010566 0.001168 3 C -0.000139 -0.000018 -0.003065 0.000323 -0.000018 4 C -0.000007 -0.000079 0.000295 -0.005872 -0.000280 5 C -0.000435 -0.060283 0.000034 0.000520 0.000879 6 C -0.002426 0.000190 -0.000163 -0.000009 0.000031 7 N 0.041287 0.000030 -0.000050 0.000000 0.000068 8 N 0.000030 0.145332 0.000000 -0.000167 0.003564 9 N -0.000050 0.000000 0.213955 0.000031 -0.000004 10 N 0.000000 -0.000167 0.000031 0.200905 -0.000330 11 Cu 0.000068 0.003564 -0.000004 -0.000330 0.235100 Mulliken atomic spin densities: 1 1 C 0.030734 2 C 0.425694 3 C -0.131389 4 C -0.119913 5 C 0.064689 6 C -0.018362 7 N 0.036377 8 N 0.086836 9 N 0.202146 10 N 0.186638 11 Cu 0.236551 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.648943 2 C -0.192678 3 C 0.348727 4 C -0.126087 5 C -0.485134 6 C 0.270873 7 N -0.323905 8 N 0.279109 9 N -0.400270 10 N -0.120019 11 Cu 0.100442 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.648943 2 C -0.192678 3 C 0.348727 4 C -0.126087 5 C -0.485134 6 C 0.270873 7 N -0.323905 8 N 0.279109 9 N -0.400270 10 N -0.120019 11 Cu 0.100442 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3004.4680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4281 Y= -6.5291 Z= 0.3356 Tot= 9.8954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1444 YY= -57.5648 ZZ= -85.9500 XY= -15.1607 XZ= -3.1356 YZ= -7.0277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.0753 YY= 7.6549 ZZ= -20.7302 XY= -15.1607 XZ= -3.1356 YZ= -7.0277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.4785 YYY= -42.3396 ZZZ= -117.1925 XYY= 12.5151 XXY= -97.4414 XXZ= -24.5995 XZZ= -73.7810 YZZ= -7.3481 YYZ= -27.6058 XYZ= -13.2962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1312.9289 YYYY= -895.2426 ZZZZ= -1182.3657 XXXY= 179.1153 XXXZ= -97.3729 YYYX= 365.7994 YYYZ= -140.2270 ZZZX= -285.3570 ZZZY= -145.3823 XXYY= -243.6550 XXZZ= -490.2500 YYZZ= -322.3636 XXYZ= -114.8203 YYXZ= -11.0575 ZZXY= 139.5890 N-N= 5.229795551880D+02 E-N=-2.566632624069D+03 KE= 5.724864825744D+02 Exact polarizability: 286.656-220.313 279.374 30.862 2.217 119.446 Approx polarizability: 556.413-442.520 505.028 70.626 -2.734 195.243 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00710 -7.98540 -2.84939 -2.66364 2 C(13) 0.06066 68.19366 24.33319 22.74696 3 C(13) -0.03458 -38.87731 -13.87239 -12.96807 4 C(13) -0.03269 -36.74741 -13.11239 -12.25762 5 C(13) 0.00996 11.20191 3.99712 3.73655 6 C(13) -0.00546 -6.13942 -2.19070 -2.04789 7 N(14) 0.00598 1.93189 0.68935 0.64441 8 N(14) 0.08405 27.15714 9.69034 9.05865 9 N(14) 0.03213 10.38099 3.70419 3.46273 10 N(14) 0.03002 9.69865 3.46072 3.23512 11 Cu(63) 0.00002 0.02909 0.01038 0.00970 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.023262 0.047801 -0.024538 2 Atom -0.040862 0.209328 -0.168465 3 Atom 0.037579 -0.025302 -0.012277 4 Atom 0.000124 -0.045091 0.044966 5 Atom 0.011888 0.027060 -0.038949 6 Atom -0.000266 -0.009964 0.010230 7 Atom -0.014350 0.041366 -0.027016 8 Atom 0.110474 -0.049007 -0.061466 9 Atom -0.055733 0.161473 -0.105740 10 Atom -0.024502 0.167439 -0.142937 11 Atom 0.062448 -0.068648 0.006201 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.036401 -0.018193 -0.031572 2 Atom 0.301794 -0.124517 -0.186552 3 Atom -0.070764 0.015518 0.016460 4 Atom -0.026600 0.047209 0.016634 5 Atom 0.060719 -0.038589 -0.043381 6 Atom -0.004493 0.008583 0.004131 7 Atom 0.044654 -0.019748 -0.032438 8 Atom 0.130946 -0.078768 -0.031735 9 Atom 0.264297 -0.096077 -0.138087 10 Atom 0.215426 -0.117357 -0.127917 11 Atom 0.003675 -0.007440 0.036504 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0423 -5.683 -2.028 -1.896 0.7751 -0.0941 0.6248 1 C(13) Bbb -0.0338 -4.535 -1.618 -1.513 -0.5067 0.4983 0.7036 Bcc 0.0761 10.218 3.646 3.408 0.3776 0.8619 -0.3385 Baa -0.2451 -32.896 -11.738 -10.973 0.1554 0.2850 0.9458 2 C(13) Bbb -0.2425 -32.536 -11.610 -10.853 0.8364 -0.5474 0.0275 Bcc 0.4876 65.432 23.348 21.826 0.5256 0.7868 -0.3235 Baa -0.0788 -10.569 -3.771 -3.525 0.5233 0.7906 -0.3179 3 C(13) Bbb -0.0050 -0.670 -0.239 -0.223 0.1370 0.2901 0.9471 Bcc 0.0837 11.238 4.010 3.749 0.8411 -0.5392 0.0435 Baa -0.0697 -9.354 -3.338 -3.120 0.5222 0.7868 -0.3291 4 C(13) Bbb -0.0051 -0.685 -0.244 -0.228 0.6644 -0.6173 -0.4214 Bcc 0.0748 10.039 3.582 3.348 0.5347 -0.0014 0.8451 Baa -0.0625 -8.387 -2.993 -2.797 0.2560 0.2753 0.9266 5 C(13) Bbb -0.0417 -5.598 -1.997 -1.867 0.7469 -0.6649 -0.0088 Bcc 0.1042 13.984 4.990 4.665 0.6137 0.6943 -0.3758 Baa -0.0140 -1.877 -0.670 -0.626 0.4636 0.8315 -0.3061 6 C(13) Bbb -0.0011 -0.153 -0.054 -0.051 0.7494 -0.5523 -0.3651 Bcc 0.0151 2.030 0.724 0.677 0.4727 0.0601 0.8792 Baa -0.0414 -1.598 -0.570 -0.533 0.6018 -0.0117 0.7985 7 N(14) Bbb -0.0382 -1.474 -0.526 -0.492 0.6522 -0.5697 -0.5000 Bcc 0.0796 3.072 1.096 1.025 0.4608 0.8217 -0.3352 Baa -0.1255 -4.840 -1.727 -1.614 -0.5330 0.8064 -0.2561 8 N(14) Bbb -0.0847 -3.267 -1.166 -1.090 0.1214 0.3725 0.9201 Bcc 0.2102 8.107 2.893 2.704 0.8373 0.4593 -0.2965 Baa -0.2330 -8.986 -3.206 -2.997 0.8362 -0.5471 0.0377 9 N(14) Bbb -0.1621 -6.252 -2.231 -2.086 0.1445 0.2861 0.9472 Bcc 0.3951 15.238 5.437 5.083 0.5290 0.7866 -0.3184 Baa -0.2153 -8.303 -2.963 -2.770 0.5462 -0.0276 0.8372 10 N(14) Bbb -0.1499 -5.781 -2.063 -1.928 0.6483 -0.6189 -0.4434 Bcc 0.3652 14.084 5.025 4.698 0.5304 0.7850 -0.3201 Baa -0.0838 -11.860 -4.232 -3.956 -0.0425 0.9246 -0.3787 11 Cu(63) Bbb 0.0203 2.880 1.028 0.961 0.1286 0.3809 0.9156 Bcc 0.0634 8.980 3.204 2.995 0.9908 -0.0098 -0.1350 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:19:30 2008, MaxMem= 6291456 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 2.92242701D+00-2.56876310D+00 1.32024962D-01 Polarizability= 2.86656048D+02-2.20313400D+02 2.79374255D+02 3.08618139D+01 2.21692230D+00 1.19445884D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834963 0.002040974 0.002546690 2 6 0.000891998 -0.001435048 -0.002482174 3 6 -0.001115778 0.000799998 -0.000302285 4 6 0.001115899 -0.000007752 0.001218490 5 6 0.001962163 -0.001156428 0.000331416 6 6 -0.000468867 0.000344914 -0.000785227 7 7 0.000234385 -0.000453666 0.000532215 8 7 -0.001382346 0.001573474 -0.000719129 9 7 0.000617505 -0.000859589 0.000072440 10 7 -0.000707852 -0.000366456 -0.000842691 11 29 0.000687855 -0.000480421 0.000430255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546690 RMS 0.001138863 Leave Link 716 at Wed Jul 2 10:19:31 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Wed Jul 2 10:19:31 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 522.9081201850 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= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:19:31 2008, MaxMem= 6291456 cpu: 0.2 (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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 712 NPtTot= 94430 NUsed= 99459 NTot= 99491 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:19:32 2008, MaxMem= 6291456 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 523.0455534361 hartrees. Leave Link 303 at Wed Jul 2 10:19:32 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7655 Leave Link 401 at Wed Jul 2 10:19:33 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99458 words used for storage of precomputed grid. IEnd= 163613 IEndB= 163613 NGot= 6291456 MDV= 6157594 LenX= 6157594 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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581354751131 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.581354751131 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.28D-04 MaxDP=5.07D-03 OVMax= 2.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581415306768 Delta-E= -0.000060555637 Rises=F Damp=T DIIS: error= 5.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -643.581415306768 IErMin= 2 ErrMin= 5.23D-04 ErrMax= 5.23D-04 EMaxC= 1.00D-01 BMatC= 9.36D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: -0.142D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.141D+00 0.114D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=2.33D-03 DE=-6.06D-05 OVMax= 6.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.49D-05 CP: 1.00D+00 2.98D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581553225702 Delta-E= -0.000137918934 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.581553225702 IErMin= 3 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 9.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.702D-01 0.382D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.701D-01 0.381D+00 0.689D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=1.05D-03 DE=-1.38D-04 OVMax= 2.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.58D-05 CP: 1.00D+00 2.68D+00 9.27D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581558337504 Delta-E= -0.000005111802 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.581558337504 IErMin= 4 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.554D-01 0.210D-01 0.442D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.345D+00 0.655D+00 Coeff: 0.553D-01 0.209D-01 0.442D+00 0.482D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=8.07D-04 DE=-5.11D-06 OVMax= 2.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 2.72D+00 9.90D-01 7.73D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581564335565 Delta-E= -0.000005998061 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.581564335565 IErMin= 5 ErrMin= 9.35D-05 ErrMax= 9.35D-05 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-01-0.428D-01 0.215D+00 0.318D+00 0.450D+00 Coeff: 0.601D-01-0.428D-01 0.215D+00 0.318D+00 0.450D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.84D-04 DE=-6.00D-06 OVMax= 8.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 2.74D+00 9.89D-01 8.16D-01 9.74D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581564857115 Delta-E= -0.000000521551 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.581564857115 IErMin= 6 ErrMin= 7.17D-05 ErrMax= 7.17D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-01-0.641D-01 0.165D-01 0.117D+00 0.412D+00 0.474D+00 Coeff: 0.450D-01-0.641D-01 0.165D-01 0.117D+00 0.412D+00 0.474D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=2.15D-04 DE=-5.22D-07 OVMax= 3.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 2.73D+00 1.01D+00 8.52D-01 1.11D+00 CP: 9.05D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565297226 Delta-E= -0.000000440111 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.581565297226 IErMin= 7 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.356D-01-0.800D-01-0.328D-01 0.627D-01 0.280D+00 Coeff-Com: 0.792D+00 Coeff: 0.143D-01-0.356D-01-0.800D-01-0.328D-01 0.627D-01 0.280D+00 Coeff: 0.792D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.60D-04 DE=-4.40D-07 OVMax= 4.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.58D-06 CP: 1.00D+00 2.74D+00 1.02D+00 8.91D-01 1.26D+00 CP: 1.26D+00 1.30D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565472777 Delta-E= -0.000000175551 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.581565472777 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02-0.385D-02-0.444D-01-0.380D-01-0.881D-01-0.171D-01 Coeff-Com: 0.431D+00 0.763D+00 Coeff: -0.211D-02-0.385D-02-0.444D-01-0.380D-01-0.881D-01-0.171D-01 Coeff: 0.431D+00 0.763D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=9.02D-05 DE=-1.76D-07 OVMax= 2.66D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 2.74D+00 1.02D+00 9.12D-01 1.34D+00 CP: 1.41D+00 1.65D+00 1.13D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565520001 Delta-E= -0.000000047224 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.581565520001 IErMin= 9 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 6.74D-08 BMatP= 6.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-02 0.116D-01-0.592D-02-0.213D-01-0.116D+00-0.160D+00 Coeff-Com: 0.232D-01 0.740D+00 0.537D+00 Coeff: -0.805D-02 0.116D-01-0.592D-02-0.213D-01-0.116D+00-0.160D+00 Coeff: 0.232D-01 0.740D+00 0.537D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=6.81D-05 DE=-4.72D-08 OVMax= 1.53D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 2.74D+00 1.02D+00 9.24D-01 1.39D+00 CP: 1.52D+00 1.88D+00 1.38D+00 8.41D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565549369 Delta-E= -0.000000029368 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.581565549369 IErMin=10 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 6.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.317D-02 0.787D-02-0.263D-03-0.162D-01-0.408D-01 Coeff-Com: -0.824D-01 0.956D-01 0.179D+00 0.855D+00 Coeff: -0.115D-02 0.317D-02 0.787D-02-0.263D-03-0.162D-01-0.408D-01 Coeff: -0.824D-01 0.956D-01 0.179D+00 0.855D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=2.40D-05 DE=-2.94D-08 OVMax= 4.18D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.21D-07 CP: 1.00D+00 2.74D+00 1.02D+00 9.23D-01 1.40D+00 CP: 1.52D+00 1.91D+00 1.48D+00 1.04D+00 1.16D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565552477 Delta-E= -0.000000003108 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.581565552477 IErMin=11 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.129D-02 0.759D-02 0.610D-02 0.272D-01 0.254D-01 Coeff-Com: -0.710D-01-0.171D+00-0.484D-01 0.622D+00 0.601D+00 Coeff: 0.156D-02-0.129D-02 0.759D-02 0.610D-02 0.272D-01 0.254D-01 Coeff: -0.710D-01-0.171D+00-0.484D-01 0.622D+00 0.601D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=1.44D-05 DE=-3.11D-09 OVMax= 1.50D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 2.74D+00 1.02D+00 9.22D-01 1.40D+00 CP: 1.53D+00 1.92D+00 1.51D+00 1.11D+00 1.41D+00 CP: 1.03D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565553839 Delta-E= -0.000000001362 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.581565553839 IErMin=12 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.139D-02 0.299D-02 0.428D-02 0.255D-01 0.330D-01 Coeff-Com: -0.239D-01-0.158D+00-0.964D-01 0.183D+00 0.441D+00 0.590D+00 Coeff: 0.112D-02-0.139D-02 0.299D-02 0.428D-02 0.255D-01 0.330D-01 Coeff: -0.239D-01-0.158D+00-0.964D-01 0.183D+00 0.441D+00 0.590D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=8.41D-06 DE=-1.36D-09 OVMax= 1.31D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 2.74D+00 1.02D+00 9.22D-01 1.40D+00 CP: 1.53D+00 1.93D+00 1.51D+00 1.15D+00 1.54D+00 CP: 1.19D+00 1.08D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565554234 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.581565554234 IErMin=13 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-04-0.928D-04-0.972D-03 0.419D-03 0.698D-02 0.130D-01 Coeff-Com: 0.109D-01-0.444D-01-0.475D-01-0.114D+00 0.914D-01 0.404D+00 Coeff-Com: 0.681D+00 Coeff: -0.929D-04-0.928D-04-0.972D-03 0.419D-03 0.698D-02 0.130D-01 Coeff: 0.109D-01-0.444D-01-0.475D-01-0.114D+00 0.914D-01 0.404D+00 Coeff: 0.681D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=4.31D-06 DE=-3.95D-10 OVMax= 4.65D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 2.74D+00 1.02D+00 9.22D-01 1.40D+00 CP: 1.53D+00 1.92D+00 1.52D+00 1.18D+00 1.61D+00 CP: 1.32D+00 1.26D+00 9.01D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565554339 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.581565554339 IErMin=13 ErrMin= 4.87D-07 ErrMax= 5.42D-07 EMaxC= 1.00D-01 BMatC= 7.67D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.185D-03-0.115D-02-0.339D-03 0.550D-03 0.369D-02 Coeff-Com: 0.120D-01-0.534D-02-0.176D-01-0.115D+00-0.627D-02 0.194D+00 Coeff-Com: 0.482D+00 0.454D+00 Coeff: -0.256D-03 0.185D-03-0.115D-02-0.339D-03 0.550D-03 0.369D-02 Coeff: 0.120D-01-0.534D-02-0.176D-01-0.115D+00-0.627D-02 0.194D+00 Coeff: 0.482D+00 0.454D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=1.18D-06 DE=-1.05D-10 OVMax= 3.12D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 2.74D+00 1.02D+00 9.22D-01 1.40D+00 CP: 1.52D+00 1.92D+00 1.52D+00 1.19D+00 1.62D+00 CP: 1.36D+00 1.27D+00 9.85D-01 9.04D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565554360 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.581565554360 IErMin=15 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 9.12D-12 BMatP= 7.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04 0.644D-05-0.361D-03-0.145D-03-0.127D-02-0.108D-02 Coeff-Com: 0.379D-02 0.664D-02 0.136D-02-0.332D-01-0.233D-01 0.580D-02 Coeff-Com: 0.803D-01 0.255D+00 0.706D+00 Coeff: -0.309D-04 0.644D-05-0.361D-03-0.145D-03-0.127D-02-0.108D-02 Coeff: 0.379D-02 0.664D-02 0.136D-02-0.332D-01-0.233D-01 0.580D-02 Coeff: 0.803D-01 0.255D+00 0.706D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=6.52D-07 DE=-2.09D-11 OVMax= 1.95D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 2.74D+00 1.02D+00 9.22D-01 1.40D+00 CP: 1.53D+00 1.92D+00 1.52D+00 1.19D+00 1.62D+00 CP: 1.36D+00 1.31D+00 1.01D+00 1.02D+00 9.97D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565554361 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.581565554361 IErMin=16 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 9.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-04-0.724D-04 0.140D-03 0.185D-04-0.102D-02-0.204D-02 Coeff-Com: -0.147D-02 0.573D-02 0.608D-02 0.157D-01-0.105D-01-0.528D-01 Coeff-Com: -0.958D-01 0.193D-01 0.426D+00 0.690D+00 Coeff: 0.749D-04-0.724D-04 0.140D-03 0.185D-04-0.102D-02-0.204D-02 Coeff: -0.147D-02 0.573D-02 0.608D-02 0.157D-01-0.105D-01-0.528D-01 Coeff: -0.958D-01 0.193D-01 0.426D+00 0.690D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.81D-07 DE=-1.14D-12 OVMax= 7.69D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 9.49D-09 CP: 1.00D+00 2.74D+00 1.02D+00 9.22D-01 1.40D+00 CP: 1.53D+00 1.93D+00 1.52D+00 1.19D+00 1.62D+00 CP: 1.36D+00 1.31D+00 1.04D+00 1.09D+00 1.16D+00 CP: 9.50D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581565554363 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -643.581565554363 IErMin=17 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.293D-04 0.926D-04 0.310D-04-0.164D-03-0.459D-03 Coeff-Com: -0.998D-03 0.111D-02 0.168D-02 0.947D-02-0.578D-03-0.194D-01 Coeff-Com: -0.453D-01-0.262D-01 0.547D-01 0.224D+00 0.802D+00 Coeff: 0.318D-04-0.293D-04 0.926D-04 0.310D-04-0.164D-03-0.459D-03 Coeff: -0.998D-03 0.111D-02 0.168D-02 0.947D-02-0.578D-03-0.194D-01 Coeff: -0.453D-01-0.262D-01 0.547D-01 0.224D+00 0.802D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=1.47D-07 DE=-2.27D-12 OVMax= 6.18D-07 SCF Done: E(UB+HF-LYP) = -643.581565554 A.U. after 17 cycles Convg = 0.7414D-08 -V/T = 2.1241 S**2 = 0.7647 KE= 5.725275409172D+02 PE=-2.566878649643D+03 EE= 8.277239897355D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7647, after 0.7502 Leave Link 502 at Wed Jul 2 10:19:57 2008, MaxMem= 6291456 cpu: 143.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.10613425D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45828639D-01 **** Warning!!: The largest beta MO coefficient is 0.10614875D+02 Leave Link 801 at Wed Jul 2 10:19:57 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:19:58 2008, MaxMem= 6291456 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:19:58 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:20:30 2008, MaxMem= 6291456 cpu: 87.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1 vectors were produced by pass 17. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 52 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.266662D+03 2 -0.200268D+03 0.255772D+03 3 0.315099D+02 0.187833D+01 0.118809D+03 Isotropic polarizability for W= 0.000000 213.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:21:03 2008, MaxMem= 6291456 cpu: 190.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42716 -14.38968 -14.38078 -14.37917 -10.32722 Alpha occ. eigenvalues -- -10.30748 -10.30498 -10.27770 -10.26862 -10.26719 Alpha occ. eigenvalues -- -4.37576 -2.88710 -2.88240 -2.88181 -0.99638 Alpha occ. eigenvalues -- -0.96063 -0.94758 -0.94329 -0.88513 -0.78599 Alpha occ. eigenvalues -- -0.66201 -0.58883 -0.57865 -0.52775 -0.47302 Alpha occ. eigenvalues -- -0.43005 -0.42747 -0.39486 -0.38854 -0.38475 Alpha occ. eigenvalues -- -0.37576 -0.37305 -0.37227 -0.36295 -0.35750 Alpha occ. eigenvalues -- -0.35623 -0.35608 -0.35437 -0.34882 -0.33878 Alpha occ. eigenvalues -- -0.30467 -0.21141 Alpha virt. eigenvalues -- -0.16559 -0.07920 -0.05049 -0.03285 -0.02836 Alpha virt. eigenvalues -- -0.02085 -0.00853 0.00268 0.00807 0.04086 Alpha virt. eigenvalues -- 0.05330 0.06391 0.06869 0.07648 0.12133 Alpha virt. eigenvalues -- 0.12278 0.14205 0.15365 0.19873 0.23457 Alpha virt. eigenvalues -- 0.25243 0.26088 0.27127 0.27823 0.30315 Alpha virt. eigenvalues -- 0.30618 0.31502 0.32820 0.36076 0.37119 Alpha virt. eigenvalues -- 0.38423 0.40258 0.41016 0.42636 0.43284 Alpha virt. eigenvalues -- 0.45206 0.48551 0.49870 0.51184 0.52337 Alpha virt. eigenvalues -- 0.53384 0.56828 0.59643 0.60760 0.61899 Alpha virt. eigenvalues -- 0.64683 0.66307 0.68866 0.70010 0.71665 Alpha virt. eigenvalues -- 0.72757 0.73609 0.75660 0.85404 0.89958 Alpha virt. eigenvalues -- 0.91513 0.92105 0.92777 0.94320 1.01036 Alpha virt. eigenvalues -- 1.21748 1.25705 1.28599 1.34603 1.41757 Alpha virt. eigenvalues -- 1.44448 1.48795 1.54256 1.64211 2.72316 Beta occ. eigenvalues -- -14.42495 -14.38595 -14.37809 -14.37672 -10.32615 Beta occ. eigenvalues -- -10.30389 -10.30129 -10.27926 -10.26903 -10.26894 Beta occ. eigenvalues -- -4.37566 -2.88735 -2.88240 -2.88174 -0.99274 Beta occ. eigenvalues -- -0.95523 -0.94453 -0.93859 -0.87697 -0.77662 Beta occ. eigenvalues -- -0.65939 -0.58564 -0.57655 -0.52454 -0.45922 Beta occ. eigenvalues -- -0.42541 -0.41494 -0.38905 -0.38267 -0.38135 Beta occ. eigenvalues -- -0.37280 -0.36919 -0.36148 -0.36124 -0.35578 Beta occ. eigenvalues -- -0.35549 -0.35537 -0.35176 -0.34766 -0.33770 Beta occ. eigenvalues -- -0.28381 Beta virt. eigenvalues -- -0.16123 -0.14070 -0.07637 -0.04626 -0.03065 Beta virt. eigenvalues -- -0.02576 -0.01271 -0.00632 0.00390 0.01962 Beta virt. eigenvalues -- 0.04130 0.05807 0.06931 0.07117 0.08098 Beta virt. eigenvalues -- 0.12404 0.12583 0.15330 0.16502 0.20013 Beta virt. eigenvalues -- 0.23646 0.25435 0.26309 0.27337 0.28160 Beta virt. eigenvalues -- 0.30318 0.30639 0.31458 0.33071 0.36115 Beta virt. eigenvalues -- 0.37314 0.38561 0.40380 0.41169 0.43256 Beta virt. eigenvalues -- 0.43512 0.45724 0.48718 0.49976 0.51356 Beta virt. eigenvalues -- 0.52476 0.54406 0.57551 0.59842 0.60996 Beta virt. eigenvalues -- 0.62617 0.65403 0.66538 0.69604 0.70179 Beta virt. eigenvalues -- 0.71916 0.73050 0.74063 0.75837 0.85723 Beta virt. eigenvalues -- 0.90190 0.91911 0.92446 0.93096 0.94549 Beta virt. eigenvalues -- 1.01418 1.22245 1.25709 1.28528 1.34799 Beta virt. eigenvalues -- 1.42574 1.44865 1.49187 1.54660 1.64596 Beta virt. eigenvalues -- 2.72656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987318 0.431685 -0.025037 -0.033216 0.338814 0.109400 2 C 0.431685 5.088033 0.138904 0.132962 -0.018782 -0.027098 3 C -0.025037 0.138904 5.295903 -0.030002 -0.005426 -0.023303 4 C -0.033216 0.132962 -0.030002 5.325657 -0.025535 -0.007744 5 C 0.338814 -0.018782 -0.005426 -0.025535 5.124949 -0.042823 6 C 0.109400 -0.027098 -0.023303 -0.007744 -0.042823 5.353867 7 N 0.031688 -0.006686 0.000149 0.000030 -0.004055 0.864109 8 N 0.008719 -0.005471 0.000137 0.000326 0.604782 -0.003082 9 N -0.007926 0.027574 0.866410 -0.002689 -0.000124 0.000294 10 N -0.009525 0.025408 -0.002690 0.867303 0.001117 0.000021 11 Cu -0.007417 0.001253 -0.000740 -0.001103 -0.043599 -0.001000 7 8 9 10 11 1 C 0.031688 0.008719 -0.007926 -0.009525 -0.007417 2 C -0.006686 -0.005471 0.027574 0.025408 0.001253 3 C 0.000149 0.000137 0.866410 -0.002690 -0.000740 4 C 0.000030 0.000326 -0.002689 0.867303 -0.001103 5 C -0.004055 0.604782 -0.000124 0.001117 -0.043599 6 C 0.864109 -0.003082 0.000294 0.000021 -0.001000 7 N 6.100822 -0.000110 -0.000158 0.000001 0.000614 8 N -0.000110 6.389086 0.000000 -0.000469 0.275119 9 N -0.000158 0.000000 6.117638 -0.000067 0.000029 10 N 0.000001 -0.000469 -0.000067 6.148078 0.004173 11 Cu 0.000614 0.275119 0.000029 0.004173 18.278362 Mulliken atomic charges: 1 1 C 0.175497 2 C 0.212219 3 C -0.214305 4 C -0.225988 5 C 0.070681 6 C -0.222641 7 N 0.013595 8 N -0.269035 9 N -0.000982 10 N -0.033348 11 Cu 0.494308 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.175497 2 C 0.212219 3 C -0.214305 4 C -0.225988 5 C 0.070681 6 C -0.222641 7 N 0.013595 8 N -0.269035 9 N -0.000982 10 N -0.033348 11 Cu 0.494308 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.163633 -0.149663 0.002663 0.000658 0.057842 0.003425 2 C -0.149663 0.610157 -0.006493 0.001205 -0.018659 0.003770 3 C 0.002663 -0.006493 -0.122548 -0.000968 0.000464 0.001074 4 C 0.000658 0.001205 -0.000968 -0.111971 0.001884 0.000172 5 C 0.057842 -0.018659 0.000464 0.001884 0.077388 -0.004805 6 C 0.003425 0.003770 0.001074 0.000172 -0.004805 -0.031802 7 N -0.004041 0.001452 -0.000144 -0.000006 -0.000437 -0.002125 8 N -0.006426 0.002990 -0.000017 -0.000064 -0.059279 0.000262 9 N 0.001885 -0.011044 -0.004530 0.000259 0.000035 -0.000204 10 N 0.002035 -0.011174 0.000308 -0.008098 0.000541 -0.000012 11 Cu -0.003330 0.001073 -0.000018 -0.000257 0.000072 0.000026 7 8 9 10 11 1 C -0.004041 -0.006426 0.001885 0.002035 -0.003330 2 C 0.001452 0.002990 -0.011044 -0.011174 0.001073 3 C -0.000144 -0.000017 -0.004530 0.000308 -0.000018 4 C -0.000006 -0.000064 0.000259 -0.008098 -0.000257 5 C -0.000437 -0.059279 0.000035 0.000541 0.000072 6 C -0.002125 0.000262 -0.000204 -0.000012 0.000026 7 N 0.058211 0.000034 -0.000055 0.000000 0.000057 8 N 0.000034 0.160819 0.000000 -0.000187 0.004996 9 N -0.000055 0.000000 0.216581 0.000034 -0.000003 10 N 0.000000 -0.000187 0.000034 0.204179 -0.000311 11 Cu 0.000057 0.004996 -0.000003 -0.000311 0.181627 Mulliken atomic spin densities: 1 1 C 0.068681 2 C 0.423613 3 C -0.130207 4 C -0.117186 5 C 0.055045 6 C -0.030220 7 N 0.052945 8 N 0.103126 9 N 0.202957 10 N 0.187314 11 Cu 0.183931 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.529251 2 C -0.193394 3 C 0.370087 4 C -0.070348 5 C -0.296717 6 C 0.233140 7 N -0.296848 8 N 0.111191 9 N -0.432670 10 N -0.179009 11 Cu 0.225317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.529251 2 C -0.193394 3 C 0.370087 4 C -0.070348 5 C -0.296717 6 C 0.233140 7 N -0.296848 8 N 0.111191 9 N -0.432670 10 N -0.179009 11 Cu 0.225317 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3001.0900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2900 Y= -7.8257 Z= -0.2456 Tot= 11.4029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9747 YY= -55.1909 ZZ= -86.9500 XY= -18.3091 XZ= -3.0440 YZ= -8.0719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7305 YY= 8.5143 ZZ= -23.2448 XY= -18.3091 XZ= -3.0440 YZ= -8.0719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.3639 YYY= -58.0045 ZZZ= -123.3791 XYY= 26.3511 XXY= -113.3442 XXZ= -24.6238 XZZ= -74.4801 YZZ= -10.5750 YYZ= -27.4790 XYZ= -15.0789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.9211 YYYY= -846.8488 ZZZZ= -1198.1542 XXXY= 116.0538 XXXZ= -89.8936 YYYX= 316.9533 YYYZ= -150.1632 ZZZX= -289.9828 ZZZY= -152.3963 XXYY= -192.2478 XXZZ= -488.9737 YYZZ= -320.9781 XXYZ= -124.2608 YYXZ= -4.1364 ZZXY= 133.5317 N-N= 5.230455534361D+02 E-N=-2.566878645058D+03 KE= 5.725275409172D+02 Exact polarizability: 266.662-200.268 255.772 31.510 1.878 118.809 Approx polarizability: 475.710-358.691 413.848 70.461 -2.385 192.858 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.93488 -0.69041 -0.64541 2 C(13) 0.05925 66.60699 23.76703 22.21770 3 C(13) -0.03444 -38.71920 -13.81597 -12.91534 4 C(13) -0.03231 -36.32195 -12.96057 -12.11570 5 C(13) 0.00609 6.84899 2.44389 2.28458 6 C(13) -0.00849 -9.54614 -3.40630 -3.18425 7 N(14) 0.00859 2.77393 0.98981 0.92528 8 N(14) 0.07651 24.71994 8.82069 8.24568 9 N(14) 0.03239 10.46481 3.73410 3.49068 10 N(14) 0.03029 9.78587 3.49184 3.26422 11 Cu(63) 0.00002 0.02545 0.00908 0.00849 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.027329 0.065792 -0.038463 2 Atom -0.041141 0.209673 -0.168531 3 Atom 0.037554 -0.024833 -0.012722 4 Atom -0.000223 -0.043661 0.043883 5 Atom 0.013117 0.025909 -0.039026 6 Atom -0.000147 -0.014605 0.014752 7 Atom -0.017557 0.056017 -0.038460 8 Atom 0.094784 -0.024363 -0.070421 9 Atom -0.054619 0.161618 -0.106999 10 Atom -0.024613 0.167042 -0.142429 11 Atom 0.063723 -0.060008 -0.003715 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.062990 -0.029852 -0.049285 2 Atom 0.302306 -0.125001 -0.186722 3 Atom -0.069841 0.015111 0.016038 4 Atom -0.024661 0.046312 0.015606 5 Atom 0.054954 -0.037269 -0.043148 6 Atom -0.007336 0.013217 0.006467 7 Atom 0.062309 -0.030762 -0.045792 8 Atom 0.155489 -0.087138 -0.049257 9 Atom 0.265748 -0.097012 -0.139132 10 Atom 0.217029 -0.117998 -0.129853 11 Atom -0.004942 -0.003237 0.028805 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0635 -8.519 -3.040 -2.842 0.7267 -0.0947 0.6804 1 C(13) Bbb -0.0551 -7.394 -2.638 -2.466 -0.5353 0.5427 0.6472 Bcc 0.1186 15.914 5.678 5.308 0.4306 0.8345 -0.3437 Baa -0.2454 -32.932 -11.751 -10.985 0.2630 0.2115 0.9413 2 C(13) Bbb -0.2430 -32.608 -11.635 -10.877 0.8091 -0.5798 -0.0958 Bcc 0.4884 65.540 23.386 21.862 0.5256 0.7868 -0.3236 Baa -0.0774 -10.387 -3.706 -3.465 0.5224 0.7911 -0.3182 3 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 0.1377 0.2900 0.9471 Bcc 0.0830 11.141 3.975 3.716 0.8415 -0.5386 0.0426 Baa -0.0666 -8.937 -3.189 -2.981 0.5224 0.7862 -0.3300 4 C(13) Bbb -0.0065 -0.876 -0.313 -0.292 0.6649 -0.6179 -0.4196 Bcc 0.0731 9.813 3.501 3.273 0.5338 0.0003 0.8456 Baa -0.0627 -8.412 -3.002 -2.806 0.2325 0.3055 0.9234 5 C(13) Bbb -0.0358 -4.803 -1.714 -1.602 0.7555 -0.6546 0.0263 Bcc 0.0985 13.214 4.715 4.408 0.6124 0.6915 -0.3830 Baa -0.0215 -2.880 -1.028 -0.961 0.4801 0.8164 -0.3210 6 C(13) Bbb -0.0011 -0.150 -0.053 -0.050 0.7285 -0.5749 -0.3725 Bcc 0.0226 3.030 1.081 1.011 0.4886 0.0550 0.8707 Baa -0.0605 -2.335 -0.833 -0.779 0.5445 0.0381 0.8379 7 N(14) Bbb -0.0512 -1.975 -0.705 -0.659 0.6928 -0.5835 -0.4237 Bcc 0.1118 4.310 1.538 1.438 0.4728 0.8112 -0.3441 Baa -0.1336 -5.153 -1.839 -1.719 -0.6085 0.7521 -0.2529 8 N(14) Bbb -0.1008 -3.886 -1.387 -1.296 0.0994 0.3884 0.9161 Bcc 0.2344 9.039 3.225 3.015 0.7873 0.5324 -0.3111 Baa -0.2335 -9.006 -3.213 -3.004 0.8352 -0.5487 0.0370 9 N(14) Bbb -0.1639 -6.322 -2.256 -2.109 0.1458 0.2858 0.9471 Bcc 0.3974 15.328 5.469 5.113 0.5303 0.7857 -0.3187 Baa -0.2155 -8.312 -2.966 -2.772 0.5472 -0.0265 0.8366 10 N(14) Bbb -0.1520 -5.861 -2.091 -1.955 0.6471 -0.6205 -0.4430 Bcc 0.3675 14.172 5.057 4.727 0.5309 0.7837 -0.3224 Baa -0.0722 -10.224 -3.648 -3.410 0.0243 0.9220 -0.3865 11 Cu(63) Bbb 0.0080 1.130 0.403 0.377 0.0874 0.3832 0.9195 Bcc 0.0642 9.094 3.245 3.034 0.9959 -0.0561 -0.0712 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:21:05 2008, MaxMem= 6291456 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 3.26152135D+00-3.07887690D+00-9.66096445D-02 Polarizability= 2.66662078D+02-2.00268412D+02 2.55772221D+02 3.15098975D+01 1.87832597D+00 1.18809486D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485742 0.000453561 0.000455470 2 6 0.000579945 -0.000679558 -0.000935014 3 6 -0.000190123 0.000233260 0.000039239 4 6 -0.000189449 0.000144923 -0.000315480 5 6 0.000806982 -0.000349239 0.000090106 6 6 -0.000381045 0.000175475 -0.000529575 7 7 0.000110954 -0.000028803 0.000676038 8 7 -0.000554664 0.000411814 0.000496242 9 7 0.000055035 -0.000109168 0.000406337 10 7 0.000082490 -0.000084586 0.000602125 11 29 0.000165614 -0.000167680 -0.000985489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985489 RMS 0.000446696 Leave Link 716 at Wed Jul 2 10:21:05 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Wed Jul 2 10:21:05 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 522.9081201850 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= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:21:06 2008, MaxMem= 6291456 cpu: 0.2 (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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 712 NPtTot= 94430 NUsed= 99459 NTot= 99491 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:21:06 2008, MaxMem= 6291456 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 522.7706869338 hartrees. Leave Link 303 at Wed Jul 2 10:21:07 2008, MaxMem= 6291456 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. of initial guess= 0.7655 Leave Link 401 at Wed Jul 2 10:21:07 2008, MaxMem= 6291456 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99458 words used for storage of precomputed grid. IEnd= 163613 IEndB= 163613 NGot= 6291456 MDV= 6157594 LenX= 6157594 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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581834164481 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.581834164481 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.22D-04 MaxDP=5.05D-03 OVMax= 2.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.581894468023 Delta-E= -0.000060303542 Rises=F Damp=T DIIS: error= 5.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -643.581894468023 IErMin= 2 ErrMin= 5.32D-04 ErrMax= 5.32D-04 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 Coeff-Com: -0.153D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D+00 0.115D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=2.34D-03 DE=-6.03D-05 OVMax= 6.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.40D-05 CP: 1.00D+00 3.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582031376222 Delta-E= -0.000136908199 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.582031376222 IErMin= 3 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 9.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.887D-01 0.406D+00 0.683D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.885D-01 0.405D+00 0.683D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=7.36D-05 MaxDP=1.10D-03 DE=-1.37D-04 OVMax= 2.54D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.58D-05 CP: 1.00D+00 2.70D+00 9.25D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582036824201 Delta-E= -0.000005447979 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.582036824201 IErMin= 4 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.457D-01 0.322D-01 0.434D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.334D+00 0.666D+00 Coeff: 0.456D-01 0.322D-01 0.433D+00 0.489D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=7.81D-04 DE=-5.45D-06 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 2.74D+00 9.89D-01 7.75D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582042546009 Delta-E= -0.000005721808 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.582042546009 IErMin= 5 ErrMin= 9.55D-05 ErrMax= 9.55D-05 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-01-0.334D-01 0.214D+00 0.322D+00 0.444D+00 Coeff: 0.534D-01-0.334D-01 0.214D+00 0.322D+00 0.444D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.81D-04 DE=-5.72D-06 OVMax= 8.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 2.76D+00 9.92D-01 8.16D-01 9.58D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043043525 Delta-E= -0.000000497516 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.582043043525 IErMin= 6 ErrMin= 7.19D-05 ErrMax= 7.19D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-01-0.599D-01 0.126D-01 0.111D+00 0.411D+00 0.483D+00 Coeff: 0.416D-01-0.599D-01 0.126D-01 0.111D+00 0.411D+00 0.483D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=2.04D-04 DE=-4.98D-07 OVMax= 3.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 2.76D+00 1.01D+00 8.53D-01 1.09D+00 CP: 9.22D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043466824 Delta-E= -0.000000423299 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.582043466824 IErMin= 7 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.338D-01-0.773D-01-0.355D-01 0.693D-01 0.271D+00 Coeff-Com: 0.793D+00 Coeff: 0.135D-01-0.338D-01-0.773D-01-0.355D-01 0.693D-01 0.271D+00 Coeff: 0.793D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=1.50D-04 DE=-4.23D-07 OVMax= 4.52D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 2.76D+00 1.02D+00 8.90D-01 1.24D+00 CP: 1.26D+00 1.31D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043623787 Delta-E= -0.000000156962 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.582043623787 IErMin= 8 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02-0.118D-02-0.383D-01-0.375D-01-0.908D-01-0.404D-01 Coeff-Com: 0.391D+00 0.821D+00 Coeff: -0.317D-02-0.118D-02-0.383D-01-0.375D-01-0.908D-01-0.404D-01 Coeff: 0.391D+00 0.821D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=8.19D-05 DE=-1.57D-07 OVMax= 2.61D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 2.76D+00 1.02D+00 9.09D-01 1.31D+00 CP: 1.40D+00 1.67D+00 1.15D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043665678 Delta-E= -0.000000041892 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.582043665678 IErMin= 9 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-02 0.108D-01-0.572D-02-0.211D-01-0.112D+00-0.155D+00 Coeff-Com: 0.263D-01 0.769D+00 0.495D+00 Coeff: -0.752D-02 0.108D-01-0.572D-02-0.211D-01-0.112D+00-0.155D+00 Coeff: 0.263D-01 0.769D+00 0.495D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=6.15D-05 DE=-4.19D-08 OVMax= 1.45D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 2.76D+00 1.02D+00 9.19D-01 1.36D+00 CP: 1.51D+00 1.87D+00 1.39D+00 8.13D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043689822 Delta-E= -0.000000024144 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.582043689822 IErMin=10 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.334D-02 0.720D-02-0.878D-03-0.213D-01-0.474D-01 Coeff-Com: -0.779D-01 0.130D+00 0.199D+00 0.809D+00 Coeff: -0.131D-02 0.334D-02 0.720D-02-0.878D-03-0.213D-01-0.474D-01 Coeff: -0.779D-01 0.130D+00 0.199D+00 0.809D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=2.28D-05 DE=-2.41D-08 OVMax= 4.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 2.76D+00 1.02D+00 9.18D-01 1.37D+00 CP: 1.51D+00 1.90D+00 1.48D+00 1.03D+00 1.09D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043692745 Delta-E= -0.000000002923 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.582043692745 IErMin=11 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.135D-02 0.737D-02 0.645D-02 0.255D-01 0.241D-01 Coeff-Com: -0.695D-01-0.178D+00-0.365D-01 0.600D+00 0.620D+00 Coeff: 0.160D-02-0.135D-02 0.737D-02 0.645D-02 0.255D-01 0.241D-01 Coeff: -0.695D-01-0.178D+00-0.365D-01 0.600D+00 0.620D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=1.32D-05 DE=-2.92D-09 OVMax= 1.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 1.00D+00 2.76D+00 1.02D+00 9.18D-01 1.37D+00 CP: 1.52D+00 1.91D+00 1.51D+00 1.10D+00 1.36D+00 CP: 1.06D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043694111 Delta-E= -0.000000001366 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.582043694111 IErMin=12 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 7.07D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.138D-02 0.266D-02 0.429D-02 0.239D-01 0.319D-01 Coeff-Com: -0.213D-01-0.162D+00-0.859D-01 0.164D+00 0.413D+00 0.630D+00 Coeff: 0.110D-02-0.138D-02 0.266D-02 0.429D-02 0.239D-01 0.319D-01 Coeff: -0.213D-01-0.162D+00-0.859D-01 0.164D+00 0.413D+00 0.630D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=7.02D-06 DE=-1.37D-09 OVMax= 8.05D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 2.76D+00 1.02D+00 9.18D-01 1.36D+00 CP: 1.52D+00 1.91D+00 1.52D+00 1.14D+00 1.49D+00 CP: 1.20D+00 1.16D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043694433 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.582043694433 IErMin=13 ErrMin= 5.29D-07 ErrMax= 5.29D-07 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 7.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.213D-04-0.110D-02 0.160D-03 0.560D-02 0.112D-01 Coeff-Com: 0.125D-01-0.401D-01-0.408D-01-0.124D+00 0.519D-01 0.429D+00 Coeff-Com: 0.695D+00 Coeff: -0.175D-03 0.213D-04-0.110D-02 0.160D-03 0.560D-02 0.112D-01 Coeff: 0.125D-01-0.401D-01-0.408D-01-0.124D+00 0.519D-01 0.429D+00 Coeff: 0.695D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.98D-06 DE=-3.22D-10 OVMax= 7.68D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.53D-08 CP: 1.00D+00 2.76D+00 1.02D+00 9.17D-01 1.36D+00 CP: 1.51D+00 1.91D+00 1.52D+00 1.17D+00 1.55D+00 CP: 1.33D+00 1.32D+00 9.13D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043694537 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.582043694537 IErMin=14 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03 0.167D-03-0.106D-02-0.359D-03 0.493D-03 0.331D-02 Coeff-Com: 0.113D-01-0.539D-02-0.157D-01-0.105D+00-0.193D-01 0.201D+00 Coeff-Com: 0.449D+00 0.482D+00 Coeff: -0.232D-03 0.167D-03-0.106D-02-0.359D-03 0.493D-03 0.331D-02 Coeff: 0.113D-01-0.539D-02-0.157D-01-0.105D+00-0.193D-01 0.201D+00 Coeff: 0.449D+00 0.482D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=1.28D-06 DE=-1.04D-10 OVMax= 1.92D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 2.76D+00 1.02D+00 9.17D-01 1.36D+00 CP: 1.51D+00 1.91D+00 1.53D+00 1.18D+00 1.55D+00 CP: 1.37D+00 1.34D+00 9.78D-01 9.53D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043694544 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.582043694544 IErMin=15 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-04 0.182D-04-0.359D-03-0.169D-03-0.111D-02-0.870D-03 Coeff-Com: 0.380D-02 0.644D-02 0.222D-03-0.334D-01-0.239D-01 0.128D-01 Coeff-Com: 0.913D-01 0.326D+00 0.619D+00 Coeff: -0.405D-04 0.182D-04-0.359D-03-0.169D-03-0.111D-02-0.870D-03 Coeff: 0.380D-02 0.644D-02 0.222D-03-0.334D-01-0.239D-01 0.128D-01 Coeff: 0.913D-01 0.326D+00 0.619D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=5.64D-07 DE=-7.73D-12 OVMax= 1.75D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 2.76D+00 1.02D+00 9.17D-01 1.36D+00 CP: 1.51D+00 1.91D+00 1.53D+00 1.18D+00 1.56D+00 CP: 1.37D+00 1.37D+00 9.98D-01 1.05D+00 9.14D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043694551 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.582043694551 IErMin=16 ErrMin= 6.25D-08 ErrMax= 6.25D-08 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.651D-04 0.118D-03 0.135D-04-0.962D-03-0.188D-02 Coeff-Com: -0.135D-02 0.597D-02 0.523D-02 0.135D-01-0.799D-02-0.553D-01 Coeff-Com: -0.863D-01 0.562D-01 0.409D+00 0.664D+00 Coeff: 0.663D-04-0.651D-04 0.118D-03 0.135D-04-0.962D-03-0.188D-02 Coeff: -0.135D-02 0.597D-02 0.523D-02 0.135D-01-0.799D-02-0.553D-01 Coeff: -0.863D-01 0.562D-01 0.409D+00 0.664D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.38D-07 DE=-6.37D-12 OVMax= 7.69D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 8.85D-09 CP: 1.00D+00 2.76D+00 1.02D+00 9.17D-01 1.37D+00 CP: 1.51D+00 1.91D+00 1.53D+00 1.18D+00 1.56D+00 CP: 1.37D+00 1.38D+00 1.02D+00 1.13D+00 1.07D+00 CP: 9.02D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.582043694550 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -643.582043694551 IErMin=17 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.263D-04 0.833D-04 0.290D-04-0.175D-03-0.454D-03 Coeff-Com: -0.939D-03 0.128D-02 0.159D-02 0.852D-02 0.453D-03-0.210D-01 Coeff-Com: -0.426D-01-0.221D-01 0.620D-01 0.208D+00 0.805D+00 Coeff: 0.287D-04-0.263D-04 0.833D-04 0.290D-04-0.175D-03-0.454D-03 Coeff: -0.939D-03 0.128D-02 0.159D-02 0.852D-02 0.453D-03-0.210D-01 Coeff: -0.426D-01-0.221D-01 0.620D-01 0.208D+00 0.805D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=1.21D-07 DE= 4.55D-13 OVMax= 4.97D-07 SCF Done: E(UB+HF-LYP) = -643.582043695 A.U. after 17 cycles Convg = 0.6220D-08 -V/T = 2.1241 S**2 = 0.7663 KE= 5.725379830355D+02 PE=-2.566654323622D+03 EE= 8.277636099579D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7663, after 0.7502 Leave Link 502 at Wed Jul 2 10:21:31 2008, MaxMem= 6291456 cpu: 143.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.10530541D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45944052D-01 **** Warning!!: The largest beta MO coefficient is 0.10527159D+02 Leave Link 801 at Wed Jul 2 10:21:31 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1659 LenP2D= 9021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:21:32 2008, MaxMem= 6291456 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:21:33 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:22:04 2008, MaxMem= 6291456 cpu: 87.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 2 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1 vectors were produced by pass 17. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.263126D+03 2 -0.196897D+03 0.251912D+03 3 0.280949D+02 0.510710D+01 0.116677D+03 Isotropic polarizability for W= 0.000000 210.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:22:38 2008, MaxMem= 6291456 cpu: 188.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42370 -14.38080 -14.37996 -14.37553 -10.32466 Alpha occ. eigenvalues -- -10.30281 -10.30008 -10.27280 -10.26571 -10.26139 Alpha occ. eigenvalues -- -4.37320 -2.88452 -2.87990 -2.87927 -0.99338 Alpha occ. eigenvalues -- -0.95346 -0.94632 -0.93852 -0.88098 -0.78142 Alpha occ. eigenvalues -- -0.65822 -0.58426 -0.57415 -0.52483 -0.46951 Alpha occ. eigenvalues -- -0.42549 -0.42428 -0.38809 -0.38287 -0.38205 Alpha occ. eigenvalues -- -0.37560 -0.36861 -0.36537 -0.36123 -0.35375 Alpha occ. eigenvalues -- -0.35365 -0.35235 -0.35180 -0.34554 -0.33627 Alpha occ. eigenvalues -- -0.30109 -0.20727 Alpha virt. eigenvalues -- -0.16133 -0.07698 -0.04783 -0.02784 -0.02361 Alpha virt. eigenvalues -- -0.01774 -0.00508 0.00461 0.01581 0.04553 Alpha virt. eigenvalues -- 0.05576 0.06627 0.07164 0.08160 0.12448 Alpha virt. eigenvalues -- 0.12917 0.14605 0.15696 0.20245 0.23691 Alpha virt. eigenvalues -- 0.25632 0.26424 0.27584 0.28198 0.30780 Alpha virt. eigenvalues -- 0.30924 0.31882 0.33360 0.36418 0.37379 Alpha virt. eigenvalues -- 0.38749 0.40655 0.42172 0.42915 0.43326 Alpha virt. eigenvalues -- 0.45811 0.48940 0.50065 0.51564 0.52745 Alpha virt. eigenvalues -- 0.53741 0.57257 0.59861 0.61345 0.61975 Alpha virt. eigenvalues -- 0.65535 0.67006 0.69033 0.69847 0.72093 Alpha virt. eigenvalues -- 0.73236 0.73927 0.76088 0.85744 0.90419 Alpha virt. eigenvalues -- 0.91782 0.92331 0.93263 0.94714 1.01331 Alpha virt. eigenvalues -- 1.22184 1.25894 1.29345 1.34828 1.42151 Alpha virt. eigenvalues -- 1.44826 1.49136 1.54736 1.64571 2.72662 Beta occ. eigenvalues -- -14.42162 -14.37986 -14.37597 -14.37124 -10.32355 Beta occ. eigenvalues -- -10.29929 -10.29617 -10.27311 -10.26744 -10.26325 Beta occ. eigenvalues -- -4.37312 -2.88477 -2.87990 -2.87919 -0.98990 Beta occ. eigenvalues -- -0.94975 -0.94242 -0.93243 -0.87284 -0.77168 Beta occ. eigenvalues -- -0.65562 -0.58105 -0.57200 -0.52180 -0.45626 Beta occ. eigenvalues -- -0.42303 -0.40926 -0.38212 -0.38050 -0.37678 Beta occ. eigenvalues -- -0.37124 -0.36608 -0.35879 -0.35324 -0.35301 Beta occ. eigenvalues -- -0.35292 -0.35016 -0.34959 -0.34378 -0.33522 Beta occ. eigenvalues -- -0.28072 Beta virt. eigenvalues -- -0.15717 -0.13529 -0.07418 -0.04351 -0.02588 Beta virt. eigenvalues -- -0.02060 -0.01025 -0.00327 0.00576 0.02787 Beta virt. eigenvalues -- 0.04597 0.06035 0.07073 0.07462 0.08580 Beta virt. eigenvalues -- 0.12566 0.13390 0.15674 0.16995 0.20391 Beta virt. eigenvalues -- 0.23858 0.25825 0.26640 0.27828 0.28520 Beta virt. eigenvalues -- 0.30784 0.30923 0.31857 0.33615 0.36449 Beta virt. eigenvalues -- 0.37546 0.38926 0.40758 0.42348 0.43225 Beta virt. eigenvalues -- 0.43854 0.46321 0.49106 0.50178 0.51737 Beta virt. eigenvalues -- 0.52898 0.54766 0.57965 0.60036 0.61600 Beta virt. eigenvalues -- 0.62660 0.66285 0.67237 0.69845 0.70055 Beta virt. eigenvalues -- 0.72339 0.73550 0.74358 0.76240 0.86046 Beta virt. eigenvalues -- 0.90606 0.92160 0.92672 0.93600 0.94974 Beta virt. eigenvalues -- 1.01690 1.22688 1.25905 1.29268 1.35011 Beta virt. eigenvalues -- 1.42990 1.45230 1.49525 1.55164 1.64981 Beta virt. eigenvalues -- 2.72970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006583 0.426759 -0.024436 -0.033750 0.336962 0.111570 2 C 0.426759 5.077605 0.143397 0.131169 -0.018964 -0.026250 3 C -0.024436 0.143397 5.291511 -0.031229 -0.005403 -0.023138 4 C -0.033750 0.131169 -0.031229 5.343327 -0.025245 -0.007736 5 C 0.336962 -0.018964 -0.005403 -0.025245 5.125354 -0.040955 6 C 0.111570 -0.026250 -0.023138 -0.007736 -0.040955 5.332836 7 N 0.026767 -0.006759 0.000055 0.000013 -0.004113 0.880408 8 N 0.007576 -0.005224 0.000132 0.000039 0.607635 -0.003099 9 N -0.007848 0.027845 0.864456 -0.002721 -0.000115 0.000410 10 N -0.009192 0.029692 -0.002807 0.852364 0.001198 0.000037 11 Cu -0.007372 0.001288 -0.000736 -0.001252 -0.043673 -0.000949 7 8 9 10 11 1 C 0.026767 0.007576 -0.007848 -0.009192 -0.007372 2 C -0.006759 -0.005224 0.027845 0.029692 0.001288 3 C 0.000055 0.000132 0.864456 -0.002807 -0.000736 4 C 0.000013 0.000039 -0.002721 0.852364 -0.001252 5 C -0.004113 0.607635 -0.000115 0.001198 -0.043673 6 C 0.880408 -0.003099 0.000410 0.000037 -0.000949 7 N 6.119104 -0.000109 -0.000173 0.000001 0.000612 8 N -0.000109 6.393360 0.000000 -0.000442 0.275070 9 N -0.000173 0.000000 6.118584 -0.000066 0.000031 10 N 0.000001 -0.000442 -0.000066 6.132003 0.004246 11 Cu 0.000612 0.275070 0.000031 0.004246 18.267777 Mulliken atomic charges: 1 1 C 0.166381 2 C 0.219441 3 C -0.211803 4 C -0.224979 5 C 0.067320 6 C -0.223135 7 N -0.015806 8 N -0.274939 9 N -0.000402 10 N -0.007034 11 Cu 0.504957 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166381 2 C 0.219441 3 C -0.211803 4 C -0.224979 5 C 0.067320 6 C -0.223135 7 N -0.015806 8 N -0.274939 9 N -0.000402 10 N -0.007034 11 Cu 0.504957 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.136505 -0.147801 0.002519 0.001770 0.057561 0.006922 2 C -0.147801 0.650107 -0.007996 -0.005396 -0.019154 0.002326 3 C 0.002519 -0.007996 -0.129863 -0.000578 0.000483 0.001167 4 C 0.001770 -0.005396 -0.000578 -0.121434 0.002112 0.000181 5 C 0.057561 -0.019154 0.000483 0.002112 0.080150 -0.004417 6 C 0.006922 0.002326 0.001167 0.000181 -0.004417 -0.026411 7 N -0.003935 0.001513 -0.000145 -0.000009 -0.000468 -0.003242 8 N -0.006328 0.003008 -0.000016 -0.000132 -0.057955 0.000183 9 N 0.001872 -0.011581 -0.004489 0.000338 0.000037 -0.000162 10 N 0.001944 -0.011300 0.000324 -0.005489 0.000535 -0.000008 11 Cu -0.003099 0.000968 -0.000015 -0.000242 -0.000143 -0.000016 7 8 9 10 11 1 C -0.003935 -0.006328 0.001872 0.001944 -0.003099 2 C 0.001513 0.003008 -0.011581 -0.011300 0.000968 3 C -0.000145 -0.000016 -0.004489 0.000324 -0.000015 4 C -0.000009 -0.000132 0.000338 -0.005489 -0.000242 5 C -0.000468 -0.057955 0.000037 0.000535 -0.000143 6 C -0.003242 0.000183 -0.000162 -0.000008 -0.000016 7 N 0.052423 0.000035 -0.000058 0.000000 0.000061 8 N 0.000035 0.153961 0.000000 -0.000179 0.004625 9 N -0.000058 0.000000 0.229042 0.000033 -0.000002 10 N 0.000000 -0.000179 0.000033 0.214264 -0.000265 11 Cu 0.000061 0.004625 -0.000002 -0.000265 0.169460 Mulliken atomic spin densities: 1 1 C 0.047929 2 C 0.454695 3 C -0.138609 4 C -0.128880 5 C 0.058740 6 C -0.023475 7 N 0.046176 8 N 0.097202 9 N 0.215030 10 N 0.199859 11 Cu 0.171332 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.447897 2 C -0.150880 3 C 0.359933 4 C -0.103149 5 C -0.258003 6 C 0.318235 7 N -0.375749 8 N 0.078231 9 N -0.424179 10 N -0.133757 11 Cu 0.241418 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447897 2 C -0.150880 3 C 0.359933 4 C -0.103149 5 C -0.258003 6 C 0.318235 7 N -0.375749 8 N 0.078231 9 N -0.424179 10 N -0.133757 11 Cu 0.241418 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2999.4579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.5762 Y= -7.7923 Z= 0.8853 Tot= 11.6213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3157 YY= -54.6092 ZZ= -85.9955 XY= -18.7016 XZ= -2.0234 YZ= -8.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6578 YY= 8.3642 ZZ= -23.0220 XY= -18.7016 XZ= -2.0234 YZ= -8.0967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.3745 YYY= -59.2521 ZZZ= -113.1019 XYY= 28.2569 XXY= -114.9453 XXZ= -19.6698 XZZ= -70.7551 YZZ= -9.6212 YYZ= -24.6160 XYZ= -16.8076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1218.4329 YYYY= -838.6932 ZZZZ= -1181.8825 XXXY= 106.9712 XXXZ= -76.1338 YYYX= 310.0241 YYYZ= -154.1074 ZZZX= -281.1660 ZZZY= -148.7497 XXYY= -184.0207 XXZZ= -481.7122 YYZZ= -316.6324 XXYZ= -130.7631 YYXZ= 2.2991 ZZXY= 132.3984 N-N= 5.227706869338D+02 E-N=-2.566654327421D+03 KE= 5.725379830355D+02 Exact polarizability: 263.126-196.897 251.912 28.095 5.107 116.677 Approx polarizability: 463.415-346.372 400.652 63.929 3.548 188.390 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00549 -6.16787 -2.20085 -2.05738 2 C(13) 0.06432 72.31038 25.80214 24.12015 3 C(13) -0.03672 -41.27881 -14.72931 -13.76913 4 C(13) -0.03500 -39.34569 -14.03952 -13.12431 5 C(13) 0.00698 7.85222 2.80187 2.61922 6 C(13) -0.00692 -7.77554 -2.77450 -2.59364 7 N(14) 0.00758 2.44753 0.87334 0.81641 8 N(14) 0.07254 23.43641 8.36269 7.81755 9 N(14) 0.03429 11.07851 3.95309 3.69539 10 N(14) 0.03206 10.35844 3.69615 3.45520 11 Cu(63) 0.00002 0.02492 0.00889 0.00831 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.024771 0.056382 -0.031611 2 Atom -0.043510 0.222824 -0.179314 3 Atom 0.039749 -0.026238 -0.013510 4 Atom -0.000077 -0.048419 0.048496 5 Atom 0.011720 0.027968 -0.039688 6 Atom -0.000601 -0.011850 0.012451 7 Atom -0.016337 0.050266 -0.033929 8 Atom 0.091247 -0.024073 -0.067174 9 Atom -0.057418 0.169948 -0.112531 10 Atom -0.026515 0.178332 -0.151817 11 Atom 0.060566 -0.057322 -0.003243 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.050506 -0.024570 -0.039925 2 Atom 0.322987 -0.134203 -0.200455 3 Atom -0.074164 0.016071 0.017127 4 Atom -0.028856 0.050929 0.018008 5 Atom 0.056715 -0.036329 -0.041843 6 Atom -0.005212 0.010679 0.004958 7 Atom 0.055898 -0.026028 -0.040234 8 Atom 0.147878 -0.083905 -0.048056 9 Atom 0.281507 -0.103304 -0.147222 10 Atom 0.230423 -0.126576 -0.138423 11 Atom -0.005653 -0.004903 0.027004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0533 -7.158 -2.554 -2.388 0.7536 -0.1112 0.6478 1 C(13) Bbb -0.0441 -5.920 -2.112 -1.975 -0.5083 0.5263 0.6816 Bcc 0.0975 13.078 4.666 4.362 0.4167 0.8430 -0.3401 Baa -0.2623 -35.197 -12.559 -11.740 0.1873 0.2660 0.9456 2 C(13) Bbb -0.2597 -34.850 -12.435 -11.625 0.8296 -0.5583 -0.0073 Bcc 0.5220 70.047 24.994 23.365 0.5260 0.7858 -0.3253 Baa -0.0822 -11.031 -3.936 -3.680 0.5227 0.7904 -0.3193 3 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 0.1389 0.2906 0.9467 Bcc 0.0881 11.822 4.219 3.944 0.8411 -0.5392 0.0421 Baa -0.0753 -10.102 -3.605 -3.370 0.5246 0.7848 -0.3300 4 C(13) Bbb -0.0054 -0.718 -0.256 -0.240 0.6630 -0.6198 -0.4198 Bcc 0.0806 10.820 3.861 3.609 0.5340 -0.0014 0.8455 Baa -0.0618 -8.292 -2.959 -2.766 0.2438 0.2789 0.9288 5 C(13) Bbb -0.0374 -5.025 -1.793 -1.676 0.7551 -0.6556 -0.0014 Bcc 0.0992 13.317 4.752 4.442 0.6085 0.7017 -0.3705 Baa -0.0167 -2.245 -0.801 -0.749 0.4733 0.8234 -0.3131 6 C(13) Bbb -0.0018 -0.244 -0.087 -0.081 0.7431 -0.5641 -0.3601 Bcc 0.0186 2.489 0.888 0.830 0.4731 0.0622 0.8788 Baa -0.0526 -2.029 -0.724 -0.677 0.5770 0.0059 0.8167 7 N(14) Bbb -0.0466 -1.798 -0.642 -0.600 0.6677 -0.5794 -0.4675 Bcc 0.0992 3.827 1.366 1.277 0.4704 0.8150 -0.3382 Baa -0.1270 -4.900 -1.748 -1.634 -0.6061 0.7580 -0.2411 8 N(14) Bbb -0.0972 -3.748 -1.337 -1.250 0.1104 0.3803 0.9182 Bcc 0.2242 8.647 3.086 2.884 0.7877 0.5300 -0.3142 Baa -0.2475 -9.544 -3.406 -3.184 0.8349 -0.5488 0.0404 9 N(14) Bbb -0.1731 -6.675 -2.382 -2.226 0.1437 0.2883 0.9467 Bcc 0.4205 16.219 5.787 5.410 0.5312 0.7846 -0.3196 Baa -0.2305 -8.890 -3.172 -2.965 0.5479 -0.0257 0.8362 10 N(14) Bbb -0.1608 -6.202 -2.213 -2.069 0.6471 -0.6205 -0.4430 Bcc 0.3913 15.092 5.385 5.034 0.5302 0.7838 -0.3233 Baa -0.0686 -9.710 -3.465 -3.239 0.0260 0.9246 -0.3801 11 Cu(63) Bbb 0.0071 1.005 0.359 0.335 0.1238 0.3744 0.9190 Bcc 0.0615 8.706 3.106 2.904 0.9920 -0.0710 -0.1048 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:22:39 2008, MaxMem= 6291456 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 3.37412850D+00-3.06570811D+00 3.48286168D-01 Polarizability= 2.63126080D+02-1.96897153D+02 2.51911568D+02 2.80948965D+01 5.10709750D+00 1.16676527D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425692 -0.000545851 -0.000524658 2 6 -0.000488866 0.000628619 0.001099621 3 6 0.000253414 -0.000300603 -0.000151391 4 6 0.000231381 -0.000016359 0.000249906 5 6 -0.000893629 0.000337307 0.000026632 6 6 0.000502598 0.000117150 0.000653425 7 7 -0.000226032 -0.000097151 -0.000786234 8 7 0.000625830 -0.000377077 -0.000594986 9 7 -0.000186126 0.000117945 -0.000370069 10 7 -0.000136500 -0.000024940 -0.000591134 11 29 -0.000107762 0.000160960 0.000988887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099621 RMS 0.000480972 Leave Link 716 at Wed Jul 2 10:22:39 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 2 EMax= 9.36D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 3.26D-01 Max difference between analytic and numerical Polarizability IMax= 3 EMax= 1.24D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 2 EMax= 3.09D+01 Final packed hyperpolarizability: K= 1 block: 1 1 0.149397D+05 K= 2 block: 1 2 1 -0.134286D+05 2 0.135921D+05 -0.156211D+05 K= 3 block: 1 2 3 1 0.928701D+03 2 -0.890624D+03 0.102224D+04 3 0.902469D+03 -0.852754D+03 0.564357D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 23 EMax= 8.19D-01 Leave Link 106 at Wed Jul 2 10:22:39 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.31944028D+00-3.07381926D+00 1.26847309D-01 Polarizability= 2.64700075D+02-1.98417053D+02 2.53677991D+02 2.97788772D+01 3.49240687D+00 1.17692019D+02 HyperPolar = 1.49397096D+04-1.34285693D+04 1.35921393D+04 -1.56211073D+04 9.28701331D+02-8.90624000D+02 1.02223502D+03 9.02469416D+02-8.52754291D+02 5.64356668D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.3389 -0.0003 -0.0002 0.0006 5.6801 7.5767 Low frequencies --- 40.3129 45.7482 83.1483 Diagonal vibrational polarizability: 85.5140158 36.7175411 31.6993522 Diagonal vibrational hyperpolarizability: 4472.4346781 -1244.2323283 229.4380519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 40.1296 45.6974 83.0993 Red. masses -- 16.6779 15.2804 15.8067 Frc consts -- 0.0158 0.0188 0.0643 IR Inten -- 1.3807 2.0867 9.7025 Raman Activ -- 43.8414 30.0256 232.0569 Depolar (P) -- 0.5985 0.4725 0.3752 Depolar (U) -- 0.7488 0.6418 0.5457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.17 0.09 0.09 -0.12 -0.18 -0.11 0.01 2 6 0.04 -0.10 -0.09 0.07 -0.02 -0.05 -0.10 -0.03 0.00 3 6 0.13 0.05 0.03 -0.09 -0.26 0.12 -0.09 0.00 0.01 4 6 0.09 -0.32 -0.13 0.21 0.07 -0.13 -0.01 0.09 -0.07 5 6 -0.09 -0.08 -0.24 0.10 0.10 -0.14 -0.29 -0.30 0.08 6 6 -0.18 0.02 -0.12 0.09 0.15 -0.12 -0.08 0.16 -0.06 7 7 -0.28 0.09 -0.07 0.10 0.23 -0.13 0.00 0.51 -0.13 8 7 -0.08 -0.04 -0.19 0.09 0.08 -0.08 -0.34 -0.38 0.16 9 7 0.22 0.20 0.13 -0.25 -0.50 0.28 -0.08 0.01 0.04 10 7 0.16 -0.55 -0.17 0.34 0.16 -0.22 0.10 0.24 -0.13 11 29 0.01 0.16 0.21 -0.15 -0.02 0.12 0.22 -0.05 0.02 4 5 6 A A A Frequencies -- 109.4518 135.2874 161.8854 Red. masses -- 13.8721 13.9110 14.1316 Frc consts -- 0.0979 0.1500 0.2182 IR Inten -- 0.3945 1.6808 15.9515 Raman Activ -- 7.2808 13.6507 260.8339 Depolar (P) -- 0.6601 0.1599 0.3617 Depolar (U) -- 0.7952 0.2757 0.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.01 -0.08 0.03 0.17 0.16 0.34 -0.17 2 6 -0.13 0.02 -0.02 -0.10 0.05 0.15 0.10 0.38 -0.22 3 6 -0.08 0.11 0.14 -0.10 0.03 -0.02 -0.05 0.18 -0.08 4 6 -0.03 0.00 -0.07 0.06 -0.03 0.05 -0.02 0.13 -0.15 5 6 -0.13 -0.01 0.12 -0.08 0.05 0.24 0.06 0.17 0.04 6 6 0.09 -0.12 -0.12 0.01 0.02 0.12 0.04 0.12 -0.09 7 7 0.48 -0.38 -0.34 0.10 0.01 0.07 -0.27 -0.15 0.12 8 7 -0.13 0.00 0.15 -0.05 0.11 0.29 -0.09 -0.07 0.32 9 7 -0.01 0.25 0.46 -0.13 -0.06 -0.50 -0.25 -0.10 0.21 10 7 0.11 -0.05 -0.16 0.50 -0.35 -0.25 -0.12 -0.32 -0.10 11 29 -0.02 0.04 -0.04 -0.04 0.04 -0.05 0.11 -0.11 0.00 7 8 9 A A A Frequencies -- 181.0546 246.8371 285.0454 Red. masses -- 13.6391 14.4071 12.7951 Frc consts -- 0.2634 0.5172 0.6125 IR Inten -- 11.6593 10.2433 4.1128 Raman Activ -- 16.9250 99.3782 353.8447 Depolar (P) -- 0.6997 0.3688 0.2933 Depolar (U) -- 0.8233 0.5388 0.4536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.20 -0.09 -0.04 -0.04 -0.15 0.05 0.35 -0.17 2 6 -0.16 -0.27 -0.10 0.32 0.02 -0.04 -0.13 -0.24 0.18 3 6 -0.06 -0.13 -0.07 0.33 -0.03 0.06 -0.10 -0.19 0.23 4 6 -0.10 -0.12 -0.14 0.31 -0.07 -0.02 -0.05 -0.27 0.15 5 6 0.13 0.05 0.09 -0.20 -0.18 -0.01 0.03 0.28 -0.23 6 6 0.00 -0.11 -0.10 -0.10 0.02 -0.13 -0.02 0.35 -0.15 7 7 -0.25 0.20 0.03 -0.04 -0.08 -0.16 -0.10 -0.27 -0.07 8 7 0.29 0.37 0.49 -0.15 0.01 0.51 -0.18 -0.07 0.10 9 7 0.15 0.21 0.16 0.17 -0.30 -0.08 0.12 0.11 -0.17 10 7 0.00 0.13 -0.20 -0.12 0.06 0.27 0.13 0.21 0.05 11 29 0.00 -0.06 -0.03 -0.09 0.12 -0.06 0.05 -0.05 0.02 10 11 12 A A A Frequencies -- 343.6156 441.4645 461.7487 Red. masses -- 15.0202 12.3877 12.4096 Frc consts -- 1.0449 1.4224 1.5589 IR Inten -- 28.5631 6.6654 24.9668 Raman Activ -- 426.7275 57.3067 138.9652 Depolar (P) -- 0.2432 0.4736 0.3970 Depolar (U) -- 0.3912 0.6427 0.5684 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.08 -0.02 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 2 6 -0.03 -0.12 -0.07 -0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.04 -0.19 -0.19 0.31 0.49 -0.20 0.14 0.23 0.08 4 6 -0.18 -0.09 -0.01 -0.32 -0.45 0.20 -0.02 -0.28 -0.01 5 6 0.08 -0.17 0.22 -0.11 -0.18 0.05 0.29 0.52 -0.01 6 6 0.49 0.03 -0.05 0.06 0.19 -0.06 -0.07 -0.54 0.05 7 7 -0.08 -0.02 0.31 -0.04 -0.09 0.02 0.03 0.21 -0.06 8 7 -0.11 -0.45 0.06 0.09 0.14 -0.06 -0.18 -0.27 0.07 9 7 0.10 0.05 0.10 -0.16 -0.21 0.09 -0.06 -0.08 -0.02 10 7 0.03 0.05 -0.14 0.15 0.20 -0.08 0.00 0.10 -0.02 11 29 -0.11 0.17 -0.05 0.01 -0.02 0.01 -0.01 0.02 -0.01 13 14 15 A A A Frequencies -- 473.0407 533.1112 569.5600 Red. masses -- 12.3192 12.5251 12.1772 Frc consts -- 1.6242 2.0973 2.3274 IR Inten -- 3.0735 22.7860 6.2453 Raman Activ -- 22.0425 321.1715 284.6235 Depolar (P) -- 0.6109 0.3614 0.3576 Depolar (U) -- 0.7584 0.5309 0.5268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 0.00 -0.05 -0.10 0.26 0.28 -0.16 2 6 -0.07 0.04 0.00 0.02 0.04 0.14 0.19 0.33 -0.13 3 6 -0.07 0.16 0.51 -0.04 0.01 -0.06 -0.22 -0.15 0.24 4 6 0.28 -0.17 -0.20 -0.20 0.35 0.49 -0.19 -0.28 0.12 5 6 -0.09 -0.10 0.37 0.03 -0.05 -0.09 -0.09 -0.37 -0.12 6 6 0.37 -0.12 -0.32 0.18 -0.29 -0.41 -0.20 -0.30 0.17 7 7 -0.19 0.01 0.00 -0.25 0.05 -0.23 0.09 0.11 -0.03 8 7 0.06 0.09 -0.19 0.04 -0.02 0.02 0.14 0.04 0.05 9 7 -0.13 0.05 -0.17 -0.04 0.04 0.03 -0.04 0.14 -0.07 10 7 -0.10 0.06 0.05 0.27 -0.09 0.23 0.06 0.10 -0.04 11 29 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 573.5754 610.3272 656.7890 Red. masses -- 12.5191 12.4889 12.8014 Frc consts -- 2.4266 2.7410 3.2536 IR Inten -- 30.2838 1.8839 7.8261 Raman Activ -- 415.2484 19.3152 285.2478 Depolar (P) -- 0.3193 0.1716 0.3235 Depolar (U) -- 0.4841 0.2929 0.4889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.23 -0.04 0.02 -0.02 -0.02 -0.20 0.03 0.10 2 6 0.14 0.10 -0.06 0.02 -0.04 -0.04 0.07 0.12 -0.03 3 6 0.06 -0.33 -0.27 0.31 0.02 0.53 0.06 -0.13 -0.01 4 6 -0.08 -0.10 0.08 -0.50 0.34 0.00 -0.10 -0.03 -0.01 5 6 -0.17 0.20 0.62 0.04 0.01 0.08 -0.34 0.11 -0.40 6 6 -0.14 -0.08 -0.06 -0.07 0.05 0.01 0.48 -0.24 0.00 7 7 -0.06 0.03 -0.14 0.00 -0.01 -0.03 0.07 0.06 0.29 8 7 -0.15 0.16 -0.23 0.03 -0.03 -0.02 -0.31 0.31 0.01 9 7 0.26 -0.08 0.07 0.25 -0.21 -0.10 0.14 -0.07 0.01 10 7 0.05 0.03 0.00 -0.11 -0.07 -0.33 -0.03 0.01 -0.08 11 29 0.02 -0.03 0.01 0.00 0.00 0.00 0.03 -0.04 0.01 19 20 21 A A A Frequencies -- 663.3095 1002.2983 1211.9447 Red. masses -- 12.0942 12.4214 12.4422 Frc consts -- 3.1352 7.3522 10.7675 IR Inten -- 1.5240 7.1467 5.7838 Raman Activ -- 14.2012 99.5232 497.5390 Depolar (P) -- 0.7239 0.4085 0.3592 Depolar (U) -- 0.8399 0.5801 0.5285 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.48 -0.19 -0.09 0.27 0.48 0.40 -0.16 0.21 2 6 -0.30 -0.44 0.19 -0.15 0.30 0.47 0.58 -0.25 0.34 3 6 0.16 0.19 -0.10 0.06 -0.09 -0.12 -0.09 0.05 -0.02 4 6 0.13 0.21 -0.09 0.04 -0.10 -0.17 -0.06 0.01 -0.07 5 6 -0.19 -0.17 0.00 0.09 -0.13 -0.14 -0.08 0.07 0.01 6 6 -0.06 -0.28 0.11 0.01 -0.08 -0.16 -0.03 0.00 -0.05 7 7 0.06 0.08 0.03 -0.15 0.00 -0.21 -0.08 -0.01 -0.14 8 7 -0.04 0.12 -0.02 0.19 -0.11 0.05 -0.21 0.13 -0.02 9 7 -0.01 -0.08 0.03 0.16 -0.09 0.03 -0.22 0.15 -0.01 10 7 -0.05 -0.06 0.01 -0.14 0.02 -0.18 -0.12 0.00 -0.20 11 29 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 1320.6749 1412.7148 2155.7102 Red. masses -- 12.2803 12.0814 12.6287 Frc consts -- 12.6198 14.2061 34.5773 IR Inten -- 8.9294 745.8684 250.5935 Raman Activ -- 99.2015 12788.7940 41742.7300 Depolar (P) -- 0.1764 0.3350 0.2944 Depolar (U) -- 0.2999 0.5018 0.4549 Atom AN X Y Z X Y Z X Y Z 1 6 0.56 -0.17 0.44 -0.28 0.40 0.49 -0.13 0.07 -0.04 2 6 -0.39 0.10 -0.37 0.27 -0.39 -0.49 0.02 -0.01 0.02 3 6 0.04 0.00 0.07 -0.02 0.03 0.04 -0.19 0.12 -0.01 4 6 0.05 -0.03 0.02 -0.03 0.04 0.04 -0.02 0.00 -0.02 5 6 -0.07 0.03 -0.07 0.04 -0.05 -0.03 0.67 -0.38 0.04 6 6 -0.06 0.03 -0.02 0.03 -0.03 -0.03 0.06 0.01 0.10 7 7 -0.10 -0.02 -0.18 -0.05 0.00 -0.06 -0.04 0.00 -0.07 8 7 -0.21 0.13 -0.01 0.11 -0.07 0.03 -0.46 0.26 -0.03 9 7 0.10 -0.07 -0.01 -0.09 0.06 -0.02 0.14 -0.09 0.01 10 7 0.08 0.00 0.13 0.05 -0.01 0.05 0.01 0.00 0.02 11 29 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 2179.9043 2212.8621 2248.7721 Red. masses -- 12.6378 12.6440 12.6384 Frc consts -- 35.3832 36.4790 37.6558 IR Inten -- 23.5565 283.7363 94.0190 Raman Activ -- 7634.5199 441.5414 1570.5466 Depolar (P) -- 0.4267 0.1975 0.6458 Depolar (U) -- 0.5982 0.3298 0.7848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.05 0.02 -0.02 -0.05 -0.02 -0.12 2 6 -0.13 0.05 -0.09 -0.05 0.06 0.06 0.01 -0.02 -0.03 3 6 0.40 -0.26 0.02 0.50 -0.33 0.02 -0.11 0.07 -0.01 4 6 0.34 -0.01 0.53 -0.26 0.01 -0.41 0.08 0.00 0.13 5 6 0.15 -0.08 0.01 0.10 -0.06 0.00 -0.14 0.08 -0.01 6 6 -0.01 0.00 -0.01 0.11 0.01 0.19 0.40 0.04 0.66 7 7 0.00 0.00 0.01 -0.08 -0.01 -0.13 -0.28 -0.03 -0.46 8 7 -0.10 0.06 -0.01 -0.07 0.04 -0.01 0.10 -0.05 0.01 9 7 -0.28 0.18 -0.01 -0.35 0.23 -0.02 0.08 -0.05 0.00 10 7 -0.24 0.01 -0.37 0.19 -0.01 0.29 -0.06 0.00 -0.09 11 29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 29 and mass 62.92960 Molecular mass: 190.94190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1280.921984551.441725779.54474 X 0.76564 0.21631 0.60582 Y -0.64326 0.26338 0.71892 Z 0.00405 0.94013 -0.34079 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06762 0.01903 0.01499 Rotational constants (GHZ): 1.40894 0.39652 0.31226 Zero-point vibrational energy 121779.3 (Joules/Mol) 29.10595 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.74 65.75 119.56 157.48 194.65 (Kelvin) 232.92 260.50 355.14 410.12 494.39 635.17 664.35 680.60 767.03 819.47 825.25 878.12 944.97 954.35 1442.08 1743.72 1900.15 2032.58 3101.58 3136.39 3183.81 3235.48 Zero-point correction= 0.046383 (Hartree/Particle) Thermal correction to Energy= 0.057390 Thermal correction to Enthalpy= 0.058334 Thermal correction to Gibbs Free Energy= 0.006241 Sum of electronic and zero-point Energies= -643.535211 Sum of electronic and thermal Energies= -643.524205 Sum of electronic and thermal Enthalpies= -643.523261 Sum of electronic and thermal Free Energies= -643.575354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.012 35.600 109.639 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 41.646 Rotational 0.889 2.981 31.888 Vibrational 34.235 29.639 34.727 Vibration 1 0.594 1.981 5.253 Vibration 2 0.595 1.979 4.995 Vibration 3 0.600 1.961 3.816 Vibration 4 0.606 1.942 3.279 Vibration 5 0.613 1.918 2.869 Vibration 6 0.622 1.889 2.528 Vibration 7 0.630 1.865 2.318 Vibration 8 0.661 1.768 1.753 Vibration 9 0.683 1.701 1.503 Vibration 10 0.722 1.588 1.195 Vibration 11 0.801 1.380 0.822 Vibration 12 0.819 1.335 0.761 Vibration 13 0.830 1.310 0.729 Vibration 14 0.888 1.177 0.580 Vibration 15 0.926 1.097 0.505 Vibration 16 0.930 1.088 0.497 Vibration 17 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.134746D-02 -2.870484 -6.609533 Total V=0 0.291276D+19 18.464304 42.515631 Vib (Bot) 0.312644D-17 -17.504950 -40.306636 Vib (Bot) 1 0.515583D+01 0.712299 1.640129 Vib (Bot) 2 0.452554D+01 0.655671 1.509738 Vib (Bot) 3 0.247707D+01 0.393939 0.907077 Vib (Bot) 4 0.187147D+01 0.272183 0.626724 Vib (Bot) 5 0.150487D+01 0.177499 0.408707 Vib (Bot) 6 0.124809D+01 0.096246 0.221616 Vib (Bot) 7 0.110893D+01 0.044906 0.103399 Vib (Bot) 8 0.791869D+00 -0.101347 -0.233359 Vib (Bot) 9 0.672687D+00 -0.172187 -0.396474 Vib (Bot) 10 0.539147D+00 -0.268293 -0.617768 Vib (Bot) 11 0.391129D+00 -0.407680 -0.938718 Vib (Bot) 12 0.367823D+00 -0.434361 -1.000153 Vib (Bot) 13 0.355660D+00 -0.448965 -1.033781 Vib (Bot) 14 0.299122D+00 -0.524152 -1.206905 Vib (Bot) 15 0.270336D+00 -0.568097 -1.308091 Vib (Bot) 16 0.267378D+00 -0.572874 -1.319092 Vib (Bot) 17 0.242053D+00 -0.616089 -1.418598 Vib (V=0) 0.675831D+04 3.829838 8.818528 Vib (V=0) 1 0.568002D+01 0.754350 1.736955 Vib (V=0) 2 0.505308D+01 0.703556 1.619998 Vib (V=0) 3 0.302703D+01 0.481017 1.107582 Vib (V=0) 4 0.243711D+01 0.386875 0.890813 Vib (V=0) 5 0.208576D+01 0.319264 0.735133 Vib (V=0) 6 0.184452D+01 0.265883 0.612219 Vib (V=0) 7 0.171644D+01 0.234629 0.540254 Vib (V=0) 8 0.143651D+01 0.157310 0.362219 Vib (V=0) 9 0.133816D+01 0.126507 0.291294 Vib (V=0) 10 0.123531D+01 0.091776 0.211321 Vib (V=0) 11 0.113481D+01 0.054923 0.126464 Vib (V=0) 12 0.112072D+01 0.049497 0.113972 Vib (V=0) 13 0.111359D+01 0.046726 0.107590 Vib (V=0) 14 0.108264D+01 0.034486 0.079406 Vib (V=0) 15 0.106840D+01 0.028735 0.066164 Vib (V=0) 16 0.106700D+01 0.028165 0.064853 Vib (V=0) 17 0.105551D+01 0.023462 0.054023 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.103707D+09 8.015807 18.457078 Rotational 0.207792D+07 6.317629 14.546878 C6N4Cu1_1 IR Spectrum 2 22 2 1 1 1 1 2 21 1 4 3 2 0 66 655 5 44 4 3 2 2 11 11 4 18 5 1 2 1 0 65 177 3 76 4 4 8 4 86 30 844 9 30 6 3 1 2 2 37 040 3 32 1 4 5 7 12 59 360 X XX X X X X X XX XXX X XX X X X X XX XX XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X C6N4Cu1_1 Raman Spectrum 2 22 2 1 1 1 1 2 21 1 4 3 2 0 66 655 5 44 4 3 2 2 11 11 4 18 5 1 2 1 0 65 177 3 76 4 4 8 4 86 30 844 9 30 6 3 1 2 2 37 040 3 32 1 4 5 7 12 59 360 X XX X X X X X XX XXX X XX X X X X XX XX XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003684 -0.000056327 0.000011126 2 6 0.000032972 -0.000027978 0.000040582 3 6 0.000038022 -0.000038217 -0.000055300 4 6 0.000055568 0.000065357 0.000028597 5 6 -0.000081018 0.000016407 0.000060461 6 6 0.000016461 0.000145203 -0.000012153 7 7 -0.000030900 -0.000060268 0.000012530 8 7 0.000059950 -0.000000947 -0.000039202 9 7 -0.000067022 0.000005266 0.000016922 10 7 -0.000049554 -0.000055383 -0.000052138 11 29 0.000021836 0.000006888 -0.000011426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145203 RMS 0.000048159 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.508969D+00 2 -0.211650D+00 0.297810D+00 3 0.106791D+00 0.128426D+00 0.545876D+00 4 -0.878462D-01 0.491256D-01 0.433897D-01 0.482432D+00 5 0.450590D-01 -0.114011D+00 -0.950962D-01 -0.215509D+00 0.300720D+00 6 0.340004D-01 -0.913872D-01 -0.196059D+00 0.890865D-01 0.125463D+00 7 -0.230838D-01 0.243026D-01 0.151598D-01 -0.227367D+00 0.115395D+00 8 0.285707D-01 -0.185360D-01 -0.990430D-02 0.113748D+00 -0.127634D+00 9 0.224312D-01 -0.143817D-01 0.598698D-02 -0.126411D-01 -0.202260D-02 10 0.109038D-01 -0.692412D-02 -0.720789D-02 -0.127412D+00 0.837618D-02 11 -0.109803D-01 0.372675D-02 -0.168002D-01 0.109520D-01 -0.615031D-01 12 -0.127083D-01 -0.119564D-01 -0.475215D-01 -0.971377D-01 -0.119733D-01 13 -0.248010D+00 0.122983D+00 -0.241957D-01 -0.279613D-01 0.316754D-01 14 0.126663D+00 -0.127727D+00 0.231289D-02 0.302828D-01 -0.227381D-01 15 -0.182693D-01 -0.135299D-02 -0.753843D-01 0.252210D-01 -0.166798D-01 16 -0.131000D+00 0.340342D-03 -0.109938D+00 0.101775D-01 -0.583490D-02 17 0.339008D-02 -0.626197D-01 -0.171427D-01 -0.103281D-01 0.343921D-02 18 -0.106752D+00 -0.195604D-01 -0.248984D+00 -0.143588D-01 -0.109978D-01 19 0.494463D-02 -0.163195D-02 -0.190659D-01 -0.329648D-02 0.483725D-02 20 -0.203541D-02 0.165494D-01 -0.345478D-03 0.157673D-02 0.205933D-03 21 -0.190898D-01 0.136110D-04 -0.126401D-01 -0.223396D-02 0.554895D-02 22 -0.464850D-01 0.305983D-01 0.144188D-02 0.855142D-02 -0.111301D-01 23 0.332600D-01 -0.990944D-02 -0.438761D-02 -0.645977D-02 0.127509D-01 24 -0.501860D-02 0.660122D-02 0.197839D-01 -0.131338D-03 -0.127345D-02 25 0.617238D-02 -0.746919D-02 -0.997307D-02 -0.246572D-01 0.251670D-01 26 -0.435243D-02 0.601515D-02 0.559844D-02 0.250767D-01 -0.152605D-02 27 -0.175537D-02 -0.124301D-03 -0.207549D-02 -0.231252D-02 0.316503D-02 28 -0.383220D-02 0.562380D-02 0.673074D-02 -0.442556D-03 -0.138275D-02 29 0.240110D-02 -0.441687D-03 -0.183023D-03 -0.172790D-02 0.164899D-01 30 -0.321076D-02 0.601257D-02 0.119995D-01 -0.271951D-01 0.239970D-02 31 0.926736D-02 -0.529885D-02 -0.313247D-02 -0.217805D-02 0.334646D-02 32 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20 0.103594D-02 0.174410D-03 -0.269893D-03 -0.169620D-03 -0.395030D-03 21 0.100742D-01 0.140516D-02 -0.113423D-02 -0.474383D-03 -0.136016D-02 22 -0.151745D-01 -0.374750D-02 0.321910D-02 0.525659D-03 -0.687192D-04 23 0.133545D-01 0.523905D-02 -0.277124D-02 0.749316D-04 -0.267553D-02 24 -0.628177D-02 -0.114213D-02 0.194996D-02 0.315581D-03 0.104477D-02 25 -0.245131D-02 -0.742346D+00 0.460042D+00 -0.323567D-01 0.773425D-02 26 0.310693D-02 0.459264D+00 -0.333954D+00 0.214861D-01 -0.326896D-02 27 0.180530D-01 -0.339273D-01 0.225286D-01 -0.358847D-01 0.206625D-02 28 -0.266528D-01 0.858247D-02 -0.407800D-02 0.125123D-02 -0.332427D+00 29 0.242016D-02 -0.327660D-03 0.116973D-02 -0.180505D-02 0.104084D-01 30 -0.235047D-01 0.102398D-01 -0.777723D-02 -0.637910D-03 -0.457877D+00 31 0.465024D-02 0.143896D-02 -0.112285D-02 0.129650D-03 -0.848241D-03 32 -0.895412D-02 -0.329008D-02 0.197508D-02 -0.169500D-03 0.236813D-02 33 0.321618D-02 0.942472D-03 -0.111056D-02 0.189647D-03 -0.594604D-03 11 12 13 14 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-0.168849D-02 0.820215D-03 -0.360193D-03 0.526144D-03 0.554942D-03 28 0.954231D-02 -0.460497D+00 0.875272D-04 -0.840499D-03 -0.284526D-03 29 -0.356476D-01 0.171900D-01 0.711436D-04 -0.361961D-03 0.173018D-03 30 0.158268D-01 -0.743717D+00 0.165590D-02 -0.146718D-02 -0.702041D-03 31 0.120000D-03 -0.134679D-02 -0.178174D-01 0.145972D-01 -0.329360D-02 32 -0.252979D-03 0.332182D-02 0.123244D-01 -0.103361D-01 0.305674D-02 33 0.449070D-04 -0.779758D-03 -0.284152D-02 0.227472D-02 0.326636D-03 16 17 18 19 20 16 0.461396D+00 17 0.260978D-01 0.967864D-01 18 0.601923D+00 0.758646D-01 0.110778D+01 19 -0.311557D+00 -0.328939D-01 -0.464006D+00 0.304656D+00 20 -0.318929D-01 -0.393540D-01 -0.504028D-01 0.326522D-01 0.222902D-01 21 -0.462048D+00 -0.518856D-01 -0.810369D+00 0.478068D+00 0.513083D-01 22 0.970286D-02 0.127793D-02 0.144023D-01 -0.392488D-02 -0.658693D-03 23 -0.103266D-02 -0.707586D-03 -0.534099D-02 0.675697D-03 -0.354899D-04 24 -0.424567D-03 -0.431070D-02 0.192304D-02 0.383618D-03 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0.571616D-04 0.360960D-01 28 0.105190D-02 0.106069D-02 0.147289D-02 0.706224D-05 -0.330517D-02 29 -0.153159D-03 -0.230918D-03 -0.819697D-04 -0.415179D-03 -0.818462D-04 30 0.137109D-02 0.306954D-03 0.183535D-02 -0.257086D-03 -0.468034D-02 31 0.403803D-03 -0.297377D-01 0.395659D-01 -0.141280D-01 -0.794709D-03 32 0.530923D-03 0.471884D-01 -0.693999D-01 0.206204D-01 0.173754D-02 33 -0.262142D-03 -0.172670D-01 0.220955D-01 -0.128248D-01 -0.599352D-03 26 27 28 29 30 26 0.330778D+00 27 -0.243640D-01 0.189036D-01 28 0.180039D-02 -0.201954D-03 0.329956D+00 29 -0.318009D-03 0.229950D-03 -0.100328D-01 0.187447D-01 30 0.319314D-02 -0.238492D-03 0.480413D+00 -0.183263D-01 0.757509D+00 31 0.523423D-03 -0.529688D-04 0.464871D-03 -0.207925D-03 0.703998D-03 32 -0.108418D-02 0.778699D-04 -0.166892D-02 0.418293D-03 -0.182451D-02 33 0.515038D-03 -0.841242D-04 0.247966D-03 0.214154D-03 0.449278D-03 31 32 33 31 0.403083D-01 32 -0.513265D-01 0.747216D-01 33 0.171277D-01 -0.236923D-01 0.109245D-01 Leave Link 716 at Wed Jul 2 10:22:40 2008, MaxMem= 6291456 cpu: 0.2 (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 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00127 0.00170 0.00499 0.00637 0.00981 Eigenvalues --- 0.01494 0.01781 0.03430 0.04052 0.08779 Eigenvalues --- 0.09381 0.10197 0.11312 0.13456 0.14940 Eigenvalues --- 0.16295 0.17669 0.20046 0.23187 0.47480 Eigenvalues --- 0.69363 0.81259 0.91418 2.23565 2.28617 Eigenvalues --- 2.35735 2.43298 Angle between quadratic step and forces= 63.51 degrees. Linear search not attempted -- first point. TrRot= -0.000038 -0.000050 -0.000020 -0.000004 0.000009 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.04839 0.00000 0.00000 0.00072 0.00068 1.04908 Y1 0.18552 -0.00006 0.00000 0.00086 0.00080 0.18632 Z1 -0.21356 0.00001 0.00000 0.00043 0.00040 -0.21316 X2 0.19735 0.00003 0.00000 0.00079 0.00078 0.19814 Y2 1.65684 -0.00003 0.00000 0.00135 0.00130 1.65814 Z2 1.90322 0.00004 0.00000 0.00005 0.00003 1.90326 X3 -2.05167 0.00004 0.00000 0.00018 0.00019 -2.05148 Y3 3.11585 -0.00004 0.00000 0.00038 0.00035 3.11620 Z3 1.78077 -0.00006 0.00000 -0.00111 -0.00111 1.77965 X4 1.61058 0.00006 0.00000 0.00032 0.00034 1.61092 Y4 1.66490 0.00007 0.00000 0.00116 0.00110 1.66600 Z4 4.18983 0.00003 0.00000 0.00024 0.00020 4.19003 X5 3.30227 -0.00008 0.00000 0.00018 0.00013 3.30239 Y5 -1.17371 0.00002 0.00000 0.00012 0.00004 -1.17367 Z5 -0.08930 0.00006 0.00000 0.00066 0.00061 -0.08869 X6 -0.34807 0.00002 0.00000 0.00034 0.00028 -0.34779 Y6 0.05040 0.00015 0.00000 0.00146 0.00141 0.05181 Z6 -2.52061 -0.00001 0.00000 0.00060 0.00058 -2.52003 X7 -1.49703 -0.00003 0.00000 -0.00107 -0.00115 -1.49818 Y7 -0.07560 -0.00006 0.00000 -0.00110 -0.00114 -0.07674 Z7 -4.43775 0.00001 0.00000 0.00160 0.00160 -4.43615 X8 5.29198 0.00006 0.00000 0.00028 0.00022 5.29220 Y8 -2.23707 0.00000 0.00000 0.00001 -0.00008 -2.23715 Z8 0.01849 -0.00004 0.00000 -0.00051 -0.00057 0.01792 X9 -3.93189 -0.00007 0.00000 -0.00092 -0.00091 -3.93280 Y9 4.33651 0.00001 0.00000 -0.00128 -0.00130 4.33521 Z9 1.68873 0.00002 0.00000 -0.00172 -0.00170 1.68703 X10 2.83380 -0.00005 0.00000 -0.00035 -0.00032 2.83348 Y10 1.61967 -0.00006 0.00000 -0.00187 -0.00194 1.61773 Z10 6.07101 -0.00005 0.00000 0.00052 0.00048 6.07149 X11 7.16921 0.00002 0.00000 -0.00017 -0.00024 7.16898 Y11 -5.06869 0.00001 0.00000 -0.00042 -0.00054 -5.06923 Z11 1.00216 -0.00001 0.00000 -0.00043 -0.00051 1.00165 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-3.067959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 2 10:22:40 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE1\Freq\UB3LYP\LANL2DZ\C6Cu1N4(2)\ZNAMESKI\02-Jul-20 08\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Fre q\\C6N4Cu1_1\\0,2\C,0.5547866626,0.0981720787,-0.1130091632\C,0.104434 0936,0.8767598918,1.0071422192\C,-1.085694951,1.6488376118,0.942340754 7\C,0.852284706,0.8810250654,2.2171602615\C,1.7474845304,-0.6210984248 ,-0.0472562495\C,-0.1841891047,0.0266697387,-1.3338476898\N,-0.7921929 738,-0.0400068912,-2.3483552518\N,2.8003962136,-1.1838063477,0.0097870 506\N,-2.0806659441,2.2947802768,0.8936372159\N,1.4995818275,0.8570920 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 6 minutes 12.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 2 10:22:40 2008.